diff --git a/CHANGELOG.md b/CHANGELOG.md
index 983757d9..1c282157 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -14,6 +14,10 @@
selecting between the `wiggle150` and `folmsbee` reference datasets, and
refactor `run_model` to run a single batched inference call across all
conformers.
+- Record JAX peak device memory (`peak_bytes_in_use`) per structure in the
+ scaling benchmark. Surfaced as `ScalingStructureResult.peak_memory_bytes`
+ and as a "Peak memory vs system size" chart on the scaling UI page. Falls
+ through to `None` on backends that do not expose `memory_stats()`.
## Release 0.1.2
diff --git a/docs/source/benchmarks/general/scaling.rst b/docs/source/benchmarks/general/scaling.rst
index 80ebfc41..2b007f97 100644
--- a/docs/source/benchmarks/general/scaling.rst
+++ b/docs/source/benchmarks/general/scaling.rst
@@ -26,23 +26,16 @@ optimization strategies for large-scale simulations.
Dataset
-------
-The scaling dataset is composed of a series of protein structures, RNA fragments,
-peptides and small-molecules experimental structures taken from the `PDB `_ databank.
-They have the following ids:
-
-* 1JRS
-* 1AY3
-* 1UAO
-* 1P79
-* 5KGZ
-* 7CI3
-* 1AB7
-* 1BIP
-* 1A5E
-* 1A7M
-* 2BQV
-* 1J7H
-* 1VSQ
+The scaling dataset is a size-stratified set of protein chains taken from the
+`PDB `_. Chains were sourced from a PISCES cull list
+(non-redundant at 25% sequence identity, resolution ≤ 2.0 Å, no chain breaks)
+and a curated small-protein list, screened to charge-neutral sequences at pH 7:
+
+* **2JOF** chain A — Trp-cage TC10b mini-protein (284 atoms)
+* **1R0R** chain I — turkey ovomucoid third domain (OMTKY3) (748 atoms)
+* **3TXS** chain A — bacteriophage 44RR small terminase gp16 (1513 atoms)
+* **4QMD** chain A — human envoplakin plakin-repeat domain (3018 atoms)
+* **6U1V** chain A — TcsD acyl-CoA dehydrogenase from FK506 biosynthesis (5964 atoms)
Interpretation
--------------
diff --git a/src/mlipaudit/benchmarks/scaling/scaling.py b/src/mlipaudit/benchmarks/scaling/scaling.py
index c0bc0d7d..09d4d090 100644
--- a/src/mlipaudit/benchmarks/scaling/scaling.py
+++ b/src/mlipaudit/benchmarks/scaling/scaling.py
@@ -18,9 +18,16 @@
from pathlib import Path
from typing import Any
+import jax
from ase.io import read as ase_read
from mlip.simulation import SimulationState
-from pydantic import BaseModel, ConfigDict, NonNegativeFloat, PositiveInt
+from pydantic import (
+ BaseModel,
+ ConfigDict,
+ NonNegativeFloat,
+ NonNegativeInt,
+ PositiveInt,
+)
from mlipaudit.benchmark import (
DEFAULT_CHARGE,
@@ -47,31 +54,26 @@
}
NUM_DEV_SYSTEMS = 2
-# Total charge per structure (keyed by xyz file stem). The structure set is
-# discovered at runtime from the data directory; any structure not listed here
-# falls back to a neutral charge of 0. All systems are treated as closed-shell
-# singlets (spin multiplicity = 1). Values are sequence-based estimates from
-# the FASTA at pH 7 (K+R counted +1, D+E counted -1, HIS neutral, termini
-# cancel per chain); cross-checked against the observed electron parity.
-STRUCTURE_CHARGES: dict[str, float] = {
- "71_1jrs_leupeptin": 1.0,
- "121_1ay3": -1.0,
- "138_1uao_chignolin": -2.0,
- "168_1p79_RNA": -4.0,
- "634_5kgz": -1.0,
- "1061_7ci3": -1.0,
- "1432_1ab7": -6.0,
- "1818_1bip": 2.0,
- "2301_1a5e": -5.0,
- "2803_1a7m": 7.0,
- "3346_2bqv": 2.0,
- "5990_1j7h_atoms_removed": -3.0,
- "6713_1vsq": -7.0,
-}
-
logger = logging.getLogger("mlipaudit")
+def _peak_device_bytes() -> int | None:
+ """Return the JAX backend's peak device memory in bytes since process start.
+
+ Reads `peak_bytes_in_use` from the default device's `memory_stats()`. Returns
+ `None` when the active backend does not report memory stats (e.g. the JAX CPU
+ backend on some platforms), so callers can fall through without special-casing.
+ """
+ try:
+ stats = jax.devices()[0].memory_stats()
+ except Exception:
+ return None
+ if not stats:
+ return None
+ peak = stats.get("peak_bytes_in_use")
+ return int(peak) if peak is not None else None
+
+
class ScalingModelOutput(ModelOutput):
"""Model output for the scaling benchmark.
@@ -84,11 +86,18 @@ class ScalingModelOutput(ModelOutput):
for each corresponding structure, excluding the first
episode to ignore the compilation time. None if the
simulation failed.
+ peak_memory_bytes: A list of peak device-memory readings (in bytes) taken
+ after each structure's simulation. The reading is the cumulative
+ JAX `peak_bytes_in_use` since process start, so for the size-sorted
+ structure sequence the value also bounds the per-system peak from
+ above. `None` if the simulation failed before producing a reading,
+ or if the backend does not expose memory stats.
"""
structure_names: list[str]
simulation_states: list[SimulationState | None]
average_episode_times: list[float | None]
+ peak_memory_bytes: list[int | None]
model_config = ConfigDict(arbitrary_types_allowed=True)
@@ -105,6 +114,12 @@ class ScalingStructureResult(BaseModel):
excluding the first episode to ignore the compilation time.
average_step_time: The average step time of the simulation,
excluding the first episode to ignore the compilation time.
+ peak_memory_bytes: The JAX backend's `peak_bytes_in_use` after the
+ simulation completed (or after it failed, when a reading was still
+ obtainable). Cumulative since process start, so plotting against
+ `num_atoms` for the size-sorted structure list traces the
+ high-water mark as a function of system size. `None` when the
+ active JAX backend does not expose memory stats.
failed: Whether the simulation failed.
"""
@@ -114,6 +129,7 @@ class ScalingStructureResult(BaseModel):
num_episodes: PositiveInt
average_episode_time: NonNegativeFloat | None = None
average_step_time: NonNegativeFloat | None = None
+ peak_memory_bytes: NonNegativeInt | None = None
failed: bool = False
@@ -205,7 +221,7 @@ class ScalingBenchmark(Benchmark):
result_class = ScalingResult
model_output_class = ScalingModelOutput
- required_elements = {"N", "H", "O", "S", "P", "C"}
+ required_elements = {"N", "H", "O", "S", "C"}
def run_model(self) -> None:
"""Runs a short MD simulation for each structure, timing each
@@ -214,15 +230,14 @@ def run_model(self) -> None:
"""
simulation_states: list[SimulationState | None] = []
average_episode_times: list[float | None] = []
+ peak_memory_bytes: list[int | None] = []
for structure_name in self._structure_names:
try:
timer = Timer()
atoms = ase_read(
self.data_input_dir / self.name / f"{structure_name}.xyz"
)
- atoms.info["charge"] = float(
- STRUCTURE_CHARGES.get(structure_name, DEFAULT_CHARGE)
- )
+ atoms.info["charge"] = DEFAULT_CHARGE
atoms.info["spin"] = DEFAULT_SPIN
md_engine = get_simulation_engine(
atoms=atoms,
@@ -242,11 +257,14 @@ def run_model(self) -> None:
)
simulation_states.append(None)
average_episode_times.append(None)
+ finally:
+ peak_memory_bytes.append(_peak_device_bytes())
self.model_output = ScalingModelOutput(
structure_names=self._structure_names,
simulation_states=simulation_states,
average_episode_times=average_episode_times,
+ peak_memory_bytes=peak_memory_bytes,
)
def analyze(self) -> ScalingResult:
@@ -263,6 +281,7 @@ def analyze(self) -> ScalingResult:
structure_results = []
for i, structure_name in enumerate(self._structure_names):
+ peak_memory = self.model_output.peak_memory_bytes[i]
if self.model_output.average_episode_times[i] is None:
structure_results.append(
ScalingStructureResult(
@@ -270,6 +289,7 @@ def analyze(self) -> ScalingResult:
num_atoms=get_molecule_size_from_name(structure_name),
num_steps=self._md_kwargs["num_steps"],
num_episodes=self._md_kwargs["num_episodes"],
+ peak_memory_bytes=peak_memory,
failed=True,
)
)
@@ -288,6 +308,7 @@ def analyze(self) -> ScalingResult:
num_episodes=self._md_kwargs["num_episodes"],
average_episode_time=average_episode_time,
average_step_time=average_step_time,
+ peak_memory_bytes=peak_memory,
)
)
diff --git a/src/mlipaudit/ui/scaling.py b/src/mlipaudit/ui/scaling.py
index f431b3c9..acc24322 100644
--- a/src/mlipaudit/ui/scaling.py
+++ b/src/mlipaudit/ui/scaling.py
@@ -41,6 +41,11 @@ def _process_data_into_dataframe(
if structure_result.failed:
continue
+ peak_memory_mb = (
+ structure_result.peak_memory_bytes / (1024**2)
+ if structure_result.peak_memory_bytes is not None
+ else None
+ )
df_data.append({
"Model name": model_name,
"Structure": structure_result.structure_name,
@@ -49,6 +54,7 @@ def _process_data_into_dataframe(
"Num steps": structure_result.num_steps,
"Num episodes": structure_result.num_episodes,
"Average step time (s)": structure_result.average_step_time,
+ "Peak memory (MB)": peak_memory_mb,
})
return pd.DataFrame(df_data)
@@ -100,6 +106,40 @@ def plot_all_models_performance(df: pd.DataFrame) -> alt.Chart:
return chart
+def plot_all_models_memory(df: pd.DataFrame) -> alt.Chart | None:
+ """Plot peak device memory vs system size for all models together.
+
+ Args:
+ df: The dataframe containing per-structure rows, including a
+ "Peak memory (MB)" column. Rows where the column is null are
+ dropped (the active JAX backend does not expose memory stats).
+
+ Returns:
+ The Altair chart, or None if no rows have memory data.
+ """
+ df_mem = df.dropna(subset=["Peak memory (MB)"])
+ if df_mem.empty:
+ return None
+
+ base = alt.Chart(df_mem).encode(
+ x=alt.X("Num atoms:Q", title="System size (number of atoms)"),
+ y=alt.Y("Peak memory (MB):Q", title="Peak device memory (MB)"),
+ color=alt.Color(
+ "Model name:N", title="Model", legend=alt.Legend(title="Model")
+ ),
+ tooltip=[
+ alt.Tooltip("Model name:N", title="Model"),
+ alt.Tooltip("Structure:N", title="Structure"),
+ alt.Tooltip("Num atoms:Q", title="Number of atoms"),
+ alt.Tooltip("Peak memory (MB):Q", title="Peak memory (MB)", format=".1f"),
+ ],
+ )
+
+ chart = base.mark_point(size=60, opacity=0.7).properties(width=800, height=500)
+ st.altair_chart(chart, use_container_width=True)
+ return chart
+
+
def scaling_page(
data_func: Callable[[], BenchmarkResultForMultipleModels],
) -> None:
@@ -151,6 +191,14 @@ def scaling_page(
chart = plot_all_models_performance(df) # noqa: F841
+ st.markdown("## Peak device memory vs system size")
+ mem_chart = plot_all_models_memory(df) # noqa: F841
+ if mem_chart is None:
+ st.markdown(
+ "*No memory readings available — the active JAX backend does not "
+ "expose `memory_stats()` (e.g. CPU runs).*"
+ )
+
class ScalingPageWrapper(UIPageWrapper):
"""Page wrapper for scaling benchmark."""
diff --git a/tests/data/scaling/121_1ay3.xyz b/tests/data/scaling/121_1ay3.xyz
deleted file mode 100644
index f3d026cb..00000000
--- a/tests/data/scaling/121_1ay3.xyz
+++ /dev/null
@@ -1,3289 +0,0 @@
-121
-final_systems_pdb/1ay3.pdb
-C -0.61000 0.03700 3.17800
-O -1.13500 0.76300 4.02900
-O -0.95300 -0.15100 2.00700
-C 0.68300 -0.72900 3.64000
-N 1.76700 0.23000 3.35200
-C 0.82200 -2.14400 2.94400
-C 1.58600 -2.08200 1.61200
-C 1.47800 -3.23700 3.80800
-O 2.80000 -1.87000 1.59300
-H 0.65100 -0.86500 4.73200
-H 2.29300 0.07000 2.50400
-H -0.21100 -2.50200 2.76200
-H 0.89300 -3.38800 4.72900
-H 2.50500 -2.96700 4.09700
-H 1.50900 -4.19200 3.26000
-N 0.84500 -2.28500 0.46000
-C 1.39200 -2.06400 -0.87800
-C 0.33000 -1.18200 -1.58600
-O -0.22000 -1.55800 -2.61900
-C 1.70600 -3.36700 -1.63600
-C 2.91700 -4.17700 -1.12100
-C 4.28500 -3.45600 -1.19300
-N 4.67300 -2.99200 -2.54900
-C 5.73200 -2.12300 -2.83400
-N 6.58200 -1.62900 -1.80300
-N 5.96600 -1.72800 -4.17800
-H -0.14100 -2.47900 0.48000
-H 2.30100 -1.44800 -0.79000
-H 0.80100 -3.99900 -1.60500
-H 1.87900 -3.10900 -2.69700
-H 2.72700 -4.49500 -0.08000
-H 2.98600 -5.11000 -1.70900
-H 4.28300 -2.59400 -0.50700
-H 5.06500 -4.14300 -0.82200
-H 4.16800 -3.25500 -3.37200
-H 6.44900 -1.88700 -0.83500
-H 7.34800 -1.00200 -2.00300
-H 5.38700 -2.05900 -4.93700
-H 6.72100 -1.10300 -4.42400
-N 0.10400 0.05700 -0.99900
-C 0.21400 2.44000 -1.71000
-C 1.64700 2.13100 -2.17100
-O 1.84900 1.54900 -3.23800
-C -0.61900 1.13800 -1.68200
-C -0.35500 3.53200 -2.63700
-C -5.57900 1.02900 -1.53900
-C -4.47100 1.55100 -0.96500
-C -3.18100 1.26000 -1.67000
-C -1.98200 1.38800 -1.06400
-C -6.74100 -1.13200 0.04900
-C -7.57200 -0.32100 -1.00100
-C -7.03000 1.13300 -1.11800
-C -3.06800 -3.01900 -1.32200
-C -3.06600 -2.19300 -0.19400
-C -4.24800 -1.58300 0.22700
-C -5.45300 -1.77100 -0.46000
-C -5.44000 -2.61500 -1.57700
-C -4.26500 -3.22700 -2.01400
-O -8.98800 -0.39400 -0.77600
-C -9.48600 0.13200 0.44400
-C -7.78900 2.06800 -2.09000
-C -4.58800 2.39400 0.29700
-H 0.58900 0.31400 -0.15400
-H 0.23900 2.86000 -0.68700
-H -0.75100 0.81800 -2.72500
-H -1.35400 3.84500 -2.29600
-H 0.29800 4.41900 -2.63400
-H -0.44400 3.17200 -3.67400
-H -5.48600 0.35700 -2.39700
-H -3.16300 0.92800 -2.71300
-H -1.94500 1.69100 -0.01400
-H -7.38800 -1.93700 0.39000
-H -6.53400 -0.50400 0.93300
-H -7.48100 -0.81700 -1.98000
-H -7.11800 1.55700 -0.10800
-H -2.15100 -3.50100 -1.65200
-H -2.14600 -2.03100 0.35800
-H -4.22600 -0.94800 1.11000
-H -6.36400 -2.80400 -2.11900
-H -4.28200 -3.87200 -2.88900
-H -9.31700 1.21700 0.54100
-H -10.57000 -0.04900 0.42900
-H -9.06300 -0.37200 1.33000
-H -7.33400 3.07300 -2.10100
-H -8.84400 2.19600 -1.79700
-H -7.77500 1.68100 -3.12100
-H -3.67800 2.97900 0.50200
-H -4.77800 1.75000 1.17000
-H -5.42000 3.10700 0.21500
-N 2.66100 2.51300 -1.30600
-C 4.05400 2.05100 -1.45700
-C 4.81400 3.35800 -1.86500
-O 4.73300 3.64600 -3.06600
-C 4.57700 1.25500 -0.24100
-C 4.53700 1.86600 1.17900
-C 5.14100 0.90700 2.24100
-O 6.04100 0.14600 1.89400
-H 2.45300 3.02900 -0.46700
-H 4.07100 1.36800 -2.32700
-H 4.01100 0.30700 -0.19300
-H 5.61500 0.96500 -0.46500
-H 5.14600 2.78400 1.24400
-H 3.50200 2.14700 1.43900
-N 4.66400 0.94100 3.57900
-C 5.16500 -0.13600 4.44500
-C 3.56500 1.74800 4.01200
-C 2.26300 1.06700 4.37000
-O 1.72800 1.25500 5.45700
-C 3.68600 3.09900 4.15100
-C 4.89900 3.96500 3.92200
-H 4.71900 -0.02400 5.44400
-H 6.25900 -0.08500 4.55200
-H 4.88700 -1.12500 4.04900
-H 2.83900 3.69900 4.49600
-H 5.80100 3.40400 3.64500
-H 5.13200 4.53100 4.84000
-H 4.69800 4.69300 3.11800
-H -0.76958 0.81514 4.89023
-H 4.40907 4.17049 -1.29861
-H 5.85014 3.18248 -1.66375
-H 3.80594 3.81466 -3.29624
-119
-final_systems_pdb/1ay3.pdb
-C -0.29800 0.46300 2.96300
-O -0.51800 0.31300 1.75700
-O -0.78400 1.29300 3.73800
-C 0.76500 -0.51600 3.59000
-N 2.03200 0.21900 3.44300
-C 0.70100 -1.93700 2.93600
-C 1.37800 -2.02500 1.55900
-C 1.25100 -3.10900 3.77000
-O 2.59700 -1.89300 1.44200
-H 0.57100 -0.62000 4.67000
-H 2.56700 0.06000 2.60000
-H -0.38200 -2.15000 2.82300
-H 0.71900 -3.17200 4.73300
-H 2.32500 -2.99300 3.98300
-H 1.10300 -4.06000 3.23400
-N 0.55000 -2.31000 0.48700
-C 1.03300 -2.44300 -0.89100
-C 0.15000 -1.46600 -1.71100
-O -0.52300 -1.86100 -2.66100
-C 0.98200 -3.89100 -1.40900
-C 1.91600 -4.87100 -0.67100
-C 1.88800 -6.31700 -1.22000
-N 0.59900 -7.03400 -1.03300
-C -0.42200 -7.16900 -1.98200
-N -0.30000 -6.61800 -3.29100
-N -1.60800 -7.86800 -1.63200
-H -0.44800 -2.37400 0.58700
-H 2.06900 -2.07100 -0.93900
-H -0.06200 -4.24300 -1.34600
-H 1.25700 -3.87200 -2.47900
-H 2.94900 -4.48200 -0.73000
-H 1.66400 -4.89800 0.40400
-H 2.18000 -6.31700 -2.28400
-H 2.66500 -6.90300 -0.70000
-H 0.36000 -7.47600 -0.16700
-H 0.52500 -6.11100 -3.58000
-H -1.03600 -6.71100 -3.97600
-H -1.73500 -8.27100 -0.71400
-H -2.36800 -7.98500 -2.28600
-N 0.20900 -0.13700 -1.31500
-C 0.20000 2.29700 -1.84800
-C 1.70100 2.18800 -2.15000
-O 2.09000 1.70700 -3.21600
-C -0.48700 0.93000 -2.04600
-C -0.36900 3.41900 -2.74100
-C -5.35000 1.40500 -2.82700
-C -4.42700 1.04000 -1.90800
-C -3.03000 0.90700 -2.43300
-C -1.94600 1.03000 -1.63800
-C -6.22400 4.15500 -2.52600
-C -6.95500 3.15400 -3.44200
-C -6.81800 1.75400 -2.79700
-C -7.20100 8.27100 -3.47700
-C -8.06900 7.49700 -2.69900
-C -7.74400 6.17500 -2.39800
-C -6.55800 5.59400 -2.85900
-C -5.69900 6.38000 -3.63300
-C -6.00900 7.70400 -3.94300
-O -6.41300 3.30900 -4.77000
-C -7.21400 2.76800 -5.80800
-C -7.61900 1.57400 -1.47200
-C -4.81600 0.86400 -0.45200
-H 0.74000 0.13300 -0.50300
-H 0.06100 2.61100 -0.79600
-H -0.42000 0.67800 -3.11500
-H -1.42800 3.60400 -2.50300
-H 0.18200 4.36000 -2.57900
-H -0.29900 3.15800 -3.80800
-H -5.03400 1.74000 -3.81500
-H -2.83900 0.72400 -3.49600
-H -2.07700 1.24700 -0.57400
-H -5.16100 3.93200 -2.66800
-H -6.41100 3.94800 -1.45600
-H -8.00400 3.39700 -3.53200
-H -7.25500 0.97400 -3.41600
-H -7.44900 9.30100 -3.71700
-H -8.99700 7.92600 -2.32900
-H -8.42800 5.58400 -1.79300
-H -4.77000 5.95100 -4.00300
-H -5.32600 8.29400 -4.54700
-H -8.20900 3.24300 -5.85800
-H -6.68200 2.97200 -6.74700
-H -7.34700 1.67700 -5.71000
-H -7.61400 0.51800 -1.14200
-H -8.67800 1.83000 -1.63900
-H -7.27200 2.17100 -0.61600
-H -3.98200 0.51600 0.17100
-H -5.62800 0.13300 -0.35500
-H -5.15800 1.82700 -0.04300
-N 2.55800 2.64700 -1.16300
-C 4.02200 2.51100 -1.24800
-C 4.49600 4.00300 -1.30200
-O 4.86200 4.51200 -0.23900
-C 4.62900 1.57900 -0.17800
-C 4.40500 1.86200 1.32200
-C 5.15000 0.85100 2.24600
-O 5.95000 0.06200 1.75200
-H 2.19700 3.05600 -0.31700
-H 4.24300 2.06100 -2.23200
-H 4.25700 0.55700 -0.37400
-H 5.71400 1.53900 -0.35100
-H 4.78400 2.86100 1.59400
-H 3.32700 1.85800 1.55500
-N 4.88800 0.88000 3.64100
-C 5.49000 -0.20500 4.42600
-C 3.84800 1.68100 4.20300
-C 2.50300 1.04500 4.48200
-O 1.90900 1.26000 5.53400
-C 4.04900 3.00200 4.47400
-C 5.30200 3.82100 4.29000
-H 5.22200 -0.06600 5.48300
-H 6.58800 -0.19400 4.34700
-H 5.11700 -1.18800 4.09800
-H 3.24300 3.61200 4.88900
-H 6.15100 3.25300 3.88700
-H 5.61800 4.24600 5.25800
-H 5.10500 4.65900 3.60100
-H -0.52823 1.29831 4.63940
-H 4.50195 4.53580 -2.18581
-119
-final_systems_pdb/1ay3.pdb
-C -0.39700 0.37000 3.00600
-O -0.66900 0.18600 1.81600
-O -0.87900 1.19700 3.78800
-C 0.73300 -0.54900 3.60100
-N 1.95600 0.24900 3.41000
-C 0.73000 -1.98100 2.96100
-C 1.42400 -2.04600 1.59200
