diff --git a/src/sampleworks/core/rewards/structure_factor.py b/src/sampleworks/core/rewards/structure_factor.py new file mode 100644 index 00000000..e6af08cd --- /dev/null +++ b/src/sampleworks/core/rewards/structure_factor.py @@ -0,0 +1,351 @@ +"""Reciprocal-space reward function for structure-factor amplitudes. + +Scores structures against experimental (or synthetic) structure-factor +amplitudes ``|Fobs|`` using ``SFcalculator`` from ``SFC_Torch``. This is the +reciprocal-space counterpart to :class:`RealSpaceRewardFunction` in +``real_space_density.py``. + +Unlike the real-space reward, ``SFcalculator`` needs the full topology +(``PDBParser`` -> ``gemmi.Structure``: atom names/elements, unit cell, space +group, ``resolution`` -> the HKL set) at construction. That information is only +available once the model atom array is known, i.e. *after* +``process_structure_to_trajectory_input`` runs inside ``sample()``. We +therefore split construction in two: + +* ``__init__`` stores only the up-front config (target MTZ, ``resolution``, + ``scattering_factor_mode``, unit cell, space group, loss, device); it does + *not* build ``SFcalculator``. +* :meth:`prepare` builds ``SFcalculator`` from the model atom array. The caller + (a step scaler) is responsible for invoking it before the first ``__call__``. + +v1 computes ``|Fprotein|`` (no bulk solvent, no scales). The roadmap to +``|Ftotal|`` reuses the same ``__call__`` shape via ``calc_fsolvent_batch`` / +``calc_ftotal_batch`` with frozen, periodically-refit scales. +""" + +from __future__ import annotations + +from collections.abc import Callable +from pathlib import Path +from typing import TYPE_CHECKING + +import gemmi +import torch +from jaxtyping import Float, Int +from loguru import logger +from sampleworks.eval.synthetic_utils import atomarray_to_gemmi +from sampleworks.utils.torch_utils import try_gpu +from SFC_Torch import SFcalculator +from SFC_Torch.io import PDBParser + + +if TYPE_CHECKING: + from biotite.structure import AtomArray + + +# Loss callable: maps (|Fcalc|, |Fobs|) over the masked reflections to a scalar. +AmplitudeLoss = Callable[[torch.Tensor, torch.Tensor], torch.Tensor] + +# Tolerances for warning when a caller-supplied unit cell disagrees with the MTZ's, +# passed to gemmi.UnitCell.is_similar: relative tolerance on the cell edges (a, b, c) +# and absolute degrees on the angles (alpha, beta, gamma). +_CELL_LENGTH_REL_TOL = 1e-2 +_CELL_ANGLE_DEG_TOL = 0.5 + + +def _detect_mtz_metadata(mtzfile: str) -> tuple[gemmi.UnitCell, str | None, list[str]]: + """Read crystal metadata and the experimental column names from an MTZ. + + Returns ``(unit_cell, space_group_hm, [amplitude_column, sigma_column])``. The + columns are the first structure-factor-amplitude and standard-deviation columns + (mirroring the amplitude auto-detection in + ``generate_synthetic_sf.process_amplitudes_to_dataset``, but detecting the sigma + column too rather than assuming a ``SIG`` prefix). Used to fill any crystal / + column config the caller left as ``None``. + """ + import reciprocalspaceship as rs + + ds = rs.read_mtz(mtzfile) + amplitude_cols = ds.select_mtzdtype(rs.StructureFactorAmplitudeDtype()).columns + sigma_cols = ds.select_mtzdtype(rs.StandardDeviationDtype()).columns + if len(amplitude_cols) == 0 or len(sigma_cols) == 0: + raise ValueError( + f"MTZ '{mtzfile}' needs a structure-factor-amplitude column and a " + f"standard-deviation column; found amplitudes={list(amplitude_cols)}, " + f"sigmas={list(sigma_cols)}." + ) + spacegroup = ds.spacegroup.hm if ds.spacegroup is not None else None + return ds.cell, spacegroup, [amplitude_cols[0], sigma_cols[0]] + + +class StructureFactorRewardFunction: + """Reward for fitting structure-factor amplitudes via SFcalculator. + + The reward compares the model amplitudes ``|Fcalc|`` against a target + ``|Fobs|`` loaded from an MTZ. For an ensemble (batch dimension), the + members are combined as a single multi-conformer model in reciprocal space: + ``F_total(h) = (1/N) * sum_e F_e(h)`` (a *complex* sum, since + ``|sum F| != sum |F|``), then ``|F_total|`` is compared to ``|Fobs|``. This + mirrors the real-space reward's sum-over-batch density semantics. + + Construction is two-phase: see the module docstring. Call :meth:`prepare` + with the model atom array before the first ``__call__``. + + Parameters + ---------- + mtzfile + Path to the MTZ holding the target amplitudes (and a sigma column). + Loaded with ``set_experiment=True`` so ``sfc.Fo`` / HKL set / bins are + populated and the calculation is aligned to the target reflections. + expcolumns + Column names ``[amplitude, sigma]`` in the MTZ. If ``None`` (default), the + first structure-factor-amplitude and standard-deviation columns are + auto-detected from the ``mtzfile``; if provided, used as-is but a warning is + logged when they differ from the detected columns. + resolution + High-resolution limit (dmin) in Angstrom, or ``None`` (default) to use + the MTZ's own resolution. The HKL set comes from the ``mtzfile``; when + given, ``resolution`` further truncates it. + unit_cell + Crystallographic unit cell, stamped onto the gemmi structure built in + :meth:`prepare` (SFcalculator reads the cell from there, not the MTZ). + If ``None`` (default), read from the ``mtzfile``; if provided, used as-is + but a warning is logged when it disagrees with the MTZ. + space_group + Space group as a Hermann-Mauguin string, stamped onto the gemmi + structure. Same MTZ-default / warn-on-mismatch behavior as ``unit_cell``. + scattering_factor_mode + SFcalculator scattering mode: ``"xray"`` or ``"cryoem"``. + loss + Callable ``(|Fcalc|, |Fobs|) -> scalar`` over masked reflections. + Defaults to mean-squared error on amplitudes. Pass any callable + (L1, R-factor-style, resolution-weighted, ...) to customize. + normalize_amplitude + If True, score normalized structure factors (E-values) instead of ``|F|``. + exclude_free_reflections + If True, drop the R-free test-set reflections from the loss (use only + the working set). Default False: use all non-outlier reflections. + batch_partition + Ensemble chunk size forwarded to ``SFcalculator.calc_fprotein_batch`` as its + ``PARTITION`` parameter. SFC's own default (20) can still lead to OOM. + device + Torch device. Auto-selects a GPU when omitted. + sfcalculator_kwargs + Extra keyword arguments forwarded verbatim to ``SFcalculator(...)`` in + :meth:`prepare`, overriding the defaults set here (e.g. ``n_bins``, + ``anomalous``, ``freeflag``). Minimal escape hatch until these are given + a typed config. + """ + + def __init__( + self, + mtzfile: str | Path, + *, + expcolumns: list[str] | None = None, + resolution: float | None = None, + unit_cell: gemmi.UnitCell | None = None, + space_group: str | None = None, + scattering_factor_mode: str = "xray", + loss: AmplitudeLoss | None = None, + normalize_amplitude: bool = False, + exclude_free_reflections: bool = False, + batch_partition: int = 10, + device: torch.device | None = None, + sfcalculator_kwargs: dict | None = None, + ): + if device is None: + device = try_gpu() + self.device = device + self.mtzfile = str(mtzfile) + self.resolution = resolution + self.scattering_factor_mode = scattering_factor_mode + self.exclude_free_reflections = exclude_free_reflections + self.batch_partition = batch_partition + self.loss: AmplitudeLoss = loss if loss is not None else torch.nn.MSELoss() + self.normalize_amplitude = normalize_amplitude # |F| vs resolution-bin normalized |E| + self.sfcalculator_kwargs = dict(sfcalculator_kwargs) if sfcalculator_kwargs else {} + + # Resolve crystal metadata / column names against the MTZ. + self._resolve_mtz_metadata(unit_cell, space_group, expcolumns) + + # All SFcalculator init kwargs are known except `pdbmodel` (needs the model + # atom array), which is injected in prepare(). + self._sfc_kwargs: dict = dict( + mtzdata=self.mtzfile, + dmin=self.resolution, + mode=self.scattering_factor_mode, + anomalous=False, + set_experiment=True, + expcolumns=self.expcolumns, + device=self.device, + ) + self._sfc_kwargs.update(self.sfcalculator_kwargs) + + # Populated by prepare(); None until then. + self.sfc: SFcalculator | None = None + self._reflection_mask: torch.Tensor | None = None + + def _resolve_mtz_metadata( + self, + unit_cell: gemmi.UnitCell | None, + space_group: str | None, + expcolumns: list[str] | None, + ) -> None: + """Set ``self.unit_cell`` / ``space_group`` / ``expcolumns``, resolved against the MTZ. + + The MTZ is the source of truth (it must be consistent with its own + reflections), so it is always read. For any argument the caller supplied + (non-``None``), that value is used but a warning is logged on disagreement, so a + stale or mismatched override is visible. (SFcalculator reads the cell/space group + from the gemmi structure built in :meth:`prepare`, not the MTZ, so we must supply + real values.) + """ + cell, spacegroup, columns = _detect_mtz_metadata(self.mtzfile) + + if unit_cell is not None and not unit_cell.is_similar( + cell, _CELL_LENGTH_REL_TOL, _CELL_ANGLE_DEG_TOL + ): + logger.warning( + f"Provided unit_cell {unit_cell.parameters} differs from the MTZ's " + f"{cell.parameters}; using the provided value." + ) + self.unit_cell = unit_cell if unit_cell is not None else cell + + if space_group is not None and space_group != spacegroup: + logger.warning( + f"Provided space_group {space_group!r} differs from the MTZ's " + f"{spacegroup!r}; using the provided value." + ) + self.space_group = space_group if space_group is not None else spacegroup + + if expcolumns is not None and list(expcolumns) != list(columns): + logger.warning( + f"Provided expcolumns {expcolumns} differ from the MTZ's detected " + f"{columns}; using the provided value." + ) + self.expcolumns = expcolumns if expcolumns is not None else columns + + def prepare(self, atom_array: AtomArray) -> None: + """Build the SFcalculator from the model atom array. + + Must be called once before the first ``__call__``, with the same atom + array that the sampled coordinates correspond to (model atom space: + ``model_atom_array or atom_array``). The atom ordering of ``atom_array`` + defines the column order of the coordinate tensor passed to ``__call__``. + + Per-atom B-factors / occupancy are set per ``__call__`` (not here), leaving + the door open to refining them during sampling. + + Parameters + ---------- + atom_array + Biotite AtomArray for the atoms the model operates on. Needs + ``chain_id``, ``res_id``, ``res_name``, ``atom_name``, ``element`` + annotations (its ``b_factor``/``occupancy`` are baked as defaults but + overridden each ``__call__``). A missing ``altloc_id`` is defaulted to + blank inside ``atomarray_to_gemmi``. + """ + gemmi_structure = atomarray_to_gemmi( + atom_array, + unit_cell=self.unit_cell, + space_group=self.space_group, + ) + self.sfc = SFcalculator(pdbmodel=PDBParser(gemmi_structure), **self._sfc_kwargs) + # inspect_data estimates solvent percentage and grid size from atom positions + # and vdW radii, independent of occupancy / B-factor. + self.sfc.inspect_data() + + # |Eo| are computed in SFC's experiment init (inside a try/except). + if self.normalize_amplitude and getattr(self.sfc, "Eo", None) is None: + raise RuntimeError( + "normalize_amplitude=True requires sfc.Eo, but " + "SFcalculator did not populate them from this MTZ." + ) + + # Reflection mask: drop outliers, and optionally the free (test) set, when + # computing the loss. Outlier / free_flag are numpy bool arrays from SFC. + mask_np = ~self.sfc.Outlier + if self.exclude_free_reflections: + mask_np = mask_np & ~self.sfc.free_flag + self._reflection_mask = torch.from_numpy(mask_np).to(self.device) + + logger.info( + f"Prepared StructureFactorRewardFunction: n_atoms={len(self.sfc.atom_pos_orth)}, " + f"n_reflections={len(self.sfc.Fo)}, n_used={int(mask_np.sum())}, " + f"cell={self.sfc.unit_cell}, space_group={self.sfc.space_group.hm}, " + f"solventpct={self.sfc.solventpct}, gridsize={self.sfc.gridsize}" + ) + + def __call__( + self, + coordinates: Float[torch.Tensor, "batch n_atoms 3"], + elements: Int[torch.Tensor, "batch n_atoms"], + b_factors: Float[torch.Tensor, "batch n_atoms"], + occupancies: Float[torch.Tensor, "batch n_atoms"], + unique_combinations: torch.Tensor | None = None, + inverse_indices: torch.Tensor | None = None, + ) -> Float[torch.Tensor, ""]: + """Compute the amplitude loss for the (ensemble of) coordinates. + + Call ``.backward()`` on the result to get gradients w.r.t. + ``coordinates``. + + ``elements`` is ignored (topology is fixed in the SFcalculator built by + :meth:`prepare`). ``b_factors`` and ``occupancies`` are reset onto the + SFcalculator each call (mirroring ``RealSpaceRewardFunction``), and must be + broadcast-identical across the batch dim (enforced; SFcalculator has no + per-conformer occupancy/B axis, so non-broadcast input raises ``ValueError``). + + Parameters + ---------- + coordinates + Atomic coordinates ``[batch, n_atoms, 3]`` in model atom space, + matching the atom ordering passed to :meth:`prepare`. + b_factors + Per-atom isotropic B-factors ``[batch, n_atoms]``, written to + ``sfc.atom_b_iso`` (reconciled: real deposited where shared with the + structure, 20.0 for model-only / NaN atoms). + occupancies + Per-atom occupancies ``[batch, n_atoms]`` (uniform ``1/E`` from the + pipeline), written to ``sfc.atom_occ``; the ``1/E`` weighting makes the + complex ensemble sum the multi-conformer total. + + Returns + ------- + torch.Tensor + Scalar reward (loss). + """ + if self.sfc is None or self._reflection_mask is None: + raise RuntimeError( + "StructureFactorRewardFunction.prepare() must be called with the model " + "atom array before the reward is evaluated." + ) + + # SFcalculator has no per-conformer (batch) occupancy/B axis, so these must be shared + # across the ensemble; row 0 is used. Reject non-broadcast input as a guard. + for name, tensor in (("occupancy", occupancies), ("B-factor", b_factors)): + if not torch.equal(tensor, tensor[:1].expand_as(tensor)): + raise ValueError( + f"StructureFactorRewardFunction requires {name} identical across the " + "batch dim (SFcalculator has no per-conformer occupancy/B axis); got " + "per-conformer values." + ) + self.sfc.atom_b_iso = b_factors[0] + self.sfc.atom_occ = occupancies[0] + + # Multi-conformer combination: complex sum over the ensemble [batch, n_hkl]. + # occ = 1/E (set per call) makes the summed |F| the multi-conformer total. + Fprotein_batch = self.sfc.calc_fprotein_batch( + coordinates, Return=True, PARTITION=self.batch_partition + ) + Fprotein = Fprotein_batch.sum(dim=0) + + mask = self._reflection_mask + if self.normalize_amplitude: + calc = self.sfc.calc_Ec(Fprotein).abs() + obs = self.sfc.Eo + else: + # Raw amplitudes (arbitrary scale; relative comparisons only). + calc = torch.abs(Fprotein) + obs = self.sfc.Fo + return self.loss(calc[mask], obs[mask]) diff --git a/src/sampleworks/eval/generate_synthetic_sf.py b/src/sampleworks/eval/generate_synthetic_sf.py index 6b64d367..cef84411 100644 --- a/src/sampleworks/eval/generate_synthetic_sf.py +++ b/src/sampleworks/eval/generate_synthetic_sf.py @@ -1,9 +1,11 @@ """Generate synthetic structure factor amplitudes via SFcalculator-torch. -Produces an MTZ file of |Fmodel| (or |Fprotein| if not simulate solvent and -scale) for each input PDB/mmCIF structure. The MTZ file has dummy values for -SIGFP and optionally R-free flag column. Each structure can be optionally -overridden with unit cell, space group, atom selection, and occupancy. +For each input PDB/mmCIF structure, produces an MTZ file of protein structure factors +only, or when ``--simulate-solvent-and-scale`` is set, both the protein and total sets +(Fprotein/SIGFprotein/PHIFprotein and Ftotal/SIGFtotal/PHIFtotal) in the same +MTZ. The MTZ file has dummy values for the SIGF column(s) and optionally an R-free flag +column. Each structure can be optionally overridden with unit cell, space group, atom +selection, and occupancy. """ import argparse @@ -15,20 +17,18 @@ from typing import Any, ClassVar import gemmi -import numpy as np import reciprocalspaceship as rs import reciprocalspaceship.utils import torch -from biotite.structure import AtomArray from loguru import logger from sampleworks.eval.synthetic_utils import ( + atomarray_to_gemmi, load_structure_for_synthetic_reward, validate_occupancy_values, ) -from sampleworks.utils.atom_array_utils import BLANK_ALTLOC_IDS from sampleworks.utils.torch_utils import try_gpu from SFC_Torch import SFcalculator -from SFC_Torch.io import array2hier, PDBParser +from SFC_Torch.io import PDBParser @dataclass @@ -127,62 +127,41 @@ def from_dict(cls, row: dict[str, Any]) -> "BatchRowForMTZ": ) -def atomarray_to_gemmi( - atom_array: AtomArray, - unit_cell: gemmi.UnitCell | None = None, - space_group: str | None = None, -) -> gemmi.Structure: - """Convert a biotite AtomArray to a gemmi.Structure for SFcalculator. - - Anisotropic B-factors are set to zero since biotite does not store them. - Blank altloc labels are converted from biotite's '' to gemmi's '\\x00'. - - Parameters - ---------- - atom_array - Input structure with occupancy and b_factor annotations - unit_cell - Crystallographic unit cell for the structure. If None, gemmi defaults - to (1.0, 1.0, 1.0, 90.0, 90.0, 90.0) in units of Angstroms and degrees. - space_group - Space group (in Hermann-Mauguin string format) for the structure. If - empty or invalid, SFcalculator defaults to P1. - - Returns - ------- - gemmi.Structure - Structure ready to be wrapped by SFC_Torch.io.PDBParser +def _amplitude_phase_columns( + sfc: SFcalculator, + label: str, + structure_factor_column: str, + miller_index_column: str, + sigma_f_scale: float, +) -> rs.DataSet: + """Build a one-amplitude rs.DataSet with labelled F / SIGF / PHIF columns. + + ``sfc.prepare_dataset`` returns an amplitude column and a phase column (degrees) + for the given ``structure_factor_column`` attribute. We auto-detect those by MTZ + dtype (rather than assuming the unexposed ``FMODEL`` / ``PHIFMODEL`` names), + rename them to ``F{label}`` / ``PHIF{label}``, and synthesize a ``SIGF{label}`` + column so several structure-factor sets (e.g. protein and total) can coexist in + one MTZ. """ - n = len(atom_array) - cra_names = [ - f"{atom_array.chain_id[i]}-0-{atom_array.res_name[i]}-{atom_array.atom_name[i]}" - for i in range(n) - ] - # gemmi uses '\x00' for blank altloc - atom_altloc = ["\x00" if a in BLANK_ALTLOC_IDS else a for a in atom_array.altloc_id] - structure: gemmi.Structure = array2hier( - atom_pos=atom_array.coord, - atom_b_aniso=np.zeros((n, 3, 3), dtype=np.float64), - atom_b_iso=atom_array.b_factor, - atom_occ=atom_array.occupancy, - atom_name=atom_array.element, - cra_name=cra_names, - atom_altloc=atom_altloc, - res_id=atom_array.res_id, + dataset: rs.DataSet = sfc.prepare_dataset(miller_index_column, structure_factor_column) + amplitude_column = dataset.select_mtzdtype(rs.StructureFactorAmplitudeDtype()).columns[0] + phase_column = dataset.select_mtzdtype(rs.PhaseDtype()).columns[0] + logger.debug( + f"Auto-detected amplitude column: {amplitude_column}, " + f"phase column: {phase_column} for {label}" ) - if unit_cell is not None: - structure.cell = unit_cell - if space_group is not None: - structure.spacegroup_hm = space_group - return structure + f_col, phi_col, sig_col = f"F{label}", f"PHIF{label}", f"SIGF{label}" + dataset = dataset.rename(columns={amplitude_column: f_col, phase_column: phi_col}) + dataset[sig_col] = (dataset[f_col] * sigma_f_scale).astype(rs.StandardDeviationDtype()) + return dataset[[f_col, sig_col, phi_col]] def process_amplitudes_to_dataset( sfc: SFcalculator, + structure_factor_columns: dict[str, str], test_fraction: float = 0.05, seed: int | None = None, miller_index_column: str = "Hasu_array", - structure_factor_column: str = "Ftotal_asu", ccp4_convention: bool = False, sigma_f_scale: float = 0.2, output_path: Path | None = None, @@ -193,14 +172,20 @@ def process_amplitudes_to_dataset( ---------- sfc: SFcalculator SFcalculator instance + structure_factor_columns: dict[str, str] + Mapping of ``label -> SFcalculator attribute``. One structure-factor set + (``F{label}``/``SIGF{label}``/``PHIF{label}``) is emitted per entry, and + multiple entries are merged into one MTZ sharing the same HKL list + (``miller_index_column``) and a single R-free column, e.g. + ``{"protein": "Fprotein_asu", "total": "Ftotal_asu"}`` produces + ``Fprotein``/``SIGFprotein``/``PHIFprotein`` and + ``Ftotal``/``SIGFtotal``/``PHIFtotal``. test_fraction: float Fraction of reflections to mark as R-free test set (0 disables) seed: int | None Optional seed for reproducible R-free flag assignment miller_index_column: str Attribute name in SFcalculator for hkl indices - structure_factor_column: str - Attribute name in SFcalculator for structure factors ccp4_convention: bool If True, use CCP4 convention for R-free flag assignment. Default is False, which uses Phenix convention (1 = test, 0 = working). @@ -214,18 +199,18 @@ def process_amplitudes_to_dataset( Returns ------- rs.DataSet - Dataset with structure factor amplitudes, fake sigma column, and optionally - R-free flags. + Dataset with structure factor amplitudes, dummy sigma column(s), phases, + and optionally R-free flags. """ - dataset: rs.DataSet = sfc.prepare_dataset(miller_index_column, structure_factor_column) - # assumes the first detected column of dtype F is the structure factor amplitude column - # avoids hardcoding unexposed column name "FMODEL" from sfc.prepare_dataset(). - structure_factor_amplitude_column = dataset.select_mtzdtype( - rs.StructureFactorAmplitudeDtype() - ).columns[0] - sigma_f_column = f"SIG{structure_factor_amplitude_column}" - dataset[sigma_f_column] = dataset[structure_factor_amplitude_column] * sigma_f_scale - dataset[sigma_f_column] = dataset[sigma_f_column].astype(rs.StandardDeviationDtype()) + if not structure_factor_columns: + raise ValueError("structure_factor_columns must contain at least one entry.") + column_items = iter(structure_factor_columns.items()) + label, attribute = next(column_items) + dataset = _amplitude_phase_columns(sfc, label, attribute, miller_index_column, sigma_f_scale) + for label, attribute in column_items: + ds = _amplitude_phase_columns(sfc, label, attribute, miller_index_column, sigma_f_scale) + for col in ds.columns: + dataset[col] = ds[col] if test_fraction > 0: dataset = rs.utils.add_rfree( dataset, @@ -288,8 +273,9 @@ def _process_single_row( If True, remove ligand molecules (non-water heteroatoms) before computing structure factors. Default is False. simulate_solvent_and_scale - If True, compute bulk solvent and scale factors for Ftotal instead of Fprotein. - Default is False. + If True, compute bulk solvent and scale factors and write a single MTZ containing + both the protein and total structure factor sets. If False (default), only the + protein set is written. One set contains F{label}/SIGF{label}/PHIF{label}. save_structure If True, save the processed structure (after selection and occupancy assignment) as mmCIF to output_dir. Unit cell and space group are preserved. Default is False. @@ -354,15 +340,17 @@ def _process_single_row( f"n_atoms: {len(sfc.atom_pos_orth)}" ) sfc.calc_fprotein() + structure_factor_columns = {"protein": "Fprotein_asu"} if simulate_solvent_and_scale: sfc.inspect_data() sfc.calc_fsolvent() sfc.init_scales(requires_grad=False) sfc.calc_ftotal() - F_attribute = "Ftotal_asu" - else: - F_attribute = "Fprotein_asu" - logger.debug(f"Computed {F_attribute} for {row.filename} on {device}") + structure_factor_columns.update({"total": "Ftotal_asu"}) + logger.debug( + f"Computed {'Fprotein + Ftotal' if simulate_solvent_and_scale else 'Fprotein'} " + f"for {row.filename} on {device}" + ) except Exception as e: logger.error( f"Failed to compute for {row.filename} ({type(e).