diff --git a/.gitignore b/.gitignore
index 7b38327..2f8e926 100644
--- a/.gitignore
+++ b/.gitignore
@@ -108,8 +108,6 @@ ENV/
 # In-tree generated files
 */_version.py
 scripts/test_stability_protocol/
-*pdb
-*dcd
 *pt
 test_stability_protocol/
 guardowl/data/drugbank/
\ No newline at end of file
diff --git a/README.md b/README.md
index 0942138..be43114 100644
--- a/README.md
+++ b/README.md
@@ -20,10 +20,21 @@
 
 StableNetGuardOwl provides a robust suite for conducting stability tests on Neural Network Potentials (NNPs) used in molecular simulations. These tests are critical in validating NNPs for research and industrial applications, ensuring accuracy and reliability.
 
+
+## Installation
+
+Since openMM and PhysML use different package managers, obtaining a conda|mamba environment with the correct packages is not trivial.
+The following (note the order of the installation of the packages, this is critical for a working environment) has worked in the past:
+```bash
+mamba create --name owl python=3.11
+mamba activate owl
+pip install "physicsml[openmm, openeye, rdkit]"
+mamba install openmm-ml pytorch-gpu -c conda-forge
+mamba install openmmtools loguru typer openff-toolkit 
+```
 ## Features
 
 StableNetGuardOwl supports stability tests for NNPs integrated with `openMM` and those implemented within `openmm-ml` or the Exscientia `physics-ml` package.  
-Currently this supports a range of NNPs including but not limited to `SchNET`, `PaiNN`, `MACE`, and `nequip`.
 
 ## Test Matrix
 
@@ -67,16 +78,15 @@ There is an example `test_config.yaml` file provided in the `scripts` directory
 For a stability test using a pure 15 Angstrom waterbox the `config.yaml` file may look like this
 ```
 tests:
-  - protocol: "waterbox_protocol"  # which protocol is performed
+  - protocol: "waterbox_test"  # which protocol is performed
     edge_length: 15                # waterbox edge length in Angstrom
     ensemble: "NVT"                # thermodynamic esamble that is used. Oter options are 'NpT' and 'NVE'.
     nnp: "ani2x"                   # the NNP used
-    implementation: "nnpops"       # the implementation if multiple are available
     annealing: false               # simulated annealing to slowly reheat the system at the beginning of a simulation
     nr_of_simulation_steps: 10_000 # number of simulation steps
     temperature: 300               # in Kelvin
 ```
-It defines the potential (nnp and implementation), the number of simulation steps, temperature in Kelvin, and edge length of the waterbox in Angstrom as well as the thermodynamic ensemble (`NVT`). Passing this to the `perform_guardowls.py` script runs the tests
+It defines the potential, the number of simulation steps, temperature in Kelvin, and edge length of the waterbox in Angstrom as well as the thermodynamic ensemble (`NVT`). Passing this to the `perform_guardowls.py` script runs the tests
 
 To visualize the results, use the `visualize_results.ipynb` notebook.
 
@@ -105,7 +115,6 @@ To perform a DOF scan over a bond in ethanol you need to generate a yaml file co
 tests:
   - protocol: "perform_DOF_scan"
     nnp: "ani2x"
-    implementation: "torchani"
     DOF_definition: { "bond": [0, 2] }
     molecule_name: "ethanol"
 ```
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
index 4bb57c4..030e8b4 100644
--- a/devtools/conda-envs/test_env.yaml
+++ b/devtools/conda-envs/test_env.yaml
@@ -8,6 +8,7 @@ dependencies:
   - python
   - pip
   - openmm>=8.0
+  - openmm-ml
   - openmm-torch
   - openff-toolkit
   - openmmtools
@@ -27,6 +28,7 @@ dependencies:
   - pytest-cov
   - codecov
   - black
+  - rdkit
 
     # Testing
   - pytest
@@ -35,6 +37,4 @@ dependencies:
 
     # Pip-only installs
   - pip:
-      - nvidia-ml-py3
-      - nptyping
-      - git+https://github.com/openmm/openmm-ml.git
+      - physicsml
diff --git a/guardowl/analysis.py b/guardowl/analysis.py
index 425fb6c..2243d0a 100644
--- a/guardowl/analysis.py
+++ b/guardowl/analysis.py
@@ -2,6 +2,7 @@
 import numpy as np
 from typing import List, Tuple
 from loguru import logger as log
+from pathlib import Path
 
 
 class PropertyCalculator:
@@ -86,6 +87,31 @@ def calculate_water_rdf(self) -> np.ndarray:
         )
         return rdf_result
 
+    def experimental_water_rdf(self) -> np.ndarray:
+        """
+        Returns the data for the experimental radial distribution function (RDF) for
+        water molecules. This is taken from the file experimental_water_rdf.txt
+
+        Returns
+        -------
+        np.ndarray
+            The RDF values for water molecules.
+        """
+        # get cwd
+        base_path = Path(__file__).parent
+        exp_rdf_path = (base_path / "data/experimental_water_rdf.txt").resolve()
+
+        # load experimental water rdf data
+        rdf_data = np.loadtxt(exp_rdf_path)
+
+        # convert A to nm for use with mdtraj
+        rdf_x = [pt / 10 for pt in rdf_data[:, [0]]]
+
+        rdf_y = rdf_data[:, [1]]
+
+        # return O-O data
+        return rdf_x, rdf_y
+
     def _extract_water_bonds(self) -> List[Tuple[int, int]]:
         bond_list = []
         for bond in self.md_traj.topology.bonds:
@@ -217,5 +243,5 @@ def monitor_phi_psi(self) -> Tuple[np.ndarray, np.ndarray]:
 
         """
         _, phi_angles = md.compute_phi(self.md_traj)
-        _, psi_angle = md.compute_psi(self.md_traj)
+        _, psi_angles = md.compute_psi(self.md_traj)
         return (phi_angles, psi_angles)
diff --git a/guardowl/benchmark.py b/guardowl/benchmark.py
index 7bfab55..ae3a2d1 100644
--- a/guardowl/benchmark.py
+++ b/guardowl/benchmark.py
@@ -65,7 +65,6 @@ def __init__(  # type: ignore
         platform: str,
         qml_timing,
         reference_timing,
-        implementation: str = "",
     ) -> None:
         Process.__init__(self)
         self.simulation_factory = SimulationFactory()
@@ -74,7 +73,6 @@ def __init__(  # type: ignore
         self.nnp = nnp
         self.remove_constraints = remove_constraints
         self.platform = platform
-        self.implementation = implementation
         self.qml_timing = qml_timing
         self.reference_timing = reference_timing
 
@@ -97,14 +95,13 @@ def get_timing_for_spe_calculation(
     def run(self) -> None:
         # this is executed as soon as the process is started
 
-        print(f"{self.implementation=} {self.platform=}")
+        print(f"{self.platform=}")
         potential = MLPotential(self.nnp)
 
         system = self.system_factory.initialize_system(
             potential,
             self.testsystem.topology,
             self.remove_constraints,
-            implementation=self.implementation,
         )
 
         psim = self.simulation_factory.create_simulation(
@@ -164,7 +161,6 @@ def run_benchmark(
         testsystems: Generator[TestSystem, None, None],
         remove_constraints: bool,
         platform: str,
-        implementation: str = "",
     ) -> None:
         self.reference_timing, self.qml_timing, self.gpu_memory = [], [], []
         # start memory logger
@@ -186,7 +182,6 @@ def run_benchmark(
                 platform,
                 qml_timing,
                 reference_timing,
-                implementation,
             )
             simulation_test.start()
             log.info("Started simulation")
diff --git a/guardowl/data/experimental_water_rdf.txt b/guardowl/data/experimental_water_rdf.txt
new file mode 100644
index 0000000..710f1c4
--- /dev/null
+++ b/guardowl/data/experimental_water_rdf.txt
@@ -0,0 +1,402 @@
+0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+0.01 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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+6.00 0.9510 0.0017 0.9772 0.0033 0.9977 0.0019
+6.03 0.9582 0.0021 0.9759 0.0029 0.9993 0.0021
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+6.15 0.9862 0.0031 0.9731 0.0034 1.0033 0.0036
+6.18 0.9930 0.0034 0.9731 0.0039 1.0037 0.0036
+6.21 0.9999 0.0034 0.9737 0.0040 1.0039 0.0038
+6.24 1.0053 0.0031 0.9742 0.0043 1.0039 0.0038
+6.27 1.0114 0.0027 0.9752 0.0046 1.0039 0.0037
+6.30 1.0177 0.0027 0.9763 0.0045 1.0038 0.0033
+6.33 1.0226 0.0025 0.9778 0.0043 1.0035 0.0031
+6.36 1.0277 0.0025 0.9792 0.0042 1.0030 0.0028
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+6.42 1.0371 0.0023 0.9829 0.0035 1.0021 0.0020
+6.45 1.0411 0.0023 0.9850 0.0034 1.0013 0.0014
+6.48 1.0449 0.0022 0.9872 0.0029 1.0007 0.0013
+6.51 1.0483 0.0024 0.9893 0.0027 1.0000 0.0013
+6.54 1.0515 0.0022 0.9915 0.0022 0.9995 0.0014
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+6.75 1.0611 0.0013 1.0066 0.0013 0.9979 0.0041
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+6.81 1.0603 0.0014 1.0100 0.0017 0.9979 0.0043
+6.84 1.0589 0.0011 1.0115 0.0017 0.9982 0.0043
+6.87 1.0579 0.0015 1.0131 0.0016 0.9984 0.0045
+6.90 1.0560 0.0009 1.0143 0.0018 0.9989 0.0045
+6.93 1.0542 0.0010 1.0155 0.0017 0.9993 0.0045
+6.96 1.0520 0.0010 1.0167 0.0019 1.0000 0.0042
+6.99 1.0497 0.0011 1.0176 0.0016 1.0004 0.0040
+7.02 1.0467 0.0011 1.0184 0.0017 1.0010 0.0037
+7.05 1.0441 0.0012 1.0191 0.0015 1.0016 0.0035
+7.08 1.0407 0.0013 1.0198 0.0015 1.0021 0.0031
+7.11 1.0376 0.0010 1.0203 0.0015 1.0028 0.0028
+7.14 1.0347 0.0012 1.0204 0.0015 1.0033 0.0025
+7.17 1.0310 0.0009 1.0205 0.0015 1.0041 0.0022
+7.20 1.0276 0.0009 1.0208 0.0013 1.0046 0.0020
+7.23 1.0243 0.0009 1.0209 0.0013 1.0053 0.0015
+7.26 1.0205 0.0011 1.0208 0.0014 1.0058 0.0013
+7.29 1.0171 0.0008 1.0205 0.0012 1.0062 0.0011
+7.32 1.0136 0.0008 1.0202 0.0013 1.0069 0.0009
+7.35 1.0102 0.0006 1.0198 0.0014 1.0072 0.0009
+7.38 1.0066 0.0006 1.0195 0.0014 1.0076 0.0008
+7.41 1.0036 0.0005 1.0189 0.0012 1.0078 0.0008
+7.44 1.0005 0.0004 1.0184 0.0013 1.0081 0.0009
+7.47 0.9976 0.0003 1.0177 0.0014 1.0083 0.0011
+7.50 0.9947 0.0004 1.0171 0.0013 1.0084 0.0010
+7.53 0.9919 0.0005 1.0163 0.0012 1.0087 0.0011
+7.56 0.9895 0.0004 1.0156 0.0010 1.0088 0.0012
+7.59 0.9870 0.0004 1.0146 0.0009 1.0087 0.0012
+7.62 0.9849 0.0007 1.0137 0.0008 1.0087 0.0012
+7.65 0.9832 0.0008 1.0129 0.0008 1.0088 0.0012
+7.68 0.9812 0.0012 1.0117 0.0006 1.0085 0.0012
+7.71 0.9801 0.0009 1.0107 0.0007 1.0084 0.0012
+7.74 0.9786 0.0010 1.0096 0.0006 1.0082 0.0013
+7.77 0.9775 0.0010 1.0084 0.0007 1.0081 0.0014
+7.80 0.9770 0.0010 1.0075 0.0009 1.0079 0.0015
+7.83 0.9763 0.0012 1.0063 0.0012 1.0077 0.0015
+7.86 0.9759 0.0012 1.0052 0.0013 1.0074 0.0016
+7.89 0.9758 0.0013 1.0039 0.0014 1.0072 0.0016
+7.92 0.9758 0.0016 1.0027 0.0014 1.0071 0.0015
+7.95 0.9761 0.0013 1.0017 0.0016 1.0067 0.0017
+7.98 0.9768 0.0012 1.0004 0.0015 1.0063 0.0018
+8.01 0.9773 0.0013 0.9993 0.0016 1.0061 0.0016
+8.04 0.9779 0.0013 0.9983 0.0016 1.0058 0.0017
+8.07 0.9790 0.0012 0.9970 0.0016 1.0055 0.0018
+8.10 0.9800 0.0013 0.9962 0.0015 1.0051 0.0017
+8.13 0.9810 0.0009 0.9952 0.0016 1.0048 0.0017
+8.16 0.9823 0.0012 0.9941 0.0014 1.0044 0.0016
+8.19 0.9834 0.0007 0.9935 0.0013 1.0040 0.0016
+8.22 0.9848 0.0007 0.9925 0.0014 1.0037 0.0017
+8.25 0.9863 0.0006 0.9917 0.0012 1.0033 0.0017
+8.28 0.9876 0.0006 0.9914 0.0013 1.0030 0.0017
+8.31 0.9891 0.0006 0.9907 0.0011 1.0024 0.0017
+8.34 0.9908 0.0005 0.9902 0.0011 1.0019 0.0018
+8.37 0.9919 0.0005 0.9898 0.0010 1.0013 0.0017
+8.40 0.9936 0.0003 0.9895 0.0010 1.0010 0.0018
+8.43 0.9947 0.0005 0.9893 0.0009 1.0003 0.0019
+8.46 0.9962 0.0005 0.9891 0.0010 0.9998 0.0018
+8.49 0.9974 0.0006 0.9890 0.0011 0.9992 0.0018
+8.52 0.9985 0.0008 0.9888 0.0008 0.9986 0.0018
+8.55 0.9997 0.0009 0.9892 0.0011 0.9981 0.0018
+8.58 1.0008 0.0008 0.9893 0.0011 0.9975 0.0018
+8.61 1.0016 0.0006 0.9897 0.0012 0.9971 0.0017
+8.64 1.0021 0.0007 0.9899 0.0011 0.9964 0.0016
+8.67 1.0029 0.0009 0.9902 0.0010 0.9960 0.0016
+8.70 1.0037 0.0007 0.9907 0.0011 0.9955 0.0015
+8.73 1.0042 0.0009 0.9912 0.0011 0.9951 0.0013
+8.76 1.0046 0.0008 0.9916 0.0010 0.9945 0.0012
+8.79 1.0047 0.0006 0.9921 0.0009 0.9941 0.0011
+8.82 1.0050 0.0006 0.9929 0.0010 0.9938 0.0008
+8.85 1.0053 0.0006 0.9934 0.0009 0.9934 0.0007
+8.88 1.0050 0.0006 0.9940 0.0008 0.9931 0.0008
+8.91 1.0050 0.0005 0.9947 0.0009 0.9930 0.0008
+8.94 1.0049 0.0005 0.9954 0.0010 0.9928 0.0010
+8.97 1.0048 0.0006 0.9961 0.0010 0.9927 0.0010
+9.00 1.0047 0.0005 0.9966 0.0011 0.9926 0.0013
+9.03 1.0044 0.0006 0.9970 0.0011 0.9927 0.0015
+9.06 1.0039 0.0007 0.9975 0.0013 0.9928 0.0016
+9.09 1.0036 0.0004 0.9981 0.0013 0.9928 0.0016
+9.12 1.0030 0.0004 0.9986 0.0014 0.9930 0.0018
+9.15 1.0026 0.0006 0.9991 0.0013 0.9931 0.0018
+9.18 1.0025 0.0005 0.9995 0.0014 0.9933 0.0019
+9.21 1.0023 0.0008 0.9999 0.0014 0.9936 0.0019
+9.24 1.0016 0.0006 1.0002 0.0013 0.9939 0.0020
+9.27 1.0012 0.0005 1.0005 0.0013 0.9941 0.0018
+9.30 1.0010 0.0006 1.0007 0.0013 0.9945 0.0019
+9.33 1.0003 0.0003 1.0010 0.0012 0.9950 0.0019
+9.36 1.0005 0.0007 1.0012 0.0013 0.9952 0.0017
+9.39 1.0001 0.0005 1.0014 0.0010 0.9957 0.0016
+9.42 0.9996 0.0005 1.0016 0.0009 0.9962 0.0015
+9.45 0.9994 0.0004 1.0017 0.0008 0.9966 0.0012
+9.48 0.9991 0.0005 1.0017 0.0008 0.9970 0.0012
+9.51 0.9991 0.0004 1.0019 0.0007 0.9976 0.0010
+9.54 0.9988 0.0004 1.0020 0.0007 0.9978 0.0008
+9.57 0.9983 0.0003 1.0019 0.0005 0.9984 0.0007
+9.60 0.9984 0.0003 1.0019 0.0005 0.9989 0.0005
+9.63 0.9980 0.0002 1.0019 0.0007 0.9993 0.0004
+9.66 0.9977 0.0001 1.0017 0.0008 0.9997 0.0003
+9.69 0.9978 0.0003 1.0017 0.0009 1.0003 0.0003
+9.72 0.9975 0.0005 1.0018 0.0010 1.0004 0.0006
+9.75 0.9979 0.0004 1.0017 0.0012 1.0009 0.0004
+9.78 0.9977 0.0006 1.0016 0.0012 1.0013 0.0006
+9.81 0.9982 0.0006 1.0014 0.0012 1.0015 0.0007
+9.84 0.9979 0.0006 1.0014 0.0014 1.0019 0.0007
+9.87 0.9979 0.0007 1.0014 0.0014 1.0020 0.0008
+9.90 0.9980 0.0008 1.0012 0.0014 1.0023 0.0007
+9.93 0.9982 0.0007 1.0012 0.0015 1.0026 0.0007
+9.96 0.9985 0.0008 1.0011 0.0015 1.0027 0.0008
+9.99 0.9988 0.0007 1.0011 0.0013 1.0029 0.0007
+10.02 0.9990 0.0010 1.0009 0.0014 1.0030 0.0007
+10.05 0.9992 0.0009 1.0011 0.0014 1.0031 0.0007
+10.08 0.9998 0.0009 1.0009 0.0012 1.0032 0.0007
+10.11 1.0000 0.0008 1.0010 0.0011 1.0033 0.0007
+10.14 1.0003 0.0009 1.0009 0.0011 1.0033 0.0007
+10.17 1.0007 0.0007 1.0009 0.0010 1.0033 0.0008
+10.20 1.0010 0.0007 1.0009 0.0009 1.0032 0.0009
+10.23 1.0013 0.0008 1.0009 0.0008 1.0033 0.0009
+10.26 1.0018 0.0007 1.0009 0.0008 1.0032 0.0010
+10.29 1.0022 0.0006 1.0010 0.0008 1.0031 0.0010
+10.32 1.0025 0.0006 1.0011 0.0006 1.0031 0.0011
+10.35 1.0028 0.0007 1.0010 0.0005 1.0030 0.0012
+10.38 1.0029 0.0007 1.0012 0.0006 1.0030 0.0011
+10.41 1.0031 0.0003 1.0012 0.0005 1.0028 0.0011
+10.44 1.0036 0.0005 1.0012 0.0003 1.0028 0.0009
+10.47 1.0036 0.0005 1.0012 0.0003 1.0027 0.0010
+10.50 1.0037 0.0006 1.0013 0.0003 1.0027 0.0010
+10.53 1.0040 0.0008 1.0013 0.0002 1.0026 0.0008
+10.56 1.0041 0.0007 1.0012 0.0002 1.0024 0.0007
+10.59 1.0041 0.0006 1.0013 0.0004 1.0024 0.0005
+10.62 1.0037 0.0006 1.0014 0.0002 1.0023 0.0005
+10.65 1.0040 0.0007 1.0013 0.0003 1.0022 0.0005
+10.68 1.0039 0.0008 1.0015 0.0005 1.0022 0.0006
+10.71 1.0041 0.0009 1.0014 0.0005 1.0020 0.0007
+10.74 1.0040 0.0007 1.0017 0.0006 1.0020 0.0010
+10.77 1.0039 0.0008 1.0016 0.0006 1.0018 0.0014
+10.80 1.0037 0.0007 1.0014 0.0006 1.0016 0.0014
+10.83 1.0035 0.0009 1.0015 0.0008 1.0017 0.0016
+10.86 1.0033 0.0009 1.0018 0.0008 1.0015 0.0019
+10.89 1.0034 0.0008 1.0017 0.0008 1.0014 0.0021
+10.92 1.0031 0.0008 1.0018 0.0011 1.0013 0.0022
+10.95 1.0029 0.0009 1.0018 0.0010 1.0012 0.0024
+10.98 1.0027 0.0009 1.0017 0.0010 1.0009 0.0026
+11.01 1.0026 0.0010 1.0018 0.0009 1.0009 0.0026
+11.04 1.0022 0.0009 1.0019 0.0011 1.0007 0.0027
+11.07 1.0019 0.0011 1.0019 0.0010 1.0005 0.0026
+11.10 1.0018 0.0011 1.0018 0.0011 1.0004 0.0026
+11.13 1.0015 0.0011 1.0019 0.0010 1.0003 0.0024
+11.16 1.0013 0.0011 1.0018 0.0011 1.0000 0.0023
+11.19 1.0010 0.0011 1.0018 0.0010 0.9999 0.0023
+11.22 1.0008 0.0011 1.0016 0.0011 0.9998 0.0020
+11.25 1.0005 0.0011 1.0016 0.0011 0.9996 0.0017
+11.28 1.0001 0.0012 1.0015 0.0012 0.9995 0.0015
+11.31 0.9997 0.0011 1.0014 0.0013 0.9994 0.0012
+11.34 0.9995 0.0011 1.0013 0.0013 0.9991 0.0010
+11.37 0.9991 0.0009 1.0012 0.0016 0.9990 0.0006
+11.40 0.9989 0.0010 1.0011 0.0015 0.9989 0.0005
+11.43 0.9987 0.0008 1.0010 0.0017 0.9987 0.0004
+11.46 0.9982 0.0007 1.0008 0.0018 0.9986 0.0006
+11.49 0.9983 0.0009 1.0006 0.0018 0.9986 0.0009
+11.52 0.9982 0.0008 1.0004 0.0019 0.9984 0.0012
+11.55 0.9979 0.0006 1.0004 0.0018 0.9984 0.0014
+11.58 0.9977 0.0009 1.0001 0.0019 0.9984 0.0017
+11.61 0.9976 0.0008 1.0000 0.0019 0.9984 0.0019
+11.64 0.9975 0.0007 0.9998 0.0018 0.9984 0.0021
+11.67 0.9976 0.0007 0.9995 0.0018 0.9984 0.0021
+11.70 0.9973 0.0010 0.9993 0.0018 0.9984 0.0022
+11.73 0.9974 0.0008 0.9991 0.0018 0.9984 0.0023
+11.76 0.9971 0.0009 0.9989 0.0016 0.9985 0.0022
+11.79 0.9974 0.0010 0.9988 0.0015 0.9986 0.0021
+11.82 0.9972 0.0011 0.9984 0.0012 0.9987 0.0020
+11.85 0.9973 0.0013 0.9984 0.0011 0.9988 0.0019
+11.88 0.9974 0.0013 0.9981 0.0011 0.9989 0.0018
+11.91 0.9973 0.0015 0.9980 0.0009 0.9990 0.0016
+11.94 0.9975 0.0016 0.9978 0.0009 0.9992 0.0014
+11.97 0.9974 0.0016 0.9976 0.0008 0.9992 0.0012
+12.00 0.9974 0.0018 0.9975 0.0009 0.9993 0.0010
diff --git a/guardowl/parameters.py b/guardowl/parameters.py
index 61bbce6..3537f85 100644
--- a/guardowl/parameters.py
+++ b/guardowl/parameters.py
@@ -121,5 +121,6 @@ class DOFTestParameters(BaseParameters):
     """
 
     bond: List = field(default_factory=lambda: [])
+    bond_length_max: int = field(default_factory=int)
     angle: List = field(default_factory=lambda: [])
     torsion: List = field(default_factory=lambda: [])
diff --git a/guardowl/protocols.py b/guardowl/protocols.py
index af83a9b..a82d1a6 100644
--- a/guardowl/protocols.py
+++ b/guardowl/protocols.py
@@ -5,7 +5,7 @@
 
 import numpy as np
 from loguru import logger as log
-from openmm import State, System, unit, Platform
+from openmm import State, unit, Platform
 from openmm.app import Simulation, StateDataReporter, Topology
 
 from .parameters import (
@@ -18,9 +18,7 @@
 
 
 class StabilityTest:
-    """
-    Abstract base class for stability tests on molecular systems using OpenMM.
-    """
+    """ """
 
     implemented_ensembles = ["npt", "nvt", "nve"]
 
@@ -106,6 +104,7 @@ def _setup_simulation(
         """
 
         from .simulation import SimulationFactory
+        from openmm import MonteCarloBarostat
 
         sim = SimulationFactory.create_simulation(
             parameters.system,
@@ -126,6 +125,36 @@ def _setup_simulation(
             sim.minimizeEnergy(tolerance=minimization_tolerance, maxIterations=1_000)
             log.info("Energy minimization complete.")
 
+            """
+            log.info("Equilibrating system")
+
+            sim.context.setVelocitiesToTemperature(5*unit.kelvin)
+
+            log.info('Warming up the system...')
+
+            T = 5
+            mdsteps = 50000
+            for i in range(60):
+                sim.step(int(mdsteps/60))
+                temperature = (T+(i*T))*unit.kelvin
+                sim.integrator.setTemperature(temperature)
+
+
+            #NPT equilibration, reducing backbone constraints
+            mdsteps = 500000
+            #barostat = parameters.system.addForce(MonteCarloBarostat(unit.Quantity(1, unit.atmosphere), temperature))
+            
+            parameters.system.addForce(MonteCarloBarostat(unit.Quantity(1, unit.atmosphere), temperature))
+            
+            sim.context.reinitialize(True)
+            
+            log.info('Running NPT equilibration...')
+            
+            for i in range(100):
+                sim.step(int(mdsteps/100))
+                #sim.context.setParameter('k', (float(99.02-(i*0.98))*unit.kilojoule_per_mole/unit.angstrom**2))
+            """
+
         # Execute simulated annealing if enabled
         if getattr(parameters, "simulated_annealing", False):
             log.info("Running Simulated Annealing MD...")
@@ -173,15 +202,19 @@ def setup_simulation(self, parameters: DOFTestParameters) -> Simulation:
             env="vacuum",
         )
 
+        # Set initial positions
+        sim.context.setPositions(parameters.testsystem.positions)
+
         # write pdb file
-        pdb_path = f"{parameters.output_folder}/{parameters.log_file_name}.pdb"
-        with open(pdb_path, "w") as pdb_file:
+        output_file_name = f"{parameters.output_folder}/{parameters.log_file_name}"
+
+        state = sim.context.getState(getPositions=True, getEnergy=True)
+        PDBFile.writeFile(
+            parameters.testsystem.topology,
+            state.getPositions(),
+            open(f"{output_file_name}.pdb", "w"),
+        )
 
-            PDBFile.writeFile(
-                parameters.testsystem.topology,
-                parameters.testsystem.positions,
-                pdb_path,
-            )
         return sim
 
     def perform_scan(self, parameters: DOFTestParameters) -> None:
@@ -280,7 +313,9 @@ def perform_DOF_scan(
         initial_pos = parameters.testsystem.positions
         conformations, potential_energy, bond_length = [], [], []
 
-        for length in np.linspace(0, 10, 50):  # in angstrom
+        max_bond_stretch = parameters.bond_length_max
+
+        for length in np.linspace(0, max_bond_stretch, 100):  # in angstrom
             new_pos = self.set_bond_length(
                 initial_pos,
                 bond_atom1,
@@ -318,7 +353,7 @@ def perform_stability_test(
 
         parms.log_file_name = f"{parms.log_file_name}_{parms.temperature}"
 
-        sim = self._setup_simulation(parms, minimize=False)
+        sim = self._setup_simulation(parms, minimize=True)
         self._run_simulation(parms, sim)
 
 
@@ -398,10 +433,17 @@ def perform_stability_test(self, parms: StabilityTestParameters) -> None:
             self._run_simulation(_parms, qsim)
 
 
-def run_hipen_protocol(
-    hipen_idx: Union[int, List[int]],
-    nnp: str,
-    implementation: str,
+from openmmml import MLPotential
+from physicsml.plugins.openmm.physicsml_potential import (
+    MLPotential as PhysicsMLPotential,
+)
+
+
+def run_small_molecule_test(
+    smiles: Union[str, List[str]],
+    names: Union[str, List[str]],
+    nnp: Union[MLPotential, PhysicsMLPotential],  # intialized NNP
+    nnp_name: str,
     temperature: Union[int, List[int]],
     reporter: StateDataReporter,
     platform: Platform,
@@ -410,47 +452,39 @@ def run_hipen_protocol(
     nr_of_simulation_steps: int = 5_000_000,
 ):
     """
-    Executes stability tests for specified hipen molecules in vacuum using a neural network potential (NNP)
-    with a specific implementation at multiple temperatures.
+    Performs a vacuum stability test for one or more small molecules using a given neural network potential (NNP).
 
     Parameters
     ----------
-    hipen_idx : Union[int, List[int]]
-        The index or indices of the hipen molecule(s) to simulate.
-    nnp : str
-        The neural network potential to use for the simulation.
-    implementation : str
-        The specific implementation of the NNP.
+    smiles : Union[str, List[str]]
+        The SMILES string(s) of the small molecule(s) to test.
+    names : Union[str, List[str]]
+        The name(s) of the small molecule(s) to test.
+    nnp
+        The initialized neural network potential to use for the stability test.
     temperature : Union[int, List[int]]
-        The temperature or list of temperatures at which to perform the simulations.
-        Multiple temperatures trigger a multi-temperature protocol.
+        The simulation temperature or list of temperatures for multi-temperature protocols.
     reporter : StateDataReporter
         The OpenMM StateDataReporter for logging simulation progress.
     platform : Platform
-        The OpenMM Platform on which to run the simulations.
+        The OpenMM Platform on which to run the simulation.
     output_folder : str
-        The directory path where output files will be saved.
+        Directory where output files will be saved.
     device_index : int, optional
-        The index of the GPU device to use for the simulations, defaults to 0.
+        The index of the GPU device to use, defaults to 0.
     nr_of_simulation_steps : int, optional
-        The total number of simulation steps to perform, defaults to 5,000,000.
-
+        Total number of simulation steps, defaults to 5,000,000.
     """
-    from guardowl.testsystems import TestsystemFactory, SmallMoleculeVacuumOption
 
-    def _run_protocol(hipen_idx: int):
-        name = list(TestsystemFactory._HIPEN_SYSTEMS.keys())[hipen_idx]
+    from guardowl.testsystems import TestsystemFactory, SmallMoleculeVacuumOption
 
-        log.info(
-            f"Performing vacuum stability test for {name} using {nnp} with {implementation}."
-        )
-        opt = SmallMoleculeVacuumOption(name)
+    def _run_protocol(opt: SmallMoleculeVacuumOption):
+        log.info(f"Performing vacuum stability test for {opt.name}.")
 
         testsystem = TestsystemFactory().generate_testsystem(opt)
-        system = SystemFactory.initialize_system(
-            nnp, testsystem.topology, implementation
-        )
-        log_file_name = f"vacuum_{name}_{nnp}_{implementation}"
+        system = SystemFactory.initialize_system(nnp, testsystem.topology)
+        log_file_name = f"vacuum_{opt.name}"
+        log.info(f"Logging to {output_folder}/{log_file_name}")
 
         # Select protocol based on whether temperature is a list or a single value
         stability_test = (
@@ -477,19 +511,23 @@ def _run_protocol(hipen_idx: int):
         stability_test.perform_stability_test(params)
         log.info(f"\nSaving {params.log_file_name} files to {params.output_folder}")
 
-        # Run protocol for each specified hipen index
-        if isinstance(hipen_idx, int):
-            _run_protocol(hipen_idx)
-        else:
-            for idx in hipen_idx:
-                _run_protocol(idx)
+    # Run protocol for each specified hipen index
+    from guardowl.testsystems import SmallMoleculeVacuumOption
+
+    if isinstance(smiles, str):
+        opt = SmallMoleculeVacuumOption(smiles=smiles, name=names)
+        _run_protocol(opt)
+    else:
+        for smile, name in zip(smiles, names):
+            opt = SmallMoleculeVacuumOption(smiles=smile, name=name)
+            _run_protocol(opt)
 
 
-def run_waterbox_protocol(
+def run_waterbox_test(
     edge_length: int,
     ensemble: str,
     nnp: str,
-    implementation: str,
+    nnp_name: str,
     temperature: Union[int, List[int]],
     reporter: StateDataReporter,
     platform: Platform,
@@ -501,7 +539,7 @@ def run_waterbox_protocol(
 ):
     """
     Performs a stability test on a waterbox system with specified edge length using a
-    neural network potential (NNP) and implementation in a given ensemble at multiple temperatures.
+    neural network potential (NNP) in a given ensemble at multiple temperatures.
 
     Parameters
     ----------
@@ -511,8 +549,6 @@ def run_waterbox_protocol(
         The ensemble to simulate (e.g., 'NVT', 'NPT').
     nnp : str
         The neural network potential to use.
-    implementation : str
-        The specific implementation of the NNP.
     temperature : Union[int, List[int]]
         The simulation temperature or list of temperatures for multi-temperature protocols.
     reporter : StateDataReporter
@@ -532,7 +568,7 @@ def run_waterbox_protocol(
 
     """
     log.info(
-        f"Initiating waterbox stability test: {edge_length}A edge, {nnp} potential, {implementation} implementation, {ensemble} ensemble."
+        f"Initiating waterbox stability test: {edge_length}A edge, {nnp_name} potential, {ensemble} ensemble."
     )
     from openmm import unit
     from guardowl.testsystems import TestsystemFactory, LiquidOption
@@ -540,9 +576,9 @@ def run_waterbox_protocol(
     opt = LiquidOption(name="water", edge_length=edge_length * unit.angstrom)
 
     testsystem = TestsystemFactory().generate_testsystem(opt)
-    system = SystemFactory.initialize_system(nnp, testsystem.topology, implementation)
+    system = SystemFactory.initialize_system(nnp, testsystem.topology)
 
-    log_file_name = f"waterbox_{edge_length}A_{nnp}_{implementation}_{ensemble}"
+    log_file_name = f"waterbox_{edge_length}A_{nnp_name}_{ensemble}"
     if isinstance(temperature, list):
         log_file_name += f"_multi-temp"
     else:
@@ -571,12 +607,12 @@ def run_waterbox_protocol(
     log.info(f"Simulation files saved to {output_folder}")
 
 
-def run_pure_liquid_protocol(
+def run_organic_liquid_test(
     molecule_name: Union[str, List[str]],
     nr_of_molecule: Union[int, List[int]],
     ensemble: str,
     nnp: str,
-    implementation: str,
+    nnp_name: str,
     temperature: Union[int, List[int]],
     reporter: StateDataReporter,
     platform: Platform,
@@ -587,7 +623,7 @@ def run_pure_liquid_protocol(
     nr_of_equilibration_steps: int = 50_000,
 ):
     """
-    Executes stability tests for specified pure liquid systems, each containing a defined number of molecules, using a neural network potential (NNP) with a specified implementation at various temperatures.
+    Executes stability tests for specified pure liquid systems, each containing a defined number of molecules, using a neural network potential (NNP) at various temperatures.
 
     Parameters
     ----------
@@ -599,8 +635,6 @@ def run_pure_liquid_protocol(
         The ensemble to simulate (e.g., 'NVT', 'NPT').
     nnp : str
         The neural network potential to use.
-    implementation : str
-        The specific implementation of the NNP.
     temperature : Union[int, List[int]]
         The simulation temperature(s) for the stability test.
     reporter : StateDataReporter
@@ -636,14 +670,12 @@ def run_pure_liquid_protocol(
 
         opt = LiquidOption(name, nr_of_molecules)
         testsystem = TestsystemFactory().generate_testsystem(opt)
-        system = SystemFactory.initialize_system(
-            nnp, testsystem.topology, implementation
-        )
+        system = SystemFactory.initialize_system(nnp, testsystem.topology)
 
         temperature_str = (
             f"{temperature}K" if isinstance(temperature, int) else "multi-temp"
         )
-        log_file_name = f"pure_liquid_{name}_{nr_of_molecules}_{nnp}_{implementation}_{ensemble}_{temperature_str}"
+        log_file_name = f"pure_liquid_{name}_{nr_of_molecules}_{nnp_name}_{ensemble}_{temperature_str}"
 
         log.info(f"Simulation output will be written to {log_file_name}")
 
@@ -671,9 +703,9 @@ def run_pure_liquid_protocol(
 from typing import Literal
 
 
-def run_alanine_dipeptide_protocol(
+def run_alanine_dipeptide_test(
     nnp: str,
-    implementation: str,
+    nnp_name: str,
     temperature: int,
     reporter: StateDataReporter,
     platform: Platform,
@@ -685,14 +717,12 @@ def run_alanine_dipeptide_protocol(
     env: Literal["vacuum", "solution"] = "vacuum",
 ):
     """
-    Executes a stability test for an alanine dipeptide system within specified environmental conditions using a neural network potential (NNP) and its implementation.
+    Executes a stability test for an alanine dipeptide system within specified environmental conditions using a neural network potential (NNP).
 
     Parameters
     ----------
     nnp : str
         The neural network potential to use for the simulation.
-    implementation : str
-        The specific implementation of the NNP.
     temperature : int
         The temperature at which to perform the simulation, in Kelvin.
     reporter : StateDataReporter
@@ -714,7 +744,7 @@ def run_alanine_dipeptide_protocol(
 
     """
     log.info(
-        f"Initiating alanine dipeptide stability test in {env} using {nnp} potential with {implementation} implementation."
+        f"Initiating alanine dipeptide stability test in {env} using {nnp_name} potential."
     )
     from guardowl.testsystems import (
         SmallMoleculeVacuumOption,
@@ -730,9 +760,9 @@ def run_alanine_dipeptide_protocol(
         raise RuntimeError(f"Invalid environment option: {env}")
 
     testsystem = TestsystemFactory().generate_testsystem(opt)
-    system = SystemFactory.initialize_system(nnp, testsystem.topology, implementation)
+    system = SystemFactory.initialize_system(nnp, testsystem.topology)
     env_str = "vacuum" if env == "vacuum" else f"{env}_{ensemble}"
-    log_file_name = f"alanine_dipeptide_{env_str}_{nnp}_{implementation}_{temperature}K"
+    log_file_name = f"alanine_dipeptide_{env_str}_{nnp_name}_{temperature}K"
 
     log.info(f"Simulation output will be written to {log_file_name}")
 
@@ -759,45 +789,45 @@ def run_alanine_dipeptide_protocol(
 
 def run_DOF_scan(
     nnp: str,
-    implementation: str,
+    nnp_name: str,
     DOF_definition: Dict[str, list],
+    reporter: StateDataReporter,
     platform: Platform,
     output_folder: str,
     name: str = "ethanol",
+    bond_length_max: Union[int, float] = 10.0,
 ):
     """
     Executes a scan over a specified degree of freedom (DOF) for a given molecule using a neural
-    network potential (NNP) and its implementation.
-
+    network potential (NNP).
     Parameters
     ----------
     nnp : str
         The neural network potential to use for the simulation.
-    implementation : str
-        The specific implementation of the NNP.
     DOF_definition : Dict[str, list]
         The degrees of freedom to scan. Supported keys are 'bond', 'angle', and 'torsion'. Each key maps to a list of atom indices defining the DOF.
+    reporter : StateDataReporter
+        The OpenMM StateDataReporter for logging simulation progress.
     platform : Platform
         The OpenMM Platform on which to run the simulation.
     output_folder : str
         The directory where output files will be saved.
     name : str, optional
         The name of the molecule for simulation, defaults to 'ethanol'.
-
+    bond_length_max : Union[int, float] = 10.0
+        The maximum distance to stretch the bond too.
     """
-    log.info(
-        f"Initiating DOF scan for {name} using {nnp} with {implementation} implementation."
-    )
+    log.info(f"Initiating DOF scan for {name} using {nnp_name}.")
 
     from guardowl.protocols import BondProfileProtocol, DOFTestParameters
     from guardowl.testsystems import TestsystemFactory, SmallMoleculeVacuumOption
 
     opt = SmallMoleculeVacuumOption(name=name)
 
-    testsystem = TestsystemFactory().generate_testsystem(name)
-    system = SystemFactory.initialize_system(nnp, testsystem.topology, implementation)
+    testsystem = TestsystemFactory().generate_testsystem(opt)
+    system = SystemFactory.initialize_system(nnp, testsystem.topology)
 
-    log_file_name = f"DOF_scan_{name}_{nnp}_{implementation}"
+    log_file_name = f"DOF_scan_{name}_{nnp_name}"
 
     if "bond" in DOF_definition:
         protocol = BondProfileProtocol()
@@ -817,18 +847,22 @@ def run_DOF_scan(
         testsystem=testsystem,
         output_folder=output_folder,
         log_file_name=log_file_name,
+        bond_length_max=bond_length_max,
         **DOF_definition,
     )
+
     log.info(
         f"Performing {dof_type} scan with DOF definition: {DOF_definition[dof_type]}"
     )
+
     protocol.perform_scan(params)
+
     log.info(f"Scan results saved to {output_folder}")
 
 
 def run_detect_minimum(
     nnp: str,
-    implementation: str,
+    nnp_name: str,
     platform: Platform,
     output_folder: str,
     percentage: int = 10,
@@ -841,8 +875,6 @@ def run_detect_minimum(
     ----------
     nnp : str
         The neural network potential to use for the minimization test.
-    implementation : str
-        The implementation details of the neural network potential.
     platform : Platform
         The OpenMM Platform to perform simulations on.
     output_folder : str
@@ -907,7 +939,7 @@ def _above_threshold(mol: Chem.Mol) -> bool:
     counter = 0
 
     log.info(
-        f"Performing minimization for {nr_of_molecules_to_test} molecules using {nnp} with {implementation}."
+        f"Performing minimization for {nr_of_molecules_to_test} molecules using {nnp_name}."
     )
 
     for (_, minimized_position), (
@@ -945,10 +977,8 @@ def _above_threshold(mol: Chem.Mol) -> bool:
             continue
         # set the minimized positions
         reference_testsystem.positions = minimized_position
-        system = SystemFactory.initialize_system(
-            nnp, reference_testsystem.topology, implementation
-        )
-        log_file_name = f"ref_{name}_{nnp}_{implementation}"
+        system = SystemFactory.initialize_system(nnp, reference_testsystem.topology)
+        log_file_name = f"ref_{name}_{nnp}"
 
         params = MinimizationTestParameters(
             platform=platform,
@@ -971,10 +1001,8 @@ def _above_threshold(mol: Chem.Mol) -> bool:
         minimize_testsystem = reference_testsystem
         minimize_testsystem.positions = start_position
 
-        system = SystemFactory.initialize_system(
-            nnp, minimize_testsystem.topology, implementation
-        )
-        log_file_name = f"minimize_{name}_{nnp}_{implementation}"
+        system = SystemFactory.initialize_system(nnp, minimize_testsystem.topology)
+        log_file_name = f"minimize_{name}_{nnp_name}"
 
         params = MinimizationTestParameters(
             platform=platform,
diff --git a/guardowl/setup.py b/guardowl/setup.py
index 5d302d9..21f5248 100644
--- a/guardowl/setup.py
+++ b/guardowl/setup.py
@@ -1,11 +1,10 @@
-from typing import Tuple, Optional
-from loguru import logger as log
+from io import StringIO
+from typing import Optional
 
+from loguru import logger as log
 from openmm.app import PDBFile
-
 from rdkit import Chem
 from rdkit.Chem import AllChem
-from io import StringIO
 
 
 def generate_molecule_from_smiles(smiles: str) -> Optional[Chem.Mol]:
@@ -79,3 +78,62 @@ def generate_molecule_from_sdf(path: str) -> Optional[Chem.Mol]:
 
     log.error(f"Failed to load molecule from SDF file: {path}")
     return None
+
+
+from typing import Dict, Union
+from openmmml import MLPotential
+from physicsml.plugins.openmm.physicsml_potential import (
+    MLPotential as PhysicsMLPotential,
+)
+
+
+class PotentialFactory:
+
+    def __init__(self) -> None:
+        pass
+
+    @staticmethod
+    def initialize_potential(
+        params: Dict[str, Union[str, float, int]]
+    ) -> Union["MLPotential", "PhysicsMLPotential"]:
+        """
+        Initializes a potential based on the provided parameters.
+
+        Parameters
+        ----------
+        params : Dict[str, Union[str, float, int]]
+            A dictionary containing the parameters for the potential. The required keys are:
+            - "provider": The provider of the potential, either "openmm-ml" or "physics-ml".
+            - "model_name": The name of the model.
+            - "precision": The precision of the model (only for "physics-ml" provider).
+            - "position_scaling": The scaling factor for the position (only for "physics-ml" provider).
+            - "output_scaling": The scaling factor for the output (only for "physics-ml" provider).
+            - "model_path": The path to the model file (only for "physics-ml" provider).
+
+        Returns
+        -------
+        MLPotential
+            An instance of the appropriate potential class based on the provided parameters.
+        """
+
+        log.info(
+            f"Initialize {params['model_name']} potential from {params['provider']}"
+        )
+        kwargs = {}
+        if params["provider"] == "openmm-ml":
+            kwargs["name"] = params["model_name"].lower()
+        elif params["provider"] == "physics-ml":
+
+            kwargs["name"] = "physicsml_model"  # that key word needs to be present
+            kwargs["precision"] = str(params["precision"]) # NOTE: precision has to be passed as str 
+            kwargs["position_scaling"] = float(params["position_scaling"])
+            kwargs["output_scaling"] = float(params["output_scaling"])
+            kwargs["model_path"] = params.get("model_path", None)
+            kwargs["repo_url"] = params.get("repo_url", None)
+            kwargs["rev"] = params.get("rev", None)
+            kwargs["device"] = params.get("device", None)
+            kwargs["model_path_in_repo"] = params.get("model_path_in_repo", None)
+        else:
+            raise RuntimeError(f"Unsupported potential type: {params}")
+
+        return MLPotential(**kwargs)
diff --git a/guardowl/simulation.py b/guardowl/simulation.py
index 2046484..548da66 100644
--- a/guardowl/simulation.py
+++ b/guardowl/simulation.py
@@ -1,5 +1,5 @@
 import logging
-from typing import List, Type, Optional
+from typing import List, Literal, Optional, Type
 
 from loguru import logger as log
 from openmm import LangevinIntegrator, Platform, System, unit
@@ -8,7 +8,6 @@
 from openmmtools.integrators import BAOABIntegrator
 
 from .constants import collision_rate, stepsize
-from typing import Literal
 
 
 class SimulationFactory:
@@ -59,11 +58,12 @@ def create_simulation(
                 MonteCarloBarostat(unit.Quantity(1, unit.atmosphere), temperature)
             )
 
-        simulation = Simulation(topology, system, integrator, platform)
-
         if platform.getName() == "CUDA":
-            simulation.context.setPlatformProperty("CudaDeviceIndex", str(device_index))
-            simulation.context.setPlatformProperty("CudaPrecision", "mixed")
+            prop = {"CudaDeviceIndex": str(device_index), "CudaPrecision": "mixed"}
+            simulation = Simulation(topology, system, integrator, platform, prop)
+        else:
+            simulation = Simulation(topology, system, integrator, platform)
+
         return simulation
 
 
@@ -72,7 +72,6 @@ class SystemFactory:
     def initialize_system(
         potential: Type[MLPotential],
         topology: Topology,
-        implementation: str = "torchani",
     ) -> System:
         """
         Initialize an OpenMM system using a machine learning potential.
@@ -83,8 +82,6 @@ def initialize_system(
             The machine learning potential class.
         topology : Topology
             The OpenMM topology object.
-        implementation : str, optional
-            The specific implementation of the ML potential, by default "".
 
         Returns
         -------
@@ -97,7 +94,4 @@ def initialize_system(
         >>> topology = Topology()
         >>> system = SystemFactory.initialize_system(potential, topology)
         """
-        return potential.createSystem(
-            topology,
-            implementation=implementation,
-        )
+        return potential.createSystem(topology, implementation="torchani")
diff --git a/guardowl/tests/data/physics-ml/mace/featurisation_metadata.json b/guardowl/tests/data/physics-ml/mace/featurisation_metadata.json
new file mode 100644
index 0000000..b9acffc
--- /dev/null
+++ b/guardowl/tests/data/physics-ml/mace/featurisation_metadata.json
@@ -0,0 +1,164 @@
+{
+    "config": [
+        {
+            "column": "mol_bytes",
+            "representations": [
+                {
+                    "as": "{feature_name}",
+                    "config": {
+                        "atomic_energies": {
+                            "1": -0.5978583943827134,
+                            "6": -38.08933878049795,
+                            "7": -54.711968298621066,
+                            "8": -75.19106774742086,
+                            "9": -99.80348506781634,
+                            "16": -398.1577125334925,
+                            "17": -460.1681939421027
+                        },
+                        "atomic_number_mapping": {
+                            "1": 0,
+                            "6": 1,
+                            "7": 2,
+                            "8": 3,
+                            "9": 4,
+                            "16": 5,
+                            "17": 6
+                        },
+                        "backend": "rdkit"
+                    },
+                    "name": "physicsml_features",
+                    "presets": {}
+                }
+            ]
+        }
+    ],
+    "runtime": {
+        "Jinja2": "3.1.3",
+        "Markdown": "3.5.2",
+        "MarkupSafe": "2.1.5",
+        "PyYAML": "6.0.1",
+        "Pygments": "2.17.2",
+        "Werkzeug": "3.0.1",
+        "absl-py": "2.1.0",
+        "aiohttp": "3.9.3",
+        "aiosignal": "1.3.1",
+        "asttokens": "2.4.1",
+        "attrs": "23.2.0",
+        "boto3": "1.34.50",
+        "botocore": "1.34.50",
+        "certifi": "2024.2.2",
+        "charset-normalizer": "3.3.2",
+        "cloudpathlib": "0.18.1",
+        "cmake": "3.28.3",
+        "colorama": "0.4.6",
+        "comm": "0.2.1",
+        "datasets": "2.17.1",
+        "debugpy": "1.6.7",
+        "decorator": "5.1.1",
+        "dill": "0.3.8",
+        "e3nn": "0.5.1",
+        "evaluate": "0.4.1",
+        "exceptiongroup": "1.2.0",
+        "executing": "2.0.1",
+        "filelock": "3.13.1",
+        "frozenlist": "1.4.1",
+        "fsspec": "2023.10.0",
+        "grpcio": "1.62.0",
+        "h5py": "3.10.0",
+        "huggingface-hub": "0.21.1",
+        "idna": "3.6",
+        "importlib-metadata": "7.0.1",
+        "ipykernel": "6.29.3",
+        "ipython": "8.22.1",
+        "jedi": "0.19.1",
+        "jmespath": "1.0.1",
+        "joblib": "1.3.2",
+        "jupyter_client": "8.6.0",
+        "jupyter_core": "5.7.1",
+        "lark-parser": "0.12.0",
+        "lightning": "2.2.0.post0",
+        "lightning-utilities": "0.10.1",
+        "lit": "17.0.6",
+        "matplotlib-inline": "0.1.6",
+        "mergedeep": "1.3.4",
+        "molflux": "0.3.0",
+        "more-itertools": "10.2.0",
+        "mpmath": "1.3.0",
+        "multidict": "6.0.5",
+        "multiprocess": "0.70.16",
+        "nest_asyncio": "1.6.0",
+        "networkx": "3.2.1",
+        "numpy": "1.26.4",
+        "nvidia-cublas-cu11": "11.10.3.66",
+        "nvidia-cuda-cupti-cu11": "11.7.101",
+        "nvidia-cuda-nvrtc-cu11": "11.7.99",
+        "nvidia-cuda-runtime-cu11": "11.7.99",
+        "nvidia-cudnn-cu11": "8.5.0.96",
+        "nvidia-cufft-cu11": "10.9.0.58",
+        "nvidia-curand-cu11": "10.2.10.91",
+        "nvidia-cusolver-cu11": "11.4.0.1",
+        "nvidia-cusparse-cu11": "11.7.4.91",
+        "nvidia-nccl-cu11": "2.14.3",
+        "nvidia-nvtx-cu11": "11.7.91",
+        "opt-einsum": "3.3.0",
+        "opt-einsum-fx": "0.1.4",
+        "packaging": "23.2",
+        "pandas": "2.2.1",
+        "parso": "0.8.3",
+        "pexpect": "4.9.0",
+        "physicsml": "0.1.1",
+        "pickleshare": "0.7.5",
+        "pillow": "10.2.0",
+        "pip": "23.3.1",
+        "platformdirs": "4.2.0",
+        "prompt-toolkit": "3.0.42",
+        "protobuf": "4.25.3",
+        "psutil": "5.9.0",
+        "ptyprocess": "0.7.0",
+        "pure-eval": "0.2.2",
+        "pyarrow": "15.0.0",
+        "pyarrow-hotfix": "0.6",
+        "pydantic": "1.10.14",
+        "pyparsing": "3.1.1",
+        "python-dateutil": "2.8.2",
+        "pytorch-lightning": "2.2.0.post0",
+        "pytz": "2024.1",
+        "pyzmq": "25.1.2",
+        "qlient": "1.0.0",
+        "qlient-core": "1.0.1",
+        "rapidfuzz": "3.6.1",
+        "rdkit": "2023.9.5",
+        "requests": "2.31.0",
+        "responses": "0.18.0",
+        "s3transfer": "0.10.0",
+        "scikit-learn": "1.4.1.post1",
+        "scipy": "1.12.0",
+        "setuptools": "68.2.2",
+        "six": "1.16.0",
+        "stack-data": "0.6.2",
+        "sympy": "1.12",
+        "tenacity": "8.2.3",
+        "tensorboard": "2.16.2",
+        "tensorboard-data-server": "0.7.2",
+        "thefuzz": "0.22.1",
+        "threadpoolctl": "3.3.0",
+        "torch": "2.0.1",
+        "torch_geometric": "2.5.0",
+        "torchani": "2.2.3",
+        "torchmetrics": "1.3.1",
+        "tornado": "6.3.3",
+        "tqdm": "4.66.2",
+        "traitlets": "5.14.1",
+        "triton": "2.0.0",
+        "typing_extensions": "4.10.0",
+        "tzdata": "2024.1",
+        "urllib3": "2.0.7",
+        "wcwidth": "0.2.13",
+        "websocket-client": "1.7.0",
+        "wheel": "0.41.2",
+        "xxhash": "3.4.1",
+        "yarl": "1.9.4",
+        "zipp": "3.17.0"
+    },
+    "version": 1
+}
\ No newline at end of file
diff --git a/guardowl/tests/data/physics-ml/mace/model_config.json b/guardowl/tests/data/physics-ml/mace/model_config.json
new file mode 100644
index 0000000..78e0b48
--- /dev/null
+++ b/guardowl/tests/data/physics-ml/mace/model_config.json
@@ -0,0 +1,164 @@
+{
+    "config": {
+        "avg_num_neighbours": 12.0,
+        "compile": false,
+        "compute_forces": false,
+        "correlation": 3,
+        "datamodule": {
+            "atomic_numbers_col": "physicsml_atom_numbers",
+            "cell": null,
+            "coordinates_col": "physicsml_coordinates",
+            "cut_off": 5.0,
+            "edge_attrs_col": "physicsml_bond_features",
+            "edge_idxs_col": "physicsml_bond_idxs",
+            "max_nbins": 1000000,
+            "node_attrs_col": "physicsml_atom_features",
+            "node_idxs_col": "physicsml_atom_idxs",
+            "num_elements": 7,
+            "num_workers": 7,
+            "pbc": null,
+            "pre_batch": null,
+            "pre_batch_in_memory": false,
+            "predict": {
+                "batch_size": 1
+            },
+            "self_interaction": false,
+            "test": {
+                "batch_size": 1,
+                "mode": "max_size"
+            },
+            "total_atomic_energy_col": "physicsml_total_atomic_energy",
+            "train": {
+                "batch_size": 128,
+                "drop_last": true,
+                "mode": "max_size_cycle"
+            },
+            "train_batch_size": null,
+            "use_scaled_positions": false,
+            "validation": {
+                "batch_size": 128,
+                "mode": "max_size"
+            },
+            "validation_batch_size": null,
+            "y_edge_scalars": null,
+            "y_edge_vector": null,
+            "y_graph_scalars": [
+                "energies"
+            ],
+            "y_graph_vector": null,
+            "y_node_scalars": null,
+            "y_node_vector": null
+        },
+        "float32_matmul_precision": null,
+        "hidden_irreps": "128x0e + 128x1o",
+        "max_ell": 3,
+        "mlp_irreps": "16x0e",
+        "num_bessel": 8,
+        "num_edge_feats": 0,
+        "num_interactions": 2,
+        "num_node_feats": 7,
+        "num_polynomial_cutoff": 5,
+        "optimizer": {
+            "config": {
+                "amsgrad": true,
+                "lr": 0.001
+            },
+            "name": "AdamW"
+        },
+        "scaling_mean": 0.2674,
+        "scaling_std": 39.5163,
+        "scheduler": {
+            "config": {
+                "factor": 0.8,
+                "patience": 50
+            },
+            "frequency": 1,
+            "interval": "epoch",
+            "monitor": "val/total/loss",
+            "name": "ReduceLROnPlateau",
+            "strict": true
+        },
+        "train_features": null,
+        "trainer": {
+            "accelerator": "gpu",
+            "accumulate_grad_batches": 1,
+            "barebones": false,
+            "benchmark": null,
+            "callbacks": [
+                {
+                    "name": "LearningRateMonitor"
+                },
+                {
+                    "config": {
+                        "mode": "min",
+                        "monitor": "val/total/loss",
+                        "patience": 100
+                    },
+                    "name": "EarlyStopping"
+                },
+                {
+                    "config": {
+                        "dirpath": "ANI_model_training/checkpoints/mace/",
+                        "every_n_epochs": 5,
+                        "monitor": "val/total/loss",
+                        "save_last": true,
+                        "save_top_k": 1
+                    },
+                    "name": "ModelCheckpoint"
+                }
+            ],
+            "check_val_every_n_epoch": 1,
+            "default_root_dir": "training",
+            "detect_anomaly": false,
+            "deterministic": null,
+            "devices": 1,
+            "enable_checkpointing": true,
+            "enable_model_summary": true,
+            "enable_progress_bar": true,
+            "fast_dev_run": false,
+            "gradient_clip_algorithm": "norm",
+            "gradient_clip_val": 20.0,
+            "inference_mode": true,
+            "limit_predict_batches": null,
+            "limit_test_batches": null,
+            "limit_train_batches": null,
+            "limit_val_batches": null,
+            "log_every_n_steps": 50,
+            "logger": true,
+            "max_epochs": 350,
+            "max_steps": -1,
+            "max_time": null,
+            "min_epochs": null,
+            "min_steps": null,
+            "num_nodes": 1,
+            "num_sanity_val_steps": null,
+            "overfit_batches": 0.0,
+            "precision": 32,
+            "profiler": null,
+            "reload_dataloaders_every_n_epochs": 0,
+            "strategy": "auto",
+            "sync_batchnorm": false,
+            "use_distributed_sampler": true,
+            "val_check_interval": null
+        },
+        "transfer_learning": null,
+        "x_features": [
+            "physicsml_atom_idxs",
+            "physicsml_atom_numbers",
+            "physicsml_coordinates",
+            "physicsml_total_atomic_energy"
+        ],
+        "y_features": [
+            "energies"
+        ],
+        "y_graph_scalars_loss_config": {
+            "name": "WeightedMSELoss"
+        },
+        "y_graph_vector_loss_config": null,
+        "y_node_scalars_loss_config": null,
+        "y_node_vector_loss_config": null
+    },
+    "name": "mace_model",
+    "tag": "mace_model",
+    "version": "0.3.0"
+}
\ No newline at end of file
diff --git a/guardowl/tests/data/physics-ml/mace/requirements.txt b/guardowl/tests/data/physics-ml/mace/requirements.txt
new file mode 100644
index 0000000..4117171
--- /dev/null
+++ b/guardowl/tests/data/physics-ml/mace/requirements.txt
@@ -0,0 +1,126 @@
+Jinja2==3.1.3
+Markdown==3.5.2
+MarkupSafe==2.1.5
+PyYAML==6.0.1
+Pygments==2.17.2
+Werkzeug==3.0.1
+absl-py==2.1.0
+aiohttp==3.9.3
+aiosignal==1.3.1
+asttokens==2.4.1
+attrs==23.2.0
+boto3==1.34.50
+botocore==1.34.50
+certifi==2024.2.2
+charset-normalizer==3.3.2
+cloudpathlib==0.18.1
+cmake==3.28.3
+colorama==0.4.6
+comm==0.2.1
+datasets==2.17.1
+debugpy==1.6.7
+decorator==5.1.1
+dill==0.3.8
+e3nn==0.5.1
+evaluate==0.4.1
+exceptiongroup==1.2.0
+executing==2.0.1
+filelock==3.13.1
+frozenlist==1.4.1
+fsspec==2023.10.0
+grpcio==1.62.0
+h5py==3.10.0
+huggingface-hub==0.21.1
+idna==3.6
+importlib-metadata==7.0.1
+ipykernel==6.29.3
+ipython==8.22.1
+jedi==0.19.1
+jmespath==1.0.1
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+jupyter_client==8.6.0
+jupyter_core==5.7.1
+lark-parser==0.12.0
+lightning-utilities==0.10.1
+lightning==2.2.0.post0
+lit==17.0.6
+matplotlib-inline==0.1.6
+mergedeep==1.3.4
+molflux==0.3.0
+more-itertools==10.2.0
+mpmath==1.3.0
+multidict==6.0.5
+multiprocess==0.70.16
+nest_asyncio==1.6.0
+networkx==3.2.1
+numpy==1.26.4
+nvidia-cublas-cu11==11.10.3.66
+nvidia-cuda-cupti-cu11==11.7.101
+nvidia-cuda-nvrtc-cu11==11.7.99
+nvidia-cuda-runtime-cu11==11.7.99
+nvidia-cudnn-cu11==8.5.0.96
+nvidia-cufft-cu11==10.9.0.58
+nvidia-curand-cu11==10.2.10.91
+nvidia-cusolver-cu11==11.4.0.1
+nvidia-cusparse-cu11==11.7.4.91
+nvidia-nccl-cu11==2.14.3
+nvidia-nvtx-cu11==11.7.91
+opt-einsum-fx==0.1.4
+opt-einsum==3.3.0
+packaging==23.2
+pandas==2.2.1
+parso==0.8.3
+pexpect==4.9.0
+physicsml==0.1.1
+pickleshare==0.7.5
+pillow==10.2.0
+pip==23.3.1
+platformdirs==4.2.0
+prompt-toolkit==3.0.42
+protobuf==4.25.3
+psutil==5.9.0
+ptyprocess==0.7.0
+pure-eval==0.2.2
+pyarrow-hotfix==0.6
+pyarrow==15.0.0
+pydantic==1.10.14
+pyparsing==3.1.1
+python-dateutil==2.8.2
+pytorch-lightning==2.2.0.post0
+pytz==2024.1
+pyzmq==25.1.2
+qlient-core==1.0.1
+qlient==1.0.0
+rapidfuzz==3.6.1
+rdkit==2023.9.5
+requests==2.31.0
+responses==0.18.0
+s3transfer==0.10.0
+scikit-learn==1.4.1.post1
+scipy==1.12.0
+setuptools==68.2.2
+six==1.16.0
+stack-data==0.6.2
+sympy==1.12
+tenacity==8.2.3
+tensorboard-data-server==0.7.2
+tensorboard==2.16.2
+thefuzz==0.22.1
+threadpoolctl==3.3.0
+torch==2.0.1
+torch_geometric==2.5.0
+torchani==2.2.3
+torchmetrics==1.3.1
+tornado==6.3.3
+tqdm==4.66.2
+traitlets==5.14.1
+triton==2.0.0
+typing_extensions==4.10.0
+tzdata==2024.1
+urllib3==2.0.7
+wcwidth==0.2.13
+websocket-client==1.7.0
+wheel==0.41.2
+xxhash==3.4.1
+yarl==1.9.4
+zipp==3.17.0
\ No newline at end of file
diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.csv b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.csv
new file mode 100644
index 0000000..a57e918
--- /dev/null
+++ b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.csv
@@ -0,0 +1,201 @@
+#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Box Volume (nm^3)","Density (g/mL)","Speed (ns/day)"
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diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.dcd b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.dcd
new file mode 100644
index 0000000..8e3051d
Binary files /dev/null and b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.dcd differ
diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.pdb b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.pdb
new file mode 100644
index 0000000..27e99f5
--- /dev/null
+++ b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_nnpops_npt_300K_300.pdb
@@ -0,0 +1,319 @@
+REMARK   1 CREATED WITH OPENMM 8.0, 2024-05-30
+CRYST1   15.000   15.000   15.000  90.00  90.00  90.00 P 1           1 
+HETATM    1  O   HOH A   1      -3.414  -3.888  -1.647  1.00  0.00           O  
+HETATM    2  H1  HOH A   1      -2.810  -4.099  -2.415  1.00  0.00           H  
+HETATM    3  H2  HOH A   1      -4.181  -3.333  -1.969  1.00  0.00           H  
+HETATM    4  O   HOH A   2       3.000   1.063  -0.784  1.00  0.00           O  
+HETATM    5  H1  HOH A   2       2.511   1.541  -0.054  1.00  0.00           H  
+HETATM    6  H2  HOH A   2       3.670   0.439  -0.383  1.00  0.00           H  
+HETATM    7  O   HOH A   3      -1.583   4.316   6.857  1.00  0.00           O  
+HETATM    8  H1  HOH A   3      -1.034   5.046   6.449  1.00  0.00           H  
+HETATM    9  H2  HOH A   3      -2.008   3.774   6.132  1.00  0.00           H  
+HETATM   10  O   HOH A   4       4.615  -4.634  -0.487  1.00  0.00           O  
+HETATM   11  H1  HOH A   4       4.343  -3.693  -0.690  1.00  0.00           H  
+HETATM   12  H2  HOH A   4       4.316  -4.875   0.437  1.00  0.00           H  
+HETATM   13  O   HOH A   5      -6.048   2.518   3.304  1.00  0.00           O  
+HETATM   14  H1  HOH A   5      -6.202   3.398   3.753  1.00  0.00           H  
+HETATM   15  H2  HOH A   5      -5.118   2.487   2.939  1.00  0.00           H  
+HETATM   16  O   HOH A   6       3.518   5.106  -2.102  1.00  0.00           O  
+HETATM   17  H1  HOH A   6       3.279   4.193  -2.432  1.00  0.00           H  
+HETATM   18  H2  HOH A   6       2.846   5.768  -2.433  1.00  0.00           H  
+HETATM   19  O   HOH A   7       3.486  -6.576   3.795  1.00  0.00           O  
+HETATM   20  H1  HOH A   7       4.479  -6.664   3.866  1.00  0.00           H  
+HETATM   21  H2  HOH A   7       3.069  -6.788   4.679  1.00  0.00           H  
+HETATM   22  O   HOH A   8       6.777  -3.528  -1.995  1.00  0.00           O  
+HETATM   23  H1  HOH A   8       6.949  -2.608  -1.642  1.00  0.00           H  
+HETATM   24  H2  HOH A   8       6.411  -4.102  -1.262  1.00  0.00           H  
+HETATM   25  O   HOH A   9       1.505  -0.210  -3.110  1.00  0.00           O  
+HETATM   26  H1  HOH A   9       2.006   0.288  -2.403  1.00  0.00           H  
+HETATM   27  H2  HOH A   9       0.669   0.288  -3.340  1.00  0.00           H  
+HETATM   28  O   HOH A  10       0.367  -3.730  -1.356  1.00  0.00           O  
+HETATM   29  H1  HOH A  10       1.144  -3.734  -1.986  1.00  0.00           H  
+HETATM   30  H2  HOH A  10      -0.477  -3.578  -1.870  1.00  0.00           H  
+HETATM   31  O   HOH A  11      -1.776  -4.741   3.797  1.00  0.00           O  
+HETATM   32  H1  HOH A  11      -1.416  -5.383   3.120  1.00  0.00           H  
+HETATM   33  H2  HOH A  11      -1.037  -4.154   4.127  1.00  0.00           H  
+HETATM   34  O   HOH A  12       1.983  -4.794   6.359  1.00  0.00           O  
+HETATM   35  H1  HOH A  12       2.893  -4.429   6.559  1.00  0.00           H  
+HETATM   36  H2  HOH A  12       1.814  -5.598   6.929  1.00  0.00           H  
+HETATM   37  O   HOH A  13       4.394   5.481   4.825  1.00  0.00           O  
+HETATM   38  H1  HOH A  13       5.011   6.268   4.822  1.00  0.00           H  
+HETATM   39  H2  HOH A  13       3.524   5.737   4.404  1.00  0.00           H  
+HETATM   40  O   HOH A  14       2.354  -1.294  -7.416  1.00  0.00           O  
+HETATM   41  H1  HOH A  14       1.381  -1.090  -7.526  1.00  0.00           H  
+HETATM   42  H2  HOH A  14       2.504  -1.735  -6.531  1.00  0.00           H  
+HETATM   43  O   HOH A  15       1.550   6.819   0.233  1.00  0.00           O  
+HETATM   44  H1  HOH A  15       1.713   7.723   0.629  1.00  0.00           H  
+HETATM   45  H2  HOH A  15       2.345   6.544  -0.307  1.00  0.00           H  
+HETATM   46  O   HOH A  16       6.948   3.313   3.756  1.00  0.00           O  
+HETATM   47  H1  HOH A  16       7.872   3.182   4.114  1.00  0.00           H  
+HETATM   48  H2  HOH A  16       6.795   4.285   3.575  1.00  0.00           H  
+HETATM   49  O   HOH A  17       2.426   4.504  -6.771  1.00  0.00           O  
+HETATM   50  H1  HOH A  17       2.917   5.348  -6.554  1.00  0.00           H  
+HETATM   51  H2  HOH A  17       1.833   4.657  -7.561  1.00  0.00           H  
+HETATM   52  O   HOH A  18      -2.005  -0.780  -4.333  1.00  0.00           O  
+HETATM   53  H1  HOH A  18      -1.533  -0.535  -3.487  1.00  0.00           H  
+HETATM   54  H2  HOH A  18      -1.352  -1.181  -4.975  1.00  0.00           H  
+HETATM   55  O   HOH A  19      -5.422   5.164   1.379  1.00  0.00           O  
+HETATM   56  H1  HOH A  19      -5.140   5.995   0.900  1.00  0.00           H  
+HETATM   57  H2  HOH A  19      -5.482   4.408   0.728  1.00  0.00           H  
+HETATM   58  O   HOH A  20      -4.875   5.710  -3.642  1.00  0.00           O  
+HETATM   59  H1  HOH A  20      -4.256   5.345  -2.946  1.00  0.00           H  
+HETATM   60  H2  HOH A  20      -5.320   4.954  -4.122  1.00  0.00           H  
+HETATM   61  O   HOH A  21      -3.525  -5.857   0.384  1.00  0.00           O  
+HETATM   62  H1  HOH A  21      -2.904  -5.666   1.144  1.00  0.00           H  
+HETATM   63  H2  HOH A  21      -3.563  -5.063  -0.223  1.00  0.00           H  
+HETATM   64  O   HOH A  22      -1.091  -6.208   1.809  1.00  0.00           O  
+HETATM   65  H1  HOH A  22      -1.067  -7.208   1.788  1.00  0.00           H  
+HETATM   66  H2  HOH A  22      -0.331  -5.846   1.269  1.00  0.00           H  
+HETATM   67  O   HOH A  23      -1.515  -0.304   3.001  1.00  0.00           O  
+HETATM   68  H1  HOH A  23      -0.929  -0.905   2.458  1.00  0.00           H  
+HETATM   69  H2  HOH A  23      -1.124  -0.196   3.916  1.00  0.00           H  
+HETATM   70  O   HOH A  24      -5.640   0.452   0.459  1.00  0.00           O  
+HETATM   71  H1  HOH A  24      -5.242  -0.265   1.030  1.00  0.00           H  
+HETATM   72  H2  HOH A  24      -6.528   0.148   0.112  1.00  0.00           H  
+HETATM   73  O   HOH A  25      -6.987   0.396   6.850  1.00  0.00           O  
+HETATM   74  H1  HOH A  25      -7.974   0.547   6.797  1.00  0.00           H  
+HETATM   75  H2  HOH A  25      -6.621   0.253   5.930  1.00  0.00           H  
+HETATM   76  O   HOH A  26      -6.001  -4.723   1.288  1.00  0.00           O  
+HETATM   77  H1  HOH A  26      -5.842  -4.882   2.263  1.00  0.00           H  
+HETATM   78  H2  HOH A  26      -5.358  -5.270   0.752  1.00  0.00           H  
+HETATM   79  O   HOH A  27       2.917  -2.096   1.610  1.00  0.00           O  
+HETATM   80  H1  HOH A  27       1.951  -1.878   1.756  1.00  0.00           H  
+HETATM   81  H2  HOH A  27       3.050  -3.084   1.677  1.00  0.00           H  
+HETATM   82  O   HOH A  28       5.159   4.568   1.170  1.00  0.00           O  
+HETATM   83  H1  HOH A  28       4.773   5.482   1.299  1.00  0.00           H  
+HETATM   84  H2  HOH A  28       4.467   3.881   1.390  1.00  0.00           H  
+HETATM   85  O   HOH A  29       0.789   1.379   6.731  1.00  0.00           O  
+HETATM   86  H1  HOH A  29       0.725   2.228   6.206  1.00  0.00           H  
+HETATM   87  H2  HOH A  29       1.747   1.193   6.947  1.00  0.00           H  
+HETATM   88  O   HOH A  30       2.893  -4.778   1.838  1.00  0.00           O  
+HETATM   89  H1  HOH A  30       2.925  -5.393   2.626  1.00  0.00           H  
+HETATM   90  H2  HOH A  30       2.172  -5.076   1.213  1.00  0.00           H  
+HETATM   91  O   HOH A  31      -0.493  -0.670   5.527  1.00  0.00           O  
+HETATM   92  H1  HOH A  31      -0.228  -1.467   6.069  1.00  0.00           H  
+HETATM   93  H2  HOH A  31       0.084   0.108   5.774  1.00  0.00           H  
+HETATM   94  O   HOH A  32       6.600   0.720   2.403  1.00  0.00           O  
+HETATM   95  H1  HOH A  32       6.565   1.229   1.543  1.00  0.00           H  
+HETATM   96  H2  HOH A  32       6.581   1.360   3.170  1.00  0.00           H  
+HETATM   97  O   HOH A  33      -2.263  -6.619  -5.112  1.00  0.00           O  
+HETATM   98  H1  HOH A  33      -2.510  -6.972  -6.014  1.00  0.00           H  
+HETATM   99  H2  HOH A  33      -1.805  -7.336  -4.587  1.00  0.00           H  
+HETATM  100  O   HOH A  34      -2.536   4.180  -5.167  1.00  0.00           O  
+HETATM  101  H1  HOH A  34      -1.886   4.902  -4.931  1.00  0.00           H  
+HETATM  102  H2  HOH A  34      -3.185   4.524  -5.847  1.00  0.00           H  
+HETATM  103  O   HOH A  35       6.893   6.072   2.580  1.00  0.00           O  
+HETATM  104  H1  HOH A  35       7.546   6.731   2.207  1.00  0.00           H  
+HETATM  105  H2  HOH A  35       6.560   5.481   1.846  1.00  0.00           H  
+HETATM  106  O   HOH A  36       1.251  -5.892  -0.082  1.00  0.00           O  
+HETATM  107  H1  HOH A  36       1.158  -6.713  -0.645  1.00  0.00           H  
+HETATM  108  H2  HOH A  36       0.818  -5.119  -0.546  1.00  0.00           H  
+HETATM  109  O   HOH A  37      -3.384   1.111  -0.959  1.00  0.00           O  
+HETATM  110  H1  HOH A  37      -4.056   0.784  -0.294  1.00  0.00           H  
+HETATM  111  H2  HOH A  37      -3.791   1.108  -1.872  1.00  0.00           H  
+HETATM  112  O   HOH A  38      -2.539  -3.106   0.963  1.00  0.00           O  
+HETATM  113  H1  HOH A  38      -2.487  -3.337  -0.009  1.00  0.00           H  
+HETATM  114  H2  HOH A  38      -3.294  -2.468   1.114  1.00  0.00           H  
+HETATM  115  O   HOH A  39       2.665  -3.592  -3.230  1.00  0.00           O  
+HETATM  116  H1  HOH A  39       3.048  -2.791  -3.689  1.00  0.00           H  
+HETATM  117  H2  HOH A  39       3.369  -4.021  -2.664  1.00  0.00           H  
+HETATM  118  O   HOH A  40      -0.696   0.084  -0.214  1.00  0.00           O  
+HETATM  119  H1  HOH A  40      -1.668   0.126  -0.445  1.00  0.00           H  
+HETATM  120  H2  HOH A  40      -0.452  -0.853   0.034  1.00  0.00           H  
+HETATM  121  O   HOH A  41       3.749   3.020   3.816  1.00  0.00           O  
+HETATM  122  H1  HOH A  41       4.331   3.790   4.077  1.00  0.00           H  
+HETATM  123  H2  HOH A  41       3.950   2.236   4.404  1.00  0.00           H  
+HETATM  124  O   HOH A  42      -3.154   2.670   4.914  1.00  0.00           O  
+HETATM  125  H1  HOH A  42      -3.151   1.943   5.601  1.00  0.00           H  
+HETATM  126  H2  HOH A  42      -2.809   2.312   4.047  1.00  0.00           H  
+HETATM  127  O   HOH A  43       1.026  -5.698  -5.495  1.00  0.00           O  
+HETATM  128  H1  HOH A  43       1.641  -5.339  -6.197  1.00  0.00           H  
+HETATM  129  H2  HOH A  43       0.365  -4.992  -5.239  1.00  0.00           H  
+HETATM  130  O   HOH A  44       1.259   3.238  -4.715  1.00  0.00           O  
+HETATM  131  H1  HOH A  44       1.977   2.992  -4.063  1.00  0.00           H  
+HETATM  132  H2  HOH A  44       1.675   3.491  -5.588  1.00  0.00           H  
+HETATM  133  O   HOH A  45      -5.947   3.493  -0.829  1.00  0.00           O  
+HETATM  134  H1  HOH A  45      -6.280   2.628  -0.454  1.00  0.00           H  
+HETATM  135  H2  HOH A  45      -4.998   3.384  -1.125  1.00  0.00           H  
+HETATM  136  O   HOH A  46      -5.363  -1.946   1.661  1.00  0.00           O  
+HETATM  137  H1  HOH A  46      -5.614  -2.913   1.684  1.00  0.00           H  
+HETATM  138  H2  HOH A  46      -4.943  -1.689   2.532  1.00  0.00           H  
+HETATM  139  O   HOH A  47      -5.943   0.119   4.330  1.00  0.00           O  