-C 1.32200 -3.11500 3.82000
-O 2.64500 -1.91100 1.49300
-H 0.57800 -0.65200 4.68700
-H 2.47400 0.10600 2.55200
-H -0.34100 -2.24300 2.84000
-H 0.77900 -3.18700 4.77600
-H 2.38600 -2.94600 4.04600
-H 1.22500 -4.08000 3.29700
-N 0.61100 -2.30700 0.50200
-C 1.11200 -2.38000 -0.87200
-C 0.19100 -1.42200 -1.67200
-O -0.47000 -1.82300 -2.62800
-C 1.13400 -3.81400 -1.42900
-C 2.12700 -4.75600 -0.71900
-C 2.21000 -6.17800 -1.32100
-N 0.97100 -6.98900 -1.19000
-C 0.00100 -7.18800 -2.18000
-N 0.12200 -6.60000 -3.47200
-N -1.13200 -7.99400 -1.88800
-H -0.38700 -2.38800 0.58600
-H 2.12900 -1.95700 -0.90100
-H 0.11100 -4.22300 -1.36800
-H 1.40000 -3.75300 -2.49900
-H 3.13100 -4.29400 -0.75100
-H 1.86700 -4.84000 0.35200
-H 2.52300 -6.11600 -2.37700
-H 3.01600 -6.72800 -0.80500
-H 0.73800 -7.46700 -0.34200
-H 0.91100 -6.02000 -3.72000
-H -0.57700 -6.74300 -4.18800
-H -1.25600 -8.42800 -0.98500
-H -1.85400 -8.16200 -2.57400
-N 0.20200 -0.10000 -1.25000
-C 0.21100 2.32300 -1.82700
-C 1.70400 2.18100 -2.15300
-O 2.06700 1.65000 -3.20300
-C -0.50300 0.96400 -1.97700
-C -0.35100 3.43500 -2.73800
-C -5.41600 0.57200 -2.54400
-C -4.44300 1.05000 -1.73600
-C -3.05200 0.91400 -2.28000
-C -1.94600 1.08800 -1.52500
-C -7.28200 2.67100 -3.77700
-C -7.40000 1.14100 -3.88200
-C -6.92500 0.53400 -2.52700
-C -8.38200 4.74500 -7.42600
-C -7.03500 4.56800 -7.09200
-C -6.69000 3.90100 -5.91600
-C -7.66600 3.39800 -5.05200
-C -9.00900 3.58500 -5.39700
-C -9.37100 4.24900 -6.56900
-O -6.74700 0.69400 -5.08800
-C -7.14500 -0.59300 -5.53000
-C -7.68500 1.07100 -1.27600
-C -4.80000 1.75700 -0.44400
-H 0.73100 0.17400 -0.43800
-H 0.09400 2.66500 -0.78200
-H -0.47300 0.69100 -3.04200
-H -1.40500 3.64200 -2.49000
-H 0.21700 4.36900 -2.60300
-H -0.29800 3.14900 -3.80000
-H -5.16100 0.26500 -3.55600
-H -2.87700 0.64900 -3.32800
-H -2.04300 1.33400 -0.46500
-H -7.95100 2.97600 -2.96300
-H -6.26600 2.95200 -3.43600
-H -8.44300 0.86800 -4.00200
-H -7.17900 -0.52500 -2.43600
-H -8.65800 5.26300 -8.34100
-H -6.25700 4.94900 -7.74900
-H -5.63800 3.76900 -5.67000
-H -9.78800 3.20300 -4.74000
-H -10.42100 4.38100 -6.81700
-H -8.21800 -0.63300 -5.78600
-H -6.56200 -0.80300 -6.43800
-H -6.92900 -1.37800 -4.78600
-H -7.41200 0.49400 -0.37300
-H -8.76900 0.92200 -1.41600
-H -7.53000 2.13100 -1.03200
-H -3.92500 2.17900 0.06600
-H -5.31000 1.07100 0.24300
-H -5.47000 2.60100 -0.66600
-N 2.58500 2.66800 -1.20000
-C 4.04300 2.47800 -1.28800
-C 4.57400 3.95100 -1.36000
-O 4.97500 4.45300 -0.30700
-C 4.61700 1.53700 -0.20900
-C 4.40300 1.84400 1.28700
-C 5.12000 0.82400 2.22300
-O 5.91600 0.02300 1.74200
-H 2.24400 3.11700 -0.36700
-H 4.24400 2.01100 -2.26900
-H 4.21000 0.52600 -0.39500
-H 5.70000 1.45700 -0.38200
-H 4.81100 2.83400 1.54900
-H 3.32400 1.87200 1.52000
-N 4.83700 0.85900 3.61400
-C 5.39600 -0.24700 4.40200
-C 3.80000 1.67500 4.15900
-C 2.45900 1.04300 4.45900
-O 1.89800 1.23300 5.53200
-C 4.00000 3.00100 4.40100
-C 5.25300 3.81700 4.20000
-H 5.10100 -0.11500 5.45300
-H 6.49600 -0.25600 4.35500
-H 5.01400 -1.21900 4.05300
-H 3.19200 3.61900 4.80300
-H 6.10200 3.23900 3.81400
-H 5.56400 4.26600 5.15800
-H 5.05700 4.63800 3.49000
-H -0.58049 1.23200 4.67549
-H 4.58751 4.47686 -2.24787
-119
-final_systems_pdb/1ay3.pdb
-C -0.32300 0.48800 2.93900
-O -0.79300 1.34400 3.69800
-O -0.55500 0.31000 1.74000
-C 0.73300 -0.48600 3.58400
-N 2.00500 0.23700 3.42000
-C 0.65900 -1.92200 2.96200
-C 1.35800 -2.05000 1.60000
-C 1.18200 -3.07600 3.83900
-O 2.58300 -1.96500 1.50400
-H 0.53900 -0.56500 4.66500
-H 2.53000 0.07100 2.57100
-H -0.42400 -2.12500 2.83700
-H 0.63100 -3.10700 4.79200
-H 2.25200 -2.96600 4.06900
-H 1.03300 -4.04000 3.32600
-N 0.54000 -2.31500 0.51600
-C 1.03900 -2.47800 -0.85300
-C 0.19100 -1.48600 -1.69000
-O -0.50100 -1.87600 -2.62900
-C 0.94700 -3.93000 -1.35600
-C 1.83900 -4.93100 -0.59600
-C 1.76800 -6.38100 -1.13000
-N 0.45200 -7.05100 -0.95800
-C -0.54800 -7.18000 -1.93000
-N -0.37700 -6.66700 -3.24800
-N -1.76300 -7.83700 -1.59400
-H -0.46100 -2.33700 0.59900
-H 2.08600 -2.13700 -0.89000
-H -0.10900 -4.24700 -1.30100
-H 1.23300 -3.93100 -2.42300
-H 2.88500 -4.57800 -0.64700
-H 1.57200 -4.93600 0.47600
-H 2.07900 -6.40300 -2.18800
-H 2.51500 -6.98800 -0.58900
-H 0.17700 -7.46200 -0.08700
-H 0.46900 -6.19300 -3.52800
-H -1.09700 -6.75900 -3.95100
-H -1.92500 -8.21300 -0.67000
-H -2.50800 -7.95000 -2.26600
-N 0.29400 -0.15200 -1.31800
-C 0.20400 2.29300 -1.82600
-C 1.70500 2.23200 -2.14000
-O 2.09900 1.76300 -3.20900
-C -0.43700 0.90600 -2.02600
-C -0.40400 3.40300 -2.70800
-C -5.33300 0.50000 -2.76800
-C -4.36700 0.65800 -1.83100
-C -2.96800 0.68200 -2.36900
-C -1.89200 0.94000 -1.59700
-C -6.47300 -2.18700 -2.31500
-C -7.22300 -1.09400 -3.12000
-C -6.83500 0.34400 -2.62200
-C -7.20500 -6.17800 -3.86300
-C -6.36500 -5.29300 -4.54900
-C -6.13900 -4.01400 -4.04300
-C -6.73900 -3.58200 -2.85400
-C -7.56900 -4.48000 -2.17700
-C -7.80600 -5.76300 -2.66900
-O -8.63800 -1.30400 -3.24300
-C -9.41400 -1.23300 -2.05800
-C -7.52900 1.52300 -3.35500
-C -4.69600 0.68200 -0.34500
-H 0.82400 0.11600 -0.50500
-H 0.05800 2.59300 -0.77200
-H -0.37800 0.66600 -3.09900
-H -1.46800 3.55100 -2.46400
-H 0.11700 4.35900 -2.54000
-H -0.32900 3.15200 -3.77700
-H -5.03800 0.41700 -3.81700
-H -2.75600 0.46400 -3.42000
-H -2.02600 1.18100 -0.53900
-H -6.74000 -2.10900 -1.25200
-H -5.38600 -1.99700 -2.34900
-H -6.88500 -1.17600 -4.16600
-H -7.14000 0.41500 -1.56900
-H -7.38600 -7.17600 -4.25100
-H -5.88900 -5.60300 -5.47500
-H -5.48200 -3.33700 -4.58600
-H -8.04100 -4.17500 -1.24500
-H -8.45800 -6.44200 -2.12500
-H -9.41500 -0.22400 -1.61100
-H -10.44300 -1.47900 -2.35700
-H -9.09400 -1.95600 -1.29000
-H -7.19000 2.48900 -2.94200
-H -8.62400 1.49300 -3.24200
-H -7.30700 1.52300 -4.43300
-H -3.86500 0.28900 0.26400
-H -5.56700 0.05500 -0.11400
-H -4.91200 1.70600 -0.00700
-N 2.55800 2.71500 -1.16100
-C 4.02200 2.58600 -1.24500
-C 4.49400 4.08000 -1.24600
-O 4.86600 4.55100 -0.16800
-C 4.61600 1.61500 -0.20400
-C 4.38900 1.85500 1.30200
-C 5.11700 0.80600 2.19700
-O 5.88400 0.00000 1.67900
-H 2.19500 3.10900 -0.30900
-H 4.24900 2.17200 -2.24300
-H 4.23500 0.60300 -0.43500
-H 5.70200 1.56600 -0.36900
-H 4.77600 2.84100 1.60400
-H 3.30900 1.85600 1.53100
-N 4.87500 0.82100 3.59600
-C 5.44700 -0.29900 4.35400
-C 3.86400 1.64300 4.18100
-C 2.50500 1.04000 4.46400
-O 1.92500 1.26200 5.52200
-C 4.10500 2.95200 4.47200
-C 5.38000 3.73800 4.29100
-H 5.20000 -0.16700 5.41700
-H 6.54300 -0.32900 4.25800
-H 5.03200 -1.26200 4.01700
-H 3.32000 3.57900 4.90300
-H 6.21200 3.15000 3.88300
-H 5.70800 4.14700 5.26200
-H 5.20500 4.58700 3.60900
-H -0.52909 1.36895 4.59672
-H 4.49375 4.64484 -2.10970
-119
-final_systems_pdb/1ay3.pdb
-C -0.48500 0.27800 3.03300
-O -0.81400 0.02700 1.87000
-O -0.95200 1.12700 3.80100
-C 0.70200 -0.57500 3.61600
-N 1.89100 0.26400 3.37400
-C 0.75500 -2.02600 3.02300
-C 1.44900 -2.09900 1.65400
-C 1.38700 -3.09800 3.93000
-O 2.67600 -2.03600 1.56200
-H 0.57800 -0.65200 4.70700
-H 2.40100 0.11100 2.51200
-H -0.30300 -2.33700 2.91000
-H 0.83900 -3.15600 4.88300
-H 2.44100 -2.87500 4.15700
-H 1.33700 -4.08600 3.44400
-N 0.62600 -2.28100 0.55900
-C 1.11900 -2.40200 -0.81300
-C 0.23100 -1.41500 -1.61400
-O -0.49200 -1.81000 -2.52800
-C 1.04700 -3.84400 -1.34200
-C 1.93100 -4.86800 -0.60300
-C 1.78600 -6.28600 -1.17700
-N 2.60100 -7.31200 -0.47900
-C 2.57600 -8.68300 -0.75700
-N 1.73200 -9.21600 -1.77300
-N 3.40700 -9.56100 -0.01100
-H -0.37500 -2.29000 0.64000
-H 2.15700 -2.03700 -0.85100
-H -0.00600 -4.17500 -1.29500
-H 1.33300 -3.82500 -2.40900
-H 2.98700 -4.54900 -0.65900
-H 1.66500 -4.88600 0.46900
-H 0.72300 -6.58100 -1.12700
-H 2.06500 -6.27600 -2.24500
-H 3.23800 -7.08500 0.25900
-H 1.12500 -8.62600 -2.32400
-H 1.70700 -10.20600 -1.97700
-H 4.02000 -9.22200 0.71700
-H 3.41500 -10.55600 -0.18200
-N 0.33000 -0.07900 -1.24400
-C 0.21400 2.36400 -1.81900
-C 1.70400 2.27000 -2.17000
-O 2.05800 1.77200 -3.24000
-C -0.43800 0.96900 -1.93400
-C -0.41500 3.43100 -2.73700
-C -4.76400 -0.75400 -1.38000
-C -4.23400 0.48600 -1.27900
-C -2.98300 0.68000 -2.06700
-C -1.85600 1.00600 -1.40400
-C -4.00300 -2.08100 1.13500
-C -5.16900 -2.59100 0.24600
-C -5.84700 -1.41600 -0.55000
-C -1.69700 -5.30800 2.90300
-C -2.51600 -4.50500 3.70500
-C -3.25900 -3.47200 3.13300
-C -3.21100 -3.21700 1.76000
-C -2.38200 -4.02300 0.97200
-C -1.63300 -5.06000 1.52800
-O -6.10100 -3.45500 0.91300
-C -6.86100 -2.89500 1.97100
-C -7.02700 -1.81500 -1.47400
-C -4.75500 1.50400 -0.27700
-H 0.87700 0.19500 -0.44400
-H 0.09100 2.71400 -0.77900
-H -0.44900 0.69800 -3.00000
-H -1.47300 3.59100 -2.47300
-H 0.11100 4.39300 -2.62900
-H -0.36800 3.13000 -3.79500
-H -4.30600 -1.46600 -2.07300
-H -2.88400 0.39600 -3.11500
-H -1.92600 1.23900 -0.33700
-H -4.39200 -1.39200 1.89800
-H -3.31000 -1.47300 0.52800
-H -4.72500 -3.26600 -0.50300
-H -6.25100 -0.71000 0.19000
-H -1.11600 -6.11300 3.34400
-H -2.57100 -4.68500 4.77600
-H -3.88600 -2.85500 3.77200
-H -2.31700 -3.83800 -0.09800
-H -0.99900 -5.67300 0.89300
-H -7.49400 -2.05300 1.64400
-H -7.51800 -3.70100 2.33000
-H -6.23400 -2.55800 2.81400
-H -7.42700 -0.93000 -1.99800
-H -7.86200 -2.25600 -0.90700
-H -6.72000 -2.54700 -2.23700
-H -4.16000 2.43300 -0.29800
-H -4.70700 1.10300 0.74500
-H -5.79900 1.77100 -0.49400
-N 2.59600 2.74200 -1.21900
-C 4.04800 2.51400 -1.31200
-C 4.62100 3.97200 -1.34900
-O 5.04400 4.43700 -0.28800
-C 4.58300 1.52700 -0.25300
-C 4.38100 1.81800 1.24700
-C 5.05900 0.76200 2.17000
-O 5.81500 -0.07000 1.67900
-H 2.26900 3.17400 -0.37000
-H 4.23700 2.06400 -2.30200
-H 4.13200 0.53800 -0.45700
-H 5.66100 1.40000 -0.42500
-H 4.82900 2.78700 1.52400
-H 3.30400 1.88400 1.48200
-N 4.79000 0.80700 3.56200
-C 5.31900 -0.31600 4.34600
-C 3.77400 1.64900 4.11000
-C 2.42300 1.04600 4.42000
-O 1.87900 1.24400 5.50100
-C 4.00700 2.96900 4.35600
-C 5.27800 3.75600 4.15300
-H 5.06100 -0.15900 5.40400
-H 6.41500 -0.37700 4.26700
-H 4.88200 -1.27100 4.01800
-H 3.21700 3.60500 4.76400
-H 6.11200 3.16100 3.76000
-H 5.60500 4.19200 5.11200
-H 5.09800 4.58500 3.44900
-H -0.60729 1.21474 4.66786
-H 4.64343 4.51948 -2.22352
-119
-final_systems_pdb/1ay3.pdb
-C -0.35400 0.45300 2.96800
-O -0.60300 0.26800 1.77400
-O -0.82300 1.30500 3.73200
-C 0.72600 -0.50200 3.60000
-N 1.98400 0.24100 3.42000
-C 0.67500 -1.94100 2.98000
-C 1.38100 -2.05500 1.62100
-C 1.21000 -3.08400 3.86200
-O 2.60900 -1.98500 1.53600
-H 0.54600 -0.58300 4.68300
-H 2.50500 0.07600 2.56800
-H -0.40500 -2.16200 2.85000
-H 0.65300 -3.12200 4.81200
-H 2.27700 -2.95400 4.10000
-H 1.08300 -4.05100 3.35000
-N 0.56900 -2.28900 0.52600
-C 1.07800 -2.43900 -0.83800
-C 0.19500 -1.47600 -1.66900
-O -0.52500 -1.88800 -2.57700
-C 1.04200 -3.89600 -1.33100
-C 2.02600 -4.82600 -0.59300
-C 1.99200 -6.29800 -1.06800
-N 0.71400 -7.01700 -0.83000
-C 0.28100 -7.53000 0.39800
-N 1.05900 -7.37900 1.58200
-N -0.95900 -8.21900 0.46600
-H -0.43300 -2.30200 0.59900
-H 2.11300 -2.06100 -0.87500
-H 0.00900 -4.27200 -1.23100
-H 1.28700 -3.89600 -2.40800
-H 3.04800 -4.42700 -0.72600
-H 1.83100 -4.79400 0.49300
-H 2.20000 -6.32700 -2.15100
-H 2.81500 -6.85700 -0.59000
-H 0.06100 -7.20400 -1.56600
-H 1.94600 -6.89700 1.57600
-H 0.75200 -7.74900 2.47000
-H -1.54000 -8.34800 -0.35000
-H -1.30500 -8.60500 1.33300
-N 0.30400 -0.13600 -1.32300
-C 0.19900 2.30600 -1.84100
-C 1.70000 2.24200 -2.15400
-O 2.09100 1.77400 -3.22500
-C -0.44300 0.91600 -2.02600
-C -0.41300 3.40500 -2.73300
-C -5.12200 -0.40700 -2.14800
-C -4.32000 0.55700 -1.63800
-C -2.98500 0.68200 -2.29600
-C -1.88500 0.94600 -1.56200
-C -5.06300 -2.59000 -0.21200
-C -6.25700 -2.41900 -1.19300
-C -6.44300 -0.92100 -1.61000
-C -4.44700 -6.74500 0.87500
-C -3.97900 -6.25400 -0.35000
-C -4.18100 -4.91700 -0.68700
-C -4.85300 -4.04200 0.17400
-C -5.31100 -4.54500 1.39500
-C -5.11500 -5.88000 1.74900
-O -7.46500 -2.87900 -0.56300
-C -8.19100 -3.86100 -1.28300
-C -7.57200 -0.63700 -2.63200
-C -4.74200 1.35700 -0.41300
-H 0.85800 0.14300 -0.53000
-H 0.05100 2.61600 -0.79100
-H -0.40400 0.66900 -3.09800
-H -1.47700 3.55100 -2.49100
-H 0.10500 4.36500 -2.57600
-H -0.33700 3.14300 -3.80000
-H -4.77800 -0.98700 -3.00800
-H -2.82700 0.44800 -3.35200
-H -1.99500 1.14500 -0.49200
-H -4.12900 -2.21500 -0.66500
-H -5.23700 -1.96100 0.67300
-H -6.03600 -3.01600 -2.09100
-H -6.72000 -0.39300 -0.68500
-H -4.29400 -7.78600 1.14300
-H -3.45900 -6.91500 -1.03900
-H -3.81200 -4.54800 -1.64100
-H -5.83400 -3.88400 2.08400
-H -5.48100 -6.24800 2.70400
-H -7.61000 -4.78900 -1.41400
-H -9.08400 -4.08200 -0.68300
-H -8.51000 -3.49900 -2.27500
-H -7.62500 0.44100 -2.86600
-H -8.56000 -0.92700 -2.24100
-H -7.41600 -1.17600 -3.58000
-H -4.06300 2.20200 -0.21600
-H -4.75200 0.71500 0.48000
-H -5.75100 1.77200 -0.54800
-N 2.55700 2.71700 -1.17400
-C 4.02000 2.57100 -1.25500
-C 4.50800 4.06000 -1.25600
-O 4.87800 4.52900 -0.17600
-C 4.60000 1.59300 -0.21300
-C 4.38100 1.84000 1.29200
-C 5.10200 0.78800 2.19000
-O 5.86400 -0.02200 1.67300
-H 2.19900 3.11300 -0.32000
-H 4.24300 2.15300 -2.25200
-H 4.20200 0.58700 -0.44100
-H 5.68500 1.52600 -0.38200
-H 4.78000 2.82300 1.58900
-H 3.30200 1.85400 1.52400
-N 4.86000 0.80700 3.58800
-C 5.42200 -0.31800 4.34600
-C 3.85300 1.63600 4.17100
-C 2.49500 1.03800 4.46300
-O 1.92500 1.25700 5.52700
-C 4.09900 2.94700 4.45000
-C 5.37300 3.73100 4.25500
-H 5.15100 -0.20000 5.40500
-H 6.52000 -0.34000 4.27300
-H 5.02000 -1.27900 3.98900
-H 3.31700 3.57900 4.88100
-H 6.20000 3.14000 3.84000
-H 5.71100 4.14300 5.22100
-H 5.19200 4.57700 3.57100
-H -0.54476 1.33640 4.62618
-H 4.51950 4.62313 -2.12074
-119
-final_systems_pdb/1ay3.pdb
-C -0.37400 0.39800 3.00800
-O -0.62900 0.23000 1.81100
-O -0.86100 1.22000 3.79200
-C 0.73800 -0.53900 3.60900
-N 1.97300 0.24100 3.42600
-C 0.71600 -1.96800 2.96100
-C 1.42100 -2.03800 1.59700
-C 1.28100 -3.11700 3.81700
-O 2.64400 -1.91300 1.50800
-H 0.57500 -0.64300 4.69400
-H 2.49700 0.08700 2.57400
-H -0.35800 -2.21100 2.83000
-H 0.72900 -3.18600 4.76800
-H 2.34600 -2.96900 4.05200
-H 1.17100 -4.07600 3.28600
-N 0.61400 -2.29000 0.50200
-C 1.12600 -2.36900 -0.86800
-C 0.19800 -1.42800 -1.67800
-O -0.46400 -1.84300 -2.62700
-C 1.17200 -3.80900 -1.40800
-C 2.20100 -4.71200 -0.69800
-C 2.25200 -6.16100 -1.23600
-N 1.01100 -6.95500 -1.04200
-C 0.60700 -7.56000 0.15400
-N 1.39700 -7.46900 1.33600
-N -0.61600 -8.28200 0.18900
-H -0.38500 -2.36700 0.57800
-H 2.13800 -1.93300 -0.89300
-H 0.16000 -4.24200 -1.32700
-H 1.42100 -3.76000 -2.48300
-H 3.20000 -4.25200 -0.80400
-H 1.99500 -4.73800 0.38700
-H 2.46900 -6.13300 -2.31800
-H 3.10000 -6.69600 -0.77500
-H 0.35300 -7.10800 -1.78100
-H 2.27300 -6.96600 1.35200
-H 1.11000 -7.90500 2.20100
-H -1.20400 -8.37100 -0.62700
-H -0.94100 -8.73400 1.03200
-N 0.20700 -0.10100 -1.27200
-C 0.19700 2.32000 -1.84400
-C 1.69300 2.19200 -2.16500
-O 2.06400 1.69000 -3.22700
-C -0.50200 0.95500 -2.00700
-C -0.37500 3.43100 -2.74900
-C -5.39700 1.27600 -2.72700
-C -4.44200 1.02900 -1.80100
-C -3.05000 0.91200 -2.34500
-C -1.95200 1.06100 -1.57300
-C -6.73600 4.03500 -2.48300
-C -7.10200 2.89600 -3.45100
-C -6.88200 1.54400 -2.70600
-C -7.25700 7.96300 -4.25000
-C -5.97800 7.40700 -4.13200
-C -5.81600 6.14400 -3.56100
-C -6.91100 5.41200 -3.09400
-C -8.18200 5.98100 -3.21400
-C -8.36100 7.23800 -3.79000
-O -6.41200 3.09900 -4.70100
-C -6.98100 2.41800 -5.80700
-C -7.66000 1.41300 -1.36200
-C -4.80200 0.94400 -0.33200
-H 0.73900 0.18400 -0.46500
-H 0.07500 2.65500 -0.79700
-H -0.45500 0.68500 -3.07300
-H -1.43000 3.62800 -2.50000
-H 0.18500 4.36900 -2.61000
-H -0.32100 3.15100 -3.81200
-H -5.09700 1.54700 -3.73700
-H -2.87300 0.70700 -3.40600
-H -2.06300 1.29600 -0.51100
-H -7.40000 3.93500 -1.61600
-H -5.71400 3.88100 -2.08300
-H -8.15700 2.95100 -3.69100
-H -7.32600 0.70000 -3.23900
-H -7.39300 8.94500 -4.69500
-H -5.11200 7.95800 -4.49000
-H -4.81700 5.72100 -3.48300
-H -9.05100 5.43300 -2.85700
-H -9.35900 7.65000 -3.88700
-H -8.00800 2.76100 -6.02400
-H -6.34600 2.65000 -6.67400
-H -6.99500 1.32400 -5.66500
-H -7.61700 0.37400 -0.98600
-H -8.72800 1.62700 -1.53300
-H -7.32000 2.06000 -0.54000
-H -3.94600 0.66900 0.29800
-H -5.58800 0.19700 -0.17200
-H -5.16900 1.92400 0.01000
-N 2.56700 2.65500 -1.19400
-C 4.02700 2.47600 -1.28100
-C 4.54500 3.95300 -1.35000
-O 4.93700 4.45700 -0.29400
-C 4.60900 1.53600 -0.20500
-C 4.39500 1.83600 1.29300
-C 5.11800 0.81500 2.22400
-O 5.90800 0.01300 1.73600
-H 2.22100 3.08400 -0.35200
-H 4.23200 2.01200 -2.26200
-H 4.21100 0.52200 -0.39300
-H 5.69300 1.46600 -0.37900
-H 4.79700 2.82800 1.55800
-H 3.31600 1.85700 1.52800
-N 4.84900 0.85100 3.61700
-C 5.42000 -0.25000 4.40400
-C 3.81700 1.66900 4.17300
-C 2.47200 1.04400 4.47000
-O 1.90400 1.24600 5.53800
-C 4.02800 2.99100 4.42700
-C 5.28600 3.80000 4.22700
-H 5.14500 -0.10800 5.45900
-H 6.51900 -0.26200 4.33500
-H 5.02800 -1.22300 4.07000
-H 3.22700 3.61100 4.83900
-H 6.13000 3.22000 3.83300
-H 5.60400 4.23900 5.18800
-H 5.09200 4.62800 3.52400
-H -0.57612 1.24208 4.68437
-H 4.55779 4.47989 -2.23727
-119
-final_systems_pdb/1ay3.pdb
-C -0.29700 0.49900 2.93300
-O -0.77800 1.34000 3.70000
-O -0.51200 0.34200 1.72700
-C 0.75100 -0.48800 3.57200
-N 2.02600 0.23200 3.42600
-C 0.66800 -1.91500 2.93200
-C 1.36000 -2.03300 1.56500
-C 1.18600 -3.08600 3.78800
-O 2.58100 -1.91300 1.45800
-H 0.55100 -0.58000 4.65200
-H 2.56200 0.06700 2.58400
-H -0.41700 -2.10900 2.80900
-H 0.64000 -3.12500 4.74500
-H 2.25900 -2.98800 4.01400
-H 1.02500 -4.04100 3.26300
-N 0.54100 -2.33100 0.48900
-C 1.03100 -2.46700 -0.88600
-C 0.15300 -1.48600 -1.70500
-O -0.53200 -1.87700 -2.64900
-C 0.98200 -3.91300 -1.40900
-C 1.93300 -4.89100 -0.68900
-C 1.88000 -6.33400 -1.23900
-N 2.31900 -6.47100 -2.65100
-C 2.25000 -7.64300 -3.41100
-N 1.74800 -8.85500 -2.85600
-N 2.68900 -7.62300 -4.76200
-H -0.45800 -2.38400 0.57900
-H 2.06800 -2.09700 -0.92900