__name__}): {e}\n" @@ -375,7 +363,7 @@ def _process_single_row( try: process_amplitudes_to_dataset( sfc, - structure_factor_column=F_attribute, + structure_factor_columns=structure_factor_columns, test_fraction=test_fraction, seed=seed, output_path=output_path, @@ -552,7 +540,11 @@ def parse_args() -> argparse.Namespace: sf_group.add_argument( "--simulate-solvent-and-scale", action="store_true", - help="Compute bulk solvent and overall scale factors (outputs Ftotal instead of Fprotein)", + help=( + "Compute bulk solvent and overall scale factors and write both protein and " + "total structure factor in one MTZ. Without this flag, protein only. Each " + "set contains F\\{label\\}/SIGF\\{label\\}/PHIF\\{label\\}." + ), ) sf_group.add_argument( "--remove-hydrogens", diff --git a/src/sampleworks/eval/synthetic_utils.py b/src/sampleworks/eval/synthetic_utils.py index 7765bbe3..c85c06d9 100644 --- a/src/sampleworks/eval/synthetic_utils.py +++ b/src/sampleworks/eval/synthetic_utils.py @@ -4,12 +4,15 @@ import traceback from pathlib import Path +import gemmi +import numpy as np from atomworks.io.transforms.atom_array import remove_waters from biotite.structure import AtomArray from loguru import logger from sampleworks.eval.structure_utils import apply_selection from sampleworks.utils.atom_array_utils import ( AltlocInfo, + BLANK_ALTLOC_IDS, detect_altlocs, keep_amino_acids, keep_polymer, @@ -194,3 +197,78 @@ def load_structure_for_synthetic_reward( raise ValueError(f"Invalid occupancy mode '{occupancy_mode}'") return atom_array + + +def atomarray_to_gemmi( + atom_array: AtomArray, + unit_cell: gemmi.UnitCell | None = None, + space_group: str | None = None, +) -> gemmi.Structure: + """Convert a biotite AtomArray to a gemmi.Structure for SFcalculator. + + Anisotropic B-factors are set to zero since biotite does not store them. + Blank altloc labels are converted from biotite's '' to gemmi's '\\x00'. If + the atom array has no ``altloc_id`` annotation (e.g. arrays reconstructed by + a model wrapper), all altlocs default to blank. + + Parameters + ---------- + atom_array + Input structure with occupancy and b_factor annotations + unit_cell + Crystallographic unit cell for the structure. If None, gemmi defaults + to (1.0, 1.0, 1.0, 90.0, 90.0, 90.0) in units of Angstroms and degrees. + space_group + Space group (in Hermann-Mauguin string format) for the structure. If + empty or invalid, SFcalculator defaults to P1. + + Returns + ------- + gemmi.Structure + Structure ready to be wrapped by SFC_Torch.io.PDBParser + """ + # Lazy import so importing this module does not require SFC_Torch on paths + # that don't need it (e.g. synthetic density generation). + from SFC_Torch.io import array2hier + + n = len(atom_array) + cra_names = [ + f"{atom_array.chain_id[i]}-0-{atom_array.res_name[i]}-{atom_array.atom_name[i]}" + for i in range(n) + ] + # altloc_id is not a mandatory biotite annotation; default to blank when absent. + # gemmi uses '\x00' for blank altloc + if "altloc_id" in atom_array.get_annotation_categories(): + atom_altloc = [ + "\x00" if a in BLANK_ALTLOC_IDS else a + for a in atom_array.altloc_id + ] + else: + atom_altloc = ["\x00"] * n + structure: gemmi.Structure = array2hier( + atom_pos=atom_array.coord, + atom_b_aniso=np.zeros((n, 3, 3), dtype=np.float64), + atom_b_iso=atom_array.b_factor, + atom_occ=atom_array.occupancy, + atom_name=atom_array.element, + cra_name=cra_names, + atom_altloc=atom_altloc, + res_id=atom_array.res_id, + ) + # array2hier names the single model "SFC" and its setup_entities() assigns auto-generated + # subchain ids (label_asym_id, e.g. "Axp"). Both corrupt a written-out mmCIF: the + # non-integer model name breaks mmCIF parsers' pdbx_PDB_model_num (biotite/atomworks read + # it as int), and the multi-char label_asym_id is re-read as the chain id (then rejected by + # SFcalculator's PDB-header step, which needs a <=1-char chain). Normalize both — a valid + # numeric model id and label_asym_id == the chain name — so saved structures + # (generate_synthetic_sf --save-structure) round-trip. + for model_idx, model in enumerate(structure): + model.name = str(model_idx + 1) + for chain in model: + for residue in chain: + residue.subchain = chain.name + if unit_cell is not None: + structure.cell = unit_cell + if space_group is not None: + structure.spacegroup_hm = space_group + return structure diff --git a/tests/conftest.py b/tests/conftest.py index 4fba62e4..b3641be9 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -660,6 +660,10 @@ def temp_output_dir(tmp_path: Path) -> Generator[Path, None, None]: yield output_dir +# ============================================================================ +# Reward function fixtures +# ============================================================================ + @pytest.fixture(scope="session") def density_map_1vme(resources_dir: Path): from sampleworks.core.forward_models.xray.real_space_density_deps.qfit.volume import ( @@ -707,6 +711,58 @@ def test_coordinates_1vme(structure_1vme_density, device: torch.device): return coords, atom_array +# Committed (cif, MTZ) pair for the SF reward — produced from generate_synthetic_sf.py +# using chain-A 1vme model (altloc occ 0.5/0.5, H + waters stripped) at 1.8 A with +# --simulate-solvent-and-scale --save-structure. The cif is kept in the P2_1 crystal +# frame rather than recentered like the carved density cif. +_SF_1VME_STEM = "1vme_final_crystalframe_0.5occA_0.5occB_1.80A" + + +@pytest.fixture(scope="session") +def mtz_path_1vme(resources_dir: Path) -> Path: + # Synthetic target: Fprotein/SIGFprotein/PHIFprotein + Ftotal/SIGFtotal/PHIFtotal. + # The SFC reward (v1) fits |Fprotein|. + mtz_path = resources_dir / "1vme" / f"{_SF_1VME_STEM}.mtz" + if not mtz_path.exists(): + pytest.skip(f"MTZ not found at {mtz_path}") + return mtz_path + + +@pytest.fixture(scope="session") +def structure_1vme_sf(resources_dir: Path): + from sampleworks.utils.atom_array_utils import load_structure_with_altlocs + + cif_path = resources_dir / "1vme" / f"{_SF_1VME_STEM}.cif" + if not cif_path.exists(): + pytest.skip(f"SF model structure not found at {cif_path}") + return load_structure_with_altlocs(cif_path) + + +@pytest.fixture(scope="session") +def test_coordinates_1vme_sf(structure_1vme_sf, device: torch.device): + # No occupancy>0 filter here (unlike the density fixture) as SFC topology is fixed. + atom_array = structure_1vme_sf + coords = torch.from_numpy(atom_array.coord).to(device=device, dtype=torch.float32) + return coords, atom_array + + +@pytest.fixture(scope="session") +def reward_function_1vme_sf(mtz_path_1vme, test_coordinates_1vme_sf, device: torch.device): + from sampleworks.core.rewards.structure_factor import StructureFactorRewardFunction + _, atom_array = test_coordinates_1vme_sf + + # normalize_amplitude=True scores normalized E-values (|Ec| vs sfc.Eo), which are + # unit-variance per resolution shell, so the MSE can be tested on an absolute scale. + reward_function = StructureFactorRewardFunction( + mtz_path_1vme, + expcolumns=["Fprotein", "SIGFprotein"], + normalize_amplitude=True, + device=device, + ) + reward_function.prepare(atom_array) + return reward_function + + @pytest.fixture(scope="module") def atom_array_with_nan_coords(): """AtomArray with some NaN coordinates.""" diff --git a/tests/eval/test_generate_synthetic_sf.py b/tests/eval/test_generate_synthetic_sf.py index 39534b37..4659ef95 100644 --- a/tests/eval/test_generate_synthetic_sf.py +++ b/tests/eval/test_generate_synthetic_sf.py @@ -13,6 +13,7 @@ from sampleworks.eval.synthetic_utils import assign_occupancies from sampleworks.utils.atom_array_utils import ( detect_altlocs, + find_all_altloc_ids, keep_amino_acids, keep_polymer, load_structure_with_altlocs, @@ -121,6 +122,22 @@ def test_fprotein_matches_direct_gemmi( f_direct = _compute_fprotein(stripped_gemmi, device) np.testing.assert_allclose(np.abs(f_atomarray), np.abs(f_direct), atol=1e-3) + def test_saved_structure_loads_back_with_altlocs( + self, gemmi_structure_from_atomarray, stripped_atom_array, tmp_path + ): + """Altloc labels must survive the round trip atomarray_to_gemmi --> cif + --> atomarray. Regression guard.""" + out = tmp_path / "saved.cif" + gemmi_structure_from_atomarray.make_mmcif_document().write_file(str(out)) + + loaded = load_structure_with_altlocs(out) + + assert len(loaded) == len(stripped_atom_array) + assert "altloc_id" in loaded.get_annotation_categories() + # every real (non-blank) altloc label from the source must survive the round trip, + # not just one. find_all_altloc_ids already strips blank-altloc sentinels. + assert find_all_altloc_ids(loaded) == find_all_altloc_ids(stripped_atom_array) + def test_occupancy_warns_on_extra_values(self, stripped_atom_array, caplog): """A warning is logged when more occupancy values are provided than there are altlocs.""" altloc_info = detect_altlocs(stripped_atom_array) diff --git a/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.cif b/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.cif new file mode 100644 index 00000000..58f9e10f --- /dev/null +++ b/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.cif @@ -0,0 +1,3447 @@ +data_model +_entry.id model + +_cell.entry_id model +_cell.length_a 55.242 +_cell.length_b 95.831 +_cell.length_c 90.13 +_cell.angle_alpha 90 +_cell.angle_beta 95.43 +_cell.angle_gamma 90 + +_symmetry.entry_id model +_symmetry.space_group_name_H-M 'P 1 21 1' +_symmetry.Int_Tables_number 4 + +loop_ +_entity.id +_entity.type +A polymer + +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_seq_one_letter_code +A polypeptide(L) ? ? + + + +loop_ +_chem_comp.id +_chem_comp.type +ALA . +ARG . +ASN . +ASP . +CYS . +GLN . +GLU . +GLY . +HIS . +ILE . +LEU . +LYS . +MSE . +PHE . +PRO . +SER . +THR . +TRP . +TYR . +VAL . + +loop_ +_struct_asym.id +_struct_asym.entity_id +A ? + + + + +loop_ +_atom_type.symbol +C +N +O +S +SE + + +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . HIS A . . ? 14.1879997 -4.9380002 96.4459991 1 58.337 ? 9 A 1 +ATOM 2 C CA . HIS A . . ? 15.2700005 -5.7329998 95.8700027 1 68.028 ? 9 A 1 +ATOM 3 C CB . HIS A . . ? 16.3409996 -4.86199999 95.1740036 1 77.834 ? 9 A 1 +ATOM 4 C CG . HIS A . . ? 16.0550003 -4.63899994 93.7200012 1 85.372 ? 9 A 1 +ATOM 5 N ND1 . HIS A . . ? 16.8899994 -5.13999987 92.7310028 1 93.132 ? 9 A 1 +ATOM 6 C CE1 . HIS A . . ? 16.3449993 -4.78599977 91.5759964 1 94.854 ? 9 A 1 +ATOM 7 N NE2 . HIS A . . ? 15.2119999 -4.10099983 91.7730026 1 101.902 ? 9 A 1 +ATOM 8 C CD2 . HIS A . . ? 15.0129995 -4.01200008 93.1330032 1 84.247 ? 9 A 1 +ATOM 9 C C . HIS A . . ? 15.8640003 -6.65399981 96.935997 1 45.667 ? 9 A 1 +ATOM 10 O O . HIS A . . ? 15.6599998 -7.8579998 96.8529968 1 52.144 ? 9 A 1 +ATOM 11 N N . HIS A . . ? 16.5529995 -6.10400009 97.9489975 1 34.685 ? 10 A 1 +ATOM 12 C CA . HIS A . . ? 17.2549992 -6.94799995 98.901001 1 33.984 ? 10 A 1 +ATOM 13 C CB . HIS A . . ? 18.5750008 -6.28599977 99.3820038 1 38.751 ? 10 A 1 +ATOM 14 C CG . HIS A . . ? 19.552 -6.24700022 98.25 1 36.17 ? 10 A 1 +ATOM 15 N ND1 . HIS A . . ? 19.7689991 -5.07499981 97.5250015 1 54.034 ? 10 A 1 +ATOM 16 C CE1 . HIS A . . ? 20.6040001 -5.40600014 96.5449982 1 48.624 ? 10 A 1 +ATOM 17 N NE2 . HIS A . . ? 20.8950005 -6.71999979 96.5830002 1 54.907 ? 10 A 1 +ATOM 18 C CD2 . HIS A . . ? 20.2299995 -7.2579999 97.6689987 1 41.37 ? 10 A 1 +ATOM 19 C C . HIS A . . ? 16.3740005 -7.35599995 100.073997 1 37.801 ? 10 A 1 +ATOM 20 O O . HIS A . . ? 15.8520002 -6.51499987 100.794998 1 45.189 ? 10 A 1 +ATOM 21 N N . HIS A . . ? 16.257 -8.67099953 100.274002 1 32.156 ? 11 A 1 +ATOM 22 C CA . HIS A . . ? 15.4259996 -9.1960001 101.348 1 40.46 ? 11 A 1 +ATOM 23 C CB . HIS A . . ? 14.8299999 -10.5530005 100.921997 1 40.978 ? 11 A 1 +ATOM 24 C CG . HIS A . . ? 13.8739996 -10.4329996 99.7819977 1 42.604 ? 11 A 1 +ATOM 25 N ND1 . HIS A . . ? 14.3179998 -10.4420004 98.4690018 1 42.478 ? 11 A 1 +ATOM 26 C CE1 . HIS A . . ? 13.2220001 -10.2930002 97.7190018 1 51.454 ? 11 A 1 +ATOM 27 N NE2 . HIS A . . ? 12.1190004 -10.2089996 98.4909973 1 46.024 ? 11 A 1 +ATOM 28 C CD2 . HIS A . . ? 12.5249996 -10.3050003 99.7990036 1 46.197 ? 11 A 1 +ATOM 29 C C . HIS A . . ? 16.1359997 -9.33399963 102.698997 1 52.21 ? 11 A 1 +ATOM 30 O O . HIS A . . ? 15.4630003 -9.41899967 103.723999 1 43.363 ? 11 A 1 +ATOM 31 N N . HIS A . . ? 17.4829998 -9.32900047 102.700996 1 38.918 ? 12 A 1 +ATOM 32 C CA . HIS A . . ? 18.2639999 -9.50699997 103.917999 1 39.707 ? 12 A 1 +ATOM 33 C CB . HIS A . . ? 18.7910004 -10.9429998 104.010002 1 42.258 ? 12 A 1 +ATOM 34 C CG . HIS A . . ? 17.7369995 -12.0010004 103.865997 1 72.719 ? 12 A 1 +ATOM 35 N ND1 . HIS A . . ? 16.5720005 -11.9840002 104.636002 1 78.131 ? 12 A 1 +ATOM 36 C CE1 . HIS A . . ? 15.8669996 -13.0380001 104.257004 1 71.173 ? 12 A 1 +ATOM 37 N NE2 . HIS A . . ? 16.5079994 -13.7250004 103.300003 1 72.469 ? 12 A 1 +ATOM 38 C CD2 . HIS A . . ? 17.6940002 -13.0699997 103.041 1 64.754 ? 12 A 1 +ATOM 39 C C . HIS A . . ? 19.441 -8.53499985 103.997002 1 37.464 ? 12 A 1 +ATOM 40 O O . HIS A . . ? 19.8899994 -8.02700043 102.972 1 32.329 ? 12 A 1 +ATOM 41 N N . MSE A . . ? 19.9039993 -8.27400017 105.224998 1 38.792 ? 13 A 1 +ATOM 42 C CA A MSE A . . ? 21.1270008 -7.52299976 105.469002 0.5 39.656 ? 13 A 1 +ATOM 43 C CA B MSE A . . ? 21.1210003 -7.51399994 105.452003 0.5 39.839 ? 13 A 1 +ATOM 44 C C . MSE A . . ? 22.3190002 -8.27000046 104.877998 1 39.4135 ? 13 A 1 +ATOM 45 O O . MSE A . . ? 22.2889996 -9.49100018 104.777 1 30.2996 ? 13 A 1 +ATOM 46 C CB A MSE A . . ? 21.3850002 -7.31799984 106.959999 0.5 48.0876 ? 13 A 1 +ATOM 47 C CB B MSE A . . ? 21.2919998 -7.26599979 106.941002 0.5 48.2895 ? 13 A 1 +ATOM 48 C CG A MSE A . . ? 20.2609997 -7.79500008 107.889999 0.5 61.35 ? 13 A 1 +ATOM 49 C CG B MSE A . . ? 20.1700001 -6.39599991 107.544998 0.5 61.1116 ? 13 A 1 +ATOM 50 SE SE A MSE A . . ? 20.8630009 -7.64699984 109.755997 0.5 82.5093 ? 13 A 1 +ATOM 51 SE SE B MSE A . . ? 20.4120007 -4.50699997 107.066002 0.5 76.8036 ? 13 A 1 +ATOM 52 C CE A MSE A . . ? 21.8950005 -9.32400036 109.867996 0.5 47.3998 ? 13 A 1 +ATOM 53 C CE B MSE A . . ? 21.9780006 -4.12599993 108.203003 0.5 68.9666 ? 13 A 1 +ATOM 54 N N . PRO A . . ? 23.4050007 -7.58199978 104.458 1 34.1542 ? 14 A 1 +ATOM 55 C CA . PRO A . . ? 24.6070004 -8.2670002 104.007004 1 31.6524 ? 14 A 1 +ATOM 56 C CB . PRO A . . ? 25.6229992 -7.13800001 103.875 1 33.8218 ? 14 A 1 +ATOM 57 C CG . PRO A . . ? 24.7539997 -5.93100023 103.556 1 41.3468 ? 14 A 1 +ATOM 58 C CD . PRO A . . ? 23.5319996 -6.11600018 104.383003 1 40.3672 ? 14 A 1 +ATOM 59 C C . PRO A . . ? 25.1289997 -9.28600025 105.004997 1 27.8431 ? 14 A 1 +ATOM 60 O O . PRO A . . ? 25.059 -9.0710001 106.195999 1 25.5937 ? 14 A 1 +ATOM 61 N N . LYS A . . ? 25.5930004 -10.415 104.487999 1 24.9412 ? 15 A 1 +ATOM 62 C CA . LYS A . . ? 26.1639996 -11.4680004 105.305 1 25.9854 ? 15 A 1 +ATOM 63 C CB . LYS A . . ? 26.4650002 -12.7220001 104.488998 1 25.0405 ? 15 A 1 +ATOM 64 C CG . LYS A . . ? 26.9430008 -13.8889999 105.332001 1 29.8851 ? 15 A 1 +ATOM 65 C CD . LYS A . . ? 27.1900005 -15.1210003 104.482002 1 33.9319 ? 15 A 1 +ATOM 66 C CE . LYS A . . ? 27.1580009 -16.3589993 105.366997 1 48.1849 ? 15 A 1 +ATOM 67 N NZ . LYS A . . ? 27.4260006 -17.6000004 104.558998 1 49.278 ? 15 A 1 +ATOM 68 C C . LYS A . . ? 27.4829998 -10.9940004 105.885002 1 21.1371 ? 15 A 1 +ATOM 69 O O . LYS A . . ? 28.3360004 -10.474 105.148003 1 19.6459 ? 15 A 1 +ATOM 70 N N . ILE A . . ? 27.6469994 -11.2119999 107.192001 1 21.5501 ? 16 A 1 +ATOM 71 C CA . ILE A . . ? 28.9029999 -10.8640003 107.851997 1 21.2508 ? 16 A 1 +ATOM 72 C CB . ILE A . . ? 28.6450005 -9.80799961 108.921997 1 25.0714 ? 16 A 1 +ATOM 73 C CG1 . ILE A . . ? 28.2520008 -8.42199993 108.273003 1 25.5331 ? 16 A 1 +ATOM 74 C CG2 . ILE A . . ? 29.8570004 -9.67199993 109.818001 1 24.4485 ? 16 A 1 +ATOM 75 C CD1 . ILE A . . ? 27.6490002 -7.46000004 109.289001 1 32.0072 ? 16 A 1 +ATOM 76 C C . ILE A . . ? 29.559 -12.1029997 108.459999 1 23.0484 ? 16 A 1 +ATOM 77 O O . ILE A . . ? 28.8910007 -12.927 109.081001 1 24.4857 ? 16 A 1 +ATOM 78 N N . TRP A . . ? 30.8689995 -12.2410002 108.286003 1 21.5826 ? 17 A 1 +ATOM 79 C CA . TRP A . . ? 31.5909996 -13.3800001 108.818001 1 23.163 ? 17 A 1 +ATOM 80 C CB . TRP A . . ? 32.401001 -14.0579996 107.723 1 23.8149 ? 17 A 1 +ATOM 81 C CG . TRP A . . ? 31.7329998 -14.4729996 106.473 1 26.1605 ? 17 A 1 +ATOM 82 C CD1 . TRP A . . ? 31.2199993 -13.6680002 105.491997 1 22.4623 ? 17 A 1 +ATOM 83 N NE1 . TRP A . . ? 30.8139992 -14.4350004 104.434998 1 25.2572 ? 17 A 1 +ATOM 84 C CE2 . TRP A . . ? 31.0790005 -15.7589998 104.702003 1 24.7665 ? 17 A 1 +ATOM 85 C CZ2 . TRP A . . ? 30.8239994 -16.9150009 103.938004 1 29.4128 ? 17 A 1 +ATOM 86 C CH2 . TRP A . . ? 31.2080002 -18.1100006 104.468002 1 31.3981 ? 17 A 1 +ATOM 87 C CZ3 . TRP A . . ? 31.8029995 -18.1949997 105.732002 1 32.5372 ? 17 A 1 +ATOM 88 C CE3 . TRP A . . ? 32.0410004 -17.0720005 106.489998 1 30.2727 ? 17 A 1 +ATOM 89 C CD2 . TRP A . . ? 31.6529999 -15.8179998 105.977997 1 26.3774 ? 17 A 1 +ATOM 90 C C . TRP A . . ? 32.5629997 -12.8109999 109.838997 1 24.3229 ? 17 A 1 +ATOM 91 O O . TRP A . . ? 33.276001 -11.8470001 109.535004 1 23.3276 ? 17 A 1 +ATOM 92 N N . THR A . . ? 32.6199989 -13.4119997 111.023003 1 24.0962 ? 18 A 1 +ATOM 93 C CA . THR A . . ? 33.5999985 -13.0109997 112.011002 1 24.6474 ? 18 A 1 +ATOM 94 C CB . THR A . . ? 33.0429993 -12.0799999 113.07 1 30.1891 ? 18 A 1 +ATOM 95 O OG1 . THR A . . ? 31.9790001 -12.6709995 113.742996 1 44.1627 ? 18 A 1 +ATOM 96 C CG2 . THR A . . ? 32.5680008 -10.7969999 112.552002 1 26.5249 ? 18 A 1 +ATOM 97 C C . THR A . . ? 34.1389999 -14.3149996 112.577003 1 30.7412 ? 18 A 1 +ATOM 98 O O . THR A . . ? 33.3829994 -15.0530005 113.189003 1 32.6701 ? 18 A 1 +ATOM 99 N N . GLU A . . ? 35.4360008 -14.5869999 112.370003 1 25.1237 ? 19 A 1 +ATOM 100 C CA . GLU A . . ? 35.9609985 -15.8999996 112.656998 1 29.7056 ? 19 A 1 +ATOM 101 C CB . GLU A . . ? 35.7389984 -16.8250008 111.426003 1 33.4282 ? 19 A 1 +ATOM 102 C CG . GLU A . . ? 36.0760002 -18.2630005 111.674004 1 46.3881 ? 19 A 1 +ATOM 103 C CD . GLU A . . ? 35.5870018 -19.2220001 110.595001 1 63.7774 ? 19 A 1 +ATOM 104 O OE1 . GLU A . . ? 34.4160004 -19.0830002 110.154999 1 58.1576 ? 19 A 1 +ATOM 105 O OE2 . GLU A . . ? 36.3709984 -20.1240005 110.209 1 59.2497 ? 19 A 1 +ATOM 106 C C . GLU A . . ? 37.4350014 -15.7869997 113.005997 1 25.9199 ? 19 A 1 +ATOM 107 O O . GLU A . . ? 38.1640015 -15.0509996 112.376999 1 24.3903 ? 19 A 1 +ATOM 108 N N . ARG A . . ? 37.8499985 -16.552 114.009003 1 25.4874 ? 