+HETATM  140  H1  HOH A  47      -5.963   0.981   3.824  1.00  0.00           H  
+HETATM  141  H2  HOH A  47      -5.033  -0.289   4.257  1.00  0.00           H  
+HETATM  142  O   HOH A  48       2.319   6.287   3.085  1.00  0.00           O  
+HETATM  143  H1  HOH A  48       2.077   7.153   2.648  1.00  0.00           H  
+HETATM  144  H2  HOH A  48       2.392   5.572   2.391  1.00  0.00           H  
+HETATM  145  O   HOH A  49      -3.832  -1.491   3.670  1.00  0.00           O  
+HETATM  146  H1  HOH A  49      -2.995  -0.965   3.822  1.00  0.00           H  
+HETATM  147  H2  HOH A  49      -3.692  -2.435   3.967  1.00  0.00           H  
+HETATM  148  O   HOH A  50       3.234   2.772  -2.914  1.00  0.00           O  
+HETATM  149  H1  HOH A  50       3.270   2.362  -2.003  1.00  0.00           H  
+HETATM  150  H2  HOH A  50       4.117   2.650  -3.369  1.00  0.00           H  
+HETATM  151  O   HOH A  51      -4.750   4.975   4.063  1.00  0.00           O  
+HETATM  152  H1  HOH A  51      -4.780   4.903   3.066  1.00  0.00           H  
+HETATM  153  H2  HOH A  51      -4.016   4.394   4.416  1.00  0.00           H  
+HETATM  154  O   HOH A  52      -4.899   3.343   7.257  1.00  0.00           O  
+HETATM  155  H1  HOH A  52      -4.901   2.563   7.882  1.00  0.00           H  
+HETATM  156  H2  HOH A  52      -4.461   3.080   6.397  1.00  0.00           H  
+HETATM  157  O   HOH A  53       0.719   2.187   0.831  1.00  0.00           O  
+HETATM  158  H1  HOH A  53       0.041   2.896   0.634  1.00  0.00           H  
+HETATM  159  H2  HOH A  53       0.339   1.290   0.604  1.00  0.00           H  
+HETATM  160  O   HOH A  54      -1.518   3.261  -1.523  1.00  0.00           O  
+HETATM  161  H1  HOH A  54      -2.175   4.015  -1.536  1.00  0.00           H  
+HETATM  162  H2  HOH A  54      -1.997   2.404  -1.332  1.00  0.00           H  
+HETATM  163  O   HOH A  55      -3.171   0.164   6.198  1.00  0.00           O  
+HETATM  164  H1  HOH A  55      -2.373  -0.407   6.004  1.00  0.00           H  
+HETATM  165  H2  HOH A  55      -3.295   0.238   7.187  1.00  0.00           H  
+HETATM  166  O   HOH A  56       1.265   3.665   5.160  1.00  0.00           O  
+HETATM  167  H1  HOH A  56       0.512   3.811   4.518  1.00  0.00           H  
+HETATM  168  H2  HOH A  56       2.102   3.465   4.652  1.00  0.00           H  
+HETATM  169  O   HOH A  57      -4.097  -3.839   4.687  1.00  0.00           O  
+HETATM  170  H1  HOH A  57      -4.701  -4.554   4.334  1.00  0.00           H  
+HETATM  171  H2  HOH A  57      -3.160  -4.016   4.386  1.00  0.00           H  
+HETATM  172  O   HOH A  58       4.821  -6.994  -6.658  1.00  0.00           O  
+HETATM  173  H1  HOH A  58       4.022  -7.123  -7.246  1.00  0.00           H  
+HETATM  174  H2  HOH A  58       4.691  -7.497  -5.804  1.00  0.00           H  
+HETATM  175  O   HOH A  59      -0.492   4.491   0.765  1.00  0.00           O  
+HETATM  176  H1  HOH A  59       0.366   5.000   0.687  1.00  0.00           H  
+HETATM  177  H2  HOH A  59      -0.835   4.273  -0.148  1.00  0.00           H  
+HETATM  178  O   HOH A  60      -0.035  -2.299   1.940  1.00  0.00           O  
+HETATM  179  H1  HOH A  60      -0.950  -2.670   1.786  1.00  0.00           H  
+HETATM  180  H2  HOH A  60       0.413  -2.811   2.673  1.00  0.00           H  
+HETATM  181  O   HOH A  61       6.210   1.919   0.045  1.00  0.00           O  
+HETATM  182  H1  HOH A  61       5.879   2.832   0.283  1.00  0.00           H  
+HETATM  183  H2  HOH A  61       6.396   1.878  -0.937  1.00  0.00           H  
+HETATM  184  O   HOH A  62      -0.837   4.301   3.643  1.00  0.00           O  
+HETATM  185  H1  HOH A  62      -0.822   5.186   4.109  1.00  0.00           H  
+HETATM  186  H2  HOH A  62      -0.843   4.446   2.653  1.00  0.00           H  
+HETATM  187  O   HOH A  63       1.103  -3.378   4.143  1.00  0.00           O  
+HETATM  188  H1  HOH A  63       1.255  -4.049   4.868  1.00  0.00           H  
+HETATM  189  H2  HOH A  63       1.593  -2.534   4.361  1.00  0.00           H  
+HETATM  190  O   HOH A  64      -3.221   5.726  -1.262  1.00  0.00           O  
+HETATM  191  H1  HOH A  64      -3.778   6.392  -0.766  1.00  0.00           H  
+HETATM  192  H2  HOH A  64      -2.438   6.189  -1.678  1.00  0.00           H  
+HETATM  193  O   HOH A  65       6.151  -7.395   4.350  1.00  0.00           O  
+HETATM  194  H1  HOH A  65       6.444  -6.480   4.075  1.00  0.00           H  
+HETATM  195  H2  HOH A  65       6.845  -8.062   4.078  1.00  0.00           H  
+HETATM  196  O   HOH A  66       5.337  -1.064   0.623  1.00  0.00           O  
+HETATM  197  H1  HOH A  66       4.453  -1.365   0.980  1.00  0.00           H  
+HETATM  198  H2  HOH A  66       5.843  -0.587   1.342  1.00  0.00           H  
+HETATM  199  O   HOH A  67      -7.607  -1.198  -0.563  1.00  0.00           O  
+HETATM  200  H1  HOH A  67      -7.199  -1.700   0.200  1.00  0.00           H  
+HETATM  201  H2  HOH A  67      -7.162  -1.468  -1.416  1.00  0.00           H  
+HETATM  202  O   HOH A  68       3.405   6.822  -5.973  1.00  0.00           O  
+HETATM  203  H1  HOH A  68       2.786   7.577  -6.191  1.00  0.00           H  
+HETATM  204  H2  HOH A  68       4.342   7.167  -5.909  1.00  0.00           H  
+HETATM  205  O   HOH A  69       3.581  -1.319  -4.405  1.00  0.00           O  
+HETATM  206  H1  HOH A  69       4.342  -0.702  -4.209  1.00  0.00           H  
+HETATM  207  H2  HOH A  69       2.734  -0.928  -4.044  1.00  0.00           H  
+HETATM  208  O   HOH A  70      -5.975   6.679   5.773  1.00  0.00           O  
+HETATM  209  H1  HOH A  70      -5.543   6.008   5.170  1.00  0.00           H  
+HETATM  210  H2  HOH A  70      -6.023   6.310   6.701  1.00  0.00           H  
+HETATM  211  O   HOH A  71       2.596  -1.122   4.892  1.00  0.00           O  
+HETATM  212  H1  HOH A  71       2.245  -0.582   4.127  1.00  0.00           H  
+HETATM  213  H2  HOH A  71       3.163  -0.542   5.477  1.00  0.00           H  
+HETATM  214  O   HOH A  72      -0.687   6.586   5.623  1.00  0.00           O  
+HETATM  215  H1  HOH A  72      -1.619   6.884   5.831  1.00  0.00           H  
+HETATM  216  H2  HOH A  72      -0.089   7.384   5.558  1.00  0.00           H  
+HETATM  217  O   HOH A  73       7.366   2.939  -2.315  1.00  0.00           O  
+HETATM  218  H1  HOH A  73       6.620   2.687  -2.932  1.00  0.00           H  
+HETATM  219  H2  HOH A  73       7.975   3.585  -2.776  1.00  0.00           H  
+HETATM  220  O   HOH A  74      -7.630  -0.065  -4.948  1.00  0.00           O  
+HETATM  221  H1  HOH A  74      -6.740  -0.399  -4.637  1.00  0.00           H  
+HETATM  222  H2  HOH A  74      -7.756  -0.299  -5.912  1.00  0.00           H  
+HETATM  223  O   HOH A  75       0.329  -3.247  -4.423  1.00  0.00           O  
+HETATM  224  H1  HOH A  75       0.415  -2.643  -5.215  1.00  0.00           H  
+HETATM  225  H2  HOH A  75       1.237  -3.438  -4.049  1.00  0.00           H  
+HETATM  226  O   HOH A  76       2.585   3.902   1.709  1.00  0.00           O  
+HETATM  227  H1  HOH A  76       1.820   3.424   1.278  1.00  0.00           H  
+HETATM  228  H2  HOH A  76       2.922   3.364   2.482  1.00  0.00           H  
+HETATM  229  O   HOH A  77      -4.285   5.485  -6.868  1.00  0.00           O  
+HETATM  230  H1  HOH A  77      -5.063   5.954  -6.449  1.00  0.00           H  
+HETATM  231  H2  HOH A  77      -4.618   4.767  -7.478  1.00  0.00           H  
+HETATM  232  O   HOH A  78       5.351  -2.977  -6.041  1.00  0.00           O  
+HETATM  233  H1  HOH A  78       4.708  -2.269  -5.752  1.00  0.00           H  
+HETATM  234  H2  HOH A  78       4.992  -3.876  -5.790  1.00  0.00           H  
+HETATM  235  O   HOH A  79      -0.353  -3.432   6.975  1.00  0.00           O  
+HETATM  236  H1  HOH A  79       0.611  -3.679   6.873  1.00  0.00           H  
+HETATM  237  H2  HOH A  79      -0.902  -4.263   7.064  1.00  0.00           H  
+HETATM  238  O   HOH A  80       2.044   7.265  -3.004  1.00  0.00           O  
+HETATM  239  H1  HOH A  80       2.360   7.293  -3.953  1.00  0.00           H  
+HETATM  240  H2  HOH A  80       1.160   7.727  -2.933  1.00  0.00           H  
+HETATM  241  O   HOH A  81       4.208  -7.486  -1.878  1.00  0.00           O  
+HETATM  242  H1  HOH A  81       4.541  -6.579  -1.622  1.00  0.00           H  
+HETATM  243  H2  HOH A  81       3.526  -7.791  -1.214  1.00  0.00           H  
+HETATM  244  O   HOH A  82      -0.193   5.402  -4.370  1.00  0.00           O  
+HETATM  245  H1  HOH A  82       0.174   4.489  -4.549  1.00  0.00           H  
+HETATM  246  H2  HOH A  82      -0.046   5.637  -3.409  1.00  0.00           H  
+HETATM  247  O   HOH A  83      -0.525   6.814  -1.790  1.00  0.00           O  
+HETATM  248  H1  HOH A  83      -0.399   7.594  -2.403  1.00  0.00           H  
+HETATM  249  H2  HOH A  83      -0.023   6.973  -0.940  1.00  0.00           H  
+HETATM  250  O   HOH A  84       6.407  -5.010   3.351  1.00  0.00           O  
+HETATM  251  H1  HOH A  84       5.611  -4.607   3.802  1.00  0.00           H  
+HETATM  252  H2  HOH A  84       6.627  -4.483   2.530  1.00  0.00           H  
+HETATM  253  O   HOH A  85      -3.848  -6.475  -2.868  1.00  0.00           O  
+HETATM  254  H1  HOH A  85      -3.937  -5.527  -2.561  1.00  0.00           H  
+HETATM  255  H2  HOH A  85      -3.710  -6.493  -3.858  1.00  0.00           H  
+HETATM  256  O   HOH A  86       4.569  -3.276   4.948  1.00  0.00           O  
+HETATM  257  H1  HOH A  86       4.943  -3.364   5.871  1.00  0.00           H  
+HETATM  258  H2  HOH A  86       3.759  -2.690   4.971  1.00  0.00           H  
+HETATM  259  O   HOH A  87       5.624   2.333  -4.084  1.00  0.00           O  
+HETATM  260  H1  HOH A  87       5.420   2.422  -5.059  1.00  0.00           H  
+HETATM  261  H2  HOH A  87       5.694   1.365  -3.846  1.00  0.00           H  
+HETATM  262  O   HOH A  88      -1.619  -4.747  -3.338  1.00  0.00           O  
+HETATM  263  H1  HOH A  88      -1.801  -5.354  -4.111  1.00  0.00           H  
+HETATM  264  H2  HOH A  88      -0.753  -4.270  -3.485  1.00  0.00           H  
+HETATM  265  O   HOH A  89       5.443   2.224  -7.004  1.00  0.00           O  
+HETATM  266  H1  HOH A  89       5.176   3.101  -7.403  1.00  0.00           H  
+HETATM  267  H2  HOH A  89       4.864   1.499  -7.375  1.00  0.00           H  
+HETATM  268  O   HOH A  90      -4.340  -2.527   7.152  1.00  0.00           O  
+HETATM  269  H1  HOH A  90      -5.301  -2.274   7.267  1.00  0.00           H  
+HETATM  270  H2  HOH A  90      -4.216  -2.968   6.264  1.00  0.00           H  
+HETATM  271  O   HOH A  91      -4.347   2.616  -3.538  1.00  0.00           O  
+HETATM  272  H1  HOH A  91      -3.660   2.987  -4.162  1.00  0.00           H  
+HETATM  273  H2  HOH A  91      -5.211   2.493  -4.027  1.00  0.00           H  
+HETATM  274  O   HOH A  92      -6.378  -7.215  -2.360  1.00  0.00           O  
+HETATM  275  H1  HOH A  92      -6.686  -7.407  -1.428  1.00  0.00           H  
+HETATM  276  H2  HOH A  92      -5.379  -7.200  -2.385  1.00  0.00           H  
+HETATM  277  O   HOH A  93       6.878  -3.269   1.211  1.00  0.00           O  
+HETATM  278  H1  HOH A  93       6.156  -2.620   0.972  1.00  0.00           H  
+HETATM  279  H2  HOH A  93       7.698  -2.768   1.489  1.00  0.00           H  
+HETATM  280  O   HOH A  94      -2.008   1.804  -5.798  1.00  0.00           O  
+HETATM  281  H1  HOH A  94      -2.149   2.769  -5.579  1.00  0.00           H  
+HETATM  282  H2  HOH A  94      -1.660   1.326  -4.992  1.00  0.00           H  
+HETATM  283  O   HOH A  95       6.372  -0.938   6.116  1.00  0.00           O  
+HETATM  284  H1  HOH A  95       6.957  -0.900   6.926  1.00  0.00           H  
+HETATM  285  H2  HOH A  95       5.946  -1.841   6.055  1.00  0.00           H  
+HETATM  286  O   HOH A  96      -2.701   2.203   2.209  1.00  0.00           O  
+HETATM  287  H1  HOH A  96      -2.218   1.329   2.257  1.00  0.00           H  
+HETATM  288  H2  HOH A  96      -2.291   2.772   1.496  1.00  0.00           H  
+HETATM  289  O   HOH A  97      -0.316  -1.042  -6.558  1.00  0.00           O  
+HETATM  290  H1  HOH A  97      -0.420  -0.142  -6.980  1.00  0.00           H  
+HETATM  291  H2  HOH A  97      -0.791  -1.727  -7.111  1.00  0.00           H  
+HETATM  292  O   HOH A  98      -4.890  -1.806  -4.927  1.00  0.00           O  
+HETATM  293  H1  HOH A  98      -4.064  -1.410  -4.526  1.00  0.00           H  
+HETATM  294  H2  HOH A  98      -4.981  -1.497  -5.874  1.00  0.00           H  
+HETATM  295  O   HOH A  99      -5.964  -6.596  -5.481  1.00  0.00           O  
+HETATM  296  H1  HOH A  99      -5.827  -6.907  -4.541  1.00  0.00           H  
+HETATM  297  H2  HOH A  99      -6.940  -6.449  -5.644  1.00  0.00           H  
+HETATM  298  O   HOH A 100      -5.784  -5.828   3.805  1.00  0.00           O  
+HETATM  299  H1  HOH A 100      -6.405  -5.903   4.585  1.00  0.00           H  
+HETATM  300  H2  HOH A 100      -5.352  -6.714   3.636  1.00  0.00           H  
+HETATM  301  O   HOH A 101      -6.542   3.405  -5.032  1.00  0.00           O  
+HETATM  302  H1  HOH A 101      -7.493   3.711  -4.976  1.00  0.00           H  
+HETATM  303  H2  HOH A 101      -6.271   3.334  -5.992  1.00  0.00           H  
+HETATM  304  O   HOH A 102      -0.412   1.513  -3.261  1.00  0.00           O  
+HETATM  305  H1  HOH A 102      -0.566   2.167  -2.520  1.00  0.00           H  
+HETATM  306  H2  HOH A 102      -0.024   1.990  -4.050  1.00  0.00           H  
+HETATM  307  O   HOH A 103      -5.856  -2.988  -2.609  1.00  0.00           O  
+HETATM  308  H1  HOH A 103      -5.508  -2.587  -3.456  1.00  0.00           H  
+HETATM  309  H2  HOH A 103      -6.690  -3.506  -2.804  1.00  0.00           H  
+HETATM  310  O   HOH A 104       4.430   1.170   6.189  1.00  0.00           O  
+HETATM  311  H1  HOH A 104       5.212   0.606   5.925  1.00  0.00           H  
+HETATM  312  H2  HOH A 104       3.959   0.745   6.963  1.00  0.00           H  
+HETATM  313  O   HOH A 105      -0.701   7.266  -6.405  1.00  0.00           O  
+HETATM  314  H1  HOH A 105      -0.473   6.725  -5.596  1.00  0.00           H  
+HETATM  315  H2  HOH A 105      -1.205   8.084  -6.129  1.00  0.00           H  
+TER     316      HOH A 105
+END
diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.csv b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.csv
deleted file mode 100644
index 0ca360e..0000000
--- a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.csv
+++ /dev/null
@@ -1,11 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Box Volume (nm^3)","Density (g/mL)","Speed (ns/day)"
-500,0.5000000000000003,-20424856.029846653,-20385324.23921463,10358.565486643509,3.2424657876306457,0.9410570317316302,0
-1000,1.0000000000000007,-20395032.803638186,-20301088.811558906,24616.26398581748,3.055976878004151,0.998484396777204,3.16
-1500,1.4999999999999456,-20403432.766953293,-20299076.73041912,27344.545265554847,2.9991231106332297,1.0174124625897074,2
-2000,1.9999999999998905,-20410418.78898326,-20360846.48705477,12989.493459321226,3.1543832460232086,0.9673349721996995,2.23
-2500,2.4999999999998357,-20411714.8680257,-20390811.736160267,5477.2742858924175,3.2155714513070452,0.9489278269213287,2.61
-3000,2.9999999999997806,-20412298.380272612,-20402840.487106994,2478.2638012447806,3.334287012580908,0.9151417433729442,2.86
-3500,3.4999999999997256,-20412408.54561409,-20408113.62390928,1125.4038086307096,3.3246845474717053,0.917784886364479,3.07
-4000,3.9999999999996705,-20412558.94817175,-20410175.18990288,624.6192175372217,3.3969984411582215,0.8982474624152869,3.19
-4500,4.4999999999998375,-20412578.308106754,-20410864.726182614,449.01205571893405,3.487390440793256,0.8749651871228352,3.31
-5000,5.000000000000004,-20412640.22885076,-20411238.808183026,367.21604382115714,3.642131052544587,0.8377911682961616,3.4
diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.dcd b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.dcd
deleted file mode 100644
index ebadff4..0000000
Binary files a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.dcd and /dev/null differ
diff --git a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.pdb b/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.pdb
deleted file mode 100644
index 34d05ca..0000000
--- a/guardowl/tests/data/stability_testing/waterbox/waterbox_15A_ani2x_torchani_npt.pdb
+++ /dev/null
@@ -1,310 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-11-01
-CRYST1   15.000   15.000   15.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -7.363   0.985  16.870  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -7.193   0.043  16.851  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -6.854   1.306  17.614  1.00  0.00           H  
-HETATM    4  O   HOH A   2       9.869   6.994  13.612  1.00  0.00           O  
-HETATM    5  H1  HOH A   2       9.180   7.274  13.009  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      10.531   6.592  13.050  1.00  0.00           H  
-HETATM    7  O   HOH A   3       5.869  -2.684  -4.294  1.00  0.00           O  
-HETATM    8  H1  HOH A   3       6.815  -2.677  -4.151  1.00  0.00           H  
-HETATM    9  H2  HOH A   3       5.562  -3.462  -3.828  1.00  0.00           H  
-HETATM   10  O   HOH A   4      -0.330   8.295  -8.789  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      -0.770   8.682  -9.545  1.00  0.00           H  
-HETATM   12  H2  HOH A   4       0.113   9.031  -8.366  1.00  0.00           H  
-HETATM   13  O   HOH A   5       5.756  22.863   1.829  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       5.143  22.744   2.554  1.00  0.00           H  
-HETATM   15  H2  HOH A   5       6.071  21.980   1.633  1.00  0.00           H  
-HETATM   16  O   HOH A   6       4.296  -7.491 -10.552  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       4.433  -8.324 -10.099  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       4.595  -6.828  -9.929  1.00  0.00           H  
-HETATM   19  O   HOH A   7       6.178 -17.091   0.272  1.00  0.00           O  
-HETATM   20  H1  HOH A   7       5.541 -17.773   0.487  1.00  0.00           H  
-HETATM   21  H2  HOH A   7       6.955 -17.319   0.781  1.00  0.00           H  
-HETATM   22  O   HOH A   8     -13.508   3.512   8.603  1.00  0.00           O  
-HETATM   23  H1  HOH A   8     -13.098   2.942   7.952  1.00  0.00           H  
-HETATM   24  H2  HOH A   8     -13.515   4.377   8.195  1.00  0.00           H  
-HETATM   25  O   HOH A   9      14.635 -11.890   4.067  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      14.417 -11.554   4.936  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      15.592 -11.925   4.056  1.00  0.00           H  
-HETATM   28  O   HOH A  10     -16.878 -16.928   8.339  1.00  0.00           O  
-HETATM   29  H1  HOH A  10     -16.474 -16.997   7.474  1.00  0.00           H  
-HETATM   30  H2  HOH A  10     -16.166 -17.111   8.951  1.00  0.00           H  
-HETATM   31  O   HOH A  11       3.281   6.500   9.789  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       2.923   5.922  10.463  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       2.516   6.947   9.426  1.00  0.00           H  
-HETATM   34  O   HOH A  12      -6.111   1.430  14.402  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      -6.995   1.127  14.196  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      -6.103   1.515  15.355  1.00  0.00           H  
-HETATM   37  O   HOH A  13      23.420   3.603  12.311  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      22.692   3.047  12.591  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      23.964   3.697  13.093  1.00  0.00           H  
-HETATM   40  O   HOH A  14      14.856  -7.078   3.157  1.00  0.00           O  
-HETATM   41  H1  HOH A  14      14.627  -6.203   3.472  1.00  0.00           H  
-HETATM   42  H2  HOH A  14      15.678  -6.955   2.683  1.00  0.00           H  
-HETATM   43  O   HOH A  15       9.741   2.107  18.935  1.00  0.00           O  
-HETATM   44  H1  HOH A  15      10.648   1.907  18.705  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       9.807   2.663  19.712  1.00  0.00           H  
-HETATM   46  O   HOH A  16      -1.491   7.963  10.459  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      -2.037   7.270  10.832  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      -1.005   8.313  11.205  1.00  0.00           H  
-HETATM   49  O   HOH A  17       4.296  -0.275  18.125  1.00  0.00           O  
-HETATM   50  H1  HOH A  17       4.124  -0.984  17.505  1.00  0.00           H  
-HETATM   51  H2  HOH A  17       5.072  -0.561  18.608  1.00  0.00           H  
-HETATM   52  O   HOH A  18       8.368  -2.739  16.770  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       9.137  -2.793  16.203  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       8.617  -2.118  17.455  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -0.022   4.423  16.658  1.00  0.00           O  
-HETATM   56  H1  HOH A  19       0.265   3.633  16.200  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -0.122   4.148  17.570  1.00  0.00           H  
-HETATM   58  O   HOH A  20       7.282  -5.094   0.486  1.00  0.00           O  
-HETATM   59  H1  HOH A  20       7.938  -4.628   1.005  1.00  0.00           H  
-HETATM   60  H2  HOH A  20       6.687  -5.471   1.135  1.00  0.00           H  
-HETATM   61  O   HOH A  21      -1.024 -10.558   6.554  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      -1.326 -10.091   5.775  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      -0.161 -10.187   6.737  1.00  0.00           H  
-HETATM   64  O   HOH A  22      28.381   6.019   4.307  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      28.951   6.657   3.877  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      27.502   6.235   3.996  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -2.769  15.452  -9.154  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -3.505  14.842  -9.098  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -2.676  15.796  -8.265  1.00  0.00           H  
-HETATM   70  O   HOH A  24       5.249   2.354   2.582  1.00  0.00           O  
-HETATM   71  H1  HOH A  24       6.070   2.028   2.213  1.00  0.00           H  
-HETATM   72  H2  HOH A  24       4.689   1.580   2.643  1.00  0.00           H  
-HETATM   73  O   HOH A  25       8.282  14.294  18.992  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       7.486  14.420  19.508  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       8.845  15.029  19.235  1.00  0.00           H  
-HETATM   76  O   HOH A  26      -6.970  -3.472  -2.029  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      -6.238  -3.524  -1.415  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      -7.742  -3.675  -1.501  1.00  0.00           H  
-HETATM   79  O   HOH A  27      13.296  -2.617  16.716  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      12.610  -1.950  16.751  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      12.919  -3.373  17.167  1.00  0.00           H  
-HETATM   82  O   HOH A  28      15.916   2.533  -0.162  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      16.037   3.268  -0.764  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      16.797   2.338   0.158  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -4.497  -8.607  18.970  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -4.575  -8.585  18.017  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -4.856  -9.458  19.221  1.00  0.00           H  
-HETATM   88  O   HOH A  30      15.800  -3.698   1.916  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      15.705  -4.057   2.798  1.00  0.00           H  
-HETATM   90  H2  HOH A  30      14.999  -3.194   1.774  1.00  0.00           H  
-HETATM   91  O   HOH A  31       1.975   6.832  16.155  1.00  0.00           O  
-HETATM   92  H1  HOH A  31       2.458   7.492  16.652  1.00  0.00           H  
-HETATM   93  H2  HOH A  31       1.685   6.200  16.813  1.00  0.00           H  
-HETATM   94  O   HOH A  32       7.805  14.464   8.872  1.00  0.00           O  
-HETATM   95  H1  HOH A  32       8.282  13.915   9.494  1.00  0.00           H  
-HETATM   96  H2  HOH A  32       8.466  15.065   8.526  1.00  0.00           H  
-HETATM   97  O   HOH A  33       6.777   6.776  14.262  1.00  0.00           O  
-HETATM   98  H1  HOH A  33       7.351   7.133  14.939  1.00  0.00           H  
-HETATM   99  H2  HOH A  33       6.227   7.514  13.999  1.00  0.00           H  
-HETATM  100  O   HOH A  34     -16.953   2.213  12.391  1.00  0.00           O  
-HETATM  101  H1  HOH A  34     -16.285   2.431  11.741  1.00  0.00           H  
-HETATM  102  H2  HOH A  34     -17.783   2.411  11.958  1.00  0.00           H  
-HETATM  103  O   HOH A  35      11.008  -7.328   1.082  1.00  0.00           O  
-HETATM  104  H1  HOH A  35      10.465  -7.475   0.307  1.00  0.00           H  
-HETATM  105  H2  HOH A  35      11.872  -7.659   0.835  1.00  0.00           H  
-HETATM  106  O   HOH A  36       6.425   2.400  20.626  1.00  0.00           O  
-HETATM  107  H1  HOH A  36       6.948   2.790  21.327  1.00  0.00           H  
-HETATM  108  H2  HOH A  36       6.359   3.089  19.965  1.00  0.00           H  
-HETATM  109  O   HOH A  37       6.614 -13.799  12.406  1.00  0.00           O  
-HETATM  110  H1  HOH A  37       6.252 -14.293  11.670  1.00  0.00           H  
-HETATM  111  H2  HOH A  37       6.209 -14.191  13.180  1.00  0.00           H  
-HETATM  112  O   HOH A  38       1.976   5.004  -0.809  1.00  0.00           O  
-HETATM  113  H1  HOH A  38       2.932   5.041  -0.833  1.00  0.00           H  
-HETATM  114  H2  HOH A  38       1.733   5.555  -0.065  1.00  0.00           H  
-HETATM  115  O   HOH A  39       3.405  16.849   0.339  1.00  0.00           O  
-HETATM  116  H1  HOH A  39       4.153  16.280   0.157  1.00  0.00           H  
-HETATM  117  H2  HOH A  39       3.661  17.341   1.119  1.00  0.00           H  
-HETATM  118  O   HOH A  40       5.434   1.385   9.011  1.00  0.00           O  
-HETATM  119  H1  HOH A  40       6.124   0.854   8.615  1.00  0.00           H  
-HETATM  120  H2  HOH A  40       4.925   0.766   9.534  1.00  0.00           H  
-HETATM  121  O   HOH A  41       2.826   0.799   4.975  1.00  0.00           O  
-HETATM  122  H1  HOH A  41       3.476   0.437   4.373  1.00  0.00           H  
-HETATM  123  H2  HOH A  41       1.986   0.646   4.542  1.00  0.00           H  
-HETATM  124  O   HOH A  42      13.322  12.726   5.604  1.00  0.00           O  
-HETATM  125  H1  HOH A  42      12.401  12.573   5.817  1.00  0.00           H  
-HETATM  126  H2  HOH A  42      13.329  13.576   5.163  1.00  0.00           H  
-HETATM  127  O   HOH A  43       4.439  -5.334  15.340  1.00  0.00           O  
-HETATM  128  H1  HOH A  43       4.845  -6.013  15.879  1.00  0.00           H  
-HETATM  129  H2  HOH A  43       4.398  -4.567  15.911  1.00  0.00           H  
-HETATM  130  O   HOH A  44      20.257   7.893  11.312  1.00  0.00           O  
-HETATM  131  H1  HOH A  44      19.642   7.417  10.754  1.00  0.00           H  
-HETATM  132  H2  HOH A  44      21.047   7.980  10.779  1.00  0.00           H  
-HETATM  133  O   HOH A  45      -1.071  -3.134  -0.958  1.00  0.00           O  
-HETATM  134  H1  HOH A  45      -1.287  -3.078  -0.027  1.00  0.00           H  
-HETATM  135  H2  HOH A  45      -1.549  -2.407  -1.358  1.00  0.00           H  
-HETATM  136  O   HOH A  46      13.832  10.476 -10.855  1.00  0.00           O  
-HETATM  137  H1  HOH A  46      13.722  11.301 -10.382  1.00  0.00           H  
-HETATM  138  H2  HOH A  46      12.942  10.218 -11.098  1.00  0.00           H  
-HETATM  139  O   HOH A  47       9.714   4.323   5.965  1.00  0.00           O  
-HETATM  140  H1  HOH A  47      10.495   4.214   6.507  1.00  0.00           H  
-HETATM  141  H2  HOH A  47       9.095   4.790   6.527  1.00  0.00           H  
-HETATM  142  O   HOH A  48       2.373   9.946  11.562  1.00  0.00           O  
-HETATM  143  H1  HOH A  48       1.977   9.908  12.432  1.00  0.00           H  
-HETATM  144  H2  HOH A  48       3.315   9.890  11.724  1.00  0.00           H  
-HETATM  145  O   HOH A  49      11.806   4.860  -7.002  1.00  0.00           O  
-HETATM  146  H1  HOH A  49      12.683   4.755  -7.372  1.00  0.00           H  
-HETATM  147  H2  HOH A  49      11.808   5.742  -6.629  1.00  0.00           H  
-HETATM  148  O   HOH A  50      -9.524   9.372   6.295  1.00  0.00           O  
-HETATM  149  H1  HOH A  50      -8.643   9.745   6.268  1.00  0.00           H  
-HETATM  150  H2  HOH A  50     -10.022   9.973   6.849  1.00  0.00           H  
-HETATM  151  O   HOH A  51       2.216   3.896  19.122  1.00  0.00           O  
-HETATM  152  H1  HOH A  51       2.954   4.432  18.832  1.00  0.00           H  
-HETATM  153  H2  HOH A  51       2.586   3.320  19.791  1.00  0.00           H  
-HETATM  154  O   HOH A  52       0.249   8.004  -2.308  1.00  0.00           O  
-HETATM  155  H1  HOH A  52      -0.409   7.602  -1.740  1.00  0.00           H  
-HETATM  156  H2  HOH A  52       0.912   8.341  -1.705  1.00  0.00           H  
-HETATM  157  O   HOH A  53       9.905   9.349  -4.191  1.00  0.00           O  
-HETATM  158  H1  HOH A  53      10.158   9.954  -3.494  1.00  0.00           H  
-HETATM  159  H2  HOH A  53      10.679   9.291  -4.751  1.00  0.00           H  
-HETATM  160  O   HOH A  54      12.349  -9.002  -3.328  1.00  0.00           O  
-HETATM  161  H1  HOH A  54      12.337  -9.688  -3.995  1.00  0.00           H  
-HETATM  162  H2  HOH A  54      12.614  -9.453  -2.526  1.00  0.00           H  
-HETATM  163  O   HOH A  55       8.229   5.980  11.147  1.00  0.00           O  
-HETATM  164  H1  HOH A  55       7.547   6.227  11.771  1.00  0.00           H  
-HETATM  165  H2  HOH A  55       8.485   5.096  11.409  1.00  0.00           H  
-HETATM  166  O   HOH A  56       1.830  24.624  14.389  1.00  0.00           O  
-HETATM  167  H1  HOH A  56       2.714  24.536  14.745  1.00  0.00           H  
-HETATM  168  H2  HOH A  56       1.353  25.123  15.052  1.00  0.00           H  
-HETATM  169  O   HOH A  57      13.716  -8.318 -14.320  1.00  0.00           O  
-HETATM  170  H1  HOH A  57      14.283  -9.039 -14.047  1.00  0.00           H  
-HETATM  171  H2  HOH A  57      14.026  -7.565 -13.816  1.00  0.00           H  
-HETATM  172  O   HOH A  58      16.484  12.728  -1.408  1.00  0.00           O  
-HETATM  173  H1  HOH A  58      16.704  11.908  -1.850  1.00  0.00           H  
-HETATM  174  H2  HOH A  58      15.577  12.611  -1.124  1.00  0.00           H  
-HETATM  175  O   HOH A  59      18.162  -2.144   1.313  1.00  0.00           O  
-HETATM  176  H1  HOH A  59      17.626  -2.833   1.704  1.00  0.00           H  
-HETATM  177  H2  HOH A  59      17.624  -1.795   0.602  1.00  0.00           H  
-HETATM  178  O   HOH A  60     -20.136 -10.782  -0.350  1.00  0.00           O  
-HETATM  179  H1  HOH A  60     -19.227 -10.717  -0.640  1.00  0.00           H  
-HETATM  180  H2  HOH A  60     -20.541  -9.966  -0.645  1.00  0.00           H  
-HETATM  181  O   HOH A  61      10.496  -4.424  16.191  1.00  0.00           O  
-HETATM  182  H1  HOH A  61      10.512  -5.379  16.260  1.00  0.00           H  
-HETATM  183  H2  HOH A  61      10.457  -4.118  17.097  1.00  0.00           H  
-HETATM  184  O   HOH A  62     -11.781  -0.014  -2.054  1.00  0.00           O  
-HETATM  185  H1  HOH A  62     -12.375  -0.680  -1.706  1.00  0.00           H  
-HETATM  186  H2  HOH A  62     -12.049   0.795  -1.619  1.00  0.00           H  
-HETATM  187  O   HOH A  63      12.582  -7.233   7.944  1.00  0.00           O  
-HETATM  188  H1  HOH A  63      13.229  -7.063   7.260  1.00  0.00           H  
-HETATM  189  H2  HOH A  63      13.053  -7.081   8.763  1.00  0.00           H  
-HETATM  190  O   HOH A  64      19.695   5.023   5.839  1.00  0.00           O  
-HETATM  191  H1  HOH A  64      19.729   4.067   5.864  1.00  0.00           H  
-HETATM  192  H2  HOH A  64      20.094   5.298   6.665  1.00  0.00           H  
-HETATM  193  O   HOH A  65      -9.324 -14.552  30.065  1.00  0.00           O  
-HETATM  194  H1  HOH A  65      -8.845 -14.295  30.853  1.00  0.00           H  
-HETATM  195  H2  HOH A  65      -9.237 -15.505  30.032  1.00  0.00           H  
-HETATM  196  O   HOH A  66       8.231  10.046  -7.430  1.00  0.00           O  
-HETATM  197  H1  HOH A  66       8.725   9.488  -8.030  1.00  0.00           H  
-HETATM  198  H2  HOH A  66       8.800  10.140  -6.666  1.00  0.00           H  
-HETATM  199  O   HOH A  67       9.595 -13.755  -7.088  1.00  0.00           O  
-HETATM  200  H1  HOH A  67      10.453 -13.705  -6.666  1.00  0.00           H  
-HETATM  201  H2  HOH A  67       9.188 -12.908  -6.905  1.00  0.00           H  
-HETATM  202  O   HOH A  68       8.612 -10.923  17.156  1.00  0.00           O  
-HETATM  203  H1  HOH A  68       9.083 -11.635  17.591  1.00  0.00           H  
-HETATM  204  H2  HOH A  68       8.852 -11.006  16.233  1.00  0.00           H  
-HETATM  205  O   HOH A  69      -7.532   3.497   7.975  1.00  0.00           O  
-HETATM  206  H1  HOH A  69      -8.137   4.240   7.976  1.00  0.00           H  
-HETATM  207  H2  HOH A  69      -7.957   2.841   8.528  1.00  0.00           H  
-HETATM  208  O   HOH A  70      -4.055  -3.943   4.002  1.00  0.00           O  
-HETATM  209  H1  HOH A  70      -4.244  -3.272   4.658  1.00  0.00           H  
-HETATM  210  H2  HOH A  70      -4.272  -4.769   4.435  1.00  0.00           H  
-HETATM  211  O   HOH A  71     -11.495 -12.524  -8.203  1.00  0.00           O  
-HETATM  212  H1  HOH A  71     -10.752 -12.731  -7.635  1.00  0.00           H  
-HETATM  213  H2  HOH A  71     -11.530 -13.249  -8.826  1.00  0.00           H  
-HETATM  214  O   HOH A  72     -13.926  -4.467   7.331  1.00  0.00           O  
-HETATM  215  H1  HOH A  72     -13.433  -4.958   7.989  1.00  0.00           H  
-HETATM  216  H2  HOH A  72     -14.067  -3.608   7.728  1.00  0.00           H  
-HETATM  217  O   HOH A  73       4.111  -0.660  10.395  1.00  0.00           O  
-HETATM  218  H1  HOH A  73       3.838  -0.336  11.254  1.00  0.00           H  
-HETATM  219  H2  HOH A  73       4.594  -1.464  10.585  1.00  0.00           H  
-HETATM  220  O   HOH A  74      11.050 -11.458  10.976  1.00  0.00           O  
-HETATM  221  H1  HOH A  74      10.952 -11.124  10.084  1.00  0.00           H  
-HETATM  222  H2  HOH A  74      10.167 -11.420  11.344  1.00  0.00           H  
-HETATM  223  O   HOH A  75      16.383  23.414  -5.373  1.00  0.00           O  
-HETATM  224  H1  HOH A  75      15.492  23.383  -5.025  1.00  0.00           H  
-HETATM  225  H2  HOH A  75      16.882  23.894  -4.712  1.00  0.00           H  
-HETATM  226  O   HOH A  76      10.435  -2.125   6.035  1.00  0.00           O  
-HETATM  227  H1  HOH A  76      10.597  -2.493   6.903  1.00  0.00           H  
-HETATM  228  H2  HOH A  76       9.486  -2.188   5.920  1.00  0.00           H  
-HETATM  229  O   HOH A  77      -4.204  -3.331   8.665  1.00  0.00           O  
-HETATM  230  H1  HOH A  77      -3.357  -2.909   8.808  1.00  0.00           H  
-HETATM  231  H2  HOH A  77      -4.745  -3.038   9.399  1.00  0.00           H  
-HETATM  232  O   HOH A  78      -2.993   2.186   8.580  1.00  0.00           O  
-HETATM  233  H1  HOH A  78      -2.322   2.040   9.247  1.00  0.00           H  
-HETATM  234  H2  HOH A  78      -2.806   3.060   8.238  1.00  0.00           H  
-HETATM  235  O   HOH A  79       7.079  -7.067   9.094  1.00  0.00           O  
-HETATM  236  H1  HOH A  79       7.907  -7.369   9.466  1.00  0.00           H  
-HETATM  237  H2  HOH A  79       7.247  -6.159   8.840  1.00  0.00           H  
-HETATM  238  O   HOH A  80     -20.839  -2.398  10.543  1.00  0.00           O  
-HETATM  239  H1  HOH A  80     -20.441  -1.731  11.103  1.00  0.00           H  
-HETATM  240  H2  HOH A  80     -21.253  -3.008  11.153  1.00  0.00           H  
-HETATM  241  O   HOH A  81     -10.638  -3.746   8.081  1.00  0.00           O  
-HETATM  242  H1  HOH A  81     -10.974  -2.886   7.831  1.00  0.00           H  
-HETATM  243  H2  HOH A  81     -10.333  -3.633   8.981  1.00  0.00           H  
-HETATM  244  O   HOH A  82       3.115  -1.197  22.774  1.00  0.00           O  
-HETATM  245  H1  HOH A  82       2.612  -0.681  22.144  1.00  0.00           H  
-HETATM  246  H2  HOH A  82       3.128  -0.661  23.567  1.00  0.00           H  
-HETATM  247  O   HOH A  83       0.483 -10.006  -3.347  1.00  0.00           O  
-HETATM  248  H1  HOH A  83       0.435  -9.084  -3.603  1.00  0.00           H  
-HETATM  249  H2  HOH A  83       0.972 -10.001  -2.524  1.00  0.00           H  
-HETATM  250  O   HOH A  84       2.295  11.437   4.504  1.00  0.00           O  
-HETATM  251  H1  HOH A  84       2.283  12.392   4.558  1.00  0.00           H  
-HETATM  252  H2  HOH A  84       1.672  11.151   5.172  1.00  0.00           H  
-HETATM  253  O   HOH A  85      -4.207   8.427  -9.157  1.00  0.00           O  
-HETATM  254  H1  HOH A  85      -3.626   8.061  -8.490  1.00  0.00           H  
-HETATM  255  H2  HOH A  85      -4.139   7.819  -9.894  1.00  0.00           H  
-HETATM  256  O   HOH A  86      -1.748   1.178  14.802  1.00  0.00           O  
-HETATM  257  H1  HOH A  86      -0.832   1.286  15.057  1.00  0.00           H  
-HETATM  258  H2  HOH A  86      -1.786   1.501  13.902  1.00  0.00           H  
-HETATM  259  O   HOH A  87      11.161  10.769  -1.652  1.00  0.00           O  
-HETATM  260  H1  HOH A  87      12.005  11.206  -1.761  1.00  0.00           H  
-HETATM  261  H2  HOH A  87      10.941  10.898  -0.730  1.00  0.00           H  
-HETATM  262  O   HOH A  88      -2.499  -1.069  28.029  1.00  0.00           O  
-HETATM  263  H1  HOH A  88      -2.134  -0.249  28.360  1.00  0.00           H  
-HETATM  264  H2  HOH A  88      -3.274  -0.804  27.532  1.00  0.00           H  
-HETATM  265  O   HOH A  89       0.946  12.602   9.641  1.00  0.00           O  
-HETATM  266  H1  HOH A  89       1.165  12.957  10.503  1.00  0.00           H  
-HETATM  267  H2  HOH A  89       1.791  12.480   9.210  1.00  0.00           H  
-HETATM  268  O   HOH A  90     -13.774  -9.027   7.241  1.00  0.00           O  
-HETATM  269  H1  HOH A  90     -12.944  -8.814   6.813  1.00  0.00           H  
-HETATM  270  H2  HOH A  90     -14.257  -8.201   7.252  1.00  0.00           H  
-HETATM  271  O   HOH A  91      -2.326   4.247  -1.037  1.00  0.00           O  
-HETATM  272  H1  HOH A  91      -1.729   4.090  -0.305  1.00  0.00           H  
-HETATM  273  H2  HOH A  91      -2.313   3.431  -1.537  1.00  0.00           H  
-HETATM  274  O   HOH A  92      11.193 -15.303  16.586  1.00  0.00           O  
-HETATM  275  H1  HOH A  92      11.614 -14.724  17.222  1.00  0.00           H  
-HETATM  276  H2  HOH A  92      11.435 -14.940  15.734  1.00  0.00           H  
-HETATM  277  O   HOH A  93      -2.622   1.692   3.454  1.00  0.00           O  
-HETATM  278  H1  HOH A  93      -1.965   2.388   3.469  1.00  0.00           H  
-HETATM  279  H2  HOH A  93      -2.563   1.287   4.319  1.00  0.00           H  
-HETATM  280  O   HOH A  94       7.174  -2.283   6.930  1.00  0.00           O  
-HETATM  281  H1  HOH A  94       7.323  -1.811   7.750  1.00  0.00           H  
-HETATM  282  H2  HOH A  94       7.434  -3.184   7.121  1.00  0.00           H  
-HETATM  283  O   HOH A  95      -0.842 -11.618   9.899  1.00  0.00           O  
-HETATM  284  H1  HOH A  95      -0.578 -11.004  10.584  1.00  0.00           H  
-HETATM  285  H2  HOH A  95      -0.031 -11.822   9.433  1.00  0.00           H  
-HETATM  286  O   HOH A  96       4.895  -4.806  12.568  1.00  0.00           O  
-HETATM  287  H1  HOH A  96       5.047  -5.668  12.179  1.00  0.00           H  
-HETATM  288  H2  HOH A  96       5.067  -4.931  13.501  1.00  0.00           H  
-HETATM  289  O   HOH A  97      -8.783   5.023   2.078  1.00  0.00           O  
-HETATM  290  H1  HOH A  97      -7.930   4.592   2.018  1.00  0.00           H  
-HETATM  291  H2  HOH A  97      -9.415   4.304   2.090  1.00  0.00           H  
-HETATM  292  O   HOH A  98       2.555   8.864   2.910  1.00  0.00           O  
-HETATM  293  H1  HOH A  98       2.682   9.808   3.007  1.00  0.00           H  
-HETATM  294  H2  HOH A  98       3.101   8.477   3.594  1.00  0.00           H  
-HETATM  295  O   HOH A  99      -5.009   0.010  11.782  1.00  0.00           O  
-HETATM  296  H1  HOH A  99      -4.976   0.635  11.058  1.00  0.00           H  
-HETATM  297  H2  HOH A  99      -5.278   0.532  12.538  1.00  0.00           H  
-HETATM  298  O   HOH A 100       5.344   5.771  23.464  1.00  0.00           O  
-HETATM  299  H1  HOH A 100       4.541   6.000  23.933  1.00  0.00           H  
-HETATM  300  H2  HOH A 100       5.994   6.398  23.781  1.00  0.00           H  
-HETATM  301  O   HOH A 101      -9.041  -0.641  -9.802  1.00  0.00           O  
-HETATM  302  H1  HOH A 101      -9.238   0.049  -9.169  1.00  0.00           H  
-HETATM  303  H2  HOH A 101      -8.681  -1.354  -9.275  1.00  0.00           H  
-HETATM  304  O   HOH A 102      -9.917 -10.440  -1.049  1.00  0.00           O  
-HETATM  305  H1  HOH A 102      -9.246  -9.761  -0.978  1.00  0.00           H  
-HETATM  306  H2  HOH A 102      -9.792 -10.810  -1.923  1.00  0.00           H  
-TER     307      HOH A 102
-END
diff --git a/guardowl/tests/stability_test_alanine_dipeptide.yaml b/guardowl/tests/stability_test_alanine_dipeptide.yaml
index 0212fa8..51e38fa 100644
--- a/guardowl/tests/stability_test_alanine_dipeptide.yaml
+++ b/guardowl/tests/stability_test_alanine_dipeptide.yaml
@@ -1,10 +1,15 @@
 # config.yaml
+potentials:
+  - provider: "openmm-ml"
+    model_name: "ani2x"
+    implementation: "nnpops"
+
+
 tests:
-  - protocol: "alanine_dipeptide_protocol"
+  - protocol: "alanine_dipeptide_test"
     env: "vacuum"
     ensemble: "npt"
     nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 5
     temperature: 300
diff --git a/guardowl/tests/stability_test_hipen.yaml b/guardowl/tests/stability_test_hipen.yaml
deleted file mode 100644
index e6eebcb..0000000
--- a/guardowl/tests/stability_test_hipen.yaml
+++ /dev/null
@@ -1,8 +0,0 @@
-# config.yaml
-tests:
-  - protocol: "hipen_protocol"
-    hipen_idx: [0,1]
-    nnp: "ani2x"
-    implementation: "torchani"
-    temperature: 300
-    nr_of_simulation_steps: 5
diff --git a/guardowl/tests/stability_test_pure_liquid.yaml b/guardowl/tests/stability_test_pure_liquid.yaml
index 780284e..0c6f05f 100644
--- a/guardowl/tests/stability_test_pure_liquid.yaml
+++ b/guardowl/tests/stability_test_pure_liquid.yaml
@@ -1,11 +1,15 @@
 # config.yaml
+potentials:
+  - provider: "openmm-ml"
+    model_name: "ani2x"
+    implementation: "nnpops"
+
+
 tests:
-  - protocol: "pure_liquid_protocol"
+  - protocol: "organic_liquid_test"
     molecule_name: ["ethane", "butane"]
     nr_of_molecule: [10, 20]
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 5
     nr_of_equilibration_steps: 5
diff --git a/guardowl/tests/stability_test_small_molecule.yaml b/guardowl/tests/stability_test_small_molecule.yaml
new file mode 100644
index 0000000..87c43e4
--- /dev/null
+++ b/guardowl/tests/stability_test_small_molecule.yaml
@@ -0,0 +1,15 @@
+potentials:
+  - provider: "openmm-ml"
+    model_name: "ani2x"
+    implementation: "nnpops"
+
+tests:
+  - protocol: "small_molecule_test"
+    smiles: [
+        'CCOc1ccc2nc(/N=C\c3ccccc3O)sc2c1', # NOTE: we are quoting literally unsing ' instead of "
+        "Cn1cc(Cl)c(/C=N/O)n1",
+        "S=c1cc(-c2ccc(Cl)cc2)ss1",
+      ]
+    names: ["hp1", "hp2", "hp3"]
+    temperature: [300, 400, 500]
+    nr_of_simulation_steps: 500
diff --git a/guardowl/tests/stability_test_waterbox.yaml b/guardowl/tests/stability_test_waterbox.yaml
index f2cf4fe..ee7f822 100644
--- a/guardowl/tests/stability_test_waterbox.yaml
+++ b/guardowl/tests/stability_test_waterbox.yaml
@@ -1,10 +1,13 @@
 # config.yaml
+potentials:
+  - provider: "openmm-ml"
+    model_name: "ani2x"
+    implementation: "nnpops"
+
 tests:
-  - protocol: "waterbox_protocol"
+  - protocol: "waterbox_test"
     edge_length: 5
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 5
     temperature: 300
diff --git a/guardowl/tests/test_analysis.py b/guardowl/tests/test_analysis.py
index bf48d4b..c3015e1 100644
--- a/guardowl/tests/test_analysis.py
+++ b/guardowl/tests/test_analysis.py
@@ -5,24 +5,24 @@
 
 def generate_water_mdtraj_instance() -> md.Trajectory:
     system_name = "waterbox"
-    prefix_path = f"{prefix}/{system_name}/"
     ensemble = "npt"
-    nnp = "ani2x"
-    implementation = "torchani"
+    nnp = "ani2x_nnpops"
+    prefix_path = f"{prefix}/{system_name}"
+
+    traj_file = f"{prefix_path}/{system_name}_15A_{nnp}_{ensemble}_300K_300.dcd"
+    top_file = f"{prefix_path}/{system_name}_15A_{nnp}_{ensemble}_300K_300.pdb"
 
-    traj_file = f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.dcd"
-    top_file = f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.pdb"
     return md.load(traj_file, top=top_file)
 
 
 def get_water_csv_file():
     system_name = "waterbox"
-    prefix_path = f"{prefix}/{system_name}/"
+    prefix_path = f"{prefix}/{system_name}"
     ensemble = "npt"
-    nnp = "ani2x"
-    implementation = "torchani"
+    nnp = "ani2x_nnpops"
+
+    csv_file = f"{prefix_path}/{system_name}_15A_{nnp}_{ensemble}_300K_300.csv"
 
-    csv_file = f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.csv"
     return csv_file
 
 
@@ -35,7 +35,6 @@ def test_rdf():
     assert len(md_traj_instance.top.select("water")) > 0
 
     rdf = property_calculator.calculate_water_rdf()
-    print(rdf)
 
 
 def test_calculate_properties():
@@ -52,4 +51,3 @@ def test_calculate_properties():
     property_calculator = PropertyCalculator(md_traj_instance)
     property_calculator.calculate_heat_capacity(total_energy, volumn)
     property_calculator.calculate_isothermal_compressability_kappa_T()
-    
diff --git a/guardowl/tests/test_benchmark.py b/guardowl/tests/test_benchmark.py
index 3c49428..8095d0e 100644
--- a/guardowl/tests/test_benchmark.py
+++ b/guardowl/tests/test_benchmark.py
@@ -22,7 +22,7 @@
 
 
 # @pytest.mark.parametrize(
-#     "nnp, implementation", [("ani2x", "nnpops"), ("ani2x", "torchani")]
+#     "nnp, [("ani2x"), ("ani2x", "torchani")]
 # )
 # def test_run_benchmark_for_waterbox(nnp: str, implementation: str) -> None:
 #     ########################################
diff --git a/guardowl/tests/test_script_execution.py b/guardowl/tests/test_script_execution.py
index d35c41b..f96041c 100644
--- a/guardowl/tests/test_script_execution.py
+++ b/guardowl/tests/test_script_execution.py
@@ -4,7 +4,7 @@
 import os
 
 TEST_TO_PERFORM = [
-    "guardowl/tests/stability_test_hipen.yaml",
+    "guardowl/tests/stability_test_small_molecule.yaml",
     "guardowl/tests/stability_test_waterbox.yaml",
     "guardowl/tests/stability_test_alanine_dipeptide.yaml",
     "guardowl/tests/stability_test_pure_liquid.yaml",
diff --git a/guardowl/tests/test_simulation.py b/guardowl/tests/test_simulation.py
index d7696fb..48f60bc 100644
--- a/guardowl/tests/test_simulation.py
+++ b/guardowl/tests/test_simulation.py
@@ -1,23 +1,20 @@
 from typing import Literal, Tuple
+
 import numpy as np
-from openmm.openmm import System
 import pytest
+from guardowl.setup import PotentialFactory
+from guardowl.simulation import SimulationFactory, SystemFactory
+from guardowl.utils import get_available_nnps
 from openmm import unit
 from openmm.app import DCDReporter, PDBFile
-from openmmml import MLPotential
 from openmmtools.utils import get_fastest_platform
 
-from guardowl.simulation import SimulationFactory, SystemFactory
-from guardowl.utils import (
-    get_available_nnps_and_implementation,
-    gpu_memory_constrained_nnps_and_implementation,
-)
+from typing import Dict, Tuple
 
 
-@pytest.mark.parametrize("nnp, e_ref", [("ani2x", -2346020.730264931)])
+@pytest.mark.parametrize("params", get_available_nnps())
 def test_generate_simulation_instance(
-    nnp: str,
-    e_ref: float,
+    params: Dict[str, Tuple[str, int, float]],
     single_hipen_system: PDBFile,
 ) -> None:
     """Test if we can generate a simulation instance"""
@@ -25,7 +22,7 @@ def test_generate_simulation_instance(
     # set up system and topology and define ml region
     pdb = single_hipen_system
     platform = get_fastest_platform()
-    nnp = MLPotential(nnp)
+    nnp = PotentialFactory().initialize_potential(params)
     ########################################################
     ########################################################
     # create ML simulation
@@ -41,28 +38,35 @@ def test_generate_simulation_instance(
         temperature=unit.Quantity(300, unit.kelvin),
     )
     sim.context.setPositions(pdb.positions)
-    e = (
+    e_init = (
         sim.context.getState(getEnergy=True)
         .getPotentialEnergy()
         .value_in_unit(unit.kilojoule_per_mole)
     )
-    assert np.isclose(e, e_ref)
     # test minimization
-    sim.minimizeEnergy(maxIterations=1000)
+    sim.minimizeEnergy(maxIterations=50)
     pos = sim.context.getState(getPositions=True).getPositions()
+    e_final = (
+        sim.context.getState(getEnergy=True)
+        .getPotentialEnergy()
+        .value_in_unit(unit.kilojoule_per_mole)
+    )
+    assert e_init > e_final
+
 
+from typing import Any, Dict
 
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
+
+@pytest.mark.parametrize("params", get_available_nnps())
 def test_simulating(
-    nnp: str,
-    implementation: str,
+    params: Dict[str, Tuple[str, int, float]],
     single_hipen_system: PDBFile,
 ) -> None:
     """Test if we can run a simulation for a number of steps"""
 
     # set up system and topology and define ml region
     pdb = single_hipen_system
-    qml = MLPotential(nnp)
+    nnp = PotentialFactory().initialize_potential(params)
     platform = get_fastest_platform()
 
     ########################################################
@@ -70,9 +74,8 @@ def test_simulating(
     # generate pure ML simulation
     sim = SimulationFactory.create_simulation(
         SystemFactory().initialize_system(
-            qml,
+            nnp,
             pdb.topology,
-            implementation=implementation,
         ),
         pdb.topology,
         env="vacuum",
@@ -88,20 +91,17 @@ def test_simulating(
     del sim
 
 
-@pytest.mark.parametrize(
-    "nnp, implementation", gpu_memory_constrained_nnps_and_implementation
-)
+@pytest.mark.parametrize("params", get_available_nnps())
 def test_pure_liquid_simulation(
-    nnp: tuple[Literal["ani2x"], Literal["torchani"]],
-    implementation: tuple[Literal["ani2x"], Literal["torchani"]],
+    params: Dict[str, Tuple[str, int, float]],
 ):
-    from guardowl.testsystems import TestsystemFactory, LiquidOption
+    from guardowl.testsystems import LiquidOption, TestsystemFactory
 
     opt = LiquidOption(name="ethane", nr_of_copies=150)
 
     factory = TestsystemFactory()
     liquid_box = factory.generate_testsystem(opt)
-    nnp = MLPotential(nnp)
+    nnp = PotentialFactory().initialize_potential(params)
     platform = get_fastest_platform()
     ########################################################
     # ---------------------------#
@@ -110,7 +110,6 @@ def test_pure_liquid_simulation(
         SystemFactory().initialize_system(
             nnp,
             liquid_box.topology,
-            implementation=implementation,
         ),
         liquid_box.topology,
         env="solution",
diff --git a/guardowl/tests/test_stability_protocol.py b/guardowl/tests/test_stability_protocol.py
index b2c9147..0571af3 100644
--- a/guardowl/tests/test_stability_protocol.py
+++ b/guardowl/tests/test_stability_protocol.py
@@ -14,18 +14,19 @@
     SmallMoleculeVacuumOption,
     TestsystemFactory,
 )
-from guardowl.utils import (
-    get_available_nnps_and_implementation,
-    gpu_memory_constrained_nnps_and_implementation,
-)
+from guardowl.utils import get_available_nnps
 from openmm import unit
 from openmm.app import StateDataReporter
 from openmmml import MLPotential
 from openmmtools.utils import get_fastest_platform
+from guardowl.setup import PotentialFactory
+from typing import Dict, Tuple
 
 
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_setup_vacuum_protocol_individual_parts(nnp: str, implementation: str) -> None:
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_setup_vacuum_protocol_individual_parts(
+    params: Dict[str, Tuple[str, int, float]]
+) -> None:
     """Test if we can run a simulation for a number of steps"""
 
     # ---------------------------#
@@ -36,15 +37,14 @@ def test_setup_vacuum_protocol_individual_parts(nnp: str, implementation: str) -
     )
 
     testsystem = TestsystemFactory().generate_testsystem(opt)
-    nnp_instance = MLPotential(nnp)
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
     system = SystemFactory().initialize_system(
         nnp_instance,
         testsystem.topology,
-        implementation=implementation,
     )
     output_folder = "test_stability_protocol"
-    log_file_name = f"vacuum_{name}_{nnp}_{implementation}"
+    log_file_name = f"vacuum_{name}"
     Path(output_folder).mkdir(parents=True, exist_ok=True)
     stability_test = MultiTemperatureProtocol()
 
@@ -76,9 +76,9 @@ def test_setup_vacuum_protocol_individual_parts(nnp: str, implementation: str) -
     stability_test.perform_stability_test(params)
 
 
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_run_vacuum_protocol(nnp: str, implementation: str) -> None:
-    from guardowl.protocols import run_hipen_protocol
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_run_vacuum_protocol(params: Dict[str, Tuple[str, int, float]]) -> None:
+    from guardowl.protocols import run_small_molecule_test
 
     reporter = StateDataReporter(
         file=None,  # it is necessary to set this to None since it otherwise can't be passed to mp
@@ -93,23 +93,25 @@ def test_run_vacuum_protocol(nnp: str, implementation: str) -> None:
     )
     platform = get_fastest_platform()
     output_folder = "test_stability_protocol"
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
-    run_hipen_protocol(
-        1,
-        nnp,
-        implementation,
-        300,
-        reporter,
-        platform,
-        output_folder,
+    run_small_molecule_test(
+        smiles="CCOc1ccc2nc(/N=C\c3ccccc3O)sc2c1",
+        names=["ZINC00061095"],
+        nnp=nnp_instance,
+        nnp_name=params["model_name"],
+        temperature=300,
+        reporter=reporter,
+        platform=platform,
+        output_folder=output_folder,
         nr_of_simulation_steps=2,
     )
 
 
 @pytest.mark.parametrize("ensemble", ["NVE", "NVT", "NpT"])
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_setup_waterbox_protocol_individual_parts(
-    ensemble: str, nnp: str, implementation: str, temperature: int = 300
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_setup_waterbox_test_individual_parts(
+    ensemble: str, params: Dict[str, Tuple[str, int, float]], temperature: int = 300
 ) -> None:
     """Test if we can run a simulation for a number of steps"""
 
@@ -118,18 +120,15 @@ def test_setup_waterbox_protocol_individual_parts(
     edge_length = 5
     opt = LiquidOption(name="water", edge_length=edge_length * unit.angstrom)
     testsystem = TestsystemFactory().generate_testsystem(opt)
-    nnp_instance = MLPotential(nnp)
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
     system = SystemFactory().initialize_system(
         nnp_instance,
         testsystem.topology,
-        implementation=implementation,
     )
 
     output_folder = "test_stability_protocol"
-    log_file_name = (
-        f"waterbox_{edge_length}A_{nnp}_{implementation}_{ensemble}_{temperature}K"
-    )
+    log_file_name = f"waterbox_{edge_length}A_{ensemble}_{temperature}K"
     Path(output_folder).mkdir(parents=True, exist_ok=True)
 
     stability_test = PropagationProtocol()
@@ -165,10 +164,15 @@ def test_setup_waterbox_protocol_individual_parts(
     )
 
 
+from typing import Dict, Tuple
+
+
 @pytest.mark.parametrize("ensemble", ["NVE", "NVT", "NpT"])
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_run_waterbox_protocol(ensemble: str, nnp: str, implementation: str) -> None:
-    from guardowl.protocols import run_waterbox_protocol
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_run_waterbox_test(
+    ensemble: str, params: Dict[str, Tuple[str, int, float]]
+) -> None:
+    from guardowl.protocols import run_waterbox_test
 
     reporter = StateDataReporter(
         file=None,  # it is necessary to set this to None since it otherwise can't be passed to mp
@@ -183,31 +187,31 @@ def test_run_waterbox_protocol(ensemble: str, nnp: str, implementation: str) ->
     )
     platform = get_fastest_platform()
     output_folder = "test_stability_protocol"
-    nnp = MLPotential(nnp)
-
-    run_waterbox_protocol(
-        5,
-        ensemble,
-        nnp,
-        implementation,
-        300,
-        reporter,
-        platform,
-        output_folder,
+    nnp_instance = PotentialFactory().initialize_potential(params)
+
+    run_waterbox_test(
+        edge_length=5,
+        ensemble=ensemble,
+        nnp=nnp_instance,
+        nnp_name=params["model_name"],
+        temperature=300,
+        reporter=reporter,
+        platform=platform,
+        output_folder=output_folder,
         nr_of_simulation_steps=2,
         nr_of_equilibrium_steps=10,
     )
 
 
-@pytest.mark.parametrize("environment", ["vacuum", "solution"])
-@pytest.mark.parametrize("ensemble", ["NVE", "NVT", "NpT"])
 @pytest.mark.parametrize(
-    "nnp, implementation", gpu_memory_constrained_nnps_and_implementation
-)
-def test_run_alanine_dipeptide_protocol(
-    environment: str, ensemble: str, nnp: str, implementation: str
+    "environment", ["vacuum"]
+)  # FIXME currently disabled solution test as MACE model hits OOM error
+@pytest.mark.parametrize("ensemble", ["NVE", "NVT", "NpT"])
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_run_alanine_dipeptide_test(
+    environment: str, ensemble: str, params: Dict[str, Tuple[str, int, float]]
 ) -> None:
-    from guardowl.protocols import run_alanine_dipeptide_protocol
+    from guardowl.protocols import run_alanine_dipeptide_test
 
     reporter = StateDataReporter(
         file=None,  # it is necessary to set this to None since it otherwise can't be passed to mp
@@ -222,14 +226,14 @@ def test_run_alanine_dipeptide_protocol(
     )
     platform = get_fastest_platform()
     output_folder = "test_stability_protocol"
-    nnp = MLPotential(nnp)
-    run_alanine_dipeptide_protocol(
-        nnp,
-        implementation,
-        300,
-        reporter,
-        platform,
-        output_folder,
+    nnp_instance = PotentialFactory().initialize_potential(params)
+    run_alanine_dipeptide_test(
+        nnp=nnp_instance,
+        nnp_name=params["model_name"],
+        temperature=300,
+        reporter=reporter,
+        platform=platform,
+        output_folder=output_folder,
         ensemble=ensemble,
         nr_of_simulation_steps=2,
         env=environment,
@@ -237,9 +241,11 @@ def test_run_alanine_dipeptide_protocol(
 
 
 @pytest.mark.parametrize("ensemble", ["NVE", "NVT", "NpT"])
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_run_pure_liquid_protocol(ensemble: str, nnp: str, implementation: str) -> None:
-    from guardowl.protocols import run_pure_liquid_protocol
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_run_organic_liquid_test(
+    ensemble: str, params: Dict[str, Tuple[str, int, float]]
+) -> None:
+    from guardowl.protocols import run_organic_liquid_test
 
     reporter = StateDataReporter(
         file=None,  # it is necessary to set this to None since it otherwise can't be passed to mp
@@ -255,11 +261,11 @@ def test_run_pure_liquid_protocol(ensemble: str, nnp: str, implementation: str)
     )
     platform = get_fastest_platform()
     output_folder = "test_stability_protocol"
-    nnp = MLPotential(nnp)
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
-    run_pure_liquid_protocol(
-        nnp=nnp,
-        implementation=implementation,
+    run_organic_liquid_test(
+        nnp=nnp_instance,
+        nnp_name=params["model_name"],
         temperature=300,
         reporter=reporter,
         platform=platform,
@@ -272,8 +278,8 @@ def test_run_pure_liquid_protocol(ensemble: str, nnp: str, implementation: str)
     )
 
 
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_DOF_protocol(nnp: str, implementation: str) -> None:
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_DOF_protocol(params: Dict[str, Tuple[str, int, float]]) -> None:
     """Test if we can run a simulation for a number of steps"""
 
     # ---------------------------#
@@ -282,16 +288,15 @@ def test_DOF_protocol(nnp: str, implementation: str) -> None:
     opt = SmallMoleculeVacuumOption(name="ethanol")
     testsystem = TestsystemFactory().generate_testsystem(opt)
 
-    nnp_instance = MLPotential(nnp)
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
     system = SystemFactory().initialize_system(
         nnp_instance,
         testsystem.topology,
-        implementation=implementation,
     )
 
     output_folder = "test_stability_protocol"
-    log_file_name = f"vacuum_{opt.name}_{nnp}_{implementation}"
+    log_file_name = f"vacuum_{opt.name}"
     Path(output_folder).mkdir(parents=True, exist_ok=True)
 
     stability_test = BondProfileProtocol()
@@ -364,18 +369,18 @@ def test_input_generation_for_minimization_tests():
     reference_testsystem.positions = minimized_position
 
 
-@pytest.mark.parametrize("nnp, implementation", get_available_nnps_and_implementation())
-def test_run_detect_minimum(nnp, implementation, tmp_dir):
+@pytest.mark.parametrize("params", get_available_nnps())
+def test_run_detect_minimum(params: Dict[str, Tuple[str, int, float]], tmp_dir):
     from guardowl.protocols import run_detect_minimum
 
     platform = get_fastest_platform()
-    nnp_instance = MLPotential(nnp)
+    nnp_instance = PotentialFactory().initialize_potential(params)
 
     run_detect_minimum(
-        nnp_instance,
-        implementation,
-        platform,
-        tmp_dir,
+        nnp=nnp_instance,
+        nnp_name=params["model_name"],
+        platform=platform,
+        output_folder=tmp_dir,
         percentage=0.1,
         skip_molecules_above_heavy_atom_threshold=8,
     )
diff --git a/guardowl/tests/test_vis.py b/guardowl/tests/test_vis.py
index 61b576e..9a69c34 100644
--- a/guardowl/tests/test_vis.py
+++ b/guardowl/tests/test_vis.py
@@ -4,7 +4,7 @@
 def test_generate_visualization():
     from guardowl.vis import MonitoringPlotter
 
-    prefix_path = f"{prefix}/ZINC00061095/"
+    prefix_path = f"{prefix}/ZINC00061095"
     s = MonitoringPlotter(
         f"{prefix_path}/vacuum_ZINC00061095_ani2x_nnpops_300.dcd",
         f"{prefix_path}/vacuum_ZINC00061095_ani2x_nnpops_300.pdb",
@@ -17,7 +17,7 @@ def test_generate_visualization():
 def test_visualize_DOF_scan():
     from guardowl.vis import MonitoringPlotter
 
-    prefix_path = f"{prefix}/ethanol/"
+    prefix_path = f"{prefix}/ethanol"
     s = MonitoringPlotter(
         f"{prefix_path}/vacuum_ethanol_ani2x_nnpops.dcd",
         f"{prefix_path}/vacuum_ethanol_ani2x_nnpops.pdb",
@@ -34,11 +34,12 @@ def test_waterbox():
     prefix_path = f"{prefix}/{system_name}/"
     ensemble = "npt"
     nnp = "ani2x"
-    implementation = "torchani"
+    implementation = "nnpops"
+
     s = MonitoringPlotter(
-        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.dcd",
-        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.pdb",
-        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}.csv",
+        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}_300K_300.dcd",
+        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}_300K_300.pdb",
+        f"{prefix_path}/{system_name}_15A_{nnp}_{implementation}_{ensemble}_300K_300.csv",
     )
 
     s.set_nglview(wrap=True, periodic=True)
diff --git a/guardowl/testsystems.py b/guardowl/testsystems.py
index 96d269c..2b9cdf4 100644
--- a/guardowl/testsystems.py
+++ b/guardowl/testsystems.py
@@ -32,6 +32,14 @@ class SmallMoleculeVacuumOption:
     smiles: str = ""
     path: str = ""
 
+    def __str__(self) -> str:
+        if self.name:
+            return self.name
+        elif self.smiles:
+            return self.smiles
+        else:
+            return self.path
+
 
 @dataclass
 class SolvatedSystemOption:
@@ -142,14 +150,14 @@ def _generate_small_molecule_testsystem(
             return _SmallMoleculeFactory().generate_testsystem_from_smiles(
                 smiles=testsystem_option.smiles
             )
-        elif testsystem_option.name:
-            return _SmallMoleculeFactory().generate_testsystems_from_name(
-                name=testsystem_option.name
-            )
         elif testsystem_option.path:
             return _SmallMoleculeFactory().generate_testsystems_from_sdf(
                 path=testsystem_option.path
             )
+        elif testsystem_option.name:
+            return _SmallMoleculeFactory().generate_testsystems_from_name(
+                name=testsystem_option.name
+            )
         else:
             raise RuntimeError("No valid input provided")
 
diff --git a/guardowl/utils.py b/guardowl/utils.py
index f157a86..f84d1b0 100644
--- a/guardowl/utils.py
+++ b/guardowl/utils.py
@@ -1,31 +1,36 @@
 import os
 
-from typing import Tuple, List, Optional, Dict, Iterator
+from typing import Tuple, List, Dict, Iterator
 from loguru import logger as log
 
-available_nnps_and_implementation = [
-    ("ani2x", "nnpops"),
-    ("ani2x", "torchani"),
-]
+available_nnps = [0, 1]
+gh_available_nnps = [1]
 
-gh_available_nnps_and_implementation = [
-    ("ani2x", "torchani"),
-]
+_IMPLEMENTED_ELEMENTS = [1, 6, 7, 8, 9, 16, 17]
 
-gpu_memory_constrained_nnps_and_implementation = [
-    ("ani2x", "torchani"),
+potentials = [
+    {
+        "provider": "physics-ml",
+        "model_name": "physicsml_model",
+        "precision": "64",
+        "position_scaling": 10.0,
+        "output_scaling": "4.184",
+        "device": "cuda",
+        "model_path": "guardowl/tests/data/physics-ml/mace",
+    },
+    {"provider": "openmm-ml", "model_name": "ani2x"},
 ]
 
-_IMPLEMENTED_ELEMENTS = [1, 6, 7, 8, 9, 16, 17]
-
 
-def get_available_nnps_and_implementation() -> list:
-    """Return a list of available neural network potentials and implementations"""
+def get_available_nnps() -> list:
+    """Return a list of available neural network potentials"""
     IN_GITHUB_ACTIONS = os.getenv("GITHUB_ACTIONS") == "true"
     if IN_GITHUB_ACTIONS:
-        return gh_available_nnps_and_implementation
+        return [
+            potentials[i] for i in gh_available_nnps
+        ]  # FIXME: this currently only includes the openmmml potentials
     else:
-        return available_nnps_and_implementation
+        return [potentials[i] for i in available_nnps]
 
 
 def get_data_filename(relative_path):
@@ -57,7 +62,7 @@ def _logo():
            ^...^                    
           / o,o \
           |):::(|
-        ====w=w===
+        ====w=w====
           """
     return logo
 
diff --git a/guardowl/vis.py b/guardowl/vis.py
index 0067313..3807386 100644
--- a/guardowl/vis.py
+++ b/guardowl/vis.py
@@ -176,15 +176,37 @@ def generate_summary(
             if l == "water-rdf":
                 axs[row][column].plot(*d, "o", alpha=0.5, markersize=2)
                 axs[row][column].plot(*d, lw=2)
-                axs[row][column].set_xlabel("$r(nm)$")
+                axs[row][column].set_xlabel(
+                    "$r(nm)$"
+                )  # FIXME: this currently does not plot the length, but the bins
                 axs[row][column].set_ylabel("$g(r)$")
                 axs[row][column].set_title("water-rdf")
+
+                # extract experimental water rdf
+                exp_water_rdf_r, exp_water_rdf_den = (
+                    self.property_calculator.experimental_water_rdf()
+                )
+
+                # plot experimental water rdf
+                axs[row][column].plot(
+                    exp_water_rdf_r, exp_water_rdf_den, lw=1.0, color="black"
+                )
+
+                # only plot up to maximum of NNP data
+                axs[row][column].set_xlim((0, max(*d[0])))
+
             elif l == "water-bond-length":
-                axs[row][column].hist(d.flatten() * 10)
+                axs[row][column].hist(d.flatten() * 10, bins=20)
+                if any(d.flatten() * 10 > 5.0):
+                    log.warning(
+                        f"Water bond larger than 5 Angstrom {max(d.flatten()*10):.2f} detected."