-H -0.05600 -4.28100 -1.33200
-H 1.23700 -3.88100 -2.48400
-H 2.96900 -4.51400 -0.75900
-H 1.68700 -4.91000 0.38800
-H 2.51800 -6.98000 -0.61100
-H 0.85000 -6.71700 -1.14000
-H 2.69100 -5.70300 -3.17500
-H 1.42700 -8.90800 -1.90000
-H 1.69400 -9.70500 -3.39900
-H 3.04900 -6.78200 -5.19100
-H 2.65400 -8.44800 -5.34400
-N 0.22800 -0.15700 -1.31500
-C 0.20600 2.28100 -1.81900
-C 1.70700 2.19100 -2.12800
-O 2.09800 1.70100 -3.18800
-C -0.47200 0.91400 -2.03700
-C -0.37200 3.41500 -2.69100
-C -5.32400 1.42100 -2.81600
-C -4.41000 1.00500 -1.91100
-C -3.01300 0.87700 -2.43400
-C -1.93300 0.99800 -1.63300
-C -6.13300 4.17600 -2.40000
-C -6.88300 3.23200 -3.36000
-C -6.78200 1.80400 -2.77300
-C -6.96000 8.35800 -3.19900
-C -5.77400 7.77300 -3.65800
-C -5.51300 6.42800 -3.39800
-C -6.41600 5.63700 -2.68100
-C -7.59600 6.23600 -2.22700
-C -7.87200 7.57900 -2.47900
-O -6.32700 3.43300 -4.67500
-C -7.11900 2.94000 -5.74300
-C -7.59000 1.59100 -1.45600
-C -4.80400 0.78100 -0.46300
-H 0.76500 0.11000 -0.50500
-H 0.06700 2.57700 -0.76100
-H -0.39900 0.67500 -3.10900
-H -1.43200 3.59000 -2.44700
-H 0.17300 4.35600 -2.51400
-H -0.30300 3.17200 -3.76300
-H -4.99700 1.78800 -3.79000
-H -2.81700 0.71100 -3.49900
-H -2.07100 1.20000 -0.56700
-H -5.07600 3.92700 -2.53900
-H -6.33800 3.93600 -1.34000
-H -7.92500 3.50300 -3.44700
-H -7.23900 1.06100 -3.42200
-H -7.17000 9.40500 -3.40000
-H -5.05700 8.36700 -4.21900
-H -4.58800 5.98600 -3.76300
-H -8.31500 5.64100 -1.66700
-H -8.79700 8.02100 -2.11500
-H -8.11000 3.42300 -5.78500
-H -6.57400 3.17900 -6.66700
-H -7.25900 1.84700 -5.69200
-H -7.62000 0.52200 -1.17300
-H -8.64000 1.89000 -1.61000
-H -7.22400 2.13800 -0.57400
-H -3.97800 0.38500 0.14300
-H -5.63500 0.06900 -0.39400
-H -5.11900 1.73600 -0.01500
-N 2.56300 2.67800 -1.15300
-C 4.02700 2.55300 -1.24000
-C 4.49200 4.05000 -1.26800
-O 4.85500 4.54300 -0.19700
-C 4.63400 1.60700 -0.18300
-C 4.40900 1.86900 1.32000
-C 5.14800 0.83900 2.22900
-O 5.94100 0.05100 1.72300
-H 2.20200 3.09000 -0.30800
-H 4.25200 2.12200 -2.23100
-H 4.26100 0.58800 -0.39500
-H 5.71900 1.56700 -0.35400
-H 4.78700 2.86400 1.60700
-H 3.32900 1.86500 1.55100
-N 4.88700 0.85100 3.62400
-C 5.47400 -0.25300 4.39300
-C 3.86300 1.66400 4.19900
-C 2.50600 1.05100 4.46800
-O 1.90800 1.27700 5.51600
-C 4.09600 2.97300 4.49800
-C 5.36800 3.76700 4.33300
-H 5.18900 -0.13700 5.44900
-H 6.57300 -0.24400 4.33200
-H 5.10300 -1.22700 4.03800
-H 3.30400 3.59400 4.92800
-H 6.20000 3.19100 3.90800
-H 5.69800 4.15200 5.31200
-H 5.18900 4.63200 3.67200
-H -0.52662 1.34896 4.60261
-H 4.49431 4.59798 -2.14249
-119
-final_systems_pdb/1ay3.pdb
-C -0.47500 0.31300 2.97800
-O -0.80600 0.04800 1.81900
-O -0.92700 1.18400 3.73100
-C 0.69500 -0.55100 3.57700
-N 1.89100 0.28300 3.36000
-C 0.74900 -2.00100 2.98000
-C 1.45100 -2.07400 1.61400
-C 1.38300 -3.06500 3.89700
-O 2.67200 -1.93900 1.52400
-H 0.55000 -0.63100 4.66500
-H 2.40200 0.14600 2.49600
-H -0.30900 -2.31300 2.86500
-H 0.84000 -3.10500 4.85500
-H 2.43900 -2.84300 4.11500
-H 1.32600 -4.06200 3.43400
-N 0.64600 -2.32900 0.51600
-C 1.14700 -2.37300 -0.85800
-C 0.20900 -1.40400 -1.62800
-O -0.47100 -1.79400 -2.57600
-C 1.18100 -3.78600 -1.47400
-C 2.21200 -4.77000 -0.87700
-C 1.81500 -5.51400 0.42000
-N 0.69800 -6.48200 0.25900
-C -0.61300 -6.34000 0.73100
-N -1.02300 -5.19300 1.46900
-N -1.55900 -7.36600 0.46700
-H -0.35200 -2.41700 0.58900
-H 2.15900 -1.93800 -0.87800
-H 0.16300 -4.20900 -1.42900
-H 1.42600 -3.65200 -2.54300
-H 2.43900 -5.53700 -1.64000
-H 3.16400 -4.23200 -0.71600
-H 2.69400 -6.08900 0.75900
-H 1.60300 -4.80200 1.23200
-H 0.81700 -7.34300 -0.23800
-H -0.38400 -4.44000 1.68000
-H -1.96900 -5.09100 1.80800
-H -1.31000 -8.19600 -0.05300
-H -2.51400 -7.30400 0.78900
-N 0.22300 -0.08700 -1.19000
-C 0.23000 2.33800 -1.78500
-C 1.71700 2.18200 -2.13400
-O 2.06200 1.60600 -3.16700
-C -0.49700 0.98000 -1.89900
-C -0.34200 3.43300 -2.70800
-C -5.43300 0.60700 -2.28100
-C -4.42500 1.07600 -1.51100
-C -3.05700 0.93900 -2.11200
-C -1.92300 1.11700 -1.40100
-C -7.36700 2.72000 -3.39300
-C -7.48000 1.19000 -3.51600
-C -6.94000 0.56600 -2.19400
-C -8.65800 4.83200 -6.95700
-C -7.29500 4.69000 -6.67400
-C -6.88800 4.01200 -5.52500
-C -7.81700 3.46100 -4.63800
-C -9.17700 3.61100 -4.93200
-C -9.60000 4.28700 -6.07700
-O -6.88300 0.76400 -4.75700
-C -7.30500 -0.51400 -5.20400
-C -7.64100 1.08000 -0.90000
-C -4.72600 1.76700 -0.19700
-H 0.75900 0.17800 -0.38000
-H 0.13500 2.69800 -0.74300
-H -0.50300 0.70200 -2.96400
-H -1.39200 3.64600 -2.45300
-H 0.22900 4.37000 -2.59900
-H -0.30000 3.12600 -3.76500
-H -5.22600 0.31500 -3.30800
-H -2.92400 0.66300 -3.16300
-H -1.98100 1.37500 -0.34100
-H -7.99700 3.00800 -2.54300
-H -6.33700 3.00200 -3.09800
-H -8.52600 0.91300 -3.58900
-H -7.18700 -0.49600 -2.10700
-H -8.98200 5.35900 -7.85000
-H -6.55300 5.10900 -7.34900
-H -5.82500 3.90700 -5.31900
-H -9.91900 3.19200 -4.25700
-H -10.66200 4.38900 -6.28500
-H -8.38700 -0.54400 -5.41700
-H -6.75900 -0.71200 -6.13700
-H -7.06400 -1.31100 -4.48000
-H -7.32300 0.49000 -0.02000
-H -8.73000 0.93000 -0.99000
-H -7.47600 2.13700 -0.64700
-H -3.83200 2.18600 0.28300
-H -5.20400 1.07200 0.50400
-H -5.40700 2.61200 -0.37900
-N 2.61500 2.70900 -1.22000
-C 4.06700 2.49200 -1.31000
-C 4.62600 3.95500 -1.36700
-O 5.02900 4.44200 -0.30800
-C 4.61500 1.52900 -0.23700
-C 4.40300 1.83400 1.25900
-C 5.09000 0.79300 2.19300
-O 5.87100 -0.02300 1.71500
-H 2.29000 3.19200 -0.39800
-H 4.25900 2.03100 -2.29600
-H 4.18500 0.52900 -0.43000
-H 5.69600 1.42300 -0.40500
-H 4.83700 2.81100 1.52600
-H 3.32500 1.88900 1.48900
-N 4.79600 0.82900 3.58200
-C 5.32300 -0.29300 4.36900
-C 3.76700 1.66200 4.11800
-C 2.42000 1.04600 4.41900
-O 1.87700 1.22300 5.50500
-C 3.98000 2.98700 4.35400
-C 5.24300 3.78900 4.16000
-H 5.03100 -0.15300 5.42000
-H 6.42200 -0.33300 4.32200
-H 4.91200 -1.25300 4.01900
-H 3.17800 3.61500 4.75000
-H 6.09300 3.19900 3.79400
-H 5.54500 4.24800 5.11600
-H 5.06500 4.60200 3.43600
-H -0.58207 1.27971 4.59693
-H 4.65555 4.48692 -2.25086
-119
-final_systems_pdb/1ay3.pdb
-C -0.40700 0.36900 3.01200
-O -0.68400 0.17700 1.82500
-O -0.88500 1.20100 3.79100
-C 0.72500 -0.54600 3.61100
-N 1.94700 0.25200 3.41200
-C 0.72600 -1.98200 2.97600
-C 1.43200 -2.04900 1.61300
-C 1.31200 -3.11100 3.84500
-O 2.65600 -1.93200 1.52600
-H 0.57200 -0.64300 4.69700
-H 2.46600 0.10000 2.55600
-H -0.34300 -2.24500 2.84700
-H 0.76100 -3.17900 4.79700
-H 2.37400 -2.94100 4.07900
-H 1.21900 -4.07800 3.32600
-N 0.62600 -2.28900 0.51500
-C 1.13900 -2.36400 -0.85400
-C 0.21200 -1.42000 -1.66100
-O -0.45400 -1.83400 -2.60900
-C 1.18100 -3.80200 -1.39900
-C 2.18600 -4.72300 -0.68000
-C 2.21000 -6.15200 -1.24500
-N 3.18400 -7.06300 -0.59100
-C 2.99900 -7.71600 0.63300
-N 1.80100 -7.55200 1.38800
-N 4.02600 -8.56000 1.13400
-H -0.37400 -2.36100 0.58800
-H 2.15200 -1.93000 -0.87700
-H 0.16600 -4.22900 -1.33000
-H 1.44300 -3.74900 -2.47100
-H 3.19600 -4.28400 -0.75800
-H 1.94500 -4.76100 0.39700
-H 1.20000 -6.59400 -1.19000
-H 2.46300 -6.10800 -2.31800
-H 4.07300 -7.27700 -1.00000
-H 1.04800 -6.96100 1.06600
-H 1.66200 -8.02100 2.27100
-H 4.88900 -8.70400 0.62900
-H 3.92900 -9.04900 2.01200
-N 0.22300 -0.09300 -1.25400
-C 0.20300 2.32800 -1.83600
-C 1.69800 2.20100 -2.16400
-O 2.06400 1.68900 -3.22300
-C -0.49300 0.95900 -1.98700
-C -0.37500 3.43100 -2.74600
-C -5.38000 1.23900 -2.67700
-C -4.43100 1.01200 -1.74100
-C -3.04200 0.88600 -2.30200
-C -1.93900 1.06200 -1.54200
-C -7.72600 2.04800 -0.64200
-C -7.73100 0.94100 -1.72100
-C -6.85600 1.43700 -2.90400
-C -10.35000 1.22900 2.71500
-C -10.77600 2.04900 1.66500
-C -9.92300 2.30700 0.59200
-C -8.63700 1.76000 0.53500
-C -8.22500 0.94500 1.59300
-C -9.06600 0.67700 2.67300
-O -9.07100 0.63800 -2.13600
-C -9.52200 -0.66700 -1.80800
-C -7.22900 0.79200 -4.27600
-C -4.69800 0.84400 -0.26100
-H 0.75700 0.19100 -0.44900
-H 0.08400 2.66800 -0.79000
-H -0.45400 0.68600 -3.05200
-H -1.42900 3.62800 -2.49300
-H 0.18400 4.37200 -2.61600
-H -0.32500 3.14400 -3.80700
-H -5.05000 1.29900 -3.67800
-H -2.87000 0.66300 -3.36000
-H -2.04800 1.31500 -0.48300
-H -8.00500 2.97500 -1.16000
-H -6.70200 2.25300 -0.30800
-H -7.19200 0.03500 -1.42300
-H -6.93300 2.53000 -2.99100
-H -11.01000 1.02300 3.55400
-H -11.77100 2.48600 1.68400
-H -10.26900 2.94600 -0.21800
-H -7.23000 0.50600 1.57900
-H -8.72200 0.03800 3.48300
-H -9.50900 -0.85200 -0.72000
-H -10.55900 -0.73600 -2.16400
-H -8.92400 -1.44900 -2.30600
-H -6.61700 1.19400 -5.10000
-H -8.27900 0.98500 -4.54900
-H -7.08800 -0.30000 -4.24700
-H -3.90800 0.24200 0.21000
-H -5.64100 0.32200 -0.07400
-H -4.72600 1.82600 0.23300
-N 2.57600 2.67600 -1.20300
-C 4.03400 2.48700 -1.29000
-C 4.56500 3.96000 -1.34600
-O 4.96600 4.45100 -0.28800
-C 4.60200 1.53300 -0.21900
-C 4.39000 1.82900 1.28000
-C 5.10000 0.79700 2.20800
-O 5.87900 -0.01500 1.71900
-H 2.23300 3.11100 -0.36300
-H 4.23700 2.02900 -2.27400
-H 4.19000 0.52600 -0.41300
-H 5.68500 1.44700 -0.39000
-H 4.80300 2.81500 1.54900
-H 3.31200 1.86100 1.51300
-N 4.83000 0.83400 3.60100
-C 5.38000 -0.28100 4.38300
-C 3.80500 1.66100 4.15400
-C 2.45800 1.04500 4.45700
-O 1.89900 1.24500 5.53000
-C 4.02500 2.98300 4.40200
-C 5.28800 3.78400 4.20100
-H 5.09500 -0.14500 5.43700
-H 6.47900 -0.30600 4.32600
-H 4.98000 -1.24600 4.03700
-H 3.22800 3.61000 4.81300
-H 6.12700 3.19900 3.80300
-H 5.61300 4.21800 5.16200
-H 5.09800 4.61500 3.50100
-H -0.58224 1.24151 4.67681
-H 4.57862 4.49521 -2.22826
-121
-final_systems_pdb/1ay3.pdb
-C -0.39100 0.38300 3.00300
-O -0.66100 0.19800 1.81200
-O -0.87000 1.21500 3.78200
-C 0.72900 -0.54400 3.60500
-N 1.95900 0.24300 3.41400
-C 0.71700 -1.97700 2.96800
-C 1.42500 -2.05200 1.60700
-C 1.28700 -3.11300 3.83800
-O 2.64900 -1.93800 1.52100
-H 0.57000 -0.64200 4.69000
-H 2.47800 0.09400 2.55800
-H -0.35500 -2.22900 2.83600
-H 0.73000 -3.17800 4.78600
-H 2.35000 -2.95300 4.07800
-H 1.18900 -4.07800 3.31500
-N 0.61900 -2.29300 0.50800
-C 1.13000 -2.36800 -0.86200
-C 0.20500 -1.42200 -1.66900
-O -0.45300 -1.83300 -2.62300
-C 1.16800 -3.80700 -1.40600
-C 2.18300 -4.72300 -0.69200
-C 2.20800 -6.17600 -1.22100
-N 0.94200 -6.93600 -1.05400
-C 0.47100 -7.49100 0.14100
-N 1.21400 -7.38500 1.35200
-N -0.77300 -8.17600 0.14600
-H -0.38100 -2.36500 0.58500
-H 2.14400 -1.93700 -0.88600
-H 0.15100 -4.23000 -1.33200
-H 1.42400 -3.75800 -2.48000
-H 3.18900 -4.28000 -0.80000
-H 1.97600 -4.73800 0.39300
-H 2.45100 -6.15800 -2.29700
-H 3.03000 -6.73100 -0.73600
-H 0.31100 -7.09500 -1.81500
-H 2.10200 -6.90700 1.39000
-H 0.87700 -7.78400 2.21700
-H -1.32900 -8.27300 -0.69100
-H -1.14700 -8.59000 0.98800
-N 0.21000 -0.09700 -1.25600
-C 0.20400 2.32500 -1.83700
-C 1.69900 2.19100 -2.16100
-O 2.06500 1.67300 -3.21700
-C -0.50100 0.96000 -1.98900
-C -0.36600 3.43300 -2.74700
-C -5.36300 1.49100 -2.65400
-C -4.43100 1.11900 -1.74800
-C -3.05300 0.93500 -2.30400
-C -1.94700 1.07800 -1.54300
-C -6.08200 4.28900 -2.40200
-C -6.88700 3.30600 -3.27600
-C -6.80900 1.91700 -2.59400
-C -6.71900 8.43000 -3.52400
-C -7.67800 7.74500 -2.76900
-C -7.46400 6.41400 -2.41100
-C -6.30200 5.73600 -2.79400
-C -5.35200 6.43300 -3.54600
-C -5.55000 7.76500 -3.91100
-O -6.36400 3.39900 -4.61700
-C -7.19800 2.84900 -5.62300
-C -7.57900 1.82100 -1.24200
-C -4.78600 1.00900 -0.27700
-H 0.74100 0.18700 -0.44800
-H 0.08600 2.66600 -0.79100
-H -0.46500 0.68700 -3.05400
-H -1.42000 3.63500 -2.49800
-H 0.19800 4.37000 -2.61300
-H -0.31400 3.14700 -3.80900
-H -5.05800 1.77800 -3.66100
-H -2.89200 0.71700 -3.36400
-H -2.05000 1.32900 -0.48400
-H -5.03800 3.98600 -2.53400
-H -6.27900 4.13900 -1.32400
-H -7.92300 3.60200 -3.35200
-H -7.30600 1.14300 -3.17400
-H -6.88000 9.46700 -3.80600
-H -8.59000 8.25100 -2.46100
-H -8.21800 5.89400 -1.82500
-H -4.43800 5.92900 -3.85500
-H -4.79700 8.28500 -4.49600
-H -8.17500 3.35700 -5.68000
-H -6.67100 2.99700 -6.57600
-H -7.36800 1.76800 -5.48300
-H -7.62500 0.77600 -0.88300
-H -8.62600 2.13600 -1.38500
-H -7.17200 2.41900 -0.41300
-H -3.95200 0.63500 0.33200
-H -5.63300 0.32700 -0.13300
-H -5.06300 2.00100 0.11100
-N 2.57700 2.66700 -1.20000
-C 4.03500 2.48300 -1.28700
-C 4.56000 3.95800 -1.34900
-O 4.50600 4.47200 -2.47500
-C 4.61000 1.53700 -0.21200
-C 4.39500 1.83500 1.28500
-C 5.11300 0.81200 2.21700
-O 5.90300 0.00800 1.73100
-H 2.23400 3.10700 -0.36200
-H 4.23900 2.02100 -2.27000
-H 4.20600 0.52600 -0.40400
-H 5.69300 1.46000 -0.38300
-H 4.80000 2.82400 1.55300
-H 3.31600 1.86000 1.51800
-N 4.84000 0.84900 3.60900
-C 5.40400 -0.25400 4.39800
-C 3.80700 1.66700 4.16000
-C 2.46300 1.04100 4.45900
-O 1.90000 1.23900 5.53100
-C 4.01600 2.99000 4.41100
-C 5.27300 3.80000 4.21500
-H 5.13000 -0.10900 5.45200
-H 6.50300 -0.27300 4.33000
-H 5.00800 -1.22600 4.06500
-H 3.21300 3.61000 4.82100
-H 6.12000 3.22000 3.82800
-H 5.58600 4.24300 5.17600
-H 5.08300 4.62600 3.50900
-H -0.57375 1.25007 4.67024
-H 3.97116 4.55151 -0.68124
-H 5.59413 3.92662 -1.07605
-H 3.58138 4.52084 -2.76413
-121
-final_systems_pdb/1ay3.pdb
-C -0.44400 0.31900 3.02000
-O -0.92300 1.14900 3.80000
-O -0.74700 0.10300 1.84300
-C 0.72200 -0.56200 3.60300
-N 1.92600 0.26100 3.38800
-C 0.74900 -2.00000 2.98400
-C 1.41700 -2.07100 1.60300
-C 1.38000 -3.10100 3.85700
-O 2.63900 -1.97200 1.48200
-H 0.58300 -0.65700 4.69100
-H 2.42800 0.13500 2.51800
-H -0.31600 -2.29000 2.88700
-H 0.84900 -3.17100 4.81900
-H 2.44200 -2.90000 4.06800
-H 1.30500 -4.07700 3.35100
-N 0.57500 -2.30600 0.53100
-C 1.03200 -2.45900 -0.85200
-C 0.16700 -1.44800 -1.64600
-O -0.57500 -1.82200 -2.55200
-C 0.90300 -3.90200 -1.37200
-C 1.80700 -4.93000 -0.66300
-C 1.62200 -6.37700 -1.17300
-N 1.96500 -6.57700 -2.60500
-C 1.83500 -7.78000 -3.30600
-N 1.35800 -8.96000 -2.66700
-N 2.18400 -7.82600 -4.68200
-H -0.42400 -2.31900 0.63900
-H 2.08200 -2.13200 -0.91600
-H -0.15100 -4.21600 -1.28300
-H 1.14600 -3.88700 -2.45000
-H 2.86400 -4.63300 -0.78100
-H 1.60400 -4.90900 0.42300
-H 2.24600 -7.05400 -0.56400
-H 0.57400 -6.68000 -1.00800
-H 2.30600 -5.83600 -3.18500
-H 1.09800 -8.96800 -1.69100
-H 1.26200 -9.83200 -3.16800
-H 2.52400 -7.01000 -5.17200
-H 2.10500 -8.67600 -5.22200
-N 0.31200 -0.11600 -1.27700
-C 0.22100 2.33800 -1.81300
-C 1.71500 2.24100 -2.15100
-O 2.07600 1.72600 -3.21100
-C -0.44500 0.95100 -1.94500
-C -0.39400 3.41500 -2.73000
-C -4.76900 -0.75700 -1.25600
-C -4.22700 0.48200 -1.21000
-C -2.99200 0.64800 -2.02900
-C -1.85600 0.99800 -1.39700
-C -3.96200 -1.97900 1.29800
-C -5.15800 -2.51400 0.46600
-C -5.83900 -1.37000 -0.37200
-C -1.74800 -5.16600 3.24600
-C -2.52700 -4.28300 4.00300
-C -3.23700 -3.26100 3.37100
-C -3.19600 -3.09600 1.98400
-C -2.40700 -3.98300 1.24200
-C -1.69100 -5.00900 1.85700
-O -6.08500 -3.32700 1.20000
-C -6.80200 -2.70500 2.25400
-C -7.04400 -1.79700 -1.24800
-C -4.71800 1.53400 -0.22800
-H 0.87000 0.13700 -0.47700
-H 0.09000 2.67900 -0.77100
-H -0.46900 0.69400 -3.01500
-H -1.45700 3.56700 -2.48700
-H 0.12500 4.37800 -2.60200
-H -0.32300 3.12400 -3.79000
-H -4.33700 -1.49800 -1.93500
-H -2.90900 0.33300 -3.07000
-H -1.91200 1.25800 -0.33500
-H -4.31800 -1.23200 2.02300
-H -3.26500 -1.42900 0.64200
-H -4.74300 -3.23300 -0.25900
-H -6.21900 -0.62700 0.34400
-H -1.19200 -5.96200 3.73300
-H -2.57800 -4.39100 5.08300
-H -3.83300 -2.58000 3.97400
-H -2.35000 -3.87100 0.16100
-H -1.08600 -5.68500 1.25800
-H -7.45500 -1.88900 1.90100
-H -7.43500 -3.49100 2.69100
-H -6.14300 -2.31200 3.04500
-H -7.44100 -0.93400 -1.81000
-H -7.87400 -2.19300 -0.64000
-H -6.76700 -2.57300 -1.97700
-H -4.12000 2.45800 -0.29500
-H -4.64400 1.16500 0.80500
-H -5.76600 1.79800 -0.42700
-N 2.60200 2.73200 -1.20500
-C 4.05600 2.52100 -1.29600
-C 4.60600 3.98700 -1.35200
-O 4.56500 4.50400 -2.47600
-C 4.61000 1.55700 -0.22500
-C 4.40600 1.85700 1.27400
-C 5.10800 0.82100 2.20200
-O 5.89300 0.01300 1.71500
-H 2.27600 3.18900 -0.36900
-H 4.25100 2.06000 -2.28000
-H 4.18000 0.55700 -0.41800
-H 5.69000 1.45100 -0.39900
-H 4.83300 2.83800 1.54200
-H 3.32800 1.90200 1.50900
-N 4.82500 0.85000 3.59300
-C 5.37800 -0.26300 4.37600
-C 3.78700 1.66300 4.14100
-C 2.45100 1.02600 4.44800
-O 1.91300 1.19000 5.53800
-C 3.98200 2.98800 4.38900
-C 5.22900 3.81200 4.19000
-H 5.15000 -0.09200 5.43800
-H 6.47100 -0.32500 4.26900
-H 4.93200 -1.22300 4.07300
-H 3.17200 3.59900 4.79800
-H 6.08100 3.24000 3.80100
-H 5.54000 4.25900 5.14900
-H 5.02800 4.63500 3.48400
-H -0.59826 1.20987 4.67682
-H 4.02463 4.58870 -0.68501
-H 5.63833 3.93769 -1.07495
-H 3.64246 4.56890 -2.76859
-119
-final_systems_pdb/1ay3.pdb
-C -0.46800 0.33400 3.01300
-O -0.78400 0.09200 1.84500
-O -0.93400 1.18600 3.77800
-C 0.69900 -0.53800 3.60800
-N 1.90500 0.27800 3.37700
-C 0.72900 -1.98900 3.01700
-C 1.42100 -2.08000 1.64900
-C 1.34400 -3.07000 3.92400
-O 2.64800 -2.01300 1.55400
-H 0.56100 -0.61300 4.69800
-H 2.41200 0.12600 2.51300
-H -0.33400 -2.28000 2.90400
-H 0.78700 -3.12600 4.87400
-H 2.39800 -2.85800 4.16100
-H 1.28900 -4.05600 3.43600
-N 0.59700 -2.28700 0.55800
-C 1.09100 -2.43400 -0.81000
-C 0.21500 -1.45200 -1.62700
-O -0.51500 -1.85100 -2.53300
-C 1.01700 -3.88400 -1.32000
-C 1.92800 -4.87700 -0.57000
-C 1.84900 -6.32400 -1.10500
-N 2.30900 -6.48600 -2.50700
-C 2.29100 -7.68100 -3.23300
-N 1.81700 -8.89200 -2.65000
-N 2.75400 -7.68800 -4.57500
-H -0.40400 -2.29400 0.63900
-H 2.13200 -2.07600 -0.85400
-H -0.03200 -4.22300 -1.25300
-H 1.28700 -3.87100 -2.39100
-H 2.97400 -4.52700 -0.62100
-H 1.65800 -4.87900 0.50100
-H 2.45600 -6.97900 -0.45700
-H 0.80600 -6.67800 -1.02300
-H 2.66500 -5.72200 -3.04700
-H 1.47900 -8.92700 -1.69900
-H 1.80100 -9.75900 -3.16800
-H 3.09700 -6.84900 -5.02300
-H 2.75700 -8.53100 -5.13200
-N 0.33600 -0.11300 -1.27600
-C 0.21800 2.33300 -1.82400
-C 1.71500 2.25900 -2.15400
-O 2.09000 1.75200 -3.21200
-C -0.42600 0.93800 -1.96500
-C -0.40600 3.40800 -2.73600
-C -4.70200 -0.83700 -1.33900
-C -4.21300 0.42500 -1.30600