20 A 1 +ATOM 109 C CA . ARG A . . ? 39.2589989 -16.7600002 114.295998 1 26.3469 ? 20 A 1 +ATOM 110 C CB . ARG A . . ? 39.4720001 -17.3700008 115.683998 1 29.1608 ? 20 A 1 +ATOM 111 C CG . ARG A . . ? 40.9189987 -17.3040009 116.112 1 31.5255 ? 20 A 1 +ATOM 112 C CD . ARG A . . ? 41.0789986 -17.6860008 117.615997 1 34.9716 ? 20 A 1 +ATOM 113 N NE . ARG A . . ? 40.6459999 -19.0569992 117.753998 1 52.5006 ? 20 A 1 +ATOM 114 C CZ . ARG A . . ? 39.5880013 -19.4470005 118.445 1 66.4479 ? 20 A 1 +ATOM 115 N NH1 . ARG A . . ? 38.8330002 -18.5779991 119.099998 1 70.3731 ? 20 A 1 +ATOM 116 N NH2 . ARG A . . ? 39.2820015 -20.743 118.480003 1 77.5342 ? 20 A 1 +ATOM 117 C C . ARG A . . ? 39.8100014 -17.6669998 113.205002 1 26.5431 ? 20 A 1 +ATOM 118 O O . ARG A . . ? 39.2960014 -18.7660007 112.997002 1 29.8758 ? 20 A 1 +ATOM 119 N N . ILE A . . ? 40.7970009 -17.1690006 112.461998 1 23.2674 ? 21 A 1 +ATOM 120 C CA . ILE A . . ? 41.4080009 -17.9540005 111.402 1 25.5269 ? 21 A 1 +ATOM 121 C CB . ILE A . . ? 41.3590012 -17.1879997 110.124001 1 25.4131 ? 21 A 1 +ATOM 122 C CG1 . ILE A . . ? 41.9519997 -15.7849998 110.231003 1 26.5544 ? 21 A 1 +ATOM 123 C CG2 . ILE A . . ? 39.8759995 -17.1189995 109.601997 1 25.6587 ? 21 A 1 +ATOM 124 C CD1 . ILE A . . ? 42.2649994 -15.1920004 108.856003 1 25.4818 ? 21 A 1 +ATOM 125 C C . ILE A . . ? 42.8139992 -18.4740009 111.709 1 26.976 ? 21 A 1 +ATOM 126 O O . ILE A . . ? 43.3209991 -19.3269997 110.985001 1 29.8787 ? 21 A 1 +ATOM 127 N N . PHE A . . ? 43.4430008 -17.948 112.762001 1 26.2327 ? 22 A 1 +ATOM 128 C CA . PHE A . . ? 44.7350006 -18.4260006 113.219002 1 27.8271 ? 22 A 1 +ATOM 129 C CB . PHE A . . ? 45.9379997 -17.6289997 112.727997 1 26.4041 ? 22 A 1 +ATOM 130 C CG . PHE A . . ? 46.25 -17.8369999 111.268997 1 26.7789 ? 22 A 1 +ATOM 131 C CD1 . PHE A . . ? 46.9329987 -18.9580002 110.851997 1 31.067 ? 22 A 1 +ATOM 132 C CD2 . PHE A . . ? 45.7509995 -16.9759998 110.310997 1 26.2538 ? 22 A 1 +ATOM 133 C CE1 . PHE A . . ? 47.1860008 -19.1690006 109.507004 1 31.9976 ? 22 A 1 +ATOM 134 C CE2 . PHE A . . ? 46.0019989 -17.2059994 108.950996 1 27.3458 ? 22 A 1 +ATOM 135 C CZ . PHE A . . ? 46.7060013 -18.3220005 108.575996 1 29.9172 ? 22 A 1 +ATOM 136 C C . PHE A . . ? 44.7319984 -18.3549995 114.733002 1 29.8176 ? 22 A 1 +ATOM 137 O O . PHE A . . ? 44.1300011 -17.4629993 115.292999 1 29.1257 ? 22 A 1 +ATOM 138 N N . ASP A . . ? 45.4339981 -19.2989998 115.351997 1 31.2846 ? 23 A 1 +ATOM 139 C CA . ASP A . . ? 45.5750008 -19.3470001 116.803001 1 41.523 ? 23 A 1 +ATOM 140 C CB . ASP A . . ? 45.605999 -20.809 117.25 1 48.9171 ? 23 A 1 +ATOM 141 C CG . ASP A . . ? 44.2360001 -21.4419994 117.342003 1 58.0233 ? 23 A 1 +ATOM 142 O OD1 . ASP A . . ? 43.2400017 -20.6849995 117.422997 1 59.7928 ? 23 A 1 +ATOM 143 O OD2 . ASP A . . ? 44.1570015 -22.7040005 117.322998 1 66.2347 ? 23 A 1 +ATOM 144 C C . ASP A . . ? 46.7999992 -18.6000004 117.318001 1 36.817 ? 23 A 1 +ATOM 145 O O . ASP A . . ? 46.7089996 -17.8899994 118.306999 1 42.1689 ? 23 A 1 +ATOM 146 N N . ASP A . . ? 47.9379997 -18.7490005 116.632004 1 40.2709 ? 24 A 1 +ATOM 147 C CA . ASP A . . ? 49.1629982 -18.0470009 116.980003 1 43.3841 ? 24 A 1 +ATOM 148 C CB . ASP A . . ? 50.1430016 -18.9419994 117.777 1 49.7562 ? 24 A 1 +ATOM 149 C CG . ASP A . . ? 51.4440002 -18.2539997 118.184998 1 58.2783 ? 24 A 1 +ATOM 150 O OD1 . ASP A . . ? 51.4819984 -16.9939995 118.190002 1 55.0089 ? 24 A 1 +ATOM 151 O OD2 . ASP A . . ? 52.4350014 -18.9750004 118.468002 1 65.5505 ? 24 A 1 +ATOM 152 C C . ASP A . . ? 49.8419991 -17.5620003 115.708 1 41.5674 ? 24 A 1 +ATOM 153 O O . ASP A . . ? 50.355999 -18.3610001 114.935997 1 46.1073 ? 24 A 1 +ATOM 154 N N . PRO A . . ? 49.8219986 -16.2530003 115.387001 1 37.9196 ? 25 A 1 +ATOM 155 C CA . PRO A . . ? 49.1399994 -15.2379999 116.183998 1 44.1509 ? 25 A 1 +ATOM 156 C CB . PRO A . . ? 49.5250015 -13.9329996 115.468002 1 42.6138 ? 25 A 1 +ATOM 157 C CG . PRO A . . ? 50.5410004 -14.2959995 114.473 1 42.5831 ? 25 A 1 +ATOM 158 C CD . PRO A . . ? 50.4129982 -15.717 114.158997 1 36.2499 ? 25 A 1 +ATOM 159 C C . PRO A . . ? 47.6170006 -15.3959999 116.190002 1 32.2927 ? 25 A 1 +ATOM 160 O O . PRO A . . ? 47.0480003 -16.0189991 115.294998 1 30.1597 ? 25 A 1 +ATOM 161 N N . GLU A . . ? 46.9679985 -14.8310003 117.200996 1 31.1095 ? 26 A 1 +ATOM 162 C CA . GLU A . . ? 45.5180016 -14.8699999 117.248001 1 28.8555 ? 26 A 1 +ATOM 163 C CB . GLU A . . ? 45.0639992 -14.6210003 118.652 1 29.2957 ? 26 A 1 +ATOM 164 C CG . GLU A . . ? 43.5810013 -14.8870001 118.848999 1 32.9476 ? 26 A 1 +ATOM 165 C CD . GLU A . . ? 43.1310005 -14.6149998 120.299004 1 35.6771 ? 26 A 1 +ATOM 166 O OE1 . GLU A . . ? 43.9790001 -14.6479998 121.217003 1 44.9392 ? 26 A 1 +ATOM 167 O OE2 . GLU A . . ? 41.9679985 -14.2130003 120.488998 1 40.9418 ? 26 A 1 +ATOM 168 C C . GLU A . . ? 44.9679985 -13.8450003 116.247002 1 24.2839 ? 26 A 1 +ATOM 169 O O . GLU A . . ? 45.0919991 -12.6389999 116.466003 1 24.0318 ? 26 A 1 +ATOM 170 N N . ILE A . . ? 44.3989983 -14.3290005 115.130997 1 22.5518 ? 27 A 1 +ATOM 171 C CA . ILE A . . ? 43.9370003 -13.4750004 114.031998 1 20.5285 ? 27 A 1 +ATOM 172 C CB . ILE A . . ? 44.7540016 -13.6870003 112.762001 1 21.7155 ? 27 A 1 +ATOM 173 C CG1 . ILE A . . ? 46.2550011 -13.3529997 113.044998 1 26.0294 ? 27 A 1 +ATOM 174 C CG2 . ILE A . . ? 44.2109985 -12.9250002 111.575996 1 22.7557 ? 27 A 1 +ATOM 175 C CD1 . ILE A . . ? 47.1850014 -13.724 111.908997 1 29.7066 ? 27 A 1 +ATOM 176 C C . ILE A . . ? 42.4749985 -13.7700005 113.713997 1 21.8577 ? 27 A 1 +ATOM 177 O O . ILE A . . ? 42.1110001 -14.9289999 113.556999 1 21.4101 ? 27 A 1 +ATOM 178 N N . TYR A . . ? 41.6489983 -12.71 113.679001 1 21.8879 ? 28 A 1 +ATOM 179 C CA . TYR A . . ? 40.2610016 -12.7849998 113.283997 1 20.2793 ? 28 A 1 +ATOM 180 C CB . TYR A . . ? 39.3699989 -12.0500002 114.282997 1 21.5241 ? 28 A 1 +ATOM 181 C CG . TYR A . . ? 39.394001 -12.6859999 115.650002 1 25.898 ? 28 A 1 +ATOM 182 C CD1 . TYR A . . ? 40.4710007 -12.4969997 116.500999 1 29.5095 ? 28 A 1 +ATOM 183 C CD2 . TYR A . . ? 38.375 -13.54 116.057999 1 27.8615 ? 28 A 1 +ATOM 184 C CE1 . TYR A . . ? 40.5149994 -13.1110001 117.750999 1 32.3739 ? 28 A 1 +ATOM 185 C CE2 . TYR A . . ? 38.4059982 -14.1599998 117.310997 1 32.108 ? 28 A 1 +ATOM 186 C CZ . TYR A . . ? 39.4749985 -13.9399996 118.146004 1 34.5387 ? 28 A 1 +ATOM 187 O OH . TYR A . . ? 39.5379982 -14.5369997 119.374001 1 38.8008 ? 28 A 1 +ATOM 188 C C . TYR A . . ? 40.1209984 -12.1540003 111.908997 1 19.6175 ? 28 A 1 +ATOM 189 O O . TYR A . . ? 40.7509995 -11.1359997 111.657997 1 20.5565 ? 28 A 1 +ATOM 190 N N . VAL A . . ? 39.2210007 -12.6960001 111.067001 1 19.0692 ? 29 A 1 +ATOM 191 C CA . VAL A . . ? 38.7099991 -11.9750004 109.912003 1 17.9729 ? 29 A 1 +ATOM 192 C CB . VAL A . . ? 38.6920013 -12.8400002 108.637001 1 19.1699 ? 29 A 1 +ATOM 193 C CG1 . VAL A . . ? 37.8540001 -14.1099997 108.762001 1 26.5672 ? 29 A 1 +ATOM 194 C CG2 . VAL A . . ? 38.2869987 -12.0419998 107.422997 1 18.5231 ? 29 A 1 +ATOM 195 C C . VAL A . . ? 37.3370018 -11.408 110.232002 1 20.3109 ? 29 A 1 +ATOM 196 O O . VAL A . . ? 36.5400009 -12.0360003 110.933998 1 21.546 ? 29 A 1 +ATOM 197 N N . LEU A . . ? 37.1069984 -10.1829996 109.738998 1 18.745 ? 30 A 1 +ATOM 198 C CA . LEU A . . ? 35.8009987 -9.5539999 109.697998 1 19.6297 ? 30 A 1 +ATOM 199 C CB . LEU A . . ? 35.7980003 -8.2130003 110.43 1 23.0032 ? 30 A 1 +ATOM 200 C CG . LEU A . . ? 36.2529984 -8.32400036 111.901001 1 28.9111 ? 30 A 1 +ATOM 201 C CD1 . LEU A . . ? 37.6590004 -7.83199978 112.033997 1 33.162 ? 30 A 1 +ATOM 202 C CD2 . LEU A . . ? 35.3650017 -7.54899979 112.830002 1 40.1876 ? 30 A 1 +ATOM 203 C C . LEU A . . ? 35.5029984 -9.3409996 108.212997 1 16.9482 ? 30 A 1 +ATOM 204 O O . LEU A . . ? 36.1139984 -8.49199963 107.572998 1 17.2445 ? 30 A 1 +ATOM 205 N N . ARG A . . ? 34.5760002 -10.1280003 107.672997 1 18.1229 ? 31 A 1 +ATOM 206 C CA . ARG A . . ? 34.2709999 -10.0640001 106.244003 1 17.3475 ? 31 A 1 +ATOM 207 C CB . ARG A . . ? 34.5709991 -11.4440002 105.577003 1 17.7541 ? 31 A 1 +ATOM 208 C CG . ARG A . . ? 33.9900017 -11.6099997 104.181 1 18.9426 ? 31 A 1 +ATOM 209 C CD . ARG A . . ? 34.4239998 -12.9110003 103.515999 1 20.9934 ? 31 A 1 +ATOM 210 N NE . ARG A . . ? 33.4350014 -13.2779999 102.515999 1 21.8066 ? 31 A 1 +ATOM 211 C CZ . ARG A . . ? 33.2630005 -14.4820004 101.989998 1 21.4387 ? 31 A 1 +ATOM 212 N NH1 . ARG A . . ? 34.1879997 -15.4130001 102.111 1 21.2086 ? 31 A 1 +ATOM 213 N NH2 . ARG A . . ? 32.1520004 -14.7410002 101.281998 1 21.4528 ? 31 A 1 +ATOM 214 C C . ARG A . . ? 32.8059998 -9.68099976 106.067001 1 16.2294 ? 31 A 1 +ATOM 215 O O . ARG A . . ? 31.8859997 -10.2740002 106.683998 1 19.0096 ? 31 A 1 +ATOM 216 N N . ILE A . . ? 32.5579987 -8.70699978 105.184998 1 14.3551 ? 32 A 1 +ATOM 217 C CA . ILE A . . ? 31.2000008 -8.37100029 104.793999 1 15.2827 ? 32 A 1 +ATOM 218 C CB . ILE A . . ? 30.7740002 -6.94799995 105.172997 1 16.1998 ? 32 A 1 +ATOM 219 C CG1 . ILE A . . ? 29.3010006 -6.71799994 104.876999 1 18.5826 ? 32 A 1 +ATOM 220 C CG2 . ILE A . . ? 31.6170006 -5.92600012 104.487999 1 17.1409 ? 32 A 1 +ATOM 221 C CD1 . ILE A . . ? 28.7169991 -5.51599979 105.601997 1 20.1317 ? 32 A 1 +ATOM 222 C C . ILE A . . ? 31.0429993 -8.63000011 103.292 1 15.1357 ? 32 A 1 +ATOM 223 O O . ILE A . . ? 31.9230003 -8.31200027 102.494003 1 16.3851 ? 32 A 1 +ATOM 224 N N . ASP A . . ? 29.8959999 -9.22000027 102.938004 1 15.7017 ? 33 A 1 +ATOM 225 C CA . ASP A . . ? 29.6110001 -9.65200043 101.581001 1 17.1253 ? 33 A 1 +ATOM 226 C CB . ASP A . . ? 28.9829998 -11.0129995 101.621002 1 16.323 ? 33 A 1 +ATOM 227 C CG . ASP A . . ? 29.9899998 -12.1160002 101.880997 1 22.1326 ? 33 A 1 +ATOM 228 O OD1 . ASP A . . ? 31.1800003 -11.7950001 102.059998 1 21.7392 ? 33 A 1 +ATOM 229 O OD2 . ASP A . . ? 29.573 -13.2950001 101.932999 1 22.6885 ? 33 A 1 +ATOM 230 C C . ASP A . . ? 28.6959991 -8.60599995 100.939003 1 19.6601 ? 33 A 1 +ATOM 231 O O . ASP A . . ? 27.5259991 -8.54300022 101.247002 1 18.0445 ? 33 A 1 +ATOM 232 N N . ASP A . . ? 29.2749996 -7.74499989 100.120003 1 17.5605 ? 34 A 1 +ATOM 233 C CA . ASP A . . ? 28.5139999 -6.67199993 99.4960022 1 17.3857 ? 34 A 1 +ATOM 234 C CB . ASP A . . ? 29.4430008 -5.52299976 99.1569977 1 17.8837 ? 34 A 1 +ATOM 235 C CG . ASP A . . ? 28.7320004 -4.2249999 98.7649994 1 19.6305 ? 34 A 1 +ATOM 236 O OD1 . ASP A . . ? 27.4689999 -4.2420001 98.6790009 1 21.124 ? 34 A 1 +ATOM 237 O OD2 . ASP A . . ? 29.4440002 -3.18499994 98.5759964 1 18.2257 ? 34 A 1 +ATOM 238 C C . ASP A . . ? 27.7970009 -7.16699982 98.2389984 1 19.0789 ? 34 A 1 +ATOM 239 O O . ASP A . . ? 28.4150009 -7.33199978 97.1660004 1 17.4281 ? 34 A 1 +ATOM 240 N N . ASP A . . ? 26.5189991 -7.46099997 98.439003 1 21.129 ? 35 A 1 +ATOM 241 C CA . ASP A . . ? 25.6119995 -7.86399984 97.3860016 1 23.5928 ? 35 A 1 +ATOM 242 C CB . ASP A . . ? 24.7800007 -9.06099987 97.8389969 1 29.138 ? 35 A 1 +ATOM 243 C CG . ASP A . . ? 23.9599991 -8.86999989 99.0849991 1 32.4912 ? 35 A 1 +ATOM 244 O OD1 . ASP A . . ? 24.0200005 -7.76300001 99.697998 1 34.4734 ? 35 A 1 +ATOM 245 O OD2 . ASP A . . ? 23.3169994 -9.81999969 99.5029984 1 43.1929 ? 35 A 1 +ATOM 246 C C . ASP A . . ? 24.7259998 -6.6869998 96.9690018 1 22.6925 ? 35 A 1 +ATOM 247 O O . ASP A . . ? 23.7810001 -6.88100004 96.2229996 1 27.005 ? 35 A 1 +ATOM 248 N N . ARG A . . ? 24.9629993 -5.49700022 97.5339966 1 18.9452 ? 36 A 1 +ATOM 249 C CA . ARG A . . ? 24.2450008 -4.27899981 97.1669998 1 19.6643 ? 36 A 1 +ATOM 250 C CB . ARG A . . ? 24.2530003 -3.26099992 98.2839966 1 26.3381 ? 36 A 1 +ATOM 251 C CG . ARG A . . ? 23.0849991 -3.27900004 99.2040024 1 38.3612 ? 36 A 1 +ATOM 252 C CD . ARG A . . ? 22.9540005 -4.53399992 99.9639969 1 43.6327 ? 36 A 1 +ATOM 253 N NE . ARG A . . ? 21.7900009 -4.48999977 100.848 1 50.0946 ? 36 A 1 +ATOM 254 C CZ . ARG A . . ? 21.2730007 -5.5539999 101.446999 1 51.8176 ? 36 A 1 +ATOM 255 N NH1 . ARG A . . ? 21.875 -6.73799992 101.389999 1 35.0862 ? 36 A 1 +ATOM 256 N NH2 . ARG A . . ? 20.1240005 -5.43300009 102.112999 1 50.534 ? 36 A 1 +ATOM 257 C C . ARG A . . ? 24.9029999 -3.65499997 95.9250031 1 20.9116 ? 36 A 1 +ATOM 258 O O . ARG A . . ? 24.2180004 -3.22600007 95.0049973 1 23.0721 ? 36 A 1 +ATOM 259 N N . ILE A . . ? 26.2229996 -3.57599998 95.9209976 1 21.1406 ? 37 A 1 +ATOM 260 C CA . ILE A . . ? 26.9610004 -2.94899988 94.8270035 1 17.9062 ? 37 A 1 +ATOM 261 C CB . ILE A . . ? 28.4349995 -2.90700006 95.211998 1 19.4475 ? 37 A 1 +ATOM 262 C CG1 . ILE A . . ? 29.323 -2.05900002 94.2870026 1 21.4232 ? 37 A 1 +ATOM 263 C CG2 . ILE A . . ? 29.0209999 -4.28800011 95.2990036 1 18.5575 ? 37 A 1 +ATOM 264 C CD1 . ILE A . . ? 30.6779995 -1.67900002 94.9459991 1 21.0225 ? 37 A 1 +ATOM 265 C C . ILE A . . ? 26.6860008 -3.62599993 93.4990005 1 23.8818 ? 37 A 1 +ATOM 266 O O . ILE A . . ? 26.552 -4.83699989 93.4179993 1 22.3148 ? 37 A 1 +ATOM 267 N N . ARG A . . ? 26.5499992 -2.81299996 92.4440002 1 19.1118 ? 38 A 1 +ATOM 268 C CA . ARG A . . ? 26.3250008 -3.27900004 91.1019974 1 17.7604 ? 38 A 1 +ATOM 269 C CB . ARG A . . ? 25.0820007 -2.62899995 90.5429993 1 21.4841 ? 38 A 1 +ATOM 270 C CG . ARG A . . ? 23.7929993 -3.03699994 91.3799973 1 29.1299 ? 38 A 1 +ATOM 271 C CD . ARG A . . ? 22.4529991 -2.65199995 90.762001 1 34.8062 ? 38 A 1 +ATOM 272 N NE . ARG A . . ? 22.3050003 -3.27099991 89.4609985 1 53.4399 ? 38 A 1 +ATOM 273 C CZ . ARG A . . ? 21.8369999 -2.65400004 88.3820038 1 71.507 ? 38 A 1 +ATOM 274 N NH1 . ARG A . . ? 21.2479992 -1.47000003 88.461998 1 66.9712 ? 38 A 1 +ATOM 275 N NH2 . ARG A . . ? 21.9500008 -3.25 87.1959991 1 57.2254 ? 38 A 1 +ATOM 276 C C . ARG A . . ? 27.5489998 -3.04200006 90.2129974 1 18.0059 ? 38 A 1 +ATOM 277 O O . ARG A . . ? 27.8199997 -3.84100008 89.3099976 1 17.6979 ? 38 A 1 +ATOM 278 N N . TYR A . . ? 28.2380009 -1.92400002 90.4469986 1 16.5982 ? 39 A 1 +ATOM 279 C CA . TYR A . . ? 29.2849998 -1.43299997 89.5559998 1 17.736 ? 39 A 1 +ATOM 280 C CB . TYR A . . ? 28.8110008 -0.216000006 88.7669983 1 17.0134 ? 39 A 1 +ATOM 281 C CG . TYR A . . ? 27.5079994 -0.43599999 88.052002 1 17.6958 ? 39 A 1 +ATOM 282 C CD1 . TYR A . . ? 27.4319992 -1.26900005 86.9520035 1 21.9495 ? 39 A 1 +ATOM 283 C CD2 . TYR A . . ? 26.3640003 0.185000002 88.4749985 1 16.4992 ? 39 A 1 +ATOM 284 C CE1 . TYR A . . ? 26.2220001 -1.50699997 86.322998 1 23.0553 ? 39 A 1 +ATOM 285 C CE2 . TYR A . . ? 25.1599998 0.00600000005 87.8320007 1 20.3273 ? 39 A 1 +ATOM 286 C CZ . TYR A . . ? 25.0849991 -0.864000022 86.7740021 1 23.0029 ? 39 A 1 +ATOM 287 O OH . TYR A . . ? 23.9099998 -1.07500005 86.1949997 1 27.3184 ? 39 A 1 +ATOM 288 C C . TYR A . . ? 30.493 -1.05900002 90.427002 1 17.0668 ? 39 A 1 +ATOM 289 O O . TYR A . . ? 30.4689999 -0.0489999987 91.1330032 1 18.0132 ? 39 A 1 +ATOM 290 N N . PHE A . . ? 31.5319996 -1.87 90.3570023 1 14.1692 ? 40 A 1 +ATOM 291 C CA . PHE A . . ? 32.7220001 -1.64100003 91.1559982 1 14.8592 ? 40 A 1 +ATOM 292 C CB . PHE A . . ? 33.6399994 -2.829 91.1880035 1 15.1073 ? 40 A 1 +ATOM 293 C CG . PHE A . . ? 34.6240005 -2.75200009 92.3450012 1 15.9336 ? 40 A 1 +ATOM 294 C CD1 . PHE A . . ? 34.1759987 -2.79999995 93.6549988 1 17.6616 ? 40 A 1 +ATOM 295 C CD2 . PHE A . . ? 35.9819984 -2.6329999 92.1259995 1 18.2295 ? 40 A 1 +ATOM 296 C CE1 . PHE A . . ? 35.0480003 -2.65499997 94.7040024 1 18.2332 ? 40 A 1 +ATOM 297 C CE2 . PHE A . . ? 36.8660011 -2.58299994 93.1880035 1 20.5453 ? 40 A 1 +ATOM 298 C CZ . PHE A . . ? 36.4020004 -2.59299994 94.4580002 1 16.9966 ? 40 A 1 +ATOM 299 C C . PHE A . . ? 33.4230003 -0.405999988 90.5830002 1 16.3875 ? 40 A 1 +ATOM 300 O O . PHE A . . ? 33.5149994 -0.254999995 89.3779984 1 16.1108 ? 40 A 1 +ATOM 301 N N . GLU A . . ? 33.875 0.472000003 91.4649963 1 17.2649 ? 41 A 1 +ATOM 302 C CA . GLU A . . ? 34.4309998 1.77100003 91.0770035 1 20.9815 ? 41 A 1 +ATOM 303 C CB . GLU A . . ? 35.7509995 1.546 90.2559967 1 21.5624 ? 41 A 1 +ATOM 304 C CG . GLU A . . ? 36.9249992 0.953000009 91.0599976 1 27.5027 ? 41 A 1 +ATOM 305 C CD . GLU A . . ? 38.2150002 0.700999975 90.2570038 1 31.6013 ? 41 A 1 +ATOM 306 O OE1 . GLU A . . ? 38.2010002 0.708000004 88.9789963 1 30.2672 ? 41 A 1 +ATOM 307 O OE2 . GLU A . . ? 39.2490005 0.483999997 90.9430008 1 33.3825 ? 41 A 1 +ATOM 308 C C . GLU A . . ? 33.4440002 2.60299993 90.2529984 1 21.3428 ? 41 A 1 +ATOM 309 O O . GLU A . . ? 33.8720016 3.43499994 89.4639969 1 19.5994 ? 41 A 1 +ATOM 310 N N . ALA A . . ? 32.1269989 2.32399988 90.387001 1 18.7266 ? 42 A 1 +ATOM 311 C CA . ALA A . . ? 31.0639992 2.90400004 89.6139984 1 17.5413 ? 42 A 1 +ATOM 312 C CB . ALA A . . ? 30.9360008 4.43200016 89.8730011 1 19.6447 ? 42 A 1 +ATOM 313 C C . ALA A . . ? 31.1849995 2.61999989 88.112999 1 18.4524 ? 42 A 1 +ATOM 314 O O . ALA A . . ? 30.5909996 3.32599998 87.3249969 1 20.9606 ? 42 A 1 +ATOM 315 N N . VAL A . . ? 31.8640003 1.53999996 87.7350006 1 17.7482 ? 43 A 1 +ATOM 316 C CA . VAL A . . ? 31.9810009 1.16900003 86.3359985 1 18.5815 ? 43 A 1 +ATOM 317 C CB . VAL A . . ? 33.2340012 1.79700005 85.6819992 1 24.926 ? 43 A 1 +ATOM 318 C CG1 . VAL A . . ? 34.4339981 1.56900001 86.4349976 1 25.1775 ? 43 A 1 +ATOM 319 C CG2 . VAL A . . ? 33.4529991 1.28699994 84.2330017 1 34.2492 ? 43 A 1 +ATOM 320 C C . VAL A . . ? 31.8869991 -0.331999987 86.0530014 1 17.7501 ? 43 A 1 +ATOM 321 O O . VAL A . . ? 31.1930008 -0.709999979 85.1190033 1 18.2054 ? 43 A 1 +ATOM 322 N N . TRP A . . ? 32.5509987 -1.20200002 86.8180008 1 14.6853 ? 44 A 1 +ATOM 323 C CA . TRP A . . ? 32.6769981 -2.60899997 86.4300003 1 14.8711 ? 44 A 1 +ATOM 324 C CB . TRP A . . ? 33.9609985 -3.204 86.9049988 1 14.5726 ? 44 A 1 +ATOM 325 C CG . TRP A . . ? 35.1230011 -2.31100011 86.6449966 1 16.0773 ? 44 A 1 +ATOM 326 C CD1 . TRP A . . ? 35.9119987 -1.722 87.5839996 1 18.7486 ? 44 A 1 +ATOM 327 N NE1 . TRP A . . ? 36.8409996 -0.91900003 86.9800034 1 16.6853 ? 44 A 1 +ATOM 328 C CE2 . TRP A . . ? 36.6730003 -0.976000011 85.6320038 1 15.1272 ? 44 A 1 +ATOM 329 C CZ2 . TRP A . . ? 37.3829994 -0.342000008 84.5830002 1 17.8091 ? 44 A 1 +ATOM 330 C CH2 . TRP A . . ? 36.9580002 -0.569000006 83.2949982 1 20.7407 ? 44 A 1 +ATOM 331 C CZ3 . TRP A . . ? 35.9119987 -1.45700002 83.0210037 1 18.0775 ? 44 A 1 +ATOM 332 C CE3 . TRP A . . ? 35.2449989 -2.09500003 84.0370026 1 16.4921 ? 44 A 1 +ATOM 333 C CD2 . TRP A . . ? 35.6069984 -1.85399997 85.3779984 1 14.4123 ? 44 A 1 +ATOM 334 C C . TRP A . . ? 31.507 -3.46600008 86.9189987 1 16.1107 ? 44 A 1 +ATOM 335 O O . TRP A . . ? 31.2539997 -3.55900002 88.1139984 1 17.217 ? 44 A 1 +ATOM 336 N N . GLU A . . ? 30.7639999 -4.04400015 85.9860001 1 16.2836 ? 45 A 1 +ATOM 337 C CA . GLU A . . ? 29.5510006 -4.78399992 86.3259964 1 17.3324 ? 45 A 1 +ATOM 338 C CB . GLU A . . ? 28.7420006 -5.17700005 85.038002 1 21.148 ? 45 A 1 +ATOM 339 C CG . GLU A . . ? 28.5979996 -4.02299976 84.0400009 1 26.1935 ? 45 A 1 +ATOM 340 C CD . GLU A . . ? 29.6959991 -3.7249999 82.9759979 1 25.3264 ? 45 A 1 +ATOM 341 O OE1 . GLU A . . ? 30.9179993 -3.86899996 83.197998 1 20.8642 ? 45 A 1 +ATOM 342 O OE2 . GLU A . . ? 29.2770004 -3.20099998 81.9169998 1 26.9427 ? 45 A 1 +ATOM 343 C C . GLU A . . ? 29.9389992 -6.04500008 87.1070023 1 17.8945 ? 45 A 1 +ATOM 344 O O . GLU A . . ? 30.6949997 -6.87599993 86.6009979 1 18.5923 ? 45 A 1 +ATOM 345 N N . ILE A . . ? 29.4629993 -6.14400005 88.3690033 1 16.9949 ? 46 A 1 +ATOM 346 C CA . ILE A . . ? 29.7310009 -7.30700016 89.2009964 1 16.2152 ? 46 A 1 +ATOM 347 C CB . ILE A . . ? 30.8630009 -6.99599981 90.2669983 1 16.8553 ? 46 A 1 +ATOM 348 C CG1 . ILE A . . ? 30.573 -5.73099995 91.1320038 1 16.1605 ? 46 A 1 +ATOM 349 C CG2 . ILE A . . ? 32.2070007 -6.94299984 89.6259995 1 17.2398 ? 46 A 1 +ATOM 350 C CD1 . ILE A . . ? 31.3110008 -5.68400002 92.439003 1 17.1087 ? 46 A 1 +ATOM 351 C C . ILE A . . ? 28.4249992 -7.78100014 89.8359985 1 18.7956 ? 46 A 1 +ATOM 352 O O . ILE A . . ? 28.1940002 -7.65399981 91.0650024 1 17.7585 ? 46 A 1 +ATOM 353 N N . PRO A . . ? 27.5739994 -8.44799995 89.0699997 1 18.6374 ? 47 A 1 +ATOM 354 C CA . PRO A . . ? 26.3969994 -9.08699989 89.6539993 1 24.5306 ? 47 A 1 +ATOM 355 C CB . PRO A . . ? 25.7080002 -9.73499966 88.4410019 1 27.5841 ? 47 A 1 +ATOM 356 C CG . PRO A . . ? 26.7080002 -9.7869997 87.3610001 1 26.4772 ? 47 A 1 +ATOM 357 C CD . PRO A . . ? 27.7180004 -8.69699955 87.6100006 1 20.6579 ? 47 A 1 +ATOM 358 C C . PRO A . . ? 26.7479992 -10.1070004 90.7490005 1 20.4611 ? 47 A 1 +ATOM 359 O O . PRO A . . ? 25.9319992 -10.3889999 91.6289978 1 21.4763 ? 47 A 1 +ATOM 360 N N . GLU A . . ? 27.9619999 -10.6330004 90.7070007 1 16.2877 ? 48 A 1 +ATOM 361 C CA . GLU A . . ? 28.4459991 -11.6020002 91.7060013 1 18.6365 ? 48 A 1 +ATOM 362 C CB . GLU A . . ? 29.6550007 -12.3570004 91.1719971 1 17.8964 ? 48 A 1 +ATOM 363 C CG . GLU A . . ? 30.9500008 -11.6040001 90.9489975 1 17.4729 ? 48 A 1 +ATOM 364 C CD . GLU A . . ? 31.1259995 -11.0179996 89.5339966 1 21.9343 ? 48 A 1 +ATOM 365 O OE1 . GLU A . . ? 30.1420002 -10.4759998 88.9860001 1 23.2062 ? 48 A 1 +ATOM 366 O OE2 . GLU A . . ? 32.1980019 -11.2019997 88.9430008 1 24.3029 ? 48 A 1 +ATOM 367 C C . GLU A . . ? 28.8120003 -10.9809999 93.052002 1 19.4035 ? 48 A 1 +ATOM 368 O O . GLU A . . ? 29.0429993 -11.6750002 94.038002 1 19.8904 ? 48 A 1 +ATOM 369 N N . GLY A . . ? 28.9360008 -9.64900017 93.0930023 1 16.9214 ? 49 A 1 +ATOM 370 C CA . GLY A . . ? 29.3390007 -8.9630003 94.3160019 1 17.8545 ? 