+                    )
+
                 axs[row][column].set_title("water O-H bond length")
                 axs[row][column].set_xlabel("d [A]")
+                axs[row][column].set_xlim((0, 5))
             elif l == "water-angle":
-                axs[row][column].hist(d.flatten())
+                axs[row][column].hist(d.flatten(), bins=20)
                 axs[row][column].set_title("water H-O-H angle")
                 axs[row][column].set_xlabel("angle [degrees]")
             elif l == "bond deviation":
diff --git a/scripts/alanine.yaml b/scripts/alanine.yaml
index b8e6be0..1fdc2ec 100644
--- a/scripts/alanine.yaml
+++ b/scripts/alanine.yaml
@@ -1,10 +1,20 @@
 # config.yaml
+potentials:
+  - provider: "physics-ml"
+    model_name: "MACE"
+    precision: 64
+    position_scaling: 10.0
+    output_scaling: 4.184 * 627
+    model_path: "/guardowl/tests/data/physics-ml/mace"
+
+  - provider: "openmm-ml"
+    model_name: "ANI2x"
+
+
 tests:
-  - protocol: "perform_alanine_dipeptide_protocol"
+  - protocol: "perform_alanine_dipeptide_test"
     env: "solution"
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 500_000
     temperature: 300
diff --git a/scripts/perform_benchmark.py b/scripts/perform_benchmark.py
deleted file mode 100644
index b868a35..0000000
--- a/scripts/perform_benchmark.py
+++ /dev/null
@@ -1,128 +0,0 @@
-from collections import namedtuple
-from dataclasses import dataclass
-import logging
-import fire
-import matplotlib.pylab as plt
-import numpy as np
-import seaborn as sns
-from openmmtools.testsystems import WaterCluster
-from rich.progress import Progress
-
-log = logging.getLogger("rich")
-
-
-def plot_timing(benchmark_results, title: str):
-    sns.set_style("whitegrid", {"grid.linestyle": "--"})
-    # plot benchmark results
-    pal = iter(sns.color_palette("bright", 10))
-    import matplotlib.ticker as ticker
-
-    fig, ax1 = plt.subplots(figsize=(6, 3), dpi=300)
-    ax2 = ax1.twinx()
-    mention_reference_timing = True
-
-    for benchmark in benchmark_results:
-        benchmark_details = benchmark_results[benchmark]["benchmark_details"]
-        label = f"{benchmark_details.nnp}/{benchmark_details.platform}/{benchmark_details.implementation}"
-
-        ax1.plot(
-            benchmark_results[benchmark]["nr_of_atoms"],
-            benchmark_results[benchmark]["timing"],
-            label=label,
-            color=next(pal),
-        )
-        if benchmark_details.platform == "CUDA":
-            ax2.plot(
-                benchmark_results[benchmark]["nr_of_atoms"],
-                np.array(benchmark_results[benchmark]["gpu_memory_footprint"])
-                * 1.024e-9,
-                label=f"{label}-gpu mem",
-                linestyle="--",
-                color=next(pal),
-            )
-        if (
-            "reference" in benchmark_results[benchmark].keys()
-            and mention_reference_timing == True
-        ):
-            mention_reference_timing = False
-            ax1.plot(
-                benchmark_results[benchmark]["nr_of_atoms"],
-                benchmark_results[benchmark]["reference"],
-                label=f"MM/{benchmark_details.platform}/reference",
-                color=next(pal),
-            )
-
-    ax1.set_xlabel("Nr of atoms", fontsize=14)
-    ax1.set_ylabel("time (s)", fontsize=14)
-    ax2.set_ylabel("memory (Gb)", fontsize=14)
-    # ax1.yaxis.set_major_locator(ticker.MultipleLocator(0.1))
-    ax2.grid(None)
-    # ask matplotlib for the plotted objects and their labels
-    fig.legend(loc="upper left", bbox_to_anchor=(0, 1), bbox_transform=ax1.transAxes)
-    plt.title(title, fontsize=14)
-    plt.tight_layout()
-    plt.savefig("benchmark_results.png")
-    plt.show()
-
-
-def perform_benchmark():
-    """
-    Perform the benchmark simulations to plot single point energy execution time/GPU memory consumption vs number of atoms for a set of NNP and a reference MM potential.
-    """
-    from exs.quams.benchmark import Benchmark
-
-    # perform benchmark and save results
-    benchmark_results = dict()
-
-    with Progress() as progress:
-        task1 = progress.add_task(
-            "[green]Performing simulation ...", total=len(system_to_benchmark)
-        )
-
-        for bench in system_to_benchmark:
-            print("#=================================#")
-
-            benchmark = Benchmark()
-            benchmark_name = f"{bench.nnp}_{bench.platform}_{bench.implementation}"
-            print(f"{benchmark_name}")
-
-            print("#-----------------------------------#")
-            spacing = np.linspace(10, 800, 4)
-            benchmark.run_benchmark(
-                bench.nnp,
-                (WaterCluster(n_waters=int(n_waters)) for n_waters in spacing),
-                True,
-                platform=bench.platform,
-                implementation=bench.implementation,
-            )
-            benchmark_results[benchmark_name] = {
-                "nr_of_atoms": [int(n_waters) * 3 for n_waters in spacing],
-                "timing": benchmark.qml_timing,
-                "gpu_memory_footprint": benchmark.gpu_memory,
-                "reference": benchmark.reference_timing,
-                "benchmark_details": bench,
-            }
-            benchmark = None
-            log.info(f"Done with {benchmark_name}")
-            print(f"Results: {benchmark_results[benchmark_name]}")
-            progress.update(task1, advance=1)
-
-    # plot and save
-    plot_timing(benchmark_results, "watercluster benchmark")
-
-
-if __name__ == "__main__":
-    # ------------------------------------------------------#
-    # Defining the benchmark system
-    # ------------------------------------------------------#
-    benchmark_details = namedtuple("BenchmarkSystem", "nnp, platform, implementation")
-    system_to_benchmark = [
-        benchmark_details(nnp="ani2x", platform="CUDA", implementation="nnpops"),
-        benchmark_details(nnp="ani2x", platform="CPU", implementation="torchani"),
-        benchmark_details(nnp="ani2x", platform="CPU", implementation="nnpops"),
-        benchmark_details(nnp="ani2x", platform="CUDA", implementation="torchani"),
-    ]
-    # ------------------------------------------------------#
-    # ------------------------------------------------------#
-
-    fire.Fire(perform_benchmark)
diff --git a/scripts/perform_stability_tests.py b/scripts/perform_stability_tests.py
index 8e3b370..78cfd6a 100644
--- a/scripts/perform_stability_tests.py
+++ b/scripts/perform_stability_tests.py
@@ -40,27 +40,25 @@ def setup_logging_and_output() -> str:
     return output_folder
 
 
-def validate_input(nnp: str, implementation: str):
+def validate_input(nnp: str):
     """
-    Validates the combination of neural network potential and implementation.
+    Validates the combination of neural network potential.
 
     Parameters
     ----------
     nnp : str
         The neural network potential to validate.
-    implementation : str
-        The implementation to validate.
 
     Raises
     ------
     RuntimeError
-        If the combination of NNP and implementation is invalid.
+        If the NNP is invalid.
     """
 
-    from guardowl.utils import available_nnps_and_implementation
+    from guardowl.utils import available_nnps
 
-    if (nnp, implementation) not in available_nnps_and_implementation:
-        error_message = f"Invalid nnp/implementation combination. Valid combinations are: {available_nnps_and_implementation}. Got {nnp}/{implementation}"
+    if nnp not in available_nnps:
+        error_message = f"Invalid nnp. Got {nnp}"
         log.error(error_message)
         raise RuntimeError(error_message)
 
@@ -126,6 +124,9 @@ def load_config(config_file_path: str) -> Dict[str, Any]:
         raise
 
 
+from guardowl.testsystems import LiquidOption
+
+
 def process_test(test: Dict[str, Any], platform: Platform, output: str) -> None:
     """
     Processes a single test configuration.
@@ -141,17 +142,17 @@ def process_test(test: Dict[str, Any], platform: Platform, output: str) -> None:
     """
     from guardowl.protocols import (
         run_DOF_scan,
-        run_hipen_protocol,
-        run_waterbox_protocol,
-        run_alanine_dipeptide_protocol,
-        run_pure_liquid_protocol,
+        run_small_molecule_test,
+        run_waterbox_test,
+        run_alanine_dipeptide_test,
+        run_organic_liquid_test,
     )
 
     protocol_function = {
-        "hipen_protocol": run_hipen_protocol,
-        "waterbox_protocol": run_waterbox_protocol,
-        "alanine_dipeptide_protocol": run_alanine_dipeptide_protocol,
-        "pure_liquid_protocol": run_pure_liquid_protocol,
+        "small_molecule_test": run_small_molecule_test,
+        "waterbox_test": run_waterbox_test,
+        "alanine_dipeptide_test": run_alanine_dipeptide_test,
+        "organic_liquid_test": run_organic_liquid_test,
         "DOF_scan": run_DOF_scan,
     }.get(test.get("protocol"))
 
@@ -171,22 +172,55 @@ def main(config: str) -> None:
     config_path : str
         The path to the YAML configuration file.
     """
-    from openmmml import MLPotential
+    from guardowl.setup import PotentialFactory
 
     log.info(f"Loaded config from {config}")
     config = load_config(config)
     platform = get_fastest_platform()
     output = setup_logging_and_output()
 
-    for test in config.get("tests", []):
-        print("--------- Test starts --------- ")
-        test["output_folder"] = output
-        test["reporter"] = create_state_data_reporter()
-        test["platform"] = platform
-        test["nnp"] = MLPotential(test["nnp"])
-
-        process_test(test, platform, output)
-        print("--------- Test finishs --------- ")
+    for potential in config.get("potentials", []):
+
+        for test in config.get("tests", []):
+            print("--------- Test starts --------- ")
+            test["output_folder"] = output
+            test["reporter"] = create_state_data_reporter()
+            test["platform"] = platform
+
+            # Set the potential as nnp
+            test["nnp"] = PotentialFactory().initialize_potential(potential)
+
+            # Generate unique output folder based on provider and model name
+            output_folder_suffix = ""
+            if potential["provider"] == "physics-ml":
+                output_folder_suffix = f"_{potential['model_name']}"
+                if "rev" in potential:
+                    output_folder_suffix += f"_{potential['rev']}"
+            elif potential["provider"] == "openmm-ml":
+                output_folder_suffix = (
+                    f"_{potential['model_name']}_{potential['implementation']}"
+                    if potential["implementation"] is not None
+                    else f"_{potential['model_name']}"
+                )
+
+            test["output_folder"] = (
+                f"{test['output_folder']}/{potential['provider']}{output_folder_suffix}"
+            )
+
+            # Set unique nnp name to avoid using generic pointer for openmmml
+            if potential["provider"] == "physics-ml":
+                test["nnp_name"] = potential["model_name"]
+                if "rev" in potential:
+                    test["nnp_name"] += f"_{potential['rev']}"
+            elif potential["provider"] == "openmm-ml":
+                test["nnp_name"] = (
+                    f"{potential['model_name']}"
+                    if potential["implementation"] is None
+                    else f"{potential['model_name']}_{potential['implementation']}"
+                )
+
+            process_test(test, platform, output)
+            print("--------- Test finished --------- ")
 
 
 def _setup_logging():
diff --git a/scripts/test_config.yaml b/scripts/test_config.yaml
index 26ec34c..43e0d0a 100644
--- a/scripts/test_config.yaml
+++ b/scripts/test_config.yaml
@@ -1,54 +1,59 @@
 # config.yaml
+potentials:
+  - provider: "physics-ml"
+    model_name: "MACE"
+    precision: "64"
+    position_scaling: 10.0
+    output_scaling: 2623.368 # 4.184 * 627
+    model_path: "/guardowl/tests/data/physics-ml/mace"
+    device: "cuda"
+
+  - provider: "openmm-ml"
+    model_name: "ANI2x"
+
 tests:
-  - protocol: "alanine_dipeptide_protocol"
+  - protocol: "alanine_dipeptide_test"
     env: "solution"
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 50
     temperature: 300
 
-  - protocol: "alanine_dipeptide_protocol"
+  - protocol: "alanine_dipeptide_test"
     env: "vacuum"
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 500
     temperature: 300
 
-  - protocol: "hipen_protocol"
-    hipen_idx: [0, 1, 15]
-    nnp: "ani2x"
-    implementation: "torchani"
+  - protocol: "small_molecule_test"
+    smiles:
+      [
+        r"CCOc1ccc2nc(/N=C\c3ccccc3O)sc2c1",
+        r"Cn1cc(Cl)c(/C=N/O)n1",
+        r"S=c1cc(-c2ccc(Cl)cc2)ss1",
+      ]
     temperature: [300, 400, 500]
     nr_of_simulation_steps: 500
 
-  - protocol: "waterbox_protocol"
+  - protocol: "waterbox_test"
     edge_length: 25
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 50
     temperature: 300
 
-  - protocol: "waterbox_protocol"
+  - protocol: "waterbox_test"
     edge_length: 25
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 50
     temperature: 500
 
-  - protocol: "pure_liquid_protocol"
+  - protocol: "organic_liquid_test"
     molecule_name: ["ethane", "butane", "methanol"]
     nr_of_molecule: [100, 200, 300]
     ensemble: "npt"
-    nnp: "ani2x"
-    implementation: "torchani"
     annealing: false
     nr_of_simulation_steps: 50
     nr_of_equilibration_steps: 50
diff --git a/test_stability_protocol/alanine_dipeptide_solvent_ani2x_torchani_NpT.csv b/test_stability_protocol/alanine_dipeptide_solvent_ani2x_torchani_NpT.csv
deleted file mode 100644
index e69de29..0000000
diff --git a/test_stability_protocol/alanine_dipeptide_solvent_ani2x_torchani_NpT.pdb b/test_stability_protocol/alanine_dipeptide_solvent_ani2x_torchani_NpT.pdb
deleted file mode 100644
index 675ea6f..0000000
--- a/test_stability_protocol/alanine_dipeptide_solvent_ani2x_torchani_NpT.pdb
+++ /dev/null
@@ -1,2287 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   32.853   32.862   31.855  90.00  90.00  90.00 P 1           1 
-HETATM    1  H1  ACE A   1      15.908  11.969  16.089  1.00  0.00           H  
-HETATM    2  CH3 ACE A   1      15.377  12.899  15.886  1.00  0.00           C  
-HETATM    3  H2  ACE A   1      14.471  12.940  16.490  1.00  0.00           H  
-HETATM    4  H3  ACE A   1      15.112  12.945  14.830  1.00  0.00           H  
-HETATM    5  C   ACE A   1      16.244  14.114  16.225  1.00  0.00           C  
-HETATM    6  O   ACE A   1      17.382  13.964  16.665  1.00  0.00           O  
-ATOM      7  N   ALA A   2      15.699  15.314  16.018  1.00  0.00           N  
-ATOM      8  H   ALA A   2      14.759  15.386  15.655  1.00  0.00           H  
-ATOM      9  CA  ALA A   2      16.418  16.541  16.300  1.00  0.00           C  
-ATOM     10  HA  ALA A   2      16.683  16.572  17.357  1.00  0.00           H  
-ATOM     11  CB  ALA A   2      17.696  16.630  15.473  1.00  0.00           C  
-ATOM     12  HB1 ALA A   2      17.446  16.609  14.413  1.00  0.00           H  
-ATOM     13  HB2 ALA A   2      18.215  17.560  15.705  1.00  0.00           H  
-ATOM     14  HB3 ALA A   2      18.343  15.785  15.711  1.00  0.00           H  
-ATOM     15  C   ALA A   2      15.568  17.761  15.975  1.00  0.00           C  
-ATOM     16  O   ALA A   2      14.428  17.628  15.534  1.00  0.00           O  
-HETATM   17  N   NME A   3      16.126  18.953  16.194  1.00  0.00           N  
-HETATM   18  H   NME A   3      17.066  19.012  16.558  1.00  0.00           H  
-HETATM   19  C   NME A   3      15.420  20.190  15.926  1.00  0.00           C  
-HETATM   20  H1  NME A   3      14.425  19.965  15.540  1.00  0.00           H  
-HETATM   21  H2  NME A   3      15.330  20.766  16.847  1.00  0.00           H  
-HETATM   22  H3  NME A   3      15.972  20.771  15.187  1.00  0.00           H  
-HETATM   23  O   HOH A   4      28.414  24.909  23.615  1.00  0.00           O  
-HETATM   24  H1  HOH A   4      28.334  23.995  23.344  1.00  0.00           H  
-HETATM   25  H2  HOH A   4      28.001  25.406  22.909  1.00  0.00           H  
-HETATM   26  O   HOH A   5      26.546  26.687  25.496  1.00  0.00           O  
-HETATM   27  H1  HOH A   5      25.770  26.207  25.786  1.00  0.00           H  
-HETATM   28  H2  HOH A   5      27.197  26.008  25.321  1.00  0.00           H  
-HETATM   29  O   HOH A   6      20.563  26.999  26.373  1.00  0.00           O  
-HETATM   30  H1  HOH A   6      19.731  26.744  26.773  1.00  0.00           H  
-HETATM   31  H2  HOH A   6      21.171  27.070  27.109  1.00  0.00           H  
-HETATM   32  O   HOH A   7      18.972  21.959  20.158  1.00  0.00           O  
-HETATM   33  H1  HOH A   7      18.083  22.301  20.056  1.00  0.00           H  
-HETATM   34  H2  HOH A   7      19.256  21.760  19.266  1.00  0.00           H  
-HETATM   35  O   HOH A   8      16.935  24.560  26.042  1.00  0.00           O  
-HETATM   36  H1  HOH A   8      17.507  23.792  26.042  1.00  0.00           H  
-HETATM   37  H2  HOH A   8      16.935  24.859  25.132  1.00  0.00           H  
-HETATM   38  O   HOH A   9      25.987  29.363  25.503  1.00  0.00           O  
-HETATM   39  H1  HOH A   9      25.918  28.422  25.342  1.00  0.00           H  
-HETATM   40  H2  HOH A   9      26.749  29.453  26.075  1.00  0.00           H  
-HETATM   41  O   HOH A  10      18.178  19.968  27.829  1.00  0.00           O  
-HETATM   42  H1  HOH A  10      17.998  19.071  28.109  1.00  0.00           H  
-HETATM   43  H2  HOH A  10      17.776  20.516  28.503  1.00  0.00           H  
-HETATM   44  O   HOH A  11      27.017  22.170  25.730  1.00  0.00           O  
-HETATM   45  H1  HOH A  11      27.394  21.297  25.617  1.00  0.00           H  
-HETATM   46  H2  HOH A  11      26.919  22.506  24.839  1.00  0.00           H  
-HETATM   47  O   HOH A  12      21.148  20.543  21.191  1.00  0.00           O  
-HETATM   48  H1  HOH A  12      21.255  21.443  21.498  1.00  0.00           H  
-HETATM   49  H2  HOH A  12      20.237  20.494  20.901  1.00  0.00           H  
-HETATM   50  O   HOH A  13      18.796  22.465  26.437  1.00  0.00           O  
-HETATM   51  H1  HOH A  13      19.477  22.728  27.055  1.00  0.00           H  
-HETATM   52  H2  HOH A  13      18.481  21.625  26.771  1.00  0.00           H  
-HETATM   53  O   HOH A  14      22.989  23.511  25.524  1.00  0.00           O  
-HETATM   54  H1  HOH A  14      23.496  24.009  26.165  1.00  0.00           H  
-HETATM   55  H2  HOH A  14      23.520  22.735  25.348  1.00  0.00           H  
-HETATM   56  O   HOH A  15      21.272  18.151  29.790  1.00  0.00           O  
-HETATM   57  H1  HOH A  15      21.274  18.668  28.985  1.00  0.00           H  
-HETATM   58  H2  HOH A  15      20.443  17.674  29.767  1.00  0.00           H  
-HETATM   59  O   HOH A  16      27.659  28.263  21.289  1.00  0.00           O  
-HETATM   60  H1  HOH A  16      27.041  28.728  20.726  1.00  0.00           H  
-HETATM   61  H2  HOH A  16      28.172  28.956  21.706  1.00  0.00           H  
-HETATM   62  O   HOH A  17      22.523  27.791  27.968  1.00  0.00           O  
-HETATM   63  H1  HOH A  17      22.189  28.418  28.610  1.00  0.00           H  
-HETATM   64  H2  HOH A  17      22.699  28.317  27.188  1.00  0.00           H  
-HETATM   65  O   HOH A  18      20.954  19.862  27.797  1.00  0.00           O  
-HETATM   66  H1  HOH A  18      21.295  20.706  27.503  1.00  0.00           H  
-HETATM   67  H2  HOH A  18      20.015  20.011  27.914  1.00  0.00           H  
-HETATM   68  O   HOH A  19      21.734  29.759  29.783  1.00  0.00           O  
-HETATM   69  H1  HOH A  19      22.352  30.434  29.501  1.00  0.00           H  
-HETATM   70  H2  HOH A  19      20.874  30.168  29.691  1.00  0.00           H  
-HETATM   71  O   HOH A  20      17.028  28.949  18.663  1.00  0.00           O  
-HETATM   72  H1  HOH A  20      16.650  29.437  17.932  1.00  0.00           H  
-HETATM   73  H2  HOH A  20      17.285  29.621  19.294  1.00  0.00           H  
-HETATM   74  O   HOH A  21      24.637  17.350  24.122  1.00  0.00           O  
-HETATM   75  H1  HOH A  21      24.944  16.795  23.405  1.00  0.00           H  
-HETATM   76  H2  HOH A  21      23.707  17.485  23.939  1.00  0.00           H  
-HETATM   77  O   HOH A  22      29.587  27.970  27.741  1.00  0.00           O  
-HETATM   78  H1  HOH A  22      30.003  27.756  26.906  1.00  0.00           H  
-HETATM   79  H2  HOH A  22      30.311  28.227  28.312  1.00  0.00           H  
-HETATM   80  O   HOH A  23      27.025  25.415  20.858  1.00  0.00           O  
-HETATM   81  H1  HOH A  23      26.098  25.349  21.087  1.00  0.00           H  
-HETATM   82  H2  HOH A  23      27.177  26.353  20.743  1.00  0.00           H  
-HETATM   83  O   HOH A  24      27.012  21.687  17.855  1.00  0.00           O  
-HETATM   84  H1  HOH A  24      26.072  21.848  17.940  1.00  0.00           H  
-HETATM   85  H2  HOH A  24      27.330  22.406  17.308  1.00  0.00           H  
-HETATM   86  O   HOH A  25      31.054  26.977  21.361  1.00  0.00           O  
-HETATM   87  H1  HOH A  25      30.436  26.639  20.714  1.00  0.00           H  
-HETATM   88  H2  HOH A  25      31.037  26.333  22.069  1.00  0.00           H  
-HETATM   89  O   HOH A  26      30.497  23.156  28.778  1.00  0.00           O  
-HETATM   90  H1  HOH A  26      30.084  23.981  29.032  1.00  0.00           H  
-HETATM   91  H2  HOH A  26      29.765  22.570  28.586  1.00  0.00           H  
-HETATM   92  O   HOH A  27      22.630  25.942  23.640  1.00  0.00           O  
-HETATM   93  H1  HOH A  27      22.226  25.229  23.144  1.00  0.00           H  
-HETATM   94  H2  HOH A  27      22.717  25.597  24.529  1.00  0.00           H  
-HETATM   95  O   HOH A  28      23.098  29.628  25.804  1.00  0.00           O  
-HETATM   96  H1  HOH A  28      22.801  29.023  25.125  1.00  0.00           H  
-HETATM   97  H2  HOH A  28      24.048  29.666  25.693  1.00  0.00           H  
-HETATM   98  O   HOH A  29      21.343  22.716  27.420  1.00  0.00           O  
-HETATM   99  H1  HOH A  29      21.895  22.826  26.645  1.00  0.00           H  
-HETATM  100  H2  HOH A  29      21.858  23.090  28.135  1.00  0.00           H  
-HETATM  101  O   HOH A  30      29.231  26.216  18.369  1.00  0.00           O  
-HETATM  102  H1  HOH A  30      29.670  25.378  18.222  1.00  0.00           H  
-HETATM  103  H2  HOH A  30      29.944  26.849  18.455  1.00  0.00           H  
-HETATM  104  O   HOH A  31      19.331  24.836  21.140  1.00  0.00           O  
-HETATM  105  H1  HOH A  31      19.211  25.562  20.529  1.00  0.00           H  
-HETATM  106  H2  HOH A  31      19.021  24.067  20.663  1.00  0.00           H  
-HETATM  107  O   HOH A  32      16.969  28.008  26.947  1.00  0.00           O  
-HETATM  108  H1  HOH A  32      17.047  28.143  26.003  1.00  0.00           H  
-HETATM  109  H2  HOH A  32      17.583  27.299  27.140  1.00  0.00           H  
-HETATM  110  O   HOH A  33      18.214  29.708  23.358  1.00  0.00           O  
-HETATM  111  H1  HOH A  33      17.807  29.849  22.503  1.00  0.00           H  
-HETATM  112  H2  HOH A  33      19.105  29.424  23.155  1.00  0.00           H  
-HETATM  113  O   HOH A  34      17.025  29.049  29.487  1.00  0.00           O  
-HETATM  114  H1  HOH A  34      17.188  28.580  28.669  1.00  0.00           H  
-HETATM  115  H2  HOH A  34      17.490  28.542  30.152  1.00  0.00           H  
-HETATM  116  O   HOH A  35      21.797  18.180  24.523  1.00  0.00           O  
-HETATM  117  H1  HOH A  35      21.354  18.961  24.191  1.00  0.00           H  
-HETATM  118  H2  HOH A  35      22.356  18.503  25.230  1.00  0.00           H  
-HETATM  119  O   HOH A  36      24.913  17.801  19.403  1.00  0.00           O  
-HETATM  120  H1  HOH A  36      24.288  17.797  20.129  1.00  0.00           H  
-HETATM  121  H2  HOH A  36      24.826  16.934  19.007  1.00  0.00           H  
-HETATM  122  O   HOH A  37      23.835  18.724  26.382  1.00  0.00           O  
-HETATM  123  H1  HOH A  37      24.132  19.631  26.301  1.00  0.00           H  
-HETATM  124  H2  HOH A  37      24.383  18.236  25.768  1.00  0.00           H  
-HETATM  125  O   HOH A  38      21.589  23.303  22.251  1.00  0.00           O  
-HETATM  126  H1  HOH A  38      21.363  23.087  23.156  1.00  0.00           H  
-HETATM  127  H2  HOH A  38      20.808  23.736  21.906  1.00  0.00           H  
-HETATM  128  O   HOH A  39      28.818  23.309  20.850  1.00  0.00           O  
-HETATM  129  H1  HOH A  39      28.219  24.033  20.666  1.00  0.00           H  
-HETATM  130  H2  HOH A  39      29.366  23.247  20.068  1.00  0.00           H  
-HETATM  131  O   HOH A  40      27.425  21.946  22.880  1.00  0.00           O  
-HETATM  132  H1  HOH A  40      27.818  22.263  22.067  1.00  0.00           H  
-HETATM  133  H2  HOH A  40      27.787  21.067  22.995  1.00  0.00           H  
-HETATM  134  O   HOH A  41      16.461  18.536  25.103  1.00  0.00           O  
-HETATM  135  H1  HOH A  41      16.173  19.106  25.816  1.00  0.00           H  
-HETATM  136  H2  HOH A  41      17.206  18.056  25.467  1.00  0.00           H  
-HETATM  137  O   HOH A  42      28.010  24.536  26.975  1.00  0.00           O  
-HETATM  138  H1  HOH A  42      27.278  25.045  27.324  1.00  0.00           H  
-HETATM  139  H2  HOH A  42      27.613  23.719  26.674  1.00  0.00           H  
-HETATM  140  O   HOH A  43      24.448  21.212  25.381  1.00  0.00           O  
-HETATM  141  H1  HOH A  43      24.452  20.771  24.531  1.00  0.00           H  
-HETATM  142  H2  HOH A  43      25.343  21.534  25.488  1.00  0.00           H  
-HETATM  143  O   HOH A  44      20.298  21.094  24.340  1.00  0.00           O  
-HETATM  144  H1  HOH A  44      19.958  21.572  25.097  1.00  0.00           H  
-HETATM  145  H2  HOH A  44      19.536  20.641  23.980  1.00  0.00           H  
-HETATM  146  O   HOH A  45      24.510  22.213  18.371  1.00  0.00           O  
-HETATM  147  H1  HOH A  45      24.631  22.172  19.320  1.00  0.00           H  
-HETATM  148  H2  HOH A  45      24.125  23.075  18.216  1.00  0.00           H  
-HETATM  149  O   HOH A  46      28.473  19.990  26.388  1.00  0.00           O  
-HETATM  150  H1  HOH A  46      28.490  20.441  27.232  1.00  0.00           H  
-HETATM  151  H2  HOH A  46      28.224  19.090  26.601  1.00  0.00           H  
-HETATM  152  O   HOH A  47      23.522  24.523  17.770  1.00  0.00           O  
-HETATM  153  H1  HOH A  47      22.954  24.075  17.143  1.00  0.00           H  
-HETATM  154  H2  HOH A  47      24.231  24.882  17.236  1.00  0.00           H  
-HETATM  155  O   HOH A  48      24.749  25.272  27.127  1.00  0.00           O  
-HETATM  156  H1  HOH A  48      25.116  24.798  27.873  1.00  0.00           H  
-HETATM  157  H2  HOH A  48      24.559  26.146  27.468  1.00  0.00           H  
-HETATM  158  O   HOH A  49      17.613  20.016  23.257  1.00  0.00           O  
-HETATM  159  H1  HOH A  49      17.328  19.652  24.094  1.00  0.00           H  
-HETATM  160  H2  HOH A  49      17.551  19.284  22.643  1.00  0.00           H  
-HETATM  161  O   HOH A  50      22.539  24.313  29.446  1.00  0.00           O  
-HETATM  162  H1  HOH A  50      22.235  25.192  29.671  1.00  0.00           H  
-HETATM  163  H2  HOH A  50      23.493  24.373  29.481  1.00  0.00           H  
-HETATM  164  O   HOH A  51      21.067  28.519  20.042  1.00  0.00           O  
-HETATM  165  H1  HOH A  51      20.293  27.979  19.882  1.00  0.00           H  
-HETATM  166  H2  HOH A  51      21.796  28.000  19.704  1.00  0.00           H  
-HETATM  167  O   HOH A  52      27.287  18.909  19.978  1.00  0.00           O  
-HETATM  168  H1  HOH A  52      26.473  18.411  19.902  1.00  0.00           H  
-HETATM  169  H2  HOH A  52      27.093  19.749  19.562  1.00  0.00           H  
-HETATM  170  O   HOH A  53      30.002  23.281  18.274  1.00  0.00           O  
-HETATM  171  H1  HOH A  53      30.890  23.593  18.099  1.00  0.00           H  
-HETATM  172  H2  HOH A  53      29.972  22.408  17.882  1.00  0.00           H  
-HETATM  173  O   HOH A  54      21.111  28.187  23.680  1.00  0.00           O  
-HETATM  174  H1  HOH A  54      21.629  27.384  23.626  1.00  0.00           H  
-HETATM  175  H2  HOH A  54      20.659  28.125  24.522  1.00  0.00           H  
-HETATM  176  O   HOH A  55      25.998  29.454  18.953  1.00  0.00           O  
-HETATM  177  H1  HOH A  55      26.339  30.198  18.457  1.00  0.00           H  
-HETATM  178  H2  HOH A  55      25.169  29.767  19.315  1.00  0.00           H  
-HETATM  179  O   HOH A  56      28.880  28.775  24.318  1.00  0.00           O  
-HETATM  180  H1  HOH A  56      29.233  28.178  23.658  1.00  0.00           H  
-HETATM  181  H2  HOH A  56      27.997  28.450  24.488  1.00  0.00           H  
-HETATM  182  O   HOH A  57      24.967  29.535  21.725  1.00  0.00           O  
-HETATM  183  H1  HOH A  57      25.654  30.082  22.105  1.00  0.00           H  
-HETATM  184  H2  HOH A  57      24.180  30.079  21.760  1.00  0.00           H  
-HETATM  185  O   HOH A  58      17.106  25.152  17.216  1.00  0.00           O  
-HETATM  186  H1  HOH A  58      17.975  25.435  17.500  1.00  0.00           H  
-HETATM  187  H2  HOH A  58      16.615  25.966  17.101  1.00  0.00           H  
-HETATM  188  O   HOH A  59      24.269  26.540  21.337  1.00  0.00           O  
-HETATM  189  H1  HOH A  59      24.726  27.350  21.563  1.00  0.00           H  
-HETATM  190  H2  HOH A  59      23.918  26.222  22.169  1.00  0.00           H  
-HETATM  191  O   HOH A  60      20.171  16.883  21.809  1.00  0.00           O  
-HETATM  192  H1  HOH A  60      20.042  16.875  22.758  1.00  0.00           H  
-HETATM  193  H2  HOH A  60      19.347  17.222  21.458  1.00  0.00           H  
-HETATM  194  O   HOH A  61      27.846  30.053  27.284  1.00  0.00           O  
-HETATM  195  H1  HOH A  61      28.488  29.353  27.397  1.00  0.00           H  
-HETATM  196  H2  HOH A  61      28.371  30.833  27.104  1.00  0.00           H  
-HETATM  197  O   HOH A  62      19.091  26.970  19.344  1.00  0.00           O  
-HETATM  198  H1  HOH A  62      18.483  27.709  19.354  1.00  0.00           H  
-HETATM  199  H2  HOH A  62      19.566  27.059  18.518  1.00  0.00           H  
-HETATM  200  O   HOH A  63      28.664  21.135  29.020  1.00  0.00           O  
-HETATM  201  H1  HOH A  63      29.032  20.314  29.348  1.00  0.00           H  
-HETATM  202  H2  HOH A  63      27.804  21.195  29.436  1.00  0.00           H  
-HETATM  203  O   HOH A  64      23.999  22.369  21.245  1.00  0.00           O  
-HETATM  204  H1  HOH A  64      23.290  22.838  21.686  1.00  0.00           H  
-HETATM  205  H2  HOH A  64      24.283  21.711  21.879  1.00  0.00           H  
-HETATM  206  O   HOH A  65      25.624  23.789  29.244  1.00  0.00           O  
-HETATM  207  H1  HOH A  65      26.123  24.263  29.909  1.00  0.00           H  
-HETATM  208  H2  HOH A  65      25.766  22.865  29.451  1.00  0.00           H  
-HETATM  209  O   HOH A  66      28.030  19.094  22.684  1.00  0.00           O  
-HETATM  210  H1  HOH A  66      27.907  19.113  21.735  1.00  0.00           H  
-HETATM  211  H2  HOH A  66      28.979  19.142  22.804  1.00  0.00           H  
-HETATM  212  O   HOH A  67      22.202  20.677  18.620  1.00  0.00           O  
-HETATM  213  H1  HOH A  67      23.051  21.114  18.554  1.00  0.00           H  
-HETATM  214  H2  HOH A  67      21.835  20.989  19.447  1.00  0.00           H  
-HETATM  215  O   HOH A  68      21.101  26.931  17.093  1.00  0.00           O  
-HETATM  216  H1  HOH A  68      21.867  26.819  17.656  1.00  0.00           H  
-HETATM  217  H2  HOH A  68      21.179  26.234  16.441  1.00  0.00           H  
-HETATM  218  O   HOH A  69      19.796  24.363  17.777  1.00  0.00           O  
-HETATM  219  H1  HOH A  69      19.876  23.416  17.888  1.00  0.00           H  
-HETATM  220  H2  HOH A  69      20.688  24.694  17.883  1.00  0.00           H  
-HETATM  221  O   HOH A  70      24.225  28.906  16.567  1.00  0.00           O  
-HETATM  222  H1  HOH A  70      24.120  28.291  17.293  1.00  0.00           H  
-HETATM  223  H2  HOH A  70      24.058  28.383  15.783  1.00  0.00           H  
-HETATM  224  O   HOH A  71      27.466  27.968  17.171  1.00  0.00           O  
-HETATM  225  H1  HOH A  71      26.917  28.415  17.815  1.00  0.00           H  
-HETATM  226  H2  HOH A  71      28.087  27.463  17.695  1.00  0.00           H  
-HETATM  227  O   HOH A  72      23.133  26.927  19.068  1.00  0.00           O  
-HETATM  228  H1  HOH A  72      23.555  26.761  19.911  1.00  0.00           H  
-HETATM  229  H2  HOH A  72      23.258  26.117  18.573  1.00  0.00           H  
-HETATM  230  O   HOH A  73      25.646  25.951  16.315  1.00  0.00           O  
-HETATM  231  H1  HOH A  73      26.166  25.236  15.949  1.00  0.00           H  
-HETATM  232  H2  HOH A  73      26.293  26.590  16.615  1.00  0.00           H  
-HETATM  233  O   HOH A  74      24.549  18.430  28.987  1.00  0.00           O  
-HETATM  234  H1  HOH A  74      24.101  18.453  28.142  1.00  0.00           H  
-HETATM  235  H2  HOH A  74      23.916  18.032  29.584  1.00  0.00           H  
-HETATM  236  O   HOH A  75      24.955  27.326  29.608  1.00  0.00           O  
-HETATM  237  H1  HOH A  75      25.374  28.169  29.436  1.00  0.00           H  
-HETATM  238  H2  HOH A  75      24.036  27.463  29.379  1.00  0.00           H  
-HETATM  239  O   HOH A  76      29.630  25.611  29.568  1.00  0.00           O  
-HETATM  240  H1  HOH A  76      29.104  26.135  28.965  1.00  0.00           H  
-HETATM  241  H2  HOH A  76      29.973  26.244  30.199  1.00  0.00           H  
-HETATM  242  O   HOH A  77      22.029  23.001  16.013  1.00  0.00           O  
-HETATM  243  H1  HOH A  77      21.828  22.137  16.375  1.00  0.00           H  
-HETATM  244  H2  HOH A  77      21.858  22.914  15.076  1.00  0.00           H  
-HETATM  245  O   HOH A  78      29.508  17.811  18.542  1.00  0.00           O  
-HETATM  246  H1  HOH A  78      29.788  16.968  18.898  1.00  0.00           H  
-HETATM  247  H2  HOH A  78      28.734  18.044  19.056  1.00  0.00           H  
-HETATM  248  O   HOH A  79      20.827  20.101  16.001  1.00  0.00           O  
-HETATM  249  H1  HOH A  79      21.130  20.107  15.093  1.00  0.00           H  
-HETATM  250  H2  HOH A  79      21.567  19.750  16.498  1.00  0.00           H  
-HETATM  251  O   HOH A  80      24.046  19.044  16.987  1.00  0.00           O  
-HETATM  252  H1  HOH A  80      23.698  18.366  16.407  1.00  0.00           H  
-HETATM  253  H2  HOH A  80      24.247  18.583  17.801  1.00  0.00           H  
-HETATM  254  O   HOH A  81      19.850  29.405  16.834  1.00  0.00           O  
-HETATM  255  H1  HOH A  81      20.288  29.948  17.490  1.00  0.00           H  
-HETATM  256  H2  HOH A  81      20.335  28.580  16.844  1.00  0.00           H  
-HETATM  257  O   HOH A  82      21.661  30.525  21.946  1.00  0.00           O  
-HETATM  258  H1  HOH A  82      21.361  30.401  22.847  1.00  0.00           H  
-HETATM  259  H2  HOH A  82      21.555  29.665  21.538  1.00  0.00           H  
-HETATM  260  O   HOH A  83      17.386  25.573  23.383  1.00  0.00           O  
-HETATM  261  H1  HOH A  83      16.731  25.304  22.739  1.00  0.00           H  
-HETATM  262  H2  HOH A  83      18.224  25.463  22.933  1.00  0.00           H  
-HETATM  263  O   HOH A  84      30.335  20.367  17.605  1.00  0.00           O  
-HETATM  264  H1  HOH A  84      30.754  20.180  16.765  1.00  0.00           H  
-HETATM  265  H2  HOH A  84      30.029  19.515  17.915  1.00  0.00           H  
-HETATM  266  O   HOH A  85      18.424  25.958  27.924  1.00  0.00           O  
-HETATM  267  H1  HOH A  85      18.791  25.871  28.803  1.00  0.00           H  
-HETATM  268  H2  HOH A  85      17.855  25.195  27.824  1.00  0.00           H  
-HETATM  269  O   HOH A  86      16.600  22.783  19.326  1.00  0.00           O  
-HETATM  270  H1  HOH A  86      15.697  23.046  19.151  1.00  0.00           H  
-HETATM  271  H2  HOH A  86      17.084  23.054  18.546  1.00  0.00           H  
-HETATM  272  O   HOH A  87      19.143  21.839  17.235  1.00  0.00           O  
-HETATM  273  H1  HOH A  87      19.852  21.418  16.750  1.00  0.00           H  
-HETATM  274  H2  HOH A  87      18.427  21.907  16.604  1.00  0.00           H  
-HETATM  275  O   HOH A  88      18.479  17.144  26.178  1.00  0.00           O  
-HETATM  276  H1  HOH A  88      19.127  16.594  25.737  1.00  0.00           H  
-HETATM  277  H2  HOH A  88      18.900  17.398  26.999  1.00  0.00           H  
-HETATM  278  O   HOH A  89      18.233  17.299  28.920  1.00  0.00           O  
-HETATM  279  H1  HOH A  89      17.884  17.756  29.686  1.00  0.00           H  
-HETATM  280  H2  HOH A  89      17.901  16.405  29.003  1.00  0.00           H  
-HETATM  281  O   HOH A  90      29.123  16.711  28.408  1.00  0.00           O  
-HETATM  282  H1  HOH A  90      28.249  17.044  28.206  1.00  0.00           H  
-HETATM  283  H2  HOH A  90      29.014  16.238  29.234  1.00  0.00           H  
-HETATM  284  O   HOH A  91      30.031  18.918  29.793  1.00  0.00           O  
-HETATM  285  H1  HOH A  91      29.702  18.103  29.413  1.00  0.00           H  
-HETATM  286  H2  HOH A  91      30.979  18.875  29.669  1.00  0.00           H  
-HETATM  287  O   HOH A  92      26.871  17.628  27.348  1.00  0.00           O  
-HETATM  288  H1  HOH A  92      26.088  18.102  27.627  1.00  0.00           H  
-HETATM  289  H2  HOH A  92      26.577  16.723  27.239  1.00  0.00           H  
-HETATM  290  O   HOH A  93      18.215  17.933  19.869  1.00  0.00           O  
-HETATM  291  H1  HOH A  93      18.973  18.045  19.295  1.00  0.00           H  
-HETATM  292  H2  HOH A  93      17.753  18.769  19.823  1.00  0.00           H  
-HETATM  293  O   HOH A  94      24.756  20.046  22.859  1.00  0.00           O  
-HETATM  294  H1  HOH A  94      23.944  19.672  22.519  1.00  0.00           H  
-HETATM  295  H2  HOH A  94      25.260  19.291  23.161  1.00  0.00           H  
-HETATM  296  O   HOH A  95      29.259  16.711  24.098  1.00  0.00           O  
-HETATM  297  H1  HOH A  95      29.862  17.283  24.572  1.00  0.00           H  
-HETATM  298  H2  HOH A  95      28.518  17.275  23.875  1.00  0.00           H  
-HETATM  299  O   HOH A  96      20.587  18.459  18.409  1.00  0.00           O  
-HETATM  300  H1  HOH A  96      21.117  17.672  18.280  1.00  0.00           H  
-HETATM  301  H2  HOH A  96      21.220  19.138  18.643  1.00  0.00           H  
-HETATM  302  O   HOH A  97      22.781  18.196  21.464  1.00  0.00           O  
-HETATM  303  H1  HOH A  97      22.151  17.495  21.631  1.00  0.00           H  
-HETATM  304  H2  HOH A  97      22.242  18.957  21.247  1.00  0.00           H  
-HETATM  305  O   HOH A  98      28.414  24.909   4.841  1.00  0.00           O  
-HETATM  306  H1  HOH A  98      28.334  23.995   4.570  1.00  0.00           H  
-HETATM  307  H2  HOH A  98      28.001  25.406   4.135  1.00  0.00           H  
-HETATM  308  O   HOH A  99      26.546  26.687   6.721  1.00  0.00           O  
-HETATM  309  H1  HOH A  99      25.770  26.207   7.011  1.00  0.00           H  
-HETATM  310  H2  HOH A  99      27.197  26.008   6.547  1.00  0.00           H  
-HETATM  311  O   HOH A 100      20.563  26.999   7.599  1.00  0.00           O  
-HETATM  312  H1  HOH A 100      19.731  26.744   7.999  1.00  0.00           H  
-HETATM  313  H2  HOH A 100      21.171  27.070   8.335  1.00  0.00           H  
-HETATM  314  O   HOH A 101      16.935  24.560   7.267  1.00  0.00           O  
-HETATM  315  H1  HOH A 101      17.507  23.792   7.268  1.00  0.00           H  
-HETATM  316  H2  HOH A 101      16.935  24.859   6.358  1.00  0.00           H  
-HETATM  317  O   HOH A 102      25.987  29.363   6.728  1.00  0.00           O  
-HETATM  318  H1  HOH A 102      25.918  28.422   6.567  1.00  0.00           H  
-HETATM  319  H2  HOH A 102      26.749  29.453   7.301  1.00  0.00           H  
-HETATM  320  O   HOH A 103      18.178  19.968   9.054  1.00  0.00           O  
-HETATM  321  H1  HOH A 103      17.998  19.071   9.334  1.00  0.00           H  
-HETATM  322  H2  HOH A 103      17.776  20.516   9.729  1.00  0.00           H  
-HETATM  323  O   HOH A 104      27.017  22.170   6.955  1.00  0.00           O  
-HETATM  324  H1  HOH A 104      27.394  21.297   6.843  1.00  0.00           H  
-HETATM  325  H2  HOH A 104      26.919  22.506   6.064  1.00  0.00           H  
-HETATM  326  O   HOH A 105      21.148  20.543   2.417  1.00  0.00           O  
-HETATM  327  H1  HOH A 105      21.255  21.443   2.724  1.00  0.00           H  
-HETATM  328  H2  HOH A 105      20.237  20.494   2.127  1.00  0.00           H  
-HETATM  329  O   HOH A 106      18.796  22.465   7.662  1.00  0.00           O  
-HETATM  330  H1  HOH A 106      19.477  22.728   8.281  1.00  0.00           H  
-HETATM  331  H2  HOH A 106      18.481  21.625   7.996  1.00  0.00           H  
-HETATM  332  O   HOH A 107      22.989  23.511   6.750  1.00  0.00           O  
-HETATM  333  H1  HOH A 107      23.496  24.009   7.390  1.00  0.00           H  
-HETATM  334  H2  HOH A 107      23.520  22.735   6.574  1.00  0.00           H  
-HETATM  335  O   HOH A 108      21.272  18.151  11.016  1.00  0.00           O  
-HETATM  336  H1  HOH A 108      21.274  18.668  10.211  1.00  0.00           H  
-HETATM  337  H2  HOH A 108      20.443  17.674  10.993  1.00  0.00           H  
-HETATM  338  O   HOH A 109      27.659  28.263   2.515  1.00  0.00           O  
-HETATM  339  H1  HOH A 109      27.041  28.728   1.951  1.00  0.00           H  
-HETATM  340  H2  HOH A 109      28.172  28.956   2.932  1.00  0.00           H  
-HETATM  341  O   HOH A 110      22.523  27.791   9.193  1.00  0.00           O  
-HETATM  342  H1  HOH A 110      22.189  28.418   9.835  1.00  0.00           H  
-HETATM  343  H2  HOH A 110      22.699  28.317   8.414  1.00  0.00           H  
-HETATM  344  O   HOH A 111      20.954  19.862   9.023  1.00  0.00           O  
-HETATM  345  H1  HOH A 111      21.295  20.706   8.728  1.00  0.00           H  
-HETATM  346  H2  HOH A 111      20.015  20.011   9.140  1.00  0.00           H  
-HETATM  347  O   HOH A 112      21.734  29.759  11.008  1.00  0.00           O  
-HETATM  348  H1  HOH A 112      22.352  30.434  10.727  1.00  0.00           H  
-HETATM  349  H2  HOH A 112      20.874  30.168  10.917  1.00  0.00           H  
-HETATM  350  O   HOH A 113      24.637  17.350   5.347  1.00  0.00           O  
-HETATM  351  H1  HOH A 113      24.944  16.795   4.631  1.00  0.00           H  
-HETATM  352  H2  HOH A 113      23.707  17.485   5.165  1.00  0.00           H  
-HETATM  353  O   HOH A 114      29.587  27.970   8.967  1.00  0.00           O  
-HETATM  354  H1  HOH A 114      30.003  27.756   8.132  1.00  0.00           H  
-HETATM  355  H2  HOH A 114      30.311  28.227   9.537  1.00  0.00           H  
-HETATM  356  O   HOH A 115      27.025  25.415   2.084  1.00  0.00           O  
-HETATM  357  H1  HOH A 115      26.098  25.349   2.312  1.00  0.00           H  
-HETATM  358  H2  HOH A 115      27.177  26.353   1.969  1.00  0.00           H  
-HETATM  359  O   HOH A 116      31.054  26.977   2.587  1.00  0.00           O  
-HETATM  360  H1  HOH A 116      30.436  26.639   1.940  1.00  0.00           H  
-HETATM  361  H2  HOH A 116      31.037  26.333   3.295  1.00  0.00           H  
-HETATM  362  O   HOH A 117      30.497  23.156  10.004  1.00  0.00           O  
-HETATM  363  H1  HOH A 117      30.084  23.981  10.258  1.00  0.00           H  
-HETATM  364  H2  HOH A 117      29.765  22.570   9.811  1.00  0.00           H  
-HETATM  365  O   HOH A 118      22.630  25.942   4.865  1.00  0.00           O  
-HETATM  366  H1  HOH A 118      22.226  25.229   4.370  1.00  0.00           H  
-HETATM  367  H2  HOH A 118      22.717  25.597   5.754  1.00  0.00           H  
-HETATM  368  O   HOH A 119      23.098  29.628   7.029  1.00  0.00           O  
-HETATM  369  H1  HOH A 119      22.801  29.023   6.350  1.00  0.00           H  
-HETATM  370  H2  HOH A 119      24.048  29.666   6.918  1.00  0.00           H  
-HETATM  371  O   HOH A 120      21.343  22.716   8.645  1.00  0.00           O  
-HETATM  372  H1  HOH A 120      21.895  22.826   7.871  1.00  0.00           H  
-HETATM  373  H2  HOH A 120      21.858  23.090   9.361  1.00  0.00           H  
-HETATM  374  O   HOH A 121      22.190  29.367  13.680  1.00  0.00           O  
-HETATM  375  H1  HOH A 121      21.293  29.591  13.928  1.00  0.00           H  
-HETATM  376  H2  HOH A 121      22.216  29.490  12.731  1.00  0.00           H  
-HETATM  377  O   HOH A 122      21.017  26.238  12.256  1.00  0.00           O  
-HETATM  378  H1  HOH A 122      20.878  27.110  12.625  1.00  0.00           H  
-HETATM  379  H2  HOH A 122      20.136  25.895  12.111  1.00  0.00           H  
-HETATM  380  O   HOH A 123      19.331  24.836   2.366  1.00  0.00           O  
-HETATM  381  H1  HOH A 123      19.211  25.562   1.754  1.00  0.00           H  
-HETATM  382  H2  HOH A 123      19.021  24.067   1.889  1.00  0.00           H  
-HETATM  383  O   HOH A 124      16.969  28.008   8.173  1.00  0.00           O  
-HETATM  384  H1  HOH A 124      17.047  28.143   7.229  1.00  0.00           H  
-HETATM  385  H2  HOH A 124      17.583  27.299   8.366  1.00  0.00           H  
-HETATM  386  O   HOH A 125      18.214  29.708   4.584  1.00  0.00           O  
-HETATM  387  H1  HOH A 125      17.807  29.849   3.729  1.00  0.00           H  
-HETATM  388  H2  HOH A 125      19.105  29.424   4.381  1.00  0.00           H  
-HETATM  389  O   HOH A 126      17.025  29.049  10.712  1.00  0.00           O  
-HETATM  390  H1  HOH A 126      17.188  28.580   9.894  1.00  0.00           H  
-HETATM  391  H2  HOH A 126      17.490  28.542  11.377  1.00  0.00           H  
-HETATM  392  O   HOH A 127      21.797  18.180   5.749  1.00  0.00           O  
-HETATM  393  H1  HOH A 127      21.354  18.961   5.417  1.00  0.00           H  
-HETATM  394  H2  HOH A 127      22.356  18.503   6.456  1.00  0.00           H  
-HETATM  395  O   HOH A 128      26.084  21.047  11.352  1.00  0.00           O  
-HETATM  396  H1  HOH A 128      25.622  21.255  12.164  1.00  0.00           H  
-HETATM  397  H2  HOH A 128      25.682  20.233  11.049  1.00  0.00           H  
-HETATM  398  O   HOH A 129      31.085  22.267  12.482  1.00  0.00           O  
-HETATM  399  H1  HOH A 129      30.234  21.968  12.803  1.00  0.00           H  
-HETATM  400  H2  HOH A 129      30.925  22.512  11.570  1.00  0.00           H  
-HETATM  401  O   HOH A 130      28.180  23.768  14.582  1.00  0.00           O  
-HETATM  402  H1  HOH A 130      28.505  22.934  14.242  1.00  0.00           H  
-HETATM  403  H2  HOH A 130      28.968  24.291  14.729  1.00  0.00           H  
-HETATM  404  O   HOH A 131      23.835  18.724   7.607  1.00  0.00           O  
-HETATM  405  H1  HOH A 131      24.132  19.631   7.527  1.00  0.00           H  
-HETATM  406  H2  HOH A 131      24.383  18.236   6.993  1.00  0.00           H  
-HETATM  407  O   HOH A 132      21.589  23.303   3.477  1.00  0.00           O  
-HETATM  408  H1  HOH A 132      21.363  23.087   4.381  1.00  0.00           H  
-HETATM  409  H2  HOH A 132      20.808  23.736   3.131  1.00  0.00           H  
-HETATM  410  O   HOH A 133      28.818  23.309   2.076  1.00  0.00           O  
-HETATM  411  H1  HOH A 133      28.219  24.033   1.892  1.00  0.00           H  
-HETATM  412  H2  HOH A 133      29.366  23.247   1.293  1.00  0.00           H  
-HETATM  413  O   HOH A 134      24.028  24.202  14.143  1.00  0.00           O  
-HETATM  414  H1  HOH A 134      23.933  23.261  13.993  1.00  0.00           H  
-HETATM  415  H2  HOH A 134      24.872  24.423  13.747  1.00  0.00           H  
-HETATM  416  O   HOH A 135      27.425  21.946   4.106  1.00  0.00           O  
-HETATM  417  H1  HOH A 135      27.818  22.263   3.293  1.00  0.00           H  
-HETATM  418  H2  HOH A 135      27.787  21.067   4.220  1.00  0.00           H  
-HETATM  419  O   HOH A 136      19.160  20.613  12.296  1.00  0.00           O  
-HETATM  420  H1  HOH A 136      18.766  21.461  12.503  1.00  0.00           H  
-HETATM  421  H2  HOH A 136      18.471  19.976  12.487  1.00  0.00           H  
-HETATM  422  O   HOH A 137      25.734  20.697  15.366  1.00  0.00           O  
-HETATM  423  H1  HOH A 137      25.044  20.504  16.000  1.00  0.00           H  
-HETATM  424  H2  HOH A 137      26.477  20.980  15.898  1.00  0.00           H  
-HETATM  425  O   HOH A 138      16.461  18.536   6.329  1.00  0.00           O  
-HETATM  426  H1  HOH A 138      16.173  19.106   7.042  1.00  0.00           H  
-HETATM  427  H2  HOH A 138      17.206  18.056   6.692  1.00  0.00           H  
-HETATM  428  O   HOH A 139      28.010  24.536   8.201  1.00  0.00           O  
-HETATM  429  H1  HOH A 139      27.278  25.045   8.550  1.00  0.00           H  
-HETATM  430  H2  HOH A 139      27.613  23.719   7.900  1.00  0.00           H  
-HETATM  431  O   HOH A 140      24.448  21.212   6.606  1.00  0.00           O  
-HETATM  432  H1  HOH A 140      24.452  20.771   5.757  1.00  0.00           H  
-HETATM  433  H2  HOH A 140      25.343  21.534   6.714  1.00  0.00           H  
-HETATM  434  O   HOH A 141      20.298  21.094   5.566  1.00  0.00           O  
-HETATM  435  H1  HOH A 141      19.958  21.572   6.322  1.00  0.00           H  
-HETATM  436  H2  HOH A 141      19.536  20.641   5.206  1.00  0.00           H  
-HETATM  437  O   HOH A 142      28.473  19.990   7.613  1.00  0.00           O  
-HETATM  438  H1  HOH A 142      28.490  20.441   8.458  1.00  0.00           H  
-HETATM  439  H2  HOH A 142      28.224  19.090   7.827  1.00  0.00           H  
-HETATM  440  O   HOH A 143      18.599  28.424  12.872  1.00  0.00           O  
-HETATM  441  H1  HOH A 143      18.215  27.784  13.470  1.00  0.00           H  
-HETATM  442  H2  HOH A 143      18.910  29.128  13.442  1.00  0.00           H  
-HETATM  443  O   HOH A 144      24.749  25.272   8.353  1.00  0.00           O  
-HETATM  444  H1  HOH A 144      25.116  24.798   9.099  1.00  0.00           H  
-HETATM  445  H2  HOH A 144      24.559  26.146   8.694  1.00  0.00           H  
-HETATM  446  O   HOH A 145      17.613  20.016   4.482  1.00  0.00           O  
-HETATM  447  H1  HOH A 145      17.328  19.652   5.320  1.00  0.00           H  
-HETATM  448  H2  HOH A 145      17.551  19.284   3.869  1.00  0.00           H  
-HETATM  449  O   HOH A 146      22.539  24.313  10.671  1.00  0.00           O  
-HETATM  450  H1  HOH A 146      22.235  25.192  10.896  1.00  0.00           H  
-HETATM  451  H2  HOH A 146      23.493  24.373  10.707  1.00  0.00           H  
-HETATM  452  O   HOH A 147      27.208  27.586  12.948  1.00  0.00           O  
-HETATM  453  H1  HOH A 147      27.141  26.666  12.693  1.00  0.00           H  
-HETATM  454  H2  HOH A 147      26.578  27.684  13.662  1.00  0.00           H  
-HETATM  455  O   HOH A 148      21.111  28.187   4.906  1.00  0.00           O  
-HETATM  456  H1  HOH A 148      21.629  27.384   4.852  1.00  0.00           H  
-HETATM  457  H2  HOH A 148      20.659  28.125   5.748  1.00  0.00           H  
-HETATM  458  O   HOH A 149      18.595  25.153  11.818  1.00  0.00           O  
-HETATM  459  H1  HOH A 149      18.237  25.818  12.406  1.00  0.00           H  
-HETATM  460  H2  HOH A 149      18.301  24.321  12.190  1.00  0.00           H  
-HETATM  461  O   HOH A 150      21.796  25.612  14.702  1.00  0.00           O  
-HETATM  462  H1  HOH A 150      21.497  25.757  13.805  1.00  0.00           H  
-HETATM  463  H2  HOH A 150      22.568  25.052  14.610  1.00  0.00           H  
-HETATM  464  O   HOH A 151      27.139  30.408  12.698  1.00  0.00           O  
-HETATM  465  H1  HOH A 151      27.154  29.477  12.480  1.00  0.00           H  
-HETATM  466  H2  HOH A 151      26.432  30.494  13.337  1.00  0.00           H  
-HETATM  467  O   HOH A 152      28.880  28.775   5.543  1.00  0.00           O  
-HETATM  468  H1  HOH A 152      29.233  28.178   4.883  1.00  0.00           H  
-HETATM  469  H2  HOH A 152      27.997  28.450   5.714  1.00  0.00           H  
-HETATM  470  O   HOH A 153      24.967  29.535   2.950  1.00  0.00           O  
-HETATM  471  H1  HOH A 153      25.654  30.082   3.331  1.00  0.00           H  
-HETATM  472  H2  HOH A 153      24.180  30.079   2.985  1.00  0.00           H  
-HETATM  473  O   HOH A 154      24.269  26.540   2.563  1.00  0.00           O  
-HETATM  474  H1  HOH A 154      24.726  27.350   2.789  1.00  0.00           H  
-HETATM  475  H2  HOH A 154      23.918  26.222   3.395  1.00  0.00           H  
-HETATM  476  O   HOH A 155      20.171  16.883   3.035  1.00  0.00           O  
-HETATM  477  H1  HOH A 155      20.042  16.875   3.983  1.00  0.00           H  
-HETATM  478  H2  HOH A 155      19.347  17.222   2.684  1.00  0.00           H  
-HETATM  479  O   HOH A 156      27.846  30.053   8.510  1.00  0.00           O  
-HETATM  480  H1  HOH A 156      28.488  29.353   8.623  1.00  0.00           H  
-HETATM  481  H2  HOH A 156      28.371  30.833   8.329  1.00  0.00           H  
-HETATM  482  O   HOH A 157      28.664  21.135  10.246  1.00  0.00           O  
-HETATM  483  H1  HOH A 157      29.032  20.314  10.574  1.00  0.00           H  
-HETATM  484  H2  HOH A 157      27.804  21.195  10.661  1.00  0.00           H  
-HETATM  485  O   HOH A 158      23.999  22.369   2.470  1.00  0.00           O  
-HETATM  486  H1  HOH A 158      23.290  22.838   2.912  1.00  0.00           H  
-HETATM  487  H2  HOH A 158      24.283  21.711   3.105  1.00  0.00           H  
-HETATM  488  O   HOH A 159      25.624  23.789  10.470  1.00  0.00           O  
-HETATM  489  H1  HOH A 159      26.123  24.263  11.135  1.00  0.00           H  
-HETATM  490  H2  HOH A 159      25.766  22.865  10.677  1.00  0.00           H  
-HETATM  491  O   HOH A 160      28.030  19.094   3.910  1.00  0.00           O  
-HETATM  492  H1  HOH A 160      27.907  19.113   2.961  1.00  0.00           H  
-HETATM  493  H2  HOH A 160      28.979  19.142   4.030  1.00  0.00           H  
-HETATM  494  O   HOH A 161      28.440  29.805  15.242  1.00  0.00           O  
-HETATM  495  H1  HOH A 161      27.833  29.828  14.501  1.00  0.00           H  
-HETATM  496  H2  HOH A 161      28.135  29.074  15.779  1.00  0.00           H  
-HETATM  497  O   HOH A 162      17.323  26.185  14.238  1.00  0.00           O  
-HETATM  498  H1  HOH A 162      17.827  25.605  14.810  1.00  0.00           H  
-HETATM  499  H2  HOH A 162      16.584  26.469  14.776  1.00  0.00           H  
-HETATM  500  O   HOH A 163      24.377  27.592  13.771  1.00  0.00           O  
-HETATM  501  H1  HOH A 163      23.611  28.160  13.687  1.00  0.00           H  
-HETATM  502  H2  HOH A 163      24.558  27.299  12.878  1.00  0.00           H  
-HETATM  503  O   HOH A 164      19.355  24.328  15.133  1.00  0.00           O  
-HETATM  504  H1  HOH A 164      19.396  24.029  16.041  1.00  0.00           H  
-HETATM  505  H2  HOH A 164      20.210  24.728  14.974  1.00  0.00           H  
-HETATM  506  O   HOH A 165      21.296  22.907  13.100  1.00  0.00           O  
-HETATM  507  H1  HOH A 165      20.765  22.416  12.473  1.00  0.00           H  
-HETATM  508  H2  HOH A 165      21.965  23.335  12.566  1.00  0.00           H  
-HETATM  509  O   HOH A 166      30.194  27.374  12.864  1.00  0.00           O  
-HETATM  510  H1  HOH A 166      30.608  27.528  13.714  1.00  0.00           H  
-HETATM  511  H2  HOH A 166      29.259  27.499  13.027  1.00  0.00           H  
-HETATM  512  O   HOH A 167      21.783  19.873  13.180  1.00  0.00           O  
-HETATM  513  H1  HOH A 167      21.689  19.255  12.455  1.00  0.00           H  
-HETATM  514  H2  HOH A 167      21.203  20.600  12.953  1.00  0.00           H  
-HETATM  515  O   HOH A 168      24.549  18.430  10.213  1.00  0.00           O  
-HETATM  516  H1  HOH A 168      24.101  18.453   9.367  1.00  0.00           H  
-HETATM  517  H2  HOH A 168      23.916  18.032  10.810  1.00  0.00           H  
-HETATM  518  O   HOH A 169      24.955  27.326  10.834  1.00  0.00           O  
-HETATM  519  H1  HOH A 169      25.374  28.169  10.662  1.00  0.00           H  
-HETATM  520  H2  HOH A 169      24.036  27.463  10.605  1.00  0.00           H  
-HETATM  521  O   HOH A 170      27.292  25.057  12.218  1.00  0.00           O  
-HETATM  522  H1  HOH A 170      27.411  24.462  12.957  1.00  0.00           H  
-HETATM  523  H2  HOH A 170      28.151  25.094  11.798  1.00  0.00           H  
-HETATM  524  O   HOH A 171      29.630  25.611  10.794  1.00  0.00           O  
-HETATM  525  H1  HOH A 171      29.104  26.135  10.191  1.00  0.00           H  
-HETATM  526  H2  HOH A 171      29.973  26.244  11.425  1.00  0.00           H  
-HETATM  527  O   HOH A 172      24.058  21.600  13.475  1.00  0.00           O  
-HETATM  528  H1  HOH A 172      24.648  21.291  14.163  1.00  0.00           H  
-HETATM  529  H2  HOH A 172      23.240  21.128  13.631  1.00  0.00           H  
-HETATM  530  O   HOH A 173      28.878  21.216  13.709  1.00  0.00           O  
-HETATM  531  H1  HOH A 173      28.189  20.554  13.644  1.00  0.00           H  
-HETATM  532  H2  HOH A 173      29.598  20.770  14.154  1.00  0.00           H  
-HETATM  533  O   HOH A 174      21.661  30.525   3.172  1.00  0.00           O  
-HETATM  534  H1  HOH A 174      21.361  30.401   4.072  1.00  0.00           H  
-HETATM  535  H2  HOH A 174      21.555  29.665   2.764  1.00  0.00           H  
-HETATM  536  O   HOH A 175      17.386  25.573   4.609  1.00  0.00           O  
-HETATM  537  H1  HOH A 175      16.731  25.304   3.965  1.00  0.00           H  
-HETATM  538  H2  HOH A 175      18.224  25.463   4.159  1.00  0.00           H  
-HETATM  539  O   HOH A 176      18.424  25.958   9.149  1.00  0.00           O  
-HETATM  540  H1  HOH A 176      18.791  25.871  10.029  1.00  0.00           H  
-HETATM  541  H2  HOH A 176      17.855  25.195   9.050  1.00  0.00           H  
-HETATM  542  O   HOH A 177      17.975  22.869  13.055  1.00  0.00           O  
-HETATM  543  H1  HOH A 177      17.081  22.836  13.394  1.00  0.00           H  
-HETATM  544  H2  HOH A 177      18.515  23.068  13.820  1.00  0.00           H  
-HETATM  545  O   HOH A 178      18.479  17.144   7.403  1.00  0.00           O  
-HETATM  546  H1  HOH A 178      19.127  16.594   6.963  1.00  0.00           H  
-HETATM  547  H2  HOH A 178      18.900  17.398   8.225  1.00  0.00           H  
-HETATM  548  O   HOH A 179      18.233  17.299  10.146  1.00  0.00           O  
-HETATM  549  H1  HOH A 179      17.884  17.756  10.912  1.00  0.00           H  
-HETATM  550  H2  HOH A 179      17.901  16.405  10.228  1.00  0.00           H  
-HETATM  551  O   HOH A 180      25.745  18.491  13.668  1.00  0.00           O  
-HETATM  552  H1  HOH A 180      25.684  19.083  14.417  1.00  0.00           H  
-HETATM  553  H2  HOH A 180      26.685  18.383  13.523  1.00  0.00           H  
-HETATM  554  O   HOH A 181      28.383  18.148  13.307  1.00  0.00           O  
-HETATM  555  H1  HOH A 181      28.997  18.465  12.645  1.00  0.00           H  
-HETATM  556  H2  HOH A 181      28.928  17.662  13.927  1.00  0.00           H  
-HETATM  557  O   HOH A 182      29.123  16.711   9.634  1.00  0.00           O  
-HETATM  558  H1  HOH A 182      28.249  17.044   9.431  1.00  0.00           H  
-HETATM  559  H2  HOH A 182      29.014  16.238  10.459  1.00  0.00           H  
-HETATM  560  O   HOH A 183      30.031  18.918  11.018  1.00  0.00           O  
-HETATM  561  H1  HOH A 183      29.702  18.103  10.638  1.00  0.00           H  
-HETATM  562  H2  HOH A 183      30.979  18.875  10.895  1.00  0.00           H  
-HETATM  563  O   HOH A 184      26.871  17.628   8.573  1.00  0.00           O  
-HETATM  564  H1  HOH A 184      26.088  18.102   8.853  1.00  0.00           H  
-HETATM  565  H2  HOH A 184      26.577  16.723   8.465  1.00  0.00           H  
-HETATM  566  O   HOH A 185      24.756  20.046   4.085  1.00  0.00           O  
-HETATM  567  H1  HOH A 185      23.944  19.672   3.745  1.00  0.00           H  
-HETATM  568  H2  HOH A 185      25.260  19.291   4.387  1.00  0.00           H  
-HETATM  569  O   HOH A 186      29.259  16.711   5.323  1.00  0.00           O  
-HETATM  570  H1  HOH A 186      29.862  17.283   5.798  1.00  0.00           H  
-HETATM  571  H2  HOH A 186      28.518  17.275   5.101  1.00  0.00           H  
-HETATM  572  O   HOH A 187      22.781  18.196   2.689  1.00  0.00           O  
-HETATM  573  H1  HOH A 187      22.151  17.495   2.856  1.00  0.00           H  
-HETATM  574  H2  HOH A 187      22.242  18.957   2.473  1.00  0.00           H  
-HETATM  575  O   HOH A 188      22.907  17.475  15.125  1.00  0.00           O  
-HETATM  576  H1  HOH A 188      22.625  17.978  14.361  1.00  0.00           H  
-HETATM  577  H2  HOH A 188      23.289  16.677  14.759  1.00  0.00           H  
-HETATM  578  O   HOH A 189      29.508  16.890  15.703  1.00  0.00           O  
-HETATM  579  H1  HOH A 189      29.395  17.210  16.598  1.00  0.00           H  
-HETATM  580  H2  HOH A 189      30.325  17.291  15.406  1.00  0.00           H  
-HETATM  581  O   HOH A 190      28.414   6.135  23.615  1.00  0.00           O  
-HETATM  582  H1  HOH A 190      28.334   5.221  23.344  1.00  0.00           H  
-HETATM  583  H2  HOH A 190      28.001   6.632  22.909  1.00  0.00           H  
-HETATM  584  O   HOH A 191      26.546   7.913  25.496  1.00  0.00           O  
-HETATM  585  H1  HOH A 191      25.770   7.433  25.786  1.00  0.00           H  
-HETATM  586  H2  HOH A 191      27.197   7.234  25.321  1.00  0.00           H  
-HETATM  587  O   HOH A 192      20.563   8.225  26.373  1.00  0.00           O  
-HETATM  588  H1  HOH A 192      19.731   7.970  26.773  1.00  0.00           H  
-HETATM  589  H2  HOH A 192      21.171   8.296  27.109  1.00  0.00           H  
-HETATM  590  O   HOH A 193      20.543  12.259  26.569  1.00  0.00           O  
-HETATM  591  H1  HOH A 193      20.845  11.369  26.390  1.00  0.00           H  
-HETATM  592  H2  HOH A 193      21.287  12.816  26.341  1.00  0.00           H  
-HETATM  593  O   HOH A 194      18.972   3.185  20.158  1.00  0.00           O  
-HETATM  594  H1  HOH A 194      18.083   3.527  20.056  1.00  0.00           H  
-HETATM  595  H2  HOH A 194      19.256   2.985  19.266  1.00  0.00           H  
-HETATM  596  O   HOH A 195      16.935   5.786  26.042  1.00  0.00           O  
-HETATM  597  H1  HOH A 195      17.507   5.018  26.042  1.00  0.00           H  
-HETATM  598  H2  HOH A 195      16.935   6.085  25.132  1.00  0.00           H  
-HETATM  599  O   HOH A 196      26.793  14.605  23.896  1.00  0.00           O  
-HETATM  600  H1  HOH A 196      26.174  15.061  23.326  1.00  0.00           H  
-HETATM  601  H2  HOH A 196      27.648  14.760  23.495  1.00  0.00           H  
-HETATM  602  O   HOH A 197      25.987  10.589  25.503  1.00  0.00           O  
-HETATM  603  H1  HOH A 197      25.918   9.648  25.342  1.00  0.00           H  
-HETATM  604  H2  HOH A 197      26.749  10.679  26.075  1.00  0.00           H  
-HETATM  605  O   HOH A 198      27.017   3.396  25.730  1.00  0.00           O  
-HETATM  606  H1  HOH A 198      27.394   2.523  25.617  1.00  0.00           H  
-HETATM  607  H2  HOH A 198      26.919   3.732  24.839  1.00  0.00           H  
-HETATM  608  O   HOH A 199      21.148   1.768  21.191  1.00  0.00           O  
-HETATM  609  H1  HOH A 199      21.255   2.669  21.498  1.00  0.00           H  
-HETATM  610  H2  HOH A 199      20.237   1.720  20.901  1.00  0.00           H  
-HETATM  611  O   HOH A 200      18.796   3.690  26.437  1.00  0.00           O  
-HETATM  612  H1  HOH A 200      19.477   3.954  27.055  1.00  0.00           H  
-HETATM  613  H2  HOH A 200      18.481   2.850  26.771  1.00  0.00           H  
-HETATM  614  O   HOH A 201      22.989   4.737  25.524  1.00  0.00           O  
-HETATM  615  H1  HOH A 201      23.496   5.235  26.165  1.00  0.00           H  
-HETATM  616  H2  HOH A 201      23.520   3.960  25.348  1.00  0.00           H  
-HETATM  617  O   HOH A 202      27.659   9.489  21.289  1.00  0.00           O  
-HETATM  618  H1  HOH A 202      27.041   9.954  20.726  1.00  0.00           H  
-HETATM  619  H2  HOH A 202      28.172  10.181  21.706  1.00  0.00           H  
-HETATM  620  O   HOH A 203      22.523   9.016  27.968  1.00  0.00           O  
-HETATM  621  H1  HOH A 203      22.189   9.643  28.610  1.00  0.00           H  
-HETATM  622  H2  HOH A 203      22.699   9.542  27.188  1.00  0.00           H  
-HETATM  623  O   HOH A 204      21.734  10.984  29.783  1.00  0.00           O  
-HETATM  624  H1  HOH A 204      22.352  11.659  29.501  1.00  0.00           H  
-HETATM  625  H2  HOH A 204      20.874  11.393  29.691  1.00  0.00           H  
-HETATM  626  O   HOH A 205      30.188  14.293  26.413  1.00  0.00           O  
-HETATM  627  H1  HOH A 205      30.201  13.889  25.545  1.00  0.00           H  
-HETATM  628  H2  HOH A 205      29.636  15.067  26.309  1.00  0.00           H  
-HETATM  629  O   HOH A 206      29.587   9.196  27.741  1.00  0.00           O  
-HETATM  630  H1  HOH A 206      30.003   8.982  26.906  1.00  0.00           H  
-HETATM  631  H2  HOH A 206      30.311   9.453  28.312  1.00  0.00           H  
-HETATM  632  O   HOH A 207      27.025   6.641  20.858  1.00  0.00           O  
-HETATM  633  H1  HOH A 207      26.098   6.575  21.087  1.00  0.00           H  
-HETATM  634  H2  HOH A 207      27.177   7.579  20.743  1.00  0.00           H  
-HETATM  635  O   HOH A 208      27.012   2.913  17.855  1.00  0.00           O  
-HETATM  636  H1  HOH A 208      26.072   3.074  17.940  1.00  0.00           H  
-HETATM  637  H2  HOH A 208      27.330   3.631  17.308  1.00  0.00           H  
-HETATM  638  O   HOH A 209      31.054   8.203  21.361  1.00  0.00           O  
-HETATM  639  H1  HOH A 209      30.436   7.865  20.714  1.00  0.00           H  
-HETATM  640  H2  HOH A 209      31.037   7.559  22.069  1.00  0.00           H  
-HETATM  641  O   HOH A 210      30.497   4.381  28.778  1.00  0.00           O  
-HETATM  642  H1  HOH A 210      30.084   5.207  29.032  1.00  0.00           H  
-HETATM  643  H2  HOH A 210      29.765   3.796  28.586  1.00  0.00           H  
-HETATM  644  O   HOH A 211      22.630   7.167  23.640  1.00  0.00           O  
-HETATM  645  H1  HOH A 211      22.226   6.455  23.144  1.00  0.00           H  
-HETATM  646  H2  HOH A 211      22.717   6.823  24.529  1.00  0.00           H  
-HETATM  647  O   HOH A 212      23.098  10.854  25.804  1.00  0.00           O  
-HETATM  648  H1  HOH A 212      22.801  10.249  25.125  1.00  0.00           H  
-HETATM  649  H2  HOH A 212      24.048  10.892  25.693  1.00  0.00           H  
-HETATM  650  O   HOH A 213      21.343   3.942  27.420  1.00  0.00           O  
-HETATM  651  H1  HOH A 213      21.895   4.051  26.645  1.00  0.00           H  
-HETATM  652  H2  HOH A 213      21.858   4.315  28.135  1.00  0.00           H  
-HETATM  653  O   HOH A 214      29.231   7.442  18.369  1.00  0.00           O  
-HETATM  654  H1  HOH A 214      29.670   6.604  18.222  1.00  0.00           H  
-HETATM  655  H2  HOH A 214      29.944   8.075  18.455  1.00  0.00           H  
-HETATM  656  O   HOH A 215      27.340  12.381  22.337  1.00  0.00           O  
-HETATM  657  H1  HOH A 215      27.780  13.124  21.922  1.00  0.00           H  
-HETATM  658  H2  HOH A 215      27.279  12.624  23.261  1.00  0.00           H  
-HETATM  659  O   HOH A 216      19.331   6.062  21.140  1.00  0.00           O  
-HETATM  660  H1  HOH A 216      19.211   6.788  20.529  1.00  0.00           H  
-HETATM  661  H2  HOH A 216      19.021   5.292  20.663  1.00  0.00           H  
-HETATM  662  O   HOH A 217      16.969   9.233  26.947  1.00  0.00           O  
-HETATM  663  H1  HOH A 217      17.047   9.368  26.003  1.00  0.00           H  
-HETATM  664  H2  HOH A 217      17.583   8.525  27.140  1.00  0.00           H  
-HETATM  665  O   HOH A 218      18.214  10.933  23.358  1.00  0.00           O  
-HETATM  666  H1  HOH A 218      17.807  11.075  22.503  1.00  0.00           H  
-HETATM  667  H2  HOH A 218      19.105  10.649  23.155  1.00  0.00           H  
-HETATM  668  O   HOH A 219      30.007  15.368  19.693  1.00  0.00           O  