-C -2.96900 0.61900 -2.10300
-C -1.84700 0.96800 -1.44300
-C -3.82000 -2.06200 1.15900
-C -5.05700 -2.60200 0.39200
-C -5.75500 -1.47700 -0.45600
-C -1.73500 -5.14000 3.40000
-C -2.48200 -4.16400 4.06900
-C -3.15300 -3.17900 3.34300
-C -3.10500 -3.14500 1.94700
-C -2.34800 -4.12400 1.29200
-C -1.67000 -5.11300 2.00200
-O -5.97100 -3.37100 1.18900
-C -6.67000 -2.68600 2.21600
-C -6.96000 -1.92600 -1.32300
-C -4.76800 1.48200 -0.36200
-H 0.88700 0.16000 -0.47800
-H 0.07700 2.66600 -0.78100
-H -0.42800 0.67500 -3.03300
-H -1.47000 3.55200 -2.48900
-H 0.10700 4.37400 -2.60300
-H -0.33600 3.12300 -3.79700
-H -4.23100 -1.56700 -2.00400
-H -2.86400 0.31700 -3.14500
-H -1.92400 1.21700 -0.38000
-H -3.09900 -1.63500 0.43900
-H -4.11200 -1.22100 1.80700
-H -4.67400 -3.35500 -0.31600
-H -6.14600 -0.73900 0.25900
-H -1.20800 -5.90800 3.96000
-H -2.53600 -4.16900 5.15400
-H -3.72200 -2.42300 3.87900
-H -2.28500 -4.11300 0.20600
-H -1.08800 -5.86200 1.47000
-H -7.39100 -1.95300 1.81700
-H -7.22800 -3.45700 2.76600
-H -6.00100 -2.17200 2.92500
-H -7.38200 -1.06800 -1.87400
-H -7.77400 -2.34300 -0.70900
-H -6.67500 -2.69000 -2.06200
-H -4.20100 2.42600 -0.43700
-H -4.71100 1.14200 0.68100
-H -5.81800 1.70500 -0.59500
-N 2.58800 2.76400 -1.20200
-C 4.04500 2.57600 -1.28600
-C 4.57800 4.05000 -1.28300
-O 4.97400 4.50200 -0.20600
-C 4.59300 1.57900 -0.24400
-C 4.37500 1.83000 1.26000
-C 5.06400 0.75900 2.15900
-O 5.81200 -0.06700 1.64600
-H 2.25000 3.19700 -0.35900
-H 4.25700 2.15600 -2.28400
-H 4.16400 0.58600 -0.47500
-H 5.67400 1.47800 -0.40700
-H 4.80200 2.80100 1.56200
-H 3.29600 1.87300 1.48900
-N 4.81000 0.77800 3.55500
-C 5.34000 -0.36200 4.31400
-C 3.81100 1.62200 4.13100
-C 2.45100 1.03500 4.43300
-O 1.91200 1.22700 5.51700
-C 4.07100 2.92900 4.41400
-C 5.35700 3.69600 4.23100
-H 5.10600 -0.21300 5.37800
-H 6.43300 -0.43700 4.21200
-H 4.88200 -1.30700 3.98400
-H 3.29500 3.56800 4.84600
-H 6.18200 3.09200 3.83300
-H 5.68500 4.11200 5.19800
-H 5.19700 4.53900 3.53700
-H -0.60007 1.26560 4.64985
-H 4.59675 4.61756 -2.14471
-119
-final_systems_pdb/1ay3.pdb
-C -0.47400 0.33400 2.99700
-O -0.93000 1.20300 3.75000
-O -0.79500 0.07600 1.83400
-C 0.68600 -0.53900 3.60300
-N 1.89000 0.28100 3.37900
-C 0.72600 -1.99000 3.00400
-C 1.44800 -2.06900 1.65000
-C 1.33200 -3.07500 3.91400
-O 2.67500 -1.96700 1.58200
-H 0.54200 -0.61400 4.69200
-H 2.39900 0.12900 2.51700
-H -0.33400 -2.28700 2.87200
-H 0.76800 -3.13400 4.85800
-H 2.38400 -2.86300 4.16000
-H 1.28100 -4.05900 3.42100
-N 0.65500 -2.29700 0.54000
-C 1.18500 -2.36000 -0.82200
-C 0.25400 -1.41200 -1.62100
-O -0.43300 -1.82400 -2.55400
-C 1.22000 -3.79400 -1.38300
-C 2.16100 -4.79200 -0.67100
-C 3.66500 -4.53100 -0.86400
-N 4.55300 -5.45600 -0.11500
-C 4.92700 -6.74200 -0.52200
-N 4.46200 -7.29600 -1.74900
-N 5.78800 -7.51000 0.30700
-H -0.34700 -2.34300 0.59800
-H 2.18900 -1.90900 -0.83200
-H 0.18900 -4.18900 -1.34000
-H 1.49500 -3.73500 -2.45100
-H 1.92800 -4.81400 0.40900
-H 1.92900 -5.80400 -1.04900
-H 3.91800 -4.57100 -1.93900
-H 3.91300 -3.50900 -0.53600
-H 4.96000 -5.20900 0.76500
-H 3.84900 -6.78200 -2.36500
-H 4.72900 -8.22400 -2.04700
-H 6.13900 -7.15200 1.18400
-H 6.08000 -8.44200 0.04900
-N 0.28700 -0.08200 -1.22400
-C 0.20500 2.34700 -1.81800
-C 1.69700 2.23500 -2.16100
-O 2.05300 1.71100 -3.21700
-C -0.46800 0.96300 -1.92800
-C -0.40600 3.41700 -2.74600
-C -5.11100 -0.38300 -1.70200
-C -4.32800 0.67400 -1.38200
-C -3.01500 0.72300 -2.09100
-C -1.89200 1.03300 -1.41400
-C -5.01100 -2.18400 0.60400
-C -6.19100 -2.23000 -0.40400
-C -6.42100 -0.83200 -1.08300
-C -4.23300 -6.02500 2.47200
-C -3.87400 -5.79900 1.13900
-C -4.13100 -4.56200 0.54800
-C -4.75000 -3.52800 1.26000
-C -5.09500 -3.76700 2.59400
-C -4.84500 -4.99800 3.19900
-O -7.39400 -2.82700 0.10300
-C -8.08000 -2.13600 1.13500
-C -7.53900 -0.77400 -2.15500
-C -4.73600 1.67700 -0.31100
-H 0.82600 0.20100 -0.42200
-H 0.08300 2.70500 -0.78100
-H -0.47400 0.68200 -2.99200
-H -1.46300 3.59200 -2.49000
-H 0.13100 4.37300 -2.64000
-H -0.35600 3.10800 -3.80200
-H -4.75500 -1.09400 -2.45200
-H -2.89300 0.40800 -3.13000
-H -1.97100 1.30900 -0.35900
-H -4.09100 -1.87600 0.07700
-H -5.18800 -1.39900 1.35500
-H -5.89400 -2.93700 -1.19500
-H -6.72000 -0.13900 -0.28400
-H -4.03600 -6.98600 2.93900
-H -3.39500 -6.58600 0.56300
-H -3.84500 -4.40000 -0.48900
-H -5.56700 -2.97800 3.17500
-H -5.12600 -5.16000 4.23700
-H -8.52200 -1.18800 0.78400
-H -8.89600 -2.80200 1.45200
-H -7.44400 -1.92400 2.00900
-H -7.63000 0.24600 -2.56700
-H -8.52500 -1.03900 -1.73900
-H -7.34000 -1.45700 -2.99600
-H -4.05700 2.54600 -0.28700
-H -4.71900 1.21000 0.68500
-H -5.75000 2.05900 -0.49400
-N 2.58700 2.72600 -1.21800
-C 4.04000 2.50800 -1.30900
-C 4.59900 3.97200 -1.34100
-O 4.99700 4.44400 -0.27300
-C 4.58300 1.52500 -0.25000
-C 4.37900 1.81000 1.25100
-C 5.06100 0.75000 2.16800
-O 5.81600 -0.08000 1.67000
-H 2.26100 3.17500 -0.37900
-H 4.23600 2.06200 -2.30000
-H 4.14300 0.53200 -0.45800
-H 5.66300 1.41100 -0.42100
-H 4.81900 2.78100 1.53000
-H 3.30200 1.86900 1.48500
-N 4.79500 0.78500 3.56200
-C 5.31600 -0.35000 4.33400
-C 3.79100 1.63300 4.12200
-C 2.43400 1.04300 4.43200
-O 1.89700 1.23500 5.51700
-C 4.03900 2.94900 4.37300
-C 5.31700 3.72400 4.16900
-H 5.04500 -0.21100 5.39100
-H 6.41400 -0.40900 4.26800
-H 4.88400 -1.30100 3.98600
-H 3.25600 3.59100 4.78900
-H 6.14700 3.11800 3.78200
-H 5.64500 4.16400 5.12500
-H 5.14700 4.54900 3.45700
-H -0.59291 1.29326 4.61959
-H 4.63261 4.51693 -2.21675
-119
-final_systems_pdb/1ay3.pdb
-C -0.53000 0.24900 3.00400
-O -0.97900 1.12700 3.75000
-O -0.89100 -0.04900 1.86200
-C 0.67400 -0.57800 3.58900
-N 1.84700 0.28400 3.34600
-C 0.75900 -2.03200 3.00200
-C 1.47500 -2.09000 1.64300
-C 1.40900 -3.08400 3.92000
-O 2.69900 -1.97100 1.56800
-H 0.54800 -0.65100 4.68100
-H 2.35600 0.14000 2.48200
-H -0.29000 -2.36800 2.87800
-H 0.85200 -3.15100 4.86800
-H 2.45400 -2.83200 4.15700
-H 1.39000 -4.07400 3.43900
-N 0.67700 -2.31600 0.53600
-C 1.19500 -2.33900 -0.83300
-C 0.24500 -1.38200 -1.59900
-O -0.44600 -1.78100 -2.53500
-C 1.24700 -3.75800 -1.42800
-C 2.21600 -4.75600 -0.75600
-C 3.71200 -4.46900 -0.97200
-N 4.62700 -5.40700 -0.27300
-C 5.02800 -6.66400 -0.74000
-N 4.56800 -7.17300 -1.98800
-N 5.91300 -7.44800 0.04700
-H -0.32300 -2.37500 0.60100
-H 2.19300 -1.87400 -0.84000
-H 0.22400 -4.17200 -1.38000
-H 1.50500 -3.66900 -2.49900
-H 2.00400 -4.80600 0.32700
-H 1.99200 -5.76300 -1.15300
-H 3.94200 -4.46800 -2.05200
-H 3.95400 -3.45500 -0.61300
-H 5.03400 -5.19200 0.61700
-H 3.93800 -6.64700 -2.57800
-H 4.85500 -8.08000 -2.33000
-H 6.26200 -7.12200 0.93800
-H 6.22600 -8.36000 -0.25400
-N 0.26400 -0.06200 -1.16900
-C 0.22200 2.36800 -1.77400
-C 1.70300 2.21800 -2.14800
-O 2.02600 1.65900 -3.19700
-C -0.48800 0.99900 -1.85400
-C -0.38300 3.44600 -2.69600
-C -5.14000 -0.23900 -1.41300
-C -4.32800 0.81600 -1.16700
-C -3.04500 0.82000 -1.92900
-C -1.89100 1.10900 -1.29500
-C -4.94700 -1.91600 0.97300
-C -6.18400 -1.99400 0.03400
-C -6.42000 -0.63400 -0.70600
-C -4.26500 -5.63700 3.09900
-C -4.94900 -4.58500 3.71900
-C -5.16500 -3.39200 3.03000
-C -4.71300 -3.21700 1.71900
-C -4.02700 -4.27500 1.11400
-C -3.80200 -5.47500 1.78800
-O -7.35600 -2.31200 0.80400
-C -8.09600 -3.43400 0.35300
-C -7.59900 -0.60500 -1.71200
-C -4.68100 1.85000 -0.10800
-H 0.80900 0.20700 -0.36600
-H 0.13400 2.73600 -0.73600
-H -0.53400 0.71300 -2.91600
-H -1.42800 3.65000 -2.41700
-H 0.18100 4.38800 -2.61200
-H -0.36500 3.12700 -3.75000
-H -4.83500 -0.98300 -2.15400
-H -2.97000 0.48900 -2.96600
-H -1.92900 1.39800 -0.24100
-H -4.03800 -1.67500 0.39600
-H -5.08400 -1.07800 1.67300
-H -5.98400 -2.77900 -0.71200
-H -6.66800 0.09000 0.08400
-H -4.09400 -6.56900 3.63100
-H -5.31300 -4.69800 4.73700
-H -5.69900 -2.58300 3.52400
-H -3.66300 -4.16200 0.09500
-H -3.26800 -6.28300 1.29600
-H -7.50700 -4.36500 0.40600
-H -8.96100 -3.52100 1.02500
-H -8.46100 -3.30400 -0.68000
-H -7.68800 0.39200 -2.17700
-H -8.56300 -0.81400 -1.22100
-H -7.46900 -1.34100 -2.52100
-H -3.97500 2.69700 -0.11000
-H -4.66200 1.39800 0.89500
-H -5.68600 2.25900 -0.28000
-N 2.62300 2.71800 -1.23800
-C 4.06700 2.45300 -1.34300
-C 4.67200 3.89600 -1.43300
-O 5.11500 4.38400 -0.39000
-C 4.59400 1.49000 -0.25900
-C 4.41600 1.83000 1.23400
-C 5.07700 0.78100 2.17600
-O 5.86200 -0.03700 1.70700
-H 2.32300 3.19900 -0.40600
-H 4.23300 1.96900 -2.32200
-H 4.12000 0.50500 -0.42600
-H 5.66700 1.33400 -0.44100
-H 4.89200 2.79400 1.48000
-H 3.34400 1.93200 1.47600
-N 4.76100 0.81200 3.56000
-C 5.26800 -0.31800 4.34900
-C 3.73500 1.65400 4.08900
-C 2.38700 1.04600 4.40100
-O 1.85300 1.22600 5.49000
-C 3.95600 2.97900 4.32200
-C 5.22200 3.77400 4.12500
-H 4.96000 -0.18300 5.39600
-H 6.36800 -0.36400 4.32000
-H 4.86000 -1.27300 3.98600
-H 3.15700 3.61100 4.71900
-H 6.06700 3.18000 3.75500
-H 5.53100 4.23000 5.08100
-H 5.04600 4.58900 3.40300
-H -0.61059 1.25080 4.60259
-H 4.69863 4.41475 -2.32475
-121
-final_systems_pdb/1ay3.pdb
-C -0.39700 0.36800 3.00700
-O -0.87700 1.19400 3.79200
-O -0.67200 0.18400 1.81800
-C 0.73500 -0.55100 3.60000
-N 1.95800 0.24800 3.40800
-C 0.73100 -1.98300 2.95800
-C 1.42100 -2.04900 1.58700
-C 1.32600 -3.11400 3.81700
-O 2.64200 -1.91400 1.48400
-H 0.58200 -0.65600 4.68500
-H 2.47300 0.11000 2.54800
-H -0.34000 -2.24600 2.84100
-H 0.78600 -3.18600 4.77500
-H 2.39100 -2.94500 4.04000
-H 1.22800 -4.08000 3.29600
-N 0.60400 -2.31100 0.50200
-C 1.09800 -2.38800 -0.87500
-C 0.17900 -1.42500 -1.67000
-O -0.49000 -1.82300 -2.62200
-C 1.11000 -3.82200 -1.43300
-C 2.10500 -4.77000 -0.73400
-C 2.16800 -6.19200 -1.33600
-N 0.92800 -6.99700 -1.17700
-C -0.06100 -7.20400 -2.14700
-N 0.04200 -6.63300 -3.44800
-N -1.19300 -8.00000 -1.82600
-H -0.39400 -2.38700 0.59000
-H 2.11800 -1.97100 -0.90800
-H 0.08500 -4.22700 -1.36300
-H 1.36600 -3.76100 -2.50500
-H 3.11200 -4.31600 -0.78000
-H 1.85900 -4.85100 0.34000
-H 2.45800 -6.13200 -2.40000
-H 2.98200 -6.74600 -0.83800
-H 0.70600 -7.46300 -0.31800
-H 0.83000 -6.06100 -3.71700
-H -0.67000 -6.78000 -4.15000
-H -1.30300 -8.42300 -0.91500
-H -1.92800 -8.17300 -2.49700
-N 0.20100 -0.10300 -1.25000
-C 0.21500 2.32200 -1.83000
-C 1.70900 2.17600 -2.15000
-O 2.07400 1.63600 -3.19600
-C -0.50200 0.96400 -1.97600
-C -0.34100 3.43100 -2.74700
-C -5.44900 0.66000 -2.48800
-C -4.43000 1.06800 -1.69800
-C -3.05300 0.92500 -2.27200
-C -1.94400 1.09300 -1.52200
-C -6.62800 2.71300 -4.19900
-C -7.46700 2.11600 -3.02500
-C -6.93800 0.82000 -2.31600
-C -8.27000 6.51000 -5.52500
-C -8.60100 5.32500 -6.19300
-C -8.06800 4.11000 -5.76300
-C -7.20400 4.04200 -4.66500
-C -6.88000 5.23400 -4.01000
-C -7.40400 6.45800 -4.42700
-O -8.85000 1.94100 -3.36500
-C -9.76900 2.79600 -2.70100
-C -7.50500 0.59000 -0.87200
-C -4.76100 1.87000 -0.46500
-H 0.73500 0.16900 -0.44000
-H 0.09500 2.66800 -0.78600
-H -0.47500 0.69000 -3.04100
-H -1.39500 3.63900 -2.50900
-H 0.22700 4.36500 -2.61200
-H -0.27900 3.14100 -3.80800
-H -5.23800 0.63600 -3.54900
-H -2.89300 0.65700 -3.32100
-H -2.04100 1.34100 -0.46100
-H -6.57700 2.02600 -5.06000
-H -5.58400 2.90100 -3.84600
-H -7.34200 2.89500 -2.26800
-H -7.32300 -0.12200 -2.72100
-H -8.68200 7.46000 -5.85500
-H -9.27300 5.35200 -7.04700
-H -8.33500 3.19700 -6.29100
-H -6.20900 5.20900 -3.15400
-H -7.13800 7.37000 -3.90000
-H -9.58600 3.86100 -2.92100
-H -10.76600 2.52600 -3.07700
-H -9.75400 2.65500 -1.60700
-H -7.04800 -0.30400 -0.40000
-H -8.58500 0.35800 -0.93100
-H -7.39600 1.42000 -0.16200
-H -3.91500 2.48900 -0.14500
-H -5.09200 1.20900 0.34200
-H -5.57500 2.56700 -0.72100
-N 2.58900 2.66900 -1.20000
-C 4.04700 2.48300 -1.28700
-C 4.57400 3.95700 -1.36000
-O 4.97300 4.46100 -0.30700
-C 4.62100 1.54400 -0.20700
-C 4.40700 1.85100 1.28900
-C 5.12500 0.83300 2.22500
-O 5.92600 0.03700 1.74400
-H 2.24700 3.12400 -0.37000
-H 4.25000 2.01600 -2.26700
-H 4.21700 0.53200 -0.39200
-H 5.70400 1.46600 -0.37900
-H 4.81100 2.84200 1.55100
-H 3.32800 1.87600 1.52100
-N 4.83900 0.86400 3.61500
-C 5.40300 -0.24000 4.40300
-C 3.79800 1.67500 4.16100
-C 2.46000 1.03900 4.45900
-O 1.89900 1.22500 5.53400
-C 3.99300 3.00100 4.40600
-C 5.24200 3.82300 4.20900
-H 5.10800 -0.10900 5.45400
-H 6.50300 -0.24500 4.35500
-H 5.02400 -1.21300 4.05400
-H 3.18300 3.61500 4.81100
-H 6.09800 3.24800 3.83300
-H 5.54400 4.28100 5.16600
-H 5.04700 4.63800 3.49100
-H -0.57529 1.22821 4.67844
-H -5.36132 -0.20050 -1.85812
-H -4.15156 0.37563 -0.93119
-H 4.58671 4.48211 -2.24832
-119
-final_systems_pdb/1ay3.pdb
-C -0.39600 0.38400 2.99000
-O -0.66200 0.20200 1.79800
-O -0.88600 1.20400 3.77400
-C 0.73800 -0.53100 3.58400
-N 1.95900 0.27300 3.40000
-C 0.74300 -1.95400 2.93000
-C 1.40500 -2.00200 1.54400
-C 1.37200 -3.09000 3.75900
-O 2.60900 -1.78200 1.40800
-H 0.58200 -0.64400 4.66800
-H 2.48100 0.13400 2.54400
-H -0.32700 -2.23000 2.83300
-H 0.86000 -3.18000 4.73000
-H 2.44100 -2.91200 3.95600
-H 1.27000 -4.05000 3.22800
-N 0.58500 -2.34900 0.48400
-C 1.05600 -2.43500 -0.90200
-C 0.14200 -1.45800 -1.68700
-O -0.53000 -1.83700 -2.64500
-C 1.04400 -3.87400 -1.45600
-C 1.96900 -4.89500 -0.75100
-C 3.47700 -4.67200 -0.96500
-N 4.36600 -5.65000 -0.28600
-C 4.77000 -5.59700 1.05300
-N 4.26000 -4.61100 1.94400
-N 5.71100 -6.54400 1.53700
-H -0.40700 -2.46400 0.59500
-H 2.07200 -2.01500 -0.95100
-H 0.00600 -4.24700 -1.40600
-H 1.31200 -3.82600 -2.52600
-H 1.74000 -4.91300 0.32900
-H 1.71500 -5.90200 -1.12900
-H 3.69400 -4.73400 -2.04600
-H 3.76800 -3.65300 -0.66000
-H 4.81100 -6.39800 -0.78100
-H 3.58400 -3.92400 1.64300
-H 4.54700 -4.57000 2.91100
-H 6.10100 -7.25700 0.93800
-H 6.02700 -6.53600 2.49600
-N 0.18200 -0.14100 -1.25200
-C 0.23400 2.29500 -1.78700
-C 1.72800 2.14500 -2.10700
-O 2.09600 1.56800 -3.13100
-C -0.50400 0.94900 -1.95700
-C -0.30700 3.42700 -2.68600
-C -5.44700 0.70400 -2.43400
-C -4.43300 1.11700 -1.64300
-C -3.06100 0.95500 -2.22300
-C -1.93900 1.09600 -1.48600
-C -6.94700 2.91400 -3.58200
-C -7.44700 1.44500 -3.64800
-C -6.95900 0.74000 -2.36300
-C -8.71600 5.66200 -6.44200
-C -9.52000 4.99400 -5.51300
-C -8.94600 4.11100 -4.60000
-C -7.56800 3.86200 -4.59300
-C -6.77500 4.55000 -5.51800
-C -7.33500 5.43600 -6.43800
-O -7.01600 0.66700 -4.77700
-C -7.36100 1.14500 -6.06000
-C -7.65100 1.18100 -1.03800
-C -4.74800 1.81500 -0.33900
-H 0.71400 0.10700 -0.43200
-H 0.11800 2.62400 -0.73700
-H -0.48800 0.69400 -3.02700
-H -1.36000 3.64200 -2.44700
-H 0.27000 4.35300 -2.53200
-H -0.24500 3.15500 -3.75100
-H -5.23800 0.45500 -3.47200
-H -2.91500 0.69800 -3.27700
-H -2.01400 1.33400 -0.42200
-H -5.86100 2.85100 -3.68600
-H -7.12500 3.31900 -2.56900
-H -8.52500 1.41000 -3.68600
-H -7.21300 -0.32000 -2.37700
-H -9.15700 6.35100 -7.15700
-H -10.59400 5.16500 -5.50100
-H -9.58500 3.60400 -3.87900
-H -5.70000 4.38600 -5.52700
-H -6.69700 5.95200 -7.15200
-H -6.68200 1.95500 -6.37100
-H -7.22500 0.29300 -6.73700
-H -8.40300 1.49100 -6.11400
-H -7.31900 0.55800 -0.18700
-H -8.73900 1.02500 -1.12200
-H -7.50100 2.23000 -0.74400
-H -3.85900 2.24000 0.14100
-H -5.23700 1.12100 0.35500
-H -5.42800 2.65500 -0.54600
-N 2.60500 2.68700 -1.18200
-C 4.06400 2.52100 -1.27000
-C 4.56900 4.00500 -1.31400
-O 4.95400 4.49700 -0.25000
-C 4.64300 1.57200 -0.20200
-C 4.41700 1.86100 1.29600
-C 5.12400 0.82900 2.22500
-O 5.91200 0.02400 1.74000
-H 2.26400 3.16300 -0.36300
-H 4.27600 2.07600 -2.25900
-H 4.24800 0.55900 -0.40300
-H 5.72700 1.50500 -0.36600
-H 4.82300 2.84800 1.57000
-H 3.33700 1.89100 1.52100
-N 4.84300 0.86000 3.61700
-C 5.39500 -0.25400 4.39900
-C 3.80900 1.67900 4.16600
-C 2.46300 1.05500 4.45600
-O 1.89800 1.24100 5.53000
-C 4.01800 3.00200 4.42100
-C 5.27700 3.81000 4.23500
-H 5.09800 -0.12800 5.45000
-H 6.49500 -0.26800 4.35300
-H 5.00800 -1.22100 4.04200
-H 3.21300 3.62100 4.82600
-H 6.12500 3.23000 3.85000
-H 5.58600 4.24900 5.19900
-H 5.09200 4.63900 3.53100
-H -0.59040 1.23717 4.66253
-H 4.57887 4.54557 -2.19304
-119
-final_systems_pdb/1ay3.pdb
-C -0.42600 0.38700 2.94200
-O -0.88000 1.26500 3.68400
-O -0.72800 0.13700 1.77200
-C 0.70400 -0.50900 3.57200
-N 1.93600 0.27300 3.36600
-C 0.71000 -1.96400 2.99900
-C 1.38000 -2.08300 1.62200
-C 1.32100 -3.04800 3.90600
-O 2.60500 -2.02900 1.50400
-H 0.53500 -0.57200 4.65800
-H 2.44600 0.13000 2.50200
-H -0.35900 -2.23900 2.90300
-H 0.77700 -3.09000 4.86400
-H 2.38100 -2.84900 4.12700
-H 1.24600 -4.03600 3.42500
-N 0.53400 -2.30900 0.55200
-C 0.99400 -2.51100 -0.82300
-C 0.15800 -1.49900 -1.64800
-O -0.59800 -1.87700 -2.54100
-C 0.83100 -3.96800 -1.29200
-C 1.69800 -4.99400 -0.53600
-C 1.45200 -6.43900 -1.00100
-N 2.26100 -7.46900 -0.30200
-C 3.56100 -7.85900 -0.64300
-N 4.26100 -7.24500 -1.72200
-N 4.19600 -8.89000 0.10000
-H -0.46500 -2.28600 0.65500
-H 2.05200 -2.21300 -0.89100
-H -0.23300 -4.24900 -1.20300
-H 1.08700 -4.00600 -2.36600
-H 2.76300 -4.73200 -0.66700
-H 1.49200 -4.93200 0.54800
-H 0.38800 -6.68500 -0.83600
-H 1.61300 -6.51600 -2.09000
-H 1.90500 -7.99100 0.47500
-H 3.84400 -6.50900 -2.27400
-H 5.19700 -7.52600 -1.97500
-H 3.73300 -9.35200 0.87000
-H 5.13100 -9.20400 -0.11900
-N 0.34400 -0.16200 -1.31600
-C 0.23600 2.29900 -1.79300
-C 1.73600 2.24700 -2.11400
-O 2.12600 1.73300 -3.16400
-C -0.40900 0.91000 -1.98200
-C -0.38100 3.40800 -2.66900
-C -4.75700 -0.77000 -1.33200
-C -4.20200 0.46400 -1.30100
-C -2.95900 0.60800 -2.10800
-C -1.82900 0.94500 -1.46000
-C -3.95200 -1.84600 1.27600
-C -5.18300 -2.41300 0.50700
-C -5.83200 -1.33300 -0.42500
-C -1.92500 -4.89100 3.61300
-C -1.85700 -4.91000 2.21500
-C -2.50900 -3.92600 1.47300
-C -3.24600 -2.91100 2.09600
-C -3.29700 -2.90100 3.49300
-C -2.64900 -3.87700 4.25000
-O -6.20500 -2.84600 1.41900
-C -6.33100 -4.24600 1.60000
-C -7.03700 -1.81500 -1.27400
-C -4.69100 1.52800 -0.33000
-H 0.91100 0.09300 -0.52400
-H 0.08700 2.59200 -0.73900
-H -0.40700 0.67600 -3.05800
-H -1.44800 3.54100 -2.43000
-H 0.12700 4.36900 -2.49000