49 A 1 +ATOM 371 C C . GLY A . . ? 30.8239994 -9.0170002 94.6100006 1 15.2875 ? 49 A 1 +ATOM 372 O O . GLY A . . ? 31.632 -9.53899956 93.8290024 1 15.2765 ? 49 A 1 +ATOM 373 N N . ILE A . . ? 31.1700001 -8.44499969 95.7580032 1 15.745 ? 50 A 1 +ATOM 374 C CA . ILE A . . ? 32.5289993 -8.38199997 96.2699966 1 12.8075 ? 50 A 1 +ATOM 375 C CB . ILE A . . ? 33.2729988 -7.17600012 95.6969986 1 13.2941 ? 50 A 1 +ATOM 376 C CG1 . ILE A . . ? 34.8069992 -7.31400013 95.8290024 1 15.4035 ? 50 A 1 +ATOM 377 C CG2 . ILE A . . ? 32.757 -5.85200024 96.2340012 1 14.34 ? 50 A 1 +ATOM 378 C CD1 . ILE A . . ? 35.644001 -6.1170001 95.2659988 1 13.1675 ? 50 A 1 +ATOM 379 C C . ILE A . . ? 32.4910011 -8.35499954 97.7819977 1 12.6248 ? 50 A 1 +ATOM 380 O O . ILE A . . ? 31.5970001 -7.76100016 98.3610001 1 15.4528 ? 50 A 1 +ATOM 381 N N . SER A . . ? 33.5009995 -8.96100044 98.4169998 1 12.7448 ? 51 A 1 +ATOM 382 C CA . SER A . . ? 33.5670013 -8.83100033 99.8550034 1 12.6803 ? 51 A 1 +ATOM 383 C CB . SER A . . ? 33.9449997 -10.1429996 100.485001 1 15.5792 ? 51 A 1 +ATOM 384 O OG . SER A . . ? 35.3400002 -10.474 100.478996 1 16.3442 ? 51 A 1 +ATOM 385 C C . SER A . . ? 34.5919991 -7.75099993 100.260002 1 12.6368 ? 51 A 1 +ATOM 386 O O . SER A . . ? 35.4840012 -7.42999983 99.5 1 13.1641 ? 51 A 1 +ATOM 387 N N . TYR A . . ? 34.4580002 -7.2420001 101.471001 1 13.3917 ? 52 A 1 +ATOM 388 C CA . TYR A . . ? 35.4749985 -6.42299986 102.126999 1 12.7184 ? 52 A 1 +ATOM 389 C CB . TYR A . . ? 34.9659996 -5.01599979 102.499001 1 15.6934 ? 52 A 1 +ATOM 390 C CG . TYR A . . ? 34.2350006 -4.33400011 101.398003 1 14.7873 ? 52 A 1 +ATOM 391 C CD1 . TYR A . . ? 34.8520012 -4.10099983 100.176003 1 15.0591 ? 52 A 1 +ATOM 392 C CD2 . TYR A . . ? 32.8880005 -4.01499987 101.526001 1 15.0136 ? 52 A 1 +ATOM 393 C CE1 . TYR A . . ? 34.1389999 -3.60299993 99.0979996 1 14.964 ? 52 A 1 +ATOM 394 C CE2 . TYR A . . ? 32.1860008 -3.47099996 100.483002 1 16.8907 ? 52 A 1 +ATOM 395 C CZ . TYR A . . ? 32.8079987 -3.29999995 99.2389984 1 14.4363 ? 52 A 1 +ATOM 396 O OH . TYR A . . ? 32.0579987 -2.87299991 98.1729965 1 15.7888 ? 52 A 1 +ATOM 397 C C . TYR A . . ? 35.9459991 -7.1869998 103.366997 1 14.7416 ? 52 A 1 +ATOM 398 O O . TYR A . . ? 35.1119995 -7.53499985 104.222 1 15.1547 ? 52 A 1 +ATOM 399 N N . ASN A . . ? 37.2739983 -7.39900017 103.445999 1 14.7602 ? 53 A 1 +ATOM 400 C CA . ASN A . . ? 37.8849983 -8.19900036 104.485001 1 16.2321 ? 53 A 1 +ATOM 401 C CB . ASN A . . ? 38.6539993 -9.3739996 103.924004 1 15.0077 ? 53 A 1 +ATOM 402 C CG . ASN A . . ? 37.9150009 -10.243 102.958 1 16.3752 ? 53 A 1 +ATOM 403 O OD1 . ASN A . . ? 36.6739998 -10.283 102.905998 1 16.9219 ? 53 A 1 +ATOM 404 N ND2 . ASN A . . ? 38.7019997 -10.9160004 102.126999 1 17.6311 ? 53 A 1 +ATOM 405 C C . ASN A . . ? 38.8479996 -7.329 105.303001 1 14.9603 ? 53 A 1 +ATOM 406 O O . ASN A . . ? 39.8050003 -6.73199987 104.759003 1 16.8511 ? 53 A 1 +ATOM 407 N N . ALA A . . ? 38.5620003 -7.25600004 106.605003 1 15.5321 ? 54 A 1 +ATOM 408 C CA . ALA A . . ? 39.4410019 -6.62200022 107.574997 1 15.1306 ? 54 A 1 +ATOM 409 C CB . ALA A . . ? 38.7669983 -5.49100018 108.323997 1 18.03 ? 54 A 1 +ATOM 410 C C . ALA A . . ? 39.8699989 -7.67399979 108.584999 1 15.4851 ? 54 A 1 +ATOM 411 O O . ALA A . . ? 39.3100014 -8.76900005 108.654999 1 16.6355 ? 54 A 1 +ATOM 412 N N . TYR A . . ? 40.9399986 -7.3829999 109.320999 1 14.9504 ? 55 A 1 +ATOM 413 C CA . TYR A . . ? 41.5 -8.36600018 110.224998 1 16.7517 ? 55 A 1 +ATOM 414 C CB . TYR A . . ? 42.769001 -9.02000046 109.614998 1 16.8944 ? 55 A 1 +ATOM 415 C CG . TYR A . . ? 42.5349998 -9.67199993 108.273003 1 15.6449 ? 55 A 1 +ATOM 416 C CD1 . TYR A . . ? 42.1479988 -11.0010004 108.189003 1 16.634 ? 55 A 1 +ATOM 417 C CD2 . TYR A . . ? 42.5629997 -8.92300034 107.095001 1 15.8105 ? 55 A 1 +ATOM 418 C CE1 . TYR A . . ? 41.8429985 -11.585 106.961998 1 16.3163 ? 55 A 1 +ATOM 419 C CE2 . TYR A . . ? 42.2919998 -9.50800037 105.862999 1 16.0137 ? 55 A 1 +ATOM 420 C CZ . TYR A . . ? 41.9529991 -10.8520002 105.804001 1 14.9423 ? 55 A 1 +ATOM 421 O OH . TYR A . . ? 41.6479988 -11.4689999 104.610001 1 18.0421 ? 55 A 1 +ATOM 422 C C . TYR A . . ? 41.8380013 -7.74300003 111.581001 1 17.7582 ? 55 A 1 +ATOM 423 O O . TYR A . . ? 42.144001 -6.55700016 111.686996 1 17.7565 ? 55 A 1 +ATOM 424 N N . LEU A . . ? 41.7470016 -8.56000042 112.619003 1 16.5461 ? 56 A 1 +ATOM 425 C CA . LEU A . . ? 42.1590004 -8.14900017 113.945999 1 17.315 ? 56 A 1 +ATOM 426 C CB . LEU A . . ? 40.9939995 -8.04800034 114.882004 1 18.7978 ? 56 A 1 +ATOM 427 C CG . LEU A . . ? 41.3349991 -7.64099979 116.296997 1 22.8389 ? 56 A 1 +ATOM 428 C CD1 . LEU A . . ? 41.605999 -6.17500019 116.350998 1 24.7293 ? 56 A 1 +ATOM 429 C CD2 . LEU A . . ? 40.269001 -8.03899956 117.241997 1 27.7758 ? 56 A 1 +ATOM 430 C C . LEU A . . ? 43.1910019 -9.13700008 114.472 1 19.2197 ? 56 A 1 +ATOM 431 O O . LEU A . . ? 42.9729996 -10.3459997 114.513 1 22.9986 ? 56 A 1 +ATOM 432 N N . VAL A . . ? 44.3339996 -8.59899998 114.876999 1 20.0096 ? 57 A 1 +ATOM 433 C CA . VAL A . . ? 45.3950005 -9.38899994 115.446999 1 19.7214 ? 57 A 1 +ATOM 434 C CB . VAL A . . ? 46.7159996 -9.11200047 114.789001 1 19.6221 ? 57 A 1 +ATOM 435 C CG1 . VAL A . . ? 47.7540016 -10.1450005 115.232002 1 20.9312 ? 57 A 1 +ATOM 436 C CG2 . VAL A . . ? 46.5830002 -9.07299995 113.274002 1 19.1411 ? 57 A 1 +ATOM 437 C C . VAL A . . ? 45.4640007 -9.09799957 116.944 1 22.2829 ? 57 A 1 +ATOM 438 O O . VAL A . . ? 45.7179985 -7.96899986 117.344002 1 20.0342 ? 57 A 1 +ATOM 439 N N . LYS A . . ? 45.1599998 -10.1110001 117.765999 1 24.0149 ? 58 A 1 +ATOM 440 C CA . LYS A . . ? 45.1959991 -9.92500019 119.208 1 24.1788 ? 58 A 1 +ATOM 441 C CB . LYS A . . ? 44.0200005 -10.6070004 119.939003 1 29.8247 ? 58 A 1 +ATOM 442 C CG . LYS A . . ? 42.6860008 -10.0799999 119.43 1 29.4776 ? 58 A 1 +ATOM 443 C CD . LYS A . . ? 41.4910011 -10.6420002 120.166 1 37.7937 ? 58 A 1 +ATOM 444 C CE . LYS A . . ? 41.1949997 -9.94999981 121.434998 1 45.6043 ? 58 A 1 +ATOM 445 N NZ . LYS A . . ? 39.9020004 -10.4350004 121.954002 1 48.9105 ? 58 A 1 +ATOM 446 C C . LYS A . . ? 46.5180016 -10.4499998 119.730003 1 26.2752 ? 58 A 1 +ATOM 447 O O . LYS A . . ? 46.7840004 -11.6420002 119.662003 1 28.2108 ? 58 A 1 +ATOM 448 N N . LEU A . . ? 47.3089981 -9.54599953 120.288002 1 26.7949 ? 59 A 1 +ATOM 449 C CA . LEU A . . ? 48.6580009 -9.87699986 120.718002 1 28.1388 ? 59 A 1 +ATOM 450 C CB . LEU A . . ? 49.6430016 -9.05900002 119.917 1 27.6482 ? 59 A 1 +ATOM 451 C CG . LEU A . . ? 49.5569992 -9.32499981 118.434998 1 27.2545 ? 59 A 1 +ATOM 452 C CD1 . LEU A . . ? 50.25 -8.27999973 117.654999 1 34.1765 ? 59 A 1 +ATOM 453 C CD2 . LEU A . . ? 50.1230011 -10.6750002 118.101997 1 31.3606 ? 59 A 1 +ATOM 454 C C . LEU A . . ? 48.8110008 -9.65499973 122.206001 1 29.6336 ? 59 A 1 +ATOM 455 O O . LEU A . . ? 47.8600006 -9.31499958 122.890999 1 30.7005 ? 59 A 1 +ATOM 456 N N . ASN A . . ? 50.0289993 -9.89700031 122.696999 1 33.7465 ? 60 A 1 +ATOM 457 C CA . ASN A . . ? 50.3499985 -9.67300034 124.099998 1 34.6804 ? 60 A 1 +ATOM 458 C CB . ASN A . . ? 51.4760017 -10.6260004 124.434998 1 36.4489 ? 60 A 1 +ATOM 459 C CG . ASN A . . ? 51.7480011 -10.7349997 125.883003 1 39.8632 ? 60 A 1 +ATOM 460 O OD1 . ASN A . . ? 51.0299988 -10.1820002 126.711998 1 41.7477 ? 60 A 1 +ATOM 461 N ND2 . ASN A . . ? 52.7770004 -11.4960003 126.210999 1 42.933 ? 60 A 1 +ATOM 462 C C . ASN A . . ? 50.7229996 -8.20100021 124.292 1 33.833 ? 60 A 1 +ATOM 463 O O . ASN A . . ? 51.8419991 -7.81899977 123.957001 1 33.8227 ? 60 A 1 +ATOM 464 N N . GLY A . . ? 49.7849998 -7.39799976 124.815002 1 33.1641 ? 61 A 1 +ATOM 465 C CA . GLY A . . ? 49.9510002 -5.954 124.989998 1 32.5772 ? 61 A 1 +ATOM 466 C C . GLY A . . ? 49.6080017 -5.06400013 123.781998 1 29.9166 ? 61 A 1 +ATOM 467 O O . GLY A . . ? 49.8400002 -3.86100006 123.800003 1 30.5113 ? 61 A 1 +ATOM 468 N N . ALA A . . ? 49.0239983 -5.6420002 122.736 1 27.717 ? 62 A 1 +ATOM 469 C CA . ALA A . . ? 48.5200005 -4.88100004 121.584 1 26.257 ? 62 A 1 +ATOM 470 C CB . ALA A . . ? 49.6080017 -4.63100004 120.553001 1 25.9991 ? 62 A 1 +ATOM 471 C C . ALA A . . ? 47.3540001 -5.59499979 120.914001 1 24.4723 ? 62 A 1 +ATOM 472 O O . ALA A . . ? 47.262001 -6.82200003 120.960999 1 27.2726 ? 62 A 1 +ATOM 473 N N . ASN A . . ? 46.4700012 -4.78999996 120.299004 1 22.2142 ? 63 A 1 +ATOM 474 C CA . ASN A . . ? 45.4059982 -5.27699995 119.454002 1 22.7515 ? 63 A 1 +ATOM 475 C CB . ASN A . . ? 44.0540009 -5.20100021 120.167 1 24.4301 ? 63 A 1 +ATOM 476 C CG . ASN A . . ? 43.9500008 -6.11100006 121.331001 1 28.1398 ? 63 A 1 +ATOM 477 O OD1 . ASN A . . ? 44.0670013 -7.32999992 121.211998 1 29.4184 ? 63 A 1 +ATOM 478 N ND2 . ASN A . . ? 43.8040009 -5.55200005 122.539001 1 28.843 ? 63 A 1 +ATOM 479 C C . ASN A . . ? 45.4799995 -4.42600012 118.174004 1 20.539 ? 63 A 1 +ATOM 480 O O . ASN A . . ? 45.355999 -3.1960001 118.203003 1 21.0302 ? 63 A 1 +ATOM 481 N N . VAL A . . ? 45.7159996 -5.11000013 117.07 1 18.9674 ? 64 A 1 +ATOM 482 C CA . VAL A . . ? 46.0589981 -4.47399998 115.800003 1 19.0849 ? 64 A 1 +ATOM 483 C CB . VAL A . . ? 47.3689995 -4.96400023 115.188004 1 21.4004 ? 64 A 1 +ATOM 484 C CG1 . VAL A . . ? 47.6800003 -4.21600008 113.889 1 23.1543 ? 64 A 1 +ATOM 485 C CG2 . VAL A . . ? 48.5309982 -4.84200001 116.211998 1 22.9242 ? 64 A 1 +ATOM 486 C C . VAL A . . ? 44.9049988 -4.70499992 114.846001 1 20.0785 ? 64 A 1 +ATOM 487 O O . VAL A . . ? 44.6310005 -5.85300016 114.480003 1 17.6598 ? 64 A 1 +ATOM 488 N N . LEU A . . ? 44.2770004 -3.60800004 114.422997 1 18.0437 ? 65 A 1 +ATOM 489 C CA . LEU A . . ? 43.2869987 -3.69099998 113.360001 1 17.9357 ? 65 A 1 +ATOM 490 C CB . LEU A . . ? 42.2420006 -2.66799998 113.589996 1 18.7951 ? 65 A 1 +ATOM 491 C CG . LEU A . . ? 41.1640015 -2.56200004 112.554001 1 24.0946 ? 65 A 1 +ATOM 492 C CD1 . LEU A . . ? 40.2840004 -3.80800009 112.568001 1 26.5551 ? 65 A 1 +ATOM 493 C CD2 . LEU A . . ? 40.3040009 -1.32099998 112.834999 1 24.9116 ? 65 A 1 +ATOM 494 C C . LEU A . . ? 43.9790001 -3.47799993 112.018997 1 19.4611 ? 65 A 1 +ATOM 495 O O . LEU A . . ? 44.7729988 -2.55500007 111.872002 1 20.4692 ? 65 A 1 +ATOM 496 N N . ILE A . . ? 43.632 -4.3210001 111.041 1 18.4374 ? 66 A 1 +ATOM 497 C CA . ILE A . . ? 44.1860008 -4.2420001 109.700996 1 17.1322 ? 66 A 1 +ATOM 498 C CB . ILE A . . ? 45.0830002 -5.46099997 109.388 1 17.9699 ? 66 A 1 +ATOM 499 C CG1 . ILE A . . ? 46.1800003 -5.69700003 110.471001 1 20.6706 ? 66 A 1 +ATOM 500 C CG2 . ILE A . . ? 45.6899986 -5.25099993 107.948997 1 19.7726 ? 66 A 1 +ATOM 501 C CD1 . ILE A . . ? 47.3590012 -6.70300007 110.075996 1 24.415 ? 66 A 1 +ATOM 502 C C . ILE A . . ? 43.0299988 -4.046 108.717003 1 18.7043 ? 66 A 1 +ATOM 503 O O . ILE A . . ? 42.1590004 -4.90399981 108.528 1 18.6294 ? 66 A 1 +ATOM 504 N N . ASP A . . ? 43.0340004 -2.84200001 108.134003 1 19.0561 ? 67 A 1 +ATOM 505 C CA . ASP A . . ? 42.1040001 -2.4230001 107.097 1 19.3677 ? 67 A 1 +ATOM 506 C CB . ASP A . . ? 42.257 -3.3210001 105.838997 1 23.3057 ? 67 A 1 +ATOM 507 C CG . ASP A . . ? 43.7389984 -3.18199992 105.218002 1 31.3981 ? 67 A 1 +ATOM 508 O OD1 . ASP A . . ? 44.3450012 -2.01799989 105.287003 1 30.9612 ? 67 A 1 +ATOM 509 O OD2 . ASP A . . ? 44.2470016 -4.17700005 104.537003 1 29.7186 ? 67 A 1 +ATOM 510 C C . ASP A . . ? 40.723999 -2.26799989 107.727997 1 17.9104 ? 67 A 1 +ATOM 511 O O . ASP A . . ? 40.6310005 -2.08699989 108.928001 1 20.4612 ? 67 A 1 +ATOM 512 N N . GLY A . . ? 39.6689987 -2.21600008 106.905998 1 18.8278 ? 68 A 1 +ATOM 513 C CA . GLY A . . ? 38.355999 -1.78199995 107.357002 1 18.8148 ? 68 A 1 +ATOM 514 C C . GLY A . . ? 37.3349991 -2.18600011 106.300003 1 15.3714 ? 68 A 1 +ATOM 515 O O . GLY A . . ? 37.6339989 -3.04099989 105.445 1 16.942 ? 68 A 1 +ATOM 516 N N . TRP A . . ? 36.1489983 -1.56500006 106.367996 1 16.5682 ? 69 A 1 +ATOM 517 C CA . TRP A . . ? 35.0900002 -1.81900001 105.415001 1 16.126 ? 69 A 1 +ATOM 518 C CB . TRP A . . ? 33.8650017 -2.43600011 106.025002 1 17.9991 ? 69 A 1 +ATOM 519 C CG . TRP A . . ? 33.9850006 -3.83400011 106.537003 1 17.7323 ? 69 A 1 +ATOM 520 C CD1 . TRP A . . ? 35.0309982 -4.68499994 106.383003 1 16.0918 ? 69 A 1 +ATOM 521 N NE1 . TRP A . . ? 34.7630005 -5.88100004 107.003998 1 17.0749 ? 69 A 1 +ATOM 522 C CE2 . TRP A . . ? 33.5099983 -5.82800007 107.57 1 16.0103 ? 69 A 1 +ATOM 523 C CZ2 . TRP A . . ? 32.8370018 -6.7670002 108.351997 1 18.9781 ? 69 A 1 +ATOM 524 C CH2 . TRP A . . ? 31.5960007 -6.41300011 108.839996 1 20.6696 ? 69 A 1 +ATOM 525 C CZ3 . TRP A . . ? 31.0359993 -5.15299988 108.567001 1 20.3565 ? 69 A 1 +ATOM 526 C CE3 . TRP A . . ? 31.7070007 -4.22800016 107.802002 1 18.2207 ? 69 A 1 +ATOM 527 C CD2 . TRP A . . ? 32.9980011 -4.54099989 107.332001 1 17.4554 ? 69 A 1 +ATOM 528 C C . TRP A . . ? 34.6899986 -0.515999973 104.754997 1 18.5433 ? 69 A 1 +ATOM 529 O O . TRP A . . ? 34.9609985 0.552999973 105.272003 1 19.466 ? 69 A 1 +ATOM 530 N N . LYS A . . ? 33.9580002 -0.625 103.637001 1 18.6148 ? 70 A 1 +ATOM 531 C CA . LYS A . . ? 33.3759995 0.535000026 102.963997 1 19.9183 ? 70 A 1 +ATOM 532 C CB . LYS A . . ? 32.6259995 0.0529999994 101.698997 1 22.4904 ? 70 A 1 +ATOM 533 C CG . LYS A . . ? 32.2150002 1.10000002 100.644997 1 25.6801 ? 70 A 1 +ATOM 534 C CD . LYS A . . ? 31.6669998 0.317000002 99.4049988 1 27.4173 ? 70 A 1 +ATOM 535 C CE . LYS A . . ? 31.0209999 1.125 98.322998 1 35.5095 ? 70 A 1 +ATOM 536 N NZ . LYS A . . ? 29.6289997 1.35399997 98.6480026 1 42.1389 ? 70 A 1 +ATOM 537 C C . LYS A . . ? 32.4860001 1.31099999 103.911003 1 20.2816 ? 70 A 1 +ATOM 538 O O . LYS A . . ? 31.8250008 0.728999972 104.779999 1 19.3772 ? 70 A 1 +ATOM 539 N N . GLY A . . ? 32.4770012 2.63700008 103.732002 1 22.3394 ? 71 A 1 +ATOM 540 C CA . GLY A . . ? 31.8330002 3.55500007 104.663002 1 25 ? 71 A 1 +ATOM 541 C C . GLY A . . ? 30.3320007 3.43099999 104.877998 1 24.6244 ? 71 A 1 +ATOM 542 O O . GLY A . . ? 29.816 3.71199989 105.962997 1 22.6859 ? 71 A 1 +ATOM 543 N N . ASN A . . ? 29.6380005 2.92400002 103.867996 1 20.3924 ? 72 A 1 +ATOM 544 C CA . ASN A . . ? 28.2080002 2.671 104.028 1 29.2099 ? 72 A 1 +ATOM 545 C CB . ASN A . . ? 27.4979992 2.51300001 102.709999 1 28.1282 ? 72 A 1 +ATOM 546 C CG . ASN A . . ? 28.0230007 1.40600002 101.870003 1 37.1686 ? 72 A 1 +ATOM 547 O OD1 . ASN A . . ? 29.2240009 1.23099995 101.755997 1 37.1962 ? 72 A 1 +ATOM 548 N ND2 . ASN A . . ? 27.1350002 0.61500001 101.223 1 37.1853 ? 72 A 1 +ATOM 549 C C . ASN A . . ? 27.9249992 1.5 104.981003 1 25.317 ? 72 A 1 +ATOM 550 O O . ASN A . . ? 26.8190002 1.37899995 105.498001 1 27.7144 ? 72 A 1 +ATOM 551 N N . TYR A . . ? 28.9669991 0.736999989 105.335999 1 22.2248 ? 73 A 1 +ATOM 552 C CA . TYR A . . ? 28.8570004 -0.340000004 106.293999 1 20.2688 ? 73 A 1 +ATOM 553 C CB . TYR A . . ? 29.3169994 -1.625 105.639999 1 21.3292 ? 73 A 1 +ATOM 554 C CG . TYR A . . ? 28.5139999 -2.0480001 104.427002 1 21.8541 ? 73 A 1 +ATOM 555 C CD1 . TYR A . . ? 27.1509991 -2.25999999 104.517998 1 25.0777 ? 73 A 1 +ATOM 556 C CD2 . TYR A . . ? 29.1310005 -2.29999995 103.207001 1 22.0273 ? 73 A 1 +ATOM 557 C CE1 . TYR A . . ? 26.3899994 -2.648 103.412003 1 27.5797 ? 73 A 1 +ATOM 558 C CE2 . TYR A . . ? 28.3729992 -2.70600009 102.078003 1 23.5837 ? 73 A 1 +ATOM 559 C CZ . TYR A . . ? 27.0079994 -2.91300011 102.202003 1 27.9785 ? 73 A 1 +ATOM 560 O OH . TYR A . . ? 26.2380009 -3.30200005 101.099998 1 28.8353 ? 73 A 1 +ATOM 561 C C . TYR A . . ? 29.6389999 -0.0350000001 107.579002 1 22.3607 ? 73 A 1 +ATOM 562 O O . TYR A . . ? 29.9169998 -0.947000027 108.350998 1 22.3621 ? 73 A 1 +ATOM 563 N N . ALA A . . ? 29.8619995 1.25399995 107.903999 1 21.4656 ? 74 A 1 +ATOM 564 C CA . ALA A . . ? 30.6140003 1.60300004 109.109001 1 22.1237 ? 74 A 1 +ATOM 565 C CB . ALA A . . ? 30.8369999 3.08200002 109.178001 1 24.4096 ? 74 A 1 +ATOM 566 C C . ALA A . . ? 29.9669991 1.11399996 110.401001 1 27.1022 ? 74 A 1 +ATOM 567 O O . ALA A . . ? 30.625 0.592999995 111.32 1 25.0964 ? 74 A 1 +ATOM 568 N N . LYS A . . ? 28.6509991 1.301 110.494003 1 23.4261 ? 75 A 1 +ATOM 569 C CA . LYS A . . ? 27.9500008 0.859000027 111.678001 1 26.3824 ? 75 A 1 +ATOM 570 C CB . LYS A . . ? 26.4960003 1.34500003 111.637001 1 34.9183 ? 75 A 1 +ATOM 571 C CG . LYS A . . ? 26.4120007 2.88000011 111.635002 1 53.3742 ? 75 A 1 +ATOM 572 C CD . LYS A . . ? 25.1800003 3.44400001 112.342003 1 76.1588 ? 75 A 1 +ATOM 573 C CE . LYS A . . ? 25 4.92700005 112.082001 1 80.8808 ? 75 A 1 +ATOM 574 N NZ . LYS A . . ? 24.4249992 5.1880002 110.736 1 80.7794 ? 75 A 1 +ATOM 575 C C . LYS A . . ? 28.0330009 -0.658999979 111.877998 1 23.5891 ? 75 A 1 +ATOM 576 O O . LYS A . . ? 28.2849998 -1.12800002 112.983002 1 24.9733 ? 75 A 1 +ATOM 577 N N . GLU A . . ? 27.7779999 -1.41600001 110.82 1 26.198 ? 76 A 1 +ATOM 578 C CA . GLU A . . ? 27.9540005 -2.86199999 110.850998 1 25.1767 ? 76 A 1 +ATOM 579 C CB . GLU A . . ? 27.6450005 -3.42799997 109.488998 1 28.2082 ? 76 A 1 +ATOM 580 C CG . GLU A . . ? 26.1860008 -3.32399988 109.069 1 36.824 ? 76 A 1 +ATOM 581 C CD . GLU A . . ? 25.7220001 -2.02399993 108.402 1 40.7874 ? 76 A 1 +ATOM 582 O OE1 . GLU A . . ? 26.4729996 -1.028 108.389 1 32.4285 ? 76 A 1 +ATOM 583 O OE2 . GLU A . . ? 24.573 -1.99699998 107.904999 1 44.6324 ? 76 A 1 +ATOM 584 C C . GLU A . . ? 29.3600006 -3.31999993 111.249001 1 24.072 ? 76 A 1 +ATOM 585 O O . GLU A . . ? 29.5009995 -4.31400013 111.966003 1 21.8699 ? 76 A 1 +ATOM 586 N N . PHE A . . ? 30.3850002 -2.602 110.75 1 23.4864 ? 77 A 1 +ATOM 587 C CA . PHE A . . ? 31.7679996 -2.86800003 111.083 1 22.3958 ? 77 A 1 +ATOM 588 C CB . PHE A . . ? 32.7150002 -1.96399999 110.302002 1 20.2414 ? 77 A 1 +ATOM 589 C CG . PHE A . . ? 34.1609993 -2.21099997 110.608002 1 19.457 ? 77 A 1 +ATOM 590 C CD1 . PHE A . . ? 34.7869987 -3.375 110.186996 1 20.9464 ? 77 A 1 +ATOM 591 C CD2 . PHE A . . ? 34.8849983 -1.30700004 111.367996 1 19.6596 ? 77 A 1 +ATOM 592 C CE1 . PHE A . . ? 36.1119995 -3.64199996 110.549004 1 25.5172 ? 77 A 1 +ATOM 593 C CE2 . PHE A . . ? 36.2019997 -1.57299995 111.695 1 23.0189 ? 77 A 1 +ATOM 594 C CZ . PHE A . . ? 36.8170013 -2.72399998 111.240997 1 23.3041 ? 77 A 1 +ATOM 595 C C . PHE A . . ? 32.0029984 -2.69300008 112.573997 1 23.8627 ? 77 A 1 +ATOM 596 O O . PHE A . . ? 32.5839996 -3.56200004 113.197998 1 20.9399 ? 77 A 1 +ATOM 597 N N . ILE A . . ? 31.566 -1.56700003 113.144997 1 25.1667 ? 78 A 1 +ATOM 598 C CA . ILE A . . ? 31.8409996 -1.36199999 114.559998 1 23.9177 ? 78 A 1 +ATOM 599 C CB . ILE A . . ? 31.5739994 0.101999998 114.927002 1 31.6519 ? 78 A 1 +ATOM 600 C CG1 . ILE A . . ? 32.7890015 0.916000009 114.407997 1 29.3536 ? 78 A 1 +ATOM 601 C CG2 . ILE A . . ? 31.3899994 0.261000007 116.425003 1 39.7697 ? 78 A 1 +ATOM 602 C CD1 . ILE A . . ? 32.4630013 2.04299998 114.083 1 41.7177 ? 78 A 1 +ATOM 603 C C . ILE A . . ? 31.1100006 -2.37599993 115.427002 1 25.3882 ? 78 A 1 +ATOM 604 O O . ILE A . . ? 31.632 -2.7980001 116.447998 1 27.3753 ? 78 A 1 +ATOM 605 N N . ASP A . . ? 29.8990002 -2.76699996 115.028 1 27.8704 ? 79 A 1 +ATOM 606 C CA A ASP A . . ? 29.1480007 -3.78600001 115.735001 0.5 30.0406 ? 79 A 1 +ATOM 607 C CA B ASP A . . ? 29.1590004 -3.77999997 115.764999 0.5 30.0142 ? 79 A 1 +ATOM 608 C C . ASP A . . ? 29.8670006 -5.1329999 115.664001 1 29.9692 ? 79 A 1 +ATOM 609 O O . ASP A . . ? 30.0039997 -5.82600021 116.663002 1 30.862 ? 79 A 1 +ATOM 610 C CB A ASP A . . ? 27.7509995 -3.8829999 115.136002 0.5 31.5349 ? 79 A 1 +ATOM 611 C CB B ASP A . . ? 27.6900005 -3.88800001 115.297997 0.5 31.5892 ? 79 A 1 +ATOM 612 C CG A ASP A . . ? 26.8700008 -4.87799978 115.822998 0.5 36.3158 ? 79 A 1 +ATOM 613 C CG B ASP A . . ? 26.8430004 -2.67799997 115.611 0.5 36.0528 ? 79 A 1 +ATOM 614 O OD1 A ASP A . . ? 26.434 -4.59000015 116.926003 0.5 39.6265 ? 79 A 1 +ATOM 615 O OD1 B ASP A . . ? 27.3449993 -1.773 116.287003 0.5 37.2976 ? 79 A 1 +ATOM 616 O OD2 A ASP A . . ? 26.6240005 -5.96299982 115.233002 0.5 38.9422 ? 79 A 1 +ATOM 617 O OD2 B ASP A . . ? 25.6609993 -2.62199998 115.135002 0.5 44.2306 ? 79 A 1 +ATOM 618 N N . ALA A . . ? 30.316 -5.51300001 114.468002 1 25.4073 ? 80 A 1 +ATOM 619 C CA . ALA A . . ? 31.0489998 -6.76900005 114.317001 1 26.9047 ? 80 A 1 +ATOM 620 C CB . ALA A . . ? 31.3430004 -7.05100012 112.824997 1 26.821 ? 80 A 1 +ATOM 621 C C . ALA A . . ? 32.3730011 -6.77799988 115.095001 1 28.0491 ? 80 A 1 +ATOM 622 O O . ALA A . . ? 32.6990013 -7.74900007 115.769997 1 27.0099 ? 80 A 1 +ATOM 623 N N . LEU A . . ? 33.125 -5.67399979 115.032997 1 23.5756 ? 81 A 1 +ATOM 624 C CA . LEU A . . ? 34.3919983 -5.59700012 115.746002 1 23.836 ? 81 A 1 +ATOM 625 C CB . LEU A . . ? 35.0320015 -4.27400017 115.438004 1 25.4494 ? 81 A 1 +ATOM 626 C CG . LEU A . . ? 36.3790016 -4.01399994 116.057999 1 25.9118 ? 81 A 1 +ATOM 627 C CD1 . LEU A . . ? 37.401001 -5.03200006 115.587997 1 26.4004 ? 81 A 1 +ATOM 628 C CD2 . LEU A . . ? 36.7910004 -2.60899997 115.712997 1 27.2019 ? 81 A 1 +ATOM 629 C C . LEU A . . ? 34.1430016 -5.74100018 117.245003 1 27.2571 ? 81 A 1 +ATOM 630 O O . LEU A . . ? 34.862999 -6.46400023 117.932999 1 26.162 ? 81 A 1 +ATOM 631 N N . SER A . . ? 33.1030006 -5.07000017 117.751999 1 26.661 ? 82 A 1 +ATOM 632 C CA . SER A . . ? 32.8240013 -5.08799982 119.181 1 28.0415 ? 82 A 1 +ATOM 633 C C . SER A . . ? 32.4840012 -6.47599983 119.735001 1 29.7841 ? 82 A 1 +ATOM 634 O O . SER A . . ? 32.4780006 -6.68400002 120.950996 1 32.7446 ? 