-HETATM  669  H1  HOH A 219      29.848  15.078  20.591  1.00  0.00           H  
-HETATM  670  H2  HOH A 219      29.842  14.592  19.158  1.00  0.00           H  
-HETATM  671  O   HOH A 220      22.486  15.148  21.470  1.00  0.00           O  
-HETATM  672  H1  HOH A 220      22.310  14.232  21.257  1.00  0.00           H  
-HETATM  673  H2  HOH A 220      21.632  15.507  21.710  1.00  0.00           H  
-HETATM  674  O   HOH A 221      29.710  12.877  18.253  1.00  0.00           O  
-HETATM  675  H1  HOH A 221      29.017  12.875  17.593  1.00  0.00           H  
-HETATM  676  H2  HOH A 221      30.452  12.453  17.822  1.00  0.00           H  
-HETATM  677  O   HOH A 222      29.275  14.503  22.328  1.00  0.00           O  
-HETATM  678  H1  HOH A 222      29.731  13.722  22.642  1.00  0.00           H  
-HETATM  679  H2  HOH A 222      29.614  15.214  22.872  1.00  0.00           H  
-HETATM  680  O   HOH A 223      17.025  10.275  29.487  1.00  0.00           O  
-HETATM  681  H1  HOH A 223      17.188   9.805  28.669  1.00  0.00           H  
-HETATM  682  H2  HOH A 223      17.490   9.767  30.152  1.00  0.00           H  
-HETATM  683  O   HOH A 224      21.589   4.529  22.251  1.00  0.00           O  
-HETATM  684  H1  HOH A 224      21.363   4.312  23.156  1.00  0.00           H  
-HETATM  685  H2  HOH A 224      20.808   4.962  21.906  1.00  0.00           H  
-HETATM  686  O   HOH A 225      28.818   4.535  20.850  1.00  0.00           O  
-HETATM  687  H1  HOH A 225      28.219   5.259  20.666  1.00  0.00           H  
-HETATM  688  H2  HOH A 225      29.366   4.473  20.068  1.00  0.00           H  
-HETATM  689  O   HOH A 226      27.425   3.171  22.880  1.00  0.00           O  
-HETATM  690  H1  HOH A 226      27.818   3.489  22.067  1.00  0.00           H  
-HETATM  691  H2  HOH A 226      27.787   2.293  22.995  1.00  0.00           H  
-HETATM  692  O   HOH A 227      16.648   3.704  16.314  1.00  0.00           O  
-HETATM  693  H1  HOH A 227      16.566   4.647  16.455  1.00  0.00           H  
-HETATM  694  H2  HOH A 227      16.297   3.561  15.435  1.00  0.00           H  
-HETATM  695  O   HOH A 228      28.010   5.762  26.975  1.00  0.00           O  
-HETATM  696  H1  HOH A 228      27.278   6.271  27.324  1.00  0.00           H  
-HETATM  697  H2  HOH A 228      27.613   4.945  26.674  1.00  0.00           H  
-HETATM  698  O   HOH A 229      24.448   2.437  25.381  1.00  0.00           O  
-HETATM  699  H1  HOH A 229      24.452   1.996  24.531  1.00  0.00           H  
-HETATM  700  H2  HOH A 229      25.343   2.759  25.488  1.00  0.00           H  
-HETATM  701  O   HOH A 230      20.298   2.320  24.340  1.00  0.00           O  
-HETATM  702  H1  HOH A 230      19.958   2.798  25.097  1.00  0.00           H  
-HETATM  703  H2  HOH A 230      19.536   1.867  23.980  1.00  0.00           H  
-HETATM  704  O   HOH A 231      24.510   3.439  18.371  1.00  0.00           O  
-HETATM  705  H1  HOH A 231      24.631   3.397  19.320  1.00  0.00           H  
-HETATM  706  H2  HOH A 231      24.125   4.301  18.216  1.00  0.00           H  
-HETATM  707  O   HOH A 232      23.522   5.749  17.770  1.00  0.00           O  
-HETATM  708  H1  HOH A 232      22.954   5.301  17.143  1.00  0.00           H  
-HETATM  709  H2  HOH A 232      24.231   6.108  17.236  1.00  0.00           H  
-HETATM  710  O   HOH A 233      24.749   6.498  27.127  1.00  0.00           O  
-HETATM  711  H1  HOH A 233      25.116   6.023  27.873  1.00  0.00           H  
-HETATM  712  H2  HOH A 233      24.559   7.372  27.468  1.00  0.00           H  
-HETATM  713  O   HOH A 234      22.539   5.538  29.446  1.00  0.00           O  
-HETATM  714  H1  HOH A 234      22.235   6.418  29.671  1.00  0.00           H  
-HETATM  715  H2  HOH A 234      23.493   5.598  29.481  1.00  0.00           H  
-HETATM  716  O   HOH A 235      21.067   9.745  20.042  1.00  0.00           O  
-HETATM  717  H1  HOH A 235      20.293   9.204  19.882  1.00  0.00           H  
-HETATM  718  H2  HOH A 235      21.796   9.225  19.704  1.00  0.00           H  
-HETATM  719  O   HOH A 236      30.002   4.507  18.274  1.00  0.00           O  
-HETATM  720  H1  HOH A 236      30.890   4.819  18.099  1.00  0.00           H  
-HETATM  721  H2  HOH A 236      29.972   3.634  17.882  1.00  0.00           H  
-HETATM  722  O   HOH A 237      21.111   9.413  23.680  1.00  0.00           O  
-HETATM  723  H1  HOH A 237      21.629   8.609  23.626  1.00  0.00           H  
-HETATM  724  H2  HOH A 237      20.659   9.351  24.522  1.00  0.00           H  
-HETATM  725  O   HOH A 238      25.998  10.679  18.953  1.00  0.00           O  
-HETATM  726  H1  HOH A 238      26.339  11.423  18.457  1.00  0.00           H  
-HETATM  727  H2  HOH A 238      25.169  10.992  19.315  1.00  0.00           H  
-HETATM  728  O   HOH A 239      28.880  10.001  24.318  1.00  0.00           O  
-HETATM  729  H1  HOH A 239      29.233   9.404  23.658  1.00  0.00           H  
-HETATM  730  H2  HOH A 239      27.997   9.675  24.488  1.00  0.00           H  
-HETATM  731  O   HOH A 240      24.967  10.761  21.725  1.00  0.00           O  
-HETATM  732  H1  HOH A 240      25.654  11.308  22.105  1.00  0.00           H  
-HETATM  733  H2  HOH A 240      24.180  11.305  21.760  1.00  0.00           H  
-HETATM  734  O   HOH A 241      17.106   6.378  17.216  1.00  0.00           O  
-HETATM  735  H1  HOH A 241      17.975   6.660  17.500  1.00  0.00           H  
-HETATM  736  H2  HOH A 241      16.615   7.191  17.101  1.00  0.00           H  
-HETATM  737  O   HOH A 242      24.269   7.765  21.337  1.00  0.00           O  
-HETATM  738  H1  HOH A 242      24.726   8.576  21.563  1.00  0.00           H  
-HETATM  739  H2  HOH A 242      23.918   7.447  22.169  1.00  0.00           H  
-HETATM  740  O   HOH A 243      26.573  13.276  28.566  1.00  0.00           O  
-HETATM  741  H1  HOH A 243      27.217  13.482  29.244  1.00  0.00           H  
-HETATM  742  H2  HOH A 243      26.936  12.515  28.113  1.00  0.00           H  
-HETATM  743  O   HOH A 244      27.846  11.279  27.284  1.00  0.00           O  
-HETATM  744  H1  HOH A 244      28.488  10.578  27.397  1.00  0.00           H  
-HETATM  745  H2  HOH A 244      28.371  12.059  27.104  1.00  0.00           H  
-HETATM  746  O   HOH A 245      23.490  12.974  18.600  1.00  0.00           O  
-HETATM  747  H1  HOH A 245      23.481  13.707  17.984  1.00  0.00           H  
-HETATM  748  H2  HOH A 245      22.570  12.727  18.692  1.00  0.00           H  
-HETATM  749  O   HOH A 246      19.091   8.195  19.344  1.00  0.00           O  
-HETATM  750  H1  HOH A 246      18.483   8.935  19.354  1.00  0.00           H  
-HETATM  751  H2  HOH A 246      19.566   8.285  18.518  1.00  0.00           H  
-HETATM  752  O   HOH A 247      28.664   2.360  29.020  1.00  0.00           O  
-HETATM  753  H1  HOH A 247      29.032   1.540  29.348  1.00  0.00           H  
-HETATM  754  H2  HOH A 247      27.804   2.420  29.436  1.00  0.00           H  
-HETATM  755  O   HOH A 248      26.476  13.037  17.262  1.00  0.00           O  
-HETATM  756  H1  HOH A 248      26.577  12.833  16.333  1.00  0.00           H  
-HETATM  757  H2  HOH A 248      25.576  12.782  17.467  1.00  0.00           H  
-HETATM  758  O   HOH A 249      23.999   3.595  21.245  1.00  0.00           O  
-HETATM  759  H1  HOH A 249      23.290   4.063  21.686  1.00  0.00           H  
-HETATM  760  H2  HOH A 249      24.283   2.937  21.879  1.00  0.00           H  
-HETATM  761  O   HOH A 250      25.624   5.014  29.244  1.00  0.00           O  
-HETATM  762  H1  HOH A 250      26.123   5.489  29.909  1.00  0.00           H  
-HETATM  763  H2  HOH A 250      25.766   4.091  29.451  1.00  0.00           H  
-HETATM  764  O   HOH A 251      25.118  15.555  21.957  1.00  0.00           O  
-HETATM  765  H1  HOH A 251      25.372  15.517  21.035  1.00  0.00           H  
-HETATM  766  H2  HOH A 251      24.169  15.429  21.950  1.00  0.00           H  
-HETATM  767  O   HOH A 252      22.202   1.903  18.620  1.00  0.00           O  
-HETATM  768  H1  HOH A 252      23.051   2.340  18.554  1.00  0.00           H  
-HETATM  769  H2  HOH A 252      21.835   2.215  19.447  1.00  0.00           H  
-HETATM  770  O   HOH A 253      21.101   8.156  17.093  1.00  0.00           O  
-HETATM  771  H1  HOH A 253      21.867   8.044  17.656  1.00  0.00           H  
-HETATM  772  H2  HOH A 253      21.179   7.460  16.441  1.00  0.00           H  
-HETATM  773  O   HOH A 254      19.796   5.589  17.777  1.00  0.00           O  
-HETATM  774  H1  HOH A 254      19.876   4.642  17.888  1.00  0.00           H  
-HETATM  775  H2  HOH A 254      20.688   5.920  17.883  1.00  0.00           H  
-HETATM  776  O   HOH A 255      20.597  15.738  24.880  1.00  0.00           O  
-HETATM  777  H1  HOH A 255      21.334  15.190  25.151  1.00  0.00           H  
-HETATM  778  H2  HOH A 255      20.981  16.604  24.741  1.00  0.00           H  
-HETATM  779  O   HOH A 256      17.482  11.806  20.754  1.00  0.00           O  
-HETATM  780  H1  HOH A 256      16.556  12.048  20.745  1.00  0.00           H  
-HETATM  781  H2  HOH A 256      17.947  12.633  20.633  1.00  0.00           H  
-HETATM  782  O   HOH A 257      23.708  14.911  16.703  1.00  0.00           O  
-HETATM  783  H1  HOH A 257      24.500  15.200  16.251  1.00  0.00           H  
-HETATM  784  H2  HOH A 257      23.188  14.481  16.024  1.00  0.00           H  
-HETATM  785  O   HOH A 258      24.225  10.132  16.567  1.00  0.00           O  
-HETATM  786  H1  HOH A 258      24.120   9.517  17.293  1.00  0.00           H  
-HETATM  787  H2  HOH A 258      24.058   9.608  15.783  1.00  0.00           H  
-HETATM  788  O   HOH A 259      27.466   9.194  17.171  1.00  0.00           O  
-HETATM  789  H1  HOH A 259      26.917   9.641  17.815  1.00  0.00           H  
-HETATM  790  H2  HOH A 259      28.087   8.689  17.695  1.00  0.00           H  
-HETATM  791  O   HOH A 260      23.133   8.153  19.068  1.00  0.00           O  
-HETATM  792  H1  HOH A 260      23.555   7.987  19.911  1.00  0.00           H  
-HETATM  793  H2  HOH A 260      23.258   7.343  18.573  1.00  0.00           H  
-HETATM  794  O   HOH A 261      25.646   7.177  16.315  1.00  0.00           O  
-HETATM  795  H1  HOH A 261      26.166   6.462  15.949  1.00  0.00           H  
-HETATM  796  H2  HOH A 261      26.293   7.815  16.615  1.00  0.00           H  
-HETATM  797  O   HOH A 262      24.955   8.551  29.608  1.00  0.00           O  
-HETATM  798  H1  HOH A 262      25.374   9.395  29.436  1.00  0.00           H  
-HETATM  799  H2  HOH A 262      24.036   8.689  29.379  1.00  0.00           H  
-HETATM  800  O   HOH A 263      29.630   6.837  29.568  1.00  0.00           O  
-HETATM  801  H1  HOH A 263      29.104   7.361  28.965  1.00  0.00           H  
-HETATM  802  H2  HOH A 263      29.973   7.470  30.199  1.00  0.00           H  
-HETATM  803  O   HOH A 264      22.029   4.226  16.013  1.00  0.00           O  
-HETATM  804  H1  HOH A 264      21.828   3.363  16.375  1.00  0.00           H  
-HETATM  805  H2  HOH A 264      21.858   4.139  15.076  1.00  0.00           H  
-HETATM  806  O   HOH A 265      26.211  15.258  18.605  1.00  0.00           O  
-HETATM  807  H1  HOH A 265      27.106  15.596  18.627  1.00  0.00           H  
-HETATM  808  H2  HOH A 265      26.242  14.536  17.978  1.00  0.00           H  
-HETATM  809  O   HOH A 266      19.850  10.630  16.834  1.00  0.00           O  
-HETATM  810  H1  HOH A 266      20.288  11.173  17.490  1.00  0.00           H  
-HETATM  811  H2  HOH A 266      20.335   9.805  16.844  1.00  0.00           H  
-HETATM  812  O   HOH A 267      17.065  13.419  24.286  1.00  0.00           O  
-HETATM  813  H1  HOH A 267      17.395  12.551  24.054  1.00  0.00           H  
-HETATM  814  H2  HOH A 267      17.494  13.625  25.117  1.00  0.00           H  
-HETATM  815  O   HOH A 268      21.661  11.750  21.946  1.00  0.00           O  
-HETATM  816  H1  HOH A 268      21.361  11.627  22.847  1.00  0.00           H  
-HETATM  817  H2  HOH A 268      21.555  10.891  21.538  1.00  0.00           H  
-HETATM  818  O   HOH A 269      17.554  14.286  27.024  1.00  0.00           O  
-HETATM  819  H1  HOH A 269      17.117  14.467  27.857  1.00  0.00           H  
-HETATM  820  H2  HOH A 269      18.122  15.044  26.883  1.00  0.00           H  
-HETATM  821  O   HOH A 270      17.386   6.798  23.383  1.00  0.00           O  
-HETATM  822  H1  HOH A 270      16.731   6.530  22.739  1.00  0.00           H  
-HETATM  823  H2  HOH A 270      18.224   6.689  22.933  1.00  0.00           H  
-HETATM  824  O   HOH A 271      18.424   7.184  27.924  1.00  0.00           O  
-HETATM  825  H1  HOH A 271      18.791   7.096  28.803  1.00  0.00           H  
-HETATM  826  H2  HOH A 271      17.855   6.420  27.824  1.00  0.00           H  
-HETATM  827  O   HOH A 272      16.600   4.008  19.326  1.00  0.00           O  
-HETATM  828  H1  HOH A 272      15.697   4.271  19.151  1.00  0.00           H  
-HETATM  829  H2  HOH A 272      17.084   4.279  18.546  1.00  0.00           H  
-HETATM  830  O   HOH A 273      19.143   3.065  17.235  1.00  0.00           O  
-HETATM  831  H1  HOH A 273      19.852   2.643  16.750  1.00  0.00           H  
-HETATM  832  H2  HOH A 273      18.427   3.132  16.604  1.00  0.00           H  
-HETATM  833  O   HOH A 274      23.540  13.253  28.687  1.00  0.00           O  
-HETATM  834  H1  HOH A 274      23.299  13.520  27.800  1.00  0.00           H  
-HETATM  835  H2  HOH A 274      24.480  13.424  28.742  1.00  0.00           H  
-HETATM  836  O   HOH A 275      19.309  12.009  29.156  1.00  0.00           O  
-HETATM  837  H1  HOH A 275      18.583  11.390  29.089  1.00  0.00           H  
-HETATM  838  H2  HOH A 275      19.370  12.403  28.286  1.00  0.00           H  
-HETATM  839  O   HOH A 276      22.914  14.224  25.941  1.00  0.00           O  
-HETATM  840  H1  HOH A 276      23.430  13.612  25.416  1.00  0.00           H  
-HETATM  841  H2  HOH A 276      23.563  14.726  26.432  1.00  0.00           H  
-HETATM  842  O   HOH A 277      25.653  15.114  26.768  1.00  0.00           O  
-HETATM  843  H1  HOH A 277      25.941  14.860  25.891  1.00  0.00           H  
-HETATM  844  H2  HOH A 277      26.166  14.562  27.359  1.00  0.00           H  
-HETATM  845  O   HOH A 278      17.592  15.326  22.366  1.00  0.00           O  
-HETATM  846  H1  HOH A 278      17.424  14.694  23.064  1.00  0.00           H  
-HETATM  847  H2  HOH A 278      16.726  15.532  22.015  1.00  0.00           H  
-HETATM  848  O   HOH A 279      19.198  14.020  19.811  1.00  0.00           O  
-HETATM  849  H1  HOH A 279      18.673  14.401  19.107  1.00  0.00           H  
-HETATM  850  H2  HOH A 279      19.123  14.645  20.532  1.00  0.00           H  
-HETATM  851  O   HOH A 280      21.798  15.968  18.686  1.00  0.00           O  
-HETATM  852  H1  HOH A 280      22.530  15.684  18.138  1.00  0.00           H  
-HETATM  853  H2  HOH A 280      22.057  15.729  19.576  1.00  0.00           H  
-HETATM  854  O   HOH A 281      20.959  12.085  18.690  1.00  0.00           O  
-HETATM  855  H1  HOH A 281      20.330  12.553  19.239  1.00  0.00           H  
-HETATM  856  H2  HOH A 281      21.074  11.239  19.125  1.00  0.00           H  
-HETATM  857  O   HOH A 282      28.414   6.135   4.841  1.00  0.00           O  
-HETATM  858  H1  HOH A 282      28.334   5.221   4.570  1.00  0.00           H  
-HETATM  859  H2  HOH A 282      28.001   6.632   4.135  1.00  0.00           H  
-HETATM  860  O   HOH A 283      26.546   7.913   6.721  1.00  0.00           O  
-HETATM  861  H1  HOH A 283      25.770   7.433   7.011  1.00  0.00           H  
-HETATM  862  H2  HOH A 283      27.197   7.234   6.547  1.00  0.00           H  
-HETATM  863  O   HOH A 284      20.563   8.225   7.599  1.00  0.00           O  
-HETATM  864  H1  HOH A 284      19.731   7.970   7.999  1.00  0.00           H  
-HETATM  865  H2  HOH A 284      21.171   8.296   8.335  1.00  0.00           H  
-HETATM  866  O   HOH A 285      20.543  12.259   7.795  1.00  0.00           O  
-HETATM  867  H1  HOH A 285      20.845  11.369   7.616  1.00  0.00           H  
-HETATM  868  H2  HOH A 285      21.287  12.816   7.567  1.00  0.00           H  
-HETATM  869  O   HOH A 286      16.935   5.786   7.267  1.00  0.00           O  
-HETATM  870  H1  HOH A 286      17.507   5.018   7.268  1.00  0.00           H  
-HETATM  871  H2  HOH A 286      16.935   6.085   6.358  1.00  0.00           H  
-HETATM  872  O   HOH A 287      26.793  14.605   5.122  1.00  0.00           O  
-HETATM  873  H1  HOH A 287      26.174  15.061   4.551  1.00  0.00           H  
-HETATM  874  H2  HOH A 287      27.648  14.760   4.721  1.00  0.00           H  
-HETATM  875  O   HOH A 288      25.987  10.589   6.728  1.00  0.00           O  
-HETATM  876  H1  HOH A 288      25.918   9.648   6.567  1.00  0.00           H  
-HETATM  877  H2  HOH A 288      26.749  10.679   7.301  1.00  0.00           H  
-HETATM  878  O   HOH A 289      27.017   3.396   6.955  1.00  0.00           O  
-HETATM  879  H1  HOH A 289      27.394   2.523   6.843  1.00  0.00           H  
-HETATM  880  H2  HOH A 289      26.919   3.732   6.064  1.00  0.00           H  
-HETATM  881  O   HOH A 290      21.148   1.768   2.417  1.00  0.00           O  
-HETATM  882  H1  HOH A 290      21.255   2.669   2.724  1.00  0.00           H  
-HETATM  883  H2  HOH A 290      20.237   1.720   2.127  1.00  0.00           H  
-HETATM  884  O   HOH A 291      18.796   3.690   7.662  1.00  0.00           O  
-HETATM  885  H1  HOH A 291      19.477   3.954   8.281  1.00  0.00           H  
-HETATM  886  H2  HOH A 291      18.481   2.850   7.996  1.00  0.00           H  
-HETATM  887  O   HOH A 292      22.989   4.737   6.750  1.00  0.00           O  
-HETATM  888  H1  HOH A 292      23.496   5.235   7.390  1.00  0.00           H  
-HETATM  889  H2  HOH A 292      23.520   3.960   6.574  1.00  0.00           H  
-HETATM  890  O   HOH A 293      27.659   9.489   2.515  1.00  0.00           O  
-HETATM  891  H1  HOH A 293      27.041   9.954   1.951  1.00  0.00           H  
-HETATM  892  H2  HOH A 293      28.172  10.181   2.932  1.00  0.00           H  
-HETATM  893  O   HOH A 294      22.523   9.016   9.193  1.00  0.00           O  
-HETATM  894  H1  HOH A 294      22.189   9.643   9.835  1.00  0.00           H  
-HETATM  895  H2  HOH A 294      22.699   9.542   8.414  1.00  0.00           H  
-HETATM  896  O   HOH A 295      21.734  10.984  11.008  1.00  0.00           O  
-HETATM  897  H1  HOH A 295      22.352  11.659  10.727  1.00  0.00           H  
-HETATM  898  H2  HOH A 295      20.874  11.393  10.917  1.00  0.00           H  
-HETATM  899  O   HOH A 296      30.188  14.293   7.638  1.00  0.00           O  
-HETATM  900  H1  HOH A 296      30.201  13.889   6.770  1.00  0.00           H  
-HETATM  901  H2  HOH A 296      29.636  15.067   7.534  1.00  0.00           H  
-HETATM  902  O   HOH A 297      29.587   9.196   8.967  1.00  0.00           O  
-HETATM  903  H1  HOH A 297      30.003   8.982   8.132  1.00  0.00           H  
-HETATM  904  H2  HOH A 297      30.311   9.453   9.537  1.00  0.00           H  
-HETATM  905  O   HOH A 298      27.025   6.641   2.084  1.00  0.00           O  
-HETATM  906  H1  HOH A 298      26.098   6.575   2.312  1.00  0.00           H  
-HETATM  907  H2  HOH A 298      27.177   7.579   1.969  1.00  0.00           H  
-HETATM  908  O   HOH A 299      31.054   8.203   2.587  1.00  0.00           O  
-HETATM  909  H1  HOH A 299      30.436   7.865   1.940  1.00  0.00           H  
-HETATM  910  H2  HOH A 299      31.037   7.559   3.295  1.00  0.00           H  
-HETATM  911  O   HOH A 300      30.497   4.381  10.004  1.00  0.00           O  
-HETATM  912  H1  HOH A 300      30.084   5.207  10.258  1.00  0.00           H  
-HETATM  913  H2  HOH A 300      29.765   3.796   9.811  1.00  0.00           H  
-HETATM  914  O   HOH A 301      22.630   7.167   4.865  1.00  0.00           O  
-HETATM  915  H1  HOH A 301      22.226   6.455   4.370  1.00  0.00           H  
-HETATM  916  H2  HOH A 301      22.717   6.823   5.754  1.00  0.00           H  
-HETATM  917  O   HOH A 302      23.098  10.854   7.029  1.00  0.00           O  
-HETATM  918  H1  HOH A 302      22.801  10.249   6.350  1.00  0.00           H  
-HETATM  919  H2  HOH A 302      24.048  10.892   6.918  1.00  0.00           H  
-HETATM  920  O   HOH A 303      21.343   3.942   8.645  1.00  0.00           O  
-HETATM  921  H1  HOH A 303      21.895   4.051   7.871  1.00  0.00           H  
-HETATM  922  H2  HOH A 303      21.858   4.315   9.361  1.00  0.00           H  
-HETATM  923  O   HOH A 304      22.190  10.592  13.680  1.00  0.00           O  
-HETATM  924  H1  HOH A 304      21.293  10.816  13.928  1.00  0.00           H  
-HETATM  925  H2  HOH A 304      22.216  10.716  12.731  1.00  0.00           H  
-HETATM  926  O   HOH A 305      21.017   7.464  12.256  1.00  0.00           O  
-HETATM  927  H1  HOH A 305      20.878   8.336  12.625  1.00  0.00           H  
-HETATM  928  H2  HOH A 305      20.136   7.121  12.111  1.00  0.00           H  
-HETATM  929  O   HOH A 306      27.340  12.381   3.562  1.00  0.00           O  
-HETATM  930  H1  HOH A 306      27.780  13.124   3.148  1.00  0.00           H  
-HETATM  931  H2  HOH A 306      27.279  12.624   4.486  1.00  0.00           H  
-HETATM  932  O   HOH A 307      22.815  13.406  14.464  1.00  0.00           O  
-HETATM  933  H1  HOH A 307      22.787  13.810  13.597  1.00  0.00           H  
-HETATM  934  H2  HOH A 307      22.652  12.477  14.302  1.00  0.00           H  
-HETATM  935  O   HOH A 308      19.331   6.062   2.366  1.00  0.00           O  
-HETATM  936  H1  HOH A 308      19.211   6.788   1.754  1.00  0.00           H  
-HETATM  937  H2  HOH A 308      19.021   5.292   1.889  1.00  0.00           H  
-HETATM  938  O   HOH A 309      16.969   9.233   8.173  1.00  0.00           O  
-HETATM  939  H1  HOH A 309      17.047   9.368   7.229  1.00  0.00           H  
-HETATM  940  H2  HOH A 309      17.583   8.525   8.366  1.00  0.00           H  
-HETATM  941  O   HOH A 310      18.214  10.933   4.584  1.00  0.00           O  
-HETATM  942  H1  HOH A 310      17.807  11.075   3.729  1.00  0.00           H  
-HETATM  943  H2  HOH A 310      19.105  10.649   4.381  1.00  0.00           H  
-HETATM  944  O   HOH A 311      28.032  15.083  11.490  1.00  0.00           O  
-HETATM  945  H1  HOH A 311      28.546  14.993  12.293  1.00  0.00           H  
-HETATM  946  H2  HOH A 311      27.189  15.429  11.783  1.00  0.00           H  
-HETATM  947  O   HOH A 312      22.486  15.148   2.696  1.00  0.00           O  
-HETATM  948  H1  HOH A 312      22.310  14.232   2.483  1.00  0.00           H  
-HETATM  949  H2  HOH A 312      21.632  15.507   2.936  1.00  0.00           H  
-HETATM  950  O   HOH A 313      29.275  14.503   3.553  1.00  0.00           O  
-HETATM  951  H1  HOH A 313      29.731  13.722   3.867  1.00  0.00           H  
-HETATM  952  H2  HOH A 313      29.614  15.214   4.098  1.00  0.00           H  
-HETATM  953  O   HOH A 314      17.025  10.275  10.712  1.00  0.00           O  
-HETATM  954  H1  HOH A 314      17.188   9.805   9.894  1.00  0.00           H  
-HETATM  955  H2  HOH A 314      17.490   9.767  11.377  1.00  0.00           H  
-HETATM  956  O   HOH A 315      31.085   3.493  12.482  1.00  0.00           O  
-HETATM  957  H1  HOH A 315      30.234   3.194  12.803  1.00  0.00           H  
-HETATM  958  H2  HOH A 315      30.925   3.737  11.570  1.00  0.00           H  
-HETATM  959  O   HOH A 316      28.180   4.993  14.582  1.00  0.00           O  
-HETATM  960  H1  HOH A 316      28.505   4.160  14.242  1.00  0.00           H  
-HETATM  961  H2  HOH A 316      28.968   5.516  14.729  1.00  0.00           H  
-HETATM  962  O   HOH A 317      21.589   4.529   3.477  1.00  0.00           O  
-HETATM  963  H1  HOH A 317      21.363   4.312   4.381  1.00  0.00           H  
-HETATM  964  H2  HOH A 317      20.808   4.962   3.131  1.00  0.00           H  
-HETATM  965  O   HOH A 318      28.818   4.535   2.076  1.00  0.00           O  
-HETATM  966  H1  HOH A 318      28.219   5.259   1.892  1.00  0.00           H  
-HETATM  967  H2  HOH A 318      29.366   4.473   1.293  1.00  0.00           H  
-HETATM  968  O   HOH A 319      24.028   5.427  14.143  1.00  0.00           O  
-HETATM  969  H1  HOH A 319      23.933   4.487  13.993  1.00  0.00           H  
-HETATM  970  H2  HOH A 319      24.872   5.649  13.747  1.00  0.00           H  
-HETATM  971  O   HOH A 320      27.425   3.171   4.106  1.00  0.00           O  
-HETATM  972  H1  HOH A 320      27.818   3.489   3.293  1.00  0.00           H  
-HETATM  973  H2  HOH A 320      27.787   2.293   4.220  1.00  0.00           H  
-HETATM  974  O   HOH A 321      25.734   1.922  15.366  1.00  0.00           O  
-HETATM  975  H1  HOH A 321      25.044   1.729  16.000  1.00  0.00           H  
-HETATM  976  H2  HOH A 321      26.477   2.206  15.898  1.00  0.00           H  
-HETATM  977  O   HOH A 322      28.010   5.762   8.201  1.00  0.00           O  
-HETATM  978  H1  HOH A 322      27.278   6.271   8.550  1.00  0.00           H  
-HETATM  979  H2  HOH A 322      27.613   4.945   7.900  1.00  0.00           H  
-HETATM  980  O   HOH A 323      24.448   2.437   6.606  1.00  0.00           O  
-HETATM  981  H1  HOH A 323      24.452   1.996   5.757  1.00  0.00           H  
-HETATM  982  H2  HOH A 323      25.343   2.759   6.714  1.00  0.00           H  
-HETATM  983  O   HOH A 324      20.298   2.320   5.566  1.00  0.00           O  
-HETATM  984  H1  HOH A 324      19.958   2.798   6.322  1.00  0.00           H  
-HETATM  985  H2  HOH A 324      19.536   1.867   5.206  1.00  0.00           H  
-HETATM  986  O   HOH A 325      18.599   9.650  12.872  1.00  0.00           O  
-HETATM  987  H1  HOH A 325      18.215   9.009  13.470  1.00  0.00           H  
-HETATM  988  H2  HOH A 325      18.910  10.354  13.442  1.00  0.00           H  
-HETATM  989  O   HOH A 326      24.749   6.498   8.353  1.00  0.00           O  
-HETATM  990  H1  HOH A 326      25.116   6.023   9.099  1.00  0.00           H  
-HETATM  991  H2  HOH A 326      24.559   7.372   8.694  1.00  0.00           H  
-HETATM  992  O   HOH A 327      22.539   5.538  10.671  1.00  0.00           O  
-HETATM  993  H1  HOH A 327      22.235   6.418  10.896  1.00  0.00           H  
-HETATM  994  H2  HOH A 327      23.493   5.598  10.707  1.00  0.00           H  
-HETATM  995  O   HOH A 328      27.208   8.812  12.948  1.00  0.00           O  
-HETATM  996  H1  HOH A 328      27.141   7.892  12.693  1.00  0.00           H  
-HETATM  997  H2  HOH A 328      26.578   8.910  13.662  1.00  0.00           H  
-HETATM  998  O   HOH A 329      21.111   9.413   4.906  1.00  0.00           O  
-HETATM  999  H1  HOH A 329      21.629   8.609   4.852  1.00  0.00           H  
-HETATM 1000  H2  HOH A 329      20.659   9.351   5.748  1.00  0.00           H  
-HETATM 1001  O   HOH A 330      18.595   6.379  11.818  1.00  0.00           O  
-HETATM 1002  H1  HOH A 330      18.237   7.044  12.406  1.00  0.00           H  
-HETATM 1003  H2  HOH A 330      18.301   5.547  12.190  1.00  0.00           H  
-HETATM 1004  O   HOH A 331      21.796   6.837  14.702  1.00  0.00           O  
-HETATM 1005  H1  HOH A 331      21.497   6.983  13.805  1.00  0.00           H  
-HETATM 1006  H2  HOH A 331      22.568   6.278  14.610  1.00  0.00           H  
-HETATM 1007  O   HOH A 332      27.139  11.634  12.698  1.00  0.00           O  
-HETATM 1008  H1  HOH A 332      27.154  10.702  12.480  1.00  0.00           H  
-HETATM 1009  H2  HOH A 332      26.432  11.720  13.337  1.00  0.00           H  
-HETATM 1010  O   HOH A 333      28.880  10.001   5.543  1.00  0.00           O  
-HETATM 1011  H1  HOH A 333      29.233   9.404   4.883  1.00  0.00           H  
-HETATM 1012  H2  HOH A 333      27.997   9.675   5.714  1.00  0.00           H  
-HETATM 1013  O   HOH A 334      24.967  10.761   2.950  1.00  0.00           O  
-HETATM 1014  H1  HOH A 334      25.654  11.308   3.331  1.00  0.00           H  
-HETATM 1015  H2  HOH A 334      24.180  11.305   2.985  1.00  0.00           H  
-HETATM 1016  O   HOH A 335      24.269   7.765   2.563  1.00  0.00           O  
-HETATM 1017  H1  HOH A 335      24.726   8.576   2.789  1.00  0.00           H  
-HETATM 1018  H2  HOH A 335      23.918   7.447   3.395  1.00  0.00           H  
-HETATM 1019  O   HOH A 336      26.573  13.276   9.792  1.00  0.00           O  
-HETATM 1020  H1  HOH A 336      27.217  13.482  10.469  1.00  0.00           H  
-HETATM 1021  H2  HOH A 336      26.936  12.515   9.339  1.00  0.00           H  
-HETATM 1022  O   HOH A 337      27.846  11.279   8.510  1.00  0.00           O  
-HETATM 1023  H1  HOH A 337      28.488  10.578   8.623  1.00  0.00           H  
-HETATM 1024  H2  HOH A 337      28.371  12.059   8.329  1.00  0.00           H  
-HETATM 1025  O   HOH A 338      29.620  12.079  11.713  1.00  0.00           O  
-HETATM 1026  H1  HOH A 338      29.955  12.665  12.391  1.00  0.00           H  
-HETATM 1027  H2  HOH A 338      28.700  11.948  11.943  1.00  0.00           H  
-HETATM 1028  O   HOH A 339      25.449  12.128  14.882  1.00  0.00           O  
-HETATM 1029  H1  HOH A 339      25.128  11.409  15.427  1.00  0.00           H  
-HETATM 1030  H2  HOH A 339      24.774  12.803  14.956  1.00  0.00           H  
-HETATM 1031  O   HOH A 340      28.664   2.360  10.246  1.00  0.00           O  
-HETATM 1032  H1  HOH A 340      29.032   1.540  10.574  1.00  0.00           H  
-HETATM 1033  H2  HOH A 340      27.804   2.420  10.661  1.00  0.00           H  
-HETATM 1034  O   HOH A 341      23.999   3.595   2.470  1.00  0.00           O  
-HETATM 1035  H1  HOH A 341      23.290   4.063   2.912  1.00  0.00           H  
-HETATM 1036  H2  HOH A 341      24.283   2.937   3.105  1.00  0.00           H  
-HETATM 1037  O   HOH A 342      25.624   5.014  10.470  1.00  0.00           O  
-HETATM 1038  H1  HOH A 342      26.123   5.489  11.135  1.00  0.00           H  
-HETATM 1039  H2  HOH A 342      25.766   4.091  10.677  1.00  0.00           H  
-HETATM 1040  O   HOH A 343      25.118  15.555   3.183  1.00  0.00           O  
-HETATM 1041  H1  HOH A 343      25.372  15.517   2.261  1.00  0.00           H  
-HETATM 1042  H2  HOH A 343      24.169  15.429   3.176  1.00  0.00           H  
-HETATM 1043  O   HOH A 344      20.597  15.738   6.106  1.00  0.00           O  
-HETATM 1044  H1  HOH A 344      21.334  15.190   6.377  1.00  0.00           H  
-HETATM 1045  H2  HOH A 344      20.981  16.604   5.966  1.00  0.00           H  
-HETATM 1046  O   HOH A 345      17.482  11.806   1.980  1.00  0.00           O  
-HETATM 1047  H1  HOH A 345      16.556  12.048   1.970  1.00  0.00           H  
-HETATM 1048  H2  HOH A 345      17.947  12.633   1.858  1.00  0.00           H  
-HETATM 1049  O   HOH A 346      28.440  11.031  15.242  1.00  0.00           O  
-HETATM 1050  H1  HOH A 346      27.833  11.054  14.501  1.00  0.00           H  
-HETATM 1051  H2  HOH A 346      28.135  10.299  15.779  1.00  0.00           H  
-HETATM 1052  O   HOH A 347      29.870  14.759  13.853  1.00  0.00           O  
-HETATM 1053  H1  HOH A 347      30.822  14.675  13.803  1.00  0.00           H  
-HETATM 1054  H2  HOH A 347      29.722  15.423  14.526  1.00  0.00           H  
-HETATM 1055  O   HOH A 348      17.323   7.410  14.238  1.00  0.00           O  
-HETATM 1056  H1  HOH A 348      17.827   6.831  14.810  1.00  0.00           H  
-HETATM 1057  H2  HOH A 348      16.584   7.694  14.776  1.00  0.00           H  
-HETATM 1058  O   HOH A 349      24.377   8.817  13.771  1.00  0.00           O  
-HETATM 1059  H1  HOH A 349      23.611   9.386  13.687  1.00  0.00           H  
-HETATM 1060  H2  HOH A 349      24.558   8.525  12.878  1.00  0.00           H  
-HETATM 1061  O   HOH A 350      19.355   5.553  15.133  1.00  0.00           O  
-HETATM 1062  H1  HOH A 350      19.396   5.255  16.041  1.00  0.00           H  
-HETATM 1063  H2  HOH A 350      20.210   5.954  14.974  1.00  0.00           H  
-HETATM 1064  O   HOH A 351      21.296   4.132  13.100  1.00  0.00           O  
-HETATM 1065  H1  HOH A 351      20.765   3.642  12.473  1.00  0.00           H  
-HETATM 1066  H2  HOH A 351      21.965   4.561  12.566  1.00  0.00           H  
-HETATM 1067  O   HOH A 352      30.194   8.599  12.864  1.00  0.00           O  
-HETATM 1068  H1  HOH A 352      30.608   8.754  13.714  1.00  0.00           H  
-HETATM 1069  H2  HOH A 352      29.259   8.725  13.027  1.00  0.00           H  
-HETATM 1070  O   HOH A 353      24.955   8.551  10.834  1.00  0.00           O  
-HETATM 1071  H1  HOH A 353      25.374   9.395  10.662  1.00  0.00           H  
-HETATM 1072  H2  HOH A 353      24.036   8.689  10.605  1.00  0.00           H  
-HETATM 1073  O   HOH A 354      27.292   6.283  12.218  1.00  0.00           O  
-HETATM 1074  H1  HOH A 354      27.411   5.687  12.957  1.00  0.00           H  
-HETATM 1075  H2  HOH A 354      28.151   6.320  11.798  1.00  0.00           H  
-HETATM 1076  O   HOH A 355      29.630   6.837  10.794  1.00  0.00           O  
-HETATM 1077  H1  HOH A 355      29.104   7.361  10.191  1.00  0.00           H  
-HETATM 1078  H2  HOH A 355      29.973   7.470  11.425  1.00  0.00           H  
-HETATM 1079  O   HOH A 356      22.806  14.857  11.950  1.00  0.00           O  
-HETATM 1080  H1  HOH A 356      22.268  15.581  11.631  1.00  0.00           H  
-HETATM 1081  H2  HOH A 356      23.059  14.380  11.160  1.00  0.00           H  
-HETATM 1082  O   HOH A 357      24.058   2.825  13.475  1.00  0.00           O  
-HETATM 1083  H1  HOH A 357      24.648   2.517  14.163  1.00  0.00           H  
-HETATM 1084  H2  HOH A 357      23.240   2.353  13.631  1.00  0.00           H  
-HETATM 1085  O   HOH A 358      28.878   2.442  13.709  1.00  0.00           O  
-HETATM 1086  H1  HOH A 358      28.189   1.780  13.644  1.00  0.00           H  
-HETATM 1087  H2  HOH A 358      29.598   1.996  14.154  1.00  0.00           H  
-HETATM 1088  O   HOH A 359      25.662  16.092  12.208  1.00  0.00           O  
-HETATM 1089  H1  HOH A 359      25.588  16.995  12.516  1.00  0.00           H  
-HETATM 1090  H2  HOH A 359      24.760  15.773  12.181  1.00  0.00           H  
-HETATM 1091  O   HOH A 360      17.065  13.419   5.512  1.00  0.00           O  
-HETATM 1092  H1  HOH A 360      17.395  12.551   5.280  1.00  0.00           H  
-HETATM 1093  H2  HOH A 360      17.494  13.625   6.342  1.00  0.00           H  
-HETATM 1094  O   HOH A 361      21.661  11.750   3.172  1.00  0.00           O  
-HETATM 1095  H1  HOH A 361      21.361  11.627   4.072  1.00  0.00           H  
-HETATM 1096  H2  HOH A 361      21.555  10.891   2.764  1.00  0.00           H  
-HETATM 1097  O   HOH A 362      17.554  14.286   8.250  1.00  0.00           O  
-HETATM 1098  H1  HOH A 362      17.117  14.467   9.082  1.00  0.00           H  
-HETATM 1099  H2  HOH A 362      18.122  15.044   8.108  1.00  0.00           H  
-HETATM 1100  O   HOH A 363      17.386   6.798   4.609  1.00  0.00           O  
-HETATM 1101  H1  HOH A 363      16.731   6.530   3.965  1.00  0.00           H  
-HETATM 1102  H2  HOH A 363      18.224   6.689   4.159  1.00  0.00           H  
-HETATM 1103  O   HOH A 364      18.424   7.184   9.149  1.00  0.00           O  
-HETATM 1104  H1  HOH A 364      18.791   7.096  10.029  1.00  0.00           H  
-HETATM 1105  H2  HOH A 364      17.855   6.420   9.050  1.00  0.00           H  
-HETATM 1106  O   HOH A 365      17.975   4.095  13.055  1.00  0.00           O  
-HETATM 1107  H1  HOH A 365      17.081   4.061  13.394  1.00  0.00           H  
-HETATM 1108  H2  HOH A 365      18.515   4.293  13.820  1.00  0.00           H  
-HETATM 1109  O   HOH A 366      19.839  11.697  14.311  1.00  0.00           O  
-HETATM 1110  H1  HOH A 366      19.796  11.326  15.193  1.00  0.00           H  
-HETATM 1111  H2  HOH A 366      19.970  12.635  14.451  1.00  0.00           H  
-HETATM 1112  O   HOH A 367      23.540  13.253   9.912  1.00  0.00           O  
-HETATM 1113  H1  HOH A 367      23.299  13.520   9.025  1.00  0.00           H  
-HETATM 1114  H2  HOH A 367      24.480  13.424   9.967  1.00  0.00           H  
-HETATM 1115  O   HOH A 368      19.678  14.643  11.431  1.00  0.00           O  
-HETATM 1116  H1  HOH A 368      19.084  14.512  12.170  1.00  0.00           H  
-HETATM 1117  H2  HOH A 368      19.670  13.807  10.965  1.00  0.00           H  
-HETATM 1118  O   HOH A 369      19.309  12.009  10.382  1.00  0.00           O  
-HETATM 1119  H1  HOH A 369      18.583  11.390  10.314  1.00  0.00           H  
-HETATM 1120  H2  HOH A 369      19.370  12.403   9.512  1.00  0.00           H  
-HETATM 1121  O   HOH A 370      22.914  14.224   7.167  1.00  0.00           O  
-HETATM 1122  H1  HOH A 370      23.430  13.612   6.642  1.00  0.00           H  
-HETATM 1123  H2  HOH A 370      23.563  14.726   7.658  1.00  0.00           H  
-HETATM 1124  O   HOH A 371      25.653  15.114   7.994  1.00  0.00           O  
-HETATM 1125  H1  HOH A 371      25.941  14.860   7.117  1.00  0.00           H  
-HETATM 1126  H2  HOH A 371      26.166  14.562   8.584  1.00  0.00           H  
-HETATM 1127  O   HOH A 372      17.592  15.326   3.592  1.00  0.00           O  
-HETATM 1128  H1  HOH A 372      17.424  14.694   4.290  1.00  0.00           H  
-HETATM 1129  H2  HOH A 372      16.726  15.532   3.241  1.00  0.00           H  
-HETATM 1130  O   HOH A 373      25.720  16.036  15.360  1.00  0.00           O  
-HETATM 1131  H1  HOH A 373      26.647  15.800  15.404  1.00  0.00           H  
-HETATM 1132  H2  HOH A 373      25.705  16.863  14.879  1.00  0.00           H  
-HETATM 1133  O   HOH A 374       9.640  24.909  23.615  1.00  0.00           O  
-HETATM 1134  H1  HOH A 374       9.559  23.995  23.344  1.00  0.00           H  
-HETATM 1135  H2  HOH A 374       9.226  25.406  22.909  1.00  0.00           H  
-HETATM 1136  O   HOH A 375       7.772  26.687  25.496  1.00  0.00           O  
-HETATM 1137  H1  HOH A 375       6.996  26.207  25.786  1.00  0.00           H  
-HETATM 1138  H2  HOH A 375       8.423  26.008  25.321  1.00  0.00           H  
-HETATM 1139  O   HOH A 376      11.792  31.093  24.276  1.00  0.00           O  
-HETATM 1140  H1  HOH A 376      11.330  30.322  24.604  1.00  0.00           H  
-HETATM 1141  H2  HOH A 376      12.605  31.120  24.781  1.00  0.00           H  
-HETATM 1142  O   HOH A 377       7.212  29.363  25.503  1.00  0.00           O  
-HETATM 1143  H1  HOH A 377       7.143  28.422  25.342  1.00  0.00           H  
-HETATM 1144  H2  HOH A 377       7.974  29.453  26.075  1.00  0.00           H  
-HETATM 1145  O   HOH A 378       8.243  22.170  25.730  1.00  0.00           O  
-HETATM 1146  H1  HOH A 378       8.619  21.297  25.617  1.00  0.00           H  
-HETATM 1147  H2  HOH A 378       8.145  22.506  24.839  1.00  0.00           H  
-HETATM 1148  O   HOH A 379       2.374  20.543  21.191  1.00  0.00           O  
-HETATM 1149  H1  HOH A 379       2.480  21.443  21.498  1.00  0.00           H  
-HETATM 1150  H2  HOH A 379       1.463  20.494  20.901  1.00  0.00           H  
-HETATM 1151  O   HOH A 380      12.025  19.665  22.663  1.00  0.00           O  
-HETATM 1152  H1  HOH A 380      12.846  19.175  22.705  1.00  0.00           H  
-HETATM 1153  H2  HOH A 380      12.059  20.255  23.416  1.00  0.00           H  
-HETATM 1154  O   HOH A 381       4.214  23.511  25.524  1.00  0.00           O  
-HETATM 1155  H1  HOH A 381       4.722  24.009  26.165  1.00  0.00           H  
-HETATM 1156  H2  HOH A 381       4.746  22.735  25.348  1.00  0.00           H  
-HETATM 1157  O   HOH A 382      16.315  21.682  29.227  1.00  0.00           O  
-HETATM 1158  H1  HOH A 382      15.611  22.070  28.708  1.00  0.00           H  
-HETATM 1159  H2  HOH A 382      16.581  22.377  29.829  1.00  0.00           H  
-HETATM 1160  O   HOH A 383       2.498  18.151  29.790  1.00  0.00           O  
-HETATM 1161  H1  HOH A 383       2.500  18.668  28.985  1.00  0.00           H  
-HETATM 1162  H2  HOH A 383       1.668  17.674  29.767  1.00  0.00           H  
-HETATM 1163  O   HOH A 384       8.885  28.263  21.289  1.00  0.00           O  
-HETATM 1164  H1  HOH A 384       8.267  28.728  20.726  1.00  0.00           H  
-HETATM 1165  H2  HOH A 384       9.397  28.956  21.706  1.00  0.00           H  
-HETATM 1166  O   HOH A 385       3.748  27.791  27.968  1.00  0.00           O  
-HETATM 1167  H1  HOH A 385       3.415  28.418  28.610  1.00  0.00           H  
-HETATM 1168  H2  HOH A 385       3.925  28.317  27.188  1.00  0.00           H  
-HETATM 1169  O   HOH A 386      12.262  21.605  25.435  1.00  0.00           O  
-HETATM 1170  H1  HOH A 386      11.557  21.894  26.016  1.00  0.00           H  
-HETATM 1171  H2  HOH A 386      12.623  22.415  25.075  1.00  0.00           H  
-HETATM 1172  O   HOH A 387       2.960  29.759  29.783  1.00  0.00           O  
-HETATM 1173  H1  HOH A 387       3.577  30.434  29.501  1.00  0.00           H  
-HETATM 1174  H2  HOH A 387       2.099  30.168  29.691  1.00  0.00           H  
-HETATM 1175  O   HOH A 388      15.330  21.051  25.826  1.00  0.00           O  
-HETATM 1176  H1  HOH A 388      14.383  21.085  25.958  1.00  0.00           H  
-HETATM 1177  H2  HOH A 388      15.655  21.865  26.211  1.00  0.00           H  
-HETATM 1178  O   HOH A 389       5.862  17.350  24.122  1.00  0.00           O  
-HETATM 1179  H1  HOH A 389       6.170  16.795  23.405  1.00  0.00           H  
-HETATM 1180  H2  HOH A 389       4.932  17.485  23.939  1.00  0.00           H  
-HETATM 1181  O   HOH A 390      12.708  29.789  21.502  1.00  0.00           O  
-HETATM 1182  H1  HOH A 390      12.598  28.846  21.627  1.00  0.00           H  
-HETATM 1183  H2  HOH A 390      12.705  30.150  22.388  1.00  0.00           H  
-HETATM 1184  O   HOH A 391      10.812  27.970  27.741  1.00  0.00           O  
-HETATM 1185  H1  HOH A 391      11.229  27.756  26.906  1.00  0.00           H  
-HETATM 1186  H2  HOH A 391      11.536  28.227  28.312  1.00  0.00           H  
-HETATM 1187  O   HOH A 392       8.250  25.415  20.858  1.00  0.00           O  
-HETATM 1188  H1  HOH A 392       7.323  25.349  21.087  1.00  0.00           H  
-HETATM 1189  H2  HOH A 392       8.403  26.353  20.743  1.00  0.00           H  
-HETATM 1190  O   HOH A 393       8.237  21.687  17.855  1.00  0.00           O  
-HETATM 1191  H1  HOH A 393       7.298  21.848  17.940  1.00  0.00           H  
-HETATM 1192  H2  HOH A 393       8.556  22.406  17.308  1.00  0.00           H  
-HETATM 1193  O   HOH A 394      14.758  26.369  27.832  1.00  0.00           O  
-HETATM 1194  H1  HOH A 394      13.930  26.438  27.357  1.00  0.00           H  
-HETATM 1195  H2  HOH A 394      15.354  26.954  27.364  1.00  0.00           H  
-HETATM 1196  O   HOH A 395      12.280  26.977  21.361  1.00  0.00           O  
-HETATM 1197  H1  HOH A 395      11.661  26.639  20.714  1.00  0.00           H  
-HETATM 1198  H2  HOH A 395      12.262  26.333  22.069  1.00  0.00           H  
-HETATM 1199  O   HOH A 396      11.723  23.156  28.778  1.00  0.00           O  
-HETATM 1200  H1  HOH A 396      11.310  23.981  29.032  1.00  0.00           H  
-HETATM 1201  H2  HOH A 396      10.990  22.570  28.586  1.00  0.00           H  
-HETATM 1202  O   HOH A 397       3.856  25.942  23.640  1.00  0.00           O  
-HETATM 1203  H1  HOH A 397       3.452  25.229  23.144  1.00  0.00           H  
-HETATM 1204  H2  HOH A 397       3.942  25.597  24.529  1.00  0.00           H  
-HETATM 1205  O   HOH A 398       4.324  29.628  25.804  1.00  0.00           O  
-HETATM 1206  H1  HOH A 398       4.027  29.023  25.125  1.00  0.00           H  
-HETATM 1207  H2  HOH A 398       5.274  29.666  25.693  1.00  0.00           H  
-HETATM 1208  O   HOH A 399       2.569  22.716  27.420  1.00  0.00           O  
-HETATM 1209  H1  HOH A 399       3.120  22.826  26.645  1.00  0.00           H  
-HETATM 1210  H2  HOH A 399       3.083  23.090  28.135  1.00  0.00           H  
-HETATM 1211  O   HOH A 400      10.456  26.216  18.369  1.00  0.00           O  
-HETATM 1212  H1  HOH A 400      10.896  25.378  18.222  1.00  0.00           H  
-HETATM 1213  H2  HOH A 400      11.169  26.849  18.455  1.00  0.00           H  
-HETATM 1214  O   HOH A 401       3.023  18.180  24.523  1.00  0.00           O  
-HETATM 1215  H1  HOH A 401       2.580  18.961  24.191  1.00  0.00           H  
-HETATM 1216  H2  HOH A 401       3.581  18.503  25.230  1.00  0.00           H  
-HETATM 1217  O   HOH A 402       6.139  17.801  19.403  1.00  0.00           O  
-HETATM 1218  H1  HOH A 402       5.514  17.797  20.129  1.00  0.00           H  
-HETATM 1219  H2  HOH A 402       6.052  16.934  19.007  1.00  0.00           H  
-HETATM 1220  O   HOH A 403       5.060  18.724  26.382  1.00  0.00           O  
-HETATM 1221  H1  HOH A 403       5.358  19.631  26.301  1.00  0.00           H  
-HETATM 1222  H2  HOH A 403       5.609  18.236  25.768  1.00  0.00           H  
-HETATM 1223  O   HOH A 404       2.814  23.303  22.251  1.00  0.00           O  
-HETATM 1224  H1  HOH A 404       2.588  23.087  23.156  1.00  0.00           H  
-HETATM 1225  H2  HOH A 404       2.033  23.736  21.906  1.00  0.00           H  
-HETATM 1226  O   HOH A 405      10.044  23.309  20.850  1.00  0.00           O  
-HETATM 1227  H1  HOH A 405       9.445  24.033  20.666  1.00  0.00           H  
-HETATM 1228  H2  HOH A 405      10.592  23.247  20.068  1.00  0.00           H  
-HETATM 1229  O   HOH A 406       8.650  21.946  22.880  1.00  0.00           O  
-HETATM 1230  H1  HOH A 406       9.043  22.263  22.067  1.00  0.00           H  
-HETATM 1231  H2  HOH A 406       9.012  21.067  22.995  1.00  0.00           H  
-HETATM 1232  O   HOH A 407       9.236  24.536  26.975  1.00  0.00           O  
-HETATM 1233  H1  HOH A 407       8.504  25.045  27.324  1.00  0.00           H  
-HETATM 1234  H2  HOH A 407       8.838  23.719  26.674  1.00  0.00           H  
-HETATM 1235  O   HOH A 408       5.674  21.212  25.381  1.00  0.00           O  
-HETATM 1236  H1  HOH A 408       5.677  20.771  24.531  1.00  0.00           H  
-HETATM 1237  H2  HOH A 408       6.569  21.534  25.488  1.00  0.00           H  
-HETATM 1238  O   HOH A 409       5.736  22.213  18.371  1.00  0.00           O  
-HETATM 1239  H1  HOH A 409       5.857  22.172  19.320  1.00  0.00           H  
-HETATM 1240  H2  HOH A 409       5.351  23.075  18.216  1.00  0.00           H  
-HETATM 1241  O   HOH A 410       9.699  19.990  26.388  1.00  0.00           O  
-HETATM 1242  H1  HOH A 410       9.716  20.441  27.232  1.00  0.00           H  
-HETATM 1243  H2  HOH A 410       9.450  19.090  26.601  1.00  0.00           H  
-HETATM 1244  O   HOH A 411       4.748  24.523  17.770  1.00  0.00           O  
-HETATM 1245  H1  HOH A 411       4.180  24.075  17.143  1.00  0.00           H  
-HETATM 1246  H2  HOH A 411       5.457  24.882  17.236  1.00  0.00           H  
-HETATM 1247  O   HOH A 412       5.975  25.272  27.127  1.00  0.00           O  
-HETATM 1248  H1  HOH A 412       6.342  24.798  27.873  1.00  0.00           H  
-HETATM 1249  H2  HOH A 412       5.785  26.146  27.468  1.00  0.00           H  
-HETATM 1250  O   HOH A 413       3.764  24.313  29.446  1.00  0.00           O  
-HETATM 1251  H1  HOH A 413       3.460  25.192  29.671  1.00  0.00           H  
-HETATM 1252  H2  HOH A 413       4.719  24.373  29.481  1.00  0.00           H  
-HETATM 1253  O   HOH A 414       2.293  28.519  20.042  1.00  0.00           O  
-HETATM 1254  H1  HOH A 414       1.519  27.979  19.882  1.00  0.00           H  
-HETATM 1255  H2  HOH A 414       3.022  28.000  19.704  1.00  0.00           H  
-HETATM 1256  O   HOH A 415      13.051  27.515  25.835  1.00  0.00           O  
-HETATM 1257  H1  HOH A 415      13.771  28.011  25.445  1.00  0.00           H  
-HETATM 1258  H2  HOH A 415      12.850  26.837  25.190  1.00  0.00           H  
-HETATM 1259  O   HOH A 416       8.512  18.909  19.978  1.00  0.00           O  
-HETATM 1260  H1  HOH A 416       7.699  18.411  19.902  1.00  0.00           H  
-HETATM 1261  H2  HOH A 416       8.319  19.749  19.562  1.00  0.00           H  
-HETATM 1262  O   HOH A 417      11.227  23.281  18.274  1.00  0.00           O  
-HETATM 1263  H1  HOH A 417      12.115  23.593  18.099  1.00  0.00           H  
-HETATM 1264  H2  HOH A 417      11.198  22.408  17.882  1.00  0.00           H  
-HETATM 1265  O   HOH A 418       2.336  28.187  23.680  1.00  0.00           O  
-HETATM 1266  H1  HOH A 418       2.854  27.384  23.626  1.00  0.00           H  
-HETATM 1267  H2  HOH A 418       1.885  28.125  24.522  1.00  0.00           H  
-HETATM 1268  O   HOH A 419       7.223  29.454  18.953  1.00  0.00           O  
-HETATM 1269  H1  HOH A 419       7.565  30.198  18.457  1.00  0.00           H  
-HETATM 1270  H2  HOH A 419       6.395  29.767  19.315  1.00  0.00           H  
-HETATM 1271  O   HOH A 420      13.499  24.592  17.742  1.00  0.00           O  
-HETATM 1272  H1  HOH A 420      13.415  25.024  16.892  1.00  0.00           H  
-HETATM 1273  H2  HOH A 420      14.218  25.052  18.175  1.00  0.00           H  
-HETATM 1274  O   HOH A 421      10.106  28.775  24.318  1.00  0.00           O  
-HETATM 1275  H1  HOH A 421      10.458  28.178  23.658  1.00  0.00           H  
-HETATM 1276  H2  HOH A 421       9.222  28.450  24.488  1.00  0.00           H  
-HETATM 1277  O   HOH A 422       6.192  29.535  21.725  1.00  0.00           O  
-HETATM 1278  H1  HOH A 422       6.880  30.082  22.105  1.00  0.00           H  
-HETATM 1279  H2  HOH A 422       5.406  30.079  21.760  1.00  0.00           H  
-HETATM 1280  O   HOH A 423       5.495  26.540  21.337  1.00  0.00           O  
-HETATM 1281  H1  HOH A 423       5.951  27.350  21.563  1.00  0.00           H  
-HETATM 1282  H2  HOH A 423       5.144  26.222  22.169  1.00  0.00           H  
-HETATM 1283  O   HOH A 424       9.072  30.053  27.284  1.00  0.00           O  
-HETATM 1284  H1  HOH A 424       9.714  29.353  27.397  1.00  0.00           H  
-HETATM 1285  H2  HOH A 424       9.597  30.833  27.104  1.00  0.00           H  
-HETATM 1286  O   HOH A 425      12.917  30.338  17.008  1.00  0.00           O  
-HETATM 1287  H1  HOH A 425      12.691  29.621  17.600  1.00  0.00           H  
-HETATM 1288  H2  HOH A 425      12.527  30.090  16.170  1.00  0.00           H  
-HETATM 1289  O   HOH A 426      12.499  28.255  18.669  1.00  0.00           O  
-HETATM 1290  H1  HOH A 426      12.211  28.717  19.457  1.00  0.00           H  
-HETATM 1291  H2  HOH A 426      13.294  27.795  18.938  1.00  0.00           H  
-HETATM 1292  O   HOH A 427       9.890  21.135  29.020  1.00  0.00           O  
-HETATM 1293  H1  HOH A 427      10.258  20.314  29.348  1.00  0.00           H  
-HETATM 1294  H2  HOH A 427       9.029  21.195  29.436  1.00  0.00           H  
-HETATM 1295  O   HOH A 428      13.256  20.090  19.829  1.00  0.00           O  
-HETATM 1296  H1  HOH A 428      12.627  20.195  19.115  1.00  0.00           H  
-HETATM 1297  H2  HOH A 428      12.761  20.310  20.618  1.00  0.00           H  
-HETATM 1298  O   HOH A 429       5.224  22.369  21.245  1.00  0.00           O  
-HETATM 1299  H1  HOH A 429       4.516  22.838  21.686  1.00  0.00           H  
-HETATM 1300  H2  HOH A 429       5.509  21.711  21.879  1.00  0.00           H  
-HETATM 1301  O   HOH A 430       6.850  23.789  29.244  1.00  0.00           O  
-HETATM 1302  H1  HOH A 430       7.348  24.263  29.909  1.00  0.00           H  
-HETATM 1303  H2  HOH A 430       6.992  22.865  29.451  1.00  0.00           H  
-HETATM 1304  O   HOH A 431       9.256  19.094  22.684  1.00  0.00           O  
-HETATM 1305  H1  HOH A 431       9.132  19.113  21.735  1.00  0.00           H  
-HETATM 1306  H2  HOH A 431      10.204  19.142  22.804  1.00  0.00           H  
-HETATM 1307  O   HOH A 432       3.428  20.677  18.620  1.00  0.00           O  
-HETATM 1308  H1  HOH A 432       4.277  21.114  18.554  1.00  0.00           H  
-HETATM 1309  H2  HOH A 432       3.061  20.989  19.447  1.00  0.00           H  
-HETATM 1310  O   HOH A 433      14.056  20.005  30.087  1.00  0.00           O  
-HETATM 1311  H1  HOH A 433      13.554  20.746  30.426  1.00  0.00           H  
-HETATM 1312  H2  HOH A 433      14.872  20.394  29.770  1.00  0.00           H  
-HETATM 1313  O   HOH A 434      12.349  25.249  23.533  1.00  0.00           O  
-HETATM 1314  H1  HOH A 434      11.408  25.264  23.708  1.00  0.00           H  
-HETATM 1315  H2  HOH A 434      12.663  24.462  23.979  1.00  0.00           H  
-HETATM 1316  O   HOH A 435       2.327  26.931  17.093  1.00  0.00           O  
-HETATM 1317  H1  HOH A 435       3.093  26.819  17.656  1.00  0.00           H  
-HETATM 1318  H2  HOH A 435       2.404  26.234  16.441  1.00  0.00           H  
-HETATM 1319  O   HOH A 436       5.451  28.906  16.567  1.00  0.00           O  
-HETATM 1320  H1  HOH A 436       5.346  28.291  17.293  1.00  0.00           H  
-HETATM 1321  H2  HOH A 436       5.283  28.383  15.783  1.00  0.00           H  
-HETATM 1322  O   HOH A 437       8.691  27.968  17.171  1.00  0.00           O  
-HETATM 1323  H1  HOH A 437       8.142  28.415  17.815  1.00  0.00           H  
-HETATM 1324  H2  HOH A 437       9.313  27.463  17.695  1.00  0.00           H  
-HETATM 1325  O   HOH A 438       4.359  26.927  19.068  1.00  0.00           O  
-HETATM 1326  H1  HOH A 438       4.780  26.761  19.911  1.00  0.00           H  
-HETATM 1327  H2  HOH A 438       4.484  26.117  18.573  1.00  0.00           H  
-HETATM 1328  O   HOH A 439       6.871  25.951  16.315  1.00  0.00           O  
-HETATM 1329  H1  HOH A 439       7.392  25.236  15.949  1.00  0.00           H  
-HETATM 1330  H2  HOH A 439       7.518  26.590  16.615  1.00  0.00           H  
-HETATM 1331  O   HOH A 440       5.775  18.430  28.987  1.00  0.00           O  
-HETATM 1332  H1  HOH A 440       5.327  18.453  28.142  1.00  0.00           H  
-HETATM 1333  H2  HOH A 440       5.141  18.032  29.584  1.00  0.00           H  
-HETATM 1334  O   HOH A 441       6.181  27.326  29.608  1.00  0.00           O  
-HETATM 1335  H1  HOH A 441       6.600  28.169  29.436  1.00  0.00           H  
-HETATM 1336  H2  HOH A 441       5.262  27.463  29.379  1.00  0.00           H  
-HETATM 1337  O   HOH A 442      10.856  25.611  29.568  1.00  0.00           O  
-HETATM 1338  H1  HOH A 442      10.329  26.135  28.965  1.00  0.00           H  
-HETATM 1339  H2  HOH A 442      11.199  26.244  30.199  1.00  0.00           H  
-HETATM 1340  O   HOH A 443       3.255  23.001  16.013  1.00  0.00           O  
-HETATM 1341  H1  HOH A 443       3.054  22.137  16.375  1.00  0.00           H  
-HETATM 1342  H2  HOH A 443       3.084  22.914  15.076  1.00  0.00           H  
-HETATM 1343  O   HOH A 444      10.733  17.811  18.542  1.00  0.00           O  
-HETATM 1344  H1  HOH A 444      11.014  16.968  18.898  1.00  0.00           H  
-HETATM 1345  H2  HOH A 444       9.960  18.044  19.056  1.00  0.00           H  
-HETATM 1346  O   HOH A 445       2.053  20.101  16.001  1.00  0.00           O  
-HETATM 1347  H1  HOH A 445       2.355  20.107  15.093  1.00  0.00           H  
-HETATM 1348  H2  HOH A 445       2.792  19.750  16.498  1.00  0.00           H  
-HETATM 1349  O   HOH A 446       5.271  19.044  16.987  1.00  0.00           O  
-HETATM 1350  H1  HOH A 446       4.924  18.366  16.407  1.00  0.00           H  
-HETATM 1351  H2  HOH A 446       5.473  18.583  17.801  1.00  0.00           H  
-HETATM 1352  O   HOH A 447       2.887  30.525  21.946  1.00  0.00           O  
-HETATM 1353  H1  HOH A 447       2.586  30.401  22.847  1.00  0.00           H  
-HETATM 1354  H2  HOH A 447       2.780  29.665  21.538  1.00  0.00           H  
-HETATM 1355  O   HOH A 448      15.112  27.049  19.152  1.00  0.00           O  
-HETATM 1356  H1  HOH A 448      15.873  27.619  19.258  1.00  0.00           H  
-HETATM 1357  H2  HOH A 448      15.127  26.482  19.923  1.00  0.00           H  
-HETATM 1358  O   HOH A 449      16.118  27.904  23.997  1.00  0.00           O  
-HETATM 1359  H1  HOH A 449      16.488  27.121  23.590  1.00  0.00           H  
-HETATM 1360  H2  HOH A 449      16.758  28.593  23.818  1.00  0.00           H  
-HETATM 1361  O   HOH A 450      13.101  29.288  29.410  1.00  0.00           O  
-HETATM 1362  H1  HOH A 450      12.287  29.717  29.672  1.00  0.00           H  
-HETATM 1363  H2  HOH A 450      13.508  29.900  28.797  1.00  0.00           H  
-HETATM 1364  O   HOH A 451      15.163  27.342  16.310  1.00  0.00           O  
-HETATM 1365  H1  HOH A 451      15.438  28.250  16.182  1.00  0.00           H  
-HETATM 1366  H2  HOH A 451      14.974  27.279  17.246  1.00  0.00           H  
-HETATM 1367  O   HOH A 452      11.561  20.367  17.605  1.00  0.00           O  
-HETATM 1368  H1  HOH A 452      11.979  20.180  16.765  1.00  0.00           H  
-HETATM 1369  H2  HOH A 452      11.255  19.515  17.915  1.00  0.00           H  
-HETATM 1370  O   HOH A 453      15.060  25.279  21.303  1.00  0.00           O  
-HETATM 1371  H1  HOH A 453      14.684  24.512  20.871  1.00  0.00           H  
-HETATM 1372  H2  HOH A 453      14.330  25.662  21.790  1.00  0.00           H  
-HETATM 1373  O   HOH A 454      14.335  23.505  24.603  1.00  0.00           O  
-HETATM 1374  H1  HOH A 454      14.859  23.011  23.972  1.00  0.00           H  
-HETATM 1375  H2  HOH A 454      14.921  23.640  25.348  1.00  0.00           H  
-HETATM 1376  O   HOH A 455      14.514  23.589  28.125  1.00  0.00           O  
-HETATM 1377  H1  HOH A 455      13.564  23.555  28.240  1.00  0.00           H  
-HETATM 1378  H2  HOH A 455      14.695  24.499  27.890  1.00  0.00           H  
-HETATM 1379  O   HOH A 456      13.825  22.762  20.543  1.00  0.00           O  
-HETATM 1380  H1  HOH A 456      14.321  22.530  21.328  1.00  0.00           H  
-HETATM 1381  H2  HOH A 456      13.627  21.924  20.126  1.00  0.00           H  
-HETATM 1382  O   HOH A 457      15.254  21.399  23.076  1.00  0.00           O  
-HETATM 1383  H1  HOH A 457      15.144  21.244  24.015  1.00  0.00           H  
-HETATM 1384  H2  HOH A 457      16.015  20.871  22.834  1.00  0.00           H  
-HETATM 1385  O   HOH A 458      13.600  17.338  29.535  1.00  0.00           O  
-HETATM 1386  H1  HOH A 458      14.238  17.951  29.901  1.00  0.00           H  
-HETATM 1387  H2  HOH A 458      13.748  17.374  28.590  1.00  0.00           H  
-HETATM 1388  O   HOH A 459      10.349  16.711  28.408  1.00  0.00           O  
-HETATM 1389  H1  HOH A 459       9.475  17.044  28.206  1.00  0.00           H  
-HETATM 1390  H2  HOH A 459      10.240  16.238  29.234  1.00  0.00           H  
-HETATM 1391  O   HOH A 460      11.256  18.918  29.793  1.00  0.00           O  
-HETATM 1392  H1  HOH A 460      10.928  18.103  29.413  1.00  0.00           H  
-HETATM 1393  H2  HOH A 460      12.204  18.875  29.669  1.00  0.00           H  
-HETATM 1394  O   HOH A 461       8.097  17.628  27.348  1.00  0.00           O  
-HETATM 1395  H1  HOH A 461       7.314  18.102  27.627  1.00  0.00           H  
-HETATM 1396  H2  HOH A 461       7.803  16.723  27.239  1.00  0.00           H  
-HETATM 1397  O   HOH A 462      12.649  18.330  25.393  1.00  0.00           O  
-HETATM 1398  H1  HOH A 462      13.089  18.275  24.545  1.00  0.00           H  
-HETATM 1399  H2  HOH A 462      12.379  19.246  25.464  1.00  0.00           H  
-HETATM 1400  O   HOH A 463      14.512  17.962  23.403  1.00  0.00           O  
-HETATM 1401  H1  HOH A 463      14.451  17.018  23.257  1.00  0.00           H  
-HETATM 1402  H2  HOH A 463      15.292  18.070  23.949  1.00  0.00           H  
-HETATM 1403  O   HOH A 464       5.982  20.046  22.859  1.00  0.00           O  
-HETATM 1404  H1  HOH A 464       5.169  19.672  22.519  1.00  0.00           H  
-HETATM 1405  H2  HOH A 464       6.486  19.291  23.161  1.00  0.00           H  
-HETATM 1406  O   HOH A 465      10.484  16.711  24.098  1.00  0.00           O  
-HETATM 1407  H1  HOH A 465      11.087  17.283  24.572  1.00  0.00           H  
-HETATM 1408  H2  HOH A 465       9.744  17.275  23.875  1.00  0.00           H  
-HETATM 1409  O   HOH A 466      13.628  17.113  19.372  1.00  0.00           O  
-HETATM 1410  H1  HOH A 466      13.823  18.011  19.638  1.00  0.00           H  
-HETATM 1411  H2  HOH A 466      12.841  16.882  19.865  1.00  0.00           H  
-HETATM 1412  O   HOH A 467       1.813  18.459  18.409  1.00  0.00           O  
-HETATM 1413  H1  HOH A 467       2.342  17.672  18.280  1.00  0.00           H  
-HETATM 1414  H2  HOH A 467       2.446  19.138  18.643  1.00  0.00           H  
-HETATM 1415  O   HOH A 468       4.007  18.196  21.464  1.00  0.00           O  
-HETATM 1416  H1  HOH A 468       3.377  17.495  21.631  1.00  0.00           H  
-HETATM 1417  H2  HOH A 468       3.467  18.957  21.247  1.00  0.00           H  
-HETATM 1418  O   HOH A 469       9.640  24.909   4.841  1.00  0.00           O  
-HETATM 1419  H1  HOH A 469       9.559  23.995   4.570  1.00  0.00           H  
-HETATM 1420  H2  HOH A 469       9.226  25.406   4.135  1.00  0.00           H  
-HETATM 1421  O   HOH A 470       7.772  26.687   6.721  1.00  0.00           O  
-HETATM 1422  H1  HOH A 470       6.996  26.207   7.011  1.00  0.00           H  
-HETATM 1423  H2  HOH A 470       8.423  26.008   6.547  1.00  0.00           H  
-HETATM 1424  O   HOH A 471      11.792  31.093   5.501  1.00  0.00           O  
-HETATM 1425  H1  HOH A 471      11.330  30.322   5.830  1.00  0.00           H  
-HETATM 1426  H2  HOH A 471      12.605  31.120   6.007  1.00  0.00           H  
-HETATM 1427  O   HOH A 472       7.212  29.363   6.728  1.00  0.00           O  
-HETATM 1428  H1  HOH A 472       7.143  28.422   6.567  1.00  0.00           H  
-HETATM 1429  H2  HOH A 472       7.974  29.453   7.301  1.00  0.00           H  
-HETATM 1430  O   HOH A 473       8.243  22.170   6.955  1.00  0.00           O  
-HETATM 1431  H1  HOH A 473       8.619  21.297   6.843  1.00  0.00           H  
-HETATM 1432  H2  HOH A 473       8.145  22.506   6.064  1.00  0.00           H  
-HETATM 1433  O   HOH A 474       2.374  20.543   2.417  1.00  0.00           O  
-HETATM 1434  H1  HOH A 474       2.480  21.443   2.724  1.00  0.00           H  
-HETATM 1435  H2  HOH A 474       1.463  20.494   2.127  1.00  0.00           H  
-HETATM 1436  O   HOH A 475      12.025  19.665   3.888  1.00  0.00           O  
-HETATM 1437  H1  HOH A 475      12.846  19.175   3.931  1.00  0.00           H  
-HETATM 1438  H2  HOH A 475      12.059  20.255   4.641  1.00  0.00           H  
-HETATM 1439  O   HOH A 476       4.214  23.511   6.750  1.00  0.00           O  
-HETATM 1440  H1  HOH A 476       4.722  24.009   7.390  1.00  0.00           H  
-HETATM 1441  H2  HOH A 476       4.746  22.735   6.574  1.00  0.00           H  
-HETATM 1442  O   HOH A 477      16.315  21.682  10.453  1.00  0.00           O  
-HETATM 1443  H1  HOH A 477      15.611  22.070   9.934  1.00  0.00           H  
-HETATM 1444  H2  HOH A 477      16.581  22.377  11.055  1.00  0.00           H  
-HETATM 1445  O   HOH A 478       2.498  18.151  11.016  1.00  0.00           O  
-HETATM 1446  H1  HOH A 478       2.500  18.668  10.211  1.00  0.00           H  
-HETATM 1447  H2  HOH A 478       1.668  17.674  10.993  1.00  0.00           H  
-HETATM 1448  O   HOH A 479       8.885  28.263   2.515  1.00  0.00           O  
-HETATM 1449  H1  HOH A 479       8.267  28.728   1.951  1.00  0.00           H  
-HETATM 1450  H2  HOH A 479       9.397  28.956   2.932  1.00  0.00           H  
-HETATM 1451  O   HOH A 480       3.748  27.791   9.193  1.00  0.00           O  
-HETATM 1452  H1  HOH A 480       3.415  28.418   9.835  1.00  0.00           H  
-HETATM 1453  H2  HOH A 480       3.925  28.317   8.414  1.00  0.00           H  
-HETATM 1454  O   HOH A 481      12.262  21.605   6.661  1.00  0.00           O  
-HETATM 1455  H1  HOH A 481      11.557  21.894   7.241  1.00  0.00           H  
-HETATM 1456  H2  HOH A 481      12.623  22.415   6.301  1.00  0.00           H  
-HETATM 1457  O   HOH A 482       2.960  29.759  11.008  1.00  0.00           O  
-HETATM 1458  H1  HOH A 482       3.577  30.434  10.727  1.00  0.00           H  
-HETATM 1459  H2  HOH A 482       2.099  30.168  10.917  1.00  0.00           H  
-HETATM 1460  O   HOH A 483      15.330  21.051   7.052  1.00  0.00           O  
-HETATM 1461  H1  HOH A 483      14.383  21.085   7.183  1.00  0.00           H  
-HETATM 1462  H2  HOH A 483      15.655  21.865   7.437  1.00  0.00           H  
-HETATM 1463  O   HOH A 484       5.862  17.350   5.347  1.00  0.00           O  
-HETATM 1464  H1  HOH A 484       6.170  16.795   4.631  1.00  0.00           H  
-HETATM 1465  H2  HOH A 484       4.932  17.485   5.165  1.00  0.00           H  
-HETATM 1466  O   HOH A 485      12.708  29.789   2.727  1.00  0.00           O  
-HETATM 1467  H1  HOH A 485      12.598  28.846   2.852  1.00  0.00           H  
-HETATM 1468  H2  HOH A 485      12.705  30.150   3.614  1.00  0.00           H  
-HETATM 1469  O   HOH A 486      10.812  27.970   8.967  1.00  0.00           O  
-HETATM 1470  H1  HOH A 486      11.229  27.756   8.132  1.00  0.00           H  
-HETATM 1471  H2  HOH A 486      11.536  28.227   9.537  1.00  0.00           H  
-HETATM 1472  O   HOH A 487       8.250  25.415   2.084  1.00  0.00           O  
-HETATM 1473  H1  HOH A 487       7.323  25.349   2.312  1.00  0.00           H  
-HETATM 1474  H2  HOH A 487       8.403  26.353   1.969  1.00  0.00           H  
-HETATM 1475  O   HOH A 488      14.758  26.369   9.058  1.00  0.00           O  
-HETATM 1476  H1  HOH A 488      13.930  26.438   8.583  1.00  0.00           H  
-HETATM 1477  H2  HOH A 488      15.354  26.954   8.590  1.00  0.00           H  
-HETATM 1478  O   HOH A 489      12.280  26.977   2.587  1.00  0.00           O  
-HETATM 1479  H1  HOH A 489      11.661  26.639   1.940  1.00  0.00           H  
-HETATM 1480  H2  HOH A 489      12.262  26.333   3.295  1.00  0.00           H  
-HETATM 1481  O   HOH A 490      11.723  23.156  10.004  1.00  0.00           O  
-HETATM 1482  H1  HOH A 490      11.310  23.981  10.258  1.00  0.00           H  
-HETATM 1483  H2  HOH A 490      10.990  22.570   9.811  1.00  0.00           H  
-HETATM 1484  O   HOH A 491       3.856  25.942   4.865  1.00  0.00           O  
-HETATM 1485  H1  HOH A 491       3.452  25.229   4.370  1.00  0.00           H  
-HETATM 1486  H2  HOH A 491       3.942  25.597   5.754  1.00  0.00           H  
-HETATM 1487  O   HOH A 492       4.324  29.628   7.029  1.00  0.00           O  
-HETATM 1488  H1  HOH A 492       4.027  29.023   6.350  1.00  0.00           H  
-HETATM 1489  H2  HOH A 492       5.274  29.666   6.918  1.00  0.00           H  
-HETATM 1490  O   HOH A 493       2.569  22.716   8.645  1.00  0.00           O  
-HETATM 1491  H1  HOH A 493       3.120  22.826   7.871  1.00  0.00           H  
-HETATM 1492  H2  HOH A 493       3.083  23.090   9.361  1.00  0.00           H  
-HETATM 1493  O   HOH A 494       3.416  29.367  13.680  1.00  0.00           O  
-HETATM 1494  H1  HOH A 494       2.519  29.591  13.928  1.00  0.00           H  
-HETATM 1495  H2  HOH A 494       3.441  29.490  12.731  1.00  0.00           H  
-HETATM 1496  O   HOH A 495      15.396  30.154  12.921  1.00  0.00           O  
-HETATM 1497  H1  HOH A 495      15.522  29.915  12.003  1.00  0.00           H  
-HETATM 1498  H2  HOH A 495      15.438  29.323  13.393  1.00  0.00           H  
-HETATM 1499  O   HOH A 496       3.023  18.180   5.749  1.00  0.00           O  
-HETATM 1500  H1  HOH A 496       2.580  18.961   5.417  1.00  0.00           H  
-HETATM 1501  H2  HOH A 496       3.581  18.503   6.456  1.00  0.00           H  
-HETATM 1502  O   HOH A 497       7.310  21.047  11.352  1.00  0.00           O  
-HETATM 1503  H1  HOH A 497       6.848  21.255  12.164  1.00  0.00           H  
-HETATM 1504  H2  HOH A 497       6.908  20.233  11.049  1.00  0.00           H  
-HETATM 1505  O   HOH A 498      12.310  22.267  12.482  1.00  0.00           O  
-HETATM 1506  H1  HOH A 498      11.460  21.968  12.803  1.00  0.00           H  
-HETATM 1507  H2  HOH A 498      12.150  22.512  11.570  1.00  0.00           H  
-HETATM 1508  O   HOH A 499       9.405  23.768  14.582  1.00  0.00           O  
-HETATM 1509  H1  HOH A 499       9.731  22.934  14.242  1.00  0.00           H  