-H -0.29600 3.16600 -3.73900
-H -4.33500 -1.52500 -2.00200
-H -2.87100 0.29400 -3.14800
-H -1.89800 1.20200 -0.39800
-H -4.28900 -1.01600 1.91300
-H -3.22100 -1.40700 0.57500
-H -4.83400 -3.25200 -0.11600
-H -6.21800 -0.55500 0.24900
-H -1.41800 -5.65400 4.19700
-H -1.29500 -5.69000 1.70800
-H -2.44600 -3.95100 0.38700
-H -3.85500 -2.11800 4.00200
-H -2.70500 -3.84800 5.33500
-H -5.43900 -4.69000 2.07300
-H -7.19200 -4.38900 2.26700
-H -6.52800 -4.77100 0.65000
-H -7.42700 -0.99400 -1.90100
-H -7.87300 -2.15600 -0.64200
-H -6.76500 -2.64600 -1.94400
-H -4.08400 2.44700 -0.39500
-H -4.63100 1.16400 0.70600
-H -5.73500 1.79800 -0.53900
-N 2.59600 2.78700 -1.17000
-C 4.05700 2.63900 -1.25400
-C 4.54400 4.12800 -1.20800
-O 4.92200 4.56000 -0.11700
-C 4.62200 1.63500 -0.22900
-C 4.40000 1.86600 1.27800
-C 5.09900 0.79400 2.16600
-O 5.86400 -0.01400 1.64800
-H 2.25300 3.22900 -0.33400
-H 4.28400 2.25000 -2.26100
-H 4.21200 0.63800 -0.47300
-H 5.70500 1.55600 -0.39100
-H 4.81400 2.83800 1.59100
-H 3.32000 1.89500 1.50600
-N 4.83700 0.79500 3.56000
-C 5.38900 -0.33700 4.31400
-C 3.82900 1.62400 4.14200
-C 2.47100 1.02600 4.43000
-O 1.92300 1.20700 5.51200
-C 4.07600 2.93000 4.44200
-C 5.35600 3.71100 4.27400
-H 5.09400 -0.23600 5.36800
-H 6.48900 -0.35000 4.26500
-H 5.00200 -1.29500 3.93400
-H 3.29300 3.55600 4.87700
-H 6.18800 3.12000 3.87000
-H 5.67700 4.11400 5.24900
-H 5.19000 4.56400 3.59400
-H -0.56056 1.34861 4.56089
-H 4.54806 4.72026 -2.05312
-121
-final_systems_pdb/1ay3.pdb
-C -0.40400 0.39400 2.94900
-O -0.87100 1.24400 3.71600
-O -0.69200 0.18100 1.76800
-C 0.72600 -0.51800 3.55400
-N 1.95100 0.28100 3.37500
-C 0.73200 -1.95100 2.92000
-C 1.39800 -2.02400 1.53600
-C 1.35700 -3.06600 3.78000
-O 2.60400 -1.81500 1.40000
-H 0.56100 -0.62000 4.63800
-H 2.47500 0.14300 2.52000
-H -0.33800 -2.22700 2.82500
-H 0.85300 -3.11500 4.75900
-H 2.42900 -2.89500 3.95900
-H 1.23600 -4.04400 3.28800
-N 0.57900 -2.38400 0.47700
-C 1.03700 -2.46600 -0.91300
-C 0.12400 -1.46200 -1.67000
-O -0.58000 -1.82200 -2.61200
-C 0.99500 -3.88500 -1.52100
-C 2.04300 -4.90500 -1.02000
-C 1.94300 -5.39600 0.44100
-N 0.61500 -5.91900 0.85500
-C 0.10700 -7.19000 0.56700
-N 0.86400 -8.14100 -0.17600
-N -1.19100 -7.53900 1.02400
-H -0.41400 -2.48300 0.59000
-H 2.06600 -2.07600 -0.96800
-H -0.02400 -4.29200 -1.40300
-H 1.16300 -3.76700 -2.60800
-H 1.98200 -5.78900 -1.68100
-H 3.05000 -4.48300 -1.19000
-H 2.71000 -6.17300 0.60500
-H 2.21100 -4.57800 1.12700
-H -0.03300 -5.36800 1.38200
-H 1.79100 -7.93200 -0.51900
-H 0.50200 -9.06100 -0.38600
-H -1.75900 -6.89300 1.55300
-H -1.59400 -8.44700 0.83700
-N 0.19400 -0.14800 -1.23000
-C 0.24300 2.29300 -1.74700
-C 1.73500 2.14900 -2.08700
-O 2.09200 1.56300 -3.11000
-C -0.49400 0.94900 -1.92500
-C -0.30800 3.43300 -2.62900
-C -5.32600 1.71800 -2.49000
-C -4.42100 1.18000 -1.64000
-C -3.04900 0.98100 -2.20800
-C -1.93100 1.09200 -1.46100
-C -5.43100 4.63100 -2.41500
-C -6.65400 3.80400 -1.90300
-C -6.70300 2.26700 -2.22400
-C -5.52000 8.69000 -0.87100
-C -6.01200 8.41000 -2.15100
-C -5.97900 7.10500 -2.64100
-C -5.46500 6.05300 -1.87600
-C -4.97200 6.34900 -0.60000
-C -4.99800 7.64800 -0.09600
-O -7.91100 4.40600 -2.24500
-C -8.66800 4.92500 -1.16200
-C -7.62300 1.43600 -1.26400
-C -4.78600 1.07600 -0.18100
-H 0.74000 0.08900 -0.41700
-H 0.14100 2.61100 -0.69200
-H -0.47600 0.70300 -2.99700
-H -1.35700 3.64900 -2.37400
-H 0.27300 4.35700 -2.47500
-H -0.26100 3.17000 -3.69700
-H -4.90400 2.27300 -3.31800
-H -2.90500 0.77400 -3.27400
-H -2.01300 1.33500 -0.39800
-H -5.39000 4.66700 -3.51600
-H -4.48700 4.15700 -2.05100
-H -6.48100 3.83800 -0.82400
-H -7.24600 1.99600 -3.13600
-H -5.54300 9.70500 -0.48300
-H -6.42000 9.21000 -2.76300
-H -6.36700 6.90200 -3.63700
-H -4.56400 5.54900 0.01400
-H -4.61100 7.85200 0.90000
-H -8.13700 5.73000 -0.62700
-H -9.58600 5.34000 -1.60000
-H -8.94500 4.14300 -0.43500
-H -7.57000 0.35200 -1.49600
-H -8.68100 1.70900 -1.43800
-H -7.43700 1.54600 -0.18800
-H -3.91700 0.88500 0.45700
-H -5.53500 0.29100 -0.03900
-H -5.21300 2.04500 0.12900
-N 2.62100 2.70500 -1.17900
-C 4.07800 2.52800 -1.27500
-C 4.59600 4.00600 -1.32900
-O 4.99600 4.49800 -0.27100
-C 4.65400 1.57900 -0.20400
-C 4.43200 1.87500 1.29300
-C 5.13500 0.84300 2.22600
-O 5.93200 0.04400 1.74500
-H 2.28800 3.19300 -0.36400
-H 4.28100 2.07600 -2.26200
-H 4.25300 0.56800 -0.39900
-H 5.73800 1.50700 -0.37100
-H 4.84400 2.86100 1.56500
-H 3.35200 1.91000 1.52000
-N 4.83800 0.86600 3.61300
-C 5.38200 -0.25100 4.39700
-C 3.80000 1.68300 4.15600
-C 2.45200 1.05800 4.43700
-O 1.88500 1.24000 5.50900
-C 4.00600 3.00600 4.41400
-C 5.26500 3.81700 4.23500
-H 5.08100 -0.12400 5.44700
-H 6.48200 -0.26800 4.35700
-H 4.99400 -1.21600 4.03700
-H 3.19800 3.62400 4.81500
-H 6.11600 3.23800 3.85300
-H 5.56800 4.25500 5.20100
-H 5.08200 4.64500 3.53000
-H -0.56077 1.29973 4.59840
-H -5.63345 0.69664 -2.57487
-H -4.44688 0.13144 -1.42845
-H 4.60218 4.54344 -2.20999
-119
-final_systems_pdb/1ay3.pdb
-C -0.55200 0.13000 3.08800
-O -0.90200 -0.11400 1.93000
-O -1.04000 0.93600 3.88800
-C 0.69800 -0.67000 3.61300
-N 1.82900 0.24100 3.35200
-C 0.81000 -2.10300 2.97000
-C 1.51700 -2.09600 1.60700
-C 1.48600 -3.17600 3.84400
-O 2.73600 -1.93100 1.52900
-H 0.61500 -0.77900 4.70500
-H 2.34700 0.09600 2.49500
-H -0.23300 -2.45700 2.84100
-H 0.93500 -3.29300 4.79100
-H 2.52700 -2.91200 4.08800
-H 1.48600 -4.14700 3.32500
-N 0.72000 -2.31100 0.49600
-C 1.22600 -2.24300 -0.87400
-C 0.22600 -1.30600 -1.59900
-O -0.43500 -1.69700 -2.55900
-C 1.36300 -3.62300 -1.54100
-C 2.46800 -4.53900 -0.96900
-C 3.92400 -4.05400 -1.17200
-N 4.35900 -3.96900 -2.59100
-C 4.55800 -2.80200 -3.33900
-N 4.36900 -1.50900 -2.77200
-N 4.95700 -2.90800 -4.69800
-H -0.27600 -2.41800 0.56600
-H 2.19800 -1.72600 -0.86300
-H 0.38900 -4.13600 -1.45500
-H 1.54500 -3.46600 -2.61900
-H 2.28400 -4.69800 0.10900
-H 2.37100 -5.53700 -1.43500
-H 4.08200 -3.09200 -0.65800
-H 4.59600 -4.77000 -0.66700
-H 4.53400 -4.79000 -3.13800
-H 4.08600 -1.38800 -1.81000
-H 4.51100 -0.66700 -3.31100
-H 5.10200 -3.80500 -5.14000
-H 5.11100 -2.09100 -5.27200
-N 0.17400 -0.01000 -1.10700
-C 0.22700 2.40100 -1.74600
-C 1.68900 2.17100 -2.15600
-O 1.95900 1.59800 -3.21300
-C -0.55200 1.06800 -1.79300
-C -0.34600 3.49700 -2.66700
-C -5.50700 0.71300 -1.75700
-C -4.42700 1.24900 -1.14500
-C -3.12000 1.08500 -1.85600
-C -1.94300 1.25100 -1.21700
-C -6.78200 -1.53300 -0.05800
-C -7.42800 -0.80400 -1.27500
-C -6.95400 0.68700 -1.29100
-C -8.82700 -1.01600 3.74700
-C -9.22900 -2.01400 2.85200
-C -8.56500 -2.16800 1.63600
-C -7.49800 -1.33700 1.27300
-C -7.10200 -0.35400 2.18400
-C -7.75500 -0.18600 3.40500
-O -8.85200 -0.94700 -1.20900
-C -9.47900 -1.12700 -2.46600
-C -7.76500 1.68600 -2.14500
-C -4.58200 1.99300 0.17200
-H 0.71600 0.25100 -0.29900
-H 0.19100 2.78900 -0.71100
-H -0.62900 0.77200 -2.84900
-H -1.37200 3.75700 -2.36400
-H 0.26600 4.41100 -2.60800
-H -0.37100 3.16700 -3.71700
-H -5.37600 0.19800 -2.71500
-H -3.06700 0.78900 -2.90800
-H -1.94500 1.52300 -0.15800
-H -6.76100 -2.59600 -0.29400
-H -5.72000 -1.25000 0.04200
-H -7.05900 -1.29300 -2.19400
-H -7.04700 1.00400 -0.24500
-H -9.34000 -0.89000 4.69600
-H -10.05800 -2.67000 3.10600
-H -8.88900 -2.95200 0.95400
-H -6.26700 0.29600 1.94200
-H -7.42700 0.59100 4.09200
-H -9.16700 -2.07200 -2.94200
-H -10.55700 -1.15900 -2.26700
-H -9.27200 -0.29900 -3.16300
-H -7.34500 2.70000 -2.04100
-H -8.81900 1.73300 -1.82900
-H -7.73900 1.41700 -3.21200
-H -3.82100 2.78000 0.28500
-H -4.49100 1.29400 1.01500
-H -5.56300 2.48600 0.23700
-N 2.65200 2.61600 -1.26400
-C 4.07900 2.26900 -1.39300
-C 4.74900 3.66300 -1.64100
-O 5.24500 4.22700 -0.66300
-C 4.60400 1.38900 -0.23800
-C 4.49800 1.87600 1.22300
-C 5.13600 0.87800 2.23200
-O 5.99100 0.09500 1.83000
-H 2.39200 3.11300 -0.42700
-H 4.18200 1.68400 -2.32300
-H 4.07800 0.41800 -0.28900
-H 5.66000 1.16100 -0.44900
-H 5.03900 2.82600 1.37000
-H 3.44100 2.06600 1.48000
-N 4.72600 0.91100 3.59200
-C 5.22600 -0.19300 4.42300
-C 3.64400 1.72100 4.05600
-C 2.33000 1.05400 4.38700
-O 1.78900 1.23200 5.47400
-C 3.78100 3.06800 4.21400
-C 5.00200 3.92600 3.99900
-H 4.84000 -0.06900 5.44500
-H 6.32600 -0.19100 4.47100
-H 4.88600 -1.16700 4.03800
-H 2.93700 3.67100 4.55900
-H 5.89500 3.36300 3.69900
-H 5.24800 4.46500 4.93000
-H 4.80100 4.67800 3.21700
-H -0.67436 1.02403 4.74621
-H 4.77417 4.08999 -2.58019
-119
-final_systems_pdb/1ay3.pdb
-C -0.38200 0.39500 2.99400
-O -0.86200 1.22600 3.77300
-O -0.64700 0.21300 1.80200
-C 0.73300 -0.53700 3.59800
-N 1.96600 0.24700 3.41400
-C 0.71700 -1.96900 2.95800
-C 1.41200 -2.04400 1.59100
-C 1.29400 -3.10800 3.81900
-O 2.63400 -1.91300 1.49300
-H 0.57000 -0.63700 4.68300
-H 2.48500 0.10200 2.55700
-H -0.35700 -2.21900 2.83600
-H 0.74900 -3.17500 4.77400
-H 2.36000 -2.95200 4.04600
-H 1.18700 -4.07200 3.29600
-N 0.60100 -2.31100 0.50200
-C 1.10200 -2.39400 -0.87100
-C 0.18700 -1.43400 -1.67500
-O -0.48000 -1.83400 -2.62700
-C 1.11700 -3.82900 -1.42500
-C 2.10500 -4.77600 -0.71400
-C 2.13100 -6.21700 -1.27400
-N 2.62900 -6.34400 -2.66900
-C 1.84500 -6.46800 -3.82300
-N 0.42200 -6.49100 -3.75800
-N 2.48400 -6.57000 -5.08700
-H -0.39800 -2.38700 0.58400
-H 2.12200 -1.97800 -0.90100
-H 0.09400 -4.23900 -1.35900
-H 1.37700 -3.76400 -2.49600
-H 3.12300 -4.35000 -0.77100
-H 1.85400 -4.81900 0.36000
-H 2.79400 -6.82600 -0.63500
-H 1.12900 -6.67000 -1.17700
-H 3.60700 -6.34200 -2.88400
-H -0.07100 -6.42000 -2.87900
-H -0.14600 -6.57900 -4.58900
-H 3.49000 -6.55600 -5.17700
-H 1.95500 -6.66000 -5.94300
-N 0.21100 -0.11000 -1.26000
-C 0.21000 2.31700 -1.83100
-C 1.70600 2.18300 -2.15000
-O 2.07700 1.65700 -3.20000
-C -0.49600 0.95400 -1.98700
-C -0.35400 3.42500 -2.74500
-C -5.40400 0.51400 -2.55300
-C -4.43500 1.01600 -1.75400
-C -3.04400 0.89200 -2.29900
-C -1.94100 1.06900 -1.54000
-C -7.31100 2.56800 -3.80300
-C -7.40400 1.03400 -3.88800
-C -6.91200 0.45300 -2.52700
-C -8.45900 4.57100 -7.47600
-C -7.10800 4.42300 -7.14400
-C -6.74700 3.77900 -5.96000
-C -7.71200 3.27000 -5.08600
-C -9.05900 3.42700 -5.42900
-C -9.43600 4.06800 -6.60900
-O -6.75100 0.58100 -5.09100
-C -7.13200 -0.71800 -5.51300
-C -7.67400 0.99400 -1.27900
-C -4.79700 1.73400 -0.47000
-H 0.74200 0.16400 -0.44900
-H 0.08600 2.65700 -0.78600
-H -0.46000 0.68400 -3.05300
-H -1.40900 3.62600 -2.50300
-H 0.20900 4.36200 -2.60800
-H -0.29400 3.13900 -3.80600
-H -5.14900 0.19900 -3.56300
-H -2.86500 0.63000 -3.34700
-H -2.04400 1.31100 -0.47900
-H -7.98100 2.87200 -2.98900
-H -6.29800 2.86900 -3.47000
-H -8.44300 0.74300 -3.99700
-H -7.15000 -0.60900 -2.42200
-H -8.74700 5.07100 -8.39700
-H -6.33900 4.80900 -7.80900
-H -5.69300 3.66900 -5.71600
-H -9.82800 3.04000 -4.76500
-H -10.48900 4.17700 -6.85500
-H -8.20500 -0.77700 -5.76300
-H -6.55000 -0.93200 -6.42000
-H -6.90100 -1.48900 -4.75800
-H -7.38400 0.43500 -0.37000
-H -8.75600 0.82300 -1.40900
-H -7.53600 2.06000 -1.05200
-H -3.92700 2.18000 0.02800
-H -5.28900 1.04800 0.23100
-H -5.48500 2.56200 -0.69900
-N 2.58000 2.67300 -1.19300
-C 4.04000 2.49800 -1.28000
-C 4.55500 3.97600 -1.33700
-O 4.94700 4.47400 -0.27900
-C 4.61800 1.55100 -0.20700
-C 4.40100 1.84600 1.29100
-C 5.12000 0.82100 2.21900
-O 5.91100 0.02000 1.73100
-H 2.23500 3.11600 -0.35800
-H 4.24700 2.04100 -2.26300
-H 4.21700 0.54000 -0.40100
-H 5.70100 1.47900 -0.37800
-H 4.80400 2.83700 1.55900
-H 3.32200 1.87000 1.52300
-N 4.84600 0.85300 3.61200
-C 5.41000 -0.25400 4.39500
-C 3.81200 1.66900 4.16500
-C 2.46900 1.04200 4.46200
-O 1.90400 1.23600 5.53400
-C 4.01900 2.99200 4.41800
-C 5.27500 3.80500 4.22100
-H 5.12300 -0.12200 5.44800
-H 6.50900 -0.26500 4.33800
-H 5.02200 -1.22500 4.04800
-H 3.21600 3.61000 4.82800
-H 6.12200 3.22700 3.83000
-H 5.59000 4.24600 5.18200
-H 5.08100 4.63100 3.51700
-H -0.56918 1.25817 4.66249
-H 4.56584 4.50936 -2.22042
-119
-final_systems_pdb/1ay3.pdb
-C -0.41900 0.36700 3.00200
-O -0.89300 1.20600 3.77600
-O -0.70400 0.16300 1.81800
-C 0.71800 -0.54100 3.60100
-N 1.93800 0.26100 3.40000
-C 0.72400 -1.97900 2.97200
-C 1.42800 -2.05200 1.60900
-C 1.31600 -3.10000 3.84700
-O 2.65100 -1.92600 1.51900
-H 0.56600 -0.63500 4.68700
-H 2.45300 0.11400 2.54200
-H -0.34400 -2.24800 2.84700
-H 0.76400 -3.16700 4.79900
-H 2.37700 -2.92200 4.08200
-H 1.23100 -4.07000 3.33200
-N 0.62200 -2.30600 0.51300
-C 1.13100 -2.37800 -0.85700
-C 0.20900 -1.42400 -1.65800
-O -0.46100 -1.82900 -2.60700
-C 1.16200 -3.81200 -1.41200
-C 2.15400 -4.75000 -0.69600
-C 2.20700 -6.15700 -1.31300
-N 3.13300 -7.09800 -0.63300
-C 4.52000 -7.15500 -0.81400
-N 5.18800 -6.27400 -1.71300
-N 5.27800 -8.11000 -0.08600
-H -0.37700 -2.38000 0.58800
-H 2.14700 -1.95100 -0.88100
-H 0.14300 -4.23100 -1.35300
-H 1.43100 -3.75200 -2.48100
-H 3.15900 -4.29500 -0.72300
-H 1.87900 -4.83700 0.37000
-H 1.19700 -6.60000 -1.27700
-H 2.46900 -6.08800 -2.38300
-H 2.81400 -7.77800 0.02900
-H 4.68500 -5.58000 -2.24900
-H 6.18800 -6.31000 -1.84700
-H 4.84200 -8.75200 0.56100
-H 6.28000 -8.18200 -0.18900
-N 0.22800 -0.09900 -1.24400
-C 0.21000 2.32700 -1.82400
-C 1.70400 2.19400 -2.15100
-O 2.06800 1.66100 -3.20100
-C -0.49200 0.96000 -1.96300
-C -0.36400 3.42600 -2.74200
-C -5.40600 0.35000 -2.29500
-C -4.41100 0.96100 -1.61000
-C -3.04700 0.86800 -2.21900
-C -1.92900 1.06800 -1.49000
-C -6.50400 -1.70500 -0.31500
-C -7.18800 -1.26700 -1.65000
-C -6.87800 0.23000 -1.93900
-C -8.93100 -1.25000 3.27200
-C -8.24900 -0.15000 2.74200
-C -7.47100 -0.29600 1.59300
-C -7.35500 -1.52700 0.93900
-C -8.03400 -2.62000 1.49200
-C -8.81600 -2.49200 2.63900
-O -8.60500 -1.44300 -1.62300
-C -9.00200 -2.75900 -1.95800
-C -7.71400 0.89200 -3.06200
-C -4.71100 1.68200 -0.30500
-H 0.76000 0.17700 -0.43400
-H 0.09000 2.67400 -0.78100
-H -0.47400 0.68600 -3.02800
-H -1.41900 3.62400 -2.49500
-H 0.19600 4.36600 -2.61500
-H -0.30900 3.13200 -3.80200
-H -5.16400 -0.18700 -3.21800
-H -2.90100 0.59800 -3.26900
-H -2.01800 1.31800 -0.42900
-H -6.22800 -2.75300 -0.41000
-H -5.53700 -1.19400 -0.17900
-H -6.76100 -1.85900 -2.48200
-H -7.11000 0.73100 -0.99400
-H -9.53800 -1.14200 4.16600
-H -8.32300 0.82000 3.22700
-H -6.94700 0.57300 1.20800
-H -7.95400 -3.59600 1.01800
-H -9.33500 -3.35800 3.04100
-H -8.53100 -3.51200 -1.30600
-H -10.08900 -2.79600 -1.82100
-H -8.75800 -2.99500 -3.00800
-H -7.40300 1.93800 -3.21400
-H -8.79000 0.90300 -2.82500
-H -7.58900 0.35800 -4.01800
-H -3.95000 2.43800 -0.06400
-H -4.75300 0.96000 0.52500
-H -5.67800 2.20100 -0.35400
-N 2.58600 2.68800 -1.20300
-C 4.04200 2.49700 -1.29200
-C 4.57500 3.97000 -1.34400
-O 4.97200 4.46000 -0.28400
-C 4.60800 1.54000 -0.22100
-C 4.39500 1.83500 1.27700
-C 5.10100 0.79900 2.20400
-O 5.88100 -0.01200 1.71400
-H 2.24800 3.13900 -0.36900
-H 4.24500 2.04100 -2.27700
-H 4.19400 0.53400 -0.41700
-H 5.69100 1.45300 -0.39200
-H 4.81200 2.81900 1.54800
-H 3.31700 1.87100 1.50900
-N 4.82700 0.83300 3.59600
-C 5.37600 -0.28400 4.37700
-C 3.80200 1.65900 4.15000
-C 2.45400 1.04300 4.45100
-O 1.89900 1.23500 5.52800
-C 4.02200 2.98000 4.40500
-C 5.28500 3.78000 4.20900
-H 5.09500 -0.14700 5.43200
-H 6.47500 -0.31100 4.31700
-H 4.97300 -1.24800 4.03200
-H 3.22500 3.60500 4.81700
-H 6.12600 3.19500 3.81500
-H 5.60600 4.21600 5.17000
-H 5.10000 4.61000 3.50700
-H -0.58440 1.25563 4.65933
-H 4.59298 4.50595 -2.22574
-121
-final_systems_pdb/1ay3.pdb
-C -0.50300 0.29300 3.01400
-O -0.84000 0.02000 1.85900
-O -0.96300 1.15700 3.76900
-C 0.68500 -0.55200 3.60600
-N 1.87300 0.28800 3.36400
-C 0.74700 -2.00500 3.02000
-C 1.45000 -2.08200 1.65700
-C 1.38100 -3.06900 3.93600
-O 2.67700 -2.00500 1.57100
-H 0.55400 -0.62300 4.69600
-H 2.37700 0.14200 2.49800
-H -0.30800 -2.32100 2.90300
-H 0.82100 -3.13200 4.88200
-H 2.42900 -2.83200 4.17600
-H 1.35000 -4.05700 3.45100
-N 0.63600 -2.28400 0.55800
-C 1.13800 -2.39900 -0.81000
-C 0.23800 -1.42700 -1.61300
-O -0.48500 -1.83000 -2.52200
-C 1.10200 -3.84400 -1.33500
-C 2.03200 -4.81900 -0.58700
-C 1.99600 -6.24700 -1.15400
-N 2.84900 -7.22200 -0.43000
-C 4.23200 -7.37200 -0.58500
-N 4.96600 -6.57200 -1.50700
-N 4.91800 -8.34200 0.19300
-H -0.36600 -2.30600 0.63300
-H 2.17000 -2.01400 -0.84400
-H 0.06200 -4.20900 -1.27900
-H 1.38400 -3.82100 -2.40300
-H 3.06500 -4.42900 -0.62300
-H 1.74900 -4.85400 0.48100
-H 0.95700 -6.61800 -1.11400
-H 2.27100 -6.23500 -2.22300
-H 2.47800 -7.85400 0.25200
-H 4.51600 -5.87100 -2.07900
-H 5.96500 -6.67600 -1.62300
-H 4.43400 -8.92900 0.85800
-H 5.91500 -8.48000 0.11100
-N 0.33100 -0.09200 -1.24300
-C 0.21600 2.35000 -1.80100
-C 1.70700 2.25700 -2.15400
-O 2.06000 1.73400 -3.21300
-C -0.44400 0.95900 -1.91800
-C -0.41400 3.42300 -2.71200
-C -4.77300 -0.75200 -1.24500
-C -4.22200 0.48200 -1.16200
-C -2.99400 0.66200 -1.98800
-C -1.85100 1.00100 -1.36000
-C -3.93400 -2.06400 1.24900
-C -5.14300 -2.56700 0.41600
-C -5.83400 -1.39300 -0.37000
-C -1.62700 -5.29300 3.01000
-C -1.59500 -5.06900 1.62900
-C -2.34500 -4.03300 1.07500
-C -3.14300 -3.20200 1.87000
-C -3.16100 -3.43500 3.24800
-C -2.41600 -4.46800 3.81900
-O -6.05900 -3.40600 1.13500
-C -6.77200 -2.81600 2.21000
-C -7.05200 -1.78500 -1.24400
-C -4.69800 1.50500 -0.14200
-H 0.88400 0.18200 -0.44700
-H 0.09700 2.69400 -0.75800
-H -0.47400 0.69100 -2.98500
-H -1.47200 3.57900 -2.44900
-H 0.11000 4.38400 -2.59700
-H -0.36400 3.12800 -3.77200
-H -4.35100 -1.47000 -1.95300
-H -2.92000 0.35900 -3.03300
-H -1.89800 1.25100 -0.29600
-H -4.27700 -1.35000 2.01100
-H -3.25100 -1.48500 0.60300
-H -4.74000 -3.26100 -0.34000
-H -6.20100 -0.67600 0.37800
-H -1.04300 -6.09700 3.44900
-H -0.98300 -5.69900 0.98900
-H -2.30600 -3.86600 0.00000
-H -3.76400 -2.79800 3.89100
-H -2.44700 -4.62900 4.89300
-H -7.43500 -1.99700 1.88300
-H -7.39500 -3.61700 2.63300
-H -6.10900 -2.43600 3.00500
-H -7.46200 -0.89900 -1.75900
-H -7.87000 -2.21200 -0.64100
-H -6.78400 -2.52600 -2.01300
-H -4.11600 2.44000 -0.20500