82 A 1 +ATOM 635 C CB A SER A . . ? 31.7320004 -4.07399988 119.504997 0.5 28.8764 ? 82 A 1 +ATOM 636 C CB B SER A . . ? 31.6889992 -4.13199997 119.518997 0.5 29.9014 ? 82 A 1 +ATOM 637 O OG A SER A . . ? 32.0629997 -2.79500008 118.982002 0.5 26.7687 ? 82 A 1 +ATOM 638 O OG B SER A . . ? 30.4449997 -4.67500019 119.106003 0.5 30.3448 ? 82 A 1 +ATOM 639 N N . LYS A . . ? 32.243 -7.44799995 118.862999 1 31.7089 ? 83 A 1 +ATOM 640 C CA . LYS A . . ? 31.9130001 -8.79599953 119.290001 1 39.4496 ? 83 A 1 +ATOM 641 C CB . LYS A . . ? 31.052 -9.53199959 118.225998 1 42.7403 ? 83 A 1 +ATOM 642 C CG . LYS A . . ? 29.6070004 -9.02999973 118.190002 1 54.7116 ? 83 A 1 +ATOM 643 C CD . LYS A . . ? 28.75 -9.81099987 117.18 1 66.9889 ? 83 A 1 +ATOM 644 C CE . LYS A . . ? 27.2830009 -9.43999958 117.239998 1 81.999 ? 83 A 1 +ATOM 645 N NZ . LYS A . . ? 27.007 -8.15100002 116.554001 1 87.5295 ? 83 A 1 +ATOM 646 C C . LYS A . . ? 33.2050018 -9.54500008 119.574997 1 34.7065 ? 83 A 1 +ATOM 647 O O . LYS A . . ? 33.2039986 -10.4750004 120.358002 1 39.7692 ? 83 A 1 +ATOM 648 N N . ILE A . . ? 34.3120003 -9.11800003 118.958 1 29.2643 ? 84 A 1 +ATOM 649 C CA . ILE A . . ? 35.5620003 -9.80799961 119.170998 1 31.4278 ? 84 A 1 +ATOM 650 C CB . ILE A . . ? 36.2249985 -10.2460003 117.910004 1 31.4754 ? 84 A 1 +ATOM 651 C CG1 . ILE A . . ? 36.5019989 -9.14000034 116.971001 1 33.4504 ? 84 A 1 +ATOM 652 C CG2 . ILE A . . ? 35.348999 -11.309 117.234001 1 41.5249 ? 84 A 1 +ATOM 653 C CD1 . ILE A . . ? 37.0740013 -9.65400028 115.615997 1 38.363 ? 84 A 1 +ATOM 654 C C . ILE A . . ? 36.5289993 -9.05200005 120.063004 1 32.9178 ? 84 A 1 +ATOM 655 O O . ILE A . . ? 37.4860001 -9.64900017 120.528999 1 32.0737 ? 84 A 1 +ATOM 656 N N . VAL A . . ? 36.3250008 -7.74900007 120.247002 1 31.9249 ? 85 A 1 +ATOM 657 C CA . VAL A . . ? 37.2099991 -7.00899982 121.126999 1 31.6376 ? 85 A 1 +ATOM 658 C CB . VAL A . . ? 38.5489998 -6.62900019 120.400002 1 28.6484 ? 85 A 1 +ATOM 659 C CG1 . VAL A . . ? 38.3209991 -5.55499983 119.341003 1 27.0004 ? 85 A 1 +ATOM 660 C CG2 . VAL A . . ? 39.6259995 -6.19999981 121.426003 1 32.3416 ? 85 A 1 +ATOM 661 C C . VAL A . . ? 36.4749985 -5.7670002 121.601997 1 32.1633 ? 85 A 1 +ATOM 662 O O . VAL A . . ? 35.6399994 -5.23000002 120.889999 1 30.7018 ? 85 A 1 +ATOM 663 N N . ASP A . . ? 36.757 -5.34800005 122.831001 1 29.6796 ? 86 A 1 +ATOM 664 C CA . ASP A . . ? 36.3409996 -4.02299976 123.253998 1 32.6133 ? 86 A 1 +ATOM 665 C CB . ASP A . . ? 36.6230011 -3.8210001 124.718002 1 36.1186 ? 86 A 1 +ATOM 666 C CG . ASP A . . ? 36.2080002 -2.4749999 125.244003 1 40.4386 ? 86 A 1 +ATOM 667 O OD1 . ASP A . . ? 35.9900017 -1.54499996 124.413002 1 40.3264 ? 86 A 1 +ATOM 668 O OD2 . ASP A . . ? 36.0950012 -2.33899999 126.487999 1 42.2862 ? 86 A 1 +ATOM 669 C C . ASP A . . ? 37.1329994 -3.03900003 122.392998 1 30.625 ? 86 A 1 +ATOM 670 O O . ASP A . . ? 38.355999 -3.00300002 122.461998 1 31.7443 ? 86 A 1 +ATOM 671 N N . PRO A . . ? 36.4949989 -2.19899988 121.555 1 32.4091 ? 87 A 1 +ATOM 672 C CA . PRO A . . ? 37.2550011 -1.26900005 120.717003 1 31.0925 ? 87 A 1 +ATOM 673 C CB . PRO A . . ? 36.1629982 -0.486000001 119.987 1 32.9414 ? 87 A 1 +ATOM 674 C CG . PRO A . . ? 34.9179993 -1.42499995 120.045998 1 33.8627 ? 87 A 1 +ATOM 675 C CD . PRO A . . ? 35.0369987 -2.10899997 121.365997 1 35.6315 ? 87 A 1 +ATOM 676 C C . PRO A . . ? 38.1969986 -0.335000008 121.481003 1 30.8112 ? 87 A 1 +ATOM 677 O O . PRO A . . ? 39.230999 0.0590000004 120.939003 1 28.0033 ? 87 A 1 +ATOM 678 N N . LYS A . . ? 37.9179993 -0.0710000023 122.775002 1 31.3839 ? 88 A 1 +ATOM 679 C CA . LYS A . . ? 38.8370018 0.69599998 123.614998 1 31.0686 ? 88 A 1 +ATOM 680 C CB . LYS A . . ? 38.2410011 0.903999984 125.043999 1 40.5862 ? 88 A 1 +ATOM 681 C CG . LYS A . . ? 36.7859993 1.43200004 125.066002 1 60.295 ? 88 A 1 +ATOM 682 C CD . LYS A . . ? 36.6150017 2.86999989 125.556999 1 69.8016 ? 88 A 1 +ATOM 683 C CE . LYS A . . ? 35.1640015 3.28900003 125.595001 1 74.3683 ? 88 A 1 +ATOM 684 N NZ . LYS A . . ? 34.651001 3.57399988 124.223 1 81.6899 ? 88 A 1 +ATOM 685 C C . LYS A . . ? 40.2169991 0.0599999987 123.769997 1 32.4178 ? 88 A 1 +ATOM 686 O O . LYS A . . ? 41.1870003 0.718999982 124.139 1 33.4869 ? 88 A 1 +ATOM 687 N N . GLU A . . ? 40.3149986 -1.25100005 123.537003 1 28.7819 ? 89 A 1 +ATOM 688 C CA . GLU A . . ? 41.5660019 -1.972 123.713997 1 30.3023 ? 89 A 1 +ATOM 689 C CB . GLU A . . ? 41.2789993 -3.36500001 124.279999 1 32.3922 ? 89 A 1 +ATOM 690 C CG . GLU A . . ? 40.7210007 -3.18700004 125.696999 1 48.0974 ? 89 A 1 +ATOM 691 C CD . GLU A . . ? 40.5359993 -4.41499996 126.546997 1 56.8391 ? 89 A 1 +ATOM 692 O OE1 . GLU A . . ? 40.5499992 -5.53599977 125.997002 1 60.9459 ? 89 A 1 +ATOM 693 O OE2 . GLU A . . ? 40.3499985 -4.25 127.771004 1 70.5325 ? 89 A 1 +ATOM 694 C C . GLU A . . ? 42.3639984 -2.08299994 122.417999 1 26.5664 ? 89 A 1 +ATOM 695 O O . GLU A . . ? 43.4360008 -2.69799995 122.424004 1 27.1031 ? 89 A 1 +ATOM 696 N N . ILE A . . ? 41.8930016 -1.42400002 121.348 1 26.0762 ? 90 A 1 +ATOM 697 C CA . ILE A . . ? 42.6749992 -1.329 120.125 1 23.8777 ? 90 A 1 +ATOM 698 C CB . ILE A . . ? 41.7649994 -1 118.911003 1 25.0391 ? 90 A 1 +ATOM 699 C CG1 . ILE A . . ? 40.7729988 -2.18700004 118.707001 1 28.5152 ? 90 A 1 +ATOM 700 C CG2 . ILE A . . ? 42.6069984 -0.786000013 117.643997 1 22.6412 ? 90 A 1 +ATOM 701 C CD1 . ILE A . . ? 39.7509995 -1.95299995 117.793999 1 34.4857 ? 90 A 1 +ATOM 702 C C . ILE A . . ? 43.8390007 -0.354000002 120.348 1 25.1615 ? 90 A 1 +ATOM 703 O O . ILE A . . ? 43.644001 0.720000029 120.877998 1 26.3787 ? 90 A 1 +ATOM 704 N N . THR A . . ? 45.0299988 -0.709999979 119.893997 1 22.5539 ? 91 A 1 +ATOM 705 C CA . THR A . . ? 46.2120018 0.118000001 120.060997 1 23.683 ? 91 A 1 +ATOM 706 C CB . THR A . . ? 47.2719994 -0.699000001 120.871002 1 25.111 ? 91 A 1 +ATOM 707 O OG1 . THR A . . ? 47.5219994 -1.95700002 120.213997 1 25.7839 ? 91 A 1 +ATOM 708 C CG2 . THR A . . ? 46.8440018 -0.927999973 122.282997 1 27.8272 ? 91 A 1 +ATOM 709 C C . THR A . . ? 46.8250008 0.630999982 118.761002 1 22.9911 ? 91 A 1 +ATOM 710 O O . THR A . . ? 47.5830002 1.60399997 118.763 1 23.5197 ? 91 A 1 +ATOM 711 N N . HIS A . . ? 46.5960007 -0.128000006 117.688004 1 22.0499 ? 92 A 1 +ATOM 712 C CA . HIS A . . ? 47.1940002 0.0960000008 116.389999 1 19.9223 ? 92 A 1 +ATOM 713 C CB . HIS A . . ? 48.4269981 -0.825999975 116.163002 1 21.6217 ? 92 A 1 +ATOM 714 C CG . HIS A . . ? 49.5390015 -0.703999996 117.150002 1 22.2617 ? 92 A 1 +ATOM 715 N ND1 . HIS A . . ? 49.4309998 -1.22599995 118.407997 1 23.9166 ? 92 A 1 +ATOM 716 C CE1 . HIS A . . ? 50.5719986 -0.917999983 119.026001 1 26.386 ? 92 A 1 +ATOM 717 N NE2 . HIS A . . ? 51.4199982 -0.305000007 118.182999 1 25.5057 ? 92 A 1 +ATOM 718 C CD2 . HIS A . . ? 50.75 -0.127000004 117.013 1 25.7933 ? 92 A 1 +ATOM 719 C C . HIS A . . ? 46.2150002 -0.209000006 115.278 1 20.0699 ? 92 A 1 +ATOM 720 O O . HIS A . . ? 45.4379997 -1.15199995 115.360001 1 20.0044 ? 92 A 1 +ATOM 721 N N . ILE A . . ? 46.3079987 0.561999977 114.196999 1 20.7054 ? 93 A 1 +ATOM 722 C CA . ILE A . . ? 45.519001 0.345999986 113.005997 1 17.6302 ? 93 A 1 +ATOM 723 C CB . ILE A . . ? 44.3479996 1.34200001 112.818001 1 19.3702 ? 93 A 1 +ATOM 724 C CG1 . ILE A . . ? 43.3590012 1.32000005 114.021004 1 19.7323 ? 93 A 1 +ATOM 725 C CG2 . ILE A . . ? 43.7050018 1.06599998 111.547997 1 19.8178 ? 93 A 1 +ATOM 726 C CD1 . ILE A . . ? 42.2779999 2.34200001 113.893997 1 21.6235 ? 93 A 1 +ATOM 727 C C . ILE A . . ? 46.5229988 0.449000001 111.852997 1 20.0648 ? 93 A 1 +ATOM 728 O O . ILE A . . ? 47.2200012 1.45799994 111.737 1 20.0252 ? 93 A 1 +ATOM 729 N N . ILE A . . ? 46.5579987 -0.610000014 111.045998 1 17.4104 ? 94 A 1 +ATOM 730 C CA . ILE A . . ? 47.3849983 -0.694999993 109.855003 1 18.4042 ? 94 A 1 +ATOM 731 C CB . ILE A . . ? 48.1329994 -2.03399992 109.777 1 18.4084 ? 94 A 1 +ATOM 732 C CG1 . ILE A . . ? 49.0569992 -2.16400003 110.960999 1 21.6258 ? 94 A 1 +ATOM 733 C CG2 . ILE A . . ? 48.8670006 -2.1400001 108.416 1 21.4677 ? 94 A 1 +ATOM 734 C CD1 . ILE A . . ? 49.7709999 -3.50999999 111.110001 1 21.179 ? 94 A 1 +ATOM 735 C C . ILE A . . ? 46.4920006 -0.479999989 108.647003 1 18.7332 ? 94 A 1 +ATOM 736 O O . ILE A . . ? 45.5139999 -1.18799996 108.455002 1 19.8176 ? 94 A 1 +ATOM 737 N N . VAL A . . ? 46.8660011 0.512000024 107.844002 1 18.7975 ? 95 A 1 +ATOM 738 C CA . VAL A . . ? 46.1749992 0.85799998 106.606003 1 17.3037 ? 95 A 1 +ATOM 739 C CB . VAL A . . ? 45.7789993 2.352 106.658997 1 17.9209 ? 95 A 1 +ATOM 740 C CG1 . VAL A . . ? 45.0709991 2.76399994 105.371002 1 21.9052 ? 95 A 1 +ATOM 741 C CG2 . VAL A . . ? 44.9249992 2.64400005 107.888 1 20.7272 ? 95 A 1 +ATOM 742 C C . VAL A . . ? 47.1040001 0.535000026 105.434998 1 17.0297 ? 95 A 1 +ATOM 743 O O . VAL A . . ? 47.9500008 1.329 105.093002 1 19.5518 ? 95 A 1 +ATOM 744 N N . ASN A . . ? 46.9259987 -0.625 104.819 1 15.6906 ? 96 A 1 +ATOM 745 C CA . ASN A . . ? 47.7389984 -1.03499997 103.681999 1 18.1589 ? 96 A 1 +ATOM 746 C CB . ASN A . . ? 47.5019989 -2.4920001 103.372002 1 18.1285 ? 96 A 1 +ATOM 747 C CG . ASN A . . ? 48.0870018 -3.44099998 104.43 1 23.6496 ? 96 A 1 +ATOM 748 O OD1 . ASN A . . ? 49.2109985 -3.32500005 104.810997 1 19.8719 ? 96 A 1 +ATOM 749 N ND2 . ASN A . . ? 47.2639999 -4.32299995 104.931 1 28.184 ? 96 A 1 +ATOM 750 C C . ASN A . . ? 47.4290009 -0.240999997 102.407997 1 19.8273 ? 96 A 1 +ATOM 751 O O . ASN A . . ? 48.2750015 -0.134000003 101.508003 1 20.7099 ? 96 A 1 +ATOM 752 N N . HIS A . . ? 46.1899986 0.256999999 102.342003 1 16.8265 ? 97 A 1 +ATOM 753 C CA . HIS A . . ? 45.7000008 0.927999973 101.153999 1 19.7187 ? 97 A 1 +ATOM 754 C CB . HIS A . . ? 45.3079987 -0.135000005 100.110001 1 19.7335 ? 97 A 1 +ATOM 755 C CG . HIS A . . ? 44.6430016 0.363999993 98.8639984 1 17.7927 ? 97 A 1 +ATOM 756 N ND1 . HIS A . . ? 45.1609993 1.42200005 98.1419983 1 20.955 ? 97 A 1 +ATOM 757 C CE1 . HIS A . . ? 44.3580017 1.58800006 97.0999985 1 21.6464 ? 97 A 1 +ATOM 758 N NE2 . HIS A . . ? 43.3889999 0.693000019 97.1009979 1 20.5027 ? 97 A 1 +ATOM 759 C CD2 . HIS A . . ? 43.5400009 -0.0909999982 98.2289963 1 18.5888 ? 97 A 1 +ATOM 760 C C . HIS A . . ? 44.5330009 1.79400003 101.622002 1 19.5532 ? 97 A 1 +ATOM 761 O O . HIS A . . ? 43.7070007 1.33800006 102.402 1 19.4584 ? 97 A 1 +ATOM 762 N N . THR A . . ? 44.512001 3.04399991 101.182999 1 17.3537 ? 98 A 1 +ATOM 763 C CA . THR A . . ? 43.5970001 4.02799988 101.752998 1 16.4308 ? 98 A 1 +ATOM 764 C CB . THR A . . ? 44.2649994 5.36600018 101.874001 1 19.7651 ? 98 A 1 +ATOM 765 O OG1 . THR A . . ? 44.5480003 5.94099998 100.574997 1 24.2829 ? 98 A 1 +ATOM 766 C CG2 . THR A . . ? 45.5579987 5.31400013 102.686996 1 22.6662 ? 98 A 1 +ATOM 767 C C . THR A . . ? 42.2980003 4.20800018 100.975998 1 18.0216 ? 98 A 1 +ATOM 768 O O . THR A . . ? 41.4710007 5.02699995 101.333 1 18.4744 ? 98 A 1 +ATOM 769 N N . GLU A . . ? 42.0699997 3.43199992 99.9260025 1 18.277 ? 99 A 1 +ATOM 770 C CA . GLU A . . ? 40.875 3.62599993 99.1320038 1 20.3311 ? 99 A 1 +ATOM 771 C CB . GLU A . . ? 40.9179993 2.72900009 97.9199982 1 20.0742 ? 99 A 1 +ATOM 772 C CG . GLU A . . ? 39.8050003 3 96.9309998 1 22.1881 ? 99 A 1 +ATOM 773 C CD . GLU A . . ? 39.9000015 2.23799992 95.625 1 34.5539 ? 99 A 1 +ATOM 774 O OE1 . GLU A . . ? 40.9970016 1.71599996 95.3919983 1 24.8803 ? 99 A 1 +ATOM 775 O OE2 . GLU A . . ? 38.9420013 2.19400001 94.8239975 1 31.9725 ? 99 A 1 +ATOM 776 C C . GLU A . . ? 39.6459999 3.36400008 100.014 1 18.4143 ? 99 A 1 +ATOM 777 O O . GLU A . . ? 39.651001 2.4849999 100.883003 1 18.9081 ? 99 A 1 +ATOM 778 N N . PRO A . . ? 38.5670013 4.15100002 99.8700027 1 17.2935 ? 100 A 1 +ATOM 779 C CA . PRO A . . ? 37.4529991 4.04400015 100.804001 1 18.3005 ? 100 A 1 +ATOM 780 C CB . PRO A . . ? 36.5699997 5.25899982 100.417999 1 22.6524 ? 100 A 1 +ATOM 781 C CG . PRO A . . ? 37.5839996 6.23400021 99.901001 1 25.5758 ? 100 A 1 +ATOM 782 C CD . PRO A . . ? 38.4910011 5.39300013 99.0800018 1 21.246 ? 100 A 1 +ATOM 783 C C . PRO A . . ? 36.6879997 2.73300004 100.845001 1 17.3343 ? 100 A 1 +ATOM 784 O O . PRO A . . ? 35.9099998 2.57500005 101.783997 1 19.6288 ? 100 A 1 +ATOM 785 N N . ASP A . . ? 36.9199982 1.76300001 99.9140015 1 15.5995 ? 101 A 1 +ATOM 786 C CA . ASP A . . ? 36.3050003 0.437999994 100.100998 1 17.3671 ? 101 A 1 +ATOM 787 C CB . ASP A . . ? 36.394001 -0.451999992 98.8030014 1 22.6259 ? 101 A 1 +ATOM 788 C CG . ASP A . . ? 37.7659988 -0.587000012 98.125 1 21.7575 ? 101 A 1 +ATOM 789 O OD1 . ASP A . . ? 38.5410004 0.433999985 98.1190033 1 20.7355 ? 101 A 1 +ATOM 790 O OD2 . ASP A . . ? 38.1580009 -1.78100002 97.6169968 1 19.2762 ? 101 A 1 +ATOM 791 C C . ASP A . . ? 36.9389992 -0.301999986 101.304001 1 19.0478 ? 101 A 1 +ATOM 792 O O . ASP A . . ? 36.348999 -1.23399997 101.852997 1 22.2463 ? 101 A 1 +ATOM 793 N N . HIS A . . ? 38.1360016 0.151999995 101.733002 1 18.0926 ? 102 A 1 +ATOM 794 C CA . HIS A . . ? 38.8619995 -0.375 102.875 1 16.8125 ? 102 A 1 +ATOM 795 C CB . HIS A . . ? 40.3180008 -0.791999996 102.555 1 17.238 ? 102 A 1 +ATOM 796 C CG . HIS A . . ? 40.3499985 -1.74699998 101.407997 1 15.8698 ? 102 A 1 +ATOM 797 N ND1 . HIS A . . ? 39.9469986 -3.08699989 101.544998 1 18.1049 ? 102 A 1 +ATOM 798 C CE1 . HIS A . . ? 39.9339981 -3.58299994 100.292 1 18.3789 ? 102 A 1 +ATOM 799 N NE2 . HIS A . . ? 40.2470016 -2.64400005 99.4229965 1 15.1657 ? 102 A 1 +ATOM 800 C CD2 . HIS A . . ? 40.4900017 -1.48099995 100.068001 1 18.8482 ? 102 A 1 +ATOM 801 C C . HIS A . . ? 38.894001 0.610000014 104.042 1 20.2239 ? 102 A 1 +ATOM 802 O O . HIS A . . ? 38.9580002 0.171000004 105.174004 1 20.3732 ? 102 A 1 +ATOM 803 N N . SER A . . ? 38.9620018 1.91499996 103.772003 1 17.1038 ? 103 A 1 +ATOM 804 C CA . SER A . . ? 39.1619987 2.8900001 104.816002 1 19.9254 ? 103 A 1 +ATOM 805 C CB . SER A . . ? 40.2159996 3.90199995 104.359001 1 22.3536 ? 103 A 1 +ATOM 806 O OG . SER A . . ? 39.7210007 4.73199987 103.296997 1 20.0247 ? 103 A 1 +ATOM 807 C C . SER A . . ? 37.8989983 3.6400001 105.241997 1 18.8791 ? 103 A 1 +ATOM 808 O O . SER A . . ? 37.9630013 4.45699978 106.141998 1 18.7951 ? 103 A 1 +ATOM 809 N N . GLY A . . ? 36.769001 3.41400003 104.588997 1 18.0215 ? 104 A 1 +ATOM 810 C CA . GLY A . . ? 35.6080017 4.21700001 104.866997 1 21.3499 ? 104 A 1 +ATOM 811 C C . GLY A . . ? 35.0690002 4.125 106.293999 1 18.8026 ? 104 A 1 +ATOM 812 O O . GLY A . . ? 34.4339981 5.03999996 106.757004 1 19.1075 ? 104 A 1 +ATOM 813 N N . SER A . . ? 35.3059998 3.00500011 106.946999 1 20.4396 ? 105 A 1 +ATOM 814 C CA . SER A . . ? 34.9020004 2.80299997 108.334 1 20.568 ? 105 A 1 +ATOM 815 C CB . SER A . . ? 34.7389984 1.31799996 108.636002 1 20.7052 ? 105 A 1 +ATOM 816 O OG . SER A . . ? 35.9350014 0.589999974 108.351997 1 22.251 ? 105 A 1 +ATOM 817 C C . SER A . . ? 35.8730011 3.40199995 109.344002 1 20.8933 ? 105 A 1 +ATOM 818 O O . SER A . . ? 35.5810013 3.39400005 110.536003 1 21.4699 ? 105 A 1 +ATOM 819 N N . LEU A . . ? 36.9860001 3.97300005 108.875 1 18.5062 ? 106 A 1 +ATOM 820 C CA . LEU A . . ? 38.0239983 4.39699984 109.816002 1 20.7164 ? 106 A 1 +ATOM 821 C CB . LEU A . . ? 39.3320007 4.67199993 109.044998 1 22.5116 ? 106 A 1 +ATOM 822 C CG . LEU A . . ? 40.5130005 5.13800001 109.838997 1 26.4711 ? 106 A 1 +ATOM 823 C CD1 . LEU A . . ? 40.887001 4.08099985 110.883003 1 25.1578 ? 106 A 1 +ATOM 824 C CD2 . LEU A . . ? 41.6889992 5.40199995 108.878998 1 26.7851 ? 106 A 1 +ATOM 825 C C . LEU A . . ? 37.6049995 5.5630002 110.711998 1 20.7082 ? 106 A 1 +ATOM 826 O O . LEU A . . ? 37.8450012 5.53700018 111.935997 1 20.9173 ? 106 A 1 +ATOM 827 N N . PRO A . . ? 37.0009995 6.65500021 110.183998 1 24.4799 ? 107 A 1 +ATOM 828 C CA . PRO A . . ? 36.4889984 7.70200014 111.069 1 24.4348 ? 107 A 1 +ATOM 829 C CB . PRO A . . ? 35.7060013 8.62800026 110.130997 1 26.0184 ? 107 A 1 +ATOM 830 C CG . PRO A . . ? 36.4360008 8.40100002 108.766998 1 26.1866 ? 107 A 1 +ATOM 831 C CD . PRO A . . ? 36.8040009 6.954 108.748001 1 21.9035 ? 107 A 1 +ATOM 832 C C . PRO A . . ? 35.6209984 7.20200014 112.213997 1 25.4014 ? 107 A 1 +ATOM 833 O O . PRO A . . ? 35.8009987 7.61299992 113.371002 1 23.343 ? 107 A 1 +ATOM 834 N N . ALA A . . ? 34.6720009 6.34100008 111.900002 1 22.6588 ? 108 A 1 +ATOM 835 C CA . ALA A . . ? 33.7799988 5.79699993 112.920998 1 23.8502 ? 108 A 1 +ATOM 836 C CB . ALA A . . ? 32.6819992 4.97399998 112.317001 1 25.5295 ? 108 A 1 +ATOM 837 C C . ALA A . . ? 34.5250015 4.90199995 113.897003 1 24.1749 ? 108 A 1 +ATOM 838 O O . ALA A . . ? 34.1879997 4.85900021 115.086998 1 24.638 ? 108 A 1 +ATOM 839 N N . THR A . . ? 35.4900017 4.14699984 113.376999 1 20.2404 ? 109 A 1 +ATOM 840 C CA . THR A . . ? 36.3580017 3.33500004 114.211998 1 22.0668 ? 109 A 1 +ATOM 841 C CB . THR A . . ? 37.2770004 2.45600009 113.337997 1 22.488 ? 109 A 1 +ATOM 842 O OG1 . THR A . . ? 36.4480019 1.63699996 112.501999 1 23.5967 ? 109 A 1 +ATOM 843 C CG2 . THR A . . ? 38.1930008 1.56299996 114.183998 1 24.1284 ? 109 A 1 +ATOM 844 C C . THR A . . ? 37.1520004 4.15999985 115.216003 1 23.543 ? 109 A 1 +ATOM 845 O O . THR A . . ? 37.1360016 3.87400007 116.417 1 25.5005 ? 109 A 1 +ATOM 846 N N . LEU A . . ? 37.8199997 5.21000004 114.735001 1 22.8602 ? 110 A 1 +ATOM 847 C CA . LEU A . . ? 38.5449982 6.10900021 115.610001 1 24.6667 ? 110 A 1 +ATOM 848 C CB . LEU A . . ? 39.2140007 7.171 114.760002 1 24.535 ? 110 A 1 +ATOM 849 C CG . LEU A . . ? 40.3370018 6.62599993 113.856003 1 24.5794 ? 110 A 1 +ATOM 850 C CD1 . LEU A . . ? 40.9539986 7.74399996 113.007004 1 28.9652 ? 110 A 1 +ATOM 851 C CD2 . LEU A . . ? 41.4589996 5.95900011 114.685997 1 26.7216 ? 110 A 1 +ATOM 852 C C . LEU A . . ? 37.6609993 6.73000002 116.682999 1 26.6299 ? 110 A 1 +ATOM 853 O O . LEU A . . ? 38.0740013 6.86399984 117.825996 1 25.6892 ? 110 A 1 +ATOM 854 N N . LYS A . . ? 36.4410019 7.11299992 116.311996 1 25.8194 ? 111 A 1 +ATOM 855 C CA . LYS A . . ? 35.5209999 7.69099998 117.273003 1 27.4683 ? 111 A 1 +ATOM 856 C CB . LYS A . . ? 34.2750015 8.26099968 116.556999 1 31.2656 ? 111 A 1 +ATOM 857 C CG . LYS A . . ? 33.2350006 8.84599972 117.478996 1 43.9771 ? 111 A 1 +ATOM 858 C CD . LYS A . . ? 32.0769997 9.52799988 116.709 1 59.1925 ? 111 A 1 +ATOM 859 C CE . LYS A . . ? 31.1200008 10.2959995 117.626999 1 67.7349 ? 111 A 1 +ATOM 860 N NZ . LYS A . . ? 31.802 11.408 118.356003 1 72.6047 ? 111 A 1 +ATOM 861 C C . LYS A . . ? 35.1349983 6.67000008 118.330002 1 28.2244 ? 111 A 1 +ATOM 862 O O . LYS A . . ? 35.0769997 7.00899982 119.502998 1 29.4674 ? 111 A 1 +ATOM 863 N N . THR A . . ? 34.9210014 5.41699982 117.942001 1 26.5805 ? 112 A 1 +ATOM 864 C CA . THR A . . ? 34.4710007 4.3920002 118.879997 1 29.0089 ? 112 A 1 +ATOM 865 C CB . THR A . . ? 33.9179993 3.19400001 118.103996 1 31.1189 ? 112 A 1 +ATOM 866 O OG1 . THR A . . ? 32.9550018 3.71099997 117.200996 1 33.969 ? 112 A 1 +ATOM 867 C CG2 . THR A . . ? 33.2900009 2.12899995 118.971001 1 32.1145 ? 112 A 1 +ATOM 868 C C . THR A . . ? 35.5880013 3.95900011 119.820999 1 29.8016 ? 112 A 1 +ATOM 869 O O . THR A . . ? 35.3600006 3.71799994 120.987999 1 27.6944 ? 112 A 1 +ATOM 870 N N . ILE A . . ? 36.8219986 3.90700006 119.333 1 26.4205 ? 113 A 1 +ATOM 871 C CA . ILE A . . ? 37.9370003 3.58699989 120.207001 1 27.5407 ? 113 A 1 +ATOM 872 C CB . ILE A . . ? 39.2579994 3.41799998 119.396004 1 26.2671 ? 113 A 1 +ATOM 873 C CG1 . ILE A . . ? 39.1220016 2.26200008 118.389999 1 25.1442 ? 113 A 1 +ATOM 874 C CG2 . ILE A . . ? 40.4679985 3.29900002 120.331001 1 26.386 ? 113 A 1 +ATOM 875 C CD1 . ILE A . . ? 40.1959991 2.24499989 117.325996 1 25.0318 ? 113 A 1 +ATOM 876 C C . ILE A . . ? 38.0270004 4.64300013 121.297997 1 31.3083 ? 113 A 1 +ATOM 877 O O . ILE A . . ? 38.2179985 4.32299995 122.469002 1 29.5907 ? 113 A 1 +ATOM 878 N N . GLY A . . ? 37.9179993 5.91499996 120.908997 1 30.0969 ? 114 A 1 +ATOM 879 C CA . GLY A . . ? 37.8230019 6.99700022 121.862 1 31.3416 ? 114 A 1 +ATOM 880 C C . GLY A . . ? 39.1240005 7.53499985 122.445 1 29.8759 ? 114 A 1 +ATOM 881 O O . GLY A . . ? 39.0849991 8.40499973 123.301003 1 31.1511 ? 114 A 1 +ATOM 882 N N . HIS A . . ? 40.269001 6.99100018 122.030998 1 28.8143 ? 115 A 1 +ATOM 883 C CA . HIS A . . ? 41.5639992 7.52099991 122.440002 1 29.2624 ? 115 A 1 +ATOM 884 C CB . HIS A . . ? 42.1500015 6.78700018 123.693001 1 30.7545 ? 115 A 1 +ATOM 885 C CG . HIS A . . ? 42.2659988 5.30700016 123.485001 1 29.3797 ? 115 A 1 +ATOM 886 N ND1 . HIS A . . ? 43.2519989 4.7579999 122.649002 1 29.5895 ? 115 A 1 +ATOM 887 C CE1 . HIS A . . ? 43.0649986 3.44400001 122.664001 1 28.1805 ? 115 A 1 +ATOM 888 N NE2 . HIS A . . ? 42.0159988 3.12599993 123.454002 1 29.5298 ? 115 A 1 +ATOM 889 C CD2 . HIS A . . ? 41.5209999 4.3039999 123.999001 1 29.7128 ? 115 A 1 +ATOM 890 C C . HIS A . . ? 42.4770012 7.40600014 121.235001 1 28.0847 ? 115 A 1 +ATOM 891 O O . HIS A . . ? 42.1409988 6.71500015 120.278 1 26.8835 ? 115 A 1 +ATOM 892 N N . ASP A . . ? 43.6349983 8.06499958 121.308998 1 32.5033 ? 116 A 1 +ATOM 893 C CA . ASP A . . ? 44.6069984 7.96999979 120.232002 1 34.8883 ? 116 A 1 +ATOM 894 C CB . ASP A . . ? 45.8390007 8.8739996 120.490997 1 43.4027 ? 116 A 1 +ATOM 895 C CG . ASP A . . ? 45.5359993 10.3920002 120.497002 1 55.8165 ? 116 A 1 +ATOM 896 O OD1 . ASP A . . ? 44.5600014 10.8199997 119.832001 1 55.1035 ? 116 A 1 +ATOM 897 O OD2 . ASP A . . ? 