-HETATM 1510  H2  HOH A 499      10.193  24.291  14.729  1.00  0.00           H  
-HETATM 1511  O   HOH A 500       5.060  18.724   7.607  1.00  0.00           O  
-HETATM 1512  H1  HOH A 500       5.358  19.631   7.527  1.00  0.00           H  
-HETATM 1513  H2  HOH A 500       5.609  18.236   6.993  1.00  0.00           H  
-HETATM 1514  O   HOH A 501       2.814  23.303   3.477  1.00  0.00           O  
-HETATM 1515  H1  HOH A 501       2.588  23.087   4.381  1.00  0.00           H  
-HETATM 1516  H2  HOH A 501       2.033  23.736   3.131  1.00  0.00           H  
-HETATM 1517  O   HOH A 502      10.044  23.309   2.076  1.00  0.00           O  
-HETATM 1518  H1  HOH A 502       9.445  24.033   1.892  1.00  0.00           H  
-HETATM 1519  H2  HOH A 502      10.592  23.247   1.293  1.00  0.00           H  
-HETATM 1520  O   HOH A 503       5.254  24.202  14.143  1.00  0.00           O  
-HETATM 1521  H1  HOH A 503       5.158  23.261  13.993  1.00  0.00           H  
-HETATM 1522  H2  HOH A 503       6.097  24.423  13.747  1.00  0.00           H  
-HETATM 1523  O   HOH A 504       8.650  21.946   4.106  1.00  0.00           O  
-HETATM 1524  H1  HOH A 504       9.043  22.263   3.293  1.00  0.00           H  
-HETATM 1525  H2  HOH A 504       9.012  21.067   4.220  1.00  0.00           H  
-HETATM 1526  O   HOH A 505       6.960  20.697  15.366  1.00  0.00           O  
-HETATM 1527  H1  HOH A 505       6.270  20.504  16.000  1.00  0.00           H  
-HETATM 1528  H2  HOH A 505       7.703  20.980  15.898  1.00  0.00           H  
-HETATM 1529  O   HOH A 506       9.236  24.536   8.201  1.00  0.00           O  
-HETATM 1530  H1  HOH A 506       8.504  25.045   8.550  1.00  0.00           H  
-HETATM 1531  H2  HOH A 506       8.838  23.719   7.900  1.00  0.00           H  
-HETATM 1532  O   HOH A 507       5.674  21.212   6.606  1.00  0.00           O  
-HETATM 1533  H1  HOH A 507       5.677  20.771   5.757  1.00  0.00           H  
-HETATM 1534  H2  HOH A 507       6.569  21.534   6.714  1.00  0.00           H  
-HETATM 1535  O   HOH A 508       9.699  19.990   7.613  1.00  0.00           O  
-HETATM 1536  H1  HOH A 508       9.716  20.441   8.458  1.00  0.00           H  
-HETATM 1537  H2  HOH A 508       9.450  19.090   7.827  1.00  0.00           H  
-HETATM 1538  O   HOH A 509       5.975  25.272   8.353  1.00  0.00           O  
-HETATM 1539  H1  HOH A 509       6.342  24.798   9.099  1.00  0.00           H  
-HETATM 1540  H2  HOH A 509       5.785  26.146   8.694  1.00  0.00           H  
-HETATM 1541  O   HOH A 510       3.764  24.313  10.671  1.00  0.00           O  
-HETATM 1542  H1  HOH A 510       3.460  25.192  10.896  1.00  0.00           H  
-HETATM 1543  H2  HOH A 510       4.719  24.373  10.707  1.00  0.00           H  
-HETATM 1544  O   HOH A 511      13.051  27.515   7.061  1.00  0.00           O  
-HETATM 1545  H1  HOH A 511      13.771  28.011   6.670  1.00  0.00           H  
-HETATM 1546  H2  HOH A 511      12.850  26.837   6.416  1.00  0.00           H  
-HETATM 1547  O   HOH A 512       8.433  27.586  12.948  1.00  0.00           O  
-HETATM 1548  H1  HOH A 512       8.367  26.666  12.693  1.00  0.00           H  
-HETATM 1549  H2  HOH A 512       7.804  27.684  13.662  1.00  0.00           H  
-HETATM 1550  O   HOH A 513       2.336  28.187   4.906  1.00  0.00           O  
-HETATM 1551  H1  HOH A 513       2.854  27.384   4.852  1.00  0.00           H  
-HETATM 1552  H2  HOH A 513       1.885  28.125   5.748  1.00  0.00           H  
-HETATM 1553  O   HOH A 514       3.022  25.612  14.702  1.00  0.00           O  
-HETATM 1554  H1  HOH A 514       2.722  25.757  13.805  1.00  0.00           H  
-HETATM 1555  H2  HOH A 514       3.793  25.052  14.610  1.00  0.00           H  
-HETATM 1556  O   HOH A 515       8.365  30.408  12.698  1.00  0.00           O  
-HETATM 1557  H1  HOH A 515       8.379  29.477  12.480  1.00  0.00           H  
-HETATM 1558  H2  HOH A 515       7.657  30.494  13.337  1.00  0.00           H  
-HETATM 1559  O   HOH A 516      14.576  27.049  12.045  1.00  0.00           O  
-HETATM 1560  H1  HOH A 516      13.851  27.642  11.848  1.00  0.00           H  
-HETATM 1561  H2  HOH A 516      15.104  27.041  11.246  1.00  0.00           H  
-HETATM 1562  O   HOH A 517      10.106  28.775   5.543  1.00  0.00           O  
-HETATM 1563  H1  HOH A 517      10.458  28.178   4.883  1.00  0.00           H  
-HETATM 1564  H2  HOH A 517       9.222  28.450   5.714  1.00  0.00           H  
-HETATM 1565  O   HOH A 518       6.192  29.535   2.950  1.00  0.00           O  
-HETATM 1566  H1  HOH A 518       6.880  30.082   3.331  1.00  0.00           H  
-HETATM 1567  H2  HOH A 518       5.406  30.079   2.985  1.00  0.00           H  
-HETATM 1568  O   HOH A 519       5.495  26.540   2.563  1.00  0.00           O  
-HETATM 1569  H1  HOH A 519       5.951  27.350   2.789  1.00  0.00           H  
-HETATM 1570  H2  HOH A 519       5.144  26.222   3.395  1.00  0.00           H  
-HETATM 1571  O   HOH A 520       9.072  30.053   8.510  1.00  0.00           O  
-HETATM 1572  H1  HOH A 520       9.714  29.353   8.623  1.00  0.00           H  
-HETATM 1573  H2  HOH A 520       9.597  30.833   8.329  1.00  0.00           H  
-HETATM 1574  O   HOH A 521       9.890  21.135  10.246  1.00  0.00           O  
-HETATM 1575  H1  HOH A 521      10.258  20.314  10.574  1.00  0.00           H  
-HETATM 1576  H2  HOH A 521       9.029  21.195  10.661  1.00  0.00           H  
-HETATM 1577  O   HOH A 522       5.224  22.369   2.470  1.00  0.00           O  
-HETATM 1578  H1  HOH A 522       4.516  22.838   2.912  1.00  0.00           H  
-HETATM 1579  H2  HOH A 522       5.509  21.711   3.105  1.00  0.00           H  
-HETATM 1580  O   HOH A 523       6.850  23.789  10.470  1.00  0.00           O  
-HETATM 1581  H1  HOH A 523       7.348  24.263  11.135  1.00  0.00           H  
-HETATM 1582  H2  HOH A 523       6.992  22.865  10.677  1.00  0.00           H  
-HETATM 1583  O   HOH A 524       9.256  19.094   3.910  1.00  0.00           O  
-HETATM 1584  H1  HOH A 524       9.132  19.113   2.961  1.00  0.00           H  
-HETATM 1585  H2  HOH A 524      10.204  19.142   4.030  1.00  0.00           H  
-HETATM 1586  O   HOH A 525      14.056  20.005  11.312  1.00  0.00           O  
-HETATM 1587  H1  HOH A 525      13.554  20.746  11.652  1.00  0.00           H  
-HETATM 1588  H2  HOH A 525      14.872  20.394  10.996  1.00  0.00           H  
-HETATM 1589  O   HOH A 526      12.349  25.249   4.759  1.00  0.00           O  
-HETATM 1590  H1  HOH A 526      11.408  25.264   4.933  1.00  0.00           H  
-HETATM 1591  H2  HOH A 526      12.663  24.462   5.205  1.00  0.00           H  
-HETATM 1592  O   HOH A 527       9.665  29.805  15.242  1.00  0.00           O  
-HETATM 1593  H1  HOH A 527       9.059  29.828  14.501  1.00  0.00           H  
-HETATM 1594  H2  HOH A 527       9.361  29.074  15.779  1.00  0.00           H  
-HETATM 1595  O   HOH A 528       5.602  27.592  13.771  1.00  0.00           O  
-HETATM 1596  H1  HOH A 528       4.837  28.160  13.687  1.00  0.00           H  
-HETATM 1597  H2  HOH A 528       5.784  27.299  12.878  1.00  0.00           H  
-HETATM 1598  O   HOH A 529      12.745  29.322  14.329  1.00  0.00           O  
-HETATM 1599  H1  HOH A 529      13.486  29.660  13.826  1.00  0.00           H  
-HETATM 1600  H2  HOH A 529      11.982  29.492  13.776  1.00  0.00           H  
-HETATM 1601  O   HOH A 530       2.521  22.907  13.100  1.00  0.00           O  
-HETATM 1602  H1  HOH A 530       1.991  22.416  12.473  1.00  0.00           H  
-HETATM 1603  H2  HOH A 530       3.190  23.335  12.566  1.00  0.00           H  
-HETATM 1604  O   HOH A 531      11.419  27.374  12.864  1.00  0.00           O  
-HETATM 1605  H1  HOH A 531      11.833  27.528  13.714  1.00  0.00           H  
-HETATM 1606  H2  HOH A 531      10.484  27.499  13.027  1.00  0.00           H  
-HETATM 1607  O   HOH A 532      11.891  24.713  14.868  1.00  0.00           O  
-HETATM 1608  H1  HOH A 532      12.474  23.959  14.780  1.00  0.00           H  
-HETATM 1609  H2  HOH A 532      12.068  25.244  14.092  1.00  0.00           H  
-HETATM 1610  O   HOH A 533       3.009  19.873  13.180  1.00  0.00           O  
-HETATM 1611  H1  HOH A 533       2.914  19.255  12.455  1.00  0.00           H  
-HETATM 1612  H2  HOH A 533       2.428  20.600  12.953  1.00  0.00           H  
-HETATM 1613  O   HOH A 534       5.775  18.430  10.213  1.00  0.00           O  
-HETATM 1614  H1  HOH A 534       5.327  18.453   9.367  1.00  0.00           H  
-HETATM 1615  H2  HOH A 534       5.141  18.032  10.810  1.00  0.00           H  
-HETATM 1616  O   HOH A 535       6.181  27.326  10.834  1.00  0.00           O  
-HETATM 1617  H1  HOH A 535       6.600  28.169  10.662  1.00  0.00           H  
-HETATM 1618  H2  HOH A 535       5.262  27.463  10.605  1.00  0.00           H  
-HETATM 1619  O   HOH A 536       8.517  25.057  12.218  1.00  0.00           O  
-HETATM 1620  H1  HOH A 536       8.637  24.462  12.957  1.00  0.00           H  
-HETATM 1621  H2  HOH A 536       9.377  25.094  11.798  1.00  0.00           H  
-HETATM 1622  O   HOH A 537      10.856  25.611  10.794  1.00  0.00           O  
-HETATM 1623  H1  HOH A 537      10.329  26.135  10.191  1.00  0.00           H  
-HETATM 1624  H2  HOH A 537      11.199  26.244  11.425  1.00  0.00           H  
-HETATM 1625  O   HOH A 538       5.284  21.600  13.475  1.00  0.00           O  
-HETATM 1626  H1  HOH A 538       5.874  21.291  14.163  1.00  0.00           H  
-HETATM 1627  H2  HOH A 538       4.466  21.128  13.631  1.00  0.00           H  
-HETATM 1628  O   HOH A 539      10.103  21.216  13.709  1.00  0.00           O  
-HETATM 1629  H1  HOH A 539       9.415  20.554  13.644  1.00  0.00           H  
-HETATM 1630  H2  HOH A 539      10.824  20.770  14.154  1.00  0.00           H  
-HETATM 1631  O   HOH A 540       2.887  30.525   3.172  1.00  0.00           O  
-HETATM 1632  H1  HOH A 540       2.586  30.401   4.072  1.00  0.00           H  
-HETATM 1633  H2  HOH A 540       2.780  29.665   2.764  1.00  0.00           H  
-HETATM 1634  O   HOH A 541      16.118  27.904   5.222  1.00  0.00           O  
-HETATM 1635  H1  HOH A 541      16.488  27.121   4.816  1.00  0.00           H  
-HETATM 1636  H2  HOH A 541      16.758  28.593   5.044  1.00  0.00           H  
-HETATM 1637  O   HOH A 542      13.101  29.288  10.635  1.00  0.00           O  
-HETATM 1638  H1  HOH A 542      12.287  29.717  10.898  1.00  0.00           H  
-HETATM 1639  H2  HOH A 542      13.508  29.900  10.022  1.00  0.00           H  
-HETATM 1640  O   HOH A 543      15.060  25.279   2.528  1.00  0.00           O  
-HETATM 1641  H1  HOH A 543      14.684  24.512   2.096  1.00  0.00           H  
-HETATM 1642  H2  HOH A 543      14.330  25.662   3.016  1.00  0.00           H  
-HETATM 1643  O   HOH A 544      14.450  24.426  12.162  1.00  0.00           O  
-HETATM 1644  H1  HOH A 544      14.219  24.198  11.262  1.00  0.00           H  
-HETATM 1645  H2  HOH A 544      14.710  25.346  12.117  1.00  0.00           H  
-HETATM 1646  O   HOH A 545      14.335  23.505   5.829  1.00  0.00           O  
-HETATM 1647  H1  HOH A 545      14.859  23.011   5.198  1.00  0.00           H  
-HETATM 1648  H2  HOH A 545      14.921  23.640   6.574  1.00  0.00           H  
-HETATM 1649  O   HOH A 546      14.514  23.589   9.351  1.00  0.00           O  
-HETATM 1650  H1  HOH A 546      13.564  23.555   9.466  1.00  0.00           H  
-HETATM 1651  H2  HOH A 546      14.695  24.499   9.116  1.00  0.00           H  
-HETATM 1652  O   HOH A 547      13.825  22.762   1.768  1.00  0.00           O  
-HETATM 1653  H1  HOH A 547      14.321  22.530   2.553  1.00  0.00           H  
-HETATM 1654  H2  HOH A 547      13.627  21.924   1.352  1.00  0.00           H  
-HETATM 1655  O   HOH A 548      15.254  21.399   4.302  1.00  0.00           O  
-HETATM 1656  H1  HOH A 548      15.144  21.244   5.240  1.00  0.00           H  
-HETATM 1657  H2  HOH A 548      16.015  20.871   4.060  1.00  0.00           H  
-HETATM 1658  O   HOH A 549      13.600  17.338  10.760  1.00  0.00           O  
-HETATM 1659  H1  HOH A 549      14.238  17.951  11.126  1.00  0.00           H  
-HETATM 1660  H2  HOH A 549      13.748  17.374   9.815  1.00  0.00           H  
-HETATM 1661  O   HOH A 550       6.971  18.491  13.668  1.00  0.00           O  
-HETATM 1662  H1  HOH A 550       6.910  19.083  14.417  1.00  0.00           H  
-HETATM 1663  H2  HOH A 550       7.911  18.383  13.523  1.00  0.00           H  
-HETATM 1664  O   HOH A 551       9.608  18.148  13.307  1.00  0.00           O  
-HETATM 1665  H1  HOH A 551      10.222  18.465  12.645  1.00  0.00           H  
-HETATM 1666  H2  HOH A 551      10.153  17.662  13.927  1.00  0.00           H  
-HETATM 1667  O   HOH A 552      10.349  16.711   9.634  1.00  0.00           O  
-HETATM 1668  H1  HOH A 552       9.475  17.044   9.431  1.00  0.00           H  
-HETATM 1669  H2  HOH A 552      10.240  16.238  10.459  1.00  0.00           H  
-HETATM 1670  O   HOH A 553      11.256  18.918  11.018  1.00  0.00           O  
-HETATM 1671  H1  HOH A 553      10.928  18.103  10.638  1.00  0.00           H  
-HETATM 1672  H2  HOH A 553      12.204  18.875  10.895  1.00  0.00           H  
-HETATM 1673  O   HOH A 554       8.097  17.628   8.573  1.00  0.00           O  
-HETATM 1674  H1  HOH A 554       7.314  18.102   8.853  1.00  0.00           H  
-HETATM 1675  H2  HOH A 554       7.803  16.723   8.465  1.00  0.00           H  
-HETATM 1676  O   HOH A 555      12.649  18.330   6.618  1.00  0.00           O  
-HETATM 1677  H1  HOH A 555      13.089  18.275   5.770  1.00  0.00           H  
-HETATM 1678  H2  HOH A 555      12.379  19.246   6.689  1.00  0.00           H  
-HETATM 1679  O   HOH A 556      14.512  17.962   4.629  1.00  0.00           O  
-HETATM 1680  H1  HOH A 556      14.451  17.018   4.482  1.00  0.00           H  
-HETATM 1681  H2  HOH A 556      15.292  18.070   5.174  1.00  0.00           H  
-HETATM 1682  O   HOH A 557       5.982  20.046   4.085  1.00  0.00           O  
-HETATM 1683  H1  HOH A 557       5.169  19.672   3.745  1.00  0.00           H  
-HETATM 1684  H2  HOH A 557       6.486  19.291   4.387  1.00  0.00           H  
-HETATM 1685  O   HOH A 558      10.484  16.711   5.323  1.00  0.00           O  
-HETATM 1686  H1  HOH A 558      11.087  17.283   5.798  1.00  0.00           H  
-HETATM 1687  H2  HOH A 558       9.744  17.275   5.101  1.00  0.00           H  
-HETATM 1688  O   HOH A 559       4.007  18.196   2.689  1.00  0.00           O  
-HETATM 1689  H1  HOH A 559       3.377  17.495   2.856  1.00  0.00           H  
-HETATM 1690  H2  HOH A 559       3.467  18.957   2.473  1.00  0.00           H  
-HETATM 1691  O   HOH A 560       4.132  17.475  15.125  1.00  0.00           O  
-HETATM 1692  H1  HOH A 560       3.851  17.978  14.361  1.00  0.00           H  
-HETATM 1693  H2  HOH A 560       4.514  16.677  14.759  1.00  0.00           H  
-HETATM 1694  O   HOH A 561      10.734  16.890  15.703  1.00  0.00           O  
-HETATM 1695  H1  HOH A 561      10.621  17.210  16.598  1.00  0.00           H  
-HETATM 1696  H2  HOH A 561      11.551  17.291  15.406  1.00  0.00           H  
-HETATM 1697  O   HOH A 562       9.640   6.135  23.615  1.00  0.00           O  
-HETATM 1698  H1  HOH A 562       9.559   5.221  23.344  1.00  0.00           H  
-HETATM 1699  H2  HOH A 562       9.226   6.632  22.909  1.00  0.00           H  
-HETATM 1700  O   HOH A 563       7.772   7.913  25.496  1.00  0.00           O  
-HETATM 1701  H1  HOH A 563       6.996   7.433  25.786  1.00  0.00           H  
-HETATM 1702  H2  HOH A 563       8.423   7.234  25.321  1.00  0.00           H  
-HETATM 1703  O   HOH A 564      11.792  12.319  24.276  1.00  0.00           O  
-HETATM 1704  H1  HOH A 564      11.330  11.548  24.604  1.00  0.00           H  
-HETATM 1705  H2  HOH A 564      12.605  12.346  24.781  1.00  0.00           H  
-HETATM 1706  O   HOH A 565       1.768  12.259  26.569  1.00  0.00           O  
-HETATM 1707  H1  HOH A 565       2.071  11.369  26.390  1.00  0.00           H  
-HETATM 1708  H2  HOH A 565       2.513  12.816  26.341  1.00  0.00           H  
-HETATM 1709  O   HOH A 566       8.019  14.605  23.896  1.00  0.00           O  
-HETATM 1710  H1  HOH A 566       7.400  15.061  23.326  1.00  0.00           H  
-HETATM 1711  H2  HOH A 566       8.874  14.760  23.495  1.00  0.00           H  
-HETATM 1712  O   HOH A 567       7.212  10.589  25.503  1.00  0.00           O  
-HETATM 1713  H1  HOH A 567       7.143   9.648  25.342  1.00  0.00           H  
-HETATM 1714  H2  HOH A 567       7.974  10.679  26.075  1.00  0.00           H  
-HETATM 1715  O   HOH A 568       8.243   3.396  25.730  1.00  0.00           O  
-HETATM 1716  H1  HOH A 568       8.619   2.523  25.617  1.00  0.00           H  
-HETATM 1717  H2  HOH A 568       8.145   3.732  24.839  1.00  0.00           H  
-HETATM 1718  O   HOH A 569       2.374   1.768  21.191  1.00  0.00           O  
-HETATM 1719  H1  HOH A 569       2.480   2.669  21.498  1.00  0.00           H  
-HETATM 1720  H2  HOH A 569       1.463   1.720  20.901  1.00  0.00           H  
-HETATM 1721  O   HOH A 570       4.214   4.737  25.524  1.00  0.00           O  
-HETATM 1722  H1  HOH A 570       4.722   5.235  26.165  1.00  0.00           H  
-HETATM 1723  H2  HOH A 570       4.746   3.960  25.348  1.00  0.00           H  
-HETATM 1724  O   HOH A 571      16.315   2.907  29.227  1.00  0.00           O  
-HETATM 1725  H1  HOH A 571      15.611   3.296  28.708  1.00  0.00           H  
-HETATM 1726  H2  HOH A 571      16.581   3.602  29.829  1.00  0.00           H  
-HETATM 1727  O   HOH A 572       8.885   9.489  21.289  1.00  0.00           O  
-HETATM 1728  H1  HOH A 572       8.267   9.954  20.726  1.00  0.00           H  
-HETATM 1729  H2  HOH A 572       9.397  10.181  21.706  1.00  0.00           H  
-HETATM 1730  O   HOH A 573       3.748   9.016  27.968  1.00  0.00           O  
-HETATM 1731  H1  HOH A 573       3.415   9.643  28.610  1.00  0.00           H  
-HETATM 1732  H2  HOH A 573       3.925   9.542  27.188  1.00  0.00           H  
-HETATM 1733  O   HOH A 574      12.262   2.831  25.435  1.00  0.00           O  
-HETATM 1734  H1  HOH A 574      11.557   3.119  26.016  1.00  0.00           H  
-HETATM 1735  H2  HOH A 574      12.623   3.641  25.075  1.00  0.00           H  
-HETATM 1736  O   HOH A 575       2.960  10.984  29.783  1.00  0.00           O  
-HETATM 1737  H1  HOH A 575       3.577  11.659  29.501  1.00  0.00           H  
-HETATM 1738  H2  HOH A 575       2.099  11.393  29.691  1.00  0.00           H  
-HETATM 1739  O   HOH A 576      13.878  12.448  27.698  1.00  0.00           O  
-HETATM 1740  H1  HOH A 576      13.194  13.118  27.690  1.00  0.00           H  
-HETATM 1741  H2  HOH A 576      14.417  12.646  26.933  1.00  0.00           H  
-HETATM 1742  O   HOH A 577      15.330   2.276  25.826  1.00  0.00           O  
-HETATM 1743  H1  HOH A 577      14.383   2.310  25.958  1.00  0.00           H  
-HETATM 1744  H2  HOH A 577      15.655   3.090  26.211  1.00  0.00           H  
-HETATM 1745  O   HOH A 578      11.414  14.293  26.413  1.00  0.00           O  
-HETATM 1746  H1  HOH A 578      11.426  13.889  25.545  1.00  0.00           H  
-HETATM 1747  H2  HOH A 578      10.861  15.067  26.309  1.00  0.00           H  
-HETATM 1748  O   HOH A 579      12.708  11.014  21.502  1.00  0.00           O  
-HETATM 1749  H1  HOH A 579      12.598  10.072  21.627  1.00  0.00           H  
-HETATM 1750  H2  HOH A 579      12.705  11.376  22.388  1.00  0.00           H  
-HETATM 1751  O   HOH A 580      10.812   9.196  27.741  1.00  0.00           O  
-HETATM 1752  H1  HOH A 580      11.229   8.982  26.906  1.00  0.00           H  
-HETATM 1753  H2  HOH A 580      11.536   9.453  28.312  1.00  0.00           H  
-HETATM 1754  O   HOH A 581       8.250   6.641  20.858  1.00  0.00           O  
-HETATM 1755  H1  HOH A 581       7.323   6.575  21.087  1.00  0.00           H  
-HETATM 1756  H2  HOH A 581       8.403   7.579  20.743  1.00  0.00           H  
-HETATM 1757  O   HOH A 582       8.237   2.913  17.855  1.00  0.00           O  
-HETATM 1758  H1  HOH A 582       7.298   3.074  17.940  1.00  0.00           H  
-HETATM 1759  H2  HOH A 582       8.556   3.631  17.308  1.00  0.00           H  
-HETATM 1760  O   HOH A 583      14.758   7.594  27.832  1.00  0.00           O  
-HETATM 1761  H1  HOH A 583      13.930   7.664  27.357  1.00  0.00           H  
-HETATM 1762  H2  HOH A 583      15.354   8.180  27.364  1.00  0.00           H  
-HETATM 1763  O   HOH A 584      12.280   8.203  21.361  1.00  0.00           O  
-HETATM 1764  H1  HOH A 584      11.661   7.865  20.714  1.00  0.00           H  
-HETATM 1765  H2  HOH A 584      12.262   7.559  22.069  1.00  0.00           H  
-HETATM 1766  O   HOH A 585      11.723   4.381  28.778  1.00  0.00           O  
-HETATM 1767  H1  HOH A 585      11.310   5.207  29.032  1.00  0.00           H  
-HETATM 1768  H2  HOH A 585      10.990   3.796  28.586  1.00  0.00           H  
-HETATM 1769  O   HOH A 586       3.856   7.167  23.640  1.00  0.00           O  
-HETATM 1770  H1  HOH A 586       3.452   6.455  23.144  1.00  0.00           H  
-HETATM 1771  H2  HOH A 586       3.942   6.823  24.529  1.00  0.00           H  
-HETATM 1772  O   HOH A 587       4.324  10.854  25.804  1.00  0.00           O  
-HETATM 1773  H1  HOH A 587       4.027  10.249  25.125  1.00  0.00           H  
-HETATM 1774  H2  HOH A 587       5.274  10.892  25.693  1.00  0.00           H  
-HETATM 1775  O   HOH A 588       2.569   3.942  27.420  1.00  0.00           O  
-HETATM 1776  H1  HOH A 588       3.120   4.051  26.645  1.00  0.00           H  
-HETATM 1777  H2  HOH A 588       3.083   4.315  28.135  1.00  0.00           H  
-HETATM 1778  O   HOH A 589      12.413  14.427  29.466  1.00  0.00           O  
-HETATM 1779  H1  HOH A 589      11.936  15.235  29.273  1.00  0.00           H  
-HETATM 1780  H2  HOH A 589      11.729  13.775  29.619  1.00  0.00           H  
-HETATM 1781  O   HOH A 590      10.456   7.442  18.369  1.00  0.00           O  
-HETATM 1782  H1  HOH A 590      10.896   6.604  18.222  1.00  0.00           H  
-HETATM 1783  H2  HOH A 590      11.169   8.075  18.455  1.00  0.00           H  
-HETATM 1784  O   HOH A 591       8.566  12.381  22.337  1.00  0.00           O  
-HETATM 1785  H1  HOH A 591       9.006  13.124  21.922  1.00  0.00           H  
-HETATM 1786  H2  HOH A 591       8.505  12.624  23.261  1.00  0.00           H  
-HETATM 1787  O   HOH A 592      11.233  15.368  19.693  1.00  0.00           O  
-HETATM 1788  H1  HOH A 592      11.073  15.078  20.591  1.00  0.00           H  
-HETATM 1789  H2  HOH A 592      11.068  14.592  19.158  1.00  0.00           H  
-HETATM 1790  O   HOH A 593       3.712  15.148  21.470  1.00  0.00           O  
-HETATM 1791  H1  HOH A 593       3.536  14.232  21.257  1.00  0.00           H  
-HETATM 1792  H2  HOH A 593       2.857  15.507  21.710  1.00  0.00           H  
-HETATM 1793  O   HOH A 594      10.936  12.877  18.253  1.00  0.00           O  
-HETATM 1794  H1  HOH A 594      10.242  12.875  17.593  1.00  0.00           H  
-HETATM 1795  H2  HOH A 594      11.678  12.453  17.822  1.00  0.00           H  
-HETATM 1796  O   HOH A 595      10.501  14.503  22.328  1.00  0.00           O  
-HETATM 1797  H1  HOH A 595      10.956  13.722  22.642  1.00  0.00           H  
-HETATM 1798  H2  HOH A 595      10.840  15.214  22.872  1.00  0.00           H  
-HETATM 1799  O   HOH A 596       2.814   4.529  22.251  1.00  0.00           O  
-HETATM 1800  H1  HOH A 596       2.588   4.312  23.156  1.00  0.00           H  
-HETATM 1801  H2  HOH A 596       2.033   4.962  21.906  1.00  0.00           H  
-HETATM 1802  O   HOH A 597      10.044   4.535  20.850  1.00  0.00           O  
-HETATM 1803  H1  HOH A 597       9.445   5.259  20.666  1.00  0.00           H  
-HETATM 1804  H2  HOH A 597      10.592   4.473  20.068  1.00  0.00           H  
-HETATM 1805  O   HOH A 598       8.650   3.171  22.880  1.00  0.00           O  
-HETATM 1806  H1  HOH A 598       9.043   3.489  22.067  1.00  0.00           H  
-HETATM 1807  H2  HOH A 598       9.012   2.293  22.995  1.00  0.00           H  
-HETATM 1808  O   HOH A 599       9.236   5.762  26.975  1.00  0.00           O  
-HETATM 1809  H1  HOH A 599       8.504   6.271  27.324  1.00  0.00           H  
-HETATM 1810  H2  HOH A 599       8.838   4.945  26.674  1.00  0.00           H  
-HETATM 1811  O   HOH A 600       5.674   2.437  25.381  1.00  0.00           O  
-HETATM 1812  H1  HOH A 600       5.677   1.996  24.531  1.00  0.00           H  
-HETATM 1813  H2  HOH A 600       6.569   2.759  25.488  1.00  0.00           H  
-HETATM 1814  O   HOH A 601       5.736   3.439  18.371  1.00  0.00           O  
-HETATM 1815  H1  HOH A 601       5.857   3.397  19.320  1.00  0.00           H  
-HETATM 1816  H2  HOH A 601       5.351   4.301  18.216  1.00  0.00           H  
-HETATM 1817  O   HOH A 602       4.748   5.749  17.770  1.00  0.00           O  
-HETATM 1818  H1  HOH A 602       4.180   5.301  17.143  1.00  0.00           H  
-HETATM 1819  H2  HOH A 602       5.457   6.108  17.236  1.00  0.00           H  
-HETATM 1820  O   HOH A 603       5.975   6.498  27.127  1.00  0.00           O  
-HETATM 1821  H1  HOH A 603       6.342   6.023  27.873  1.00  0.00           H  
-HETATM 1822  H2  HOH A 603       5.785   7.372  27.468  1.00  0.00           H  
-HETATM 1823  O   HOH A 604       3.764   5.538  29.446  1.00  0.00           O  
-HETATM 1824  H1  HOH A 604       3.460   6.418  29.671  1.00  0.00           H  
-HETATM 1825  H2  HOH A 604       4.719   5.598  29.481  1.00  0.00           H  
-HETATM 1826  O   HOH A 605       2.293   9.745  20.042  1.00  0.00           O  
-HETATM 1827  H1  HOH A 605       1.519   9.204  19.882  1.00  0.00           H  
-HETATM 1828  H2  HOH A 605       3.022   9.225  19.704  1.00  0.00           H  
-HETATM 1829  O   HOH A 606      13.051   8.741  25.835  1.00  0.00           O  
-HETATM 1830  H1  HOH A 606      13.771   9.237  25.445  1.00  0.00           H  
-HETATM 1831  H2  HOH A 606      12.850   8.063  25.190  1.00  0.00           H  
-HETATM 1832  O   HOH A 607      11.227   4.507  18.274  1.00  0.00           O  
-HETATM 1833  H1  HOH A 607      12.115   4.819  18.099  1.00  0.00           H  
-HETATM 1834  H2  HOH A 607      11.198   3.634  17.882  1.00  0.00           H  
-HETATM 1835  O   HOH A 608       2.336   9.413  23.680  1.00  0.00           O  
-HETATM 1836  H1  HOH A 608       2.854   8.609  23.626  1.00  0.00           H  
-HETATM 1837  H2  HOH A 608       1.885   9.351  24.522  1.00  0.00           H  
-HETATM 1838  O   HOH A 609       7.223  10.679  18.953  1.00  0.00           O  
-HETATM 1839  H1  HOH A 609       7.565  11.423  18.457  1.00  0.00           H  
-HETATM 1840  H2  HOH A 609       6.395  10.992  19.315  1.00  0.00           H  
-HETATM 1841  O   HOH A 610      13.499   5.818  17.742  1.00  0.00           O  
-HETATM 1842  H1  HOH A 610      13.415   6.249  16.892  1.00  0.00           H  
-HETATM 1843  H2  HOH A 610      14.218   6.278  18.175  1.00  0.00           H  
-HETATM 1844  O   HOH A 611      14.527  12.672  20.470  1.00  0.00           O  
-HETATM 1845  H1  HOH A 611      13.885  12.018  20.745  1.00  0.00           H  
-HETATM 1846  H2  HOH A 611      14.140  13.078  19.694  1.00  0.00           H  
-HETATM 1847  O   HOH A 612      10.106  10.001  24.318  1.00  0.00           O  
-HETATM 1848  H1  HOH A 612      10.458   9.404  23.658  1.00  0.00           H  
-HETATM 1849  H2  HOH A 612       9.222   9.675  24.488  1.00  0.00           H  
-HETATM 1850  O   HOH A 613       6.192  10.761  21.725  1.00  0.00           O  
-HETATM 1851  H1  HOH A 613       6.880  11.308  22.105  1.00  0.00           H  
-HETATM 1852  H2  HOH A 613       5.406  11.305  21.760  1.00  0.00           H  
-HETATM 1853  O   HOH A 614       5.495   7.765  21.337  1.00  0.00           O  
-HETATM 1854  H1  HOH A 614       5.951   8.576  21.563  1.00  0.00           H  
-HETATM 1855  H2  HOH A 614       5.144   7.447  22.169  1.00  0.00           H  
-HETATM 1856  O   HOH A 615       7.798  13.276  28.566  1.00  0.00           O  
-HETATM 1857  H1  HOH A 615       8.443  13.482  29.244  1.00  0.00           H  
-HETATM 1858  H2  HOH A 615       8.161  12.515  28.113  1.00  0.00           H  
-HETATM 1859  O   HOH A 616       9.072  11.279  27.284  1.00  0.00           O  
-HETATM 1860  H1  HOH A 616       9.714  10.578  27.397  1.00  0.00           H  
-HETATM 1861  H2  HOH A 616       9.597  12.059  27.104  1.00  0.00           H  
-HETATM 1862  O   HOH A 617      12.499   9.481  18.669  1.00  0.00           O  
-HETATM 1863  H1  HOH A 617      12.211   9.942  19.457  1.00  0.00           H  
-HETATM 1864  H2  HOH A 617      13.294   9.021  18.938  1.00  0.00           H  
-HETATM 1865  O   HOH A 618       4.716  12.974  18.600  1.00  0.00           O  
-HETATM 1866  H1  HOH A 618       4.707  13.707  17.984  1.00  0.00           H  
-HETATM 1867  H2  HOH A 618       3.795  12.727  18.692  1.00  0.00           H  
-HETATM 1868  O   HOH A 619       9.890   2.360  29.020  1.00  0.00           O  
-HETATM 1869  H1  HOH A 619      10.258   1.540  29.348  1.00  0.00           H  
-HETATM 1870  H2  HOH A 619       9.029   2.420  29.436  1.00  0.00           H  
-HETATM 1871  O   HOH A 620       7.702  13.037  17.262  1.00  0.00           O  
-HETATM 1872  H1  HOH A 620       7.803  12.833  16.333  1.00  0.00           H  
-HETATM 1873  H2  HOH A 620       6.802  12.782  17.467  1.00  0.00           H  
-HETATM 1874  O   HOH A 621       5.224   3.595  21.245  1.00  0.00           O  
-HETATM 1875  H1  HOH A 621       4.516   4.063  21.686  1.00  0.00           H  
-HETATM 1876  H2  HOH A 621       5.509   2.937  21.879  1.00  0.00           H  
-HETATM 1877  O   HOH A 622       6.850   5.014  29.244  1.00  0.00           O  
-HETATM 1878  H1  HOH A 622       7.348   5.489  29.909  1.00  0.00           H  
-HETATM 1879  H2  HOH A 622       6.992   4.091  29.451  1.00  0.00           H  
-HETATM 1880  O   HOH A 623       6.343  15.555  21.957  1.00  0.00           O  
-HETATM 1881  H1  HOH A 623       6.598  15.517  21.035  1.00  0.00           H  
-HETATM 1882  H2  HOH A 623       5.395  15.429  21.950  1.00  0.00           H  
-HETATM 1883  O   HOH A 624       3.428   1.903  18.620  1.00  0.00           O  
-HETATM 1884  H1  HOH A 624       4.277   2.340  18.554  1.00  0.00           H  
-HETATM 1885  H2  HOH A 624       3.061   2.215  19.447  1.00  0.00           H  
-HETATM 1886  O   HOH A 625      12.349   6.474  23.533  1.00  0.00           O  
-HETATM 1887  H1  HOH A 625      11.408   6.489  23.708  1.00  0.00           H  
-HETATM 1888  H2  HOH A 625      12.663   5.688  23.979  1.00  0.00           H  
-HETATM 1889  O   HOH A 626       2.327   8.156  17.093  1.00  0.00           O  
-HETATM 1890  H1  HOH A 626       3.093   8.044  17.656  1.00  0.00           H  
-HETATM 1891  H2  HOH A 626       2.404   7.460  16.441  1.00  0.00           H  
-HETATM 1892  O   HOH A 627      14.351  13.645  25.208  1.00  0.00           O  
-HETATM 1893  H1  HOH A 627      14.476  14.468  25.681  1.00  0.00           H  
-HETATM 1894  H2  HOH A 627      15.218  13.434  24.861  1.00  0.00           H  
-HETATM 1895  O   HOH A 628       1.823  15.738  24.880  1.00  0.00           O  
-HETATM 1896  H1  HOH A 628       2.559  15.190  25.151  1.00  0.00           H  
-HETATM 1897  H2  HOH A 628       2.207  16.604  24.741  1.00  0.00           H  
-HETATM 1898  O   HOH A 629       4.933  14.911  16.703  1.00  0.00           O  
-HETATM 1899  H1  HOH A 629       5.726  15.200  16.251  1.00  0.00           H  
-HETATM 1900  H2  HOH A 629       4.414  14.481  16.024  1.00  0.00           H  
-HETATM 1901  O   HOH A 630       5.451  10.132  16.567  1.00  0.00           O  
-HETATM 1902  H1  HOH A 630       5.346   9.517  17.293  1.00  0.00           H  
-HETATM 1903  H2  HOH A 630       5.283   9.608  15.783  1.00  0.00           H  
-HETATM 1904  O   HOH A 631       8.691   9.194  17.171  1.00  0.00           O  
-HETATM 1905  H1  HOH A 631       8.142   9.641  17.815  1.00  0.00           H  
-HETATM 1906  H2  HOH A 631       9.313   8.689  17.695  1.00  0.00           H  
-HETATM 1907  O   HOH A 632       4.359   8.153  19.068  1.00  0.00           O  
-HETATM 1908  H1  HOH A 632       4.780   7.987  19.911  1.00  0.00           H  
-HETATM 1909  H2  HOH A 632       4.484   7.343  18.573  1.00  0.00           H  
-HETATM 1910  O   HOH A 633       6.871   7.177  16.315  1.00  0.00           O  
-HETATM 1911  H1  HOH A 633       7.392   6.462  15.949  1.00  0.00           H  
-HETATM 1912  H2  HOH A 633       7.518   7.815  16.615  1.00  0.00           H  
-HETATM 1913  O   HOH A 634       6.181   8.551  29.608  1.00  0.00           O  
-HETATM 1914  H1  HOH A 634       6.600   9.395  29.436  1.00  0.00           H  
-HETATM 1915  H2  HOH A 634       5.262   8.689  29.379  1.00  0.00           H  
-HETATM 1916  O   HOH A 635      10.856   6.837  29.568  1.00  0.00           O  
-HETATM 1917  H1  HOH A 635      10.329   7.361  28.965  1.00  0.00           H  
-HETATM 1918  H2  HOH A 635      11.199   7.470  30.199  1.00  0.00           H  
-HETATM 1919  O   HOH A 636       3.255   4.226  16.013  1.00  0.00           O  
-HETATM 1920  H1  HOH A 636       3.054   3.363  16.375  1.00  0.00           H  
-HETATM 1921  H2  HOH A 636       3.084   4.139  15.076  1.00  0.00           H  
-HETATM 1922  O   HOH A 637       7.436  15.258  18.605  1.00  0.00           O  
-HETATM 1923  H1  HOH A 637       8.331  15.596  18.627  1.00  0.00           H  
-HETATM 1924  H2  HOH A 637       7.468  14.536  17.978  1.00  0.00           H  
-HETATM 1925  O   HOH A 638       2.887  11.750  21.946  1.00  0.00           O  
-HETATM 1926  H1  HOH A 638       2.586  11.627  22.847  1.00  0.00           H  
-HETATM 1927  H2  HOH A 638       2.780  10.891  21.538  1.00  0.00           H  
-HETATM 1928  O   HOH A 639      15.112   8.275  19.152  1.00  0.00           O  
-HETATM 1929  H1  HOH A 639      15.873   8.844  19.258  1.00  0.00           H  
-HETATM 1930  H2  HOH A 639      15.127   7.707  19.923  1.00  0.00           H  
-HETATM 1931  O   HOH A 640      16.118   9.130  23.997  1.00  0.00           O  
-HETATM 1932  H1  HOH A 640      16.488   8.346  23.590  1.00  0.00           H  
-HETATM 1933  H2  HOH A 640      16.758   9.819  23.818  1.00  0.00           H  
-HETATM 1934  O   HOH A 641      13.101  10.513  29.410  1.00  0.00           O  
-HETATM 1935  H1  HOH A 641      12.287  10.943  29.672  1.00  0.00           H  
-HETATM 1936  H2  HOH A 641      13.508  11.125  28.797  1.00  0.00           H  
-HETATM 1937  O   HOH A 642      15.163   8.568  16.310  1.00  0.00           O  
-HETATM 1938  H1  HOH A 642      15.438   9.476  16.182  1.00  0.00           H  
-HETATM 1939  H2  HOH A 642      14.974   8.504  17.246  1.00  0.00           H  
-HETATM 1940  O   HOH A 643      15.060   6.505  21.303  1.00  0.00           O  
-HETATM 1941  H1  HOH A 643      14.684   5.738  20.871  1.00  0.00           H  
-HETATM 1942  H2  HOH A 643      14.330   6.887  21.790  1.00  0.00           H  
-HETATM 1943  O   HOH A 644      14.335   4.731  24.603  1.00  0.00           O  
-HETATM 1944  H1  HOH A 644      14.859   4.237  23.972  1.00  0.00           H  
-HETATM 1945  H2  HOH A 644      14.921   4.866  25.348  1.00  0.00           H  
-HETATM 1946  O   HOH A 645      14.514   4.815  28.125  1.00  0.00           O  
-HETATM 1947  H1  HOH A 645      13.564   4.781  28.240  1.00  0.00           H  
-HETATM 1948  H2  HOH A 645      14.695   5.725  27.890  1.00  0.00           H  
-HETATM 1949  O   HOH A 646      13.825   3.988  20.543  1.00  0.00           O  
-HETATM 1950  H1  HOH A 646      14.321   3.755  21.328  1.00  0.00           H  
-HETATM 1951  H2  HOH A 646      13.627   3.149  20.126  1.00  0.00           H  
-HETATM 1952  O   HOH A 647      15.254   2.624  23.076  1.00  0.00           O  
-HETATM 1953  H1  HOH A 647      15.144   2.470  24.015  1.00  0.00           H  
-HETATM 1954  H2  HOH A 647      16.015   2.096  22.834  1.00  0.00           H  
-HETATM 1955  O   HOH A 648      13.158  15.265  22.937  1.00  0.00           O  
-HETATM 1956  H1  HOH A 648      13.754  14.944  22.260  1.00  0.00           H  
-HETATM 1957  H2  HOH A 648      13.416  14.792  23.728  1.00  0.00           H  
-HETATM 1958  O   HOH A 649       4.765  13.253  28.687  1.00  0.00           O  
-HETATM 1959  H1  HOH A 649       4.524  13.520  27.800  1.00  0.00           H  
-HETATM 1960  H2  HOH A 649       5.706  13.424  28.742  1.00  0.00           H  
-HETATM 1961  O   HOH A 650      16.026  15.272  29.488  1.00  0.00           O  
-HETATM 1962  H1  HOH A 650      15.532  15.669  28.770  1.00  0.00           H  
-HETATM 1963  H2  HOH A 650      15.417  14.647  29.881  1.00  0.00           H  
-HETATM 1964  O   HOH A 651      13.710  15.915  26.766  1.00  0.00           O  
-HETATM 1965  H1  HOH A 651      13.250  16.666  26.392  1.00  0.00           H  
-HETATM 1966  H2  HOH A 651      13.081  15.195  26.708  1.00  0.00           H  
-HETATM 1967  O   HOH A 652       4.139  14.224  25.941  1.00  0.00           O  
-HETATM 1968  H1  HOH A 652       4.656  13.612  25.416  1.00  0.00           H  
-HETATM 1969  H2  HOH A 652       4.789  14.726  26.432  1.00  0.00           H  
-HETATM 1970  O   HOH A 653       6.879  15.114  26.768  1.00  0.00           O  
-HETATM 1971  H1  HOH A 653       7.167  14.860  25.891  1.00  0.00           H  
-HETATM 1972  H2  HOH A 653       7.391  14.562  27.359  1.00  0.00           H  
-HETATM 1973  O   HOH A 654      15.181  15.579  21.132  1.00  0.00           O  
-HETATM 1974  H1  HOH A 654      15.356  14.892  20.488  1.00  0.00           H  
-HETATM 1975  H2  HOH A 654      14.483  16.103  20.740  1.00  0.00           H  
-HETATM 1976  O   HOH A 655       3.023  15.968  18.686  1.00  0.00           O  
-HETATM 1977  H1  HOH A 655       3.755  15.684  18.138  1.00  0.00           H  
-HETATM 1978  H2  HOH A 655       3.283  15.729  19.576  1.00  0.00           H  
-HETATM 1979  O   HOH A 656       2.185  12.085  18.690  1.00  0.00           O  
-HETATM 1980  H1  HOH A 656       1.556  12.553  19.239  1.00  0.00           H  
-HETATM 1981  H2  HOH A 656       2.300  11.239  19.125  1.00  0.00           H  
-HETATM 1982  O   HOH A 657       9.640   6.135   4.841  1.00  0.00           O  
-HETATM 1983  H1  HOH A 657       9.559   5.221   4.570  1.00  0.00           H  
-HETATM 1984  H2  HOH A 657       9.226   6.632   4.135  1.00  0.00           H  
-HETATM 1985  O   HOH A 658       7.772   7.913   6.721  1.00  0.00           O  
-HETATM 1986  H1  HOH A 658       6.996   7.433   7.011  1.00  0.00           H  
-HETATM 1987  H2  HOH A 658       8.423   7.234   6.547  1.00  0.00           H  
-HETATM 1988  O   HOH A 659      11.792  12.319   5.501  1.00  0.00           O  
-HETATM 1989  H1  HOH A 659      11.330  11.548   5.830  1.00  0.00           H  
-HETATM 1990  H2  HOH A 659      12.605  12.346   6.007  1.00  0.00           H  
-HETATM 1991  O   HOH A 660       1.768  12.259   7.795  1.00  0.00           O  
-HETATM 1992  H1  HOH A 660       2.071  11.369   7.616  1.00  0.00           H  
-HETATM 1993  H2  HOH A 660       2.513  12.816   7.567  1.00  0.00           H  
-HETATM 1994  O   HOH A 661       8.019  14.605   5.122  1.00  0.00           O  
-HETATM 1995  H1  HOH A 661       7.400  15.061   4.551  1.00  0.00           H  
-HETATM 1996  H2  HOH A 661       8.874  14.760   4.721  1.00  0.00           H  
-HETATM 1997  O   HOH A 662       7.212  10.589   6.728  1.00  0.00           O  
-HETATM 1998  H1  HOH A 662       7.143   9.648   6.567  1.00  0.00           H  
-HETATM 1999  H2  HOH A 662       7.974  10.679   7.301  1.00  0.00           H  
-HETATM 2000  O   HOH A 663       8.243   3.396   6.955  1.00  0.00           O  
-HETATM 2001  H1  HOH A 663       8.619   2.523   6.843  1.00  0.00           H  
-HETATM 2002  H2  HOH A 663       8.145   3.732   6.064  1.00  0.00           H  
-HETATM 2003  O   HOH A 664       2.374   1.768   2.417  1.00  0.00           O  
-HETATM 2004  H1  HOH A 664       2.480   2.669   2.724  1.00  0.00           H  
-HETATM 2005  H2  HOH A 664       1.463   1.720   2.127  1.00  0.00           H  
-HETATM 2006  O   HOH A 665       4.214   4.737   6.750  1.00  0.00           O  
-HETATM 2007  H1  HOH A 665       4.722   5.235   7.390  1.00  0.00           H  
-HETATM 2008  H2  HOH A 665       4.746   3.960   6.574  1.00  0.00           H  
-HETATM 2009  O   HOH A 666      16.315   2.907  10.453  1.00  0.00           O  
-HETATM 2010  H1  HOH A 666      15.611   3.296   9.934  1.00  0.00           H  
-HETATM 2011  H2  HOH A 666      16.581   3.602  11.055  1.00  0.00           H  
-HETATM 2012  O   HOH A 667       8.885   9.489   2.515  1.00  0.00           O  
-HETATM 2013  H1  HOH A 667       8.267   9.954   1.951  1.00  0.00           H  
-HETATM 2014  H2  HOH A 667       9.397  10.181   2.932  1.00  0.00           H  
-HETATM 2015  O   HOH A 668       3.748   9.016   9.193  1.00  0.00           O  
-HETATM 2016  H1  HOH A 668       3.415   9.643   9.835  1.00  0.00           H  
-HETATM 2017  H2  HOH A 668       3.925   9.542   8.414  1.00  0.00           H  
-HETATM 2018  O   HOH A 669      12.262   2.831   6.661  1.00  0.00           O  
-HETATM 2019  H1  HOH A 669      11.557   3.119   7.241  1.00  0.00           H  
-HETATM 2020  H2  HOH A 669      12.623   3.641   6.301  1.00  0.00           H  
-HETATM 2021  O   HOH A 670       2.960  10.984  11.008  1.00  0.00           O  
-HETATM 2022  H1  HOH A 670       3.577  11.659  10.727  1.00  0.00           H  
-HETATM 2023  H2  HOH A 670       2.099  11.393  10.917  1.00  0.00           H  
-HETATM 2024  O   HOH A 671      13.878  12.448   8.924  1.00  0.00           O  
-HETATM 2025  H1  HOH A 671      13.194  13.118   8.915  1.00  0.00           H  
-HETATM 2026  H2  HOH A 671      14.417  12.646   8.158  1.00  0.00           H  
-HETATM 2027  O   HOH A 672      15.330   2.276   7.052  1.00  0.00           O  
-HETATM 2028  H1  HOH A 672      14.383   2.310   7.183  1.00  0.00           H  
-HETATM 2029  H2  HOH A 672      15.655   3.090   7.437  1.00  0.00           H  
-HETATM 2030  O   HOH A 673      11.414  14.293   7.638  1.00  0.00           O  
-HETATM 2031  H1  HOH A 673      11.426  13.889   6.770  1.00  0.00           H  
-HETATM 2032  H2  HOH A 673      10.861  15.067   7.534  1.00  0.00           H  
-HETATM 2033  O   HOH A 674      12.708  11.014   2.727  1.00  0.00           O  
-HETATM 2034  H1  HOH A 674      12.598  10.072   2.852  1.00  0.00           H  
-HETATM 2035  H2  HOH A 674      12.705  11.376   3.614  1.00  0.00           H  
-HETATM 2036  O   HOH A 675      10.812   9.196   8.967  1.00  0.00           O  
-HETATM 2037  H1  HOH A 675      11.229   8.982   8.132  1.00  0.00           H  
-HETATM 2038  H2  HOH A 675      11.536   9.453   9.537  1.00  0.00           H  
-HETATM 2039  O   HOH A 676       8.250   6.641   2.084  1.00  0.00           O  
-HETATM 2040  H1  HOH A 676       7.323   6.575   2.312  1.00  0.00           H  
-HETATM 2041  H2  HOH A 676       8.403   7.579   1.969  1.00  0.00           H  
-HETATM 2042  O   HOH A 677      14.758   7.594   9.058  1.00  0.00           O  
-HETATM 2043  H1  HOH A 677      13.930   7.664   8.583  1.00  0.00           H  
-HETATM 2044  H2  HOH A 677      15.354   8.180   8.590  1.00  0.00           H  
-HETATM 2045  O   HOH A 678      12.280   8.203   2.587  1.00  0.00           O  
-HETATM 2046  H1  HOH A 678      11.661   7.865   1.940  1.00  0.00           H  
-HETATM 2047  H2  HOH A 678      12.262   7.559   3.295  1.00  0.00           H  
-HETATM 2048  O   HOH A 679      11.723   4.381  10.004  1.00  0.00           O  
-HETATM 2049  H1  HOH A 679      11.310   5.207  10.258  1.00  0.00           H  
-HETATM 2050  H2  HOH A 679      10.990   3.796   9.811  1.00  0.00           H  
-HETATM 2051  O   HOH A 680       3.856   7.167   4.865  1.00  0.00           O  
-HETATM 2052  H1  HOH A 680       3.452   6.455   4.370  1.00  0.00           H  
-HETATM 2053  H2  HOH A 680       3.942   6.823   5.754  1.00  0.00           H  
-HETATM 2054  O   HOH A 681       4.324  10.854   7.029  1.00  0.00           O  
-HETATM 2055  H1  HOH A 681       4.027  10.249   6.350  1.00  0.00           H  
-HETATM 2056  H2  HOH A 681       5.274  10.892   6.918  1.00  0.00           H  
-HETATM 2057  O   HOH A 682       2.569   3.942   8.645  1.00  0.00           O  
-HETATM 2058  H1  HOH A 682       3.120   4.051   7.871  1.00  0.00           H  
-HETATM 2059  H2  HOH A 682       3.083   4.315   9.361  1.00  0.00           H  
-HETATM 2060  O   HOH A 683      12.413  14.427  10.692  1.00  0.00           O  
-HETATM 2061  H1  HOH A 683      11.936  15.235  10.499  1.00  0.00           H  
-HETATM 2062  H2  HOH A 683      11.729  13.775  10.844  1.00  0.00           H  
-HETATM 2063  O   HOH A 684       3.416  10.592  13.680  1.00  0.00           O  
-HETATM 2064  H1  HOH A 684       2.519  10.816  13.928  1.00  0.00           H  
-HETATM 2065  H2  HOH A 684       3.441  10.716  12.731  1.00  0.00           H  
-HETATM 2066  O   HOH A 685       8.566  12.381   3.562  1.00  0.00           O  
-HETATM 2067  H1  HOH A 685       9.006  13.124   3.148  1.00  0.00           H  
-HETATM 2068  H2  HOH A 685       8.505  12.624   4.486  1.00  0.00           H  
-HETATM 2069  O   HOH A 686       4.041  13.406  14.464  1.00  0.00           O  
-HETATM 2070  H1  HOH A 686       4.013  13.810  13.597  1.00  0.00           H  
-HETATM 2071  H2  HOH A 686       3.878  12.477  14.302  1.00  0.00           H  
-HETATM 2072  O   HOH A 687       9.258  15.083  11.490  1.00  0.00           O  
-HETATM 2073  H1  HOH A 687       9.772  14.993  12.293  1.00  0.00           H  
-HETATM 2074  H2  HOH A 687       8.415  15.429  11.783  1.00  0.00           H  
-HETATM 2075  O   HOH A 688       3.712  15.148   2.696  1.00  0.00           O  
-HETATM 2076  H1  HOH A 688       3.536  14.232   2.483  1.00  0.00           H  
-HETATM 2077  H2  HOH A 688       2.857  15.507   2.936  1.00  0.00           H  
-HETATM 2078  O   HOH A 689      10.501  14.503   3.553  1.00  0.00           O  
-HETATM 2079  H1  HOH A 689      10.956  13.722   3.867  1.00  0.00           H  
-HETATM 2080  H2  HOH A 689      10.840  15.214   4.098  1.00  0.00           H  
-HETATM 2081  O   HOH A 690      15.248   3.433  13.886  1.00  0.00           O  
-HETATM 2082  H1  HOH A 690      14.633   3.941  13.357  1.00  0.00           H  
-HETATM 2083  H2  HOH A 690      14.928   2.533  13.828  1.00  0.00           H  
-HETATM 2084  O   HOH A 691      12.310   3.493  12.482  1.00  0.00           O  
-HETATM 2085  H1  HOH A 691      11.460   3.194  12.803  1.00  0.00           H  
-HETATM 2086  H2  HOH A 691      12.150   3.737  11.570  1.00  0.00           H  
-HETATM 2087  O   HOH A 692       9.405   4.993  14.582  1.00  0.00           O  
-HETATM 2088  H1  HOH A 692       9.731   4.160  14.242  1.00  0.00           H  
-HETATM 2089  H2  HOH A 692      10.193   5.516  14.729  1.00  0.00           H  
-HETATM 2090  O   HOH A 693       2.814   4.529   3.477  1.00  0.00           O  
-HETATM 2091  H1  HOH A 693       2.588   4.312   4.381  1.00  0.00           H  
-HETATM 2092  H2  HOH A 693       2.033   4.962   3.131  1.00  0.00           H  
-HETATM 2093  O   HOH A 694      10.044   4.535   2.076  1.00  0.00           O  
-HETATM 2094  H1  HOH A 694       9.445   5.259   1.892  1.00  0.00           H  
-HETATM 2095  H2  HOH A 694      10.592   4.473   1.293  1.00  0.00           H  
-HETATM 2096  O   HOH A 695       5.254   5.427  14.143  1.00  0.00           O  
-HETATM 2097  H1  HOH A 695       5.158   4.487  13.993  1.00  0.00           H  
-HETATM 2098  H2  HOH A 695       6.097   5.649  13.747  1.00  0.00           H  
-HETATM 2099  O   HOH A 696       8.650   3.171   4.106  1.00  0.00           O  
-HETATM 2100  H1  HOH A 696       9.043   3.489   3.293  1.00  0.00           H  
-HETATM 2101  H2  HOH A 696       9.012   2.293   4.220  1.00  0.00           H  
-HETATM 2102  O   HOH A 697       6.960   1.922  15.366  1.00  0.00           O  
-HETATM 2103  H1  HOH A 697       6.270   1.729  16.000  1.00  0.00           H  
-HETATM 2104  H2  HOH A 697       7.703   2.206  15.898  1.00  0.00           H  
-HETATM 2105  O   HOH A 698       9.236   5.762   8.201  1.00  0.00           O  
-HETATM 2106  H1  HOH A 698       8.504   6.271   8.550  1.00  0.00           H  
-HETATM 2107  H2  HOH A 698       8.838   4.945   7.900  1.00  0.00           H  
-HETATM 2108  O   HOH A 699       5.674   2.437   6.606  1.00  0.00           O  
-HETATM 2109  H1  HOH A 699       5.677   1.996   5.757  1.00  0.00           H  
-HETATM 2110  H2  HOH A 699       6.569   2.759   6.714  1.00  0.00           H  
-HETATM 2111  O   HOH A 700       5.975   6.498   8.353  1.00  0.00           O  
-HETATM 2112  H1  HOH A 700       6.342   6.023   9.099  1.00  0.00           H  
-HETATM 2113  H2  HOH A 700       5.785   7.372   8.694  1.00  0.00           H  
-HETATM 2114  O   HOH A 701       3.764   5.538  10.671  1.00  0.00           O  
-HETATM 2115  H1  HOH A 701       3.460   6.418  10.896  1.00  0.00           H  
-HETATM 2116  H2  HOH A 701       4.719   5.598  10.707  1.00  0.00           H  
-HETATM 2117  O   HOH A 702      13.051   8.741   7.061  1.00  0.00           O  
-HETATM 2118  H1  HOH A 702      13.771   9.237   6.670  1.00  0.00           H  
-HETATM 2119  H2  HOH A 702      12.850   8.063   6.416  1.00  0.00           H  
-HETATM 2120  O   HOH A 703       8.433   8.812  12.948  1.00  0.00           O  
-HETATM 2121  H1  HOH A 703       8.367   7.892  12.693  1.00  0.00           H  
-HETATM 2122  H2  HOH A 703       7.804   8.910  13.662  1.00  0.00           H  
-HETATM 2123  O   HOH A 704       2.336   9.413   4.906  1.00  0.00           O  
-HETATM 2124  H1  HOH A 704       2.854   8.609   4.852  1.00  0.00           H  
-HETATM 2125  H2  HOH A 704       1.885   9.351   5.748  1.00  0.00           H  
-HETATM 2126  O   HOH A 705       3.022   6.837  14.702  1.00  0.00           O  
-HETATM 2127  H1  HOH A 705       2.722   6.983  13.805  1.00  0.00           H  
-HETATM 2128  H2  HOH A 705       3.793   6.278  14.610  1.00  0.00           H  
-HETATM 2129  O   HOH A 706       8.365  11.634  12.698  1.00  0.00           O  
-HETATM 2130  H1  HOH A 706       8.379  10.702  12.480  1.00  0.00           H  
-HETATM 2131  H2  HOH A 706       7.657  11.720  13.337  1.00  0.00           H  
-HETATM 2132  O   HOH A 707      14.576   8.275  12.045  1.00  0.00           O  
-HETATM 2133  H1  HOH A 707      13.851   8.868  11.848  1.00  0.00           H  
-HETATM 2134  H2  HOH A 707      15.104   8.267  11.246  1.00  0.00           H  
-HETATM 2135  O   HOH A 708      10.106  10.001   5.543  1.00  0.00           O  
-HETATM 2136  H1  HOH A 708      10.458   9.404   4.883  1.00  0.00           H  
-HETATM 2137  H2  HOH A 708       9.222   9.675   5.714  1.00  0.00           H  
-HETATM 2138  O   HOH A 709       6.192  10.761   2.950  1.00  0.00           O  
-HETATM 2139  H1  HOH A 709       6.880  11.308   3.331  1.00  0.00           H  
-HETATM 2140  H2  HOH A 709       5.406  11.305   2.985  1.00  0.00           H  
-HETATM 2141  O   HOH A 710       5.495   7.765   2.563  1.00  0.00           O  
-HETATM 2142  H1  HOH A 710       5.951   8.576   2.789  1.00  0.00           H  
-HETATM 2143  H2  HOH A 710       5.144   7.447   3.395  1.00  0.00           H  
-HETATM 2144  O   HOH A 711       7.798  13.276   9.792  1.00  0.00           O  
-HETATM 2145  H1  HOH A 711       8.443  13.482  10.469  1.00  0.00           H  
-HETATM 2146  H2  HOH A 711       8.161  12.515   9.339  1.00  0.00           H  
-HETATM 2147  O   HOH A 712       9.072  11.279   8.510  1.00  0.00           O  
-HETATM 2148  H1  HOH A 712       9.714  10.578   8.623  1.00  0.00           H  
-HETATM 2149  H2  HOH A 712       9.597  12.059   8.329  1.00  0.00           H  
-HETATM 2150  O   HOH A 713      10.845  12.079  11.713  1.00  0.00           O  
-HETATM 2151  H1  HOH A 713      11.181  12.665  12.391  1.00  0.00           H  
-HETATM 2152  H2  HOH A 713       9.925  11.948  11.943  1.00  0.00           H  
-HETATM 2153  O   HOH A 714       6.674  12.128  14.882  1.00  0.00           O  
-HETATM 2154  H1  HOH A 714       6.354  11.409  15.427  1.00  0.00           H  
-HETATM 2155  H2  HOH A 714       6.000  12.803  14.956  1.00  0.00           H  
-HETATM 2156  O   HOH A 715       9.890   2.360  10.246  1.00  0.00           O  
-HETATM 2157  H1  HOH A 715      10.258   1.540  10.574  1.00  0.00           H  
-HETATM 2158  H2  HOH A 715       9.029   2.420  10.661  1.00  0.00           H  
-HETATM 2159  O   HOH A 716       5.224   3.595   2.470  1.00  0.00           O  
-HETATM 2160  H1  HOH A 716       4.516   4.063   2.912  1.00  0.00           H  
-HETATM 2161  H2  HOH A 716       5.509   2.937   3.105  1.00  0.00           H  
-HETATM 2162  O   HOH A 717       6.850   5.014  10.470  1.00  0.00           O  
-HETATM 2163  H1  HOH A 717       7.348   5.489  11.135  1.00  0.00           H  
-HETATM 2164  H2  HOH A 717       6.992   4.091  10.677  1.00  0.00           H  
-HETATM 2165  O   HOH A 718       6.343  15.555   3.183  1.00  0.00           O  
-HETATM 2166  H1  HOH A 718       6.598  15.517   2.261  1.00  0.00           H  
-HETATM 2167  H2  HOH A 718       5.395  15.429   3.176  1.00  0.00           H  
-HETATM 2168  O   HOH A 719      12.349   6.474   4.759  1.00  0.00           O  
-HETATM 2169  H1  HOH A 719      11.408   6.489   4.933  1.00  0.00           H  
-HETATM 2170  H2  HOH A 719      12.663   5.688   5.205  1.00  0.00           H  
-HETATM 2171  O   HOH A 720      14.351  13.645   6.434  1.00  0.00           O  
-HETATM 2172  H1  HOH A 720      14.476  14.468   6.906  1.00  0.00           H  
-HETATM 2173  H2  HOH A 720      15.218  13.434   6.086  1.00  0.00           H  
-HETATM 2174  O   HOH A 721       1.823  15.738   6.106  1.00  0.00           O  
-HETATM 2175  H1  HOH A 721       2.559  15.190   6.377  1.00  0.00           H  
-HETATM 2176  H2  HOH A 721       2.207  16.604   5.966  1.00  0.00           H  
-HETATM 2177  O   HOH A 722       9.665  11.031  15.242  1.00  0.00           O  
-HETATM 2178  H1  HOH A 722       9.059  11.054  14.501  1.00  0.00           H  
-HETATM 2179  H2  HOH A 722       9.361  10.299  15.779  1.00  0.00           H  
-HETATM 2180  O   HOH A 723      11.095  14.759  13.853  1.00  0.00           O  
-HETATM 2181  H1  HOH A 723      12.047  14.675  13.803  1.00  0.00           H  
-HETATM 2182  H2  HOH A 723      10.948  15.423  14.526  1.00  0.00           H  
-HETATM 2183  O   HOH A 724       5.602   8.817  13.771  1.00  0.00           O  
-HETATM 2184  H1  HOH A 724       4.837   9.386  13.687  1.00  0.00           H  
-HETATM 2185  H2  HOH A 724       5.784   8.525  12.878  1.00  0.00           H  
-HETATM 2186  O   HOH A 725      12.745  10.548  14.329  1.00  0.00           O  
-HETATM 2187  H1  HOH A 725      13.486  10.886  13.826  1.00  0.00           H  
-HETATM 2188  H2  HOH A 725      11.982  10.717  13.776  1.00  0.00           H  
-HETATM 2189  O   HOH A 726       2.521   4.132  13.100  1.00  0.00           O  
-HETATM 2190  H1  HOH A 726       1.991   3.642  12.473  1.00  0.00           H  
-HETATM 2191  H2  HOH A 726       3.190   4.561  12.566  1.00  0.00           H  
-HETATM 2192  O   HOH A 727      11.419   8.599  12.864  1.00  0.00           O  
-HETATM 2193  H1  HOH A 727      11.833   8.754  13.714  1.00  0.00           H  
-HETATM 2194  H2  HOH A 727      10.484   8.725  13.027  1.00  0.00           H  
-HETATM 2195  O   HOH A 728      11.891   5.939  14.868  1.00  0.00           O  
-HETATM 2196  H1  HOH A 728      12.474   5.184  14.780  1.00  0.00           H  
-HETATM 2197  H2  HOH A 728      12.068   6.470  14.092  1.00  0.00           H  
-HETATM 2198  O   HOH A 729       6.181   8.551  10.834  1.00  0.00           O  
-HETATM 2199  H1  HOH A 729       6.600   9.395  10.662  1.00  0.00           H  
-HETATM 2200  H2  HOH A 729       5.262   8.689  10.605  1.00  0.00           H  
-HETATM 2201  O   HOH A 730       8.517   6.283  12.218  1.00  0.00           O  
-HETATM 2202  H1  HOH A 730       8.637   5.687  12.957  1.00  0.00           H  
-HETATM 2203  H2  HOH A 730       9.377   6.320  11.798  1.00  0.00           H  
-HETATM 2204  O   HOH A 731      10.856   6.837  10.794  1.00  0.00           O  
-HETATM 2205  H1  HOH A 731      10.329   7.361  10.191  1.00  0.00           H  
-HETATM 2206  H2  HOH A 731      11.199   7.470  11.425  1.00  0.00           H  
-HETATM 2207  O   HOH A 732       4.032  14.857  11.950  1.00  0.00           O  
-HETATM 2208  H1  HOH A 732       3.494  15.581  11.631  1.00  0.00           H  
-HETATM 2209  H2  HOH A 732       4.285  14.380  11.160  1.00  0.00           H  
-HETATM 2210  O   HOH A 733       5.284   2.825  13.475  1.00  0.00           O  
-HETATM 2211  H1  HOH A 733       5.874   2.517  14.163  1.00  0.00           H  
-HETATM 2212  H2  HOH A 733       4.466   2.353  13.631  1.00  0.00           H  
-HETATM 2213  O   HOH A 734      10.103   2.442  13.709  1.00  0.00           O  
-HETATM 2214  H1  HOH A 734       9.415   1.780  13.644  1.00  0.00           H  
-HETATM 2215  H2  HOH A 734      10.824   1.996  14.154  1.00  0.00           H  
-HETATM 2216  O   HOH A 735       6.888  16.092  12.208  1.00  0.00           O  
-HETATM 2217  H1  HOH A 735       6.814  16.995  12.516  1.00  0.00           H  
-HETATM 2218  H2  HOH A 735       5.986  15.773  12.181  1.00  0.00           H  
-HETATM 2219  O   HOH A 736       2.887  11.750   3.172  1.00  0.00           O  
-HETATM 2220  H1  HOH A 736       2.586  11.627   4.072  1.00  0.00           H  
-HETATM 2221  H2  HOH A 736       2.780  10.891   2.764  1.00  0.00           H  
-HETATM 2222  O   HOH A 737      16.118   9.130   5.222  1.00  0.00           O  
-HETATM 2223  H1  HOH A 737      16.488   8.346   4.816  1.00  0.00           H  
-HETATM 2224  H2  HOH A 737      16.758   9.819   5.044  1.00  0.00           H  
-HETATM 2225  O   HOH A 738      13.101  10.513  10.635  1.00  0.00           O  
-HETATM 2226  H1  HOH A 738      12.287  10.943  10.898  1.00  0.00           H  
-HETATM 2227  H2  HOH A 738      13.508  11.125  10.022  1.00  0.00           H  
-HETATM 2228  O   HOH A 739      15.060   6.505   2.528  1.00  0.00           O  
-HETATM 2229  H1  HOH A 739      14.684   5.738   2.096  1.00  0.00           H  
-HETATM 2230  H2  HOH A 739      14.330   6.887   3.016  1.00  0.00           H  
-HETATM 2231  O   HOH A 740      14.450   5.652  12.162  1.00  0.00           O  
-HETATM 2232  H1  HOH A 740      14.219   5.423  11.262  1.00  0.00           H  
-HETATM 2233  H2  HOH A 740      14.710   6.572  12.117  1.00  0.00           H  
-HETATM 2234  O   HOH A 741      14.335   4.731   5.829  1.00  0.00           O  
-HETATM 2235  H1  HOH A 741      14.859   4.237   5.198  1.00  0.00           H  
-HETATM 2236  H2  HOH A 741      14.921   4.866   6.574  1.00  0.00           H  
-HETATM 2237  O   HOH A 742      14.514   4.815   9.351  1.00  0.00           O  
-HETATM 2238  H1  HOH A 742      13.564   4.781   9.466  1.00  0.00           H  
-HETATM 2239  H2  HOH A 742      14.695   5.725   9.116  1.00  0.00           H  
-HETATM 2240  O   HOH A 743      13.825   3.988   1.768  1.00  0.00           O  
-HETATM 2241  H1  HOH A 743      14.321   3.755   2.553  1.00  0.00           H  
-HETATM 2242  H2  HOH A 743      13.627   3.149   1.352  1.00  0.00           H  
-HETATM 2243  O   HOH A 744      15.254   2.624   4.302  1.00  0.00           O  
-HETATM 2244  H1  HOH A 744      15.144   2.470   5.240  1.00  0.00           H  
-HETATM 2245  H2  HOH A 744      16.015   2.096   4.060  1.00  0.00           H  
-HETATM 2246  O   HOH A 745      13.158  15.265   4.162  1.00  0.00           O  
-HETATM 2247  H1  HOH A 745      13.754  14.944   3.486  1.00  0.00           H  
-HETATM 2248  H2  HOH A 745      13.416  14.792   4.954  1.00  0.00           H  
-HETATM 2249  O   HOH A 746       4.765  13.253   9.912  1.00  0.00           O  
-HETATM 2250  H1  HOH A 746       4.524  13.520   9.025  1.00  0.00           H  
-HETATM 2251  H2  HOH A 746       5.706  13.424   9.967  1.00  0.00           H  
-HETATM 2252  O   HOH A 747      16.026  15.272  10.713  1.00  0.00           O  
-HETATM 2253  H1  HOH A 747      15.532  15.669   9.996  1.00  0.00           H  
-HETATM 2254  H2  HOH A 747      15.417  14.647  11.107  1.00  0.00           H  
-HETATM 2255  O   HOH A 748      13.710  15.915   7.992  1.00  0.00           O  
-HETATM 2256  H1  HOH A 748      13.250  16.666   7.618  1.00  0.00           H  
-HETATM 2257  H2  HOH A 748      13.081  15.195   7.933  1.00  0.00           H  
-HETATM 2258  O   HOH A 749       4.139  14.224   7.167  1.00  0.00           O  
-HETATM 2259  H1  HOH A 749       4.656  13.612   6.642  1.00  0.00           H  
-HETATM 2260  H2  HOH A 749       4.789  14.726   7.658  1.00  0.00           H  
-HETATM 2261  O   HOH A 750       6.879  15.114   7.994  1.00  0.00           O  
-HETATM 2262  H1  HOH A 750       7.167  14.860   7.117  1.00  0.00           H  
-HETATM 2263  H2  HOH A 750       7.391  14.562   8.584  1.00  0.00           H  
-HETATM 2264  O   HOH A 751       6.946  16.036  15.360  1.00  0.00           O  
-HETATM 2265  H1  HOH A 751       7.873  15.800  15.404  1.00  0.00           H  
-HETATM 2266  H2  HOH A 751       6.931  16.863  14.879  1.00  0.00           H  
-HETATM 2267  O   HOH A 752      15.181  15.579   2.358  1.00  0.00           O  
-HETATM 2268  H1  HOH A 752      15.356  14.892   1.714  1.00  0.00           H  
-HETATM 2269  H2  HOH A 752      14.483  16.103   1.966  1.00  0.00           H  
-TER    2270      HOH A 752
-CONECT    1    2
-CONECT    2    3    4    1    5
-CONECT    3    2
-CONECT    4    2
-CONECT    5    6    7    2
-CONECT    6    5
-CONECT    7    5
-CONECT   15   17
-CONECT   17   18   15   19
-CONECT   18   17
-CONECT   19   20   21   22   17
-CONECT   20   19
-CONECT   21   19
-CONECT   22   19
-END
diff --git a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.csv b/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.csv
deleted file mode 100644
index 1230fcc..0000000
--- a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-2346110.0092633683,-2346086.2420784095,119.10563782230643,0.033122434853216545,0
-2,0.002,-2346113.3909082008,-2346055.3409273475,290.9086628073107,0.033122434853216545,1.76
diff --git a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.dcd b/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.dcd
deleted file mode 100644
index b54a58f..0000000
Binary files a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.pdb b/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.pdb
deleted file mode 100644
index 45fdbf9..0000000
--- a/test_stability_protocol/vacuum_ZINC00077329_ani2x_nnpops.pdb
+++ /dev/null
@@ -1,35 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-HETATM    1  C1x UNK A   1      -2.760  -0.691   0.360  1.00  0.00           C  
-HETATM    2  N1x UNK A   1      -1.474  -0.074   0.100  1.00  0.00           N  
-HETATM    3  C2x UNK A   1      -1.337   1.183  -0.371  1.00  0.00           C  
-HETATM    4  C3x UNK A   1       0.010   1.388  -0.480  1.00  0.00           C  
-HETATM    5 Cl1x UNK A   1       0.802   2.864  -1.049  1.00  0.00          Cl  
-HETATM    6  C4x UNK A   1       0.661   0.245  -0.070  1.00  0.00           C  
-HETATM    7  C5x UNK A   1       2.099   0.036  -0.026  1.00  0.00           C  
-HETATM    8  N2x UNK A   1       2.653  -1.053   0.367  1.00  0.00           N  
-HETATM    9  O1x UNK A   1       4.013  -1.252   0.409  1.00  0.00           O  
-HETATM   10  N3x UNK A   1      -0.311  -0.639   0.283  1.00  0.00           N  
-HETATM   11  H1x UNK A   1      -3.506  -0.468  -0.439  1.00  0.00           H  
-HETATM   12  H2x UNK A   1      -2.639  -1.787   0.372  1.00  0.00           H  
-HETATM   13  H3x UNK A   1      -3.174  -0.276   1.297  1.00  0.00           H  
-HETATM   14  H4x UNK A   1      -2.094   1.899  -0.621  1.00  0.00           H  
-HETATM   15  H5x UNK A   1       2.739   0.838  -0.340  1.00  0.00           H  
-HETATM   16  H6x UNK A   1       4.317  -2.215   0.208  1.00  0.00           H  
-TER      17      UNK A   1
-CONECT    1    2   11   12   13
-CONECT    2    1    3   10
-CONECT    3    2    4   14
-CONECT    4    3    5    6
-CONECT    5    4
-CONECT    6    4    7   10
-CONECT    7    6    8   15
-CONECT    8    7    9
-CONECT    9    8   16
-CONECT   10    6    2
-CONECT   11    1
-CONECT   12    1
-CONECT   13    1
-CONECT   14    3
-CONECT   15    7
-CONECT   16    9
-END
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.csv b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.csv
deleted file mode 100644
index 8a28fd8..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.csv
+++ /dev/null
@@ -1,4 +0,0 @@
-50,0.05000000000000004,-1397029.1062277576,-1397015.0296730476,53.74667891635695,0.032000088536621986,0
-100,0.10000000000000007,-1397018.3445486128,-1396986.4494221224,121.78101515487664,0.032000088536621986,0.147
-150,0.1500000000000001,-1397005.5700305842,-1396956.1774365955,188.5893206563763,0.032000088536621986,0.271
-200,0.20000000000000015,-1397000.9741743116,-1396929.0279767045,274.7028134150743,0.032000088536621986,0.383
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.dcd b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.dcd
deleted file mode 100644
index 1af49ed..0000000
Binary files a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.pdb b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.pdb
deleted file mode 100644
index d0ce402..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_nnpops.pdb
+++ /dev/null
@@ -1,45 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-24
-HETATM    1  C1x UNK A   1      -1.922  -1.713   0.259  1.00  0.00           C  
-HETATM    2  C2x UNK A   1      -1.436  -0.313   0.181  1.00  0.00           C  
-HETATM    3  N1x UNK A   1      -2.290   0.651   0.241  1.00  0.00           N  
-HETATM    4  O1x UNK A   1      -3.614   0.330   0.375  1.00  0.00           O  
-HETATM    5  C3x UNK A   1      -0.005  -0.022   0.039  1.00  0.00           C  
-HETATM    6  O2x UNK A   1       0.931  -0.947  -0.030  1.00  0.00           O  
-HETATM    7  C4x UNK A   1       2.115  -0.405  -0.154  1.00  0.00           C  
-HETATM    8  C5x UNK A   1       3.429  -1.129  -0.263  1.00  0.00           C  
-HETATM    9  N2x UNK A   1       1.925   0.927  -0.166  1.00  0.00           N  
-HETATM   10  C6x UNK A   1       0.609   1.211  -0.047  1.00  0.00           C  
-HETATM   11  C7x UNK A   1      -0.068   2.535  -0.012  1.00  0.00           C  
-HETATM   12  H1x UNK A   1      -2.715  -1.849   1.002  1.00  0.00           H  
-HETATM   13  H2x UNK A   1      -2.301  -2.010  -0.758  1.00  0.00           H  
-HETATM   14  H3x UNK A   1      -1.061  -2.398   0.513  1.00  0.00           H  
-HETATM   15  H4x UNK A   1      -4.214   0.535  -0.413  1.00  0.00           H  
-HETATM   16  H5x UNK A   1       3.203  -2.188  -0.487  1.00  0.00           H  
-HETATM   17  H6x UNK A   1       3.960  -1.116   0.712  1.00  0.00           H  
-HETATM   18  H7x UNK A   1       4.083  -0.651  -0.995  1.00  0.00           H  
-HETATM   19  H8x UNK A   1      -0.987   2.459  -0.593  1.00  0.00           H  
-HETATM   20  H9x UNK A   1      -0.306   2.825   1.042  1.00  0.00           H  
-HETATM   21 H10x UNK A   1       0.664   3.267  -0.446  1.00  0.00           H  
-TER      22      UNK A   1
-CONECT    1    2   12   13   14
-CONECT    2    1    3    5
-CONECT    3    2    4
-CONECT    4    3   15
-CONECT    5    2    6   10
-CONECT    6    5    7
-CONECT    7    6    8    9
-CONECT    8    7   16   17   18
-CONECT    9    7   10
-CONECT   10    9   11    5
-CONECT   11   10   19   20   21
-CONECT   12    1
-CONECT   13    1
-CONECT   14    1
-CONECT   15    4
-CONECT   16    8
-CONECT   17    8
-CONECT   18    8
-CONECT   19   11
-CONECT   20   11
-CONECT   21   11
-END
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.csv b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.csv
deleted file mode 100644
index 309c13b..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.csv
+++ /dev/null
@@ -1,4 +0,0 @@
-50,0.05000000000000004,-1397032.835001129,-1397018.2536723982,55.67399193966186,0.032000088536621986,0