-H -4.58800 1.11400 0.88000
-H -5.75500 1.75800 -0.30200
-N 2.60000 2.76000 -1.22000
-C 4.05200 2.53500 -1.31100
-C 4.62100 3.99400 -1.33200
-O 4.58000 4.54000 -2.44300
-C 4.58500 1.54100 -0.25800
-C 4.37900 1.81600 1.24500
-C 5.05400 0.74800 2.15600
-O 5.80600 -0.08200 1.65700
-H 2.27900 3.21200 -0.38000
-H 4.24600 2.09400 -2.30400
-H 4.13800 0.55300 -0.47300
-H 5.66400 1.41800 -0.42600
-H 4.82400 2.78300 1.53200
-H 3.30200 1.87800 1.47700
-N 4.78400 0.77700 3.54900
-C 5.29600 -0.36500 4.31800
-C 3.78200 1.62700 4.11000
-C 2.42500 1.04000 4.42000
-O 1.89400 1.22600 5.51000
-C 4.03500 2.94100 4.37100
-C 5.31700 3.71200 4.17500
-H 5.01800 -0.23100 5.37400
-H 6.39300 -0.42700 4.25800
-H 4.86300 -1.31200 3.96100
-H 3.25500 3.58200 4.79100
-H 6.14300 3.10800 3.77800
-H 5.64900 4.13600 5.13800
-H 5.14900 4.54900 3.47700
-H -0.61183 1.26058 4.63151
-H 4.05157 4.58592 -0.64623
-H 5.65405 3.92453 -1.06203
-H 3.65667 4.62378 -2.72822
-121
-final_systems_pdb/1ay3.pdb
-C -0.58100 0.08500 3.11400
-O -1.08300 0.87200 3.92400
-O -0.93100 -0.15700 1.95500
-C 0.68700 -0.69400 3.62700
-N 1.79700 0.23900 3.35500
-C 0.82300 -2.12200 2.97000
-C 1.55800 -2.08700 1.62100
-C 1.49700 -3.19500 3.84500
-O 2.77400 -1.90000 1.57400
-H 0.61900 -0.80800 4.72000
-H 2.31800 0.08800 2.50100
-H -0.21300 -2.48800 2.81700
-H 0.93000 -3.33000 4.78000
-H 2.52900 -2.92000 4.11100
-H 1.52000 -4.16100 3.31600
-N 0.78800 -2.29400 0.48900
-C 1.31400 -2.15500 -0.86800
-C 0.27100 -1.25500 -1.58000
-O -0.36100 -1.65800 -2.55500
-C 1.54100 -3.50100 -1.57900
-C 2.71100 -4.36300 -1.05200
-C 4.11300 -3.71600 -1.14200
-N 4.50000 -3.26100 -2.50200
-C 5.49500 -2.32200 -2.79200
-N 6.28800 -1.74100 -1.76100
-N 5.72100 -1.94000 -4.14100
-H -0.20500 -2.43300 0.53500
-H 2.25400 -1.58200 -0.82600
-H 0.60100 -4.07800 -1.51000
-H 1.70800 -3.29200 -2.65100
-H 2.50900 -4.65000 -0.00500
-H 2.72600 -5.30900 -1.62400
-H 4.16500 -2.86300 -0.44800
-H 4.86300 -4.44400 -0.79100
-H 4.02900 -3.57800 -3.32800
-H 6.15900 -1.98600 -0.78900
-H 7.00800 -1.06200 -1.96400
-H 5.18000 -2.32900 -4.90000
-H 6.43000 -1.26500 -4.39000
-N 0.15000 0.02700 -1.06100
-C 0.21900 2.42200 -1.73800
-C 1.66800 2.16900 -2.17600
-O 1.91100 1.60600 -3.24400
-C -0.57400 1.09700 -1.76300
-C -0.36500 3.52000 -2.65000
-C -5.45500 1.79300 -2.05600
-C -4.45800 1.45700 -1.20600
-C -3.13800 1.19100 -1.86100
-C -1.96700 1.30500 -1.19900
-C -6.09600 4.62000 -1.95600
-C -6.99200 3.59600 -2.68200
-C -6.88200 2.25900 -1.90900
-C -6.79900 8.68400 -3.29700
-C -7.68000 8.07300 -2.39700
-C -7.44400 6.76600 -1.97100
-C -6.33800 6.04000 -2.42500
-C -5.46600 6.66400 -3.32100
-C -5.68700 7.97100 -3.75700
-O -6.58700 3.57800 -4.06600
-C -7.52200 2.98900 -4.95400
-C -7.53800 2.27800 -0.49500
-C -4.69000 1.45900 0.29300
-H 0.67900 0.29700 -0.24800
-H 0.21300 2.81800 -0.70400
-H -0.65100 0.78800 -2.81400
-H -1.37900 3.79600 -2.32100
-H 0.26000 4.42600 -2.61400
-H -0.42500 3.18200 -3.69700
-H -5.23000 2.00100 -3.10300
-H -3.07400 0.92500 -2.92200
-H -1.97000 1.59700 -0.14600
-H -5.07400 4.28800 -2.16400
-H -6.19300 4.54700 -0.85700
-H -8.02500 3.91300 -2.69100
-H -7.44100 1.45900 -2.38900
-H -6.97700 9.70200 -3.63400
-H -8.54700 8.61600 -2.03200
-H -8.13700 6.30200 -1.27200
-H -4.59700 6.12200 -3.68900
-H -4.99500 8.43400 -4.45600
-H -8.48600 3.52700 -4.96200
-H -7.07900 3.05300 -5.95800
-H -7.71100 1.92700 -4.72200
-H -7.57300 1.26300 -0.05700
-H -8.58700 2.60800 -0.57400
-H -7.05100 2.92300 0.25200
-H -3.81800 1.10800 0.85900
-H -5.53700 0.81200 0.55400
-H -4.91400 2.48400 0.62900
-N 2.65200 2.57800 -1.28800
-C 4.06500 2.18000 -1.42500
-C 4.77900 3.54000 -1.73200
-O 4.71000 3.89900 -2.91500
-C 4.58300 1.32700 -0.24700
-C 4.50100 1.85800 1.20200
-C 5.12400 0.87200 2.23000
-O 5.98900 0.08900 1.84600
-H 2.40800 3.07300 -0.44500
-H 4.13300 1.55600 -2.33400
-H 4.04100 0.36400 -0.26500
-H 5.63300 1.07700 -0.46100
-H 5.06900 2.79600 1.32100
-H 3.45100 2.08200 1.46100
-N 4.69700 0.91200 3.58500
-C 5.19400 -0.18400 4.42900
-C 3.61200 1.72500 4.03900
-C 2.30200 1.05700 4.38400
-O 1.76700 1.23800 5.47300
-C 3.74400 3.07400 4.18200
-C 4.96200 3.93400 3.95300
-H 4.79400 -0.05600 5.44500
-H 6.29300 -0.17400 4.49100
-H 4.86400 -1.16200 4.04600
-H 2.90000 3.67900 4.52600
-H 5.85600 3.37000 3.66000
-H 5.20700 4.48600 4.87700
-H 4.75800 4.67400 3.16100
-H -0.71482 0.96046 4.78108
-H 4.32935 4.29825 -1.12555
-H 5.81714 3.39477 -1.51735
-H 3.78143 4.04338 -3.15544
-121
-final_systems_pdb/1ay3.pdb
-C -0.39400 0.38500 3.00100
-O -0.87400 1.21600 3.78000
-O -0.66400 0.19900 1.81000
-C 0.72900 -0.53900 3.60200
-N 1.95700 0.25100 3.41200
-C 0.72000 -1.97200 2.96300
-C 1.42000 -2.04500 1.59800
-C 1.30100 -3.10700 3.82700
-O 2.64200 -1.91300 1.50400
-H 0.57000 -0.63900 4.68700
-H 2.47500 0.10500 2.55500
-H -0.35200 -2.22800 2.83800
-H 0.75300 -3.17600 4.78000
-H 2.36500 -2.94400 4.05900
-H 1.20300 -4.07200 3.30500
-N 0.61200 -2.30600 0.50500
-C 1.11900 -2.38100 -0.86600
-C 0.19800 -1.42700 -1.67000
-O -0.46400 -1.83200 -2.62400
-C 1.15000 -3.81600 -1.42100
-C 2.14400 -4.75300 -0.70400
-C 2.20900 -6.17800 -1.30100
-N 2.66700 -6.25900 -2.71200
-C 3.99400 -6.17600 -3.14800
-N 5.06900 -6.01500 -2.22700
-N 4.27500 -6.25400 -4.53800
-H -0.38700 -2.38700 0.58300
-H 2.13500 -1.95500 -0.89200
-H 0.13100 -4.23700 -1.36000
-H 1.41400 -3.75000 -2.49100
-H 3.15100 -4.30000 -0.72400
-H 1.86700 -4.82600 0.36300
-H 2.85600 -6.81300 -0.67200
-H 1.20300 -6.63000 -1.24800
-H 2.02800 -6.37000 -3.47500
-H 4.91000 -5.95500 -1.23100
-H 6.02800 -5.95500 -2.53700
-H 3.54100 -6.36800 -5.22300
-H 5.22000 -6.19900 -4.89300
-N 0.21100 -0.10400 -1.25300
-C 0.20900 2.32000 -1.83200
-C 1.70400 2.18500 -2.15300
-O 2.07300 1.65800 -3.20300
-C -0.49700 0.95700 -1.98300
-C -0.35600 3.42700 -2.74700
-C -5.40600 0.53700 -2.56500
-C -4.43700 1.02200 -1.75600
-C -3.04400 0.89500 -2.29600
-C -1.94200 1.07300 -1.53700
-C -7.29400 2.62100 -3.79500
-C -7.39600 1.08900 -3.90200
-C -6.91500 0.48600 -2.54700
-C -8.41800 4.68000 -7.44500
-C -9.40100 4.16200 -6.59400
-C -9.03100 3.50300 -5.42200
-C -7.68700 3.34300 -5.07000
-C -6.71600 3.86700 -5.92900
-C -7.06900 4.52900 -7.10500
-O -6.74000 0.64900 -5.10800
-C -7.12800 -0.64100 -5.55200
-C -7.67900 1.01500 -1.29500
-C -4.80100 1.72600 -0.46400
-H 0.73900 0.17300 -0.44100
-H 0.08700 2.66300 -0.78800
-H -0.46100 0.68400 -3.04800
-H -1.41100 3.63000 -2.50300
-H 0.20800 4.36400 -2.61400
-H -0.29900 3.13800 -3.80800
-H -5.14900 0.23300 -3.57800
-H -2.86500 0.63200 -3.34400
-H -2.04500 1.31800 -0.47700
-H -7.96500 2.91800 -2.98000
-H -6.28100 2.91100 -3.45500
-H -8.43600 0.80600 -4.02000
-H -7.15900 -0.57600 -2.45700
-H -8.70000 5.19400 -8.36000
-H -10.45200 4.27200 -6.84600
-H -9.80500 3.10400 -4.76900
-H -5.66300 3.75500 -5.67800
-H -6.29600 4.92600 -7.75800
-H -8.20100 -0.68700 -5.80900
-H -6.54200 -0.84600 -6.45900
-H -6.90800 -1.42500 -4.80800
-H -7.39800 0.44100 -0.39200
-H -8.76100 0.85300 -1.43300
-H -7.53400 2.07700 -1.05200
-H -3.93000 2.15900 0.04500
-H -5.30200 1.03500 0.22500
-H -5.48100 2.56200 -0.68600
-N 2.58000 2.67400 -1.19700
-C 4.03900 2.49400 -1.28400
-C 4.56000 3.97100 -1.34100
-O 4.50000 4.49000 -2.46300
-C 4.61300 1.54500 -0.21200
-C 4.39700 1.84000 1.28600
-C 5.11200 0.81200 2.21400
-O 5.89800 0.00700 1.72600
-H 2.23600 3.11900 -0.36200
-H 4.24500 2.03700 -2.26800
-H 4.20800 0.53500 -0.40600
-H 5.69600 1.46700 -0.38300
-H 4.80500 2.82900 1.55500
-H 3.31900 1.86800 1.51800
-N 4.83900 0.84500 3.60700
-C 5.39800 -0.26500 4.38900
-C 3.80900 1.66600 4.16100
-C 2.46500 1.04200 4.46000
-O 1.90400 1.23600 5.53400
-C 4.02000 2.98900 4.41200
-C 5.27800 3.79700 4.21300
-H 5.11500 -0.13100 5.44300
-H 6.49700 -0.28400 4.33000
-H 5.00300 -1.23300 4.04400
-H 3.21900 3.61000 4.82100
-H 6.12300 3.21600 3.82200
-H 5.59400 4.23900 5.17300
-H 5.08600 4.62300 3.50700
-H -0.57734 1.25170 4.66808
-H 3.97245 4.55964 -0.66781
-H 5.59537 3.94089 -1.07268
-H 3.57404 4.53796 -2.74796
-123
-final_systems_pdb/1ay3.pdb
-C -0.37700 0.40400 2.99200
-O -0.64000 0.22300 1.80000
-O -0.85500 1.23800 3.76900
-C 0.73200 -0.53200 3.60000
-N 1.96900 0.24500 3.41600
-C 0.71000 -1.96500 2.96000
-C 1.41000 -2.04500 1.59500
-C 1.27800 -3.10700 3.82300
-O 2.63200 -1.92100 1.50100
-H 0.56700 -0.63000 4.68400
-H 2.48900 0.09600 2.56000
-H -0.36500 -2.20900 2.83500
-H 0.73000 -3.16900 4.77700
-H 2.34400 -2.95700 4.05400
-H 1.16700 -4.07000 3.30000
-N 0.60000 -2.30700 0.50400
-C 1.10500 -2.39400 -0.86700
-C 0.19200 -1.43600 -1.67500
-O -0.47500 -1.84000 -2.62600
-C 1.11800 -3.83200 -1.41400
-C 2.10300 -4.77700 -0.69500
-C 2.17500 -6.20300 -1.28900
-N 0.93100 -7.00600 -1.15100
-C -0.04600 -7.19900 -2.13500
-N 0.07400 -6.61600 -3.42900
-N -1.18500 -7.99300 -1.83500
-H -0.40000 -2.37700 0.58400
-H 2.12600 -1.97900 -0.89600
-H 0.09200 -4.23300 -1.35300
-H 1.38800 -3.78000 -2.48400
-H 3.11000 -4.32300 -0.72900
-H 1.84000 -4.85200 0.37500
-H 2.48700 -6.15000 -2.34600
-H 2.97800 -6.75500 -0.77000
-H 0.69900 -7.48000 -0.30000
-H 0.86700 -6.04400 -3.68300
-H -0.63000 -6.75300 -4.14100
-H -1.30900 -8.42300 -0.93000
-H -1.91300 -8.15600 -2.51700
-N 0.21700 -0.11000 -1.26500
-C 0.20800 2.31600 -1.83500
-C 1.70400 2.18900 -2.15200
-O 2.07700 1.67000 -3.20600
-C -0.49200 0.95000 -1.99300
-C -0.36100 3.42400 -2.74600
-C -5.43400 0.64900 -2.57100
-C -4.42500 1.02100 -1.75000
-C -3.04100 0.89400 -2.31000
-C -1.93900 1.06100 -1.54900
-C -6.55700 2.77700 -4.22100
-C -7.43500 2.12600 -3.10800
-C -6.92600 0.80200 -2.42300
-C -8.09100 6.68300 -5.35300
-C -8.31600 5.57100 -6.17200
-C -7.82000 4.32100 -5.80400
-C -7.09900 4.14300 -4.61900
-C -6.87600 5.26600 -3.81400
-C -7.36400 6.52300 -4.16800
-O -8.84300 2.12900 -3.35300
-C -9.29600 1.24000 -4.36200
-C -7.52800 0.53000 -1.00000
-C -4.77300 1.76500 -0.48500
-H 0.74800 0.16600 -0.45500
-H 0.08100 2.65300 -0.78900
-H -0.45400 0.68100 -3.05900
-H -1.41700 3.62100 -2.50300
-H 0.19900 4.36300 -2.60700
-H -0.30000 3.14000 -3.80800
-H -5.20800 0.65300 -3.63000
-H -2.87000 0.64000 -3.36100
-H -2.04600 1.29600 -0.48600
-H -6.47400 2.14600 -5.12100
-H -5.52100 2.93400 -3.82900
-H -7.31800 2.86900 -2.31200
-H -7.28800 -0.13700 -2.85600
-H -8.47400 7.66000 -5.63500
-H -8.87600 5.68200 -7.09700
-H -8.00200 3.46800 -6.45300
-H -6.31200 5.15800 -2.89000
-H -7.18000 7.37900 -3.52300
-H -9.18500 0.18200 -4.06800
-H -10.36600 1.45100 -4.49700
-H -8.78700 1.39200 -5.32700
-H -7.09100 -0.38600 -0.55000
-H -8.60800 0.31200 -1.09200
-H -7.42600 1.33200 -0.25800
-H -3.93200 2.36500 -0.12000
-H -5.12100 1.06900 0.28400
-H -5.58100 2.47800 -0.72200
-N 2.57600 2.67400 -1.19100
-C 4.03600 2.50300 -1.27700
-C 4.54800 3.98300 -1.33000
-O 4.48400 4.50600 -2.45000
-C 4.61500 1.55500 -0.20800
-C 4.39700 1.84400 1.29100
-C 5.11800 0.81700 2.21600
-O 5.90500 0.01400 1.72500
-H 2.22800 3.11100 -0.35400
-H 4.24600 2.05100 -2.26200
-H 4.21700 0.54300 -0.40500
-H 5.69900 1.48400 -0.37800
-H 4.79900 2.83400 1.56300
-H 3.31900 1.86500 1.52300
-N 4.84800 0.84800 3.61000
-C 5.41400 -0.26000 4.39100
-C 3.81800 1.66500 4.16700
-C 2.47300 1.04100 4.46300
-O 1.90700 1.23900 5.53400
-C 4.02900 2.98700 4.42300
-C 5.28700 3.79600 4.22700
-H 5.13500 -0.12500 5.44600
-H 6.51300 -0.27400 4.32600
-H 5.02100 -1.23000 4.04800
-H 3.22800 3.60700 4.83500
-H 6.13200 3.21700 3.83300
-H 5.60400 4.23400 5.18800
-H 5.09400 4.62600 3.52500
-H -0.56447 1.26943 4.65927
-H -5.35308 -0.21768 -1.94873
-H -4.14490 0.31301 -0.99820
-H 3.95767 4.56582 -0.65418
-H 5.58393 3.95768 -1.06333
-H 3.55749 4.55005 -2.73381
-121
-final_systems_pdb/1ay3.pdb
-C -0.47300 0.31900 2.97800
-O -0.92900 1.18500 3.73300
-O -0.80200 0.05800 1.81700
-C 0.69600 -0.54700 3.57500
-N 1.89400 0.28600 3.36000
-C 0.74900 -1.99600 2.97700
-C 1.44800 -2.06900 1.61000
-C 1.38400 -3.06300 3.89000
-O 2.66900 -1.92800 1.51700
-H 0.55100 -0.62800 4.66400
-H 2.40800 0.14500 2.50000
-H -0.31000 -2.30700 2.86300
-H 0.84200 -3.10600 4.84800
-H 2.44000 -2.84100 4.10700
-H 1.32600 -4.05800 3.42300
-N 0.64400 -2.33400 0.51400
-C 1.14400 -2.37800 -0.86100
-C 0.20600 -1.40800 -1.62900
-O -0.47600 -1.79700 -2.57600
-C 1.17600 -3.79000 -1.47900
-C 2.21000 -4.77500 -0.88900
-C 1.82200 -5.51900 0.41100
-N 0.70300 -6.48600 0.25800
-C -0.60100 -6.34900 0.75000
-N -1.00100 -5.20700 1.50100
-N -1.55000 -7.37400 0.49400
-H -0.35300 -2.42400 0.58800
-H 2.15600 -1.94300 -0.88200
-H 0.15900 -4.21400 -1.43200
-H 1.41900 -3.65400 -2.54900
-H 2.43100 -5.54200 -1.65400
-H 3.16300 -4.23800 -0.73400
-H 2.70300 -6.09600 0.74200
-H 1.61800 -4.80700 1.22400
-H 0.81500 -7.34400 -0.24600
-H -0.35800 -4.45600 1.70800
-H -1.94100 -5.10800 1.85600
-H -1.30800 -8.20100 -0.03400
-H -2.50000 -7.31500 0.83100
-N 0.22300 -0.09100 -1.19100
-C 0.23000 2.33600 -1.78300
-C 1.71700 2.18300 -2.13100
-O 2.06300 1.61000 -3.16600
-C -0.49400 0.97800 -1.90100
-C -0.34300 3.43500 -2.70200
-C -5.42300 0.56800 -2.30000
-C -4.42100 1.06400 -1.53700
-C -3.05100 0.92600 -2.12900
-C -1.92300 1.11300 -1.41100
-C -7.04700 2.60700 -3.57800
-C -7.46700 1.12400 -3.53600
-C -6.92800 0.53000 -2.21200
-C -9.10100 4.82700 -6.68700
-C -7.79100 4.37600 -6.88800
-C -7.13600 3.66400 -5.88400
-C -7.76100 3.38300 -4.66500
-C -9.06900 3.84100 -4.47700
-C -9.73800 4.55400 -5.47100
-O -6.99900 0.51200 -4.75500
-C -7.59900 -0.73400 -5.06700
-C -7.63600 1.05800 -0.92700
-C -4.73600 1.79700 -0.24700
-H 0.75900 0.17200 -0.38000
-H 0.13200 2.69300 -0.74100
-H -0.49500 0.70000 -2.96600
-H -1.39200 3.64800 -2.44400
-H 0.22900 4.37000 -2.59100
-H -0.30500 3.13200 -3.76000
-H -5.22600 0.25200 -3.32400
-H -2.91000 0.64100 -3.17600
-H -1.99000 1.37900 -0.35300
-H -5.96400 2.58300 -3.73400
-H -7.17500 3.10000 -2.59600
-H -8.54200 1.01800 -3.55700
-H -7.12600 -0.53700 -2.13200
-H -9.61600 5.38200 -7.46500
-H -7.28400 4.58100 -7.82800
-H -6.11800 3.31900 -6.05500
-H -9.57600 3.63600 -3.53700
-H -10.75500 4.89900 -5.30100
-H -8.69100 -0.64900 -5.20400
-H -7.15300 -1.06200 -6.01700
-H -7.39600 -1.50200 -4.30100
-H -7.28200 0.52400 -0.02500
-H -8.71800 0.85600 -0.99100
-H -7.52000 2.13200 -0.72100
-H -3.85400 2.26900 0.20500
-H -5.18300 1.11700 0.48900
-H -5.45000 2.61000 -0.45200
-N 2.61300 2.70900 -1.21600
-C 4.06600 2.49400 -1.30800
-C 4.62200 3.95900 -1.36400
-O 4.56700 4.48200 -2.48500
-C 4.61700 1.53200 -0.23600
-C 4.40500 1.83500 1.26100
-C 5.09100 0.79300 2.19400
-O 5.87400 -0.02100 1.71300
-H 2.28700 3.18900 -0.39400
-H 4.25900 2.03600 -2.29400
-H 4.18900 0.53100 -0.43000
-H 5.69800 1.42900 -0.40400
-H 4.83700 2.81300 1.53000
-H 3.32600 1.89000 1.49000
-N 4.79700 0.82500 3.58200
-C 5.32200 -0.29900 4.36700
-C 3.77100 1.66000 4.12200
-C 2.42100 1.05000 4.42000
-O 1.87400 1.23000 5.50300
-C 3.99200 2.98200 4.36900
-C 5.26000 3.77800 4.17800
-H 5.02500 -0.16500 5.41700
-H 6.42200 -0.33700 4.32500
-H 4.91600 -1.25800 4.01100
-H 3.19400 3.61200 4.77000
-H 6.10400 3.18600 3.80200
-H 5.56900 4.22400 5.13900
-H 5.08400 4.60000 3.46500
-H -0.58590 1.27861 4.59988
-H 4.05289 4.55966 -0.68561
-H 5.65792 3.90402 -1.10182
-H 3.64063 4.55209 -2.76399
diff --git a/tests/data/scaling/284_2jof_A.xyz b/tests/data/scaling/284_2jof_A.xyz
new file mode 100644
index 00000000..a1f3f4ed
--- /dev/null
+++ b/tests/data/scaling/284_2jof_A.xyz
@@ -0,0 +1,286 @@
+284
+284_2jof_A
+N 20.721116 5.940907 -2.525531
+C 22.019145 6.670085 -2.645757
+C 23.208072 5.706862 -2.605804
+O 23.147178 4.678317 -1.933549
+C 22.183805 7.780327 -1.579129
+C 21.036744 8.809485 -1.531576
+O 20.049415 8.667871 -2.293186
+O 21.120589 9.762794 -0.721604
+H 20.607581 5.277709 -3.278779
+H 20.671415 5.437729 -1.651206
+H 19.956821 6.600040 -2.564231
+H 22.034853 7.157173 -3.620743
+H 22.269740 7.313606 -0.597861
+H 23.115578 8.311520 -1.773379
+N 24.304600 6.032788 -3.297632
+C 25.448418 5.129642 -3.485455
+C 26.150184 4.737329 -2.169698
+O 26.539786 3.583486 -1.999020
+C 26.423693 5.800723 -4.460675
+H 24.315031 6.901416 -3.812876
+H 25.089123 4.211883 -3.951002
+H 27.246041 5.120990 -4.683862
+H 25.910428 6.039703 -5.392100
+H 26.824944 6.716271 -4.026073
+N 26.275308 5.665962 -1.213528
+C 26.872797 5.385970 0.101458
+C 25.996749 4.449675 0.953643
+O 26.506162 3.520648 1.579438
+C 27.155993 6.711757 0.819599
+C 27.786641 6.541024 2.189285
+C 27.024484 6.767145 3.352765
+C 29.132080 6.134910 2.296894
+C 27.607284 6.588438 4.621727
+C 29.714949 5.945771 3.564881
+C 28.950524 6.168035 4.731491
+O 29.502590 5.982969 5.960979
+H 25.965638 6.605879 -1.415422
+H 27.827153 4.881541 -0.049745
+H 27.828503 7.308450 0.203324
+H 26.224101 7.267998 0.920990
+H 25.992713 7.076646 3.274936
+H 29.718001 5.964336 1.405825
+H 27.029583 6.762770 5.517425
+H 30.743866 5.627478 3.645031
+H 30.434389 5.759592 5.902222
+N 24.669390 4.623502 0.915143
+C 23.725982 3.711527 1.568917
+C 23.746870 2.312243 0.924125
+O 23.773081 1.307696 1.633494
+C 22.326915 4.336016 1.528576
+H 24.297183 5.394422 0.379189
+H 24.016428 3.599370 2.613508
+H 21.625650 3.691303 2.058370
+H 22.342417 5.311419 2.014841
+H 21.991475 4.450849 0.497851
+N 23.820486 2.235613 -0.409795
+C 24.013877 0.978850 -1.144728
+C 25.327618 0.282311 -0.735705
+O 25.309656 -0.903135 -0.403427
+C 23.918030 1.276404 -2.651876
+C 24.296987 0.110131 -3.581846
+C 25.626624 0.352468 -4.298517
+O 26.709316 0.222367 -3.742587
+N 25.603273 0.740576 -5.557284
+H 23.741705 3.091704 -0.939890
+H 23.200457 0.299482 -0.889942
+H 22.886729 1.557463 -2.865261
+H 24.539697 2.138124 -2.894899
+H 24.342449 -0.829990 -3.032117
+H 23.513391 0.003741 -4.332021
+H 24.724467 0.862310 -6.039963
+H 26.481779 0.907891 -6.026675
+N 26.440067 1.020915 -0.652171
+C 27.726347 0.502742 -0.172871
+C 27.647660 -0.025214 1.273053
+O 28.120883 -1.131225 1.543056
+C 28.797503 1.588625 -0.344533
+C 30.131040 1.284864 0.264042
+C 31.126513 0.583206 -0.322989
+C 30.624449 1.632261 1.595595
+N 32.191417 0.469820 0.547679
+C 31.943336 1.106182 1.740991
+C 30.102434 2.359881 2.686644