46.2639999 11.1300001 121.163002 1 66.9333 ? 116 A 1 +ATOM 898 C C . ASP A . . ? 45.0820007 6.52899981 120.077003 1 29.6181 ? 116 A 1 +ATOM 899 O O . ASP A . . ? 45.2649994 5.79099989 121.056999 1 31.6972 ? 116 A 1 +ATOM 900 N N . VAL A . . ? 45.3580017 6.17700005 118.834 1 28.1925 ? 117 A 1 +ATOM 901 C CA . VAL A . . ? 45.9469986 4.89699984 118.494003 1 30.5837 ? 117 A 1 +ATOM 902 C CB . VAL A . . ? 44.9449997 3.89499998 117.920998 1 31.1619 ? 117 A 1 +ATOM 903 C CG1 . VAL A . . ? 43.8849983 3.54699993 118.949997 1 35.2981 ? 117 A 1 +ATOM 904 C CG2 . VAL A . . ? 44.3139992 4.40500021 116.627998 1 35.0045 ? 117 A 1 +ATOM 905 C C . VAL A . . ? 47.0499992 5.21000004 117.489998 1 29.2177 ? 117 A 1 +ATOM 906 O O . VAL A . . ? 47.0480003 6.25899982 116.862999 1 29.6447 ? 117 A 1 +ATOM 907 N N . GLU A . . ? 47.9690018 4.28200006 117.292 1 29.7555 ? 118 A 1 +ATOM 908 C CA . GLU A . . ? 48.9700012 4.48000002 116.250999 1 27.8834 ? 118 A 1 +ATOM 909 C CB . GLU A . . ? 50.2820015 3.76099992 116.584999 1 31.0431 ? 118 A 1 +ATOM 910 C CG . GLU A . . ? 51.3190002 4.03999996 115.532997 1 31.2627 ? 118 A 1 +ATOM 911 C CD . GLU A . . ? 52.6800003 3.47099996 115.765999 1 41.2679 ? 118 A 1 +ATOM 912 O OE1 . GLU A . . ? 52.7900009 2.53900003 116.584999 1 42.5678 ? 118 A 1 +ATOM 913 O OE2 . GLU A . . ? 53.6300011 3.95799994 115.110001 1 38.558 ? 118 A 1 +ATOM 914 C C . GLU A . . ? 48.3979988 3.98099995 114.944 1 25.6068 ? 118 A 1 +ATOM 915 O O . GLU A . . ? 48.0540009 2.80699992 114.832001 1 26.7567 ? 118 A 1 +ATOM 916 N N . ILE A . . ? 48.3289986 4.87200022 113.953003 1 22.1913 ? 119 A 1 +ATOM 917 C CA . ILE A . . ? 47.9109993 4.5250001 112.616997 1 22.0985 ? 119 A 1 +ATOM 918 C CB . ILE A . . ? 46.9430008 5.53299999 112.098 1 22.7618 ? 119 A 1 +ATOM 919 C CG1 . ILE A . . ? 45.7799988 5.65600014 113.085999 1 24.9555 ? 119 A 1 +ATOM 920 C CG2 . ILE A . . ? 46.5130005 5.19799995 110.712997 1 22.6457 ? 119 A 1 +ATOM 921 C CD1 . ILE A . . ? 44.8110008 6.90199995 112.718002 1 30.4499 ? 119 A 1 +ATOM 922 C C . ILE A . . ? 49.1469994 4.43400002 111.736 1 23.8722 ? 119 A 1 +ATOM 923 O O . ILE A . . ? 49.9539986 5.35400009 111.733002 1 25.9447 ? 119 A 1 +ATOM 924 N N . ILE A . . ? 49.2879982 3.27600002 111.084999 1 19.9845 ? 120 A 1 +ATOM 925 C CA . ILE A . . ? 50.4430008 2.94099998 110.280998 1 20.4793 ? 120 A 1 +ATOM 926 C CB . ILE A . . ? 51.0909996 1.62100005 110.771004 1 21.8094 ? 120 A 1 +ATOM 927 C CG1 . ILE A . . ? 51.6699982 1.78199995 112.189003 1 24.0701 ? 120 A 1 +ATOM 928 C CG2 . ILE A . . ? 52.1450005 1.16100001 109.774002 1 22.0957 ? 120 A 1 +ATOM 929 C CD1 . ILE A . . ? 52.0169983 0.451999992 112.849998 1 28.2104 ? 120 A 1 +ATOM 930 C C . ILE A . . ? 50.0530014 2.89400005 108.810997 1 19.5212 ? 120 A 1 +ATOM 931 O O . ILE A . . ? 49.1279984 2.1730001 108.427002 1 22.0895 ? 120 A 1 +ATOM 932 N N . ALA A . . ? 50.7709999 3.65499997 107.985001 1 18.9316 ? 121 A 1 +ATOM 933 C CA . ALA A . . ? 50.5330009 3.65799999 106.537003 1 19.4911 ? 121 A 1 +ATOM 934 C CB . ALA A . . ? 49.5149994 4.69000006 106.177002 1 20.9614 ? 121 A 1 +ATOM 935 C C . ALA A . . ? 51.8199997 3.97600007 105.802002 1 19.8229 ? 121 A 1 +ATOM 936 O O . ALA A . . ? 52.8059998 4.35699987 106.420998 1 23.3035 ? 121 A 1 +ATOM 937 N N . SER A . . ? 51.7509995 3.88599992 104.467003 1 24.3205 ? 122 A 1 +ATOM 938 C CA . SER A . . ? 52.8460007 4.33699989 103.625999 1 22.1706 ? 122 A 1 +ATOM 939 C CB . SER A . . ? 52.6930008 3.76300001 102.226997 1 23.9584 ? 122 A 1 +ATOM 940 O OG . SER A . . ? 51.5820007 4.36499977 101.564003 1 23.0826 ? 122 A 1 +ATOM 941 C C . SER A . . ? 52.9129982 5.85900021 103.556 1 28.4687 ? 122 A 1 +ATOM 942 O O . SER A . . ? 52.0130005 6.54699993 104.032997 1 23.106 ? 122 A 1 +ATOM 943 N N . ASN A . . ? 53.9669991 6.38199997 102.921997 1 24.9107 ? 123 A 1 +ATOM 944 C CA . ASN A . . ? 54.1139984 7.829 102.821999 1 28.5217 ? 123 A 1 +ATOM 945 C CB . ASN A . . ? 55.382 8.18700027 102.073997 1 31.3158 ? 123 A 1 +ATOM 946 C CG . ASN A . . ? 55.5970001 9.68200016 102.148003 1 38.7503 ? 123 A 1 +ATOM 947 O OD1 . ASN A . . ? 55.3089981 10.415 101.217003 1 58.0339 ? 123 A 1 +ATOM 948 N ND2 . ASN A . . ? 56.019001 10.1610003 103.277 1 46.7242 ? 123 A 1 +ATOM 949 C C . ASN A . . ? 52.9020004 8.4630003 102.128998 1 25.5099 ? 123 A 1 +ATOM 950 O O . ASN A . . ? 52.2649994 9.37300014 102.665001 1 27.6604 ? 123 A 1 +ATOM 951 N N . PHE A . . ? 52.5600014 7.91699982 100.972 1 24.3903 ? 124 A 1 +ATOM 952 C CA . PHE A . . ? 51.4080009 8.36100006 100.211998 1 25.202 ? 124 A 1 +ATOM 953 C CB . PHE A . . ? 51.394001 7.72200012 98.8089981 1 28.7986 ? 124 A 1 +ATOM 954 C CG . PHE A . . ? 50.9049988 8.67099953 97.7679977 1 37.0742 ? 124 A 1 +ATOM 955 C CD1 . PHE A . . ? 51.7709999 9.54100037 97.1490021 1 41.722 ? 124 A 1 +ATOM 956 C CD2 . PHE A . . ? 49.5629997 8.69699955 97.4029999 1 48.18 ? 124 A 1 +ATOM 957 C CE1 . PHE A . . ? 51.3219986 10.4209995 96.1729965 1 49.3681 ? 124 A 1 +ATOM 958 C CE2 . PHE A . . ? 49.1080017 9.58899975 96.4290009 1 54.6851 ? 124 A 1 +ATOM 959 C CZ . PHE A . . ? 49.9939995 10.4619999 95.8349991 1 47.2899 ? 124 A 1 +ATOM 960 C C . PHE A . . ? 50.0970001 8.0710001 100.941002 1 25.1605 ? 124 A 1 +ATOM 961 O O . PHE A . . ? 49.1689987 8.87300014 100.891998 1 24.391 ? 124 A 1 +ATOM 962 N N . GLY A . . ? 50.0299988 6.92399979 101.613998 1 22.3099 ? 125 A 1 +ATOM 963 C CA . GLY A . . ? 48.9160004 6.55999994 102.471001 1 21.0219 ? 125 A 1 +ATOM 964 C C . GLY A . . ? 48.6160011 7.65799999 103.486 1 20.371 ? 125 A 1 +ATOM 965 O O . GLY A . . ? 47.4720001 8.09599972 103.602997 1 22.8629 ? 125 A 1 +ATOM 966 N N . LYS A . . ? 49.6450005 8.14799976 104.179001 1 23.3427 ? 126 A 1 +ATOM 967 C CA . LYS A . . ? 49.4550018 9.23799992 105.125999 1 24.7637 ? 126 A 1 +ATOM 968 C CB . LYS A . . ? 50.7470016 9.59700012 105.814003 1 26.0687 ? 126 A 1 +ATOM 969 C CG . LYS A . . ? 50.6980019 10.8769999 106.610001 1 28.5956 ? 126 A 1 +ATOM 970 C CD . LYS A . . ? 51.9449997 11.099 107.355003 1 33.9933 ? 126 A 1 +ATOM 971 C CE . LYS A . . ? 51.875 12.335 108.276001 1 40.2495 ? 126 A 1 +ATOM 972 N NZ . LYS A . . ? 52.7900009 12.1269999 109.424004 1 42.9329 ? 126 A 1 +ATOM 973 C C . LYS A . . ? 48.8370018 10.4820004 104.484001 1 26.0632 ? 126 A 1 +ATOM 974 O O . LYS A . . ? 47.9319992 11.0860004 105.063004 1 25.0388 ? 126 A 1 +ATOM 975 N N . ARG A . . ? 49.3320007 10.8839998 103.316002 1 27.6506 ? 127 A 1 +ATOM 976 C CA . ARG A . . ? 48.7879982 12.0649996 102.646004 1 31.4941 ? 127 A 1 +ATOM 977 C CB . ARG A . . ? 49.6020012 12.3850002 101.375999 1 34.0769 ? 127 A 1 +ATOM 978 C CG . ARG A . . ? 51.0950012 12.7250004 101.720001 1 41.4221 ? 127 A 1 +ATOM 979 C CD . ARG A . . ? 52.0040016 12.7200003 100.485001 1 51.4511 ? 127 A 1 +ATOM 980 N NE . ARG A . . ? 51.5519981 13.6709995 99.4729996 1 67.0282 ? 127 A 1 +ATOM 981 C CZ . ARG A . . ? 52.0369987 13.7510004 98.2389984 1 80.8987 ? 127 A 1 +ATOM 982 N NH1 . ARG A . . ? 53.1189995 13.0819998 97.8730011 1 89.4702 ? 127 A 1 +ATOM 983 N NH2 . ARG A . . ? 51.4199982 14.5249996 97.3499985 1 78.1929 ? 127 A 1 +ATOM 984 C C . ARG A . . ? 47.3139992 11.8889999 102.265999 1 26.8012 ? 127 A 1 +ATOM 985 O O . ARG A . . ? 46.5419998 12.8450003 102.315002 1 26.4096 ? 127 A 1 +ATOM 986 N N . LEU A . . ? 46.9539986 10.691 101.835999 1 24.1322 ? 128 A 1 +ATOM 987 C CA . LEU A . . ? 45.5909996 10.3839998 101.406998 1 23.0111 ? 128 A 1 +ATOM 988 C CB . LEU A . . ? 45.5340004 9.09500027 100.644997 1 21.87 ? 128 A 1 +ATOM 989 C CG . LEU A . . ? 46.2330017 9.16399956 99.2480011 1 25.4763 ? 128 A 1 +ATOM 990 C CD1 . LEU A . . ? 46.3240013 7.79099989 98.5950012 1 29.0609 ? 128 A 1 +ATOM 991 C CD2 . LEU A . . ? 45.4939995 10.1479998 98.3219986 1 30.4409 ? 128 A 1 +ATOM 992 C C . LEU A . . ? 44.6629982 10.3299999 102.617996 1 23.447 ? 128 A 1 +ATOM 993 O O . LEU A . . ? 43.5180016 10.7799997 102.537003 1 23.0091 ? 128 A 1 +ATOM 994 N N . LEU A . . ? 45.1489983 9.81599998 103.754997 1 22.8267 ? 129 A 1 +ATOM 995 C CA . LEU A . . ? 44.2999992 9.80599976 104.945999 1 23.6409 ? 129 A 1 +ATOM 996 C CB . LEU A . . ? 44.8899994 9.01099968 106.101997 1 24.4241 ? 129 A 1 +ATOM 997 C CG . LEU A . . ? 44.9780006 7.52799988 105.794998 1 23.1359 ? 129 A 1 +ATOM 998 C CD1 . LEU A . . ? 45.7919998 6.82000017 106.75 1 26.7434 ? 129 A 1 +ATOM 999 C CD2 . LEU A . . ? 43.6080017 6.92999983 105.723999 1 23.8468 ? 129 A 1 +ATOM 1000 C C . LEU A . . ? 43.9910011 11.2189999 105.405998 1 22.8144 ? 129 A 1 +ATOM 1001 O O . LEU A . . ? 42.9070015 11.4829998 105.920998 1 25.3593 ? 129 A 1 +ATOM 1002 N N . GLU A . . ? 44.9599991 12.1090002 105.264999 1 24.5272 ? 130 A 1 +ATOM 1003 C CA . GLU A . . ? 44.7280006 13.5080004 105.584999 1 28.5287 ? 130 A 1 +ATOM 1004 C CB . GLU A . . ? 46.0209999 14.283 105.596001 1 34.4859 ? 130 A 1 +ATOM 1005 C CG . GLU A . . ? 45.7750015 15.7700005 105.874001 1 50.9537 ? 130 A 1 +ATOM 1006 C CD . GLU A . . ? 46.9440002 16.4810009 106.529999 1 66.0042 ? 130 A 1 +ATOM 1007 O OE1 . GLU A . . ? 48.1030006 16.1700001 106.167 1 65.7084 ? 130 A 1 +ATOM 1008 O OE2 . GLU A . . ? 46.7029991 17.3649998 107.385002 1 79.9315 ? 130 A 1 +ATOM 1009 C C . GLU A . . ? 43.7280006 14.1169996 104.597 1 29.529 ? 130 A 1 +ATOM 1010 O O . GLU A . . ? 42.8160019 14.8459997 104.990997 1 29.2654 ? 130 A 1 +ATOM 1011 N N . GLY A . . ? 43.8930016 13.7969999 103.316002 1 25.4936 ? 131 A 1 +ATOM 1012 C CA . GLY A . . ? 43.0299988 14.3479996 102.285004 1 29.237 ? 131 A 1 +ATOM 1013 C C . GLY A . . ? 41.5789986 13.8809996 102.365997 1 25.9055 ? 131 A 1 +ATOM 1014 O O . GLY A . . ? 40.6629982 14.6940002 102.260002 1 28.722 ? 131 A 1 +ATOM 1015 N N . PHE A . . ? 41.3860016 12.5959997 102.600998 1 23.7736 ? 132 A 1 +ATOM 1016 C CA . PHE A . . ? 40.0509987 12.007 102.653 1 22.4803 ? 132 A 1 +ATOM 1017 C CB . PHE A . . ? 40.1380005 10.5369997 102.591003 1 22.2207 ? 132 A 1 +ATOM 1018 C CG . PHE A . . ? 40.5289993 9.95699978 101.222 1 27.3994 ? 132 A 1 +ATOM 1019 C CD1 . PHE A . . ? 40.2490005 10.6339998 100.053001 1 44.5868 ? 132 A 1 +ATOM 1020 C CD2 . PHE A . . ? 41.1739998 8.75 101.129997 1 26.5869 ? 132 A 1 +ATOM 1021 C CE1 . PHE A . . ? 40.6360016 10.1110001 98.8160019 1 48.8717 ? 132 A 1 +ATOM 1022 C CE2 . PHE A . . ? 41.5449982 8.22099972 99.8909988 1 29.2903 ? 132 A 1 +ATOM 1023 C CZ . PHE A . . ? 41.2859993 8.9090004 98.7480011 1 28.6532 ? 132 A 1 +ATOM 1024 C C . PHE A . . ? 39.3190002 12.3789997 103.949997 1 26.1527 ? 132 A 1 +ATOM 1025 O O . PHE A . . ? 38.144001 12.7320004 103.912003 1 24.5906 ? 132 A 1 +ATOM 1026 N N . TYR A . . ? 40.0289993 12.2659998 105.082001 1 24.2863 ? 133 A 1 +ATOM 1027 C CA . TYR A . . ? 39.4020004 12.2550001 106.396004 1 26.1849 ? 133 A 1 +ATOM 1028 C CB . TYR A . . ? 39.5559998 10.8579998 107.003998 1 24.5885 ? 133 A 1 +ATOM 1029 C CG . TYR A . . ? 39.1199989 9.73999977 106.098999 1 23.5494 ? 133 A 1 +ATOM 1030 C CD1 . TYR A . . ? 37.8250008 9.66899967 105.632004 1 25.337 ? 133 A 1 +ATOM 1031 C CD2 . TYR A . . ? 39.9920006 8.70800018 105.757004 1 20.7675 ? 133 A 1 +ATOM 1032 C CE1 . TYR A . . ? 37.4160004 8.64400005 104.786003 1 23.6642 ? 133 A 1 +ATOM 1033 C CE2 . TYR A . . ? 39.5940018 7.66200018 104.921997 1 21.1101 ? 133 A 1 +ATOM 1034 C CZ . TYR A . . ? 38.2980003 7.6329999 104.435997 1 21.2095 ? 133 A 1 +ATOM 1035 O OH . TYR A . . ? 37.8769989 6.625 103.603996 1 21.9296 ? 133 A 1 +ATOM 1036 C C . TYR A . . ? 39.9230003 13.2550001 107.410004 1 28.1717 ? 133 A 1 +ATOM 1037 O O . TYR A . . ? 39.3520012 13.3529997 108.501999 1 25.6345 ? 133 A 1 +ATOM 1038 N N . GLY A . . ? 40.9659996 14.0249996 107.056999 1 26.1142 ? 134 A 1 +ATOM 1039 C CA . GLY A . . ? 41.5880013 14.9230003 108.014999 1 29.1298 ? 134 A 1 +ATOM 1040 C C . GLY A . . ? 42.3019981 14.2399998 109.192001 1 28.2989 ? 134 A 1 +ATOM 1041 O O . GLY A . . ? 42.5779991 14.8760004 110.211998 1 30.5461 ? 134 A 1 +ATOM 1042 N N . ILE A . . ? 42.6489983 12.9770002 109.009003 1 27.0916 ? 135 A 1 +ATOM 1043 C CA . ILE A . . ? 43.4599991 12.2449999 109.974998 1 30.5785 ? 135 A 1 +ATOM 1044 C CB . ILE A . . ? 43.3089981 10.7410002 109.746002 1 30.5557 ? 135 A 1 +ATOM 1045 C CG1 . ILE A . . ? 41.8699989 10.3190002 110.011002 1 33.4391 ? 135 A 1 +ATOM 1046 C CG2 . ILE A . . ? 44.2949982 9.91800022 110.648003 1 35.3085 ? 135 A 1 +ATOM 1047 C CD1 . ILE A . . ? 41.5550003 8.94299984 109.57 1 33.3943 ? 135 A 1 +ATOM 1048 C C . ILE A . . ? 44.9029999 12.7089996 109.847 1 32.7567 ? 135 A 1 +ATOM 1049 O O . ILE A . . ? 45.4640007 12.6780005 108.754997 1 38.5989 ? 135 A 1 +ATOM 1050 N N . LYS A . . ? 45.4910011 13.1029997 110.972 1 32.7419 ? 136 A 1 +ATOM 1051 C CA . LYS A . . ? 46.7540016 13.823 110.958 1 46.71 ? 136 A 1 +ATOM 1052 C CB . LYS A . . ? 46.6669998 15.0959997 111.846001 1 49.0565 ? 136 A 1 +ATOM 1053 C CG . LYS A . . ? 45.8160019 16.2269993 111.279999 1 63.3279 ? 136 A 1 +ATOM 1054 C CD . LYS A . . ? 46.3810005 16.8549995 110.024002 1 71.0035 ? 136 A 1 +ATOM 1055 C CE . LYS A . . ? 47.6759987 17.6009998 110.228996 1 72.5034 ? 136 A 1 +ATOM 1056 N NZ . LYS A . . ? 47.5209999 18.7029991 111.211998 1 92.9622 ? 136 A 1 +ATOM 1057 C C . LYS A . . ? 47.9099998 12.9860001 111.489998 1 47.2943 ? 136 A 1 +ATOM 1058 O O . LYS A . . ? 49.0349998 13.0799999 111.010002 1 59.6853 ? 136 A 1 +ATOM 1059 N N . ASP A . . ? 47.6500015 12.21 112.533997 1 39.0375 ? 137 A 1 +ATOM 1060 C CA . ASP A . . ? 48.7809982 11.6759996 113.282997 1 51.8655 ? 137 A 1 +ATOM 1061 C CB . ASP A . . ? 48.5449982 11.7869997 114.779999 1 56.8596 ? 137 A 1 +ATOM 1062 C CG . ASP A . . ? 48.5369987 13.2440004 115.278999 1 67.8156 ? 137 A 1 +ATOM 1063 O OD1 . ASP A . . ? 49.5299988 13.9949999 114.986 1 61.2994 ? 137 A 1 +ATOM 1064 O OD2 . ASP A . . ? 47.5569992 13.6330004 115.976997 1 78.0334 ? 137 A 1 +ATOM 1065 C C . ASP A . . ? 48.987999 10.2559996 112.765999 1 46.1158 ? 137 A 1 +ATOM 1066 O O . ASP A . . ? 48.3419991 9.31099987 113.216003 1 57.5563 ? 137 A 1 +ATOM 1067 N N . VAL A . . ? 49.7739983 10.1499996 111.698997 1 32.2908 ? 138 A 1 +ATOM 1068 C CA . VAL A . . ? 49.9389992 8.85999966 111.045998 1 26.63 ? 138 A 1 +ATOM 1069 C CB . VAL A . . ? 49.3740005 8.83899975 109.592003 1 27.1829 ? 138 A 1 +ATOM 1070 C CG1 . VAL A . . ? 49.75 7.54300022 108.827003 1 24.8926 ? 138 A 1 +ATOM 1071 C CG2 . VAL A . . ? 47.8639984 9.0170002 109.603996 1 25.3894 ? 138 A 1 +ATOM 1072 C C . VAL A . . ? 51.4309998 8.56999969 111.105003 1 27.3339 ? 138 A 1 +ATOM 1073 O O . VAL A . . ? 52.2299995 9.45300007 110.843002 1 31.2688 ? 138 A 1 +ATOM 1074 N N . THR A . . ? 51.7879982 7.34299994 111.475998 1 26.8954 ? 139 A 1 +ATOM 1075 C CA . THR A . . ? 53.1640015 6.90199995 111.389999 1 27.9654 ? 139 A 1 +ATOM 1076 C CB . THR A . . ? 53.3759995 5.75500011 112.355003 1 31.567 ? 139 A 1 +ATOM 1077 O OG1 . THR A . . ? 53.1780014 6.23799992 113.633003 1 31.1364 ? 139 A 1 +ATOM 1078 C CG2 . THR A . . ? 54.7459984 5.13700008 112.220001 1 34.035 ? 139 A 1 +ATOM 1079 C C . THR A . . ? 53.4900017 6.33599997 110.016998 1 26.6881 ? 139 A 1 +ATOM 1080 O O . THR A . . ? 52.8349991 5.39900017 109.589996 1 27.4576 ? 139 A 1 +ATOM 1081 N N . VAL A . . ? 54.5239983 6.86299992 109.356003 1 25.9993 ? 140 A 1 +ATOM 1082 C CA . VAL A . . ? 54.8289986 6.38199997 108.024002 1 25.4981 ? 140 A 1 +ATOM 1083 C CB . VAL A . . ? 55.4179993 7.52099991 107.171997 1 29.305 ? 140 A 1 +ATOM 1084 C CG1 . VAL A . . ? 56.0040016 6.94299984 105.902 1 31.5191 ? 140 A 1 +ATOM 1085 C CG2 . VAL A . . ? 54.3600006 8.62800026 106.904999 1 32.2361 ? 140 A 1 +ATOM 1086 C C . VAL A . . ? 55.8479996 5.25299978 108.177002 1 24.6227 ? 140 A 1 +ATOM 1087 O O . VAL A . . ? 56.8400002 5.43499994 108.890999 1 24.627 ? 140 A 1 +ATOM 1088 N N . VAL A . . ? 55.6189995 4.15399981 107.485001 1 25.7105 ? 141 A 1 +ATOM 1089 C CA . VAL A . . ? 56.605999 3.08899999 107.405998 1 27.1071 ? 141 A 1 +ATOM 1090 C CB . VAL A . . ? 56.0359993 1.71200001 107.806999 1 23.9269 ? 141 A 1 +ATOM 1091 C CG1 . VAL A . . ? 55.8180008 1.63399994 109.327003 1 25.2696 ? 141 A 1 +ATOM 1092 C CG2 . VAL A . . ? 54.7960014 1.36099994 107.050003 1 25.9359 ? 141 A 1 +ATOM 1093 C C . VAL A . . ? 57.2060013 3.0769999 106.005997 1 28.7176 ? 141 A 1 +ATOM 1094 O O . VAL A . . ? 56.519001 3.31900001 105.017998 1 27.7868 ? 141 A 1 +ATOM 1095 N N . LYS A . . ? 58.5019989 2.79099989 105.953003 1 30.2876 ? 142 A 1 +ATOM 1096 C CA . LYS A . . ? 59.2330017 2.68600011 104.709999 1 33.553 ? 142 A 1 +ATOM 1097 C CB . LYS A . . ? 60.6170006 3.34299994 104.897003 1 37.7836 ? 142 A 1 +ATOM 1098 C CG . LYS A . . ? 60.5480003 4.82399988 105.296997 1 47.0281 ? 142 A 1 +ATOM 1099 C CD . LYS A . . ? 61.9570007 5.44199991 105.537003 1 57.6887 ? 142 A 1 +ATOM 1100 C CE . LYS A . . ? 62.5979996 4.93200016 106.817001 1 68.3958 ? 142 A 1 +ATOM 1101 N NZ . LYS A . . ? 61.6860008 5.08300018 107.997002 1 73.0343 ? 142 A 1 +ATOM 1102 C C . LYS A . . ? 59.4049988 1.22800004 104.281998 1 31.8464 ? 142 A 1 +ATOM 1103 O O . LYS A . . ? 59.1339989 0.294 105.035004 1 29.3813 ? 142 A 1 +ATOM 1104 N N . ASP A . . ? 59.882 1.06299996 103.045998 1 31.9074 ? 143 A 1 +ATOM 1105 C CA . ASP A . . ? 59.9550018 -0.237000003 102.411003 1 31.0786 ? 143 A 1 +ATOM 1106 C CB . ASP A . . ? 60.4510002 -0.0869999975 100.988998 1 32.3936 ? 143 A 1 +ATOM 1107 C CG . ASP A . . ? 60.1990013 -1.27900004 100.144997 1 34.7747 ? 143 A 1 +ATOM 1108 O OD1 . ASP A . . ? 59.4000015 -2.148 100.568001 1 28.4388 ? 143 A 1 +ATOM 1109 O OD2 . ASP A . . ? 60.7809982 -1.34599996 99.0189972 1 36.7656 ? 143 A 1 +ATOM 1110 C C . ASP A . . ? 60.8959999 -1.12100005 103.210999 1 27.5472 ? 143 A 1 +ATOM 1111 O O . ASP A . . ? 62.0099983 -0.730000019 103.518997 1 28.4674 ? 143 A 1 +ATOM 1112 N N . GLY A . . ? 60.3810005 -2.25999999 103.658997 1 28.05 ? 144 A 1 +ATOM 1113 C CA . GLY A . . ? 61.1980019 -3.2190001 104.372002 1 30.3359 ? 144 A 1 +ATOM 1114 C C . GLY A . . ? 61.2869987 -2.96399999 105.872002 1 31.1866 ? 144 A 1 +ATOM 1115 O O . GLY A . . ? 61.894001 -3.75200009 106.583 1 31.3276 ? 144 A 1 +ATOM 1116 N N . GLU A . . ? 60.6529999 -1.88999999 106.361 1 28.2704 ? 145 A 1 +ATOM 1117 C CA . GLU A . . ? 60.7589989 -1.523 107.759003 1 28.4921 ? 145 A 1 +ATOM 1118 C CB . GLU A . . ? 60.1020012 -0.153999999 108.000999 1 30.0175 ? 145 A 1 +ATOM 1119 C CG . GLU A . . ? 60.1100006 0.312999994 109.460999 1 35.3971 ? 145 A 1 +ATOM 1120 C CD . GLU A . . ? 59.7879982 1.78600001 109.683998 1 38.1599 ? 145 A 1 +ATOM 1121 O OE1 . GLU A . . ? 59.776001 2.54900002 108.688004 1 38.4831 ? 145 A 1 +ATOM 1122 O OE2 . GLU A . . ? 59.5779991 2.17700005 110.863998 1 40.3387 ? 145 A 1 +ATOM 1123 C C . GLU A . . ? 60.098999 -2.5769999 108.652 1 26.9751 ? 145 A 1 +ATOM 1124 O O . GLU A . . ? 59.0309982 -3.08899999 108.322998 1 26.2617 ? 145 A 1 +ATOM 1125 N N . GLU A . . ? 60.7579994 -2.91100001 109.779999 1 28.2224 ? 146 A 1 +ATOM 1126 C CA . GLU A . . ? 60.1780014 -3.83400011 110.745003 1 29.5926 ? 146 A 1 +ATOM 1127 C CB . GLU A . . ? 61.1739998 -4.90700006 111.143997 1 33.898 ? 146 A 1 +ATOM 1128 C CG . GLU A . . ? 61.4580002 -5.8210001 109.980003 1 39.9966 ? 146 A 1 +ATOM 1129 C CD . GLU A . . ? 62.7220001 -6.64400005 110.032997 1 50.4336 ? 146 A 1 +ATOM 1130 O OE1 . GLU A . . ? 63.3370018 -6.72100019 111.109001 1 48.1361 ? 146 A 1 +ATOM 1131 O OE2 . GLU A . . ? 63.0929985 -7.21600008 108.986 1 51.9561 ? 146 A 1 +ATOM 1132 C C . GLU A . . ? 59.7799988 -3.06500006 111.989998 1 31.1658 ? 146 A 1 +ATOM 1133 O O . GLU A . . ? 60.5079994 -2.1730001 112.378998 1 32.5193 ? 146 A 1 +ATOM 1134 N N . ARG A . . ? 58.6850014 -3.4690001 112.633003 1 30.8744 ? 147 A 1 +ATOM 1135 C CA . ARG A . . ? 58.2420006 -2.88700008 113.902 1 31.9107 ? 147 A 1 +ATOM 1136 C CB . ARG A . . ? 57.0050011 -2.01099992 113.722 1 36.1153 ? 147 A 1 +ATOM 1137 C CG . ARG A . . ? 57.2719994 -0.680000007 113.102997 1 40.7912 ? 147 A 1 +ATOM 1138 C CD . ARG A . . ? 57.8800011 0.280000001 114.082001 1 45.5541 ? 147 A 1 +ATOM 1139 N NE . ARG A . . ? 57.0219994 0.472000003 115.250999 1 59.4985 ? 147 A 1 +ATOM 1140 C CZ . ARG A . . ? 55.8499985 1.10099995 115.227997 1 50.8383 ? 147 A 1 +ATOM 1141 N NH1 . ARG A . . ? 55.4459991 1.75300002 114.152 1 51.8279 ? 147 A 1 +ATOM 1142 N NH2 . ARG A . . ? 55.0789986 1.08599997 116.314003 1 40.1475 ? 147 A 1 +ATOM 1143 C C . ARG A . . ? 57.8740005 -4.03399992 114.843002 1 31.5378 ? 147 A 1 +ATOM 1144 O O . ARG A . . ? 57.1850014 -4.97300005 114.444 1 30.1531 ? 147 A 1 +ATOM 1145 N N . GLU A . . ? 58.3470001 -3.96300006 116.085999 1 31.4914 ? 148 A 1 +ATOM 1146 C CA . GLU A . . ? 57.9770012 -4.91400003 117.119003 1 32.326 ? 148 A 1 +ATOM 1147 C CB . GLU A . . ? 59.0569992 -5.06099987 118.198997 1 40.0302 ? 148 A 1 +ATOM 1148 C CG . GLU A . . ? 58.7830009 -6.27099991 119.085999 1 47.4915 ? 148 A 1 +ATOM 1149 C CD . GLU A . . ? 59.8050003 -6.54799986 120.168999 1 70.3474 ? 148 A 1 +ATOM 1150 O OE1 . GLU A . . ? 59.7680016 -5.86800003 121.222 1 94.7256 ? 148 A 1 +ATOM 1151 O OE2 . GLU A . . ? 60.6590004 -7.44000006 119.955002 1 85.8347 ? 148 A 1 +ATOM 1152 C C . GLU A . . ? 56.7190018 -4.3829999 117.780998 1 34.0916 ? 148 A 1 +ATOM 1153 O O . GLU A . . ? 56.7420006 -3.29299998 118.348 1 33.3876 ? 148 A 1 +ATOM 1154 N N . ILE A . . ? 55.6269989 -5.13800001 117.665001 1 31.4772 ? 149 A 1 +ATOM 1155 C CA . ILE A . . ? 54.3199997 -4.73500013 118.160004 1 28.3456 ? 149 A 1 +ATOM 1156 C CB . ILE A . . ? 53.368 -4.27699995 117.046997 1 26.3164 ? 149 A 1 +ATOM 1157 C CG1 . ILE A . . ? 