-100,0.10000000000000007,-1397025.013336687,-1396993.7411873601,119.40238243863648,0.032000088536621986,0.144
-150,0.1500000000000001,-1397008.1909581537,-1396967.186841252,156.56068908640583,0.032000088536621986,0.265
-200,0.20000000000000015,-1397003.9401275592,-1396943.3422659412,231.37293737610472,0.032000088536621986,0.374
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.dcd b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.dcd
deleted file mode 100644
index 85ff338..0000000
Binary files a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.pdb b/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.pdb
deleted file mode 100644
index d0ce402..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani1ccx_torchani.pdb
+++ /dev/null
@@ -1,45 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-24
-HETATM    1  C1x UNK A   1      -1.922  -1.713   0.259  1.00  0.00           C  
-HETATM    2  C2x UNK A   1      -1.436  -0.313   0.181  1.00  0.00           C  
-HETATM    3  N1x UNK A   1      -2.290   0.651   0.241  1.00  0.00           N  
-HETATM    4  O1x UNK A   1      -3.614   0.330   0.375  1.00  0.00           O  
-HETATM    5  C3x UNK A   1      -0.005  -0.022   0.039  1.00  0.00           C  
-HETATM    6  O2x UNK A   1       0.931  -0.947  -0.030  1.00  0.00           O  
-HETATM    7  C4x UNK A   1       2.115  -0.405  -0.154  1.00  0.00           C  
-HETATM    8  C5x UNK A   1       3.429  -1.129  -0.263  1.00  0.00           C  
-HETATM    9  N2x UNK A   1       1.925   0.927  -0.166  1.00  0.00           N  
-HETATM   10  C6x UNK A   1       0.609   1.211  -0.047  1.00  0.00           C  
-HETATM   11  C7x UNK A   1      -0.068   2.535  -0.012  1.00  0.00           C  
-HETATM   12  H1x UNK A   1      -2.715  -1.849   1.002  1.00  0.00           H  
-HETATM   13  H2x UNK A   1      -2.301  -2.010  -0.758  1.00  0.00           H  
-HETATM   14  H3x UNK A   1      -1.061  -2.398   0.513  1.00  0.00           H  
-HETATM   15  H4x UNK A   1      -4.214   0.535  -0.413  1.00  0.00           H  
-HETATM   16  H5x UNK A   1       3.203  -2.188  -0.487  1.00  0.00           H  
-HETATM   17  H6x UNK A   1       3.960  -1.116   0.712  1.00  0.00           H  
-HETATM   18  H7x UNK A   1       4.083  -0.651  -0.995  1.00  0.00           H  
-HETATM   19  H8x UNK A   1      -0.987   2.459  -0.593  1.00  0.00           H  
-HETATM   20  H9x UNK A   1      -0.306   2.825   1.042  1.00  0.00           H  
-HETATM   21 H10x UNK A   1       0.664   3.267  -0.446  1.00  0.00           H  
-TER      22      UNK A   1
-CONECT    1    2   12   13   14
-CONECT    2    1    3    5
-CONECT    3    2    4
-CONECT    4    3   15
-CONECT    5    2    6   10
-CONECT    6    5    7
-CONECT    7    6    8    9
-CONECT    8    7   16   17   18
-CONECT    9    7   10
-CONECT   10    9   11    5
-CONECT   11   10   19   20   21
-CONECT   12    1
-CONECT   13    1
-CONECT   14    1
-CONECT   15    4
-CONECT   16    8
-CONECT   17    8
-CONECT   18    8
-CONECT   19   11
-CONECT   20   11
-CONECT   21   11
-END
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.csv b/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.csv
deleted file mode 100644
index 0219a36..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.csv
+++ /dev/null
@@ -1,4 +0,0 @@
-50,0.05000000000000004,-1398149.590153445,-1398135.0619407855,55.47118575006774,0.032000088536621986,0
-100,0.10000000000000007,-1398141.6145400244,-1398101.2045396464,154.2922511981124,0.032000088536621986,0.036
-150,0.1500000000000001,-1398116.4984781344,-1398076.7415642615,151.79865589625783,0.032000088536621986,0.068
-200,0.20000000000000015,-1398115.3079263244,-1398044.9245814313,268.73557606609495,0.032000088536621986,0.0967
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.dcd b/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.dcd
deleted file mode 100644
index 1f5a0b8..0000000
Binary files a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.pdb b/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.pdb
deleted file mode 100644
index d0ce402..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani2x_nnpops.pdb
+++ /dev/null
@@ -1,45 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-24
-HETATM    1  C1x UNK A   1      -1.922  -1.713   0.259  1.00  0.00           C  
-HETATM    2  C2x UNK A   1      -1.436  -0.313   0.181  1.00  0.00           C  
-HETATM    3  N1x UNK A   1      -2.290   0.651   0.241  1.00  0.00           N  
-HETATM    4  O1x UNK A   1      -3.614   0.330   0.375  1.00  0.00           O  
-HETATM    5  C3x UNK A   1      -0.005  -0.022   0.039  1.00  0.00           C  
-HETATM    6  O2x UNK A   1       0.931  -0.947  -0.030  1.00  0.00           O  
-HETATM    7  C4x UNK A   1       2.115  -0.405  -0.154  1.00  0.00           C  
-HETATM    8  C5x UNK A   1       3.429  -1.129  -0.263  1.00  0.00           C  
-HETATM    9  N2x UNK A   1       1.925   0.927  -0.166  1.00  0.00           N  
-HETATM   10  C6x UNK A   1       0.609   1.211  -0.047  1.00  0.00           C  
-HETATM   11  C7x UNK A   1      -0.068   2.535  -0.012  1.00  0.00           C  
-HETATM   12  H1x UNK A   1      -2.715  -1.849   1.002  1.00  0.00           H  
-HETATM   13  H2x UNK A   1      -2.301  -2.010  -0.758  1.00  0.00           H  
-HETATM   14  H3x UNK A   1      -1.061  -2.398   0.513  1.00  0.00           H  
-HETATM   15  H4x UNK A   1      -4.214   0.535  -0.413  1.00  0.00           H  
-HETATM   16  H5x UNK A   1       3.203  -2.188  -0.487  1.00  0.00           H  
-HETATM   17  H6x UNK A   1       3.960  -1.116   0.712  1.00  0.00           H  
-HETATM   18  H7x UNK A   1       4.083  -0.651  -0.995  1.00  0.00           H  
-HETATM   19  H8x UNK A   1      -0.987   2.459  -0.593  1.00  0.00           H  
-HETATM   20  H9x UNK A   1      -0.306   2.825   1.042  1.00  0.00           H  
-HETATM   21 H10x UNK A   1       0.664   3.267  -0.446  1.00  0.00           H  
-TER      22      UNK A   1
-CONECT    1    2   12   13   14
-CONECT    2    1    3    5
-CONECT    3    2    4
-CONECT    4    3   15
-CONECT    5    2    6   10
-CONECT    6    5    7
-CONECT    7    6    8    9
-CONECT    8    7   16   17   18
-CONECT    9    7   10
-CONECT   10    9   11    5
-CONECT   11   10   19   20   21
-CONECT   12    1
-CONECT   13    1
-CONECT   14    1
-CONECT   15    4
-CONECT   16    8
-CONECT   17    8
-CONECT   18    8
-CONECT   19   11
-CONECT   20   11
-CONECT   21   11
-END
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.csv b/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.csv
deleted file mode 100644
index a246078..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.csv
+++ /dev/null
@@ -1,4 +0,0 @@
-50,0.05000000000000004,-1398153.2772217055,-1398137.0289770027,62.03856049931308,0.032000088536621986,0
-100,0.10000000000000007,-1398136.979071721,-1398101.01791255,137.30581916108758,0.032000088536621986,0.0462
-150,0.1500000000000001,-1398116.431069217,-1398062.6842099268,205.2146458092691,0.032000088536621986,0.0858
-200,0.20000000000000015,-1398109.7539283836,-1398041.4725189554,260.7100291294708,0.032000088536621986,0.121
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.dcd b/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.dcd
deleted file mode 100644
index aaa1db3..0000000
Binary files a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.pdb b/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.pdb
deleted file mode 100644
index d0ce402..0000000
--- a/test_stability_protocol/vacuum_ZINC00107550_ani2x_torchani.pdb
+++ /dev/null
@@ -1,45 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-24
-HETATM    1  C1x UNK A   1      -1.922  -1.713   0.259  1.00  0.00           C  
-HETATM    2  C2x UNK A   1      -1.436  -0.313   0.181  1.00  0.00           C  
-HETATM    3  N1x UNK A   1      -2.290   0.651   0.241  1.00  0.00           N  
-HETATM    4  O1x UNK A   1      -3.614   0.330   0.375  1.00  0.00           O  
-HETATM    5  C3x UNK A   1      -0.005  -0.022   0.039  1.00  0.00           C  
-HETATM    6  O2x UNK A   1       0.931  -0.947  -0.030  1.00  0.00           O  
-HETATM    7  C4x UNK A   1       2.115  -0.405  -0.154  1.00  0.00           C  
-HETATM    8  C5x UNK A   1       3.429  -1.129  -0.263  1.00  0.00           C  
-HETATM    9  N2x UNK A   1       1.925   0.927  -0.166  1.00  0.00           N  
-HETATM   10  C6x UNK A   1       0.609   1.211  -0.047  1.00  0.00           C  
-HETATM   11  C7x UNK A   1      -0.068   2.535  -0.012  1.00  0.00           C  
-HETATM   12  H1x UNK A   1      -2.715  -1.849   1.002  1.00  0.00           H  
-HETATM   13  H2x UNK A   1      -2.301  -2.010  -0.758  1.00  0.00           H  
-HETATM   14  H3x UNK A   1      -1.061  -2.398   0.513  1.00  0.00           H  
-HETATM   15  H4x UNK A   1      -4.214   0.535  -0.413  1.00  0.00           H  
-HETATM   16  H5x UNK A   1       3.203  -2.188  -0.487  1.00  0.00           H  
-HETATM   17  H6x UNK A   1       3.960  -1.116   0.712  1.00  0.00           H  
-HETATM   18  H7x UNK A   1       4.083  -0.651  -0.995  1.00  0.00           H  
-HETATM   19  H8x UNK A   1      -0.987   2.459  -0.593  1.00  0.00           H  
-HETATM   20  H9x UNK A   1      -0.306   2.825   1.042  1.00  0.00           H  
-HETATM   21 H10x UNK A   1       0.664   3.267  -0.446  1.00  0.00           H  
-TER      22      UNK A   1
-CONECT    1    2   12   13   14
-CONECT    2    1    3    5
-CONECT    3    2    4
-CONECT    4    3   15
-CONECT    5    2    6   10
-CONECT    6    5    7
-CONECT    7    6    8    9
-CONECT    8    7   16   17   18
-CONECT    9    7   10
-CONECT   10    9   11    5
-CONECT   11   10   19   20   21
-CONECT   12    1
-CONECT   13    1
-CONECT   14    1
-CONECT   15    4
-CONECT   16    8
-CONECT   17    8
-CONECT   18    8
-CONECT   19   11
-CONECT   20   11
-CONECT   21   11
-END
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.csv b/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.csv
deleted file mode 100644
index 0eed0c5..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.csv
+++ /dev/null
@@ -1,101 +0,0 @@
-bond distance [A],potential energy [kJ/mol]
-0.0,-405443.4121280159
-0.08080808080808081,-404959.55123111204
-0.16161616161616163,-404921.71679268894
-0.24242424242424243,-404929.43419435347
-0.32323232323232326,-404998.03683263616
-0.4040404040404041,-405151.0557795981
-0.48484848484848486,-405391.33590282226
-0.5656565656565657,-405712.188109401
-0.6464646464646465,-406094.78344159556
-0.7272727272727273,-406409.5463498772
-0.8080808080808082,-406568.3535534832
-0.888888888888889,-406632.85161270126
-0.9696969696969697,-406645.6011898216
-1.0505050505050506,-406628.19068511
-1.1313131313131315,-406593.32810750627
-1.2121212121212122,-406551.2097013134
-1.292929292929293,-406505.67356926034
-1.373737373737374,-406459.933718585
-1.4545454545454546,-406416.1862260594
-1.5353535353535355,-406376.7349516909
-1.6161616161616164,-406341.289734909
-1.696969696969697,-406310.9128823518
-1.777777777777778,-406285.76387890143
-1.8585858585858588,-406264.0568185969
-1.9393939393939394,-406246.2994396456
-2.0202020202020203,-406232.16383267904
-2.101010101010101,-406222.4225398849
-2.181818181818182,-406218.8689005932
-2.262626262626263,-406223.10738788324
-2.3434343434343434,-406237.07490290893
-2.4242424242424243,-406260.58205125964
-2.505050505050505,-406290.6639946932
-2.585858585858586,-406323.48732539243
-2.666666666666667,-406356.6626554435
-2.747474747474748,-406388.4300761142
-2.8282828282828287,-406416.80355755193
-2.909090909090909,-406440.72181031655
-2.98989898989899,-406460.4624609495
-3.070707070707071,-406476.97472129576
-3.151515151515152,-406491.05427968403
-3.2323232323232327,-406502.8025661423
-3.3131313131313136,-406511.7754711214
-3.393939393939394,-406518.1222317247
-3.474747474747475,-406522.5567790054
-3.555555555555556,-406525.4043326265
-3.6363636363636367,-406526.7980635895
-3.7171717171717176,-406527.5200967703
-3.7979797979797985,-406528.38851841143
-3.878787878787879,-406529.70819321583
-3.95959595959596,-406531.23372832075
-4.040404040404041,-406532.552173196
-4.121212121212122,-406533.51285785873
-4.202020202020202,-406534.1723125892
-4.282828282828283,-406534.57442849537
-4.363636363636364,-406534.70681336924
-4.444444444444445,-406534.63409839576
-4.525252525252526,-406534.46668132656
-4.606060606060606,-406534.28920964804
-4.686868686868687,-406534.20331756136
-4.767676767676768,-406534.3346485596
-4.848484848484849,-406534.7302358163
-4.92929292929293,-406535.27375444636
-5.01010101010101,-406535.7466414023
-5.090909090909092,-406536.00508545106
-5.171717171717172,-406536.0768101238
-5.252525252525253,-406536.0796318697
-5.333333333333334,-406536.0796318697
-5.414141414141414,-406536.0796318697
-5.494949494949496,-406536.0796318697
-5.575757575757576,-406536.0796318697
-5.6565656565656575,-406536.0796318697
-5.737373737373738,-406536.0796318697
-5.818181818181818,-406536.0796318697
-5.8989898989899,-406536.0796318697
-5.97979797979798,-406536.0796318697
-6.060606060606061,-406536.0796318697
-6.141414141414142,-406536.0796318697
-6.222222222222222,-406536.0796318697
-6.303030303030304,-406536.0796318697
-6.383838383838384,-406536.0796318697
-6.464646464646465,-406536.0796318697
-6.545454545454546,-406536.0796318697
-6.626262626262627,-406536.0796318697
-6.707070707070708,-406536.0796318697
-6.787878787878788,-406536.0796318697
-6.868686868686869,-406536.0796318697
-6.94949494949495,-406536.0796318697
-7.030303030303031,-406536.0796318697
-7.111111111111112,-406536.0796318697
-7.191919191919193,-406536.0796318697
-7.272727272727273,-406536.0796318697
-7.353535353535354,-406536.0796318697
-7.434343434343435,-406536.0796318697
-7.515151515151516,-406536.0796318697
-7.595959595959597,-406536.0796318697
-7.676767676767677,-406536.0796318697
-7.757575757575758,-406536.0796318697
-7.838383838383839,-406536.0796318697
-7.91919191919192,-406536.0796318697
-8.0,-406536.0796318697
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.dcd b/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.dcd
deleted file mode 100644
index c07f7aa..0000000
Binary files a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.pdb b/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.pdb
deleted file mode 100644
index 7e3245b..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani1ccx_nnpops.pdb
+++ /dev/null
@@ -1,21 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-HETATM    1  O1x UNK A   1       1.410   0.566  -0.266  1.00  0.00           O  
-HETATM    2  C1x UNK A   1       0.458  -0.318   0.200  1.00  0.00           C  
-HETATM    3  C2x UNK A   1      -0.956   0.211   0.057  1.00  0.00           C  
-HETATM    4  H1x UNK A   1       1.732   0.251  -1.133  1.00  0.00           H  
-HETATM    5  H2x UNK A   1       0.660  -0.460   1.293  1.00  0.00           H  
-HETATM    6  H3x UNK A   1       0.568  -1.306  -0.296  1.00  0.00           H  
-HETATM    7  H4x UNK A   1      -1.089   0.835  -0.846  1.00  0.00           H  
-HETATM    8  H5x UNK A   1      -1.627  -0.670   0.064  1.00  0.00           H  
-HETATM    9  H6x UNK A   1      -1.154   0.890   0.926  1.00  0.00           H  
-TER      10      UNK A   1
-CONECT    1    2    4
-CONECT    2    1    3    5    6
-CONECT    3    2    7    8    9
-CONECT    4    1
-CONECT    5    2
-CONECT    6    2
-CONECT    7    3
-CONECT    8    3
-CONECT    9    3
-END
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.csv b/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.csv
deleted file mode 100644
index 0eed0c5..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.csv
+++ /dev/null
@@ -1,101 +0,0 @@
-bond distance [A],potential energy [kJ/mol]
-0.0,-405443.4121280159
-0.08080808080808081,-404959.55123111204
-0.16161616161616163,-404921.71679268894
-0.24242424242424243,-404929.43419435347
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-2.0202020202020203,-406232.16383267904
-2.101010101010101,-406222.4225398849
-2.181818181818182,-406218.8689005932
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-3.070707070707071,-406476.97472129576
-3.151515151515152,-406491.05427968403
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-4.202020202020202,-406534.1723125892
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-4.363636363636364,-406534.70681336924
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-4.606060606060606,-406534.28920964804
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-4.767676767676768,-406534.3346485596
-4.848484848484849,-406534.7302358163
-4.92929292929293,-406535.27375444636
-5.01010101010101,-406535.7466414023
-5.090909090909092,-406536.00508545106
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-5.333333333333334,-406536.0796318697
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-5.6565656565656575,-406536.0796318697
-5.737373737373738,-406536.0796318697
-5.818181818181818,-406536.0796318697
-5.8989898989899,-406536.0796318697
-5.97979797979798,-406536.0796318697
-6.060606060606061,-406536.0796318697
-6.141414141414142,-406536.0796318697
-6.222222222222222,-406536.0796318697
-6.303030303030304,-406536.0796318697
-6.383838383838384,-406536.0796318697
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-6.626262626262627,-406536.0796318697
-6.707070707070708,-406536.0796318697
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-6.868686868686869,-406536.0796318697
-6.94949494949495,-406536.0796318697
-7.030303030303031,-406536.0796318697
-7.111111111111112,-406536.0796318697
-7.191919191919193,-406536.0796318697
-7.272727272727273,-406536.0796318697
-7.353535353535354,-406536.0796318697
-7.434343434343435,-406536.0796318697
-7.515151515151516,-406536.0796318697
-7.595959595959597,-406536.0796318697
-7.676767676767677,-406536.0796318697
-7.757575757575758,-406536.0796318697
-7.838383838383839,-406536.0796318697
-7.91919191919192,-406536.0796318697
-8.0,-406536.0796318697
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.dcd b/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.dcd
deleted file mode 100644
index 2153d72..0000000
Binary files a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.pdb b/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.pdb
deleted file mode 100644
index 7e3245b..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani1ccx_torchani.pdb
+++ /dev/null
@@ -1,21 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-HETATM    1  O1x UNK A   1       1.410   0.566  -0.266  1.00  0.00           O  
-HETATM    2  C1x UNK A   1       0.458  -0.318   0.200  1.00  0.00           C  
-HETATM    3  C2x UNK A   1      -0.956   0.211   0.057  1.00  0.00           C  
-HETATM    4  H1x UNK A   1       1.732   0.251  -1.133  1.00  0.00           H  
-HETATM    5  H2x UNK A   1       0.660  -0.460   1.293  1.00  0.00           H  
-HETATM    6  H3x UNK A   1       0.568  -1.306  -0.296  1.00  0.00           H  
-HETATM    7  H4x UNK A   1      -1.089   0.835  -0.846  1.00  0.00           H  
-HETATM    8  H5x UNK A   1      -1.627  -0.670   0.064  1.00  0.00           H  
-HETATM    9  H6x UNK A   1      -1.154   0.890   0.926  1.00  0.00           H  
-TER      10      UNK A   1
-CONECT    1    2    4
-CONECT    2    1    3    5    6
-CONECT    3    2    7    8    9
-CONECT    4    1
-CONECT    5    2
-CONECT    6    2
-CONECT    7    3
-CONECT    8    3
-CONECT    9    3
-END
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.csv b/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.csv
deleted file mode 100644
index 01590fb..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.csv
+++ /dev/null
@@ -1,51 +0,0 @@
-bond distance [A],potential energy [kJ/mol]
-0.0,nan
-0.20408163265306123,-404464.43984736444
-0.40816326530612246,-404534.83071942633
-0.6122448979591837,-405747.6899908183
-0.8163265306122449,-406677.86155518796
-1.0204081632653061,-406894.8493935408
-1.2244897959183674,-406881.695710132
-1.4285714285714286,-406797.82931424706
-1.6326530612244898,-406695.24758846726
-1.836734693877551,-406595.5692729397
-2.0408163265306123,-406494.50043820235
-2.2448979591836737,-406387.1940485848
-2.4489795918367347,-406298.19283807103
-2.6530612244897958,-406239.0960308471
-2.857142857142857,-406195.93789198337
-3.0612244897959187,-406161.0462459957
-3.2653061224489797,-406137.46932178637
-3.4693877551020407,-406117.4398358744
-3.673469387755102,-406106.013339704
-3.8775510204081636,-406121.3346081065
-4.081632653061225,-406157.2470121133
-4.285714285714286,-406210.00601178646
-4.4897959183673475,-406263.23124017124
-4.6938775510204085,-406288.44624411134
-4.8979591836734695,-406323.70243815094
-5.1020408163265305,-406364.21245896496
-5.3061224489795915,-406416.3524155147
-5.510204081632653,-406454.70652465825
-5.714285714285714,-406457.68965289975
-5.918367346938775,-406457.68965289975
-6.122448979591837,-406457.68965289975
-6.326530612244898,-406457.68965289975
-6.530612244897959,-406457.68965289975
-6.73469387755102,-406457.68965289975
-6.938775510204081,-406457.68965289975
-7.142857142857143,-406457.68965289975
-7.346938775510204,-406457.68965289975
-7.551020408163265,-406457.68965289975
-7.755102040816327,-406457.68965289975
-7.959183673469388,-406457.68965289975
-8.16326530612245,-406457.68965289975
-8.36734693877551,-406457.68965289975
-8.571428571428571,-406457.68965289975
-8.775510204081632,-406457.68965289975
-8.979591836734695,-406457.68965289975
-9.183673469387756,-406457.68965289975
-9.387755102040817,-406457.68965289975
-9.591836734693878,-406457.68965289975
-9.795918367346939,-406457.68965289975
-10.0,-406457.68965289975
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.dcd b/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.dcd
deleted file mode 100644
index 9ef6488..0000000
Binary files a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.pdb b/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.pdb
deleted file mode 100644
index 1d077b8..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani2x_nnpops.pdb
+++ /dev/null
@@ -1,21 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.1.1, 2024-04-04
-HETATM    1  C1  UNL A   1      -0.891   0.159   0.016  1.00  0.00           C  
-HETATM    2  C2  UNL A   1       0.484  -0.446  -0.223  1.00  0.00           C  
-HETATM    3  O1  UNL A   1       1.402   0.601   0.004  1.00  0.00           O  
-HETATM    4  H1  UNL A   1      -0.925   0.795   0.909  1.00  0.00           H  
-HETATM    5  H2  UNL A   1      -1.644  -0.642  -0.011  1.00  0.00           H  
-HETATM    6  H3  UNL A   1      -1.094   0.800  -0.883  1.00  0.00           H  
-HETATM    7  H4  UNL A   1       0.709  -1.272   0.464  1.00  0.00           H  
-HETATM    8  H5  UNL A   1       0.591  -0.746  -1.271  1.00  0.00           H  
-HETATM    9  H6  UNL A   1       1.368   0.752   0.995  1.00  0.00           H  
-TER      10      UNL A   1
-CONECT    1    2    4    5    6
-CONECT    2    1    3    7    8
-CONECT    3    2    9
-CONECT    4    1
-CONECT    5    1
-CONECT    6    1
-CONECT    7    2
-CONECT    8    2
-CONECT    9    3
-END
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.csv b/test_stability_protocol/vacuum_ethanol_ani2x_torchani.csv
deleted file mode 100644
index 3a64c50..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.csv
+++ /dev/null
@@ -1,51 +0,0 @@
-bond distance [A],potential energy [kJ/mol]
-0.0,-405308.8461226833
-0.20408163265306123,-404549.2627221904
-0.40816326530612246,-404580.9229262979
-0.6122448979591837,-405743.41416063113
-0.8163265306122449,-406675.88774148986
-1.0204081632653061,-406896.5660958171
-1.2244897959183674,-406887.3856947073
-1.4285714285714286,-406807.53414930176
-1.6326530612244898,-406710.9643903323
-1.836734693877551,-406609.9463861441
-2.0408163265306123,-406506.564639164
-2.2448979591836737,-406406.82678822137
-2.4489795918367347,-406324.529107
-2.6530612244897958,-406273.35153696325
-2.857142857142857,-406243.69247396465
-3.0612244897959187,-406214.2159588529
-3.2653061224489797,-406186.57196474884
-3.4693877551020407,-406163.256460381
-3.673469387755102,-406147.0727647135
-3.8775510204081636,-406151.99334183073
-4.081632653061225,-406191.7207071632
-4.285714285714286,-406275.57180595776
-4.4897959183673475,-406391.92108425405
-4.6938775510204085,-406470.5114315043
-4.8979591836734695,-406489.87805654027
-5.1020408163265305,-406492.3776637072
-5.3061224489795915,-406492.3776637072
-5.510204081632653,-406492.3776637072
-5.714285714285714,-406492.3776637072
-5.918367346938775,-406492.3776637072
-6.122448979591837,-406492.3776637072
-6.326530612244898,-406492.3776637072
-6.530612244897959,-406492.3776637072
-6.73469387755102,-406492.3776637072
-6.938775510204081,-406492.3776637072
-7.142857142857143,-406492.3776637072
-7.346938775510204,-406492.3776637072
-7.551020408163265,-406492.3776637072
-7.755102040816327,-406492.3776637072
-7.959183673469388,-406492.3776637072
-8.16326530612245,-406492.3776637072
-8.36734693877551,-406492.3776637072
-8.571428571428571,-406492.3776637072
-8.775510204081632,-406492.3776637072
-8.979591836734695,-406492.3776637072
-9.183673469387756,-406492.3776637072
-9.387755102040817,-406492.3776637072
-9.591836734693878,-406492.3776637072
-9.795918367346939,-406492.3776637072
-10.0,-406492.3776637072
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.dcd b/test_stability_protocol/vacuum_ethanol_ani2x_torchani.dcd
deleted file mode 100644
index ee13471..0000000
Binary files a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.dcd and /dev/null differ
diff --git a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.pdb b/test_stability_protocol/vacuum_ethanol_ani2x_torchani.pdb
deleted file mode 100644
index 6baa88c..0000000
--- a/test_stability_protocol/vacuum_ethanol_ani2x_torchani.pdb
+++ /dev/null
@@ -1,21 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.1.1, 2024-04-04
-HETATM    1  C1  UNL A   1      -0.816  -0.277  -0.080  1.00  0.00           C  
-HETATM    2  C2  UNL A   1       0.425   0.516   0.165  1.00  0.00           C  
-HETATM    3  O1  UNL A   1       1.582  -0.218   0.188  1.00  0.00           O  
-HETATM    4  H1  UNL A   1      -1.687   0.363   0.227  1.00  0.00           H  
-HETATM    5  H2  UNL A   1      -0.868  -1.225   0.492  1.00  0.00           H  
-HETATM    6  H3  UNL A   1      -0.992  -0.499  -1.165  1.00  0.00           H  
-HETATM    7  H4  UNL A   1       0.323   1.014   1.159  1.00  0.00           H  
-HETATM    8  H5  UNL A   1       0.448   1.334  -0.596  1.00  0.00           H  
-HETATM    9  H6  UNL A   1       1.585  -1.008  -0.389  1.00  0.00           H  
-TER      10      UNL A   1
-CONECT    1    2    4    5    6
-CONECT    2    1    3    7    8
-CONECT    3    2    9
-CONECT    4    1
-CONECT    5    1
-CONECT    6    1
-CONECT    7    2
-CONECT    8    2
-CONECT    9    3
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.csv b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.csv
deleted file mode 100644
index dcfc7bf..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418818.920345332,-6418813.850277106,4.234646150208173,0.9572847779134269,0
-20,0.02000000000000001,-6418815.624311389,-6418808.464713736,5.979872714123565,0.9572847779134269,0.473
-30,0.03000000000000002,-6418812.924198882,-6418801.500192245,9.541612376682947,0.9572847779134269,0.493
-40,0.04000000000000003,-6418809.29827986,-6418794.164713642,12.639928120296485,0.9572847779134269,0.514
-50,0.05000000000000004,-6418806.852936285,-6418787.3669157885,16.2752053851393,0.9572847779134269,0.524
-60,0.060000000000000046,-6418803.535619434,-6418780.483699313,19.253532786223495,0.9572847779134269,0.528
-70,0.07000000000000005,-6418797.176098622,-6418773.359935766,19.89184718638674,0.9572847779134269,0.54
-80,0.08000000000000006,-6418794.666906321,-6418764.9045575,24.858248502524816,0.9572847779134269,0.532
-90,0.09000000000000007,-6418795.611804857,-6418757.839224785,31.54859139776505,0.9572847779134269,0.534
-100,0.10000000000000007,-6418790.3480408415,-6418753.820958416,30.508321014622023,0.9572847779134269,0.527
-110,0.11000000000000008,-6418785.156889102,-6418746.254108693,32.492562621180575,0.9572847779134269,0.53
-120,0.12000000000000009,-6418781.918444207,-6418738.442813914,36.31191973808309,0.9572847779134269,0.529
-130,0.1300000000000001,-6418779.17795677,-6418733.847583354,37.861046983902845,0.9572847779134269,0.519
-140,0.1400000000000001,-6418776.341383262,-6418727.537942982,40.76183817107864,0.9572847779134269,0.515
-150,0.1500000000000001,-6418772.0337852035,-6418723.835388124,40.25649115330845,0.9572847779134269,0.516
-160,0.16000000000000011,-6418774.19932113,-6418716.324321061,48.33862886405609,0.9572847779134269,0.514
-170,0.17000000000000012,-6418771.586844128,-6418714.422391369,47.745162208076025,0.9572847779134269,0.512
-180,0.18000000000000013,-6418761.1569670895,-6418703.901823067,47.82090979106705,0.9572847779134269,0.511
-190,0.19000000000000014,-6418756.106658126,-6418699.665268402,47.14124211140189,0.9572847779134269,0.51
-200,0.20000000000000015,-6418765.180375724,-6418696.905125052,57.02517492734947,0.9572847779134269,0.509
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.dcd
deleted file mode 100644
index 12c18a1..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.pdb
deleted file mode 100644
index 66c78e1..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVE.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1     -13.898   7.198   5.082  1.00  0.00           O  
-HETATM    2  H1  HOH A   1     -14.327   7.367   4.243  1.00  0.00           H  
-HETATM    3  H2  HOH A   1     -13.159   6.630   4.864  1.00  0.00           H  
-HETATM    4  O   HOH A   2     -11.687  18.777  22.719  1.00  0.00           O  
-HETATM    5  H1  HOH A   2     -12.369  19.327  22.335  1.00  0.00           H  
-HETATM    6  H2  HOH A   2     -11.648  19.047  23.637  1.00  0.00           H  
-HETATM    7  O   HOH A   3      13.064   7.040  16.214  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      13.243   7.292  15.308  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      12.779   7.850  16.637  1.00  0.00           H  
-HETATM   10  O   HOH A   4      -1.044   9.026   5.619  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      -1.468   9.393   6.395  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      -0.735   8.164   5.899  1.00  0.00           H  
-HETATM   13  O   HOH A   5      -9.759  16.593   4.491  1.00  0.00           O  
-HETATM   14  H1  HOH A   5     -10.329  15.832   4.600  1.00  0.00           H  
-HETATM   15  H2  HOH A   5     -10.198  17.129   3.830  1.00  0.00           H  
-HETATM   16  O   HOH A   6     -15.910   7.994   3.063  1.00  0.00           O  
-HETATM   17  H1  HOH A   6     -16.276   8.550   3.751  1.00  0.00           H  
-HETATM   18  H2  HOH A   6     -16.124   8.448   2.248  1.00  0.00           H  
-HETATM   19  O   HOH A   7       3.062  10.003  11.590  1.00  0.00           O  
-HETATM   20  H1  HOH A   7       2.234  10.086  12.063  1.00  0.00           H  
-HETATM   21  H2  HOH A   7       2.953  10.554  10.815  1.00  0.00           H  
-HETATM   22  O   HOH A   8       2.074  11.216   8.968  1.00  0.00           O  
-HETATM   23  H1  HOH A   8       1.586  11.232   8.145  1.00  0.00           H  
-HETATM   24  H2  HOH A   8       2.949  11.525   8.734  1.00  0.00           H  
-HETATM   25  O   HOH A   9     -15.768   4.861   7.428  1.00  0.00           O  
-HETATM   26  H1  HOH A   9     -16.207   5.619   7.044  1.00  0.00           H  
-HETATM   27  H2  HOH A   9     -15.201   5.230   8.106  1.00  0.00           H  
-HETATM   28  O   HOH A  10       4.739  -7.861   8.631  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       5.268  -8.623   8.398  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       5.259  -7.110   8.343  1.00  0.00           H  
-HETATM   31  O   HOH A  11      -4.073   0.129   1.973  1.00  0.00           O  
-HETATM   32  H1  HOH A  11      -4.418  -0.684   1.604  1.00  0.00           H  
-HETATM   33  H2  HOH A  11      -4.795   0.753   1.896  1.00  0.00           H  
-HETATM   34  O   HOH A  12       6.410  15.141   9.337  1.00  0.00           O  
-HETATM   35  H1  HOH A  12       5.678  15.535   9.812  1.00  0.00           H  
-HETATM   36  H2  HOH A  12       7.188  15.421   9.819  1.00  0.00           H  
-HETATM   37  O   HOH A  13      -7.796  18.541   8.441  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      -8.059  19.425   8.695  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      -6.894  18.637   8.135  1.00  0.00           H  
-HETATM   40  O   HOH A  14      -4.236  13.722   5.602  1.00  0.00           O  
-HETATM   41  H1  HOH A  14      -4.655  13.306   4.848  1.00  0.00           H  
-HETATM   42  H2  HOH A  14      -4.958  14.114   6.092  1.00  0.00           H  
-HETATM   43  O   HOH A  15       3.782  12.668   3.859  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       4.060  12.884   2.969  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       3.154  13.353   4.088  1.00  0.00           H  
-HETATM   46  O   HOH A  16       8.816  16.607  10.866  1.00  0.00           O  
-HETATM   47  H1  HOH A  16       8.477  17.365  11.342  1.00  0.00           H  
-HETATM   48  H2  HOH A  16       9.531  16.958  10.335  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -9.047  11.227   6.290  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -9.399  10.359   6.093  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -9.027  11.675   5.444  1.00  0.00           H  
-HETATM   52  O   HOH A  18       4.054   5.873  10.681  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       3.173   5.687  10.357  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       3.918   6.209  11.567  1.00  0.00           H  
-HETATM   55  O   HOH A  19       7.481  11.914   0.129  1.00  0.00           O  
-HETATM   56  H1  HOH A  19       8.169  12.560   0.290  1.00  0.00           H  
-HETATM   57  H2  HOH A  19       7.271  11.566   0.995  1.00  0.00           H  
-HETATM   58  O   HOH A  20      -9.403   3.868   7.016  1.00  0.00           O  
-HETATM   59  H1  HOH A  20     -10.322   3.792   6.762  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -9.042   2.993   6.874  1.00  0.00           H  
-HETATM   61  O   HOH A  21      21.649   6.038   9.111  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      21.871   6.936   8.865  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      21.407   5.616   8.287  1.00  0.00           H  
-HETATM   64  O   HOH A  22       2.365   4.877   4.508  1.00  0.00           O  
-HETATM   65  H1  HOH A  22       1.663   5.527   4.485  1.00  0.00           H  
-HETATM   66  H2  HOH A  22       2.982   5.213   5.158  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -6.603  19.570  15.264  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -5.889  19.712  15.886  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -6.662  20.390  14.774  1.00  0.00           H  
-HETATM   70  O   HOH A  24      -9.763  13.284  -0.061  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -9.126  12.583  -0.194  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      -9.485  13.978  -0.659  1.00  0.00           H  
-HETATM   73  O   HOH A  25       7.902  10.434   7.849  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       8.042  11.287   7.439  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       7.828  10.627   8.784  1.00  0.00           H  
-HETATM   76  O   HOH A  26       4.468   2.815  11.293  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       4.731   2.481  10.435  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       4.374   3.758  11.164  1.00  0.00           H  
-HETATM   79  O   HOH A  27     -14.508   8.854   7.188  1.00  0.00           O  
-HETATM   80  H1  HOH A  27     -13.635   9.180   7.408  1.00  0.00           H  
-HETATM   81  H2  HOH A  27     -14.402   8.445   6.329  1.00  0.00           H  
-HETATM   82  O   HOH A  28       7.910   5.090  -5.237  1.00  0.00           O  
-HETATM   83  H1  HOH A  28       7.985   4.486  -5.976  1.00  0.00           H  
-HETATM   84  H2  HOH A  28       7.472   4.581  -4.555  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -9.350  10.583   2.679  1.00  0.00           O  
-HETATM   86  H1  HOH A  29     -10.122  10.027   2.784  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -9.364  11.160   3.442  1.00  0.00           H  
-HETATM   88  O   HOH A  30       0.711  -7.291  14.202  1.00  0.00           O  
-HETATM   89  H1  HOH A  30       1.401  -6.671  14.438  1.00  0.00           H  
-HETATM   90  H2  HOH A  30       0.110  -6.784  13.656  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -1.048   3.750  -7.578  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -0.406   3.170  -7.987  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -1.144   4.475  -8.195  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -2.166  13.193   7.054  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -2.359  13.774   7.790  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -2.969  13.189   6.534  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.csv b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.csv
deleted file mode 100644
index 7f236a8..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418847.553994675,-6418842.906031919,3.882093241999139,0.9572847779134269,0
-20,0.02000000000000001,-6418845.648861392,-6418837.208149536,7.049890925238162,0.9572847779134269,0.538
-30,0.03000000000000002,-6418841.134067962,-6418830.110641991,9.207037515203712,0.9572847779134269,0.579
-40,0.04000000000000003,-6418839.110626746,-6418822.928367968,13.515822035816566,0.9572847779134269,0.586
-50,0.05000000000000004,-6418834.80553256,-6418816.210798687,15.530780793350882,0.9572847779134269,0.591
-60,0.060000000000000046,-6418830.694175437,-6418807.6938594,19.2104317809015,0.9572847779134269,0.597
-70,0.07000000000000005,-6418828.081072466,-6418800.748684618,22.828685107639345,0.9572847779134269,0.604
-80,0.08000000000000006,-6418825.605682433,-6418793.783640357,26.57855515769268,0.9572847779134269,0.601
-90,0.09000000000000007,-6418819.694667616,-6418785.953305745,28.18161843491523,0.9572847779134269,0.606
-100,0.10000000000000007,-6418813.089141422,-6418778.096421428,29.226783632206622,0.9572847779134269,0.609
-110,0.11000000000000008,-6418811.056936656,-6418772.932485467,31.84248284162501,0.9572847779134269,0.619
-120,0.12000000000000009,-6418809.946156629,-6418767.303392135,35.61628966215389,0.9572847779134269,0.622
-130,0.1300000000000001,-6418806.816004179,-6418761.582755452,37.77992604673129,0.9572847779134269,0.622
-140,0.1400000000000001,-6418807.7815596545,-6418755.605945438,43.578361094757504,0.9572847779134269,0.625
-150,0.1500000000000001,-6418799.133500225,-6418749.931281988,41.094907366204126,0.9572847779134269,0.629
-160,0.16000000000000011,-6418796.219619681,-6418741.412039653,45.776643917173075,0.9572847779134269,0.628
-170,0.17000000000000012,-6418790.845059349,-6418735.801130555,45.974048242425766,0.9572847779134269,0.607
-180,0.18000000000000013,-6418785.399451662,-6418726.276790252,49.38070641747384,0.9572847779134269,0.588
-190,0.19000000000000014,-6418783.559106055,-6418722.236852578,51.21786001522167,0.9572847779134269,0.582
-200,0.20000000000000015,-6418780.2226971835,-6418713.556874986,55.68094053201102,0.9572847779134269,0.578
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.dcd
deleted file mode 100644
index b5c1588..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.pdb
deleted file mode 100644
index e279a39..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NVT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -1.954   3.440  -5.037  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -1.651   4.343  -5.132  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -2.867   3.521  -4.762  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -5.919   2.864  10.079  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -5.890   3.820  10.107  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -6.331   2.661   9.239  1.00  0.00           H  
-HETATM    7  O   HOH A   3      13.075  10.851   5.328  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      13.032  11.484   6.044  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      13.847  10.320   5.521  1.00  0.00           H  
-HETATM   10  O   HOH A   4      -4.913  -4.307  -0.393  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      -4.156  -4.328   0.193  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      -4.947  -3.404  -0.708  1.00  0.00           H  
-HETATM   13  O   HOH A   5       9.560   0.219  -2.575  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       9.547   0.457  -3.502  1.00  0.00           H  
-HETATM   15  H2  HOH A   5       8.745  -0.265  -2.441  1.00  0.00           H  
-HETATM   16  O   HOH A   6      -3.070 -14.166   7.079  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      -3.617 -13.610   6.525  1.00  0.00           H  
-HETATM   18  H2  HOH A   6      -3.444 -15.042   6.984  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -2.522  -0.298  12.798  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -3.371  -0.627  12.504  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -2.451   0.571  12.403  1.00  0.00           H  
-HETATM   22  O   HOH A   8      -8.309   6.674   0.247  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      -8.047   7.533   0.580  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      -8.267   6.763  -0.705  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -5.107  -8.823   2.185  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -5.278  -8.124   1.555  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -5.059  -8.378   3.031  1.00  0.00           H  
-HETATM   28  O   HOH A  10      -1.179  -3.633   4.368  1.00  0.00           O  
-HETATM   29  H1  HOH A  10      -0.812  -2.849   3.959  1.00  0.00           H  
-HETATM   30  H2  HOH A  10      -0.766  -3.669   5.231  1.00  0.00           H  
-HETATM   31  O   HOH A  11       4.241 -11.509   8.623  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       3.917 -11.040   9.393  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       3.500 -12.045   8.340  1.00  0.00           H  
-HETATM   34  O   HOH A  12      15.456   3.621  16.964  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      15.925   3.112  17.625  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      14.531   3.500  17.179  1.00  0.00           H  
-HETATM   37  O   HOH A  13       8.681   7.570  -0.443  1.00  0.00           O  
-HETATM   38  H1  HOH A  13       9.438   6.991  -0.527  1.00  0.00           H  
-HETATM   39  H2  HOH A  13       8.109   7.128   0.184  1.00  0.00           H  
-HETATM   40  O   HOH A  14      -5.822  -3.054  -3.975  1.00  0.00           O  
-HETATM   41  H1  HOH A  14      -6.481  -3.702  -3.728  1.00  0.00           H  
-HETATM   42  H2  HOH A  14      -6.318  -2.245  -4.105  1.00  0.00           H  
-HETATM   43  O   HOH A  15       0.476   2.231   0.535  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       0.825   1.664   1.223  1.00  0.00           H  
-HETATM   45  H2  HOH A  15      -0.473   2.194   0.651  1.00  0.00           H  
-HETATM   46  O   HOH A  16      -3.078   9.016   7.697  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      -3.892   8.844   8.171  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      -2.510   8.280   7.922  1.00  0.00           H  
-HETATM   49  O   HOH A  17     -10.366   5.607  -2.670  1.00  0.00           O  
-HETATM   50  H1  HOH A  17     -10.090   4.705  -2.507  1.00  0.00           H  
-HETATM   51  H2  HOH A  17     -11.321   5.581  -2.605  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -3.082   6.608   1.462  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -2.374   6.320   2.039  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      -3.619   7.182   2.009  1.00  0.00           H  
-HETATM   55  O   HOH A  19       9.332   5.334 -18.149  1.00  0.00           O  
-HETATM   56  H1  HOH A  19      10.072   5.875 -18.423  1.00  0.00           H  
-HETATM   57  H2  HOH A  19       9.303   5.429 -17.197  1.00  0.00           H  
-HETATM   58  O   HOH A  20     -17.736  -5.793  12.304  1.00  0.00           O  
-HETATM   59  H1  HOH A  20     -18.096  -6.567  11.872  1.00  0.00           H  
-HETATM   60  H2  HOH A  20     -17.574  -5.174  11.591  1.00  0.00           H  
-HETATM   61  O   HOH A  21       5.034  -1.585   2.666  1.00  0.00           O  
-HETATM   62  H1  HOH A  21       4.742  -0.700   2.446  1.00  0.00           H  
-HETATM   63  H2  HOH A  21       4.346  -2.156   2.325  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -9.299  -1.492   4.260  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -8.829  -0.845   4.787  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -8.787  -1.563   3.455  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -0.775  -9.163   4.873  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -1.242  -8.330   4.944  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -1.341  -9.710   4.328  1.00  0.00           H  
-HETATM   70  O   HOH A  24      -1.986   2.110   1.470  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -1.846   3.053   1.559  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      -2.899   2.028   1.193  1.00  0.00           H  
-HETATM   73  O   HOH A  25       2.668  -0.662  -8.860  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       3.092   0.088  -8.444  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       1.731  -0.500  -8.750  1.00  0.00           H  
-HETATM   76  O   HOH A  26       1.944 -15.247   5.305  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       2.035 -15.230   4.352  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       1.034 -15.502   5.455  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -7.282   3.032   7.228  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -7.321   3.654   6.502  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -8.191   2.935   7.510  1.00  0.00           H  
-HETATM   82  O   HOH A  28       5.842  20.063  -4.579  1.00  0.00           O  
-HETATM   83  H1  HOH A  28       5.849  19.302  -5.160  1.00  0.00           H  
-HETATM   84  H2  HOH A  28       6.368  19.796  -3.826  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -8.570   1.110   3.042  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -9.404   0.840   3.428  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -7.991   1.242   3.792  1.00  0.00           H  
-HETATM   88  O   HOH A  30     -19.868  -7.194  -2.050  1.00  0.00           O  
-HETATM   89  H1  HOH A  30     -20.247  -8.060  -2.201  1.00  0.00           H  
-HETATM   90  H2  HOH A  30     -19.604  -7.204  -1.131  1.00  0.00           H  
-HETATM   91  O   HOH A  31     -18.510  -2.238  -2.261  1.00  0.00           O  
-HETATM   92  H1  HOH A  31     -19.180  -2.859  -2.549  1.00  0.00           H  
-HETATM   93  H2  HOH A  31     -18.924  -1.380  -2.353  1.00  0.00           H  
-HETATM   94  O   HOH A  32     -10.108  -0.524   1.083  1.00  0.00           O  
-HETATM   95  H1  HOH A  32     -10.523  -1.031   0.385  1.00  0.00           H  
-HETATM   96  H2  HOH A  32     -10.833  -0.248   1.643  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.csv b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.csv
deleted file mode 100644
index d4c33b2..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418817.658394059,-6418812.860492285,4.007326011390198,0.9572847779134269,0
-20,0.02000000000000001,-6418814.854370881,-6418806.55636682,6.930697850932685,0.9572847779134269,0.944
-30,0.03000000000000002,-6418812.0556684295,-6418797.8882446475,11.832982105233206,0.9591038217307927,0.869
-40,0.04000000000000003,-6418807.152461922,-6418790.031476956,14.299869322747783,0.9591038217307927,0.884
-50,0.05000000000000004,-6418802.390724157,-6418785.337122319,14.243589270819507,0.9563957067189977,0.853
-60,0.060000000000000046,-6418801.232996538,-6418779.405386188,18.23095904001301,0.9563957067189977,0.865
-70,0.07000000000000005,-6418799.264953482,-6418771.062845419,23.555096901759775,0.9563957067189977,0.876
-80,0.08000000000000006,-6418791.99026761,-6418765.985386251,21.719918915154082,0.9526008279569849,0.861
-90,0.09000000000000007,-6418788.527100241,-6418760.287392286,23.58650126006814,0.9526008279569849,0.87
-100,0.10000000000000007,-6418781.998881081,-6418749.102926019,27.475513796800087,0.9443933221838144,0.855
-110,0.11000000000000008,-6418783.222648312,-6418744.636426579,32.228165000326136,0.9443933221838144,0.854
-120,0.12000000000000009,-6418778.29690696,-6418737.659611243,33.941272628748614,0.9443933221838144,0.859
-130,0.1300000000000001,-6418778.1519953925,-6418731.654239138,38.836073951202145,0.9532981373012805,0.841
-140,0.1400000000000001,-6418774.589925096,-6418727.561832058,39.279024325636826,0.9532981373012805,0.843
-150,0.1500000000000001,-6418771.759298283,-6418718.272850357,44.67320177007398,0.9532981373012805,0.842
-160,0.16000000000000011,-6418763.031114962,-6418708.843930281,45.25847440816013,0.9532981373012805,0.846
-170,0.17000000000000012,-6418756.551721298,-6418700.402457482,46.897251340598494,0.9532981373012805,0.847
-180,0.18000000000000013,-6418758.994873987,-6418695.082808922,53.380934590076414,0.9529363864008477,0.836
-190,0.19000000000000014,-6418756.812123942,-6418689.962862198,55.83415376933536,0.9529363864008477,0.836
-200,0.20000000000000015,-6418754.799011197,-6418684.431561916,58.77263085646924,0.9589116061400611,0.834
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.dcd
deleted file mode 100644
index 094ee63..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.pdb
deleted file mode 100644
index 1926069..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_nnpops_NpT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1       9.259  -4.174  -9.837  1.00  0.00           O  
-HETATM    2  H1  HOH A   1       8.487  -4.421  -9.327  1.00  0.00           H  
-HETATM    3  H2  HOH A   1       9.995  -4.552  -9.355  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -0.789   7.776  -5.970  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -0.946   7.190  -5.230  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -0.029   8.296  -5.706  1.00  0.00           H  
-HETATM    7  O   HOH A   3       0.703  -4.038  -2.268  1.00  0.00           O  
-HETATM    8  H1  HOH A   3       0.251  -4.241  -1.450  1.00  0.00           H  
-HETATM    9  H2  HOH A   3       1.583  -3.775  -1.997  1.00  0.00           H  
-HETATM   10  O   HOH A   4     -19.844 -10.080  -0.870  1.00  0.00           O  
-HETATM   11  H1  HOH A   4     -19.372 -10.752  -1.362  1.00  0.00           H  
-HETATM   12  H2  HOH A   4     -19.459 -10.110   0.006  1.00  0.00           H  
-HETATM   13  O   HOH A   5     -17.030   1.819 -12.168  1.00  0.00           O  
-HETATM   14  H1  HOH A   5     -17.539   2.301 -12.820  1.00  0.00           H  
-HETATM   15  H2  HOH A   5     -16.143   1.792 -12.528  1.00  0.00           H  
-HETATM   16  O   HOH A   6      14.366  -1.382   9.319  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      15.172  -1.691   9.733  1.00  0.00           H  
-HETATM   18  H2  HOH A   6      14.221  -0.514   9.694  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -3.022 -12.259   7.482  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -3.198 -11.318   7.461  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -3.037 -12.485   8.412  1.00  0.00           H  
-HETATM   22  O   HOH A   8     -11.892  -6.770   3.363  1.00  0.00           O  
-HETATM   23  H1  HOH A   8     -11.135  -7.094   2.876  1.00  0.00           H  
-HETATM   24  H2  HOH A   8     -11.939  -5.840   3.143  1.00  0.00           H  
-HETATM   25  O   HOH A   9       6.263  -5.149  17.298  1.00  0.00           O  
-HETATM   26  H1  HOH A   9       5.773  -5.303  16.490  1.00  0.00           H  
-HETATM   27  H2  HOH A   9       7.177  -5.295  17.056  1.00  0.00           H  
-HETATM   28  O   HOH A  10       2.302 -14.669   4.223  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       2.734 -14.211   4.943  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       3.005 -15.151   3.788  1.00  0.00           H  
-HETATM   31  O   HOH A  11     -11.976  -9.277   7.738  1.00  0.00           O  
-HETATM   32  H1  HOH A  11     -11.285  -9.908   7.936  1.00  0.00           H  
-HETATM   33  H2  HOH A  11     -11.547  -8.613   7.198  1.00  0.00           H  
-HETATM   34  O   HOH A  12      20.245   1.693   2.222  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      20.512   2.610   2.155  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      21.064   1.200   2.168  1.00  0.00           H  
-HETATM   37  O   HOH A  13      -8.317  -6.525  -3.641  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      -7.987  -6.312  -4.514  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      -8.745  -5.722  -3.344  1.00  0.00           H  
-HETATM   40  O   HOH A  14       0.851 -15.448   1.927  1.00  0.00           O  
-HETATM   41  H1  HOH A  14       1.625 -15.798   1.487  1.00  0.00           H  
-HETATM   42  H2  HOH A  14       1.201 -14.897   2.627  1.00  0.00           H  
-HETATM   43  O   HOH A  15       7.323  -8.106   0.474  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       7.819  -8.423   1.229  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       7.888  -8.290  -0.277  1.00  0.00           H  
-HETATM   46  O   HOH A  16      -4.648  -8.935   6.789  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      -3.760  -9.020   7.137  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      -4.533  -8.509   5.939  1.00  0.00           H  
-HETATM   49  O   HOH A  17     -12.098  -0.168   2.482  1.00  0.00           O  
-HETATM   50  H1  HOH A  17     -11.839  -1.028   2.813  1.00  0.00           H  
-HETATM   51  H2  HOH A  17     -11.278   0.323   2.423  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -0.491  -8.142   5.615  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -0.980  -7.684   4.930  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       0.291  -7.606   5.749  1.00  0.00           H  
-HETATM   55  O   HOH A  19     -16.318  -4.073 -11.050  1.00  0.00           O  
-HETATM   56  H1  HOH A  19     -15.634  -4.543 -10.573  1.00  0.00           H  
-HETATM   57  H2  HOH A  19     -16.041  -3.157 -11.027  1.00  0.00           H  
-HETATM   58  O   HOH A  20      -5.172  -9.327  11.260  1.00  0.00           O  
-HETATM   59  H1  HOH A  20      -4.579  -8.756  10.771  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -5.105  -9.024  12.166  1.00  0.00           H  
-HETATM   61  O   HOH A  21      -3.023  -1.746 -19.794  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      -2.215  -2.248 -19.690  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      -2.976  -1.072 -19.116  1.00  0.00           H  
-HETATM   64  O   HOH A  22     -11.445  -3.878  -3.850  1.00  0.00           O  
-HETATM   65  H1  HOH A  22     -10.738  -3.909  -3.207  1.00  0.00           H  
-HETATM   66  H2  HOH A  22     -12.114  -3.326  -3.445  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -4.216  -7.413  -5.370  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -4.824  -6.933  -5.932  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -3.376  -7.363  -5.826  1.00  0.00           H  
-HETATM   70  O   HOH A  24       1.205  -0.340   4.917  1.00  0.00           O  
-HETATM   71  H1  HOH A  24       1.553  -0.574   5.778  1.00  0.00           H  
-HETATM   72  H2  HOH A  24       0.511   0.292   5.102  1.00  0.00           H  
-HETATM   73  O   HOH A  25       7.503 -14.110  -7.347  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       6.695 -13.650  -7.118  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       8.203 -13.519  -7.067  1.00  0.00           H  
-HETATM   76  O   HOH A  26       5.463 -12.486   3.457  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       5.206 -12.652   4.364  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       4.765 -11.933   3.108  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -5.651 -16.005   2.640  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -4.829 -15.777   2.206  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -6.157 -16.465   1.971  1.00  0.00           H  
-HETATM   82  O   HOH A  28      -7.632  -1.133 -12.695  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      -7.220  -1.430 -11.884  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      -7.609  -0.177 -12.640  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -7.712 -10.319  -7.845  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -6.760 -10.257  -7.768  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -8.015 -10.471  -6.950  1.00  0.00           H  
-HETATM   88  O   HOH A  30      -5.564 -22.696  -4.106  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      -6.091 -22.054  -3.630  1.00  0.00           H  
-HETATM   90  H2  HOH A  30      -4.723 -22.702  -3.650  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -4.799   3.576  -0.502  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -4.247   3.808  -1.249  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -4.389   2.792  -0.135  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -7.201 -17.093  -9.352  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -6.698 -16.745 -10.089  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -7.483 -17.961  -9.642  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.csv b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.csv
deleted file mode 100644
index a0c4246..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418779.0765499715,-6418773.5038828375,4.654429167547513,0.9572847779134269,0
-20,0.02000000000000001,-6418775.036240204,-6418766.400379421,7.212884126221413,0.9572847779134269,0.79
-30,0.03000000000000002,-6418774.143609988,-6418758.106133855,13.3948959961337,0.9572847779134269,0.799
-40,0.04000000000000003,-6418769.857920807,-6418751.16394265,15.613672069548564,0.9572847779134269,0.766
-50,0.05000000000000004,-6418766.0867772335,-6418745.592738088,17.11712744678872,0.9572847779134269,0.771
-60,0.060000000000000046,-6418763.408573601,-6418738.029040709,21.197612436685297,0.9572847779134269,0.785
-70,0.07000000000000005,-6418759.9673151085,-6418733.505043244,22.101942756122543,0.9572847779134269,0.799
-80,0.08000000000000006,-6418758.9119332405,-6418727.142901481,26.53427963293217,0.9572847779134269,0.797
-90,0.09000000000000007,-6418754.9073036425,-6418722.531172816,27.041343762167166,0.9572847779134269,0.792
-100,0.10000000000000007,-6418750.789373857,-6418713.582924212,31.075745288157165,0.9572847779134269,0.793
-110,0.11000000000000008,-6418744.726248843,-6418707.455514414,31.129437527057792,0.9572847779134269,0.796
-120,0.12000000000000009,-6418741.973242047,-6418703.121594679,32.44985504406161,0.9572847779134269,0.8
-130,0.1300000000000001,-6418733.671655847,-6418693.768091188,33.328442334510875,0.9572847779134269,0.795
-140,0.1400000000000001,-6418734.22156864,-6418688.823197494,37.917840366957876,0.9572847779134269,0.8
-150,0.1500000000000001,-6418737.686926898,-6418683.66200813,45.12294591109797,0.9572847779134269,0.795
-160,0.16000000000000011,-6418733.336763023,-6418676.896203838,47.140548424144825,0.9572847779134269,0.791
-170,0.17000000000000012,-6418729.026974078,-6418667.262476863,51.5872329036013,0.9572847779134269,0.79
-180,0.18000000000000013,-6418720.32351649,-6418660.805197043,49.711169778241185,0.9572847779134269,0.788
-190,0.19000000000000014,-6418723.846463793,-6418656.6269202,56.14342231161858,0.9572847779134269,0.792
-200,0.20000000000000015,-6418725.755978852,-6418650.600047222,62.77208953128589,0.9572847779134269,0.789
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.dcd
deleted file mode 100644
index 4652e32..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.pdb
deleted file mode 100644
index 5f7f08e..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVE.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -3.287 -13.960 -17.512  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -3.654 -14.773 -17.166  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -3.892 -13.279 -17.219  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -9.989  -9.237  -3.648  1.00  0.00           O  
-HETATM    5  H1  HOH A   2     -10.540  -9.902  -4.059  1.00  0.00           H  
-HETATM    6  H2  HOH A   2     -10.600  -8.548  -3.386  1.00  0.00           H  
-HETATM    7  O   HOH A   3      -0.628   5.302 -17.794  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      -1.556   5.411 -18.004  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      -0.612   4.622 -17.121  1.00  0.00           H  
-HETATM   10  O   HOH A   4       4.265  -2.869 -13.613  1.00  0.00           O  
-HETATM   11  H1  HOH A   4       3.670  -3.543 -13.943  1.00  0.00           H  
-HETATM   12  H2  HOH A   4       4.416  -3.109 -12.699  1.00  0.00           H  
-HETATM   13  O   HOH A   5      -4.647   7.080 -10.180  1.00  0.00           O  
-HETATM   14  H1  HOH A   5      -4.112   6.627  -9.528  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      -5.166   7.704  -9.673  1.00  0.00           H  
-HETATM   16  O   HOH A   6      10.655   5.413 -10.156  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      10.548   6.133 -10.778  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       9.930   5.519  -9.540  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -1.147   3.276   9.113  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -1.456   3.291  10.018  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -0.599   4.056   9.033  1.00  0.00           H  
-HETATM   22  O   HOH A   8      -1.561  -1.505   2.268  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      -0.753  -1.901   2.593  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      -2.259  -1.979   2.720  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -0.921   0.665   0.566  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -1.216   0.004   1.191  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -1.627   1.312   0.549  1.00  0.00           H  
-HETATM   28  O   HOH A  10       1.880   6.212  13.097  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       1.430   6.977  13.453  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       1.199   5.727  12.631  1.00  0.00           H  
-HETATM   31  O   HOH A  11       1.570   1.261  -8.325  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       0.749   0.936  -8.694  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       1.902   1.874  -8.980  1.00  0.00           H  
-HETATM   34  O   HOH A  12       7.173   9.711  -1.885  1.00  0.00           O  
-HETATM   35  H1  HOH A  12       6.242   9.695  -1.666  1.00  0.00           H  
-HETATM   36  H2  HOH A  12       7.615   9.468  -1.071  1.00  0.00           H  
-HETATM   37  O   HOH A  13       3.592   0.524  -0.005  1.00  0.00           O  
-HETATM   38  H1  HOH A  13       3.128   0.507   0.833  1.00  0.00           H  
-HETATM   39  H2  HOH A  13       2.969   0.153  -0.631  1.00  0.00           H  
-HETATM   40  O   HOH A  14       5.777  -6.025 -16.035  1.00  0.00           O  
-HETATM   41  H1  HOH A  14       5.287  -6.606 -16.617  1.00  0.00           H  
-HETATM   42  H2  HOH A  14       5.418  -6.199 -15.165  1.00  0.00           H  
-HETATM   43  O   HOH A  15       4.865   1.117  -5.748  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       5.704   1.568  -5.840  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       4.356   1.398  -6.508  1.00  0.00           H  
-HETATM   46  O   HOH A  16      12.203  -4.590  -4.243  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      12.022  -4.421  -5.168  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      12.114  -5.539  -4.151  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -2.146   9.188  -4.417  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -2.255   8.239  -4.350  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -2.296   9.510  -3.528  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -2.197   2.371 -13.304  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -1.815   2.574 -12.450  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      -3.068   2.029 -13.102  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -7.334  -6.353 -19.904  1.00  0.00           O  
-HETATM   56  H1  HOH A  19      -7.385  -6.526 -20.844  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -8.008  -5.692 -19.745  1.00  0.00           H  
-HETATM   58  O   HOH A  20       4.373  -2.305  -7.191  1.00  0.00           O  
-HETATM   59  H1  HOH A  20       3.733  -2.980  -7.416  1.00  0.00           H  
-HETATM   60  H2  HOH A  20       4.021  -1.895  -6.401  1.00  0.00           H  
-HETATM   61  O   HOH A  21       0.850   7.039 -12.376  1.00  0.00           O  
-HETATM   62  H1  HOH A  21       1.393   6.450 -12.900  1.00  0.00           H  
-HETATM   63  H2  HOH A  21       1.432   7.765 -12.152  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -7.113  19.326 -14.842  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -6.707  18.539 -14.478  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -6.423  19.989 -14.809  1.00  0.00           H  
-HETATM   67  O   HOH A  23       4.825  -7.319   1.498  1.00  0.00           O  
-HETATM   68  H1  HOH A  23       4.137  -6.673   1.338  1.00  0.00           H  
-HETATM   69  H2  HOH A  23       4.685  -7.989   0.828  1.00  0.00           H  
-HETATM   70  O   HOH A  24       1.882   2.504  -5.598  1.00  0.00           O  
-HETATM   71  H1  HOH A  24       1.815   2.500  -6.553  1.00  0.00           H  
-HETATM   72  H2  HOH A  24       1.656   1.611  -5.338  1.00  0.00           H  
-HETATM   73  O   HOH A  25       4.755  -7.149  -3.488  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       4.755  -8.002  -3.054  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       3.988  -6.699  -3.134  1.00  0.00           H  
-HETATM   76  O   HOH A  26      -2.320 -19.034   3.560  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      -1.860 -19.713   3.067  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      -2.640 -19.481   4.344  1.00  0.00           H  
-HETATM   79  O   HOH A  27       1.954 -17.056 -12.651  1.00  0.00           O  
-HETATM   80  H1  HOH A  27       1.818 -17.424 -13.524  1.00  0.00           H  
-HETATM   81  H2  HOH A  27       1.074 -16.845 -12.340  1.00  0.00           H  
-HETATM   82  O   HOH A  28      -1.256   6.606  -4.102  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      -0.544   6.421  -3.490  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      -1.315   5.822  -4.647  1.00  0.00           H  
-HETATM   85  O   HOH A  29     -11.349   4.061   4.468  1.00  0.00           O  
-HETATM   86  H1  HOH A  29     -12.089   4.408   3.970  1.00  0.00           H  
-HETATM   87  H2  HOH A  29     -11.733   3.387   5.030  1.00  0.00           H  
-HETATM   88  O   HOH A  30      -9.494 -21.738   3.938  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      -8.844 -21.152   4.326  1.00  0.00           H  
-HETATM   90  H2  HOH A  30     -10.302 -21.552   4.418  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -8.514 -10.224 -11.650  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -9.321 -10.406 -11.169  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -8.809  -9.847 -12.479  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -2.464  -7.057 -18.300  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -2.497  -7.518 -17.462  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -3.359  -6.747 -18.438  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.csv b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.csv
deleted file mode 100644
index 2f99787..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418847.674493494,-6418842.482364585,4.33659424776785,0.9572847779134269,0
-20,0.02000000000000001,-6418844.85169128,-6418836.433166506,7.03135972580871,0.9572847779134269,0.644
-30,0.03000000000000002,-6418841.749394401,-6418829.072129624,10.588364515383613,0.9572847779134269,0.647
-40,0.04000000000000003,-6418835.230877744,-6418820.101242626,12.636644767826354,0.9572847779134269,0.712
-50,0.05000000000000004,-6418833.321988653,-6418813.527799772,16.532595228908257,0.9572847779134269,0.769
-60,0.060000000000000046,-6418828.55555613,-6418806.277043996,18.60756334114905,0.9572847779134269,0.737