+C 32.705939 1.292234 2.902457
+C 30.855410 2.544694 3.863411
+C 32.155690 2.019392 3.970815
+H 26.407087 1.975762 -0.979705
+H 28.012581 -0.343068 -0.797996
+H 28.933463 1.781761 -1.408638
+H 28.438280 2.513142 0.107484
+H 31.088319 0.168312 -1.319385
+H 33.052666 -0.006239 0.320260
+H 29.119577 2.799048 2.599902
+H 33.703141 0.882630 2.967378
+H 30.440643 3.113147 4.682697
+H 32.732580 2.183498 4.868963
+N 26.979074 0.693622 2.187458
+C 26.717227 0.219587 3.554519
+C 25.891881 -1.080867 3.577175
+O 26.274095 -2.030758 4.263826
+C 26.004045 1.310077 4.379412
+C 26.887898 2.477924 4.854933
+C 26.001053 3.529229 5.520474
+C 27.935617 2.034087 5.878435
+H 26.644845 1.608850 1.921471
+H 27.671206 -0.013290 4.027578
+H 25.180550 1.712072 3.789200
+H 25.568438 0.842838 5.262612
+H 27.392375 2.939017 4.005818
+H 25.312359 3.944955 4.784966
+H 25.435894 3.083307 6.338915
+H 26.619241 4.336122 5.913991
+H 28.487248 2.903542 6.235995
+H 27.452998 1.544237 6.724145
+H 28.646781 1.348133 5.418205
+N 24.790659 -1.156030 2.815453
+C 23.923140 -2.350386 2.738802
+C 24.612651 -3.558661 2.086647
+O 24.347315 -4.694695 2.482638
+C 22.605705 -2.001492 2.018264
+C 21.469233 -1.617022 2.982269
+C 21.745269 -0.383155 3.855874
+C 20.532494 -0.113864 4.756019
+N 20.761025 1.042753 5.663313
+H 24.528403 -0.338006 2.284267
+H 23.684392 -2.674111 3.751867
+H 22.766457 -1.202396 1.294586
+H 22.267122 -2.875661 1.462120
+H 20.573168 -1.430123 2.390456
+H 21.267440 -2.468108 3.632684
+H 22.622693 -0.557980 4.478507
+H 21.919398 0.481689 3.215699
+H 19.664489 0.074502 4.124205
+H 20.328453 -1.009127 5.343361
+H 19.951490 1.207553 6.244341
+H 21.544659 0.879428 6.279222
+H 20.938170 1.891213 5.144820
+N 25.539386 -3.331081 1.156001
+C 26.425679 -4.364788 0.597325
+C 27.480354 -4.887704 1.601909
+O 28.098164 -5.927877 1.352622
+C 27.111156 -3.840193 -0.678092
+C 26.165762 -3.587174 -1.870643
+O 26.608162 -2.908127 -2.829868
+O 25.031741 -4.126867 -1.909540
+H 25.639386 -2.385190 0.816309
+H 25.818136 -5.225098 0.316494
+H 27.647152 -2.921378 -0.440203
+H 27.850771 -4.574670 -0.996872
+N 27.673674 -4.203628 2.738451
+C 28.553486 -4.610857 3.843972
+C 29.449229 -3.498042 4.408081
+O 30.116098 -3.712642 5.425735
+H 27.123406 -3.368029 2.876582
+H 27.933204 -4.984134 4.658843
+H 29.206765 -5.420639 3.519040
+N 29.483962 -2.318006 3.782290
+C 30.320098 -1.192471 4.204571
+C 31.818535 -1.540271 4.152315
+O 32.273781 -2.108405 3.154061
+H 28.954301 -2.209725 2.929157
+H 30.143113 -0.342570 3.545456
+H 30.024450 -0.905299 5.213637
+N 32.598171 -1.282051 5.223658
+C 34.010997 -1.673000 5.300763
+C 34.257805 -3.179782 5.096071
+O 35.334423 -3.575819 4.643612
+C 34.479165 -1.223764 6.689985
+C 33.537531 -0.071754 7.030522
+C 32.221305 -0.530482 6.411548
+H 34.563799 -1.117840 4.542930
+H 34.338319 -2.027044 7.413182
+H 35.520141 -0.900755 6.678379
+H 33.449218 0.077175 8.106682
+H 33.878865 0.839549 6.539480
+H 31.695385 -1.187896 7.103877
+H 31.603544 0.333918 6.168060
+N 33.254120 -4.023141 5.377226
+C 33.309629 -5.486035 5.193055
+C 33.443022 -5.905074 3.719526
+O 33.950961 -6.989830 3.428598
+C 32.046797 -6.167700 5.750478
+O 31.596963 -5.593510 6.968696
+H 32.402284 -3.630249 5.751550
+H 34.172289 -5.872545 5.735761
+H 31.243169 -6.093902 5.017781
+H 32.262137 -7.224837 5.906042
+H 30.984337 -4.894194 6.729432
+N 32.988467 -5.060316 2.784230
+C 32.975929 -5.332410 1.336811
+C 34.352770 -5.190668 0.661811
+O 34.500508 -5.548437 -0.507710
+C 31.975486 -4.392266 0.645261
+O 30.705659 -4.432420 1.274081
+H 32.577949 -4.187392 3.083528
+H 32.640436 -6.357011 1.176365
+H 32.355585 -3.371603 0.688670
+H 31.867907 -4.678826 -0.400883
+H 30.269034 -5.260189 1.060165
+N 35.358076 -4.640496 1.355249
+C 36.726005 -4.409633 0.858487
+C 36.868403 -3.205075 -0.086071
+O 37.803097 -2.412270 0.059337
+H 35.165820 -4.359781 2.306215
+H 37.387683 -4.255881 1.710921
+H 37.065771 -5.297354 0.324994
+N 35.914960 -3.022366 -1.010565
+C 35.768781 -1.823137 -1.860266
+C 35.598557 -0.542227 -1.011545
+O 34.768941 -0.551020 -0.097181
+C 34.612265 -2.002146 -2.872523
+C 33.274131 -2.472595 -2.266753
+C 32.176578 -2.694715 -3.317231
+N 31.377084 -1.472360 -3.568111
+C 30.055830 -1.357078 -3.519331
+N 29.280801 -2.361195 -3.240043
+N 29.478140 -0.215210 -3.739748
+H 35.229034 -3.758732 -1.096424
+H 36.681738 -1.731957 -2.448729
+H 34.456193 -1.060898 -3.399593
+H 34.926434 -2.742046 -3.608699
+H 33.439159 -3.432002 -1.776444
+H 32.921116 -1.763850 -1.517647
+H 32.626710 -3.039145 -4.248284
+H 31.536701 -3.498040 -2.952091
+H 31.892273 -0.643767 -3.829102
+H 29.689350 -3.274376 -3.101146
+H 28.276477 -2.263559 -3.196488
+H 30.017745 0.596315 -4.004995
+H 28.471048 -0.149953 -3.699653
+N 36.325328 0.559098 -1.293614
+C 36.153669 1.837273 -0.593454
+C 34.753988 2.461419 -0.776768
+O 34.101818 2.208722 -1.798506
+C 37.234256 2.770637 -1.154177
+C 38.306942 1.813591 -1.659870
+C 37.485225 0.635378 -2.171382
+H 36.346920 1.665139 0.465379
+H 36.839986 3.341502 -1.994876
+H 37.627423 3.441943 -0.390720
+H 38.909876 2.260068 -2.450583
+H 38.934405 1.492000 -0.828620
+H 37.157040 0.823091 -3.193714
+H 38.095608 -0.266451 -2.124096
+N 34.295223 3.311446 0.163984
+C 33.041496 4.050660 0.025548
+C 33.089633 5.081518 -1.121732
+O 34.150078 5.667115 -1.380918
+C 32.819905 4.748752 1.369872
+C 34.230785 4.911705 1.930300
+C 34.964254 3.679529 1.404760
+H 32.233009 3.340216 -0.146811
+H 32.316916 5.709580 1.260727
+H 32.242777 4.098088 2.026880
+H 34.687431 5.811818 1.518748
+H 34.230583 4.944381 3.019810
+H 36.014738 3.920036 1.241257
+H 34.876173 2.863674 2.122201
+N 31.952996 5.358146 -1.790848
+C 31.841826 6.450885 -2.756849
+C 31.920135 7.832580 -2.076714
+O 31.495521 8.005320 -0.927068
+C 30.498941 6.234737 -3.457887
+C 29.655402 5.539287 -2.391286
+C 30.669296 4.689474 -1.628975
+H 32.642074 6.376019 -3.493127
+H 30.045896 7.170362 -3.785698
+H 30.637989 5.562788 -4.304797
+H 29.222307 6.283729 -1.723201
+H 28.879473 4.918897 -2.839787
+H 30.382066 4.617762 -0.579946
+H 30.722461 3.694614 -2.071166
+N 32.454703 8.823006 -2.803208
+C 32.615519 10.221231 -2.351557
+C 31.282730 10.943538 -2.116609
+O 30.381658 10.863059 -2.985004
+C 33.456116 11.017685 -3.351227
+O 34.724913 10.399343 -3.505341
+O 31.155682 11.624616 -1.072747
+H 32.794635 8.596916 -3.727017
+H 33.143609 10.220318 -1.398033
+H 32.939379 11.061522 -4.309957
+H 33.579996 12.034765 -2.979339
+H 35.251300 10.928861 -4.108770
diff --git a/tests/data/scaling/71_1jrs_leupeptin.xyz b/tests/data/scaling/71_1jrs_leupeptin.xyz
deleted file mode 100644
index 50be8be6..00000000
--- a/tests/data/scaling/71_1jrs_leupeptin.xyz
+++ /dev/null
@@ -1,73 +0,0 @@
-71
-final_systems_pdb/1jrs_leupeptin.pdb
-C 55.54100 -13.88300 9.68300
-O 56.03100 -12.96200 9.00200
-C 55.71300 -15.34100 9.27300
-N 54.74700 -13.68800 10.74600
-C 54.57800 -12.35400 11.27300
-C 55.45700 -12.27200 12.50000
-O 56.21300 -11.32000 12.63100
-C 53.14100 -12.03100 11.67800
-C 52.10100 -11.74800 10.58300
-C 50.89800 -11.11300 11.26100
-C 52.60500 -10.76600 9.52300
-H 54.30500 -14.45100 11.16300
-N 55.39500 -13.29000 13.37400
-C 56.18600 -13.33300 14.60300
-C 57.68100 -13.38600 14.35700
-O 58.17600 -14.16700 13.52500
-C 55.82500 -14.56000 15.46700
-C 54.57300 -14.59400 16.35000
-C 53.31100 -14.42100 15.50800
-C 54.51000 -15.93600 17.07200
-H 54.88400 -14.07500 13.11900
-N 58.39700 -12.58600 15.13200
-C 59.83100 -12.55600 15.04300
-C 60.45400 -13.32300 16.23900
-O 59.52200 -14.35900 16.58600
-C 60.23500 -11.08500 14.97600
-C 59.79100 -10.53300 13.65700
-C 60.20700 -9.09000 13.47800
-N 59.73800 -8.66600 12.16000
-C 59.94700 -7.43500 11.65600
-N 60.63800 -6.53800 12.36600
-N 59.47900 -7.09000 10.43700
-H 57.96100 -11.98200 15.76900
-H 59.24100 -9.30500 11.61000
-H 61.00300 -6.77200 13.26700
-H 59.63300 -6.16600 10.08400
-H 58.95100 -7.74700 9.90100
-H 60.77600 -5.62000 11.99800
-H 56.35855 -15.39830 8.42160
-H 54.75867 -15.75691 9.02565
-H 56.14252 -15.89126 10.08395
-H 54.83737 -11.64944 10.51062
-H 52.78055 -12.86440 12.24407
-H 53.22540 -11.09902 12.19683
-H 51.87456 -12.67105 10.09147
-H 51.19463 -10.19819 11.73008
-H 50.50992 -11.78301 11.99949
-H 50.14255 -10.91076 10.53073
-H 52.84021 -9.83068 9.98641
-H 51.84501 -10.61709 8.78467
-H 53.48217 -11.16362 9.05678
-H 55.94526 -12.42081 15.10783
-H 56.65660 -14.72042 16.12092
-H 55.59559 -15.29621 14.72520
-H 54.62777 -13.79135 17.05545
-H 53.24417 -15.21831 14.79755
-H 53.35271 -13.48514 14.99097
-H 52.45178 -14.43833 16.14545
-H 54.45571 -16.72597 16.35235
-H 53.64281 -15.96375 17.69819
-H 55.38728 -16.05975 17.67198
-H 60.19839 -13.05230 14.16915
-H 60.59802 -12.66194 17.06795
-H 61.40957 -13.73070 15.98296
-H 58.66669 -13.96172 16.81298
-H 59.76479 -10.54448 15.77076
-H 61.29608 -10.99007 15.07604
-H 60.22615 -11.11772 12.87365
-H 58.72237 -10.57555 13.62366
-H 59.76183 -8.48297 14.23842
-H 61.26944 -8.98842 13.55422
diff --git a/tests/data/scaling/748_1r0r_I.xyz b/tests/data/scaling/748_1r0r_I.xyz
new file mode 100644
index 00000000..8702076e
--- /dev/null
+++ b/tests/data/scaling/748_1r0r_I.xyz
@@ -0,0 +1,750 @@
+748
+748_1r0r_I
+N 33.830557 -9.376279 44.912047
+H 34.590995 -9.931998 45.276756
+H 32.994299 -9.941334 44.950585
+H 34.042578 -9.180565 43.944139
+C 33.670752 -8.111275 45.702491
+H 34.589732 -7.532764 45.608134
+C 33.478491 -8.432359 47.188559
+O 32.596488 -9.213848 47.536917
+C 32.508025 -7.211109 45.201254
+H 31.563618 -7.737306 45.340214
+C 32.435660 -5.879391 45.967259
+H 33.376083 -5.337623 45.866289
+H 31.630752 -5.262831 45.567160
+H 32.224348 -6.048012 47.023206
+C 32.637136 -6.854382 43.713727
+H 33.590164 -6.361415 43.521833
+H 32.551262 -7.742954 43.088293
+H 31.831512 -6.176814 43.430924
+N 34.277751 -7.830252 48.074589
+H 35.006375 -7.211005 47.749405
+C 34.078450 -7.923649 49.529285
+H 33.835680 -8.953824 49.789867
+C 32.917151 -7.017422 49.983659
+O 33.015518 -5.788854 49.918227
+C 35.389769 -7.572277 50.251112
+H 36.162648 -8.261971 49.911876
+H 35.692492 -6.565251 49.964132
+C 35.307722 -7.649164 51.790180
+O 34.275744 -8.097203 52.351575
+O 36.302958 -7.266487 52.449121
+N 31.830783 -7.636606 50.456553
+H 31.814399 -8.645815 50.420074
+C 30.670233 -6.969265 51.055264
+H 30.844369 -5.893267 51.057353
+C 30.457175 -7.366889 52.535477
+O 29.354680 -7.221216 53.060412
+C 29.426913 -7.232518 50.186100
+H 28.553948 -6.806101 50.680270
+H 29.267848 -8.309522 50.132599
+S 29.466236 -6.588090 48.485522
+N 31.478932 -7.879362 53.232374
+H 32.383606 -7.950377 52.788949
+C 31.331213 -8.447355 54.588671
+H 30.542083 -9.198059 54.546027
+C 30.912371 -7.440562 55.682249
+O 30.339909 -7.850429 56.694379
+C 32.617192 -9.179001 54.992900
+H 32.770557 -10.027684 54.326329
+H 32.505455 -9.557616 56.008906
+O 33.749328 -8.333142 54.925237
+H 33.962266 -8.230470 53.994799
+N 31.126590 -6.132408 55.486150
+H 31.660373 -5.863335 54.672041
+C 30.656607 -5.065520 56.395321
+H 30.739999 -5.423912 57.421336
+C 29.169164 -4.675318 56.217475
+O 28.638184 -3.900696 57.018285
+C 31.561861 -3.822645 56.241598
+H 30.948229 -2.923155 56.191850
+H 32.124960 -3.874204 55.309739
+C 32.532206 -3.650945 57.417459
+H 31.952872 -3.551831 58.335419
+H 33.078787 -2.718099 57.279081
+C 33.537352 -4.811459 57.546935
+O 33.431339 -5.601735 58.517823
+O 34.467995 -4.909875 56.710343
+N 28.487740 -5.177185 55.183954
+H 28.947489 -5.864085 54.603524
+C 27.090249 -4.853327 54.853210
+H 26.882915 -3.842181 55.203490
+C 26.090140 -5.795683 55.567775
+O 26.485457 -6.889772 55.990949
+C 26.960316 -4.837075 53.319507
+H 27.350016 -5.765538 52.902145
+H 25.913997 -4.796945 53.016686
+C 27.683845 -3.653159 52.703996
+C 29.069321 -3.708751 52.450566
+H 29.623444 -4.608692 52.672949
+C 26.974242 -2.468840 52.436495
+H 25.914917 -2.410532 52.638574
+C 29.745002 -2.588006 51.930966
+H 30.807271 -2.636329 51.742153
+C 27.646041 -1.345276 51.924911
+H 27.100577 -0.431943 51.738658
+C 29.032679 -1.397982 51.670947
+O 29.677546 -0.302794 51.186428
+H 30.631232 -0.409803 51.211624
+N 24.800489 -5.415315 55.725718
+C 24.120669 -4.230389 55.181861
+H 24.359362 -4.094458 54.127040
+C 24.436641 -2.916723 55.918889
+O 24.823680 -2.914780 57.090521
+C 22.627432 -4.563356 55.266223
+H 22.336411 -5.145723 54.392004
+H 22.002239 -3.674217 55.347872
+C 22.536438 -5.436908 56.514196
+H 21.672645 -6.100861 56.480560
+H 22.500987 -4.806083 57.402401
+C 23.850601 -6.215838 56.490817
+H 23.707964 -7.179607 56.002040
+H 24.207327 -6.372766 57.508769
+N 24.226112 -1.794056 55.217457
+H 23.925011 -1.908961 54.260254
+C 24.286275 -0.410971 55.732875
+H 24.078863 -0.420195 56.802921
+C 23.209867 0.440445 55.029712
+O 23.307395 0.618823 53.814926
+C 25.691853 0.188419 55.494008
+H 25.649352 1.262510 55.674624
+H 25.962045 0.046814 54.447560
+C 26.818650 -0.393386 56.366558
+H 26.878500 -1.471926 56.220722
+H 27.761722 0.037822 56.030736
+C 26.639714 -0.061580 57.858858
+H 26.607206 1.022565 57.966905
+H 25.698459 -0.464164 58.233113
+C 27.785888 -0.592281 58.730402
+H 28.738492 -0.310578 58.281746
+H 27.721376 -0.101026 59.701285
+N 27.713532 -2.066277 58.924179
+H 27.907290 -2.570929 58.071017
+H 28.395708 -2.372241 59.603243
+H 26.802638 -2.351767 59.254131
+N 22.172501 0.944418 55.730329
+C 21.000609 1.546153 55.080590
+H 20.616856 0.867020 54.319267
+C 21.297052 2.896042 54.406109
+O 20.709949 3.205470 53.366423
+C 19.950191 1.681265 56.188455
+H 19.311059 2.553418 56.050758
+H 19.346411 0.774466 56.224027
+C 20.778811 1.784398 57.466784
+H 21.121364 2.810249 57.602391
+H 20.219922 1.446802 58.339581
+C 21.969640 0.875807 57.171803
+H 22.846808 1.224695 57.716742
+H 21.728039 -0.148436 57.455802
+N 22.215190 3.689193 54.968572
+H 22.658989 3.373672 55.819216
+C 22.717750 4.922710 54.363813
+H 21.924989 5.373375 53.766708
+C 23.922791 4.655028 53.438764
+O 24.819241 3.878938 53.781705
+C 23.070340 5.910505 55.481544
+H 22.186809 6.112812 56.086974
+H 23.854971 5.496926 56.115112
+H 23.420975 6.846235 55.046153
+N 23.966496 5.352522 52.299170
+H 23.208187 5.992133 52.109528
+C 25.060012 5.320207 51.320276
+H 25.955191 4.912217 51.789637
+C 25.413859 6.729505 50.816598
+O 24.583523 7.643369 50.843692
+C 24.676228 4.422258 50.130057
+H 23.718302 4.760443 49.734945
+H 25.414467 4.554553 49.339104
+S 24.559257 2.646322 50.475049
+N 26.635394 6.893824 50.299683
+H 27.274957 6.112126 50.296893
+C 27.023656 8.077254 49.511385
+H 26.756721 8.971741 50.074182
+C 26.267154 8.118641 48.175731
+O 25.882518 7.081447 47.626214
+C 28.542092 8.119115 49.257445
+H 28.770475 8.994954 48.650117
+O 28.966393 6.963230 48.569789
+H 29.913404 7.040474 48.432655
+C 29.346204 8.212165 50.553021
+H 29.208102 7.314703 51.156006
+H 29.020445 9.081462 51.124253
+H 30.404670 8.326756 50.319319
+N 26.059935 9.328157 47.642241
+H 26.380317 10.137858 48.153944
+C 25.347841 9.576070 46.377730
+H 24.893584 8.641649 46.048174
+C 26.284840 9.955660 45.212140
+O 25.831678 10.459495 44.182734
+C 24.201517 10.580226 46.622849
+H 24.615650 11.465151 47.106071
+H 23.778925 10.892372 45.667820
+C 23.054841 10.017613 47.487993
+H 23.457739 9.587606 48.404980
+C 22.092078 11.140307 47.872705
+H 21.287136 10.740129 48.489170
+H 21.669292 11.595716 46.977186
+H 22.625546 11.898137 48.446469
+C 22.248657 8.944816 46.749573
+H 21.404366 8.628698 47.362223
+H 22.869833 8.070616 46.554604
+H 21.875417 9.340226 45.804882
+N 27.588713 9.677288 45.335069
+H 27.910221 9.268218 46.200743
+C 28.504019 9.663686 44.186320
+H 28.440638 10.623693 43.674002
+C 28.089654 8.551000 43.208251
+O 28.026733 7.376899 43.587580
+C 29.958975 9.472039 44.654183
+H 30.038161 8.530722 45.198016
+H 30.221982 10.286793 45.328798
+C 30.946462 9.452175 43.472853
+H 30.926452 10.426415 42.984428
+H 30.622399 8.709370 42.743931
+C 32.392426 9.117732 43.887024
+O 32.850325 9.519088 44.984431
+O 33.100233 8.450793 43.093104
+N 27.823071 8.907388 41.949053
+H 27.869117 9.883146 41.692386
+C 27.525280 7.935705 40.898671
+H 26.978703 7.104623 41.344380
+C 28.827536 7.379680 40.297480
+O 29.560585 8.079875 39.591508
+C 26.596079 8.569658 39.857154
+H 27.138717 9.336941 39.304957
+H 25.775480 9.062536 40.378489
+C 25.990384 7.569845 38.891208
+C 26.353397 7.579111 37.530284
+H 27.083871 8.288485 37.170286
+C 25.034201 6.645173 39.357605
+H 24.745665 6.644663 40.398350
+C 25.755522 6.670755 36.634142
+H 26.031532 6.684650 35.590100
+C 24.441302 5.730922 38.466544
+H 23.700278 5.026153 38.813796
+C 24.798501 5.743033 37.102947
+O 24.207585 4.866271 36.247776
+H 24.346972 5.115432 35.331211
+N 29.110377 6.109933 40.601430
+H 28.431520 5.628706 41.173863
+C 30.267403 5.321004 40.147076
+H 30.638275 5.728678 39.206672
+C 29.780786 3.879187 39.892180
+O 30.020511 2.997781 40.720963
+C 31.397536 5.428636 41.195226
+H 31.553268 6.477769 41.446557
+H 31.104746 4.905382 42.105489
+C 32.722642 4.856531 40.661345
+H 32.535884 3.897626 40.177894
+H 33.131762 5.536342 39.913962
+C 33.767173 4.618465 41.759377
+H 34.631341 4.145715 41.292663
+H 33.355765 3.928317 42.495952
+N 34.187069 5.860500 42.436857
+H 33.565154 6.655967 42.413216
+C 35.292888 6.053303 43.129234
+N 36.213801 5.140736 43.271580
+H 37.047892 5.329998 43.808765
+H 36.082697 4.236953 42.840204
+N 35.471206 7.202554 43.701324
+H 36.298029 7.406777 44.244232
+H 34.719908 7.871341 43.609805
+N 28.991272 3.656518 38.822546
+C 28.084607 2.514114 38.728039
+H 27.460763 2.525605 39.621785
+C 28.764610 1.139518 38.648770
+O 29.873888 0.997740 38.130445
+C 27.187703 2.781852 37.513535
+H 26.261578 3.250783 37.845943
+H 26.972165 1.874085 36.949973
+C 27.992256 3.772688 36.676347
+H 27.352066 4.394681 36.050744
+H 28.717520 3.235670 36.065037
+C 28.728218 4.587086 37.734323
+H 29.650898 4.992512 37.319124
+H 28.084791 5.391959 38.089683
+N 28.049605 0.119095 39.130900
+H 27.152822 0.350202 39.533980