53.8779984 -3.02399993 116.374001 1 28.9475 ? 149 A 1 +ATOM 1158 C CG2 . ILE A . . ? 51.9510002 -4.10500002 117.621002 1 26.1497 ? 149 A 1 +ATOM 1159 C CD1 . ILE A . . ? 53.1940002 -2.67799997 115.142998 1 31.7075 ? 149 A 1 +ATOM 1160 C C . ILE A . . ? 53.7579994 -5.95300007 118.877998 1 30.5702 ? 149 A 1 +ATOM 1161 O O . ILE A . . ? 53.6780014 -7.04099989 118.309998 1 29.4898 ? 149 A 1 +ATOM 1162 N N . GLY A . . ? 53.4199982 -5.77899981 120.149002 1 30.3348 ? 150 A 1 +ATOM 1163 C CA . GLY A . . ? 52.8190002 -6.85500002 120.915001 1 31.0283 ? 150 A 1 +ATOM 1164 C C . GLY A . . ? 53.6489983 -8.13599968 120.947998 1 29.0372 ? 150 A 1 +ATOM 1165 O O . GLY A . . ? 53.0830002 -9.22700024 120.952003 1 32.9864 ? 150 A 1 +ATOM 1166 N N . GLY A . . ? 54.980999 -8.00599957 120.912003 1 28.656 ? 151 A 1 +ATOM 1167 C CA . GLY A . . ? 55.8610001 -9.1590004 121.013 1 32.6498 ? 151 A 1 +ATOM 1168 C C . GLY A . . ? 56.1599998 -9.84899998 119.688004 1 31.2122 ? 151 A 1 +ATOM 1169 O O . GLY A . . ? 56.8230019 -10.8769999 119.661003 1 32.3406 ? 151 A 1 +ATOM 1170 N N . LYS A . . ? 55.6940002 -9.26399994 118.584999 1 30.1297 ? 152 A 1 +ATOM 1171 C CA . LYS A . . ? 55.8440018 -9.89000034 117.286003 1 31.9292 ? 152 A 1 +ATOM 1172 C CB . LYS A . . ? 54.5009995 -10.4560003 116.803001 1 31.5745 ? 152 A 1 +ATOM 1173 C CG . LYS A . . ? 54.1119995 -11.6199999 117.703003 1 37.0313 ? 152 A 1 +ATOM 1174 C CD . LYS A . . ? 53.6419983 -12.8059998 117.044998 1 42.5888 ? 152 A 1 +ATOM 1175 C CE . LYS A . . ? 53.3349991 -13.868 118.059998 1 48.1182 ? 152 A 1 +ATOM 1176 N NZ . LYS A . . ? 53.7369995 -15.1990004 117.563004 1 50.5723 ? 152 A 1 +ATOM 1177 C C . LYS A . . ? 56.4090004 -8.88599968 116.295998 1 35.3796 ? 152 A 1 +ATOM 1178 O O . LYS A . . ? 56.2190018 -7.69099998 116.466003 1 30.9099 ? 152 A 1 +ATOM 1179 N N . LYS A . . ? 57.1090012 -9.40200043 115.274002 1 31.0813 ? 153 A 1 +ATOM 1180 C CA . LYS A . . ? 57.7360001 -8.56700039 114.267998 1 33.6513 ? 153 A 1 +ATOM 1181 C CB . LYS A . . ? 59.1049995 -9.18200016 113.865997 1 36.2576 ? 153 A 1 +ATOM 1182 C CG . LYS A . . ? 59.8409996 -8.48499966 112.720001 1 46.5666 ? 153 A 1 +ATOM 1183 C CD . LYS A . . ? 61.3180008 -8.96700001 112.500999 1 65.6549 ? 153 A 1 +ATOM 1184 C CE . LYS A . . ? 61.5079994 -10.4440002 112.177002 1 81.3803 ? 153 A 1 +ATOM 1185 N NZ . LYS A . . ? 61.1889992 -10.7779999 110.754997 1 85.8497 ? 153 A 1 +ATOM 1186 C C . LYS A . . ? 56.7980003 -8.4289999 113.077003 1 29.0309 ? 153 A 1 +ATOM 1187 O O . LYS A . . ? 56.4760017 -9.41800022 112.419998 1 28.735 ? 153 A 1 +ATOM 1188 N N . PHE A . . ? 56.3569984 -7.1960001 112.818001 1 25.2052 ? 154 A 1 +ATOM 1189 C CA . PHE A . . ? 55.6640015 -6.84100008 111.597 1 24.7066 ? 154 A 1 +ATOM 1190 C CB . PHE A . . ? 54.5950012 -5.80299997 111.831001 1 23.198 ? 154 A 1 +ATOM 1191 C CG . PHE A . . ? 53.3989983 -6.26599979 112.612 1 24.0904 ? 154 A 1 +ATOM 1192 C CD1 . PHE A . . ? 53.5009995 -6.56799984 113.972 1 24.0512 ? 154 A 1 +ATOM 1193 C CD2 . PHE A . . ? 52.1730003 -6.39400005 112.007004 1 24.7101 ? 154 A 1 +ATOM 1194 C CE1 . PHE A . . ? 52.3800011 -6.94299984 114.690002 1 22.7824 ? 154 A 1 +ATOM 1195 C CE2 . PHE A . . ? 51.0789986 -6.82700014 112.717003 1 23.8519 ? 154 A 1 +ATOM 1196 C CZ . PHE A . . ? 51.1749992 -7.0619998 114.063004 1 21.822 ? 154 A 1 +ATOM 1197 C C . PHE A . . ? 56.6739998 -6.28800011 110.586998 1 25.1452 ? 154 A 1 +ATOM 1198 O O . PHE A . . ? 57.5760002 -5.54199982 110.945 1 31.632 ? 154 A 1 +ATOM 1199 N N . LYS A . . ? 56.5379982 -6.66699982 109.318001 1 21.6085 ? 155 A 1 +ATOM 1200 C CA . LYS A . . ? 57.3919983 -6.11399984 108.288002 1 23.4305 ? 155 A 1 +ATOM 1201 C CB . LYS A . . ? 58.2869987 -7.19099998 107.725998 1 24.2687 ? 155 A 1 +ATOM 1202 C CG . LYS A . . ? 59.2789993 -6.70699978 106.716003 1 29.7045 ? 155 A 1 +ATOM 1203 C CD . LYS A . . ? 60.1949997 -7.88899994 106.304001 1 41.0858 ? 155 A 1 +ATOM 1204 C CE . LYS A . . ? 61.1990013 -7.46299982 105.293999 1 47.764 ? 155 A 1 +ATOM 1205 N NZ . LYS A . . ? 62.2130013 -6.57700014 105.936996 1 52.3759 ? 155 A 1 +ATOM 1206 C C . LYS A . . ? 56.4959984 -5.52400017 107.203003 1 20.2328 ? 155 A 1 +ATOM 1207 O O . LYS A . . ? 55.4500008 -6.08500004 106.898003 1 21.5712 ? 155 A 1 +ATOM 1208 N N . PHE A . . ? 56.8709984 -4.34100008 106.707001 1 22.015 ? 156 A 1 +ATOM 1209 C CA . PHE A . . ? 56.0419998 -3.61100006 105.737 1 19.8081 ? 156 A 1 +ATOM 1210 C CB . PHE A . . ? 55.7910004 -2.20499992 106.278999 1 21.4326 ? 156 A 1 +ATOM 1211 C CG . PHE A . . ? 55.0330009 -2.25999999 107.603996 1 21.07 ? 156 A 1 +ATOM 1212 C CD1 . PHE A . . ? 53.6790009 -2.50300002 107.626999 1 22.2114 ? 156 A 1 +ATOM 1213 C CD2 . PHE A . . ? 55.7019997 -2.1730001 108.806 1 25.6355 ? 156 A 1 +ATOM 1214 C CE1 . PHE A . . ? 52.9889984 -2.61199999 108.833 1 22.8682 ? 156 A 1 +ATOM 1215 C CE2 . PHE A . . ? 54.9990005 -2.29299998 110.007004 1 25.5263 ? 156 A 1 +ATOM 1216 C CZ . PHE A . . ? 53.651001 -2.5480001 109.986 1 22.3951 ? 156 A 1 +ATOM 1217 C C . PHE A . . ? 56.7840004 -3.55800009 104.404999 1 23.5797 ? 156 A 1 +ATOM 1218 O O . PHE A . . ? 57.9280014 -3.09699988 104.377998 1 24.4371 ? 156 A 1 +ATOM 1219 N N . VAL A . . ? 56.1339989 -4.04899979 103.346001 1 19.5942 ? 157 A 1 +ATOM 1220 C CA . VAL A . . ? 56.6990013 -4.07600021 102.011002 1 21.9538 ? 157 A 1 +ATOM 1221 C CB . VAL A . . ? 56.7989998 -5.5079999 101.568001 1 24.2974 ? 157 A 1 +ATOM 1222 C CG1 . VAL A . . ? 57.3709984 -5.59299994 100.152 1 25.4758 ? 157 A 1 +ATOM 1223 C CG2 . VAL A . . ? 57.625 -6.3130002 102.555 1 32.2045 ? 157 A 1 +ATOM 1224 C C . VAL A . . ? 55.8619995 -3.20700002 101.064003 1 21.782 ? 157 A 1 +ATOM 1225 O O . VAL A . . ? 54.6660004 -3.40400004 100.922997 1 20.4832 ? 157 A 1 +ATOM 1226 N N . MSE A . . ? 56.5040016 -2.25 100.419998 1 24.7151 ? 158 A 1 +ATOM 1227 C CA . MSE A . . ? 55.8100014 -1.38999999 99.4830017 1 25.3127 ? 158 A 1 +ATOM 1228 C CB . MSE A . . ? 56.6329994 -0.0860000029 99.2419968 1 26.8375 ? 158 A 1 +ATOM 1229 C CG . MSE A . . ? 57.0880013 0.651000023 100.499001 1 33.3317 ? 158 A 1 +ATOM 1230 SE SE . MSE A . . ? 55.5540009 1.25600004 101.633003 1 37.4371 ? 158 A 1 +ATOM 1231 C CE . MSE A . . ? 56.0099983 0.186000004 103.249001 1 33.3682 ? 158 A 1 +ATOM 1232 C C . MSE A . . ? 55.6189995 -2.16199994 98.1669998 1 21.4715 ? 158 A 1 +ATOM 1233 O O . MSE A . . ? 56.5589981 -2.80800009 97.6679993 1 24.8276 ? 158 A 1 +ATOM 1234 N N . THR A . . ? 54.4090004 -2.05699992 97.6060028 1 22.6066 ? 159 A 1 +ATOM 1235 C CA . THR A . . ? 54.0270004 -2.73699999 96.3679962 1 23.584 ? 159 A 1 +ATOM 1236 C CB . THR A . . ? 53.2490005 -4.04099989 96.612999 1 27.5392 ? 159 A 1 +ATOM 1237 O OG1 . THR A . . ? 52.0489998 -3.76999998 97.3440018 1 28.9143 ? 159 A 1 +ATOM 1238 C CG2 . THR A . . ? 54.0750008 -5.05800009 97.3339996 1 29.4581 ? 159 A 1 +ATOM 1239 C C . THR A . . ? 53.2490005 -1.68299997 95.5879974 1 24.2671 ? 159 A 1 +ATOM 1240 O O . THR A . . ? 52.0390015 -1.78499997 95.4280014 1 22.5891 ? 159 A 1 +ATOM 1241 N N . PRO A . . ? 53.9160004 -0.574000001 95.2060013 1 28.06 ? 160 A 1 +ATOM 1242 C CA . PRO A . . ? 53.2070007 0.564999998 94.6169968 1 28.6486 ? 160 A 1 +ATOM 1243 C CB . PRO A . . ? 54.3050003 1.62300003 94.4329987 1 32.2713 ? 160 A 1 +ATOM 1244 C CG . PRO A . . ? 55.637001 0.808000028 94.4670029 1 36.8845 ? 160 A 1 +ATOM 1245 C CD . PRO A . . ? 55.368 -0.379000008 95.3170013 1 32.372 ? 160 A 1 +ATOM 1246 C C . PRO A . . ? 52.4910011 0.223000005 93.3069992 1 26.241 ? 160 A 1 +ATOM 1247 O O . PRO A . . ? 52.8650017 -0.716000021 92.5940018 1 24.795 ? 160 A 1 +ATOM 1248 N N . TRP A . . ? 51.3889999 0.953000009 93.064003 1 22.6572 ? 161 A 1 +ATOM 1249 C CA . TRP A . . ? 50.6450005 0.871999979 91.814003 1 24.9707 ? 161 A 1 +ATOM 1250 C CB . TRP A . . ? 51.5639992 1.19000006 90.6309967 1 24.2524 ? 161 A 1 +ATOM 1251 C CG . TRP A . . ? 52.0929985 2.58999991 90.7229996 1 29.7198 ? 161 A 1 +ATOM 1252 C CD1 . TRP A . . ? 53.3769989 3.00600004 90.9199982 1 33.6087 ? 161 A 1 +ATOM 1253 N NE1 . TRP A . . ? 53.4249992 4.3920002 90.9570007 1 30.2544 ? 161 A 1 +ATOM 1254 C CE2 . TRP A . . ? 52.1549988 4.88600016 90.7529984 1 37.8866 ? 161 A 1 +ATOM 1255 C CZ2 . TRP A . . ? 51.6899986 6.20800018 90.6689987 1 41.5236 ? 161 A 1 +ATOM 1256 C CH2 . TRP A . . ? 50.3470001 6.38999987 90.427002 1 39.6336 ? 161 A 1 +ATOM 1257 C CZ3 . TRP A . . ? 49.473999 5.31699991 90.2850037 1 39.3676 ? 161 A 1 +ATOM 1258 C CE3 . TRP A . . ? 49.9290009 4.00699997 90.3789978 1 33.0483 ? 161 A 1 +ATOM 1259 C CD2 . TRP A . . ? 51.2939987 3.78299999 90.6070023 1 28.8904 ? 161 A 1 +ATOM 1260 C C . TRP A . . ? 49.8889999 -0.441000015 91.6900024 1 26.3534 ? 161 A 1 +ATOM 1261 O O . TRP A . . ? 49.5929985 -0.89200002 90.5940018 1 23.7736 ? 161 A 1 +ATOM 1262 N N . LEU A . . ? 49.5089989 -1.005 92.8560028 1 22.2666 ? 162 A 1 +ATOM 1263 C CA . LEU A . . ? 48.5900002 -2.13400006 92.9120026 1 21.3557 ? 162 A 1 +ATOM 1264 C CB . LEU A . . ? 49.3590012 -3.37599993 93.4449997 1 23.9893 ? 162 A 1 +ATOM 1265 C CG . LEU A . . ? 50.5810013 -3.81800008 92.6480026 1 24.8909 ? 162 A 1 +ATOM 1266 C CD1 . LEU A . . ? 51.2639999 -5.13700008 93.2600021 1 28.9658 ? 162 A 1 +ATOM 1267 C CD2 . LEU A . . ? 50.2719994 -4.12200022 91.1709976 1 28.0622 ? 162 A 1 +ATOM 1268 C C . LEU A . . ? 47.3540001 -1.83500004 93.7470016 1 22.1278 ? 162 A 1 +ATOM 1269 O O . LEU A . . ? 47.0709991 -2.57599998 94.6819992 1 27.5611 ? 162 A 1 +ATOM 1270 N N . HIS A . . ? 46.5830002 -0.795000017 93.3939972 1 24.5216 ? 163 A 1 +ATOM 1271 C CA . HIS A . . ? 46.6749992 -0.0850000009 92.1169968 1 22.6366 ? 163 A 1 +ATOM 1272 C CB . HIS A . . ? 45.382 -0.395000011 91.3600006 1 24.077 ? 163 A 1 +ATOM 1273 C CG . HIS A . . ? 44.1669998 0.0109999999 92.1399994 1 25.3826 ? 163 A 1 +ATOM 1274 N ND1 . HIS A . . ? 43.4790001 1.13600004 91.836998 1 30.0802 ? 163 A 1 +ATOM 1275 C CE1 . HIS A . . ? 42.4949989 1.24000001 92.737999 1 24.7437 ? 163 A 1 +ATOM 1276 N NE2 . HIS A . . ? 42.5569992 0.254000008 93.5920029 1 27.6051 ? 163 A 1 +ATOM 1277 C CD2 . HIS A . . ? 43.6269989 -0.538999975 93.2539978 1 30.4169 ? 163 A 1 +ATOM 1278 C C . HIS A . . ? 46.8889999 1.42400002 92.2969971 1 21.4841 ? 163 A 1 +ATOM 1279 O O . HIS A . . ? 46.7459984 2.21499991 91.3919983 1 22.2084 ? 163 A 1 +ATOM 1280 N N . TRP A . . ? 47.2340012 1.83599997 93.5110016 1 20.4598 ? 164 A 1 +ATOM 1281 C CA . TRP A . . ? 47.5159988 3.22000003 93.8389969 1 16.9471 ? 164 A 1 +ATOM 1282 C CB . TRP A . . ? 46.5709991 3.67400002 94.9629974 1 18.7881 ? 164 A 1 +ATOM 1283 C CG . TRP A . . ? 45.1780014 4.08900023 94.5500031 1 21.4569 ? 164 A 1 +ATOM 1284 C CD1 . TRP A . . ? 44.5960007 4.01499987 93.3150024 1 23.5079 ? 164 A 1 +ATOM 1285 N NE1 . TRP A . . ? 43.3190002 4.54300022 93.3659973 1 23.014 ? 164 A 1 +ATOM 1286 C CE2 . TRP A . . ? 43.0750008 4.97800016 94.6439972 1 23.142 ? 164 A 1 +ATOM 1287 C CZ2 . TRP A . . ? 41.9560013 5.60699987 95.1989975 1 22.1227 ? 164 A 1 +ATOM 1288 C CH2 . TRP A . . ? 42.0390015 5.99900007 96.5289993 1 20.7112 ? 164 A 1 +ATOM 1289 C CZ3 . TRP A . . ? 43.1580009 5.70100021 97.310997 1 22.7428 ? 164 A 1 +ATOM 1290 C CE3 . TRP A . . ? 44.257 5.06400013 96.7659988 1 21.8722 ? 164 A 1 +ATOM 1291 C CD2 . TRP A . . ? 44.2420006 4.72800016 95.4020004 1 20.3556 ? 164 A 1 +ATOM 1292 C C . TRP A . . ? 48.9490013 3.31100011 94.3209991 1 20.694 ? 164 A 1 +ATOM 1293 O O . TRP A . . ? 49.5239983 2.31200004 94.7269974 1 20.5487 ? 164 A 1 +ATOM 1294 N N . PRO A . . ? 49.5250015 4.52299976 94.3659973 1 20.8083 ? 165 A 1 +ATOM 1295 C CA . PRO A . . ? 50.8800011 4.69099998 94.8399963 1 23.4521 ? 165 A 1 +ATOM 1296 C CB . PRO A . . ? 51.2060013 6.13600016 94.473999 1 30.6007 ? 165 A 1 +ATOM 1297 C CG . PRO A . . ? 49.8670006 6.79799986 94.2009964 1 29.216 ? 165 A 1 +ATOM 1298 C CD . PRO A . . ? 48.9160004 5.76399994 93.8519974 1 23.6525 ? 165 A 1 +ATOM 1299 C C . PRO A . . ? 51.0499992 4.45599985 96.3399963 1 24.0244 ? 165 A 1 +ATOM 1300 O O . PRO A . . ? 52.1710014 4.41499996 96.8089981 1 26.7085 ? 165 A 1 +ATOM 1301 N N . ASP A . . ? 49.9510002 4.30499983 97.0859985 1 18.5908 ? 166 A 1 +ATOM 1302 C CA . ASP A . . ? 50.0089989 4.11899996 98.5240021 1 19.7625 ? 166 A 1 +ATOM 1303 C CB . ASP A . . ? 48.7890015 4.74900007 99.2539978 1 19.7051 ? 166 A 1 +ATOM 1304 C CG . ASP A . . ? 47.4700012 4.03100014 99.0449982 1 24.9738 ? 166 A 1 +ATOM 1305 O OD1 . ASP A . . ? 47.4020004 3.16400003 98.1620026 1 26.2869 ? 166 A 1 +ATOM 1306 O OD2 . ASP A . . ? 46.5250015 4.27899981 99.8150024 1 23.0081 ? 166 A 1 +ATOM 1307 C C . ASP A . . ? 50.1450005 2.65700006 98.9700012 1 20.7222 ? 166 A 1 +ATOM 1308 O O . ASP A . . ? 50.2820015 2.39100003 100.152 1 23.8386 ? 166 A 1 +ATOM 1309 N N . THR A . . ? 50.0550003 1.70700002 98.052002 1 20.2131 ? 167 A 1 +ATOM 1310 C CA . THR A . . ? 49.7750015 0.324000001 98.4110031 1 18.7332 ? 167 A 1 +ATOM 1311 C CB . THR A . . ? 49.2109985 -0.426999986 97.1839981 1 24.526 ? 167 A 1 +ATOM 1312 O OG1 . THR A . . ? 50.0890007 -0.34799999 96.0589981 1 30.3805 ? 167 A 1 +ATOM 1313 C CG2 . THR A . . ? 47.8930016 0.163000003 96.7369995 1 18.711 ? 167 A 1 +ATOM 1314 C C . THR A . . ? 51.019001 -0.363999993 98.9929962 1 21.4759 ? 167 A 1 +ATOM 1315 O O . THR A . . ? 52.1380005 -0.221000001 98.5019989 1 20.7455 ? 167 A 1 +ATOM 1316 N N . MSE A . . ? 50.776001 -1.10099995 100.068001 1 20.7156 ? 168 A 1 +ATOM 1317 C CA . MSE A . . ? 51.7980003 -1.91199994 100.711998 1 18.5598 ? 168 A 1 +ATOM 1318 C CB . MSE A . . ? 52.4900017 -1.16499996 101.834999 1 20.8687 ? 168 A 1 +ATOM 1319 C CG . MSE A . . ? 51.5509987 -0.836000025 102.980003 1 24.0686 ? 168 A 1 +ATOM 1320 SE SE . MSE A . . ? 52.4910011 0.00400000019 104.492996 1 26.2202 ? 168 A 1 +ATOM 1321 C CE . MSE A . . ? 51.1930008 -0.169 105.889 1 21.9759 ? 168 A 1 +ATOM 1322 C C . MSE A . . ? 51.1290016 -3.19000006 101.214996 1 17.9794 ? 168 A 1 +ATOM 1323 O O . MSE A . . ? 49.8979988 -3.34200001 101.143997 1 18.2545 ? 168 A 1 +ATOM 1324 N N . VAL A . . ? 51.9990005 -4.11499977 101.668999 1 18.2545 ? 169 A 1 +ATOM 1325 C CA . VAL A . . ? 51.5880013 -5.36299992 102.272003 1 16.9493 ? 169 A 1 +ATOM 1326 C CB . VAL A . . ? 51.9179993 -6.54300022 101.390999 1 21.2944 ? 169 A 1 +ATOM 1327 C CG1 . VAL A . . ? 51.1609993 -6.44000006 100.057999 1 24.1804 ? 169 A 1 +ATOM 1328 C CG2 . VAL A . . ? 53.3549995 -6.65899992 101.167999 1 24.757 ? 169 A 1 +ATOM 1329 C C . VAL A . . ? 52.2799988 -5.4829998 103.625 1 20.8695 ? 169 A 1 +ATOM 1330 O O . VAL A . . ? 53.3699989 -4.95900011 103.808998 1 23.0113 ? 169 A 1 +ATOM 1331 N N . THR A . . ? 51.5400009 -6.04699993 104.583 1 16.9116 ? 170 A 1 +ATOM 1332 C CA . THR A . . ? 52.0299988 -6.26599979 105.924004 1 17.8374 ? 170 A 1 +ATOM 1333 C CB . THR A . . ? 50.9799995 -5.77299976 106.939003 1 17.7126 ? 170 A 1 +ATOM 1334 O OG1 . THR A . . ? 50.7840004 -4.35300016 106.726997 1 23.2253 ? 170 A 1 +ATOM 1335 C CG2 . THR A . . ? 51.4580002 -6.02600002 108.321999 1 20.6376 ? 170 A 1 +ATOM 1336 C C . THR A . . ? 52.2879982 -7.75099993 106.149002 1 17.3328 ? 170 A 1 +ATOM 1337 O O . THR A . . ? 51.4309998 -8.57499981 105.893997 1 18.2942 ? 170 A 1 +ATOM 1338 N N . TYR A . . ? 53.4869995 -8.04699993 106.601997 1 20.2711 ? 171 A 1 +ATOM 1339 C CA . TYR A . . ? 53.9099998 -9.4119997 106.833 1 19.8789 ? 171 A 1 +ATOM 1340 C CB . TYR A . . ? 55.243 -9.4989996 106.153999 1 25.8793 ? 171 A 1 +ATOM 1341 C CG . TYR A . . ? 55.901001 -10.816 106.242996 1 27.8769 ? 171 A 1 +ATOM 1342 C CD1 . TYR A . . ? 55.5149994 -11.8500004 105.401001 1 32.8078 ? 171 A 1 +ATOM 1343 C CD2 . TYR A . . ? 56.9020004 -11.0469999 107.160004 1 33.069 ? 171 A 1 +ATOM 1344 C CE1 . TYR A . . ? 56.1230011 -13.0769997 105.459 1 34.4822 ? 171 A 1 +ATOM 1345 C CE2 . TYR A . . ? 57.526001 -12.2799997 107.230003 1 43.3401 ? 171 A 1 +ATOM 1346 C CZ . TYR A . . ? 57.1529999 -13.2779999 106.334999 1 32.8882 ? 171 A 1 +ATOM 1347 O OH . TYR A . . ? 57.7340012 -14.5369997 106.348 1 40.7394 ? 171 A 1 +ATOM 1348 C C . TYR A . . ? 54.0589981 -9.60999966 108.342003 1 20.1771 ? 171 A 1 +ATOM 1349 O O . TYR A . . ? 54.7949982 -8.87300014 108.992996 1 20.683 ? 171 A 1 +ATOM 1350 N N . LEU A . . ? 53.4949989 -10.7080002 108.850998 1 19.6811 ? 172 A 1 +ATOM 1351 C CA . LEU A . . ? 53.5519981 -11.085 110.254997 1 21.0695 ? 172 A 1 +ATOM 1352 C CB . LEU A . . ? 52.2319984 -10.7349997 110.899002 1 21.001 ? 172 A 1 +ATOM 1353 C CG . LEU A . . ? 52.0900002 -11.0900002 112.414001 1 25.9009 ? 172 A 1 +ATOM 1354 C CD1 . LEU A . . ? 53.1520004 -10.3590002 113.334999 1 30.5422 ? 172 A 1 +ATOM 1355 C CD2 . LEU A . . ? 50.6290016 -10.8210001 112.888 1 26.3352 ? 172 A 1 +ATOM 1356 C C . LEU A . . ? 53.7840004 -12.6079998 110.313004 1 22.7269 ? 172 A 1 +ATOM 1357 O O . LEU A . . ? 52.8880005 -13.3649998 109.980003 1 23.6171 ? 172 A 1 +ATOM 1358 N N . ASP A . . ? 54.9840012 -13.0450001 110.657997 1 26.7599 ? 173 A 1 +ATOM 1359 C CA . ASP A . . ? 55.257 -14.4829998 110.811996 1 34.3409 ? 173 A 1 +ATOM 1360 C CB . ASP A . . ? 54.5040016 -15.026 112.055 1 37.3013 ? 173 A 1 +ATOM 1361 C CG . ASP A . . ? 55.0649986 -14.585 113.413002 1 48.9444 ? 173 A 1 +ATOM 1362 O OD1 . ASP A . . ? 56.1310005 -13.8640003 113.436996 1 44.4396 ? 173 A 1 +ATOM 1363 O OD2 . ASP A . . ? 54.4539986 -14.9549999 114.445999 1 52.3977 ? 173 A 1 +ATOM 1364 C C . ASP A . . ? 54.8370018 -15.3830004 109.642998 1 27.652 ? 173 A 1 +ATOM 1365 O O . ASP A . . ? 54.2589989 -16.4470005 109.824997 1 32.7227 ? 173 A 1 +ATOM 1366 N N . GLY A . . ? 55.0460014 -14.927 108.428001 1 25.6834 ? 174 A 1 +ATOM 1367 C CA . GLY A . . ? 54.6450005 -15.6899996 107.262001 1 26.9994 ? 174 A 1 +ATOM 1368 C C . GLY A . . ? 53.2200012 -15.4519997 106.780998 1 21.6694 ? 174 A 1 +ATOM 1369 O O . GLY A . . ? 52.8549995 -15.9259996 105.713997 1 23.1738 ? 174 A 1 +ATOM 1370 N N . ILE A . . ? 52.4389992 -14.6529999 107.541 1 20.5207 ? 175 A 1 +ATOM 1371 C CA . ILE A . . ? 51.1199989 -14.2539997 107.109001 1 19.2091 ? 175 A 1 +ATOM 1372 C CB . ILE A . . ? 50.1850014 -14.3000002 108.289001 1 23.6003 ? 175 A 1 +ATOM 1373 C CG1 . ILE A . . ? 50.2179985 -15.724 108.915001 1 29.0626 ? 175 A 1 +ATOM 1374 C CG2 . ILE A . . ? 48.7980003 -13.9189997 107.883003 1 26.6675 ? 175 A 1 +ATOM 1375 C CD1 . ILE A . . ? 49.6559982 -15.7489996 110.238998 1 35.9245 ? 175 A 1 +ATOM 1376 C C . ILE A . . ? 51.1879997 -12.8690004 106.435997 1 19.8703 ? 175 A 1 +ATOM 1377 O O . ILE A . . ? 51.6730003 -11.9169998 107.046997 1 20.7461 ? 175 A 1 +ATOM 1378 N N . LEU A . . ? 50.7550011 -12.8050003 105.170998 1 17.5658 ? 176 A 1 +ATOM 1379 C CA A LEU A . . ? 50.6870003 -11.5609999 104.431 0.5 18.1579 ? 176 A 1 +ATOM 1380 C CA B LEU A . . ? 50.6809998 -11.5799999 104.391998 0.5 19.0751 ? 176 A 1 +ATOM 1381 C C A LEU A . . ? 49.2649994 -11.0039997 104.403 0.5 17.0358 ? 176 A 1 +ATOM 1382 C C B LEU A . . ? 49.2739983 -10.9820004 104.338997 0.5 17.3754 ? 176 A 1 +ATOM 1383 O O A LEU A . . ? 48.3260002 -11.6789999 103.959 0.5 18.314 ? 176 A 1 +ATOM 1384 O O B LEU A . . ? 48.3470001 -11.6029997 103.793999 0.5 17.4328 ? 176 A 1 +ATOM 1385 C CB A LEU A . . ? 51.2039986 -11.7840004 103.015999 0.5 18.4771 ? 176 A 1 +ATOM 1386 C CB B LEU A . . ? 51.151001 -11.8800001 102.956001 0.5 20.8645 ? 176 A 1 +ATOM 1387 C CG A LEU A . . ? 51.4640007 -10.533 102.248001 0.5 17.7484 ? 176 A 1 +ATOM 1388 C CG B LEU A . . ? 52.6389999 -11.9309998 102.709 0.5 24.2927 ? 176 A 1 +ATOM 1389 C CD1 A LEU A . . ? 52.6349983 -9.80300045 102.763 0.5 22.6264 ? 176 A 1 +ATOM 1390 C CD1 B LEU A . . ? 52.8829994 -12.0839996 101.213997 0.5 24.8778 ? 176 A 1 +ATOM 1391 C CD2 A LEU A . . ? 51.6920013 -10.868 100.819 0.5 22.6288 ? 176 A 1 +ATOM 1392 C CD2 B LEU A . . ? 53.3440018 -10.6429996 103.266998 0.5 29.5685 ? 176 A 1 +ATOM 1393 N N . PHE A . . ? 49.137001 -9.75699997 104.862 1 17.6282 ? 177 A 1 +ATOM 1394 C CA . PHE A . . ? 47.9129982 -8.98700047 104.791 1 16.4542 ? 177 A 1 +ATOM 1395 C CB . PHE A . . ? 47.6870003 -8.18500042 106.038002 1 17.6925 ? 177 A 1 +ATOM 1396 C CG . PHE A . . ? 47.5419998 -9.01200008 107.278 1 18.6356 ? 177 A 1 +ATOM 1397 C CD1 . PHE A . . ? 46.3170013 -9.49699974 107.658997 1 16.7754 ? 177 A 1 +ATOM 1398 C CD2 . PHE A . . ? 48.6489983 -9.32299995 108.063004 1 19.7704 ? 177 A 1 +ATOM 1399 C CE1 . PHE A . . ? 46.1679993 -10.2130003 108.853996 1 17.8861 ? 177 A 1 +ATOM 1400 C CE2 . PHE A . . ? 48.5 -10.0459995 109.255997 1 23.7091 ? 177 A 1 +ATOM 1401 C CZ . PHE A . . ? 47.2509995 -10.5209999 109.617996 1 22.4798 ? 177 A 1 +ATOM 1402 C C . PHE A . . ? 48.0999985 -8.04699993 103.607002 1 20.5154 ? 177 A 1 +ATOM 1403 O O . PHE A . . ? 48.9090004 -7.10699987 103.656998 1 19.3272 ? 177 A 1 +ATOM 1404 N N . SER A . . ? 47.3800011 -8.31700039 102.525002 1 20.3102 ? 178 A 1 +ATOM 1405 C CA . SER A . . ? 47.7669983 -7.74900007 101.238998 1 23.1478 ? 178 A 1 +ATOM 1406 C CB . SER A . . ? 48.1689987 -8.85999966 100.273003 1 23.5544 ? 178 A 1 +ATOM 1407 O OG . SER A . . ? 47.0880013 -9.76599979 100.093002 1 21.8378 ? 178 A 1 +ATOM 1408 C C . SER A . . ? 46.7459984 -6.82700014 100.593002 1 28.8582 ? 178 A 1 +ATOM 1409 O O . SER A . . ? 46.9949989 -6.3130002 99.4990005 1 21.8406 ? 178 A 1 +ATOM 1410 N N . CYS A . . ? 45.625 -6.61999989 101.278999 1 22.346 ? 179 A 1 +ATOM 1411 C CA . CYS A . . ? 44.5680008 -5.74700022 100.793999 1 20.8722 ? 179 A 1 +ATOM 1412 C CB . CYS A . . ? 44.9339981 -4.30499983 100.998001 1 26.1563 ? 179 A 1 +ATOM 1413 S SG . CYS A . . ? 