-70,0.07000000000000005,-6418826.943688804,-6418798.506163325,23.751723339978557,0.9572847779134269,0.726
-80,0.08000000000000006,-6418824.790985219,-6418790.84925289,28.348972787849934,0.9572847779134269,0.754
-90,0.09000000000000007,-6418820.629863649,-6418785.529990833,29.316280313945434,0.9572847779134269,0.772
-100,0.10000000000000007,-6418817.532574512,-6418778.362349451,32.715938998263766,0.9572847779134269,0.791
-110,0.11000000000000008,-6418814.4305906175,-6418771.387409348,35.95072763772382,0.9572847779134269,0.786
-120,0.12000000000000009,-6418815.571104119,-6418764.508318972,42.64889878239572,0.9572847779134269,0.794
-130,0.1300000000000001,-6418806.118362962,-6418753.580852458,43.88062580853108,0.9572847779134269,0.753
-140,0.1400000000000001,-6418808.277013242,-6418747.332835074,50.90208218383567,0.9572847779134269,0.761
-150,0.1500000000000001,-6418798.9757563155,-6418738.536535053,50.480329709890256,0.9572847779134269,0.767
-160,0.16000000000000011,-6418795.682226244,-6418729.882615181,54.957459607832824,0.9572847779134269,0.779
-170,0.17000000000000012,-6418794.022472376,-6418720.348711364,61.5341440403288,0.9572847779134269,0.783
-180,0.18000000000000013,-6418783.796973854,-6418710.415261942,61.29021742231453,0.9572847779134269,0.79
-190,0.19000000000000014,-6418777.727589161,-6418705.338203122,60.46140235469333,0.9572847779134269,0.793
-200,0.20000000000000015,-6418775.90351872,-6418694.375462745,68.09424509779846,0.9572847779134269,0.784
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.dcd
deleted file mode 100644
index 2aa0643..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.pdb
deleted file mode 100644
index 087fb0d..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NVT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1       1.434  -3.688  18.270  1.00  0.00           O  
-HETATM    2  H1  HOH A   1       1.790  -4.576  18.246  1.00  0.00           H  
-HETATM    3  H2  HOH A   1       1.624  -3.329  17.403  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -7.137   3.819  -4.454  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -6.669   4.649  -4.542  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -7.408   3.600  -5.345  1.00  0.00           H  
-HETATM    7  O   HOH A   3      -8.138 -11.170   0.141  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      -8.785 -10.488  -0.042  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      -8.226 -11.785  -0.587  1.00  0.00           H  
-HETATM   10  O   HOH A   4     -10.283  -9.206  -4.361  1.00  0.00           O  
-HETATM   11  H1  HOH A   4     -11.235  -9.298  -4.370  1.00  0.00           H  
-HETATM   12  H2  HOH A   4     -10.127  -8.356  -3.949  1.00  0.00           H  
-HETATM   13  O   HOH A   5      -8.242   3.492  10.748  1.00  0.00           O  
-HETATM   14  H1  HOH A   5      -7.996   3.708   9.849  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      -9.199   3.468  10.736  1.00  0.00           H  
-HETATM   16  O   HOH A   6       4.252   4.143   2.065  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       4.480   4.173   1.136  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       3.349   4.457   2.100  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -7.970  -6.249  18.133  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -7.556  -6.099  17.283  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -8.888  -6.423  17.925  1.00  0.00           H  
-HETATM   22  O   HOH A   8       3.158  -2.906  12.282  1.00  0.00           O  
-HETATM   23  H1  HOH A   8       4.090  -3.051  12.117  1.00  0.00           H  
-HETATM   24  H2  HOH A   8       2.816  -2.572  11.453  1.00  0.00           H  
-HETATM   25  O   HOH A   9     -21.200  -2.995  -0.512  1.00  0.00           O  
-HETATM   26  H1  HOH A   9     -20.426  -3.432  -0.867  1.00  0.00           H  
-HETATM   27  H2  HOH A   9     -21.563  -3.621   0.114  1.00  0.00           H  
-HETATM   28  O   HOH A  10     -11.637 -10.925   7.660  1.00  0.00           O  
-HETATM   29  H1  HOH A  10     -11.633 -11.658   8.276  1.00  0.00           H  
-HETATM   30  H2  HOH A  10     -12.564 -10.730   7.524  1.00  0.00           H  
-HETATM   31  O   HOH A  11      -0.541 -16.952  -2.516  1.00  0.00           O  
-HETATM   32  H1  HOH A  11      -0.511 -16.805  -1.571  1.00  0.00           H  
-HETATM   33  H2  HOH A  11      -1.347 -16.521  -2.801  1.00  0.00           H  
-HETATM   34  O   HOH A  12      -6.985   0.627   7.450  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      -7.087   1.003   6.575  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      -7.876   0.575   7.794  1.00  0.00           H  
-HETATM   37  O   HOH A  13     -10.956  -6.373  10.069  1.00  0.00           O  
-HETATM   38  H1  HOH A  13     -11.465  -7.142  10.327  1.00  0.00           H  
-HETATM   39  H2  HOH A  13     -11.452  -5.630  10.413  1.00  0.00           H  
-HETATM   40  O   HOH A  14     -14.287  -2.091   1.742  1.00  0.00           O  
-HETATM   41  H1  HOH A  14     -13.743  -2.522   1.083  1.00  0.00           H  
-HETATM   42  H2  HOH A  14     -13.766  -1.341   2.030  1.00  0.00           H  
-HETATM   43  O   HOH A  15     -14.341  10.855   2.273  1.00  0.00           O  
-HETATM   44  H1  HOH A  15     -15.184  10.638   1.875  1.00  0.00           H  
-HETATM   45  H2  HOH A  15     -14.526  10.914   3.211  1.00  0.00           H  
-HETATM   46  O   HOH A  16     -10.885  -2.801   5.754  1.00  0.00           O  
-HETATM   47  H1  HOH A  16     -11.739  -3.098   5.441  1.00  0.00           H  
-HETATM   48  H2  HOH A  16     -11.088  -2.116   6.391  1.00  0.00           H  
-HETATM   49  O   HOH A  17     -13.952  -3.496  -1.121  1.00  0.00           O  
-HETATM   50  H1  HOH A  17     -14.719  -4.063  -1.036  1.00  0.00           H  
-HETATM   51  H2  HOH A  17     -14.093  -3.023  -1.941  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -3.401   1.345   5.430  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -3.425   0.691   6.129  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      -3.753   2.139   5.832  1.00  0.00           H  
-HETATM   55  O   HOH A  19     -15.349   3.838 -20.869  1.00  0.00           O  
-HETATM   56  H1  HOH A  19     -16.275   3.618 -20.968  1.00  0.00           H  
-HETATM   57  H2  HOH A  19     -14.902   2.992 -20.849  1.00  0.00           H  
-HETATM   58  O   HOH A  20       0.486 -19.399   8.828  1.00  0.00           O  
-HETATM   59  H1  HOH A  20      -0.125 -19.821   8.224  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -0.027 -18.704   9.242  1.00  0.00           H  
-HETATM   61  O   HOH A  21       8.169  -4.387  11.746  1.00  0.00           O  
-HETATM   62  H1  HOH A  21       7.572  -4.949  12.239  1.00  0.00           H  
-HETATM   63  H2  HOH A  21       8.676  -3.929  12.417  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -7.844   0.200  14.597  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -8.747   0.311  14.894  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -7.882   0.347  13.652  1.00  0.00           H  
-HETATM   67  O   HOH A  23     -14.233  -0.743  -2.850  1.00  0.00           O  
-HETATM   68  H1  HOH A  23     -14.941  -0.513  -2.249  1.00  0.00           H  
-HETATM   69  H2  HOH A  23     -14.660  -0.821  -3.704  1.00  0.00           H  
-HETATM   70  O   HOH A  24     -11.457 -11.225  11.423  1.00  0.00           O  
-HETATM   71  H1  HOH A  24     -10.808 -11.599  12.019  1.00  0.00           H  
-HETATM   72  H2  HOH A  24     -11.322 -11.691  10.598  1.00  0.00           H  
-HETATM   73  O   HOH A  25     -13.632   6.475   5.291  1.00  0.00           O  
-HETATM   74  H1  HOH A  25     -13.791   5.870   4.566  1.00  0.00           H  
-HETATM   75  H2  HOH A  25     -13.884   7.332   4.947  1.00  0.00           H  
-HETATM   76  O   HOH A  26     -12.920  -5.668   7.280  1.00  0.00           O  
-HETATM   77  H1  HOH A  26     -13.562  -5.143   6.802  1.00  0.00           H  
-HETATM   78  H2  HOH A  26     -12.760  -5.176   8.086  1.00  0.00           H  
-HETATM   79  O   HOH A  27     -20.030   7.072  13.158  1.00  0.00           O  
-HETATM   80  H1  HOH A  27     -19.078   7.093  13.060  1.00  0.00           H  
-HETATM   81  H2  HOH A  27     -20.173   7.012  14.103  1.00  0.00           H  
-HETATM   82  O   HOH A  28      -3.530   4.132   3.530  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      -3.611   3.250   3.893  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      -4.315   4.244   2.994  1.00  0.00           H  
-HETATM   85  O   HOH A  29     -27.246  -9.122  11.694  1.00  0.00           O  
-HETATM   86  H1  HOH A  29     -27.657  -9.724  11.073  1.00  0.00           H  
-HETATM   87  H2  HOH A  29     -27.378  -8.255  11.310  1.00  0.00           H  
-HETATM   88  O   HOH A  30     -12.358  -8.631  10.623  1.00  0.00           O  
-HETATM   89  H1  HOH A  30     -13.126  -8.721  11.187  1.00  0.00           H  
-HETATM   90  H2  HOH A  30     -11.790  -9.360  10.871  1.00  0.00           H  
-HETATM   91  O   HOH A  31     -15.160  -1.244   4.456  1.00  0.00           O  
-HETATM   92  H1  HOH A  31     -15.631  -0.422   4.586  1.00  0.00           H  
-HETATM   93  H2  HOH A  31     -15.631  -1.682   3.747  1.00  0.00           H  
-HETATM   94  O   HOH A  32       2.189   7.474   5.937  1.00  0.00           O  
-HETATM   95  H1  HOH A  32       1.243   7.508   5.794  1.00  0.00           H  
-HETATM   96  H2  HOH A  32       2.499   8.347   5.696  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.csv b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.csv
deleted file mode 100644
index 24011a8..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.csv
+++ /dev/null
@@ -1,21 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-10,0.010000000000000002,-6418821.62765647,-6418816.951357877,3.9057600326562056,0.9572847779134269,0
-20,0.02000000000000001,-6418818.105022151,-6418808.728643116,7.831383252459932,0.9572847779134269,0.694
-30,0.03000000000000002,-6418814.988953978,-6418802.304205926,10.59461473145252,0.9530433938311458,0.709
-40,0.04000000000000003,-6418811.98743793,-6418796.153212993,13.225135578785604,0.9530433938311458,0.756
-50,0.05000000000000004,-6418807.764345537,-6418788.6980998665,15.924599087443207,0.9530433938311458,0.753
-60,0.060000000000000046,-6418806.451377881,-6418782.178483152,20.273320921628518,0.9530433938311458,0.778
-70,0.07000000000000005,-6418805.834486523,-6418777.9657070935,23.276692597905644,0.9530433938311458,0.803
-80,0.08000000000000006,-6418799.640221234,-6418771.015043015,23.908455541916332,0.9583009197297966,0.783
-90,0.09000000000000007,-6418797.470616516,-6418762.876153222,28.894149803669556,0.9583009197297966,0.796
-100,0.10000000000000007,-6418794.148604906,-6418753.568862343,33.89320281312528,0.9672516835604682,0.789
-110,0.11000000000000008,-6418791.126431917,-6418747.216494099,36.674664104990576,0.9672516835604682,0.793
-120,0.12000000000000009,-6418788.098938202,-6418743.258676267,37.45169377448532,0.9672516835604682,0.797
-130,0.1300000000000001,-6418782.640185188,-6418734.321398234,40.35704374779846,0.9628589753899083,0.778
-140,0.1400000000000001,-6418777.704115365,-6418728.132884771,41.403115596292245,0.9628589753899083,0.786
-150,0.1500000000000001,-6418776.767980381,-6418723.137969872,44.79310878414189,0.9694409045776496,0.777
-160,0.16000000000000011,-6418776.393964564,-6418712.856322274,53.06820744550985,0.9694409045776496,0.785
-170,0.17000000000000012,-6418768.13337926,-6418704.163090646,53.4295643358354,0.9694409045776496,0.792
-180,0.18000000000000013,-6418764.422328605,-6418690.427227856,61.80253492194611,0.9694409045776496,0.792
-190,0.19000000000000014,-6418758.796755148,-6418682.543532678,63.688573930868245,0.9694409045776496,0.796
-200,0.20000000000000015,-6418745.575687273,-6418673.701287883,60.03127279112524,0.9601807061903109,0.791
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.dcd b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.dcd
deleted file mode 100644
index 0c3c984..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.pdb b/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.pdb
deleted file mode 100644
index 603f4f7..0000000
--- a/test_stability_protocol/waterbox_10A_ani1ccx_torchani_NpT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -8.477  -0.126  -0.942  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -8.024  -0.362  -1.751  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -8.619  -0.960  -0.494  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -8.680  -0.197   2.205  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -9.589  -0.021   1.963  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -8.305  -0.625   1.435  1.00  0.00           H  
-HETATM    7  O   HOH A   3      -6.277  -7.072  -7.816  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      -5.492  -7.553  -7.551  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      -5.954  -6.393  -8.408  1.00  0.00           H  
-HETATM   10  O   HOH A   4     -12.691 -17.597  -4.985  1.00  0.00           O  
-HETATM   11  H1  HOH A   4     -13.569 -17.885  -4.735  1.00  0.00           H  
-HETATM   12  H2  HOH A   4     -12.545 -16.803  -4.472  1.00  0.00           H  
-HETATM   13  O   HOH A   5     -10.255   5.459 -13.675  1.00  0.00           O  
-HETATM   14  H1  HOH A   5     -10.599   5.376 -14.564  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      -9.413   5.901 -13.784  1.00  0.00           H  
-HETATM   16  O   HOH A   6      -8.136 -12.809   5.593  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      -8.831 -12.181   5.398  1.00  0.00           H  
-HETATM   18  H2  HOH A   6      -7.325 -12.329   5.424  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -3.285  -0.611   3.911  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -2.607  -0.846   3.277  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -3.412   0.330   3.789  1.00  0.00           H  
-HETATM   22  O   HOH A   8     -18.992   7.436  10.010  1.00  0.00           O  
-HETATM   23  H1  HOH A   8     -18.188   7.066   9.646  1.00  0.00           H  
-HETATM   24  H2  HOH A   8     -19.528   6.674  10.229  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -4.422  -1.563   1.087  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -4.828  -2.264   1.597  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -4.424  -1.889   0.187  1.00  0.00           H  
-HETATM   28  O   HOH A  10     -16.533  -6.310   7.870  1.00  0.00           O  
-HETATM   29  H1  HOH A  10     -17.347  -6.751   8.116  1.00  0.00           H  
-HETATM   30  H2  HOH A  10     -16.664  -6.060   6.955  1.00  0.00           H  
-HETATM   31  O   HOH A  11     -12.194  -2.646   5.569  1.00  0.00           O  
-HETATM   32  H1  HOH A  11     -11.772  -2.171   6.285  1.00  0.00           H  
-HETATM   33  H2  HOH A  11     -12.337  -1.984   4.893  1.00  0.00           H  
-HETATM   34  O   HOH A  12       5.222   6.456   5.419  1.00  0.00           O  
-HETATM   35  H1  HOH A  12       5.030   7.392   5.364  1.00  0.00           H  
-HETATM   36  H2  HOH A  12       6.178   6.405   5.403  1.00  0.00           H  
-HETATM   37  O   HOH A  13      -0.130   4.097   3.714  1.00  0.00           O  
-HETATM   38  H1  HOH A  13       0.824   4.183   3.699  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      -0.285   3.152   3.704  1.00  0.00           H  
-HETATM   40  O   HOH A  14      -0.624   5.580   1.544  1.00  0.00           O  
-HETATM   41  H1  HOH A  14      -0.413   5.223   2.407  1.00  0.00           H  
-HETATM   42  H2  HOH A  14      -0.642   4.818   0.966  1.00  0.00           H  
-HETATM   43  O   HOH A  15      -9.439   9.318  -5.306  1.00  0.00           O  
-HETATM   44  H1  HOH A  15     -10.192   9.877  -5.498  1.00  0.00           H  
-HETATM   45  H2  HOH A  15      -8.905   9.354  -6.099  1.00  0.00           H  
-HETATM   46  O   HOH A  16      -5.980   8.750  -5.758  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      -5.114   8.874  -6.145  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      -6.392   8.077  -6.299  1.00  0.00           H  
-HETATM   49  O   HOH A  17     -11.658  -1.578   1.765  1.00  0.00           O  
-HETATM   50  H1  HOH A  17     -11.303  -2.461   1.867  1.00  0.00           H  
-HETATM   51  H2  HOH A  17     -12.594  -1.712   1.615  1.00  0.00           H  
-HETATM   52  O   HOH A  18       1.622  12.488  -0.166  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       1.373  11.587  -0.371  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       2.156  12.415   0.626  1.00  0.00           H  
-HETATM   55  O   HOH A  19     -11.051   1.289 -16.995  1.00  0.00           O  
-HETATM   56  H1  HOH A  19     -11.544   1.798 -16.351  1.00  0.00           H  
-HETATM   57  H2  HOH A  19     -11.611   1.278 -17.772  1.00  0.00           H  
-HETATM   58  O   HOH A  20     -11.992  -0.929   7.864  1.00  0.00           O  
-HETATM   59  H1  HOH A  20     -11.768  -0.026   7.642  1.00  0.00           H  
-HETATM   60  H2  HOH A  20     -11.497  -1.110   8.663  1.00  0.00           H  
-HETATM   61  O   HOH A  21      15.577  -8.360 -12.726  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      14.925  -7.664 -12.639  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      16.398  -7.955 -12.449  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -7.802   2.219  14.249  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -7.230   2.606  13.587  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -8.275   1.529  13.784  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -0.095  -5.105   9.020  1.00  0.00           O  
-HETATM   68  H1  HOH A  23       0.641  -5.701   9.158  1.00  0.00           H  
-HETATM   69  H2  HOH A  23       0.089  -4.688   8.178  1.00  0.00           H  
-HETATM   70  O   HOH A  24      -5.831   6.410   2.815  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -5.598   6.219   3.724  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      -6.018   5.553   2.431  1.00  0.00           H  
-HETATM   73  O   HOH A  25      -5.284  -5.493   0.216  1.00  0.00           O  
-HETATM   74  H1  HOH A  25      -4.904  -4.676  -0.107  1.00  0.00           H  
-HETATM   75  H2  HOH A  25      -5.564  -5.956  -0.574  1.00  0.00           H  
-HETATM   76  O   HOH A  26      -1.316   2.134   0.263  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      -0.434   1.799   0.104  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      -1.575   2.532  -0.568  1.00  0.00           H  
-HETATM   79  O   HOH A  27     -13.885  11.357  21.844  1.00  0.00           O  
-HETATM   80  H1  HOH A  27     -14.218  10.500  21.576  1.00  0.00           H  
-HETATM   81  H2  HOH A  27     -13.439  11.694  21.067  1.00  0.00           H  
-HETATM   82  O   HOH A  28     -13.894   7.145  -1.744  1.00  0.00           O  
-HETATM   83  H1  HOH A  28     -13.887   6.645  -2.561  1.00  0.00           H  
-HETATM   84  H2  HOH A  28     -13.286   7.867  -1.901  1.00  0.00           H  
-HETATM   85  O   HOH A  29     -16.766  -0.005   6.826  1.00  0.00           O  
-HETATM   86  H1  HOH A  29     -16.551  -0.328   5.951  1.00  0.00           H  
-HETATM   87  H2  HOH A  29     -15.966   0.426   7.126  1.00  0.00           H  
-HETATM   88  O   HOH A  30     -11.459 -16.887  -2.494  1.00  0.00           O  
-HETATM   89  H1  HOH A  30     -11.212 -15.994  -2.255  1.00  0.00           H  
-HETATM   90  H2  HOH A  30     -10.668 -17.260  -2.882  1.00  0.00           H  
-HETATM   91  O   HOH A  31     -16.513  -2.873  -1.178  1.00  0.00           O  
-HETATM   92  H1  HOH A  31     -15.671  -3.150  -1.540  1.00  0.00           H  
-HETATM   93  H2  HOH A  31     -16.483  -1.917  -1.206  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -8.973  -8.045  -3.242  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -8.781  -7.799  -4.146  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -8.459  -8.839  -3.095  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.csv b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.csv
deleted file mode 100644
index 637e833..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6418749.221510459,-6418723.504256407,21.47968548638624,0.9572847779134269,0
-2,0.002,-6418749.2751089595,-6418663.43656788,71.69446867417204,0.9572847779134269,1.74
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.dcd b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.dcd
deleted file mode 100644
index f86c448..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.pdb b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.pdb
deleted file mode 100644
index 7695484..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVE.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1       0.094 -10.498  -4.887  1.00  0.00           O  
-HETATM    2  H1  HOH A   1       0.015 -11.347  -4.452  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -0.786 -10.123  -4.842  1.00  0.00           H  
-HETATM    4  O   HOH A   2       5.950  -7.526  -7.414  1.00  0.00           O  
-HETATM    5  H1  HOH A   2       6.698  -7.146  -6.953  1.00  0.00           H  
-HETATM    6  H2  HOH A   2       6.189  -7.479  -8.340  1.00  0.00           H  
-HETATM    7  O   HOH A   3      -3.814  -0.862   7.631  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      -3.193  -0.896   8.359  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      -4.636  -1.181   8.003  1.00  0.00           H  
-HETATM   10  O   HOH A   4      10.517  -0.431 -20.997  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      10.790   0.479 -20.881  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      10.869  -0.886 -20.232  1.00  0.00           H  
-HETATM   13  O   HOH A   5       7.890  -0.064 -10.272  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       8.755  -0.245 -10.639  1.00  0.00           H  
-HETATM   15  H2  HOH A   5       7.907   0.870 -10.064  1.00  0.00           H  
-HETATM   16  O   HOH A   6       8.066  -3.469  -3.462  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       7.876  -3.306  -2.538  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       7.388  -2.985  -3.935  1.00  0.00           H  
-HETATM   19  O   HOH A   7       3.243  -0.314 -13.277  1.00  0.00           O  
-HETATM   20  H1  HOH A   7       2.429  -0.717 -12.975  1.00  0.00           H  
-HETATM   21  H2  HOH A   7       3.597  -0.936 -13.913  1.00  0.00           H  
-HETATM   22  O   HOH A   8       3.702  -5.911   2.506  1.00  0.00           O  
-HETATM   23  H1  HOH A   8       3.188  -5.747   1.715  1.00  0.00           H  
-HETATM   24  H2  HOH A   8       4.215  -6.692   2.302  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -5.644   5.435  -3.084  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -6.223   5.567  -2.334  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -5.546   4.484  -3.147  1.00  0.00           H  
-HETATM   28  O   HOH A  10      16.499  -4.669   8.834  1.00  0.00           O  
-HETATM   29  H1  HOH A  10      16.262  -4.526   9.751  1.00  0.00           H  
-HETATM   30  H2  HOH A  10      15.799  -4.245   8.337  1.00  0.00           H  
-HETATM   31  O   HOH A  11       3.016   6.775   2.837  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       2.658   7.096   3.665  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       3.188   5.847   2.995  1.00  0.00           H  
-HETATM   34  O   HOH A  12      -2.800  -7.004  -0.287  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      -2.946  -6.109  -0.594  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      -3.225  -7.555  -0.944  1.00  0.00           H  
-HETATM   37  O   HOH A  13      -6.363  -2.575 -10.969  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      -6.051  -1.803 -10.497  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      -7.220  -2.761 -10.585  1.00  0.00           H  
-HETATM   40  O   HOH A  14      21.200  -7.037   3.615  1.00  0.00           O  
-HETATM   41  H1  HOH A  14      21.645  -6.224   3.375  1.00  0.00           H  
-HETATM   42  H2  HOH A  14      20.508  -7.134   2.961  1.00  0.00           H  
-HETATM   43  O   HOH A  15       9.337  -5.808   1.456  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       8.803  -5.459   2.170  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       8.704  -6.173   0.839  1.00  0.00           H  
-HETATM   46  O   HOH A  16       5.628   5.755   1.537  1.00  0.00           O  
-HETATM   47  H1  HOH A  16       4.930   5.179   1.848  1.00  0.00           H  
-HETATM   48  H2  HOH A  16       5.213   6.614   1.455  1.00  0.00           H  
-HETATM   49  O   HOH A  17       0.322   2.133  -3.256  1.00  0.00           O  
-HETATM   50  H1  HOH A  17       0.402   1.675  -4.093  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -0.336   2.809  -3.414  1.00  0.00           H  
-HETATM   52  O   HOH A  18       4.703  -0.059 -25.932  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       5.119   0.461 -26.620  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       3.797  -0.159 -26.222  1.00  0.00           H  
-HETATM   55  O   HOH A  19       7.826  -4.861  -6.525  1.00  0.00           O  
-HETATM   56  H1  HOH A  19       7.872  -4.102  -5.943  1.00  0.00           H  
-HETATM   57  H2  HOH A  19       7.157  -4.630  -7.169  1.00  0.00           H  
-HETATM   58  O   HOH A  20       1.784  -5.292  10.567  1.00  0.00           O  
-HETATM   59  H1  HOH A  20       1.665  -4.668   9.850  1.00  0.00           H  
-HETATM   60  H2  HOH A  20       0.894  -5.510  10.845  1.00  0.00           H  
-HETATM   61  O   HOH A  21      16.645  -1.761   4.879  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      16.168  -1.281   4.201  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      16.230  -1.494   5.699  1.00  0.00           H  
-HETATM   64  O   HOH A  22       5.299 -20.723  -9.428  1.00  0.00           O  
-HETATM   65  H1  HOH A  22       6.226 -20.484  -9.417  1.00  0.00           H  
-HETATM   66  H2  HOH A  22       4.839 -19.906  -9.234  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -8.311   8.327  -8.855  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -8.443   9.049  -8.240  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -7.837   7.666  -8.350  1.00  0.00           H  
-HETATM   70  O   HOH A  24       4.183  11.967   0.002  1.00  0.00           O  
-HETATM   71  H1  HOH A  24       4.687  12.416  -0.677  1.00  0.00           H  
-HETATM   72  H2  HOH A  24       3.270  12.087  -0.257  1.00  0.00           H  
-HETATM   73  O   HOH A  25       3.759 -17.677   6.933  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       2.895 -17.319   6.727  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       3.668 -18.619   6.794  1.00  0.00           H  
-HETATM   76  O   HOH A  26      16.347  -8.205 -12.519  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      16.492  -9.122 -12.751  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      15.567  -7.953 -13.013  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -7.653  -3.083   5.531  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -6.786  -3.276   5.888  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -8.144  -3.898   5.637  1.00  0.00           H  
-HETATM   82  O   HOH A  28      -8.176   0.127  -6.905  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      -8.196   1.084  -6.898  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      -8.637  -0.129  -6.106  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -9.364  -5.200   5.599  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -9.229  -6.010   5.106  1.00  0.00           H  
-HETATM   87  H2  HOH A  29     -10.244  -5.285   5.965  1.00  0.00           H  
-HETATM   88  O   HOH A  30      -8.553 -27.867  -0.891  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      -8.876 -27.715  -1.779  1.00  0.00           H  
-HETATM   90  H2  HOH A  30      -8.698 -27.037  -0.437  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -1.794   3.763   6.525  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -1.842   4.689   6.761  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -2.600   3.384   6.875  1.00  0.00           H  
-HETATM   94  O   HOH A  32      10.915 -23.814 -11.439  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      10.793 -23.860 -12.387  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      10.393 -23.060 -11.166  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.csv b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.csv
deleted file mode 100644
index 31deea0..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6418643.6125110295,-6418574.408734663,57.800702509745236,0.9572847779134269,0
-2,0.002,-6418640.063038337,-6418478.001842138,135.35751199934566,0.9572847779134269,2.3
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.dcd b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.dcd
deleted file mode 100644
index 3486366..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.pdb b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.pdb
deleted file mode 100644
index 722f701..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NVT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -6.822   7.512  22.643  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -7.075   6.775  22.088  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -7.219   7.320  23.493  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -1.934  11.029   7.397  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -2.145  11.053   6.464  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -2.050  10.112   7.646  1.00  0.00           H  
-HETATM    7  O   HOH A   3       6.083  -3.975  -6.124  1.00  0.00           O  
-HETATM    8  H1  HOH A   3       6.266  -4.729  -5.564  1.00  0.00           H  
-HETATM    9  H2  HOH A   3       6.408  -4.231  -6.987  1.00  0.00           H  
-HETATM   10  O   HOH A   4      -1.761  -3.165  10.012  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      -0.939  -3.241   9.528  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      -1.744  -3.895  10.631  1.00  0.00           H  
-HETATM   13  O   HOH A   5      20.125  -7.717   6.206  1.00  0.00           O  
-HETATM   14  H1  HOH A   5      19.469  -8.184   6.725  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      20.008  -8.049   5.316  1.00  0.00           H  
-HETATM   16  O   HOH A   6      10.231  -6.226  18.680  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      10.141  -6.384  17.740  1.00  0.00           H  
-HETATM   18  H2  HOH A   6      10.709  -6.989  19.006  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -5.209  -7.727   4.982  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -5.801  -7.809   4.234  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -5.702  -8.087   5.719  1.00  0.00           H  
-HETATM   22  O   HOH A   8      -3.890  -1.442   3.106  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      -3.709  -2.285   3.521  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      -4.814  -1.490   2.859  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -4.455  -2.808   9.444  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -3.604  -2.870   9.878  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -4.277  -2.334   8.632  1.00  0.00           H  
-HETATM   28  O   HOH A  10       0.726   6.275   8.922  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       0.363   5.437   8.635  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       1.569   6.049   9.316  1.00  0.00           H  
-HETATM   31  O   HOH A  11     -12.561  -5.353  11.982  1.00  0.00           O  
-HETATM   32  H1  HOH A  11     -11.711  -5.359  12.423  1.00  0.00           H  
-HETATM   33  H2  HOH A  11     -12.901  -6.240  12.105  1.00  0.00           H  
-HETATM   34  O   HOH A  12      -3.214  -6.275   8.264  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      -2.926  -7.183   8.168  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      -2.890  -6.009   9.124  1.00  0.00           H  
-HETATM   37  O   HOH A  13      16.100   7.834 -13.314  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      17.006   7.558 -13.450  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      15.589   7.277 -13.902  1.00  0.00           H  
-HETATM   40  O   HOH A  14     -20.535  11.903   3.580  1.00  0.00           O  
-HETATM   41  H1  HOH A  14     -21.304  11.391   3.829  1.00  0.00           H  
-HETATM   42  H2  HOH A  14     -20.060  11.342   2.967  1.00  0.00           H  
-HETATM   43  O   HOH A  15       9.952   4.521   2.876  1.00  0.00           O  
-HETATM   44  H1  HOH A  15      10.687   4.569   2.265  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       9.988   3.630   3.225  1.00  0.00           H  
-HETATM   46  O   HOH A  16       7.244  10.729   4.816  1.00  0.00           O  
-HETATM   47  H1  HOH A  16       7.044   9.868   4.448  1.00  0.00           H  
-HETATM   48  H2  HOH A  16       6.551  11.299   4.481  1.00  0.00           H  
-HETATM   49  O   HOH A  17       3.363 -20.440  10.843  1.00  0.00           O  
-HETATM   50  H1  HOH A  17       3.523 -21.163  11.449  1.00  0.00           H  
-HETATM   51  H2  HOH A  17       4.221 -20.247  10.466  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -6.110   9.694   7.222  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -6.600   9.275   7.929  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      -5.486   9.028   6.935  1.00  0.00           H  
-HETATM   55  O   HOH A  19       4.883   1.631 -10.899  1.00  0.00           O  
-HETATM   56  H1  HOH A  19       4.728   2.574 -10.936  1.00  0.00           H  
-HETATM   57  H2  HOH A  19       4.459   1.286 -11.685  1.00  0.00           H  
-HETATM   58  O   HOH A  20       3.474   5.413   9.335  1.00  0.00           O  
-HETATM   59  H1  HOH A  20       4.035   6.153   9.564  1.00  0.00           H  
-HETATM   60  H2  HOH A  20       3.747   5.169   8.451  1.00  0.00           H  
-HETATM   61  O   HOH A  21      13.096  -8.487   2.835  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      13.224  -9.030   2.057  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      12.367  -8.899   3.298  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -0.221   5.154 -14.219  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -0.397   4.215 -14.156  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -0.660   5.428 -15.024  1.00  0.00           H  
-HETATM   67  O   HOH A  23     -16.340  14.922  16.590  1.00  0.00           O  
-HETATM   68  H1  HOH A  23     -16.681  14.032  16.675  1.00  0.00           H  
-HETATM   69  H2  HOH A  23     -15.501  14.815  16.141  1.00  0.00           H  
-HETATM   70  O   HOH A  24      22.828   2.439   7.121  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      21.908   2.702   7.101  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      22.804   1.482   7.113  1.00  0.00           H  
-HETATM   73  O   HOH A  25       0.678  -0.633  -4.342  1.00  0.00           O  
-HETATM   74  H1  HOH A  25       0.910  -0.258  -3.492  1.00  0.00           H  
-HETATM   75  H2  HOH A  25       0.818  -1.574  -4.236  1.00  0.00           H  
-HETATM   76  O   HOH A  26       6.709  -8.864  11.642  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       6.592  -9.753  11.977  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       6.298  -8.877  10.778  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -8.097   6.707  15.415  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -8.870   6.256  15.754  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -7.377   6.094  15.562  1.00  0.00           H  
-HETATM   82  O   HOH A  28     -13.149  -5.963  -4.313  1.00  0.00           O  
-HETATM   83  H1  HOH A  28     -13.641  -6.771  -4.455  1.00  0.00           H  
-HETATM   84  H2  HOH A  28     -13.065  -5.897  -3.362  1.00  0.00           H  
-HETATM   85  O   HOH A  29       1.130   1.028   9.357  1.00  0.00           O  
-HETATM   86  H1  HOH A  29       0.335   0.621   9.702  1.00  0.00           H  
-HETATM   87  H2  HOH A  29       1.843   0.608   9.838  1.00  0.00           H  
-HETATM   88  O   HOH A  30      -7.700  14.393  11.736  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      -7.430  14.726  10.880  1.00  0.00           H  
-HETATM   90  H2  HOH A  30      -7.274  13.538  11.805  1.00  0.00           H  
-HETATM   91  O   HOH A  31       0.763 -10.251   3.081  1.00  0.00           O  
-HETATM   92  H1  HOH A  31       0.664 -10.371   4.026  1.00  0.00           H  
-HETATM   93  H2  HOH A  31       1.341 -10.963   2.808  1.00  0.00           H  
-HETATM   94  O   HOH A  32       8.957  -0.608  -0.016  1.00  0.00           O  
-HETATM   95  H1  HOH A  32       8.603  -1.496  -0.038  1.00  0.00           H  
-HETATM   96  H2  HOH A  32       8.405  -0.145   0.614  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.csv b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.csv
deleted file mode 100644
index 5a30c3e..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6418912.505313673,-6418846.515180118,55.11658869562019,0.9572847779134269,0
-2,0.002,-6418927.134887553,-6418803.98728133,102.85592096010481,0.9572847779134269,2.15
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.dcd b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.dcd
deleted file mode 100644
index 7bcf2f4..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.pdb b/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.pdb
deleted file mode 100644
index d8d5505..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_nnpops_NpT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -7.915   7.405   2.052  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -8.544   7.436   2.772  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -8.169   8.128   1.479  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -1.804   5.880  -6.198  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -0.956   5.491  -5.987  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -1.615   6.809  -6.334  1.00  0.00           H  
-HETATM    7  O   HOH A   3      11.786   4.455 -13.282  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      11.852   4.095 -12.397  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      12.581   4.154 -13.723  1.00  0.00           H  
-HETATM   10  O   HOH A   4       0.610  21.497  -6.409  1.00  0.00           O  
-HETATM   11  H1  HOH A   4       1.473  21.616  -6.805  1.00  0.00           H  
-HETATM   12  H2  HOH A   4       0.025  21.338  -7.150  1.00  0.00           H  
-HETATM   13  O   HOH A   5      -0.275  29.863  -4.626  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       0.464  29.261  -4.712  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      -0.038  30.614  -5.169  1.00  0.00           H  
-HETATM   16  O   HOH A   6      11.263  -8.978  17.983  1.00  0.00           O  
-HETATM   17  H1  HOH A   6      10.373  -9.137  17.670  1.00  0.00           H  
-HETATM   18  H2  HOH A   6      11.813  -9.089  17.208  1.00  0.00           H  
-HETATM   19  O   HOH A   7      -1.375  -2.408  10.874  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      -2.145  -2.037  10.443  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      -1.477  -2.168  11.795  1.00  0.00           H  
-HETATM   22  O   HOH A   8      -4.885   8.320  -3.198  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      -4.328   7.609  -3.514  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      -5.745   7.916  -3.081  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -3.272  -4.157  -2.954  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -3.150  -4.203  -3.902  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -2.384  -4.120  -2.598  1.00  0.00           H  
-HETATM   28  O   HOH A  10      -8.322   9.817  20.874  1.00  0.00           O  
-HETATM   29  H1  HOH A  10      -7.871  10.273  21.584  1.00  0.00           H  
-HETATM   30  H2  HOH A  10      -8.098  10.314  20.088  1.00  0.00           H  
-HETATM   31  O   HOH A  11       6.653   8.966  -0.621  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       7.073   9.711  -1.050  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       6.049   8.620  -1.278  1.00  0.00           H  
-HETATM   34  O   HOH A  12      10.711  14.454   4.348  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      10.746  13.507   4.215  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      10.892  14.572   5.281  1.00  0.00           H  
-HETATM   37  O   HOH A  13       3.255  11.005  -7.023  1.00  0.00           O  
-HETATM   38  H1  HOH A  13       3.896  10.726  -7.677  1.00  0.00           H  
-HETATM   39  H2  HOH A  13       3.738  11.605  -6.454  1.00  0.00           H  
-HETATM   40  O   HOH A  14       2.528  17.331 -12.278  1.00  0.00           O  
-HETATM   41  H1  HOH A  14       1.697  17.757 -12.070  1.00  0.00           H  
-HETATM   42  H2  HOH A  14       2.827  16.968 -11.444  1.00  0.00           H  
-HETATM   43  O   HOH A  15      -4.902  10.002   1.283  1.00  0.00           O  
-HETATM   44  H1  HOH A  15      -4.285   9.603   0.669  1.00  0.00           H  
-HETATM   45  H2  HOH A  15      -4.803  10.944   1.145  1.00  0.00           H  
-HETATM   46  O   HOH A  16       5.732  -7.902  -2.743  1.00  0.00           O  
-HETATM   47  H1  HOH A  16       5.587  -7.046  -2.341  1.00  0.00           H  
-HETATM   48  H2  HOH A  16       5.113  -8.483  -2.301  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -0.944  20.881   1.409  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -1.367  21.380   0.710  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -0.340  20.295   0.954  1.00  0.00           H  
-HETATM   52  O   HOH A  18       4.642  12.457   4.850  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       4.986  13.258   4.454  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       5.053  12.420   5.713  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -0.636   5.586   7.691  1.00  0.00           O  
-HETATM   56  H1  HOH A  19       0.224   5.204   7.514  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -0.448   6.481   7.972  1.00  0.00           H  
-HETATM   58  O   HOH A  20      -1.739   0.707  -2.544  1.00  0.00           O  
-HETATM   59  H1  HOH A  20      -2.283   1.461  -2.770  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -1.506   0.317  -3.386  1.00  0.00           H  
-HETATM   61  O   HOH A  21       4.638  14.582  -1.758  1.00  0.00           O  
-HETATM   62  H1  HOH A  21       5.032  15.322  -2.220  1.00  0.00           H  
-HETATM   63  H2  HOH A  21       4.476  14.909  -0.874  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -1.624   8.514   3.452  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -1.571   8.664   4.396  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -1.612   9.391   3.069  1.00  0.00           H  
-HETATM   67  O   HOH A  23     -17.219   5.888   0.012  1.00  0.00           O  
-HETATM   68  H1  HOH A  23     -17.585   5.004   0.046  1.00  0.00           H  
-HETATM   69  H2  HOH A  23     -17.718   6.380   0.664  1.00  0.00           H  
-HETATM   70  O   HOH A  24      -1.515  13.129   9.433  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -1.683  14.003   9.784  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      -1.600  13.230   8.485  1.00  0.00           H  
-HETATM   73  O   HOH A  25      -8.448  13.576  -0.327  1.00  0.00           O  
-HETATM   74  H1  HOH A  25      -9.328  13.630   0.046  1.00  0.00           H  
-HETATM   75  H2  HOH A  25      -8.407  12.705  -0.722  1.00  0.00           H  
-HETATM   76  O   HOH A  26       4.672  16.993   2.522  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       3.781  16.949   2.175  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       4.961  17.885   2.328  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -0.293   8.137  -1.651  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -0.403   8.112  -0.701  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -0.775   8.916  -1.929  1.00  0.00           H  
-HETATM   82  O   HOH A  28     -14.453  15.010  -6.062  1.00  0.00           O  
-HETATM   83  H1  HOH A  28     -14.868  15.800  -6.409  1.00  0.00           H  
-HETATM   84  H2  HOH A  28     -13.518  15.215  -6.050  1.00  0.00           H  
-HETATM   85  O   HOH A  29       5.145   2.679   0.954  1.00  0.00           O  
-HETATM   86  H1  HOH A  29       6.056   2.971   0.922  1.00  0.00           H  
-HETATM   87  H2  HOH A  29       4.637   3.488   1.016  1.00  0.00           H  
-HETATM   88  O   HOH A  30      -6.690   0.485  -3.651  1.00  0.00           O  
-HETATM   89  H1  HOH A  30      -6.178   1.065  -4.216  1.00  0.00           H  
-HETATM   90  H2  HOH A  30      -6.062  -0.169  -3.345  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -8.206   8.045  -5.080  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -7.377   8.424  -5.373  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -7.984   7.572  -4.278  1.00  0.00           H  
-HETATM   94  O   HOH A  32     -13.091   5.230  -8.948  1.00  0.00           O  
-HETATM   95  H1  HOH A  32     -13.650   5.540  -8.235  1.00  0.00           H  
-HETATM   96  H2  HOH A  32     -12.487   5.954  -9.111  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.csv b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.csv
deleted file mode 100644
index 25fdc51..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6418816.666186385,-6418783.952654887,27.323149132236615,0.9572847779134269,0
-2,0.002,-6418821.141465592,-6418704.312545387,97.57839840367095,0.9572847779134269,2.57
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.dcd b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.dcd
deleted file mode 100644
index 4d98d1a..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.pdb b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.pdb
deleted file mode 100644
index 4f2de46..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVE.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -7.128   0.495  -8.317  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -6.710   0.974  -7.601  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -7.318  -0.368  -7.949  1.00  0.00           H  
-HETATM    4  O   HOH A   2      21.208   4.560   5.288  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      21.894   4.172   5.831  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      21.635   4.739   4.451  1.00  0.00           H  
-HETATM    7  O   HOH A   3      22.638  19.782  -4.724  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      23.054  19.309  -5.445  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      23.109  19.493  -3.943  1.00  0.00           H  
-HETATM   10  O   HOH A   4       4.924  -3.946   6.309  1.00  0.00           O  
-HETATM   11  H1  HOH A   4       5.793  -4.276   6.536  1.00  0.00           H  
-HETATM   12  H2  HOH A   4       4.326  -4.644   6.577  1.00  0.00           H  
-HETATM   13  O   HOH A   5     -13.318   7.597   1.579  1.00  0.00           O  
-HETATM   14  H1  HOH A   5     -14.185   7.453   1.956  1.00  0.00           H  
-HETATM   15  H2  HOH A   5     -12.924   8.271   2.133  1.00  0.00           H  
-HETATM   16  O   HOH A   6       3.788  -3.324   0.798  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       3.963  -4.237   0.570  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       3.233  -3.001   0.088  1.00  0.00           H  
-HETATM   19  O   HOH A   7       7.320  -5.651   7.276  1.00  0.00           O  
-HETATM   20  H1  HOH A   7       8.159  -5.190   7.280  1.00  0.00           H  
-HETATM   21  H2  HOH A   7       7.180  -5.901   8.189  1.00  0.00           H  
-HETATM   22  O   HOH A   8       0.324 -19.158   5.716  1.00  0.00           O  
-HETATM   23  H1  HOH A   8       1.168 -19.606   5.658  1.00  0.00           H  
-HETATM   24  H2  HOH A   8       0.095 -18.958   4.808  1.00  0.00           H  
-HETATM   25  O   HOH A   9     -12.844  -5.983   9.893  1.00  0.00           O  
-HETATM   26  H1  HOH A   9     -13.327  -6.798  10.022  1.00  0.00           H  
-HETATM   27  H2  HOH A   9     -12.326  -5.881  10.692  1.00  0.00           H  
-HETATM   28  O   HOH A  10       6.774 -13.136  -1.051  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       6.158 -13.868  -1.029  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       6.832 -12.845  -0.141  1.00  0.00           H  
-HETATM   31  O   HOH A  11      -0.299  -0.353  -1.953  1.00  0.00           O  
-HETATM   32  H1  HOH A  11      -1.034  -0.849  -2.315  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       0.013   0.181  -2.684  1.00  0.00           H  
-HETATM   34  O   HOH A  12      -6.017  -1.678   7.363  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      -5.605  -2.427   6.932  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      -5.368  -1.381   8.001  1.00  0.00           H  
-HETATM   37  O   HOH A  13      17.928 -10.905  -6.033  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      18.811 -10.549  -6.135  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      17.836 -11.050  -5.091  1.00  0.00           H  
-HETATM   40  O   HOH A  14     -11.348   5.548  11.542  1.00  0.00           O  
-HETATM   41  H1  HOH A  14     -12.068   6.170  11.644  1.00  0.00           H  
-HETATM   42  H2  HOH A  14     -10.860   5.869  10.783  1.00  0.00           H  
-HETATM   43  O   HOH A  15       6.208   1.565  -9.533  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       6.019   1.612  -8.595  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       5.837   0.727  -9.810  1.00  0.00           H  
-HETATM   46  O   HOH A  16      19.374  -6.476  13.064  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      19.079  -5.714  12.565  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      19.970  -6.116  13.721  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -5.563  -6.785  -3.687  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -4.650  -7.072  -3.671  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -5.932  -7.200  -4.467  1.00  0.00           H  
-HETATM   52  O   HOH A  18      -0.862  -8.711  -9.655  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      -0.721  -9.182 -10.477  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      -1.781  -8.444  -9.686  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -7.586   4.501  -7.216  1.00  0.00           O  
-HETATM   56  H1  HOH A  19      -7.865   4.137  -8.056  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -6.744   4.916  -7.402  1.00  0.00           H  
-HETATM   58  O   HOH A  20      -3.286  -8.184  -3.822  1.00  0.00           O  
-HETATM   59  H1  HOH A  20      -2.701  -8.801  -3.384  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -2.838  -7.340  -3.756  1.00  0.00           H  
-HETATM   61  O   HOH A  21      13.612 -12.078  -6.753  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      13.583 -12.488  -7.617  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      14.328 -12.522  -6.299  1.00  0.00           H  
-HETATM   64  O   HOH A  22       3.348   4.099 -10.521  1.00  0.00           O  
-HETATM   65  H1  HOH A  22       2.827   3.600  -9.893  1.00  0.00           H  
-HETATM   66  H2  HOH A  22       3.440   3.516 -11.274  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -4.532   0.275   3.166  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -3.894  -0.222   3.679  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -4.714   1.051   3.696  1.00  0.00           H  
-HETATM   70  O   HOH A  24      24.728   9.247   0.009  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      24.885   8.436   0.493  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      23.995   9.660   0.464  1.00  0.00           H  
-HETATM   73  O   HOH A  25      11.537  -2.237   8.921  1.00  0.00           O  
-HETATM   74  H1  HOH A  25      12.168  -1.972   8.251  1.00  0.00           H  
-HETATM   75  H2  HOH A  25      10.804  -1.630   8.813  1.00  0.00           H  
-HETATM   76  O   HOH A  26       6.681  -7.018  13.701  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       6.692  -7.605  14.457  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       7.603  -6.828  13.530  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -4.837 -14.509   3.449  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -4.431 -15.361   3.288  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -5.023 -14.506   4.388  1.00  0.00           H  
-HETATM   82  O   HOH A  28      13.177   2.277  -5.732  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      12.773   2.974  -6.249  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      12.515   1.586  -5.705  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -8.428 -17.404  -9.017  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -8.007 -18.262  -8.979  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -9.348 -17.595  -9.200  1.00  0.00           H  
-HETATM   88  O   HOH A  30       9.776 -19.230   3.011  1.00  0.00           O  
-HETATM   89  H1  HOH A  30       9.556 -19.576   2.146  1.00  0.00           H  
-HETATM   90  H2  HOH A  30       9.552 -18.301   2.961  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -2.346  -1.820  -3.285  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -2.549  -2.136  -2.405  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -1.778  -2.493  -3.657  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -0.357  -4.158  -2.714  1.00  0.00           O  
-HETATM   95  H1  HOH A  32       0.250  -4.511  -3.365  1.00  0.00           H  
-HETATM   96  H2  HOH A  32       0.198  -3.659  -2.115  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.csv b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.csv
deleted file mode 100644
index 4e0fc9b..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6418692.732524601,-6418608.70413306,70.18258709058422,0.9572847779134269,0
-2,0.002,-6418694.206991973,-6418505.993288099,157.20073205744032,0.9572847779134269,2.11
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.dcd b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.dcd
deleted file mode 100644
index a3380bb..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.pdb b/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.pdb
deleted file mode 100644
index af13fcc..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NVT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -6.208   0.205 -14.523  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -6.406   0.720 -15.305  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -5.968  -0.659 -14.858  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -6.681   8.453   1.972  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -6.162   7.848   2.502  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -6.049   8.855   1.378  1.00  0.00           H  
-HETATM    7  O   HOH A   3       6.439  22.323  -9.040  1.00  0.00           O  
-HETATM    8  H1  HOH A   3       6.852  23.063  -8.594  1.00  0.00           H  
-HETATM    9  H2  HOH A   3       6.655  22.450  -9.964  1.00  0.00           H  
-HETATM   10  O   HOH A   4      12.041 -16.974  -4.064  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      12.886 -16.840  -3.634  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      12.207 -17.659  -4.712  1.00  0.00           H  
-HETATM   13  O   HOH A   5       6.673   1.942  -1.769  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       7.479   2.318  -2.123  1.00  0.00           H  
-HETATM   15  H2  HOH A   5       6.963   1.175  -1.276  1.00  0.00           H  
-HETATM   16  O   HOH A   6       6.576 -10.463  11.752  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       6.417  -9.567  12.048  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       7.333 -10.754  12.261  1.00  0.00           H  
-HETATM   19  O   HOH A   7      10.463 -16.986   3.224  1.00  0.00           O  
-HETATM   20  H1  HOH A   7       9.995 -16.857   4.048  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      11.145 -16.314   3.227  1.00  0.00           H  
-HETATM   22  O   HOH A   8      12.744  11.434   3.472  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      11.861  11.755   3.290  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      13.049  11.080   2.637  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -8.004 -14.709 -16.829  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -7.087 -14.836 -17.073  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -7.969 -14.352 -15.942  1.00  0.00           H  
-HETATM   28  O   HOH A  10       3.724   3.864   0.152  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       3.941   4.481   0.851  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       3.881   3.001   0.536  1.00  0.00           H  
-HETATM   31  O   HOH A  11      -3.690  -4.445 -14.675  1.00  0.00           O  
-HETATM   32  H1  HOH A  11      -4.209  -5.060 -14.156  1.00  0.00           H  
-HETATM   33  H2  HOH A  11      -2.908  -4.940 -14.921  1.00  0.00           H  
-HETATM   34  O   HOH A  12      12.418   5.989   5.657  1.00  0.00           O  
-HETATM   35  H1  HOH A  12      12.804   6.523   6.351  1.00  0.00           H  
-HETATM   36  H2  HOH A  12      12.058   5.228   6.113  1.00  0.00           H  
-HETATM   37  O   HOH A  13      -9.226   7.986  -5.918  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      -8.342   7.969  -6.286  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      -9.180   7.407  -5.157  1.00  0.00           H  
-HETATM   40  O   HOH A  14       6.758   6.114  11.636  1.00  0.00           O  
-HETATM   41  H1  HOH A  14       7.624   6.447  11.868  1.00  0.00           H  
-HETATM   42  H2  HOH A  14       6.717   6.193  10.683  1.00  0.00           H  
-HETATM   43  O   HOH A  15       1.293  -1.754  -0.109  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       1.802  -1.615   0.689  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       1.476  -2.661  -0.355  1.00  0.00           H  
-HETATM   46  O   HOH A  16      13.898   7.159   7.558  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      13.947   7.799   8.268  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      14.658   7.350   7.009  1.00  0.00           H  
-HETATM   49  O   HOH A  17       6.643   1.041   5.074  1.00  0.00           O  
-HETATM   50  H1  HOH A  17       6.011   1.674   5.414  1.00  0.00           H  
-HETATM   51  H2  HOH A  17       6.212   0.193   5.178  1.00  0.00           H  
-HETATM   52  O   HOH A  18      16.423   6.001  -1.153  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      16.198   6.895  -1.412  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      17.348   5.910  -1.382  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -0.494  13.922 -19.279  1.00  0.00           O  
-HETATM   56  H1  HOH A  19      -0.160  13.389 -18.558  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -0.631  14.788 -18.894  1.00  0.00           H  
-HETATM   58  O   HOH A  20      -2.933  -0.684   9.099  1.00  0.00           O  
-HETATM   59  H1  HOH A  20      -2.988  -0.683  10.055  1.00  0.00           H  
-HETATM   60  H2  HOH A  20      -2.271  -1.345   8.897  1.00  0.00           H  
-HETATM   61  O   HOH A  21      -1.620  -0.729   3.676  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      -1.825   0.094   4.120  1.00  0.00           H  
-HETATM   63  H2  HOH A  21      -0.800  -1.019   4.076  1.00  0.00           H  
-HETATM   64  O   HOH A  22     -10.421  -3.801   2.151  1.00  0.00           O  
-HETATM   65  H1  HOH A  22     -10.098  -2.916   2.324  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -9.825  -4.372   2.636  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -5.900  -9.995   8.154  1.00  0.00           O  
-HETATM   68  H1  HOH A  23      -4.948  -9.899   8.166  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -6.135  -9.935   7.228  1.00  0.00           H  
-HETATM   70  O   HOH A  24      11.342  15.542   9.176  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      12.191  15.126   9.324  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      10.715  14.975   9.626  1.00  0.00           H  
-HETATM   73  O   HOH A  25     -10.555   2.804 -11.983  1.00  0.00           O  
-HETATM   74  H1  HOH A  25      -9.926   2.083 -11.967  1.00  0.00           H  
-HETATM   75  H2  HOH A  25     -10.340   3.328 -11.212  1.00  0.00           H  
-HETATM   76  O   HOH A  26      -5.838   0.999   0.747  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      -4.998   1.432   0.900  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      -5.783   0.679  -0.153  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -4.002   8.348  -5.066  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -3.700   7.456  -4.895  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -3.300   8.745  -5.580  1.00  0.00           H  
-HETATM   82  O   HOH A  28     -11.322   3.518 -24.701  1.00  0.00           O  
-HETATM   83  H1  HOH A  28     -11.713   2.665 -24.888  1.00  0.00           H  
-HETATM   84  H2  HOH A  28     -10.765   3.365 -23.938  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -1.076  -2.639 -11.296  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -0.633  -3.386 -11.700  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -0.367  -2.106 -10.937  1.00  0.00           H  
-HETATM   88  O   HOH A  30       1.102   0.504  -1.536  1.00  0.00           O  
-HETATM   89  H1  HOH A  30       1.987   0.667  -1.863  1.00  0.00           H  
-HETATM   90  H2  HOH A  30       1.155  -0.356  -1.118  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -5.516 -16.410 -12.694  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -4.762 -16.934 -12.427  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -5.912 -16.122 -11.871  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -5.283   5.359  -6.945  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -4.934   5.095  -6.094  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -4.568   5.845  -7.357  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.csv b/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.csv
deleted file mode 100644
index 7c8c35f..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.csv
+++ /dev/null
@@ -1,3 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-6419163.896992971,-6419111.735205879,43.56681233884692,0.9572847779134269,0
-2,0.002,-6419170.394852688,-6419054.310826031,96.9562449228997,0.9572847779134269,2.73
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.dcd b/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.dcd
deleted file mode 100644
index 08462a9..0000000
Binary files a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.pdb b/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.pdb
deleted file mode 100644
index f67da64..0000000
--- a/test_stability_protocol/waterbox_10A_ani2x_torchani_NpT.pdb
+++ /dev/null
@@ -1,100 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1   10.000   10.000   10.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1       2.142  14.058   5.379  1.00  0.00           O  
-HETATM    2  H1  HOH A   1       1.630  13.495   5.960  1.00  0.00           H  
-HETATM    3  H2  HOH A   1       2.008  13.688   4.507  1.00  0.00           H  
-HETATM    4  O   HOH A   2       3.469   3.984   2.107  1.00  0.00           O  
-HETATM    5  H1  HOH A   2       2.588   3.879   1.748  1.00  0.00           H  
-HETATM    6  H2  HOH A   2       3.612   3.193   2.627  1.00  0.00           H  
-HETATM    7  O   HOH A   3      14.462   2.703  -4.524  1.00  0.00           O  
-HETATM    8  H1  HOH A   3      14.594   2.418  -3.620  1.00  0.00           H  
-HETATM    9  H2  HOH A   3      13.941   3.503  -4.450  1.00  0.00           H  
-HETATM   10  O   HOH A   4      -4.098   5.223  -9.094  1.00  0.00           O  
-HETATM   11  H1  HOH A   4      -4.637   5.403  -8.324  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      -4.699   4.811  -9.715  1.00  0.00           H  
-HETATM   13  O   HOH A   5       5.494   1.921  -2.143  1.00  0.00           O  
-HETATM   14  H1  HOH A   5       5.274   1.177  -1.582  1.00  0.00           H  
-HETATM   15  H2  HOH A   5       6.410   1.780  -2.380  1.00  0.00           H  
-HETATM   16  O   HOH A   6       3.842  -3.419  16.301  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       4.184  -3.462  15.409  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       3.648  -2.492  16.440  1.00  0.00           H  
-HETATM   19  O   HOH A   7     -12.126   8.718  18.339  1.00  0.00           O  
-HETATM   20  H1  HOH A   7     -12.364   7.837  18.050  1.00  0.00           H  
-HETATM   21  H2  HOH A   7     -12.961   9.138  18.542  1.00  0.00           H  
-HETATM   22  O   HOH A   8      -1.079  -0.405   4.450  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      -1.935  -0.021   4.640  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      -1.275  -1.176   3.917  1.00  0.00           H  
-HETATM   25  O   HOH A   9      -6.671   9.558   6.186  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      -5.974   9.301   5.583  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      -7.370   9.886   5.620  1.00  0.00           H  
-HETATM   28  O   HOH A  10       1.396  -3.483  12.699  1.00  0.00           O  
-HETATM   29  H1  HOH A  10       1.676  -4.392  12.808  1.00  0.00           H  
-HETATM   30  H2  HOH A  10       1.796  -3.205  11.875  1.00  0.00           H  
-HETATM   31  O   HOH A  11       1.942  11.605  -2.711  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       2.701  11.096  -2.995  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       1.258  10.952  -2.561  1.00  0.00           H  
-HETATM   34  O   HOH A  12       6.590   0.957  15.266  1.00  0.00           O  
-HETATM   35  H1  HOH A  12       6.634   1.873  15.541  1.00  0.00           H  
-HETATM   36  H2  HOH A  12       5.961   0.953  14.544  1.00  0.00           H  
-HETATM   37  O   HOH A  13       0.075  -3.981  -4.666  1.00  0.00           O  
-HETATM   38  H1  HOH A  13       0.554  -3.612  -5.408  1.00  0.00           H  
-HETATM   39  H2  HOH A  13       0.633  -4.690  -4.349  1.00  0.00           H  
-HETATM   40  O   HOH A  14     -14.706   8.057  -5.485  1.00  0.00           O  
-HETATM   41  H1  HOH A  14     -13.945   7.723  -5.009  1.00  0.00           H  
-HETATM   42  H2  HOH A  14     -14.345   8.404  -6.301  1.00  0.00           H  
-HETATM   43  O   HOH A  15       4.056   1.506  13.148  1.00  0.00           O  
-HETATM   44  H1  HOH A  15       3.320   0.912  13.293  1.00  0.00           H  
-HETATM   45  H2  HOH A  15       4.129   2.001  13.964  1.00  0.00           H  
-HETATM   46  O   HOH A  16      -2.230   4.128  -6.870  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      -2.069   5.026  -6.581  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      -2.910   4.210  -7.539  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -3.863  -0.414   2.174  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -4.033  -0.854   1.341  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -4.385   0.387   2.133  1.00  0.00           H  
-HETATM   52  O   HOH A  18       4.041   4.135   9.047  1.00  0.00           O  
-HETATM   53  H1  HOH A  18       3.159   3.845   8.813  1.00  0.00           H  
-HETATM   54  H2  HOH A  18       4.622   3.503   8.624  1.00  0.00           H  
-HETATM   55  O   HOH A  19     -12.436  -3.161  -4.376  1.00  0.00           O  
-HETATM   56  H1  HOH A  19     -12.569  -3.841  -3.715  1.00  0.00           H  
-HETATM   57  H2  HOH A  19     -11.758  -3.514  -4.951  1.00  0.00           H  
-HETATM   58  O   HOH A  20       2.642  -3.215  10.421  1.00  0.00           O  
-HETATM   59  H1  HOH A  20       3.256  -3.892  10.137  1.00  0.00           H  
-HETATM   60  H2  HOH A  20       2.077  -3.070   9.663  1.00  0.00           H  
-HETATM   61  O   HOH A  21       0.038   4.110  -2.030  1.00  0.00           O  
-HETATM   62  H1  HOH A  21      -0.639   3.965  -1.369  1.00  0.00           H  
-HETATM   63  H2  HOH A  21       0.616   4.767  -1.643  1.00  0.00           H  