+C 28.369412 -1.311110 39.033518
+H 29.278407 -1.460657 38.450885
+C 27.213538 -2.034331 38.318768
+O 26.050680 -1.834005 38.675621
+C 28.559666 -1.913158 40.446072
+H 27.778862 -1.528322 41.102080
+H 28.397729 -2.987982 40.364637
+C 29.932294 -1.720413 41.123247
+H 30.709047 -2.146536 40.488291
+C 30.277927 -0.265522 41.435280
+H 30.523210 0.259397 40.512028
+H 29.434419 0.225691 41.920357
+H 31.151919 -0.213371 42.084522
+C 29.935994 -2.454826 42.464209
+H 29.700842 -3.509726 42.322831
+H 29.186158 -2.014159 43.121214
+H 30.918427 -2.380641 42.930493
+N 27.510016 -2.907661 37.355714
+H 28.476448 -3.041670 37.094650
+C 26.518137 -3.775005 36.721923
+H 25.537369 -3.304199 36.789265
+C 26.441519 -5.134332 37.433977
+O 27.426686 -5.875248 37.474861
+C 26.842859 -3.938121 35.233345
+H 26.891875 -2.955260 34.764643
+H 27.818751 -4.413031 35.132370
+S 25.615096 -4.946670 34.363549
+N 25.278764 -5.480409 37.987659
+H 24.496651 -4.847457 37.899480
+C 25.033188 -6.770411 38.637166
+H 25.858350 -6.999120 39.311631
+H 24.122753 -6.693709 39.231577
+C 24.860995 -7.935486 37.651825
+O 24.572520 -7.740099 36.470113
+N 25.013182 -9.169292 38.139238
+H 25.336702 -9.272513 39.090438
+C 24.809043 -10.410980 37.370243
+H 25.430346 -10.369366 36.475618
+C 23.354554 -10.616370 36.910751
+O 23.103976 -11.326822 35.936816
+C 25.281267 -11.603352 38.211927
+H 26.331799 -11.450931 38.459420
+H 25.197971 -12.519819 37.627759
+O 24.534132 -11.731195 39.413955
+H 23.788626 -12.311443 39.243245
+N 22.397878 -9.954301 37.567701
+H 22.682462 -9.388288 38.354304
+C 20.994618 -9.824079 37.146258
+H 20.665407 -10.779738 36.738293
+C 20.768852 -8.750743 36.050680
+O 19.627568 -8.496341 35.655618
+C 20.127900 -9.511800 38.375616
+H 19.081608 -9.632341 38.094826
+H 20.342302 -10.246429 39.151795
+C 20.328791 -8.097335 38.957646
+O 21.338494 -7.423310 38.634105
+O 19.444250 -7.676719 39.742470
+N 21.843514 -8.112845 35.568919
+H 22.733767 -8.348663 35.983574
+C 21.859479 -7.015076 34.599361
+H 22.909493 -6.736563 34.509895
+C 21.160254 -5.712873 35.068440
+O 20.797136 -4.874704 34.237747
+C 21.417031 -7.542883 33.216686
+H 20.329437 -7.607034 33.183215
+H 21.818609 -8.545140 33.067305
+C 21.894324 -6.687137 32.053623
+O 21.117783 -6.077131 31.330800
+N 23.185937 -6.638898 31.807837
+H 23.501480 -6.101444 31.013060
+H 23.836625 -7.171836 32.367015
+N 20.993395 -5.502003 36.385252
+H 21.259077 -6.236365 37.025745
+C 20.637751 -4.193638 36.969686
+H 20.017142 -3.653962 36.254356
+C 21.891456 -3.346400 37.236071
+O 22.911026 -3.860409 37.699280
+C 19.799411 -4.403118 38.244750
+H 18.953301 -5.044948 37.999289
+H 20.402288 -4.899271 39.005325
+C 19.267368 -3.079886 38.817689
+H 20.096037 -2.514002 39.243345
+H 18.815475 -2.497571 38.014693
+C 18.213176 -3.312753 39.906414
+H 18.647987 -3.896299 40.717902
+H 17.375170 -3.863635 39.479356
+C 17.720820 -1.962604 40.443807
+H 17.386311 -1.354788 39.603112
+H 18.556623 -1.446371 40.916076
+N 16.605685 -2.129102 41.415219
+H 15.816391 -2.595449 40.991383
+H 16.890317 -2.668082 42.220569
+H 16.280968 -1.232635 41.748400
+N 21.816232 -2.038669 36.967344
+H 20.944889 -1.674923 36.608801
+C 22.866540 -1.079272 37.362278
+H 23.830798 -1.587311 37.347908
+C 22.622359 -0.562129 38.783100
+O 21.534398 -0.070909 39.090621
+C 22.975941 0.098745 36.381426
+H 22.029088 0.636951 36.337786
+O 23.296859 -0.384317 35.096221
+H 22.498691 -0.773558 34.731498
+C 24.087951 1.073721 36.765518
+H 25.019200 0.529250 36.921811
+H 23.824375 1.609196 37.677600
+H 24.220967 1.807443 35.970497
+N 23.650439 -0.624472 39.628847
+H 24.505253 -1.048021 39.297173
+C 23.690307 -0.046231 40.975823
+H 22.686448 0.255589 41.274605
+C 24.588420 1.196273 40.990777
+O 25.640142 1.197050 40.353951
+C 24.174883 -1.117270 41.961942
+H 25.158286 -1.471129 41.652417
+H 24.280422 -0.672112 42.951283
+C 23.223763 -2.293991 42.056460
+C 23.423629 -3.439414 41.259589
+H 24.271560 -3.494770 40.592995
+C 22.095592 -2.206499 42.894425
+H 21.931324 -1.323076 43.493576
+C 22.502179 -4.502664 41.311827
+H 22.639267 -5.380922 40.698419
+C 21.165457 -3.261300 42.937536
+H 20.295742 -3.186182 43.573422
+C 21.374536 -4.418198 42.154956
+O 20.488403 -5.446923 42.211690
+H 19.770859 -5.275438 42.825961
+N 24.189289 2.253048 41.707859
+H 23.315561 2.194171 42.211084
+C 24.830127 3.575928 41.619053
+H 24.821661 3.902327 40.579104
+H 24.247499 4.286146 42.205768
+C 26.277177 3.633440 42.120452
+O 27.078028 4.390965 41.576037
+N 26.625896 2.813947 43.116007
+H 25.893607 2.251383 43.525124
+C 27.988615 2.589156 43.615351
+H 28.652189 2.452975 42.761402
+C 28.065755 1.292704 44.452724
+O 27.051718 0.626352 44.682889
+C 28.467252 3.832857 44.402652
+H 28.561068 4.666727 43.706980
+H 29.462419 3.664387 44.814191
+C 27.549660 4.246248 45.544968
+O 27.204492 3.452532 46.410875
+N 27.165983 5.499442 45.589924
+H 26.606898 5.815938 46.369257
+H 27.467153 6.143797 44.872842
+N 29.266546 0.942998 44.939828
+H 30.056736 1.519496 44.688129
+C 29.536717 -0.264734 45.749941
+H 29.349744 -1.143490 45.132747
+C 28.627734 -0.401903 46.977611
+O 28.205991 -1.511393 47.284446
+C 31.028895 -0.274558 46.137023
+H 31.623380 -0.209496 45.225730
+H 31.249030 0.597067 46.753392
+C 31.442103 -1.546615 46.898050
+H 31.176136 -2.425318 46.310477
+H 30.917287 -1.586494 47.852554
+C 32.951734 -1.556785 47.170410
+H 33.486717 -1.607488 46.222081
+H 33.230555 -0.637389 47.685261
+C 33.328314 -2.762394 48.042178
+H 32.763042 -2.710850 48.972726
+H 33.034484 -3.677769 47.528510
+N 34.787443 -2.783793 48.339639
+H 35.024984 -3.568578 48.929377
+H 35.337315 -2.853849 47.495341
+H 35.075784 -1.945491 48.823595
+N 28.263092 0.698833 47.636471
+H 28.623922 1.588359 47.322392
+C 27.358365 0.664732 48.791895
+H 27.742295 -0.073919 49.495521
+C 25.938370 0.208016 48.406811
+O 25.375900 -0.680742 49.050298
+C 27.392569 2.032491 49.487967
+H 28.433371 2.255654 49.722548
+H 27.035351 2.802492 48.804159
+S 26.456773 2.162806 51.035719
+N 25.391119 0.726086 47.296882
+H 25.909617 1.429345 46.790237
+C 24.111266 0.256169 46.746311
+H 23.348429 0.327682 47.521596
+C 24.190180 -1.225999 46.324177
+O 23.315196 -2.020677 46.671486
+C 23.691750 1.137560 45.548449
+H 22.694955 0.832906 45.229559
+H 24.375467 0.961850 44.717932
+C 23.648372 2.638140 45.805068
+O 24.160993 3.421954 45.022864
+N 23.041875 3.092224 46.878800
+H 23.001399 4.093429 47.005486
+H 22.569072 2.468247 47.516928
+N 25.265155 -1.606795 45.622592
+H 25.939677 -0.900948 45.363932
+C 25.494239 -2.981281 45.164709
+H 24.647610 -3.294776 44.553938
+C 25.602598 -3.983229 46.327248
+O 24.901934 -4.991446 46.331778
+C 26.749666 -3.006248 44.282727
+H 27.560072 -2.510917 44.817505
+H 26.559601 -2.435732 43.373613
+C 27.211449 -4.399282 43.903413
+C 26.564212 -5.106958 42.872610
+H 25.751822 -4.648722 42.328143
+C 28.264585 -5.004855 44.615402
+H 28.763595 -4.471192 45.410762
+C 26.959562 -6.421021 42.563305
+H 26.454592 -6.969464 41.781883
+C 28.656936 -6.317514 44.307599
+H 29.448738 -6.789353 44.870462
+C 28.000727 -7.026924 43.288088
+H 28.291495 -8.044915 43.074665
+N 26.419954 -3.712774 47.349925
+H 26.996818 -2.884575 47.312250
+C 26.601975 -4.638127 48.470802
+H 26.842427 -5.618562 48.059669
+C 25.334082 -4.824211 49.324446
+O 25.086243 -5.935443 49.794950
+C 27.783785 -4.196915 49.335995
+H 27.708232 -4.716967 50.290947
+H 27.706935 -3.128143 49.535799
+S 29.433060 -4.555607 48.671350
+N 24.481251 -3.801292 49.472494
+H 24.732227 -2.892487 49.110298
+C 23.148980 -3.993995 50.061717
+H 23.261290 -4.453949 51.043515
+C 22.294333 -4.964591 49.224386
+O 21.686764 -5.877587 49.782829
+C 22.440987 -2.639342 50.235543
+H 21.383650 -2.813235 50.435295
+H 22.513113 -2.065459 49.311662
+C 22.975521 -1.819235 51.398134
+O 23.373799 -2.332113 52.435622
+N 22.962265 -0.515379 51.283393
+H 23.256426 0.019593 52.087994
+H 22.634568 -0.067306 50.439630
+N 22.297730 -4.837077 47.893209
+H 22.802699 -4.071093 47.470860
+C 21.612120 -5.783443 47.011428
+H 20.574963 -5.859409 47.337980
+C 22.213922 -7.203758 47.067332
+O 21.468363 -8.182709 47.029977
+C 21.606445 -5.219246 45.591173
+H 22.618673 -5.160424 45.191131
+H 21.162691 -4.223694 45.598812
+H 21.011729 -5.870748 44.950895
+N 23.536320 -7.344317 47.241263
+H 24.108045 -6.514199 47.176933
+C 24.186866 -8.645368 47.494402
+H 23.934162 -9.315313 46.672568
+C 23.631001 -9.289218 48.768277
+O 23.212788 -10.446124 48.715649
+C 25.727382 -8.533560 47.529435
+H 26.020658 -7.754261 48.232841
+C 26.408813 -9.839710 47.956982
+H 26.136920 -10.099946 48.979945
+H 27.491493 -9.718900 47.920833
+H 26.120439 -10.647255 47.284069
+C 26.284235 -8.183615 46.145296
+H 25.864179 -7.245649 45.782156
+H 27.366660 -8.069103 46.203122
+H 26.048729 -8.972492 45.430937
+N 23.525887 -8.547674 49.876490
+H 23.887017 -7.604624 49.857883
+C 22.909627 -9.040614 51.125851
+H 23.435016 -9.943754 51.436343
+C 21.439223 -9.435449 50.921965
+O 21.041670 -10.534067 51.309628
+C 23.056052 -8.001187 52.257586
+H 22.709351 -7.030088 51.904225
+C 22.249916 -8.364570 53.510871
+H 21.181676 -8.361709 53.294182
+H 22.425129 -7.622774 54.290061
+H 22.543623 -9.348502 53.876543
+C 24.524395 -7.865813 52.677779
+H 24.619946 -7.072846 53.419514
+H 24.881802 -8.801253 53.108258
+H 25.148726 -7.609838 51.821752
+N 20.635517 -8.590729 50.268006
+H 21.005979 -7.691989 49.993906
+C 19.214567 -8.871173 49.985695
+H 18.701491 -9.079384 50.924578
+C 19.011112 -10.106517 49.084759
+O 18.039647 -10.845847 49.255195
+C 18.559058 -7.638674 49.342279
+H 19.175442 -7.307751 48.506422
+H 17.577641 -7.919049 48.959775
+C 18.369573 -6.491880 50.347996
+H 17.716192 -6.846110 51.145315
+H 19.327760 -6.238641 50.801702
+C 17.761637 -5.218546 49.721351
+O 17.199688 -4.391554 50.481510
+O 17.836338 -5.015134 48.483896
+N 19.951321 -10.375518 48.170605
+H 20.668707 -9.678614 48.029938
+C 19.982110 -11.578846 47.320056
+H 18.970650 -11.762543 46.957698
+C 20.448050 -12.859271 48.041639
+O 20.604298 -13.899424 47.398357
+C 20.871534 -11.314790 46.097331
+H 20.693986 -10.309389 45.715566
+H 20.610847 -12.021650 45.309620
+O 22.243676 -11.482186 46.417766
+H 22.466288 -10.921485 47.164531
+N 20.758116 -12.786160 49.343543
+H 20.599897 -11.907229 49.815297
+C 21.427484 -13.838989 50.120029
+H 21.711006 -13.380151 51.067228
+C 22.757142 -14.304917 49.474716
+O 23.076010 -15.495924 49.437971
+C 20.421908 -14.964036 50.442419
+H 19.492919 -14.529262 50.811272
+H 20.197916 -15.516690 49.530005
+C 20.928471 -15.931423 51.504087
+O 21.623755 -15.567386 52.444396
+N 20.587926 -17.197214 51.401372
+H 20.921969 -17.844650 52.100902
+H 20.013890 -17.508639 50.630922
+N 23.516757 -13.357691 48.909101
+H 23.215275 -12.397058 48.989081
+C 24.796686 -13.599606 48.232050
+H 25.329480 -12.651616 48.157578
+H 25.398464 -14.272536 48.842893
+C 24.706717 -14.197240 46.818085
+O 25.746250 -14.518813 46.239295
+N 23.504641 -14.366968 46.248808
+H 22.685132 -14.078789 46.764040
+C 23.328166 -14.934613 44.892426
+H 24.042218 -15.749394 44.772577
+C 23.628876 -13.934004 43.764205
+O 24.037807 -14.348885 42.676778
+C 21.931958 -15.547209 44.689569
+H 21.892200 -15.967084 43.684468
+O 20.906212 -14.589306 44.804034
+H 20.790443 -14.414948 45.740943
+C 21.635132 -16.672651 45.680280
+H 22.392526 -17.450502 45.583315
+H 20.659564 -17.105190 45.458288
+H 21.637297 -16.300212 46.704674
+N 23.489838 -12.625039 44.011626
+H 23.130593 -12.352456 44.915366
+C 23.967426 -11.555856 43.126616
+H 23.641067 -11.771351 42.109194
+C 25.505722 -11.483628 43.146420
+O 26.117287 -11.501707 44.218206
+C 23.342423 -10.219215 43.579855
+H 22.256348 -10.311011 43.569355
+H 23.652596 -10.046586 44.610429
+C 23.746235 -8.979439 42.756948
+H 24.830420 -8.934920 42.653708
+C 23.112266 -8.997979 41.368184
+H 23.387313 -8.091635 40.828753
+H 22.026339 -9.039248 41.452794
+H 23.463335 -9.863220 40.805864
+C 23.292956 -7.706630 43.468690
+H 23.777468 -7.638243 44.442692
+H 22.210772 -7.713958 43.598781
+H 23.579183 -6.833268 42.882681
+N 26.124890 -11.329722 41.974549
+H 25.573151 -11.356171 41.128979
+C 27.569437 -11.070042 41.814008
+H 27.990799 -10.797684 42.781677
+C 27.808030 -9.872056 40.886822
+O 26.883554 -9.377038 40.239048
+C 28.332455 -12.322176 41.329966
+H 29.397788 -12.091684 41.323471
+O 27.952909 -12.689719 40.023675
+H 28.459373 -13.469938 39.786277
+C 28.122327 -13.538929 42.232385
+H 27.087760 -13.878344 42.181759
+H 28.363538 -13.277202 43.262639
+H 28.778803 -14.349308 41.915483
+N 29.038992 -9.350830 40.846620
+H 29.770765 -9.775400 41.398301
+C 29.412215 -8.267620 39.931974
+H 28.603454 -7.537217 39.909225
+C 29.616101 -8.824936 38.512228
+O 30.461235 -9.699835 38.308313
+C 30.678809 -7.572486 40.471182
+H 31.476445 -8.312740 40.533652
+H 30.478413 -7.211016 41.479788
+C 31.177452 -6.395259 39.610038
+H 31.320860 -6.721285 38.579872
+C 30.192599 -5.229542 39.635730
+H 29.955308 -4.974816 40.668640
+H 30.625658 -4.361032 39.139493
+H 29.272761 -5.501111 39.117806
+C 32.514899 -5.881735 40.133462
+H 32.403424 -5.505030 41.150203
+H 33.251240 -6.685328 40.121727
+H 32.870309 -5.073132 39.494758
+N 28.884542 -8.297453 37.525711
+H 28.218324 -7.571940 37.749066
+C 29.150994 -8.571063 36.106718
+H 29.367318 -9.632785 35.988173
+C 30.380771 -7.783045 35.633240
+O 31.352429 -8.376955 35.159128
+C 27.918406 -8.251079 35.250270
+H 27.694669 -7.186072 35.311940
+H 27.059529 -8.810065 35.621712
+O 28.154325 -8.589314 33.895445
+H 28.063087 -9.539571 33.793991
+N 30.367410 -6.457249 35.827534
+H 29.535162 -6.046449 36.225915
+C 31.492305 -5.542152 35.582225
+H 32.390776 -5.956056 36.039975
+C 31.235611 -4.159442 36.214747
+O 30.097353 -3.811178 36.534150
+C 31.739709 -5.401178 34.066048
+H 32.550948 -4.691825 33.902304
+H 32.078719 -6.357573 33.667948
+C 30.543230 -4.950405 33.263321
+N 30.095870 -3.657326 33.116984
+H 30.534174 -2.830823 33.497627
+C 29.678750 -5.756171 32.570543
+H 29.744396 -6.831629 32.496486
+C 29.002414 -3.678513 32.337041
+H 28.447940 -2.803971 32.030222
+N 28.706403 -4.940268 31.975060
+N 32.285092 -3.346816 36.370788
+H 33.199015 -3.683082 36.102893
+C 32.151794 -1.915866 36.683695
+H 31.438396 -1.802742 37.500007
+C 31.599481 -1.117970 35.483997
+O 31.644824 -1.572223 34.336257
+C 33.498805 -1.359822 37.167673
+H 33.416464 -0.278154 37.274041
+H 34.260857 -1.553098 36.412673
+C 33.946052 -1.928771 38.502328
+C 33.431273 -1.390293 39.697287
+H 32.734344 -0.566036 39.661322
+C 34.862516 -2.996884 38.558359
+H 35.266449 -3.414280 37.647855
+C 33.819473 -1.922634 40.939970
+H 33.420668 -1.508613 41.854272
+C 35.254633 -3.525902 39.801745
+H 35.954854 -4.347129 39.842708
+C 34.729626 -2.992192 40.992060
+H 35.028117 -3.401828 41.945739
+N 31.063185 0.074570 35.749824
+H 31.024821 0.373906 36.713686
+C 30.254440 0.848808 34.802256
+H 30.294597 1.901000 35.084000
+H 30.665445 0.759688 33.796656
+C 28.785019 0.398931 34.771359
+O 28.417845 -0.630201 35.346007
+N 27.927649 1.178265 34.098258
+H 28.291929 2.001724 33.640747
+C 26.520567 0.806387 33.854816
+H 26.081655 0.511942 34.808106
+C 26.408677 -0.415146 32.926414
+O 27.293260 -0.647234 32.094791
+C 25.716660 2.009763 33.325884
+H 25.840647 2.843205 34.017334
+H 24.661512 1.736435 33.318241
+C 26.117518 2.451544 31.904409
+H 27.158232 2.775527 31.897199
+H 26.021116 1.601872 31.228492
+C 25.234981 3.577310 31.345947
+H 24.187934 3.285595 31.427798
+H 25.472672 3.700989 30.289395
+C 25.460558 4.915412 32.062981
+H 25.217197 4.797960 33.118956
+H 26.515868 5.177755 31.988120
+N 24.628496 5.995410 31.464827
+H 24.772184 6.875009 31.939971
+H 24.859133 6.138754 30.492015
+H 23.643825 5.776887 31.517475
+N 25.321355 -1.177149 33.059978
+H 24.640255 -0.911604 33.756895
+C 25.007031 -2.312429 32.184019
+H 25.862792 -2.987509 32.177780
+C 24.761624 -1.880364 30.718565
+O 24.058297 -0.867740 30.482895
+C 23.802366 -3.084304 32.736955
+H 23.597121 -3.913193 32.059522
+H 22.929568 -2.431898 32.710712
+S 23.957899 -3.763510 34.409826
+O 25.255694 -2.576020 29.800031
diff --git a/tests/scaling/test_scaling.py b/tests/scaling/test_scaling.py
index f576f977..65b75cb9 100644
--- a/tests/scaling/test_scaling.py
+++ b/tests/scaling/test_scaling.py
@@ -59,36 +59,39 @@ def test_full_run_with_mocked_engine(scaling_benchmark, mock_jaxmd_simulation_en
# We skip running the model due to complexity in running the
# Timer with a mocked simulation engine.
num_frames = 10
- positions_1jrs = np.tile(
- np.ones((71, 3)),
+ positions_2jof = np.tile(
+ np.ones((284, 3)),
reps=(num_frames, 1, 1),
)
- positions_1ay3 = np.tile(
- np.ones((121, 3)),
+ positions_1r0r = np.tile(
+ np.ones((748, 3)),
reps=(num_frames, 1, 1),
)
benchmark.model_output = ScalingModelOutput(
- structure_names=["71_1jrs_leupeptin", "121_1ay3"],
+ structure_names=["284_2jof_A", "748_1r0r_I"],
simulation_states=[
- SimulationState(positions=positions_1jrs),
- SimulationState(positions=positions_1ay3),
+ SimulationState(positions=positions_2jof),
+ SimulationState(positions=positions_1r0r),
],
average_episode_times=[0.05, 0.1],
+ peak_memory_bytes=[1_048_576, 2_097_152],
)
result = benchmark.analyze()
assert type(result) is ScalingResult
assert len(result.structures) == 2
- assert result.structures[0].structure_name == "71_1jrs_leupeptin"
- assert result.structures[0].num_atoms == 71
+ assert result.structures[0].structure_name == "284_2jof_A"
+ assert result.structures[0].num_atoms == 284
assert result.structures[0].num_steps == 10
assert result.structures[0].num_episodes == 10
assert result.structures[0].average_episode_time == 0.05
assert result.structures[0].average_step_time == 0.05
+ assert result.structures[0].peak_memory_bytes == 1_048_576
assert result.structures[1].average_episode_time == 0.1
+ assert result.structures[1].peak_memory_bytes == 2_097_152
def test_analyze_raises_error_if_run_first(scaling_benchmark):