-HETATM   64  O   HOH A  22     -13.340  -3.717 -11.657  1.00  0.00           O  
-HETATM   65  H1  HOH A  22     -14.282  -3.594 -11.772  1.00  0.00           H  
-HETATM   66  H2  HOH A  22     -13.264  -4.300 -10.902  1.00  0.00           H  
-HETATM   67  O   HOH A  23      -9.199   3.517   2.735  1.00  0.00           O  
-HETATM   68  H1  HOH A  23     -10.041   3.718   3.144  1.00  0.00           H  
-HETATM   69  H2  HOH A  23      -9.326   2.656   2.335  1.00  0.00           H  
-HETATM   70  O   HOH A  24       0.582  11.887   0.300  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -0.272  11.496   0.484  1.00  0.00           H  
-HETATM   72  H2  HOH A  24       0.618  11.945  -0.654  1.00  0.00           H  
-HETATM   73  O   HOH A  25      -4.871  -1.016  -1.233  1.00  0.00           O  
-HETATM   74  H1  HOH A  25      -5.483  -0.471  -0.739  1.00  0.00           H  
-HETATM   75  H2  HOH A  25      -5.184  -0.970  -2.136  1.00  0.00           H  
-HETATM   76  O   HOH A  26       8.828  -2.886   2.632  1.00  0.00           O  
-HETATM   77  H1  HOH A  26       8.527  -3.300   1.824  1.00  0.00           H  
-HETATM   78  H2  HOH A  26       9.758  -3.110   2.684  1.00  0.00           H  
-HETATM   79  O   HOH A  27     -18.167  -0.143  -6.178  1.00  0.00           O  
-HETATM   80  H1  HOH A  27     -19.115  -0.220  -6.072  1.00  0.00           H  
-HETATM   81  H2  HOH A  27     -17.936  -0.844  -6.788  1.00  0.00           H  
-HETATM   82  O   HOH A  28      -1.285   9.969  11.250  1.00  0.00           O  
-HETATM   83  H1  HOH A  28      -1.014   9.087  10.994  1.00  0.00           H  
-HETATM   84  H2  HOH A  28      -1.941   9.830  11.933  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -1.785  -7.849  -2.737  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -1.352  -7.031  -2.980  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -1.095  -8.511  -2.789  1.00  0.00           H  
-HETATM   88  O   HOH A  30       1.657  -3.566   7.813  1.00  0.00           O  
-HETATM   89  H1  HOH A  30       2.407  -3.821   7.276  1.00  0.00           H  
-HETATM   90  H2  HOH A  30       1.155  -2.970   7.257  1.00  0.00           H  
-HETATM   91  O   HOH A  31       3.591  -9.357   0.434  1.00  0.00           O  
-HETATM   92  H1  HOH A  31       2.699  -9.137   0.164  1.00  0.00           H  
-HETATM   93  H2  HOH A  31       3.719  -8.877   1.253  1.00  0.00           H  
-HETATM   94  O   HOH A  32      -0.158   9.835  -2.890  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      -0.854   9.413  -2.385  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      -0.352   9.610  -3.800  1.00  0.00           H  
-TER      97      HOH A  32
-END
diff --git a/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.csv b/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.csv
deleted file mode 100644
index e69de29..0000000
diff --git a/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.dcd b/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.dcd
deleted file mode 100644
index e69de29..0000000
diff --git a/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.pdb b/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.pdb
deleted file mode 100644
index 69b26f1..0000000
--- a/test_stability_protocol/waterbox_20A_ani2x_torchani_NpT.pdb
+++ /dev/null
@@ -1,778 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-09-25
-CRYST1   20.000   20.000   20.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      -2.424   8.695   5.146  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      -2.871   8.696   5.992  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      -1.891   9.490   5.154  1.00  0.00           H  
-HETATM    4  O   HOH A   2      -6.468   4.884  -0.125  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      -5.954   5.492  -0.656  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      -6.755   4.210  -0.742  1.00  0.00           H  
-HETATM    7  O   HOH A   3     -13.939 -16.325  -7.817  1.00  0.00           O  
-HETATM    8  H1  HOH A   3     -13.694 -16.840  -7.048  1.00  0.00           H  
-HETATM    9  H2  HOH A   3     -14.586 -16.865  -8.271  1.00  0.00           H  
-HETATM   10  O   HOH A   4       0.205  13.388  -4.482  1.00  0.00           O  
-HETATM   11  H1  HOH A   4       0.117  12.472  -4.746  1.00  0.00           H  
-HETATM   12  H2  HOH A   4      -0.546  13.826  -4.883  1.00  0.00           H  
-HETATM   13  O   HOH A   5      -8.543  11.053  -8.121  1.00  0.00           O  
-HETATM   14  H1  HOH A   5      -9.343  10.609  -8.403  1.00  0.00           H  
-HETATM   15  H2  HOH A   5      -8.627  11.117  -7.169  1.00  0.00           H  
-HETATM   16  O   HOH A   6       9.022  10.715   2.261  1.00  0.00           O  
-HETATM   17  H1  HOH A   6       9.313  11.068   1.420  1.00  0.00           H  
-HETATM   18  H2  HOH A   6       8.645   9.862   2.045  1.00  0.00           H  
-HETATM   19  O   HOH A   7      17.488  10.639  14.620  1.00  0.00           O  
-HETATM   20  H1  HOH A   7      18.393  10.346  14.511  1.00  0.00           H  
-HETATM   21  H2  HOH A   7      17.559  11.458  15.111  1.00  0.00           H  
-HETATM   22  O   HOH A   8      12.014  -3.860 -13.775  1.00  0.00           O  
-HETATM   23  H1  HOH A   8      11.642  -3.150 -14.297  1.00  0.00           H  
-HETATM   24  H2  HOH A   8      12.805  -3.485 -13.388  1.00  0.00           H  
-HETATM   25  O   HOH A   9      10.182  15.755  10.022  1.00  0.00           O  
-HETATM   26  H1  HOH A   9      10.472  16.660  10.136  1.00  0.00           H  
-HETATM   27  H2  HOH A   9      10.841  15.233  10.478  1.00  0.00           H  
-HETATM   28  O   HOH A  10     -10.800   1.223 -11.475  1.00  0.00           O  
-HETATM   29  H1  HOH A  10     -10.829   2.056 -11.005  1.00  0.00           H  
-HETATM   30  H2  HOH A  10     -10.277   0.649 -10.915  1.00  0.00           H  
-HETATM   31  O   HOH A  11       4.338  13.263  -5.980  1.00  0.00           O  
-HETATM   32  H1  HOH A  11       4.939  13.778  -5.442  1.00  0.00           H  
-HETATM   33  H2  HOH A  11       4.061  12.545  -5.412  1.00  0.00           H  
-HETATM   34  O   HOH A  12       1.998   5.483   7.090  1.00  0.00           O  
-HETATM   35  H1  HOH A  12       1.217   5.740   6.600  1.00  0.00           H  
-HETATM   36  H2  HOH A  12       2.394   6.311   7.361  1.00  0.00           H  
-HETATM   37  O   HOH A  13      13.833  11.204  -9.329  1.00  0.00           O  
-HETATM   38  H1  HOH A  13      14.263  10.990  -8.501  1.00  0.00           H  
-HETATM   39  H2  HOH A  13      12.905  11.270  -9.107  1.00  0.00           H  
-HETATM   40  O   HOH A  14     -13.637 -10.750 -11.391  1.00  0.00           O  
-HETATM   41  H1  HOH A  14     -13.968 -10.451 -10.544  1.00  0.00           H  
-HETATM   42  H2  HOH A  14     -13.276 -11.619 -11.214  1.00  0.00           H  
-HETATM   43  O   HOH A  15     -18.142 -15.812   3.955  1.00  0.00           O  
-HETATM   44  H1  HOH A  15     -17.295 -15.448   3.697  1.00  0.00           H  
-HETATM   45  H2  HOH A  15     -18.663 -15.050   4.208  1.00  0.00           H  
-HETATM   46  O   HOH A  16      10.432  -0.395  -0.812  1.00  0.00           O  
-HETATM   47  H1  HOH A  16      11.174  -0.558  -0.230  1.00  0.00           H  
-HETATM   48  H2  HOH A  16      10.497   0.535  -1.028  1.00  0.00           H  
-HETATM   49  O   HOH A  17      -1.041 -13.701  -0.737  1.00  0.00           O  
-HETATM   50  H1  HOH A  17      -1.090 -14.366  -1.424  1.00  0.00           H  
-HETATM   51  H2  HOH A  17      -1.030 -14.201   0.080  1.00  0.00           H  
-HETATM   52  O   HOH A  18      11.564   3.377 -11.760  1.00  0.00           O  
-HETATM   53  H1  HOH A  18      11.141   4.214 -11.954  1.00  0.00           H  
-HETATM   54  H2  HOH A  18      11.240   2.781 -12.435  1.00  0.00           H  
-HETATM   55  O   HOH A  19      -0.728  -9.347  -8.410  1.00  0.00           O  
-HETATM   56  H1  HOH A  19      -1.325  -8.715  -8.011  1.00  0.00           H  
-HETATM   57  H2  HOH A  19      -1.280  -9.854  -9.006  1.00  0.00           H  
-HETATM   58  O   HOH A  20     -12.747   9.653  -0.782  1.00  0.00           O  
-HETATM   59  H1  HOH A  20     -12.014   9.120  -1.091  1.00  0.00           H  
-HETATM   60  H2  HOH A  20     -13.282   9.801  -1.562  1.00  0.00           H  
-HETATM   61  O   HOH A  21     -10.268   2.186  12.131  1.00  0.00           O  
-HETATM   62  H1  HOH A  21     -10.467   1.257  12.014  1.00  0.00           H  
-HETATM   63  H2  HOH A  21     -10.831   2.463  12.854  1.00  0.00           H  
-HETATM   64  O   HOH A  22      -2.294  12.657  -3.104  1.00  0.00           O  
-HETATM   65  H1  HOH A  22      -2.190  13.555  -2.788  1.00  0.00           H  
-HETATM   66  H2  HOH A  22      -2.510  12.150  -2.321  1.00  0.00           H  
-HETATM   67  O   HOH A  23       5.002  -0.801   2.603  1.00  0.00           O  
-HETATM   68  H1  HOH A  23       4.754  -0.714   1.682  1.00  0.00           H  
-HETATM   69  H2  HOH A  23       4.528  -0.097   3.046  1.00  0.00           H  
-HETATM   70  O   HOH A  24      -5.966   5.140   9.748  1.00  0.00           O  
-HETATM   71  H1  HOH A  24      -6.451   4.839   8.979  1.00  0.00           H  
-HETATM   72  H2  HOH A  24      -6.358   5.987   9.963  1.00  0.00           H  
-HETATM   73  O   HOH A  25     -13.089   8.649 -18.283  1.00  0.00           O  
-HETATM   74  H1  HOH A  25     -13.720   7.928 -18.263  1.00  0.00           H  
-HETATM   75  H2  HOH A  25     -13.287   9.118 -19.094  1.00  0.00           H  
-HETATM   76  O   HOH A  26      16.521  -7.247   2.762  1.00  0.00           O  
-HETATM   77  H1  HOH A  26      15.814  -7.160   2.122  1.00  0.00           H  
-HETATM   78  H2  HOH A  26      16.273  -6.658   3.475  1.00  0.00           H  
-HETATM   79  O   HOH A  27      -4.198 -11.551  -3.722  1.00  0.00           O  
-HETATM   80  H1  HOH A  27      -4.351 -12.268  -4.338  1.00  0.00           H  
-HETATM   81  H2  HOH A  27      -3.648 -10.934  -4.205  1.00  0.00           H  
-HETATM   82  O   HOH A  28       5.504  15.377   6.104  1.00  0.00           O  
-HETATM   83  H1  HOH A  28       5.611  16.006   6.817  1.00  0.00           H  
-HETATM   84  H2  HOH A  28       6.365  14.968   6.013  1.00  0.00           H  
-HETATM   85  O   HOH A  29      -7.401 -16.595  -2.243  1.00  0.00           O  
-HETATM   86  H1  HOH A  29      -8.199 -17.091  -2.060  1.00  0.00           H  
-HETATM   87  H2  HOH A  29      -6.819 -17.224  -2.670  1.00  0.00           H  
-HETATM   88  O   HOH A  30       7.318  18.813   4.954  1.00  0.00           O  
-HETATM   89  H1  HOH A  30       7.132  18.950   4.025  1.00  0.00           H  
-HETATM   90  H2  HOH A  30       8.037  18.181   4.964  1.00  0.00           H  
-HETATM   91  O   HOH A  31      -1.713 -15.176   1.698  1.00  0.00           O  
-HETATM   92  H1  HOH A  31      -2.631 -14.907   1.672  1.00  0.00           H  
-HETATM   93  H2  HOH A  31      -1.346 -14.704   2.445  1.00  0.00           H  
-HETATM   94  O   HOH A  32      12.007  15.374 -20.013  1.00  0.00           O  
-HETATM   95  H1  HOH A  32      11.072  15.229 -19.866  1.00  0.00           H  
-HETATM   96  H2  HOH A  32      12.427  14.574 -19.698  1.00  0.00           H  
-HETATM   97  O   HOH A  33      19.893 -17.264  -8.980  1.00  0.00           O  
-HETATM   98  H1  HOH A  33      20.804 -17.200  -8.691  1.00  0.00           H  
-HETATM   99  H2  HOH A  33      19.903 -16.936  -9.879  1.00  0.00           H  
-HETATM  100  O   HOH A  34      -7.330  -6.595   6.030  1.00  0.00           O  
-HETATM  101  H1  HOH A  34      -7.394  -5.684   6.318  1.00  0.00           H  
-HETATM  102  H2  HOH A  34      -7.449  -7.108   6.830  1.00  0.00           H  
-HETATM  103  O   HOH A  35      -1.256  13.437   4.051  1.00  0.00           O  
-HETATM  104  H1  HOH A  35      -0.794  12.732   4.505  1.00  0.00           H  
-HETATM  105  H2  HOH A  35      -2.155  13.120   3.967  1.00  0.00           H  
-HETATM  106  O   HOH A  36      -3.300  -3.758   7.428  1.00  0.00           O  
-HETATM  107  H1  HOH A  36      -2.836  -3.598   6.606  1.00  0.00           H  
-HETATM  108  H2  HOH A  36      -4.213  -3.545   7.233  1.00  0.00           H  
-HETATM  109  O   HOH A  37      -1.719 -13.172  -6.026  1.00  0.00           O  
-HETATM  110  H1  HOH A  37      -0.914 -12.776  -5.692  1.00  0.00           H  
-HETATM  111  H2  HOH A  37      -1.474 -13.532  -6.878  1.00  0.00           H  
-HETATM  112  O   HOH A  38      -4.759  -2.512   1.092  1.00  0.00           O  
-HETATM  113  H1  HOH A  38      -5.390  -1.902   0.710  1.00  0.00           H  
-HETATM  114  H2  HOH A  38      -4.558  -2.142   1.951  1.00  0.00           H  
-HETATM  115  O   HOH A  39       1.220  -1.091   6.038  1.00  0.00           O  
-HETATM  116  H1  HOH A  39       1.831  -0.701   6.664  1.00  0.00           H  
-HETATM  117  H2  HOH A  39       1.647  -1.902   5.760  1.00  0.00           H  
-HETATM  118  O   HOH A  40       7.151 -12.150   4.271  1.00  0.00           O  
-HETATM  119  H1  HOH A  40       7.000 -11.948   3.348  1.00  0.00           H  
-HETATM  120  H2  HOH A  40       6.574 -11.552   4.746  1.00  0.00           H  
-HETATM  121  O   HOH A  41     -12.356 -22.434  -5.689  1.00  0.00           O  
-HETATM  122  H1  HOH A  41     -13.052 -21.974  -6.158  1.00  0.00           H  
-HETATM  123  H2  HOH A  41     -12.502 -22.216  -4.768  1.00  0.00           H  
-HETATM  124  O   HOH A  42       7.307   0.714   1.849  1.00  0.00           O  
-HETATM  125  H1  HOH A  42       6.449   0.379   2.110  1.00  0.00           H  
-HETATM  126  H2  HOH A  42       7.812  -0.068   1.626  1.00  0.00           H  
-HETATM  127  O   HOH A  43      13.337   1.597 -27.104  1.00  0.00           O  
-HETATM  128  H1  HOH A  43      12.851   1.850 -27.889  1.00  0.00           H  
-HETATM  129  H2  HOH A  43      14.172   1.266 -27.435  1.00  0.00           H  
-HETATM  130  O   HOH A  44      -7.977 -14.159   1.864  1.00  0.00           O  
-HETATM  131  H1  HOH A  44      -7.216 -14.276   1.296  1.00  0.00           H  
-HETATM  132  H2  HOH A  44      -8.215 -13.238   1.760  1.00  0.00           H  
-HETATM  133  O   HOH A  45       7.406  15.070 -10.060  1.00  0.00           O  
-HETATM  134  H1  HOH A  45       7.033  15.779 -10.582  1.00  0.00           H  
-HETATM  135  H2  HOH A  45       8.352  15.205 -10.111  1.00  0.00           H  
-HETATM  136  O   HOH A  46      -2.431  -3.212  -5.462  1.00  0.00           O  
-HETATM  137  H1  HOH A  46      -1.603  -2.866  -5.129  1.00  0.00           H  
-HETATM  138  H2  HOH A  46      -2.339  -4.163  -5.393  1.00  0.00           H  
-HETATM  139  O   HOH A  47      -2.165 -10.451 -10.522  1.00  0.00           O  
-HETATM  140  H1  HOH A  47      -1.616 -10.576 -11.296  1.00  0.00           H  
-HETATM  141  H2  HOH A  47      -2.790  -9.773 -10.778  1.00  0.00           H  
-HETATM  142  O   HOH A  48       4.315   5.491   4.373  1.00  0.00           O  
-HETATM  143  H1  HOH A  48       5.050   4.973   4.702  1.00  0.00           H  
-HETATM  144  H2  HOH A  48       3.892   5.834   5.159  1.00  0.00           H  
-HETATM  145  O   HOH A  49     -18.101   4.829  -7.759  1.00  0.00           O  
-HETATM  146  H1  HOH A  49     -17.460   4.288  -8.219  1.00  0.00           H  
-HETATM  147  H2  HOH A  49     -18.490   5.375  -8.443  1.00  0.00           H  
-HETATM  148  O   HOH A  50      -5.607   9.708   8.340  1.00  0.00           O  
-HETATM  149  H1  HOH A  50      -6.314   9.082   8.496  1.00  0.00           H  
-HETATM  150  H2  HOH A  50      -5.533  10.197   9.160  1.00  0.00           H  
-HETATM  151  O   HOH A  51      -0.552  16.904   1.686  1.00  0.00           O  
-HETATM  152  H1  HOH A  51      -0.462  16.161   1.089  1.00  0.00           H  
-HETATM  153  H2  HOH A  51      -0.055  16.650   2.463  1.00  0.00           H  
-HETATM  154  O   HOH A  52      -9.912   7.175   4.203  1.00  0.00           O  
-HETATM  155  H1  HOH A  52     -10.619   7.710   4.564  1.00  0.00           H  
-HETATM  156  H2  HOH A  52      -9.513   7.727   3.530  1.00  0.00           H  
-HETATM  157  O   HOH A  53      -6.026   1.639  16.241  1.00  0.00           O  
-HETATM  158  H1  HOH A  53      -5.278   1.861  15.686  1.00  0.00           H  
-HETATM  159  H2  HOH A  53      -6.616   1.152  15.665  1.00  0.00           H  
-HETATM  160  O   HOH A  54      -4.459  -1.590  -4.427  1.00  0.00           O  
-HETATM  161  H1  HOH A  54      -3.884  -2.294  -4.729  1.00  0.00           H  
-HETATM  162  H2  HOH A  54      -3.863  -0.885  -4.176  1.00  0.00           H  
-HETATM  163  O   HOH A  55       4.259  -2.633  -9.056  1.00  0.00           O  
-HETATM  164  H1  HOH A  55       3.413  -2.197  -8.960  1.00  0.00           H  
-HETATM  165  H2  HOH A  55       4.076  -3.556  -8.878  1.00  0.00           H  
-HETATM  166  O   HOH A  56     -13.975   9.756   5.884  1.00  0.00           O  
-HETATM  167  H1  HOH A  56     -13.807   9.594   6.812  1.00  0.00           H  
-HETATM  168  H2  HOH A  56     -14.923   9.871   5.828  1.00  0.00           H  
-HETATM  169  O   HOH A  57      12.124   2.714  10.741  1.00  0.00           O  
-HETATM  170  H1  HOH A  57      11.939   2.848   9.811  1.00  0.00           H  
-HETATM  171  H2  HOH A  57      11.267   2.546  11.134  1.00  0.00           H  
-HETATM  172  O   HOH A  58       0.710  14.764   0.180  1.00  0.00           O  
-HETATM  173  H1  HOH A  58       0.125  14.010   0.105  1.00  0.00           H  
-HETATM  174  H2  HOH A  58       1.306  14.536   0.894  1.00  0.00           H  
-HETATM  175  O   HOH A  59       1.452   2.940  -1.120  1.00  0.00           O  
-HETATM  176  H1  HOH A  59       1.364   2.818  -0.175  1.00  0.00           H  
-HETATM  177  H2  HOH A  59       2.309   3.352  -1.230  1.00  0.00           H  
-HETATM  178  O   HOH A  60       9.377   6.912  -4.603  1.00  0.00           O  
-HETATM  179  H1  HOH A  60       9.500   7.786  -4.973  1.00  0.00           H  
-HETATM  180  H2  HOH A  60      10.264   6.565  -4.508  1.00  0.00           H  
-HETATM  181  O   HOH A  61      -8.634 -15.155 -15.262  1.00  0.00           O  
-HETATM  182  H1  HOH A  61      -9.208 -14.469 -15.603  1.00  0.00           H  
-HETATM  183  H2  HOH A  61      -7.754 -14.886 -15.526  1.00  0.00           H  
-HETATM  184  O   HOH A  62      -1.768  -1.398  -9.110  1.00  0.00           O  
-HETATM  185  H1  HOH A  62      -1.559  -2.052  -9.778  1.00  0.00           H  
-HETATM  186  H2  HOH A  62      -2.342  -1.858  -8.497  1.00  0.00           H  
-HETATM  187  O   HOH A  63       6.456  -9.794  -3.229  1.00  0.00           O  
-HETATM  188  H1  HOH A  63       6.717  -9.850  -4.148  1.00  0.00           H  
-HETATM  189  H2  HOH A  63       5.862  -9.044  -3.195  1.00  0.00           H  
-HETATM  190  O   HOH A  64      -5.730  17.544   6.654  1.00  0.00           O  
-HETATM  191  H1  HOH A  64      -6.109  17.961   5.880  1.00  0.00           H  
-HETATM  192  H2  HOH A  64      -5.341  18.265   7.149  1.00  0.00           H  
-HETATM  193  O   HOH A  65       7.901   3.135  -9.841  1.00  0.00           O  
-HETATM  194  H1  HOH A  65       8.839   3.301  -9.746  1.00  0.00           H  
-HETATM  195  H2  HOH A  65       7.522   3.419  -9.009  1.00  0.00           H  
-HETATM  196  O   HOH A  66      -2.483   0.177  15.679  1.00  0.00           O  
-HETATM  197  H1  HOH A  66      -1.859   0.155  14.953  1.00  0.00           H  
-HETATM  198  H2  HOH A  66      -2.971   0.990  15.552  1.00  0.00           H  
-HETATM  199  O   HOH A  67       1.248  -7.894   2.057  1.00  0.00           O  
-HETATM  200  H1  HOH A  67       1.813  -7.140   1.889  1.00  0.00           H  
-HETATM  201  H2  HOH A  67       0.371  -7.596   1.814  1.00  0.00           H  
-HETATM  202  O   HOH A  68      -2.629  14.147  -5.253  1.00  0.00           O  
-HETATM  203  H1  HOH A  68      -3.364  13.912  -5.818  1.00  0.00           H  
-HETATM  204  H2  HOH A  68      -2.784  13.662  -4.443  1.00  0.00           H  
-HETATM  205  O   HOH A  69      -7.893  -0.079  14.691  1.00  0.00           O  
-HETATM  206  H1  HOH A  69      -8.758   0.253  14.933  1.00  0.00           H  
-HETATM  207  H2  HOH A  69      -7.597   0.506  13.994  1.00  0.00           H  
-HETATM  208  O   HOH A  70     -11.010 -19.539  -5.122  1.00  0.00           O  
-HETATM  209  H1  HOH A  70     -11.005 -20.138  -4.376  1.00  0.00           H  
-HETATM  210  H2  HOH A  70     -11.716 -18.921  -4.929  1.00  0.00           H  
-HETATM  211  O   HOH A  71     -13.639   3.994   5.557  1.00  0.00           O  
-HETATM  212  H1  HOH A  71     -13.671   3.303   6.219  1.00  0.00           H  
-HETATM  213  H2  HOH A  71     -13.063   3.648   4.876  1.00  0.00           H  
-HETATM  214  O   HOH A  72       9.232  -5.749  19.975  1.00  0.00           O  
-HETATM  215  H1  HOH A  72       8.651  -5.569  20.714  1.00  0.00           H  
-HETATM  216  H2  HOH A  72       9.456  -6.675  20.065  1.00  0.00           H  
-HETATM  217  O   HOH A  73      -3.839  -6.345 -10.595  1.00  0.00           O  
-HETATM  218  H1  HOH A  73      -3.129  -6.499 -11.219  1.00  0.00           H  
-HETATM  219  H2  HOH A  73      -4.571  -6.861 -10.932  1.00  0.00           H  
-HETATM  220  O   HOH A  74      -9.363  19.163   9.886  1.00  0.00           O  
-HETATM  221  H1  HOH A  74      -8.419  19.053  10.004  1.00  0.00           H  
-HETATM  222  H2  HOH A  74      -9.723  19.103  10.771  1.00  0.00           H  
-HETATM  223  O   HOH A  75      -1.436 -22.382 -14.518  1.00  0.00           O  
-HETATM  224  H1  HOH A  75      -1.260 -22.898 -15.305  1.00  0.00           H  
-HETATM  225  H2  HOH A  75      -0.573 -22.086 -14.228  1.00  0.00           H  
-HETATM  226  O   HOH A  76      15.805   8.090  -6.823  1.00  0.00           O  
-HETATM  227  H1  HOH A  76      15.254   7.428  -6.405  1.00  0.00           H  
-HETATM  228  H2  HOH A  76      16.676   7.695  -6.849  1.00  0.00           H  
-HETATM  229  O   HOH A  77       7.648  13.504 -14.113  1.00  0.00           O  
-HETATM  230  H1  HOH A  77       8.211  13.774 -13.387  1.00  0.00           H  
-HETATM  231  H2  HOH A  77       7.919  12.607 -14.307  1.00  0.00           H  
-HETATM  232  O   HOH A  78      -5.835   5.678 -16.161  1.00  0.00           O  
-HETATM  233  H1  HOH A  78      -5.945   6.170 -15.347  1.00  0.00           H  
-HETATM  234  H2  HOH A  78      -5.340   4.899 -15.906  1.00  0.00           H  
-HETATM  235  O   HOH A  79       7.647   4.708  -4.618  1.00  0.00           O  
-HETATM  236  H1  HOH A  79       8.149   5.492  -4.842  1.00  0.00           H  
-HETATM  237  H2  HOH A  79       7.058   4.992  -3.919  1.00  0.00           H  
-HETATM  238  O   HOH A  80      -1.781   2.499   7.163  1.00  0.00           O  
-HETATM  239  H1  HOH A  80      -2.112   3.293   6.742  1.00  0.00           H  
-HETATM  240  H2  HOH A  80      -0.998   2.270   6.661  1.00  0.00           H  
-HETATM  241  O   HOH A  81       8.684 -15.758  -1.847  1.00  0.00           O  
-HETATM  242  H1  HOH A  81       8.220 -14.930  -1.970  1.00  0.00           H  
-HETATM  243  H2  HOH A  81       8.930 -16.028  -2.732  1.00  0.00           H  
-HETATM  244  O   HOH A  82       5.418   9.861  -8.471  1.00  0.00           O  
-HETATM  245  H1  HOH A  82       4.807   9.124  -8.463  1.00  0.00           H  
-HETATM  246  H2  HOH A  82       4.867  10.628  -8.628  1.00  0.00           H  
-HETATM  247  O   HOH A  83       9.495  -7.819  -6.032  1.00  0.00           O  
-HETATM  248  H1  HOH A  83       9.592  -7.235  -5.279  1.00  0.00           H  
-HETATM  249  H2  HOH A  83       8.913  -7.348  -6.628  1.00  0.00           H  
-HETATM  250  O   HOH A  84      -7.806  -5.736  -8.943  1.00  0.00           O  
-HETATM  251  H1  HOH A  84      -7.219  -4.996  -8.785  1.00  0.00           H  
-HETATM  252  H2  HOH A  84      -7.716  -6.284  -8.164  1.00  0.00           H  
-HETATM  253  O   HOH A  85      -9.598 -13.975 -12.712  1.00  0.00           O  
-HETATM  254  H1  HOH A  85     -10.377 -13.911 -13.264  1.00  0.00           H  
-HETATM  255  H2  HOH A  85      -8.884 -13.659 -13.267  1.00  0.00           H  
-HETATM  256  O   HOH A  86      22.132  20.851   9.777  1.00  0.00           O  
-HETATM  257  H1  HOH A  86      22.405  20.532   8.917  1.00  0.00           H  
-HETATM  258  H2  HOH A  86      21.753  20.085  10.208  1.00  0.00           H  
-HETATM  259  O   HOH A  87      17.444   5.118 -13.491  1.00  0.00           O  
-HETATM  260  H1  HOH A  87      17.515   6.054 -13.303  1.00  0.00           H  
-HETATM  261  H2  HOH A  87      16.518   4.915 -13.358  1.00  0.00           H  
-HETATM  262  O   HOH A  88      -3.462 -12.216   7.581  1.00  0.00           O  
-HETATM  263  H1  HOH A  88      -3.778 -11.541   8.181  1.00  0.00           H  
-HETATM  264  H2  HOH A  88      -3.440 -13.015   8.108  1.00  0.00           H  
-HETATM  265  O   HOH A  89     -11.327 -21.697 -12.051  1.00  0.00           O  
-HETATM  266  H1  HOH A  89     -12.148 -21.561 -11.579  1.00  0.00           H  
-HETATM  267  H2  HOH A  89     -10.650 -21.643 -11.377  1.00  0.00           H  
-HETATM  268  O   HOH A  90      -6.082   4.486  -6.935  1.00  0.00           O  
-HETATM  269  H1  HOH A  90      -6.159   4.564  -7.886  1.00  0.00           H  
-HETATM  270  H2  HOH A  90      -6.039   3.544  -6.774  1.00  0.00           H  
-HETATM  271  O   HOH A  91       4.376   5.059   9.260  1.00  0.00           O  
-HETATM  272  H1  HOH A  91       3.736   5.603   8.801  1.00  0.00           H  
-HETATM  273  H2  HOH A  91       5.220   5.467   9.065  1.00  0.00           H  
-HETATM  274  O   HOH A  92      -1.847 -12.927   3.182  1.00  0.00           O  
-HETATM  275  H1  HOH A  92      -2.658 -13.227   2.770  1.00  0.00           H  
-HETATM  276  H2  HOH A  92      -2.130 -12.524   4.002  1.00  0.00           H  
-HETATM  277  O   HOH A  93       3.850  14.129 -11.285  1.00  0.00           O  
-HETATM  278  H1  HOH A  93       4.616  14.296 -11.834  1.00  0.00           H  
-HETATM  279  H2  HOH A  93       4.119  13.413 -10.710  1.00  0.00           H  
-HETATM  280  O   HOH A  94       0.088  10.574  -3.976  1.00  0.00           O  
-HETATM  281  H1  HOH A  94      -0.054  10.869  -3.077  1.00  0.00           H  
-HETATM  282  H2  HOH A  94       1.039  10.579  -4.083  1.00  0.00           H  
-HETATM  283  O   HOH A  95      -8.562  13.503 -16.386  1.00  0.00           O  
-HETATM  284  H1  HOH A  95      -8.290  13.571 -15.471  1.00  0.00           H  
-HETATM  285  H2  HOH A  95      -8.182  14.273 -16.807  1.00  0.00           H  
-HETATM  286  O   HOH A  96       5.867  -2.941   8.521  1.00  0.00           O  
-HETATM  287  H1  HOH A  96       5.322  -2.653   9.253  1.00  0.00           H  
-HETATM  288  H2  HOH A  96       5.733  -2.275   7.846  1.00  0.00           H  
-HETATM  289  O   HOH A  97       6.861  -5.201  -4.517  1.00  0.00           O  
-HETATM  290  H1  HOH A  97       7.197  -5.034  -5.398  1.00  0.00           H  
-HETATM  291  H2  HOH A  97       6.276  -4.464  -4.340  1.00  0.00           H  
-HETATM  292  O   HOH A  98      14.710   2.302   9.360  1.00  0.00           O  
-HETATM  293  H1  HOH A  98      14.176   2.631  10.083  1.00  0.00           H  
-HETATM  294  H2  HOH A  98      15.576   2.165   9.744  1.00  0.00           H  
-HETATM  295  O   HOH A  99      -9.917 -11.614 -19.949  1.00  0.00           O  
-HETATM  296  H1  HOH A  99      -9.459 -11.614 -19.108  1.00  0.00           H  
-HETATM  297  H2  HOH A  99      -9.524 -10.890 -20.436  1.00  0.00           H  
-HETATM  298  O   HOH A 100      -7.141  -4.987  -6.314  1.00  0.00           O  
-HETATM  299  H1  HOH A 100      -7.787  -5.180  -5.634  1.00  0.00           H  
-HETATM  300  H2  HOH A 100      -7.101  -4.031  -6.342  1.00  0.00           H  
-HETATM  301  O   HOH A 101       0.938   6.438  -9.521  1.00  0.00           O  
-HETATM  302  H1  HOH A 101       0.594   5.904 -10.236  1.00  0.00           H  
-HETATM  303  H2  HOH A 101       0.183   6.935  -9.207  1.00  0.00           H  
-HETATM  304  O   HOH A 102       5.706  -1.096  -7.302  1.00  0.00           O  
-HETATM  305  H1  HOH A 102       4.972  -0.582  -6.967  1.00  0.00           H  
-HETATM  306  H2  HOH A 102       5.312  -1.685  -7.946  1.00  0.00           H  
-HETATM  307  O   HOH A 103      -1.206  16.319   9.488  1.00  0.00           O  
-HETATM  308  H1  HOH A 103      -1.905  16.060   8.887  1.00  0.00           H  
-HETATM  309  H2  HOH A 103      -0.774  15.498   9.721  1.00  0.00           H  
-HETATM  310  O   HOH A 104       3.503   0.803  -6.733  1.00  0.00           O  
-HETATM  311  H1  HOH A 104       3.471   0.972  -7.675  1.00  0.00           H  
-HETATM  312  H2  HOH A 104       3.842   1.615  -6.355  1.00  0.00           H  
-HETATM  313  O   HOH A 105      -6.565  -3.929  -2.216  1.00  0.00           O  
-HETATM  314  H1  HOH A 105      -6.668  -2.978  -2.210  1.00  0.00           H  
-HETATM  315  H2  HOH A 105      -7.168  -4.240  -1.541  1.00  0.00           H  
-HETATM  316  O   HOH A 106       4.700  -1.212 -14.335  1.00  0.00           O  
-HETATM  317  H1  HOH A 106       5.591  -1.129 -14.674  1.00  0.00           H  
-HETATM  318  H2  HOH A 106       4.183  -0.608 -14.868  1.00  0.00           H  
-HETATM  319  O   HOH A 107       3.645   2.680   6.952  1.00  0.00           O  
-HETATM  320  H1  HOH A 107       3.223   3.533   6.853  1.00  0.00           H  
-HETATM  321  H2  HOH A 107       4.474   2.872   7.391  1.00  0.00           H  
-HETATM  322  O   HOH A 108     -10.732  -4.580  -2.492  1.00  0.00           O  
-HETATM  323  H1  HOH A 108     -11.673  -4.715  -2.600  1.00  0.00           H  
-HETATM  324  H2  HOH A 108     -10.543  -4.896  -1.608  1.00  0.00           H  
-HETATM  325  O   HOH A 109     -14.217 -14.674   0.305  1.00  0.00           O  
-HETATM  326  H1  HOH A 109     -14.525 -14.093   1.000  1.00  0.00           H  
-HETATM  327  H2  HOH A 109     -13.425 -15.076   0.661  1.00  0.00           H  
-HETATM  328  O   HOH A 110      -6.435   9.349   1.695  1.00  0.00           O  
-HETATM  329  H1  HOH A 110      -6.350   9.417   0.744  1.00  0.00           H  
-HETATM  330  H2  HOH A 110      -5.570   9.067   1.994  1.00  0.00           H  
-HETATM  331  O   HOH A 111      -1.091  -6.844   1.196  1.00  0.00           O  
-HETATM  332  H1  HOH A 111      -1.606  -6.404   0.520  1.00  0.00           H  
-HETATM  333  H2  HOH A 111      -1.539  -6.632   2.015  1.00  0.00           H  
-HETATM  334  O   HOH A 112      -0.442   4.078  -2.655  1.00  0.00           O  
-HETATM  335  H1  HOH A 112       0.224   3.799  -2.027  1.00  0.00           H  
-HETATM  336  H2  HOH A 112       0.020   4.119  -3.492  1.00  0.00           H  
-HETATM  337  O   HOH A 113       6.277  -8.040  20.185  1.00  0.00           O  
-HETATM  338  H1  HOH A 113       6.635  -8.891  19.933  1.00  0.00           H  
-HETATM  339  H2  HOH A 113       6.146  -7.579  19.356  1.00  0.00           H  
-HETATM  340  O   HOH A 114       1.701   1.995   1.907  1.00  0.00           O  
-HETATM  341  H1  HOH A 114       1.357   1.438   2.606  1.00  0.00           H  
-HETATM  342  H2  HOH A 114       1.676   2.880   2.271  1.00  0.00           H  
-HETATM  343  O   HOH A 115      -3.011  -0.549   2.191  1.00  0.00           O  
-HETATM  344  H1  HOH A 115      -3.017   0.400   2.065  1.00  0.00           H  
-HETATM  345  H2  HOH A 115      -2.954  -0.908   1.305  1.00  0.00           H  
-HETATM  346  O   HOH A 116       0.634   3.760 -11.302  1.00  0.00           O  
-HETATM  347  H1  HOH A 116       0.424   3.035 -11.890  1.00  0.00           H  
-HETATM  348  H2  HOH A 116       1.371   4.204 -11.722  1.00  0.00           H  
-HETATM  349  O   HOH A 117     -10.079  -9.877  -2.627  1.00  0.00           O  
-HETATM  350  H1  HOH A 117      -9.729  -9.437  -3.402  1.00  0.00           H  
-HETATM  351  H2  HOH A 117     -10.854 -10.341  -2.944  1.00  0.00           H  
-HETATM  352  O   HOH A 118       5.219  -4.232   1.067  1.00  0.00           O  
-HETATM  353  H1  HOH A 118       5.440  -3.839   1.911  1.00  0.00           H  
-HETATM  354  H2  HOH A 118       5.640  -3.666   0.421  1.00  0.00           H  
-HETATM  355  O   HOH A 119      12.879  -4.274 -17.135  1.00  0.00           O  
-HETATM  356  H1  HOH A 119      13.237  -4.245 -18.022  1.00  0.00           H  
-HETATM  357  H2  HOH A 119      13.203  -3.475 -16.719  1.00  0.00           H  
-HETATM  358  O   HOH A 120       0.002  10.072   7.782  1.00  0.00           O  
-HETATM  359  H1  HOH A 120       0.039  10.152   6.829  1.00  0.00           H  
-HETATM  360  H2  HOH A 120       0.177  10.956   8.105  1.00  0.00           H  
-HETATM  361  O   HOH A 121      -0.343  10.503   4.673  1.00  0.00           O  
-HETATM  362  H1  HOH A 121       0.603  10.407   4.784  1.00  0.00           H  
-HETATM  363  H2  HOH A 121      -0.516  10.179   3.789  1.00  0.00           H  
-HETATM  364  O   HOH A 122      -4.568   0.406  11.929  1.00  0.00           O  
-HETATM  365  H1  HOH A 122      -4.175  -0.441  12.143  1.00  0.00           H  
-HETATM  366  H2  HOH A 122      -4.272   0.588  11.037  1.00  0.00           H  
-HETATM  367  O   HOH A 123      -4.753   1.747  -0.057  1.00  0.00           O  
-HETATM  368  H1  HOH A 123      -4.568   2.309  -0.809  1.00  0.00           H  
-HETATM  369  H2  HOH A 123      -3.891   1.533   0.300  1.00  0.00           H  
-HETATM  370  O   HOH A 124      -1.687  12.995 -12.008  1.00  0.00           O  
-HETATM  371  H1  HOH A 124      -2.215  12.917 -12.803  1.00  0.00           H  
-HETATM  372  H2  HOH A 124      -0.861  13.377 -12.305  1.00  0.00           H  
-HETATM  373  O   HOH A 125       2.408  -2.976  -2.295  1.00  0.00           O  
-HETATM  374  H1  HOH A 125       2.733  -3.874  -2.356  1.00  0.00           H  
-HETATM  375  H2  HOH A 125       2.641  -2.695  -1.410  1.00  0.00           H  
-HETATM  376  O   HOH A 126      -0.195   0.054  -7.616  1.00  0.00           O  
-HETATM  377  H1  HOH A 126       0.069   0.670  -8.299  1.00  0.00           H  
-HETATM  378  H2  HOH A 126      -0.883  -0.474  -8.022  1.00  0.00           H  
-HETATM  379  O   HOH A 127     -12.041   1.459   6.096  1.00  0.00           O  
-HETATM  380  H1  HOH A 127     -11.977   0.602   5.675  1.00  0.00           H  
-HETATM  381  H2  HOH A 127     -11.464   1.396   6.858  1.00  0.00           H  
-HETATM  382  O   HOH A 128      -0.573  -3.355  -2.190  1.00  0.00           O  
-HETATM  383  H1  HOH A 128       0.351  -3.184  -2.013  1.00  0.00           H  
-HETATM  384  H2  HOH A 128      -0.661  -3.241  -3.137  1.00  0.00           H  
-HETATM  385  O   HOH A 129       4.074  -0.637  -0.227  1.00  0.00           O  
-HETATM  386  H1  HOH A 129       3.201  -0.906   0.057  1.00  0.00           H  
-HETATM  387  H2  HOH A 129       4.058   0.319  -0.178  1.00  0.00           H  
-HETATM  388  O   HOH A 130       6.732   2.153  19.458  1.00  0.00           O  
-HETATM  389  H1  HOH A 130       7.170   1.733  20.199  1.00  0.00           H  
-HETATM  390  H2  HOH A 130       7.372   2.782  19.126  1.00  0.00           H  
-HETATM  391  O   HOH A 131      -7.809   8.353 -14.134  1.00  0.00           O  
-HETATM  392  H1  HOH A 131      -8.156   9.196 -13.844  1.00  0.00           H  
-HETATM  393  H2  HOH A 131      -8.353   8.115 -14.885  1.00  0.00           H  
-HETATM  394  O   HOH A 132       1.220  -4.060  11.476  1.00  0.00           O  
-HETATM  395  H1  HOH A 132       1.402  -4.306  12.382  1.00  0.00           H  
-HETATM  396  H2  HOH A 132       0.553  -4.683  11.187  1.00  0.00           H  
-HETATM  397  O   HOH A 133      -2.875   0.991   9.800  1.00  0.00           O  
-HETATM  398  H1  HOH A 133      -2.345   1.203   9.031  1.00  0.00           H  
-HETATM  399  H2  HOH A 133      -2.600   0.108  10.046  1.00  0.00           H  
-HETATM  400  O   HOH A 134       3.429   8.071  -8.999  1.00  0.00           O  
-HETATM  401  H1  HOH A 134       2.700   7.462  -9.114  1.00  0.00           H  
-HETATM  402  H2  HOH A 134       4.149   7.527  -8.679  1.00  0.00           H  
-HETATM  403  O   HOH A 135      -3.784  12.409 -14.016  1.00  0.00           O  
-HETATM  404  H1  HOH A 135      -4.419  13.067 -14.299  1.00  0.00           H  
-HETATM  405  H2  HOH A 135      -4.240  11.574 -14.123  1.00  0.00           H  
-HETATM  406  O   HOH A 136      12.306  -7.506   8.702  1.00  0.00           O  
-HETATM  407  H1  HOH A 136      12.747  -8.293   9.021  1.00  0.00           H  
-HETATM  408  H2  HOH A 136      12.019  -7.053   9.495  1.00  0.00           H  
-HETATM  409  O   HOH A 137      -8.118  -9.412  -4.663  1.00  0.00           O  
-HETATM  410  H1  HOH A 137      -7.700 -10.186  -4.286  1.00  0.00           H  
-HETATM  411  H2  HOH A 137      -7.470  -8.715  -4.558  1.00  0.00           H  
-HETATM  412  O   HOH A 138       2.187 -12.083   2.022  1.00  0.00           O  
-HETATM  413  H1  HOH A 138       1.380 -11.708   2.377  1.00  0.00           H  
-HETATM  414  H2  HOH A 138       2.095 -11.997   1.073  1.00  0.00           H  
-HETATM  415  O   HOH A 139      -2.822   5.023  -3.870  1.00  0.00           O  
-HETATM  416  H1  HOH A 139      -1.999   4.722  -3.486  1.00  0.00           H  
-HETATM  417  H2  HOH A 139      -2.558   5.549  -4.624  1.00  0.00           H  
-HETATM  418  O   HOH A 140      11.036   2.144  24.940  1.00  0.00           O  
-HETATM  419  H1  HOH A 140      11.173   3.091  24.975  1.00  0.00           H  
-HETATM  420  H2  HOH A 140      10.100   2.031  25.108  1.00  0.00           H  
-HETATM  421  O   HOH A 141       4.140   3.478  -1.230  1.00  0.00           O  
-HETATM  422  H1  HOH A 141       4.368   4.257  -0.723  1.00  0.00           H  
-HETATM  423  H2  HOH A 141       4.881   2.885  -1.106  1.00  0.00           H  
-HETATM  424  O   HOH A 142      -1.992   8.889  -1.202  1.00  0.00           O  
-HETATM  425  H1  HOH A 142      -1.205   9.294  -1.568  1.00  0.00           H  
-HETATM  426  H2  HOH A 142      -1.917   7.964  -1.436  1.00  0.00           H  
-HETATM  427  O   HOH A 143       8.837  -1.323  -3.018  1.00  0.00           O  
-HETATM  428  H1  HOH A 143       9.472  -1.947  -3.368  1.00  0.00           H  
-HETATM  429  H2  HOH A 143       9.278  -0.930  -2.264  1.00  0.00           H  
-HETATM  430  O   HOH A 144       1.019   4.309  -4.944  1.00  0.00           O  
-HETATM  431  H1  HOH A 144       1.137   4.464  -5.881  1.00  0.00           H  
-HETATM  432  H2  HOH A 144       1.331   3.414  -4.808  1.00  0.00           H  
-HETATM  433  O   HOH A 145      12.131 -12.162 -10.872  1.00  0.00           O  
-HETATM  434  H1  HOH A 145      11.503 -12.070 -11.588  1.00  0.00           H  
-HETATM  435  H2  HOH A 145      11.597 -12.122 -10.078  1.00  0.00           H  
-HETATM  436  O   HOH A 146      11.185   9.030   2.446  1.00  0.00           O  
-HETATM  437  H1  HOH A 146      12.120   9.164   2.289  1.00  0.00           H  
-HETATM  438  H2  HOH A 146      10.898   9.833   2.880  1.00  0.00           H  
-HETATM  439  O   HOH A 147       3.985  -6.379   4.611  1.00  0.00           O  
-HETATM  440  H1  HOH A 147       4.434  -5.770   5.196  1.00  0.00           H  
-HETATM  441  H2  HOH A 147       4.688  -6.898   4.219  1.00  0.00           H  
-HETATM  442  O   HOH A 148      -1.720   1.924   1.181  1.00  0.00           O  
-HETATM  443  H1  HOH A 148      -1.041   1.874   0.508  1.00  0.00           H  
-HETATM  444  H2  HOH A 148      -1.876   2.862   1.295  1.00  0.00           H  
-HETATM  445  O   HOH A 149       0.212  -4.225   4.087  1.00  0.00           O  
-HETATM  446  H1  HOH A 149      -0.053  -5.144   4.086  1.00  0.00           H  
-HETATM  447  H2  HOH A 149       0.843  -4.158   4.804  1.00  0.00           H  
-HETATM  448  O   HOH A 150       5.988  -6.952  -2.236  1.00  0.00           O  
-HETATM  449  H1  HOH A 150       6.558  -6.468  -2.834  1.00  0.00           H  
-HETATM  450  H2  HOH A 150       5.278  -6.342  -2.036  1.00  0.00           H  
-HETATM  451  O   HOH A 151      18.219   7.217  -9.294  1.00  0.00           O  
-HETATM  452  H1  HOH A 151      17.950   8.062  -9.654  1.00  0.00           H  
-HETATM  453  H2  HOH A 151      17.829   6.570  -9.881  1.00  0.00           H  
-HETATM  454  O   HOH A 152      -7.122 -11.648  -3.616  1.00  0.00           O  
-HETATM  455  H1  HOH A 152      -6.227 -11.585  -3.284  1.00  0.00           H  
-HETATM  456  H2  HOH A 152      -7.369 -12.560  -3.467  1.00  0.00           H  
-HETATM  457  O   HOH A 153       3.102  10.542 -16.189  1.00  0.00           O  
-HETATM  458  H1  HOH A 153       2.737  10.850 -17.019  1.00  0.00           H  
-HETATM  459  H2  HOH A 153       3.997  10.280 -16.403  1.00  0.00           H  
-HETATM  460  O   HOH A 154       3.588  10.944  -4.817  1.00  0.00           O  
-HETATM  461  H1  HOH A 154       3.699  10.007  -4.976  1.00  0.00           H  
-HETATM  462  H2  HOH A 154       3.476  11.015  -3.869  1.00  0.00           H  
-HETATM  463  O   HOH A 155       6.058  -7.506 -31.046  1.00  0.00           O  
-HETATM  464  H1  HOH A 155       5.627  -7.393 -30.199  1.00  0.00           H  
-HETATM  465  H2  HOH A 155       6.669  -6.771 -31.104  1.00  0.00           H  
-HETATM  466  O   HOH A 156     -11.507  -1.654   0.763  1.00  0.00           O  
-HETATM  467  H1  HOH A 156     -10.736  -1.352   0.284  1.00  0.00           H  
-HETATM  468  H2  HOH A 156     -11.317  -2.568   0.973  1.00  0.00           H  
-HETATM  469  O   HOH A 157       1.354  13.771 -12.542  1.00  0.00           O  
-HETATM  470  H1  HOH A 157       1.609  13.596 -13.448  1.00  0.00           H  
-HETATM  471  H2  HOH A 157       2.173  14.004 -12.104  1.00  0.00           H  
-HETATM  472  O   HOH A 158       2.071  -5.887  -2.547  1.00  0.00           O  
-HETATM  473  H1  HOH A 158       1.649  -5.502  -1.778  1.00  0.00           H  
-HETATM  474  H2  HOH A 158       1.354  -6.047  -3.159  1.00  0.00           H  
-HETATM  475  O   HOH A 159      10.138  -1.476 -14.315  1.00  0.00           O  
-HETATM  476  H1  HOH A 159       9.645  -1.753 -13.543  1.00  0.00           H  
-HETATM  477  H2  HOH A 159      10.891  -1.002 -13.961  1.00  0.00           H  
-HETATM  478  O   HOH A 160     -26.592  -1.296  -2.954  1.00  0.00           O  
-HETATM  479  H1  HOH A 160     -25.760  -1.405  -3.414  1.00  0.00           H  
-HETATM  480  H2  HOH A 160     -27.199  -0.985  -3.627  1.00  0.00           H  
-HETATM  481  O   HOH A 161       9.688  -4.204  13.443  1.00  0.00           O  
-HETATM  482  H1  HOH A 161      10.086  -4.234  14.313  1.00  0.00           H  
-HETATM  483  H2  HOH A 161       9.100  -3.449  13.474  1.00  0.00           H  
-HETATM  484  O   HOH A 162      -3.205  11.314 -20.626  1.00  0.00           O  
-HETATM  485  H1  HOH A 162      -2.905  11.609 -19.766  1.00  0.00           H  
-HETATM  486  H2  HOH A 162      -2.991  10.382 -20.648  1.00  0.00           H  
-HETATM  487  O   HOH A 163      -4.547 -13.294  -1.350  1.00  0.00           O  
-HETATM  488  H1  HOH A 163      -4.318 -12.587  -1.953  1.00  0.00           H  
-HETATM  489  H2  HOH A 163      -3.740 -13.466  -0.864  1.00  0.00           H  
-HETATM  490  O   HOH A 164     -10.487  14.767 -12.340  1.00  0.00           O  
-HETATM  491  H1  HOH A 164      -9.923  15.232 -12.958  1.00  0.00           H  
-HETATM  492  H2  HOH A 164     -10.139  14.998 -11.478  1.00  0.00           H  
-HETATM  493  O   HOH A 165      14.034   1.482   2.537  1.00  0.00           O  
-HETATM  494  H1  HOH A 165      14.605   1.295   1.791  1.00  0.00           H  
-HETATM  495  H2  HOH A 165      13.147   1.370   2.193  1.00  0.00           H  
-HETATM  496  O   HOH A 166       8.364  15.889   2.540  1.00  0.00           O  
-HETATM  497  H1  HOH A 166       7.480  16.096   2.845  1.00  0.00           H  
-HETATM  498  H2  HOH A 166       8.489  14.969   2.775  1.00  0.00           H  
-HETATM  499  O   HOH A 167     -13.842 -22.181  -0.755  1.00  0.00           O  
-HETATM  500  H1  HOH A 167     -13.072 -21.823  -0.312  1.00  0.00           H  
-HETATM  501  H2  HOH A 167     -14.554 -21.589  -0.514  1.00  0.00           H  
-HETATM  502  O   HOH A 168     -13.722   5.870  -2.558  1.00  0.00           O  
-HETATM  503  H1  HOH A 168     -13.979   5.448  -1.738  1.00  0.00           H  
-HETATM  504  H2  HOH A 168     -13.341   6.705  -2.289  1.00  0.00           H  
-HETATM  505  O   HOH A 169      -6.599  17.519  -6.054  1.00  0.00           O  
-HETATM  506  H1  HOH A 169      -7.248  18.208  -5.914  1.00  0.00           H  
-HETATM  507  H2  HOH A 169      -5.756  17.950  -5.908  1.00  0.00           H  
-HETATM  508  O   HOH A 170       6.048 -22.230  -3.322  1.00  0.00           O  
-HETATM  509  H1  HOH A 170       5.718 -22.218  -2.424  1.00  0.00           H  
-HETATM  510  H2  HOH A 170       6.837 -21.688  -3.295  1.00  0.00           H  
-HETATM  511  O   HOH A 171      -4.614  -9.292  -7.089  1.00  0.00           O  
-HETATM  512  H1  HOH A 171      -4.670 -10.241  -7.193  1.00  0.00           H  
-HETATM  513  H2  HOH A 171      -3.937  -9.162  -6.425  1.00  0.00           H  
-HETATM  514  O   HOH A 172      13.814  -7.934   2.622  1.00  0.00           O  
-HETATM  515  H1  HOH A 172      13.876  -8.882   2.741  1.00  0.00           H  
-HETATM  516  H2  HOH A 172      13.059  -7.675   3.151  1.00  0.00           H  
-HETATM  517  O   HOH A 173      -1.269   0.730  18.158  1.00  0.00           O  
-HETATM  518  H1  HOH A 173      -1.540   0.006  18.723  1.00  0.00           H  
-HETATM  519  H2  HOH A 173      -1.552   0.469  17.281  1.00  0.00           H  
-HETATM  520  O   HOH A 174       3.831   5.969  -5.779  1.00  0.00           O  
-HETATM  521  H1  HOH A 174       3.157   5.910  -6.456  1.00  0.00           H  
-HETATM  522  H2  HOH A 174       4.583   6.361  -6.223  1.00  0.00           H  
-HETATM  523  O   HOH A 175       4.040   1.572   3.895  1.00  0.00           O  
-HETATM  524  H1  HOH A 175       4.396   2.273   4.441  1.00  0.00           H  
-HETATM  525  H2  HOH A 175       3.394   2.006   3.337  1.00  0.00           H  
-HETATM  526  O   HOH A 176       2.721  14.443   2.190  1.00  0.00           O  
-HETATM  527  H1  HOH A 176       3.046  14.415   3.090  1.00  0.00           H  
-HETATM  528  H2  HOH A 176       3.472  14.731   1.672  1.00  0.00           H  
-HETATM  529  O   HOH A 177      12.846   9.897  -1.084  1.00  0.00           O  
-HETATM  530  H1  HOH A 177      13.538  10.252  -1.643  1.00  0.00           H  
-HETATM  531  H2  HOH A 177      12.463   9.187  -1.599  1.00  0.00           H  
-HETATM  532  O   HOH A 178      17.501   2.764  -7.636  1.00  0.00           O  
-HETATM  533  H1  HOH A 178      18.308   3.172  -7.947  1.00  0.00           H  
-HETATM  534  H2  HOH A 178      17.396   1.988  -8.186  1.00  0.00           H  
-HETATM  535  O   HOH A 179       4.122  -3.650  -4.772  1.00  0.00           O  
-HETATM  536  H1  HOH A 179       4.882  -3.084  -4.638  1.00  0.00           H  
-HETATM  537  H2  HOH A 179       3.446  -3.282  -4.203  1.00  0.00           H  
-HETATM  538  O   HOH A 180     -12.752   6.627   8.871  1.00  0.00           O  
-HETATM  539  H1  HOH A 180     -12.289   6.624   8.033  1.00  0.00           H  
-HETATM  540  H2  HOH A 180     -12.223   6.068   9.440  1.00  0.00           H  
-HETATM  541  O   HOH A 181     -12.251  -6.002  -7.633  1.00  0.00           O  
-HETATM  542  H1  HOH A 181     -12.688  -5.596  -8.382  1.00  0.00           H  
-HETATM  543  H2  HOH A 181     -11.618  -5.346  -7.340  1.00  0.00           H  
-HETATM  544  O   HOH A 182      10.089   9.355  -6.385  1.00  0.00           O  
-HETATM  545  H1  HOH A 182      10.901   9.673  -5.992  1.00  0.00           H  
-HETATM  546  H2  HOH A 182       9.436  10.018  -6.158  1.00  0.00           H  
-HETATM  547  O   HOH A 183     -20.599 -10.685   1.987  1.00  0.00           O  
-HETATM  548  H1  HOH A 183     -20.954 -10.620   1.101  1.00  0.00           H  
-HETATM  549  H2  HOH A 183     -21.021 -11.460   2.358  1.00  0.00           H  
-HETATM  550  O   HOH A 184      -4.928  -5.095   4.715  1.00  0.00           O  
-HETATM  551  H1  HOH A 184      -5.742  -5.230   4.229  1.00  0.00           H  
-HETATM  552  H2  HOH A 184      -4.881  -4.148   4.844  1.00  0.00           H  
-HETATM  553  O   HOH A 185       4.742   7.077   2.187  1.00  0.00           O  
-HETATM  554  H1  HOH A 185       4.727   6.485   2.939  1.00  0.00           H  
-HETATM  555  H2  HOH A 185       3.834   7.363   2.088  1.00  0.00           H  
-HETATM  556  O   HOH A 186       5.531   6.744  -7.949  1.00  0.00           O  
-HETATM  557  H1  HOH A 186       5.679   5.888  -8.352  1.00  0.00           H  
-HETATM  558  H2  HOH A 186       6.382   7.179  -7.991  1.00  0.00           H  
-HETATM  559  O   HOH A 187      -5.233   6.055 -24.828  1.00  0.00           O  
-HETATM  560  H1  HOH A 187      -5.260   5.591 -25.666  1.00  0.00           H  
-HETATM  561  H2  HOH A 187      -4.843   5.427 -24.219  1.00  0.00           H  
-HETATM  562  O   HOH A 188      -3.194   3.322  -1.601  1.00  0.00           O  
-HETATM  563  H1  HOH A 188      -2.381   2.913  -1.898  1.00  0.00           H  
-HETATM  564  H2  HOH A 188      -3.286   4.099  -2.152  1.00  0.00           H  
-HETATM  565  O   HOH A 189      10.364   2.211  -0.914  1.00  0.00           O  
-HETATM  566  H1  HOH A 189       9.761   2.908  -1.174  1.00  0.00           H  
-HETATM  567  H2  HOH A 189      10.638   2.448  -0.028  1.00  0.00           H  
-HETATM  568  O   HOH A 190      -9.743  -8.436  -0.120  1.00  0.00           O  
-HETATM  569  H1  HOH A 190      -8.854  -8.110  -0.261  1.00  0.00           H  
-HETATM  570  H2  HOH A 190      -9.968  -8.880  -0.937  1.00  0.00           H  
-HETATM  571  O   HOH A 191       8.536 -13.689   1.107  1.00  0.00           O  
-HETATM  572  H1  HOH A 191       9.007 -13.061   0.559  1.00  0.00           H  
-HETATM  573  H2  HOH A 191       8.194 -13.165   1.832  1.00  0.00           H  
-HETATM  574  O   HOH A 192      -5.402  -8.752  -2.635  1.00  0.00           O  
-HETATM  575  H1  HOH A 192      -5.454  -7.815  -2.828  1.00  0.00           H  
-HETATM  576  H2  HOH A 192      -4.476  -8.968  -2.746  1.00  0.00           H  
-HETATM  577  O   HOH A 193       1.333  -7.268 -15.098  1.00  0.00           O  
-HETATM  578  H1  HOH A 193       0.999  -7.589 -15.936  1.00  0.00           H  
-HETATM  579  H2  HOH A 193       2.272  -7.151 -15.243  1.00  0.00           H  
-HETATM  580  O   HOH A 194       0.219 -13.821   5.246  1.00  0.00           O  
-HETATM  581  H1  HOH A 194      -0.524 -14.224   5.695  1.00  0.00           H  
-HETATM  582  H2  HOH A 194      -0.175 -13.323   4.530  1.00  0.00           H  
-HETATM  583  O   HOH A 195      -7.005  -2.339  -8.831  1.00  0.00           O  
-HETATM  584  H1  HOH A 195      -6.852  -2.140  -7.907  1.00  0.00           H  
-HETATM  585  H2  HOH A 195      -6.198  -2.763  -9.123  1.00  0.00           H  
-HETATM  586  O   HOH A 196      19.322  -5.948  -8.872  1.00  0.00           O  
-HETATM  587  H1  HOH A 196      19.799  -6.758  -9.053  1.00  0.00           H  
-HETATM  588  H2  HOH A 196      18.500  -6.237  -8.474  1.00  0.00           H  
-HETATM  589  O   HOH A 197       8.867  -6.673   2.874  1.00  0.00           O  
-HETATM  590  H1  HOH A 197       8.927  -7.603   2.653  1.00  0.00           H  
-HETATM  591  H2  HOH A 197       9.730  -6.454   3.226  1.00  0.00           H  
-HETATM  592  O   HOH A 198       3.233   7.802   7.804  1.00  0.00           O  
-HETATM  593  H1  HOH A 198       3.798   8.165   8.486  1.00  0.00           H  
-HETATM  594  H2  HOH A 198       3.203   8.482   7.131  1.00  0.00           H  
-HETATM  595  O   HOH A 199      14.996   3.021   4.626  1.00  0.00           O  
-HETATM  596  H1  HOH A 199      15.582   2.270   4.533  1.00  0.00           H  
-HETATM  597  H2  HOH A 199      14.262   2.826   4.043  1.00  0.00           H  
-HETATM  598  O   HOH A 200      -4.951   0.462   7.082  1.00  0.00           O  
-HETATM  599  H1  HOH A 200      -4.573   0.866   7.863  1.00  0.00           H  
-HETATM  600  H2  HOH A 200      -4.228   0.431   6.454  1.00  0.00           H  
-HETATM  601  O   HOH A 201     -18.687  -0.250  -5.368  1.00  0.00           O  
-HETATM  602  H1  HOH A 201     -17.872  -0.073  -5.839  1.00  0.00           H  
-HETATM  603  H2  HOH A 201     -19.377  -0.064  -6.004  1.00  0.00           H  
-HETATM  604  O   HOH A 202       3.307  -9.798   6.429  1.00  0.00           O  
-HETATM  605  H1  HOH A 202       2.866  -9.061   6.851  1.00  0.00           H  
-HETATM  606  H2  HOH A 202       3.351  -9.555   5.504  1.00  0.00           H  
-HETATM  607  O   HOH A 203       3.235  -8.515  -2.163  1.00  0.00           O  
-HETATM  608  H1  HOH A 203       3.443  -8.556  -1.230  1.00  0.00           H  
-HETATM  609  H2  HOH A 203       2.899  -7.629  -2.296  1.00  0.00           H  
-HETATM  610  O   HOH A 204       0.895  -0.110   3.388  1.00  0.00           O  
-HETATM  611  H1  HOH A 204       0.766  -0.349   4.306  1.00  0.00           H  
-HETATM  612  H2  HOH A 204       0.115  -0.440   2.942  1.00  0.00           H  
-HETATM  613  O   HOH A 205      -3.850 -22.262  12.504  1.00  0.00           O  
-HETATM  614  H1  HOH A 205      -4.248 -23.031  12.095  1.00  0.00           H  
-HETATM  615  H2  HOH A 205      -3.433 -22.599  13.296  1.00  0.00           H  
-HETATM  616  O   HOH A 206      14.157  10.754 -14.398  1.00  0.00           O  
-HETATM  617  H1  HOH A 206      13.771   9.989 -14.824  1.00  0.00           H  
-HETATM  618  H2  HOH A 206      14.008  10.609 -13.464  1.00  0.00           H  
-HETATM  619  O   HOH A 207      11.349   1.349   2.114  1.00  0.00           O  
-HETATM  620  H1  HOH A 207      11.230   1.911   2.879  1.00  0.00           H  
-HETATM  621  H2  HOH A 207      10.822   0.572   2.303  1.00  0.00           H  
-HETATM  622  O   HOH A 208      -2.990  12.568  11.725  1.00  0.00           O  
-HETATM  623  H1  HOH A 208      -3.279  13.003  10.923  1.00  0.00           H  
-HETATM  624  H2  HOH A 208      -3.800  12.289  12.153  1.00  0.00           H  
-HETATM  625  O   HOH A 209       1.377   7.592  19.051  1.00  0.00           O  
-HETATM  626  H1  HOH A 209       1.732   7.088  18.318  1.00  0.00           H  
-HETATM  627  H2  HOH A 209       0.472   7.291  19.132  1.00  0.00           H  
-HETATM  628  O   HOH A 210     -11.644  -9.163  -9.273  1.00  0.00           O  
-HETATM  629  H1  HOH A 210     -12.098  -8.836 -10.050  1.00  0.00           H  
-HETATM  630  H2  HOH A 210     -11.765  -8.476  -8.617  1.00  0.00           H  
-HETATM  631  O   HOH A 211      -5.181  -6.590  -6.610  1.00  0.00           O  
-HETATM  632  H1  HOH A 211      -5.471  -7.415  -6.222  1.00  0.00           H  
-HETATM  633  H2  HOH A 211      -5.876  -5.967  -6.397  1.00  0.00           H  
-HETATM  634  O   HOH A 212       1.722  -4.565  -6.018  1.00  0.00           O  
-HETATM  635  H1  HOH A 212       2.614  -4.297  -5.799  1.00  0.00           H  
-HETATM  636  H2  HOH A 212       1.563  -5.337  -5.475  1.00  0.00           H  
-HETATM  637  O   HOH A 213       2.110   2.272  -3.653  1.00  0.00           O  
-HETATM  638  H1  HOH A 213       1.900   1.374  -3.907  1.00  0.00           H  
-HETATM  639  H2  HOH A 213       1.813   2.341  -2.746  1.00  0.00           H  
-HETATM  640  O   HOH A 214      12.917  12.893 -20.069  1.00  0.00           O  
-HETATM  641  H1  HOH A 214      13.194  12.251 -20.723  1.00  0.00           H  
-HETATM  642  H2  HOH A 214      13.267  12.560 -19.242  1.00  0.00           H  
-HETATM  643  O   HOH A 215       1.609 -21.521   0.571  1.00  0.00           O  
-HETATM  644  H1  HOH A 215       0.722 -21.581   0.215  1.00  0.00           H  
-HETATM  645  H2  HOH A 215       1.534 -21.867   1.460  1.00  0.00           H  
-HETATM  646  O   HOH A 216     -14.025  -8.081   3.367  1.00  0.00           O  
-HETATM  647  H1  HOH A 216     -13.770  -7.812   2.484  1.00  0.00           H  
-HETATM  648  H2  HOH A 216     -13.293  -7.811   3.921  1.00  0.00           H  
-HETATM  649  O   HOH A 217       6.722  10.788  -6.024  1.00  0.00           O  
-HETATM  650  H1  HOH A 217       6.131  11.476  -6.331  1.00  0.00           H  
-HETATM  651  H2  HOH A 217       6.816  10.200  -6.773  1.00  0.00           H  
-HETATM  652  O   HOH A 218      15.570  15.185  -0.246  1.00  0.00           O  
-HETATM  653  H1  HOH A 218      15.653  16.023   0.210  1.00  0.00           H  
-HETATM  654  H2  HOH A 218      14.945  15.356  -0.950  1.00  0.00           H  
-HETATM  655  O   HOH A 219     -16.798   6.607  -3.084  1.00  0.00           O  
-HETATM  656  H1  HOH A 219     -16.130   5.966  -2.841  1.00  0.00           H  
-HETATM  657  H2  HOH A 219     -16.807   6.593  -4.041  1.00  0.00           H  
-HETATM  658  O   HOH A 220      -3.308   5.196 -10.657  1.00  0.00           O  
-HETATM  659  H1  HOH A 220      -4.164   5.138 -10.233  1.00  0.00           H  
-HETATM  660  H2  HOH A 220      -3.343   4.547 -11.359  1.00  0.00           H  
-HETATM  661  O   HOH A 221       3.286   2.926  -9.262  1.00  0.00           O  
-HETATM  662  H1  HOH A 221       3.523   3.566  -9.933  1.00  0.00           H  
-HETATM  663  H2  HOH A 221       2.955   2.174  -9.754  1.00  0.00           H  
-HETATM  664  O   HOH A 222       4.458  12.818  -8.761  1.00  0.00           O  
-HETATM  665  H1  HOH A 222       3.560  12.489  -8.783  1.00  0.00           H  
-HETATM  666  H2  HOH A 222       4.555  13.194  -7.886  1.00  0.00           H  
-HETATM  667  O   HOH A 223      12.604  20.082 -14.281  1.00  0.00           O  
-HETATM  668  H1  HOH A 223      13.238  20.300 -13.597  1.00  0.00           H  
-HETATM  669  H2  HOH A 223      12.225  20.924 -14.534  1.00  0.00           H  
-HETATM  670  O   HOH A 224     -11.144  -0.405  -7.779  1.00  0.00           O  
-HETATM  671  H1  HOH A 224     -11.160  -0.155  -6.855  1.00  0.00           H  
-HETATM  672  H2  HOH A 224     -11.942  -0.918  -7.903  1.00  0.00           H  
-HETATM  673  O   HOH A 225       7.535   3.311   3.215  1.00  0.00           O  
-HETATM  674  H1  HOH A 225       7.337   2.456   2.832  1.00  0.00           H  
-HETATM  675  H2  HOH A 225       8.299   3.621   2.728  1.00  0.00           H  
-HETATM  676  O   HOH A 226       6.109   2.051 -12.224  1.00  0.00           O  
-HETATM  677  H1  HOH A 226       6.591   1.786 -13.008  1.00  0.00           H  
-HETATM  678  H2  HOH A 226       6.773   2.084 -11.535  1.00  0.00           H  
-HETATM  679  O   HOH A 227      22.400  -3.531   6.427  1.00  0.00           O  
-HETATM  680  H1  HOH A 227      22.148  -4.043   7.195  1.00  0.00           H  
-HETATM  681  H2  HOH A 227      23.353  -3.610   6.388  1.00  0.00           H  
-HETATM  682  O   HOH A 228     -15.872   3.201  -5.456  1.00  0.00           O  
-HETATM  683  H1  HOH A 228     -15.927   4.156  -5.492  1.00  0.00           H  
-HETATM  684  H2  HOH A 228     -16.427   2.957  -4.715  1.00  0.00           H  
-HETATM  685  O   HOH A 229      -1.779  -5.365  -0.956  1.00  0.00           O  
-HETATM  686  H1  HOH A 229      -1.337  -4.541  -1.163  1.00  0.00           H  
-HETATM  687  H2  HOH A 229      -2.636  -5.101  -0.624  1.00  0.00           H  
-HETATM  688  O   HOH A 230      20.505   6.828  -3.916  1.00  0.00           O  
-HETATM  689  H1  HOH A 230      20.479   5.992  -4.382  1.00  0.00           H  
-HETATM  690  H2  HOH A 230      21.274   6.764  -3.351  1.00  0.00           H  
-HETATM  691  O   HOH A 231      -9.217 -11.938  -8.574  1.00  0.00           O  
-HETATM  692  H1  HOH A 231      -9.246 -12.773  -8.107  1.00  0.00           H  
-HETATM  693  H2  HOH A 231      -9.598 -11.307  -7.962  1.00  0.00           H  
-HETATM  694  O   HOH A 232       6.745   2.347 -25.530  1.00  0.00           O  
-HETATM  695  H1  HOH A 232       5.947   2.208 -25.020  1.00  0.00           H  
-HETATM  696  H2  HOH A 232       7.122   3.151 -25.172  1.00  0.00           H  
-HETATM  697  O   HOH A 233      -5.093  -6.226  -3.232  1.00  0.00           O  
-HETATM  698  H1  HOH A 233      -4.805  -5.776  -4.026  1.00  0.00           H  
-HETATM  699  H2  HOH A 233      -5.500  -5.541  -2.702  1.00  0.00           H  
-HETATM  700  O   HOH A 234       0.155  17.348  15.170  1.00  0.00           O  
-HETATM  701  H1  HOH A 234       0.738  16.689  14.792  1.00  0.00           H  
-HETATM  702  H2  HOH A 234       0.665  18.158  15.153  1.00  0.00           H  
-HETATM  703  O   HOH A 235      -5.998  -1.911   3.737  1.00  0.00           O  
-HETATM  704  H1  HOH A 235      -5.290  -1.400   4.129  1.00  0.00           H  
-HETATM  705  H2  HOH A 235      -6.647  -1.258   3.473  1.00  0.00           H  
-HETATM  706  O   HOH A 236       3.040 -19.868   7.377  1.00  0.00           O  
-HETATM  707  H1  HOH A 236       3.181 -18.950   7.146  1.00  0.00           H  
-HETATM  708  H2  HOH A 236       3.767 -20.334   6.965  1.00  0.00           H  
-HETATM  709  O   HOH A 237     -28.003 -14.209  -3.921  1.00  0.00           O  
-HETATM  710  H1  HOH A 237     -27.366 -14.271  -4.633  1.00  0.00           H  
-HETATM  711  H2  HOH A 237     -27.666 -14.798  -3.246  1.00  0.00           H  
-HETATM  712  O   HOH A 238     -11.486  10.775   5.304  1.00  0.00           O  
-HETATM  713  H1  HOH A 238     -11.251  10.667   4.382  1.00  0.00           H  
-HETATM  714  H2  HOH A 238     -12.403  10.503   5.351  1.00  0.00           H  
-HETATM  715  O   HOH A 239       8.375 -12.338  -2.150  1.00  0.00           O  
-HETATM  716  H1  HOH A 239       8.840 -12.732  -2.888  1.00  0.00           H  
-HETATM  717  H2  HOH A 239       9.033 -12.278  -1.457  1.00  0.00           H  
-HETATM  718  O   HOH A 240      -4.127   5.864   1.422  1.00  0.00           O  
-HETATM  719  H1  HOH A 240      -4.928   5.814   1.944  1.00  0.00           H  
-HETATM  720  H2  HOH A 240      -4.434   5.973   0.522  1.00  0.00           H  
-HETATM  721  O   HOH A 241      13.567 -20.481  -0.451  1.00  0.00           O  
-HETATM  722  H1  HOH A 241      13.345 -20.697  -1.357  1.00  0.00           H  
-HETATM  723  H2  HOH A 241      13.683 -19.531  -0.453  1.00  0.00           H  
-HETATM  724  O   HOH A 242      -3.554   2.463  -5.213  1.00  0.00           O  
-HETATM  725  H1  HOH A 242      -3.491   3.378  -4.938  1.00  0.00           H  
-HETATM  726  H2  HOH A 242      -3.287   2.470  -6.132  1.00  0.00           H  
-HETATM  727  O   HOH A 243       5.909  16.654   3.489  1.00  0.00           O  
-HETATM  728  H1  HOH A 243       5.629  16.513   4.394  1.00  0.00           H  
-HETATM  729  H2  HOH A 243       5.563  17.517   3.263  1.00  0.00           H  
-HETATM  730  O   HOH A 244     -10.286   3.878   1.429  1.00  0.00           O  
-HETATM  731  H1  HOH A 244      -9.364   4.111   1.538  1.00  0.00           H  
-HETATM  732  H2  HOH A 244     -10.745   4.718   1.408  1.00  0.00           H  
-HETATM  733  O   HOH A 245     -17.637  -9.399  -8.566  1.00  0.00           O  
-HETATM  734  H1  HOH A 245     -18.575  -9.467  -8.386  1.00  0.00           H  
-HETATM  735  H2  HOH A 245     -17.382 -10.278  -8.846  1.00  0.00           H  
-HETATM  736  O   HOH A 246      16.315  -0.864   5.018  1.00  0.00           O  
-HETATM  737  H1  HOH A 246      16.699  -0.820   4.142  1.00  0.00           H  
-HETATM  738  H2  HOH A 246      16.905  -1.436   5.510  1.00  0.00           H  
-HETATM  739  O   HOH A 247       7.813 -11.907  -8.519  1.00  0.00           O  
-HETATM  740  H1  HOH A 247       7.157 -11.210  -8.523  1.00  0.00           H  
-HETATM  741  H2  HOH A 247       8.517 -11.576  -9.076  1.00  0.00           H  
-HETATM  742  O   HOH A 248      -3.896 -10.319   2.669  1.00  0.00           O  
-HETATM  743  H1  HOH A 248      -3.608  -9.407   2.714  1.00  0.00           H  
-HETATM  744  H2  HOH A 248      -3.461 -10.744   3.408  1.00  0.00           H  
-HETATM  745  O   HOH A 249      15.049   3.942   7.068  1.00  0.00           O  
-HETATM  746  H1  HOH A 249      14.758   3.254   7.666  1.00  0.00           H  
-HETATM  747  H2  HOH A 249      14.886   3.587   6.194  1.00  0.00           H  
-HETATM  748  O   HOH A 250       7.948   6.185 -13.690  1.00  0.00           O  
-HETATM  749  H1  HOH A 250       7.633   6.589 -14.498  1.00  0.00           H  
-HETATM  750  H2  HOH A 250       7.393   5.413 -13.575  1.00  0.00           H  
-HETATM  751  O   HOH A 251       0.908   2.337  26.030  1.00  0.00           O  
-HETATM  752  H1  HOH A 251       1.456   1.553  26.026  1.00  0.00           H  
-HETATM  753  H2  HOH A 251       1.393   2.972  25.503  1.00  0.00           H  
-HETATM  754  O   HOH A 252       1.687  -1.513  11.013  1.00  0.00           O  
-HETATM  755  H1  HOH A 252       1.263  -1.211  11.816  1.00  0.00           H  
-HETATM  756  H2  HOH A 252       1.345  -2.397  10.879  1.00  0.00           H  
-HETATM  757  O   HOH A 253       0.494  -9.655  -0.920  1.00  0.00           O  
-HETATM  758  H1  HOH A 253       1.063 -10.423  -0.980  1.00  0.00           H  
-HETATM  759  H2  HOH A 253       1.069  -8.955  -0.612  1.00  0.00           H  
-HETATM  760  O   HOH A 254      -8.862  -9.405   6.510  1.00  0.00           O  
-HETATM  761  H1  HOH A 254      -9.728  -9.219   6.149  1.00  0.00           H  
-HETATM  762  H2  HOH A 254      -8.846  -8.943   7.348  1.00  0.00           H  
-HETATM  763  O   HOH A 255       3.579  -8.150 -19.729  1.00  0.00           O  
-HETATM  764  H1  HOH A 255       2.993  -8.089 -18.974  1.00  0.00           H  
-HETATM  765  H2  HOH A 255       4.455  -8.033 -19.363  1.00  0.00           H  
-HETATM  766  O   HOH A 256      -4.992  -4.342 -28.853  1.00  0.00           O  
-HETATM  767  H1  HOH A 256      -4.762  -4.813 -29.654  1.00  0.00           H  
-HETATM  768  H2  HOH A 256      -4.961  -5.008 -28.166  1.00  0.00           H  
-HETATM  769  O   HOH A 257      -8.621  -5.046  15.869  1.00  0.00           O  
-HETATM  770  H1  HOH A 257      -7.876  -4.700  16.360  1.00  0.00           H  
-HETATM  771  H2  HOH A 257      -9.389  -4.689  16.315  1.00  0.00           H  
-HETATM  772  O   HOH A 258      -9.403  -1.218 -16.981  1.00  0.00           O  
-HETATM  773  H1  HOH A 258      -9.762  -1.227 -16.094  1.00  0.00           H  
-HETATM  774  H2  HOH A 258      -8.832  -1.986 -17.016  1.00  0.00           H  
-TER     775      HOH A 258
-END
diff --git a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.csv b/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.csv
deleted file mode 100644
index 7d35915..0000000
--- a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.csv
+++ /dev/null
@@ -1,6 +0,0 @@
-#"Step","Time (ps)","Potential Energy (kJ/mole)","Total Energy (kJ/mole)","Temperature (K)","Density (g/mL)","Speed (ns/day)"
-1,0.001,-401208.60190434114,-401208.5772826981,0.3290336654735517,0.47864238895671385,0
-2,0.002,-401208.60481900413,-401208.52816177404,1.0244161774123326,0.47864238895671385,3.64
-3,0.003,-401208.6033518919,-401208.456792175,1.9585647006818292,0.47864238895671385,3.67
-4,0.004,-401208.59819743753,-401208.43796170974,2.1413253714754785,0.47864238895671385,3.66
-5,0.005,-401208.59397215425,-401208.4031522216,2.5500402986722586,0.47864238895671385,3.66
diff --git a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.dcd b/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.dcd
deleted file mode 100644
index efb4ac7..0000000
Binary files a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.dcd and /dev/null differ
diff --git a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.pdb b/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.pdb
deleted file mode 100644
index 7662861..0000000
--- a/test_stability_protocol/waterbox_5A_ani2x_torchani_NpT.pdb
+++ /dev/null
@@ -1,10 +0,0 @@
-REMARK   1 CREATED WITH OPENMM 8.0, 2023-10-21
-CRYST1    5.000    5.000    5.000  90.00  90.00  90.00 P 1           1 
-HETATM    1  O   HOH A   1      21.719  -9.109 -10.876  1.00  0.00           O  
-HETATM    2  H1  HOH A   1      22.548  -9.587 -10.836  1.00  0.00           H  
-HETATM    3  H2  HOH A   1      21.793  -8.567 -11.662  1.00  0.00           H  
-HETATM    4  O   HOH A   2      26.311  -8.874  -9.109  1.00  0.00           O  
-HETATM    5  H1  HOH A   2      26.523  -9.020 -10.031  1.00  0.00           H  
-HETATM    6  H2  HOH A   2      25.430  -8.500  -9.121  1.00  0.00           H  
-TER       7      HOH A   2
-END