43.4589996 -3.30699992 101.147003 1 33.3019 ? 179 A 1 +ATOM 1414 C C . CYS A . . ? 44.1710014 -6.02899981 99.3499985 1 23.6071 ? 179 A 1 +ATOM 1415 O O . CYS A . . ? 43.7970009 -7.16699982 99.072998 1 20.0208 ? 179 A 1 +ATOM 1416 N N . ASP A . . ? 44.3289986 -5.08300018 98.401001 1 18.633 ? 180 A 1 +ATOM 1417 C CA . ASP A . . ? 43.8959999 -5.42799997 97.0469971 1 20.1759 ? 180 A 1 +ATOM 1418 C CB . ASP A . . ? 43.8250008 -4.19999981 96.1930008 1 24.4977 ? 180 A 1 +ATOM 1419 C CG . ASP A . . ? 42.6479988 -3.28800011 96.2549973 1 21.5167 ? 180 A 1 +ATOM 1420 O OD1 . ASP A . . ? 41.6030006 -3.58100009 97.0039978 1 15.6322 ? 180 A 1 +ATOM 1421 O OD2 . ASP A . . ? 42.6839981 -2.32500005 95.5339966 1 25.0158 ? 180 A 1 +ATOM 1422 C C . ASP A . . ? 44.7410011 -6.44799995 96.2900009 1 18.4205 ? 180 A 1 +ATOM 1423 O O . ASP A . . ? 44.2869987 -7.10200024 95.3659973 1 20.1529 ? 180 A 1 +ATOM 1424 N N . VAL A . . ? 45.9840012 -6.66499996 96.723999 1 16.6942 ? 181 A 1 +ATOM 1425 C CA . VAL A . . ? 46.8289986 -7.63899994 96.0579987 1 18.1046 ? 181 A 1 +ATOM 1426 C CB . VAL A . . ? 48.2669983 -7.42000008 96.4820023 1 21.8765 ? 181 A 1 +ATOM 1427 C CG1 . VAL A . . ? 49.1570015 -8.52499962 95.8860016 1 25.837 ? 181 A 1 +ATOM 1428 C CG2 . VAL A . . ? 48.7159996 -6.01999998 96.1470032 1 24.2241 ? 181 A 1 +ATOM 1429 C C . VAL A . . ? 46.4259987 -9.04800034 96.4570007 1 22.5804 ? 181 A 1 +ATOM 1430 O O . VAL A . . ? 46.5079994 -9.38399982 97.6320038 1 27.0637 ? 181 A 1 +ATOM 1431 N N . GLY A . . ? 45.9179993 -9.8380003 95.5090027 1 20.7105 ? 182 A 1 +ATOM 1432 C CA . GLY A . . ? 45.3479996 -11.1230001 95.8379974 1 21.1874 ? 182 A 1 +ATOM 1433 C C . GLY A . . ? 43.8289986 -11.1000004 96.0090027 1 18.2258 ? 182 A 1 +ATOM 1434 O O . GLY A . . ? 43.2490005 -12.1450005 96.2939987 1 21.4705 ? 182 A 1 +ATOM 1435 N N . GLY A . . ? 43.1910019 -9.93900013 95.8050003 1 19.1481 ? 183 A 1 +ATOM 1436 C CA . GLY A . . ? 41.743 -9.84700012 95.7819977 1 19.9654 ? 183 A 1 +ATOM 1437 C C . GLY A . . ? 41.0670013 -10.4910002 94.5719986 1 19.5112 ? 183 A 1 +ATOM 1438 O O . GLY A . . ? 41.7340012 -10.8879995 93.6169968 1 15.325 ? 183 A 1 +ATOM 1439 N N . GLY A . . ? 39.75 -10.6899996 94.689003 1 16.0398 ? 184 A 1 +ATOM 1440 C CA . GLY A . . ? 38.8899994 -11.1070004 93.6039963 1 16.4021 ? 184 A 1 +ATOM 1441 C C . GLY A . . ? 37.4729996 -10.6470003 93.8600006 1 15.7652 ? 184 A 1 +ATOM 1442 O O . GLY A . . ? 37.1500015 -10.3079996 94.9970016 1 15.581 ? 184 A 1 +ATOM 1443 N N . TYR A . . ? 36.6520004 -10.6490002 92.8119965 1 13.765 ? 185 A 1 +ATOM 1444 C CA . TYR A . . ? 35.2210007 -10.4969997 92.9489975 1 13.0183 ? 185 A 1 +ATOM 1445 C CB . TYR A . . ? 34.6189995 -10.0930004 91.6389999 1 14.3668 ? 185 A 1 +ATOM 1446 C CG . TYR A . . ? 35.0970001 -8.73999977 91.0999985 1 12.7115 ? 185 A 1 +ATOM 1447 C CD1 . TYR A . . ? 35.0429993 -7.61000013 91.8730011 1 14.2165 ? 185 A 1 +ATOM 1448 C CD2 . TYR A . . ? 35.4830017 -8.59399986 89.7779999 1 12.917 ? 185 A 1 +ATOM 1449 C CE1 . TYR A . . ? 35.4389992 -6.36000013 91.3570023 1 13.42 ? 185 A 1 +ATOM 1450 C CE2 . TYR A . . ? 35.8730011 -7.38600016 89.2630005 1 13.7154 ? 185 A 1 +ATOM 1451 C CZ . TYR A . . ? 35.8139992 -6.2420001 90.0459976 1 16.006 ? 185 A 1 +ATOM 1452 O OH . TYR A . . ? 36.1549988 -5.01399994 89.5100021 1 15.7307 ? 185 A 1 +ATOM 1453 C C . TYR A . . ? 34.6650009 -11.8590002 93.4039993 1 17.3984 ? 185 A 1 +ATOM 1454 O O . TYR A . . ? 35.4290009 -12.8109999 93.5029984 1 19.8534 ? 185 A 1 +ATOM 1455 N N . LEU A . . ? 33.3520012 -11.9090004 93.6289978 1 15.8789 ? 186 A 1 +ATOM 1456 C CA . LEU A . . ? 32.5670013 -13.0889997 94.0070038 1 15.9305 ? 186 A 1 +ATOM 1457 C CB . LEU A . . ? 33.137001 -14.3929996 93.4410019 1 18.5465 ? 186 A 1 +ATOM 1458 C CG . LEU A . . ? 32.1769981 -15.6370001 93.6210022 1 24.0016 ? 186 A 1 +ATOM 1459 C CD1 . LEU A . . ? 31.3910007 -15.8629999 92.4199982 1 29.2157 ? 186 A 1 +ATOM 1460 C CD2 . LEU A . . ? 32.9350014 -16.8719997 93.9810028 1 32.5451 ? 186 A 1 +ATOM 1461 C C . LEU A . . ? 32.4910011 -13.1879997 95.5439987 1 17.9971 ? 186 A 1 +ATOM 1462 O O . LEU A . . ? 33.387001 -12.7320004 96.2580032 1 18.702 ? 186 A 1 +ATOM 1463 N N . LEU A . . ? 31.3759995 -13.7150002 96.0390015 1 19.2432 ? 187 A 1 +ATOM 1464 C CA . LEU A . . ? 31.1520004 -13.915 97.473999 1 18.3641 ? 187 A 1 +ATOM 1465 C CB . LEU A . . ? 29.7870007 -13.3889999 97.8779984 1 20.8113 ? 187 A 1 +ATOM 1466 C CG . LEU A . . ? 29.559 -11.9370003 97.5110016 1 20.2156 ? 187 A 1 +ATOM 1467 C CD1 . LEU A . . ? 28.184 -11.5530005 97.7809982 1 22.0401 ? 187 A 1 +ATOM 1468 C CD2 . LEU A . . ? 30.5410004 -11.0579996 98.237999 1 21.9158 ? 187 A 1 +ATOM 1469 C C . LEU A . . ? 31.2619991 -15.4119997 97.7020035 1 19.1008 ? 187 A 1 +ATOM 1470 O O . LEU A . . ? 30.2940006 -16.1520004 97.5439987 1 20.0176 ? 187 A 1 +ATOM 1471 N N . PRO A . . ? 32.4650002 -15.9460001 97.973999 1 20.4348 ? 188 A 1 +ATOM 1472 C CA . PRO A . . ? 32.6290016 -17.3899994 98.0719986 1 21.5953 ? 188 A 1 +ATOM 1473 C CB . PRO A . . ? 34.1209984 -17.5489998 98.3389969 1 24.7578 ? 188 A 1 +ATOM 1474 C CG . PRO A . . ? 34.7319984 -16.2469997 97.887001 1 24.3458 ? 188 A 1 +ATOM 1475 C CD . PRO A . . ? 33.7080002 -15.2220001 98.2519989 1 21.6235 ? 188 A 1 +ATOM 1476 C C . PRO A . . ? 31.8150005 -17.9920006 99.2030029 1 21.8615 ? 188 A 1 +ATOM 1477 O O . PRO A . . ? 31.5680008 -17.3349991 100.204002 1 21.3184 ? 188 A 1 +ATOM 1478 N N . GLU A . . ? 31.4780006 -19.2759991 99.0780029 1 20.8884 ? 189 A 1 +ATOM 1479 C CA . GLU A . . ? 30.6019993 -19.9109993 100.045998 1 23.2895 ? 189 A 1 +ATOM 1480 C CB . GLU A . . ? 29.9699993 -21.132 99.3939972 1 31.2035 ? 189 A 1 +ATOM 1481 C CG . GLU A . . ? 30.948 -22.2040005 99.0049973 1 38.7298 ? 189 A 1 +ATOM 1482 C CD . GLU A . . ? 30.4629993 -23.1509991 97.8919983 1 51.3919 ? 189 A 1 +ATOM 1483 O OE1 . GLU A . . ? 30.4540005 -22.7900009 96.6880035 1 53.5388 ? 189 A 1 +ATOM 1484 O OE2 . GLU A . . ? 30.0949993 -24.2770004 98.2580032 1 47.4308 ? 189 A 1 +ATOM 1485 C C . GLU A . . ? 31.3589993 -20.2910004 101.299004 1 25.6553 ? 189 A 1 +ATOM 1486 O O . GLU A . . ? 30.7520008 -20.7269993 102.261002 1 25.9203 ? 189 A 1 +ATOM 1487 N N . ILE A . . ? 32.6899986 -20.1819992 101.258003 1 21.8954 ? 190 A 1 +ATOM 1488 C CA . ILE A . . ? 33.5289993 -20.4130001 102.419998 1 22.8212 ? 190 A 1 +ATOM 1489 C CB . ILE A . . ? 34.1879997 -21.7959995 102.362 1 26.2666 ? 190 A 1 +ATOM 1490 C CG1 . ILE A . . ? 34.9539986 -21.9850006 101.083 1 26.2924 ? 190 A 1 +ATOM 1491 C CG2 . ILE A . . ? 33.1619987 -22.9239998 102.573997 1 28.7764 ? 190 A 1 +ATOM 1492 C CD1 . ILE A . . ? 35.757 -23.2119999 101.061996 1 34.3983 ? 190 A 1 +ATOM 1493 C C . ILE A . . ? 34.5680008 -19.2980003 102.528 1 22.7685 ? 190 A 1 +ATOM 1494 O O . ILE A . . ? 34.6629982 -18.4570007 101.639 1 22.2379 ? 190 A 1 +ATOM 1495 N N . LEU A . . ? 35.3100014 -19.2579994 103.655998 1 23.6962 ? 191 A 1 +ATOM 1496 C CA . LEU A . . ? 36.3030014 -18.2210007 103.853996 1 23.4808 ? 191 A 1 +ATOM 1497 C CB . LEU A . . ? 36.7190018 -18.0690002 105.336998 1 23.137 ? 191 A 1 +ATOM 1498 C CG . LEU A . . ? 35.7190018 -17.4150009 106.203003 1 25.0994 ? 191 A 1 +ATOM 1499 C CD1 . LEU A . . ? 36.1259995 -17.4810009 107.668999 1 29.5037 ? 191 A 1 +ATOM 1500 C CD2 . LEU A . . ? 35.4720001 -15.9630003 105.818001 1 27.8806 ? 191 A 1 +ATOM 1501 C C . LEU A . . ? 37.5960007 -18.4060001 103.082001 1 26.2097 ? 191 A 1 +ATOM 1502 O O . LEU A . . ? 38.1949997 -17.4050007 102.707001 1 22.5896 ? 191 A 1 +ATOM 1503 N N . ASP A . . ? 38.0349998 -19.6599998 102.893997 1 21.6137 ? 192 A 1 +ATOM 1504 C CA . ASP A . . ? 39.4070015 -19.9169998 102.508003 1 23.224 ? 192 A 1 +ATOM 1505 C CB . ASP A . . ? 40.1559982 -20.3640003 103.709 1 25.9815 ? 192 A 1 +ATOM 1506 C CG . ASP A . . ? 39.7490005 -21.7679996 104.223999 1 40.819 ? 192 A 1 +ATOM 1507 O OD1 . ASP A . . ? 38.5489998 -22.118 104.130997 1 44.0551 ? 192 A 1 +ATOM 1508 O OD2 . ASP A . . ? 40.632 -22.4920006 104.737 1 46.7672 ? 192 A 1 +ATOM 1509 C C . ASP A . . ? 39.5349998 -20.9109993 101.362 1 22.2096 ? 192 A 1 +ATOM 1510 O O . ASP A . . ? 38.5229988 -21.4099998 100.896004 1 26.547 ? 192 A 1 +ATOM 1511 N N . ASP A . . ? 40.7809982 -21.1989994 100.947998 1 23.8532 ? 193 A 1 +ATOM 1512 C CA . ASP A . . ? 41.0929985 -22.0559998 99.8030014 1 24.5843 ? 193 A 1 +ATOM 1513 C CB . ASP A . . ? 42.3839989 -21.5699997 99.1829987 1 25.4867 ? 193 A 1 +ATOM 1514 C CG . ASP A . . ? 43.6010017 -21.7989998 100.066002 1 28.6764 ? 193 A 1 +ATOM 1515 O OD1 . ASP A . . ? 43.4389992 -21.7649994 101.383003 1 24.8926 ? 193 A 1 +ATOM 1516 O OD2 . ASP A . . ? 44.6930008 -22.059 99.4919968 1 28.0402 ? 193 A 1 +ATOM 1517 C C . ASP A . . ? 41.2270012 -23.5419998 100.093002 1 31.0779 ? 193 A 1 +ATOM 1518 O O . ASP A . . ? 42.0340004 -24.2630005 99.4940033 1 33.848 ? 193 A 1 +ATOM 1519 N N . SER A . . ? 40.387001 -24.0189991 100.984001 1 30.4617 ? 194 A 1 +ATOM 1520 C CA . SER A . . ? 40.5019989 -25.3920002 101.436996 1 37.0663 ? 194 A 1 +ATOM 1521 C CB . SER A . . ? 39.9630013 -25.4850006 102.872002 1 46.2003 ? 194 A 1 +ATOM 1522 O OG . SER A . . ? 38.6419983 -24.9540005 102.920998 1 36.1431 ? 194 A 1 +ATOM 1523 C C . SER A . . ? 39.8009987 -26.3929996 100.515999 1 41.1584 ? 194 A 1 +ATOM 1524 O O . SER A . . ? 40.1150017 -27.5860004 100.584 1 39.0142 ? 194 A 1 +ATOM 1525 N N . ASN A . . ? 38.8619995 -25.9169998 99.6750031 1 31.368 ? 195 A 1 +ATOM 1526 C CA . ASN A . . ? 38.0200005 -26.7520008 98.8249969 1 36.6436 ? 195 A 1 +ATOM 1527 C CB . ASN A . . ? 36.4939995 -26.5100002 99.0899963 1 30.6504 ? 195 A 1 +ATOM 1528 C CG . ASN A . . ? 35.5900002 -27.2810001 98.1740036 1 38.2786 ? 195 A 1 +ATOM 1529 O OD1 . ASN A . . ? 35.3880005 -26.9750004 97.0240021 1 31.5199 ? 195 A 1 +ATOM 1530 N ND2 . ASN A . . ? 34.987999 -28.3859997 98.6340027 1 46.0582 ? 195 A 1 +ATOM 1531 C C . ASN A . . ? 38.3219986 -26.4839993 97.3470001 1 37.1057 ? 195 A 1 +ATOM 1532 O O . ASN A . . ? 38.151001 -25.3640003 96.8600006 1 29.4084 ? 195 A 1 +ATOM 1533 N N . GLU A . . ? 38.6980019 -27.5330009 96.6190033 1 36.4205 ? 196 A 1 +ATOM 1534 C CA . GLU A . . ? 39.1619987 -27.3670006 95.2509995 1 34.4 ? 196 A 1 +ATOM 1535 C CB . GLU A . . ? 39.6479988 -28.7080002 94.6709976 1 38.1365 ? 196 A 1 +ATOM 1536 C CG . GLU A . . ? 40.1290016 -28.6130009 93.2149963 1 36.3708 ? 196 A 1 +ATOM 1537 C CD . GLU A . . ? 41.2989998 -27.6790009 92.973999 1 40.1472 ? 196 A 1 +ATOM 1538 O OE1 . GLU A . . ? 41.9939995 -27.3220005 93.9499969 1 38.7738 ? 196 A 1 +ATOM 1539 O OE2 . GLU A . . ? 41.507 -27.2619991 91.8130035 1 41.0682 ? 196 A 1 +ATOM 1540 C C . GLU A . . ? 38.0970001 -26.7970009 94.3239975 1 34.4349 ? 196 A 1 +ATOM 1541 O O . GLU A . . ? 38.3950005 -25.9799995 93.447998 1 28.435 ? 196 A 1 +ATOM 1542 N N . SER A . . ? 36.8569984 -27.2490005 94.5169983 1 33.3715 ? 197 A 1 +ATOM 1543 C CA . SER A . . ? 35.7739983 -26.8190002 93.6559982 1 33.0677 ? 197 A 1 +ATOM 1544 C CB . SER A . . ? 34.5460014 -27.625 94.0329971 1 40.345 ? 197 A 1 +ATOM 1545 O OG . SER A . . ? 33.5289993 -27.2360001 93.1600037 1 46.6059 ? 197 A 1 +ATOM 1546 C C . SER A . . ? 35.5060005 -25.3129997 93.75 1 32.3904 ? 197 A 1 +ATOM 1547 O O . SER A . . ? 35.3139992 -24.6070004 92.7419968 1 27.0235 ? 197 A 1 +ATOM 1548 N N . VAL A . . ? 35.4500008 -24.8390007 94.9929962 1 27.0161 ? 198 A 1 +ATOM 1549 C CA . VAL A . . ? 35.3120003 -23.4120007 95.2610016 1 24.9095 ? 198 A 1 +ATOM 1550 C CB . VAL A . . ? 35.2229996 -23.1499996 96.7679977 1 25.1118 ? 198 A 1 +ATOM 1551 C CG1 . VAL A . . ? 35.2529984 -21.6529999 97.0569992 1 26.6776 ? 198 A 1 +ATOM 1552 C CG2 . VAL A . . ? 33.9550018 -23.8379993 97.3679962 1 28.0969 ? 198 A 1 +ATOM 1553 C C . VAL A . . ? 36.4360008 -22.6070004 94.6169968 1 21.9082 ? 198 A 1 +ATOM 1554 O O . VAL A . . ? 36.1720009 -21.5849991 93.9990005 1 22.7535 ? 198 A 1 +ATOM 1555 N N . VAL A . . ? 37.6819992 -23.1009998 94.6999969 1 22.1997 ? 199 A 1 +ATOM 1556 C CA . VAL A . . ? 38.8160019 -22.3719997 94.1660004 1 21.2817 ? 199 A 1 +ATOM 1557 C CB . VAL A . . ? 40.1599998 -23.0310001 94.5780029 1 24.1987 ? 199 A 1 +ATOM 1558 C CG1 . VAL A . . ? 41.3330002 -22.5130005 93.7050018 1 25.2455 ? 199 A 1 +ATOM 1559 C CG2 . VAL A . . ? 40.4070015 -22.8269997 96.0619965 1 29.8623 ? 199 A 1 +ATOM 1560 C C . VAL A . . ? 38.7159996 -22.2490005 92.6470032 1 21.0341 ? 199 A 1 +ATOM 1561 O O . VAL A . . ? 38.9329987 -21.1749992 92.0820007 1 19.9637 ? 199 A 1 +ATOM 1562 N N . GLU A . . ? 38.3709984 -23.3610001 91.9940033 1 21.3213 ? 200 A 1 +ATOM 1563 C CA . GLU A . . ? 38.2680016 -23.4009991 90.5439987 1 22.355 ? 200 A 1 +ATOM 1564 C CB . GLU A . . ? 38.0340004 -24.8120003 90.0049973 1 28.4836 ? 200 A 1 +ATOM 1565 C CG . GLU A . . ? 39.2280006 -25.7310009 90.2149963 1 33.234 ? 200 A 1 +ATOM 1566 C CD . GLU A . . ? 39.0830002 -27.1060009 89.6110001 1 43.3314 ? 200 A 1 +ATOM 1567 O OE1 . GLU A . . ? 38.2519989 -27.2509995 88.6839981 1 51.0417 ? 200 A 1 +ATOM 1568 O OE2 . GLU A . . ? 39.7929993 -28.0349998 90.0650024 1 39.5473 ? 200 A 1 +ATOM 1569 C C . GLU A . . ? 37.1660004 -22.4740009 90.0410004 1 23.6766 ? 200 A 1 +ATOM 1570 O O . GLU A . . ? 37.3650017 -21.8059998 89.026001 1 22.3231 ? 200 A 1 +ATOM 1571 N N . ARG A . . ? 36.0419998 -22.3999996 90.7689972 1 22.8745 ? 201 A 1 +ATOM 1572 C CA . ARG A . . ? 34.9630013 -21.4740009 90.4280014 1 23.3484 ? 201 A 1 +ATOM 1573 C CB . ARG A . . ? 33.6539993 -21.8910007 91.1190033 1 26.3686 ? 201 A 1 +ATOM 1574 C CG . ARG A . . ? 33.0919991 -23.1490002 90.4300003 1 37.7453 ? 201 A 1 +ATOM 1575 C CD . ARG A . . ? 31.7380009 -23.6380005 90.961998 1 42.9312 ? 201 A 1 +ATOM 1576 N NE . ARG A . . ? 31.6060009 -23.4120007 92.401001 1 48.9872 ? 201 A 1 +ATOM 1577 C CZ . ARG A . . ? 31.7099991 -24.3479996 93.3270035 1 48.5774 ? 201 A 1 +ATOM 1578 N NH1 . ARG A . . ? 32.0610008 -25.5809994 93.0210037 1 73.4957 ? 201 A 1 +ATOM 1579 N NH2 . ARG A . . ? 31.4389992 -24.0470009 94.5910034 1 48.5849 ? 201 A 1 +ATOM 1580 C C . ARG A . . ? 35.2659988 -20.007 90.7050018 1 21.2928 ? 201 A 1 +ATOM 1581 O O . ARG A . . ? 34.7779999 -19.1070004 90.0199966 1 20.0097 ? 201 A 1 +ATOM 1582 N N . TYR A . . ? 36.1710014 -19.7740002 91.6569977 1 20.0681 ? 202 A 1 +ATOM 1583 C CA . TYR A . . ? 36.5320015 -18.4389992 92.0950012 1 18.0082 ? 202 A 1 +ATOM 1584 C CB . TYR A . . ? 37.0410004 -18.5259991 93.5189972 1 18.9726 ? 202 A 1 +ATOM 1585 C CG . TYR A . . ? 37.6329994 -17.2689991 94.0780029 1 19.1886 ? 202 A 1 +ATOM 1586 C CD1 . TYR A . . ? 36.8530006 -16.118 94.2549973 1 16.8908 ? 202 A 1 +ATOM 1587 C CD2 . TYR A . . ? 38.9550018 -17.2210007 94.4850006 1 18.1285 ? 202 A 1 +ATOM 1588 C CE1 . TYR A . . ? 37.3959999 -14.96 94.7900009 1 18.2085 ? 202 A 1 +ATOM 1589 C CE2 . TYR A . . ? 39.4959984 -16.0639992 95.0270004 1 18.547 ? 202 A 1 +ATOM 1590 C CZ . TYR A . . ? 38.7060013 -14.9399996 95.1740036 1 17.4824 ? 202 A 1 +ATOM 1591 O OH . TYR A . . ? 39.2290001 -13.835 95.7300034 1 18.8401 ? 202 A 1 +ATOM 1592 C C . TYR A . . ? 37.5620003 -17.8029995 91.1589966 1 17.8204 ? 202 A 1 +ATOM 1593 O O . TYR A . . ? 37.5089989 -16.6019993 90.8929977 1 16.055 ? 202 A 1 +ATOM 1594 N N . LEU A . . ? 38.5060005 -18.5790005 90.6439972 1 17.1606 ? 203 A 1 +ATOM 1595 C CA . LEU A . . ? 39.6230011 -17.9729996 89.9079971 1 21.1555 ? 203 A 1 +ATOM 1596 C CB . LEU A . . ? 40.6930008 -19.0020008 89.5680008 1 22.2052 ? 203 A 1 +ATOM 1597 C CG . LEU A . . ? 41.5089989 -19.4829998 90.8190002 1 21.9644 ? 203 A 1 +ATOM 1598 C CD1 . LEU A . . ? 42.3670006 -20.7000008 90.4449997 1 29.1097 ? 203 A 1 +ATOM 1599 C CD2 . LEU A . . ? 42.3530006 -18.3360004 91.4319992 1 24.7822 ? 203 A 1 +ATOM 1600 C C . LEU A . . ? 39.243 -17.1380005 88.6750031 1 18.7213 ? 203 A 1 +ATOM 1601 O O . LEU A . . ? 39.8310013 -16.0709991 88.4940033 1 16.9708 ? 203 A 1 +ATOM 1602 N N . PRO A . . ? 38.2120018 -17.4489994 87.862999 1 19.5238 ? 204 A 1 +ATOM 1603 C CA . PRO A . . ? 37.8059998 -16.5149994 86.8030014 1 18.6635 ? 204 A 1 +ATOM 1604 C CB . PRO A . . ? 36.6279984 -17.2350006 86.1289978 1 24.3883 ? 204 A 1 +ATOM 1605 C CG . PRO A . . ? 36.9239998 -18.7129993 86.4120026 1 24.9307 ? 204 A 1 +ATOM 1606 C CD . PRO A . . ? 37.4780006 -18.7250004 87.8069992 1 20.319 ? 204 A 1 +ATOM 1607 C C . PRO A . . ? 37.3590012 -15.1459999 87.3199997 1 17.3671 ? 204 A 1 +ATOM 1608 O O . PRO A . . ? 37.4900017 -14.1409998 86.6360016 1 15.8538 ? 204 A 1 +ATOM 1609 N N . HIS A . . ? 36.8040009 -15.1049995 88.5479965 1 14.9986 ? 205 A 1 +ATOM 1610 C CA . HIS A . . ? 36.4350014 -13.8389997 89.1589966 1 14.5025 ? 205 A 1 +ATOM 1611 C CB . HIS A . . ? 35.3619995 -14.0480003 90.2699966 1 16.3503 ? 205 A 1 +ATOM 1612 C CG . HIS A . . ? 34.0870018 -14.5889997 89.7109985 1 19.1565 ? 205 A 1 +ATOM 1613 N ND1 . HIS A . . ? 33.8409996 -15.9610004 89.6210022 1 25.8841 ? 205 A 1 +ATOM 1614 C CE1 . HIS A . . ? 32.637001 -16.0720005 89.0070038 1 21.078 ? 205 A 1 +ATOM 1615 N NE2 . HIS A . . ? 32.1459999 -14.8830004 88.7080002 1 25.7144 ? 205 A 1 +ATOM 1616 C CD2 . HIS A . . ? 33.0929985 -13.9300003 89.1060028 1 17.125 ? 205 A 1 +ATOM 1617 C C . HIS A . . ? 37.6360016 -13.0939999 89.7129974 1 15.7361 ? 205 A 1 +ATOM 1618 O O . HIS A . . ? 37.5950012 -11.8730001 89.8730011 1 15.8218 ? 205 A 1 +ATOM 1619 N N . VAL A . . ? 38.7130013 -13.8190002 90.0029984 1 13.6969 ? 206 A 1 +ATOM 1620 C CA . VAL A . . ? 39.9900017 -13.1569996 90.2549973 1 15.3533 ? 206 A 1 +ATOM 1621 C CB . VAL A . . ? 40.9970016 -14.1440001 90.9100037 1 14.7277 ? 206 A 1 +ATOM 1622 C CG1 . VAL A . . ? 42.3219986 -13.4460001 91.0970001 1 17.7786 ? 206 A 1 +ATOM 1623 C CG2 . VAL A . . ? 40.480999 -14.6850004 92.2450027 1 17.5087 ? 206 A 1 +ATOM 1624 C C . VAL A . . ? 40.5470009 -12.5229998 88.9629974 1 14.5035 ? 206 A 1 +ATOM 1625 O O . VAL A . . ? 40.9990005 -11.3739996 88.9869995 1 14.7241 ? 206 A 1 +ATOM 1626 N N . THR A . . ? 40.4659996 -13.2449999 87.8410034 1 14.0131 ? 207 A 1 +ATOM 1627 C CA . THR A . . ? 40.9339981 -12.6879997 86.5699997 1 14.4319 ? 207 A 1 +ATOM 1628 C CB . THR A . . ? 40.7360001 -13.6789999 85.4670029 1 14.3193 ? 207 A 1 +ATOM 1629 O OG1 . THR A . . ? 41.480999 -14.8710003 85.8320007 1 17.2448 ? 207 A 1 +ATOM 1630 C CG2 . THR A . . ? 41.2169991 -13.1409998 84.1449966 1 16.7386 ? 207 A 1 +ATOM 1631 C C . THR A . . ? 40.1959991 -11.375 86.276001 1 13.8472 ? 207 A 1 +ATOM 1632 O O . THR A . . ? 40.7770004 -10.3590002 85.8909988 1 12.1267 ? 207 A 1 +ATOM 1633 N N . LYS A . . ? 38.8699989 -11.4090004 86.4710007 1 15.26 ? 208 A 1 +ATOM 1634 C CA . LYS A . . ? 38.0320015 -10.2419996 86.2129974 1 14.121 ? 208 A 1 +ATOM 1635 C CB . LYS A . . ? 36.5320015 -10.6400003 86.3880005 1 15.5578 ? 208 A 1 +ATOM 1636 C CG . LYS A . . ? 35.5209999 -9.5880003 85.9970016 1 17.0569 ? 208 A 1 +ATOM 1637 C CD . LYS A . . ? 34.0660019 -10.1700001 86.2549973 1 21.0361 ? 208 A 1 +ATOM 1638 C CE . LYS A . . ? 33.0740013 -9.18299961 86.3539963 1 24.9462 ? 208 A 1 +ATOM 1639 N NZ . LYS A . . ? 31.7329998 -9.81299973 86.5250015 1 21.8423 ? 208 A 1 +ATOM 1640 C C . LYS A . . ? 38.4319992 -9.05500031 87.0619965 1 12.0576 ? 208 A 1 +ATOM 1641 O O . LYS A . . ? 38.4949989 -7.92700005 86.572998 1 13.0824 ? 208 A 1 +ATOM 1642 N N . TYR A . . ? 38.7070007 -9.31799984 88.3440018 1 12.0537 ? 209 A 1 +ATOM 1643 C CA . TYR A . . ? 39.2150002 -8.30200005 89.2549973 1 12.6813 ? 209 A 1 +ATOM 1644 C CB . TYR A . . ? 39.2560005 -8.93200016 90.6409988 1 13.3386 ? 209 A 1 +ATOM 1645 C CG . TYR A . . ? 39.8180008 -8.02200031 91.6660004 1 14.0473 ? 209 A 1 +ATOM 1646 C CD1 . TYR A . . ? 41.1619987 -8.04599953 91.9599991 1 15.9657 ? 209 A 1 +ATOM 1647 C CD2 . TYR A . . ? 38.987999 -7.19000006 92.4120026 1 18.4805 ? 209 A 1 +ATOM 1648 C CE1 . TYR A . . ? 41.6910019 -7.22900009 92.9349976 1 21.3623 ? 209 A 1 +ATOM 1649 C CE2 . TYR A . . ? 39.5219994 -6.30800009 93.3610001 1 19.4559 ? 209 A 1 +ATOM 1650 C CZ . TYR A . . ? 40.8790016 -6.35699987 93.6210022 1 23.4575 ? 209 A 1 +ATOM 1651 O OH . TYR A . . ? 41.4790001 -5.5619998 94.5680008 1 28.0982 ? 209 A 1 +ATOM 1652 C C . TYR A . . ? 40.5660019 -7.73500013 88.8209991 1 12.6585 ? 209 A 1 +ATOM 1653 O O . TYR A . . ? 40.7439995 -6.49900007 88.7900009 1 13.4053 ? 209 A 1 +ATOM 1654 N N . ILE A . . ? 41.5040016 -8.6239996 88.4680023 1 13.1622 ? 210 A 1 +ATOM 1655 C CA . ILE A . . ? 42.8289986 -8.19699955 88.0559998 1 13.315 ? 210 A 1 +ATOM 1656 C CB . ILE A . . ? 43.7490005 -9.37800026 87.723999 1 16.1403 ? 210 A 1 +ATOM 1657 C CG1 . ILE A . . ? 44.1189995 -10.2379999 88.9680023 1 14.9749 ? 210 A 1 +ATOM 1658 C CG2 . ILE A . . ? 45.0099983 -8.89400005 87.0479965 1 16.7139 ? 210 A 1 +ATOM 1659 C CD1 . ILE A . . ? 44.5760002 -11.5369997 88.6050034 1 16.1846 ? 210 A 1 +ATOM 1660 C C . ILE A . . ? 42.7200012 -7.23099995 86.8789978 1 13.1306 ? 210 A 1 +ATOM 1661 O O . ILE A . . ? 43.3019981 -6.13899994 86.9120026 1 14.1194 ? 210 A 1 +ATOM 1662 N N . VAL A . . ? 41.9659996 -7.61100006 85.836998 1 13.8492 ? 211 A 1 +ATOM 1663 C CA . VAL A . . ? 41.9799995 -6.83199978 84.6149979 1 14.2304 ? 211 A 1 +ATOM 1664 C CB . VAL A . . ? 41.3160019 -7.55299997 83.4420013 1 14.6669 ? 211 A 1 +ATOM 1665 C CG1 . VAL A . . ? 41.4029999 -6.66900015 82.237999 1 16.2661 ? 211 A 1 +ATOM 1666 C CG2 . VAL A . . ? 41.9910011 -8.90499973 83.1750031 1 18.7567 ? 211 A 1 +ATOM 1667 C C . VAL A . . ? 41.2989998 -5.48500013 84.8899994 1 15.8991 ? 211 A 1 +ATOM 1668 O O . VAL A . . ? 41.8040009 -4.44099998 84.5059967 1 17.2957 ? 211 A 1 +ATOM 1669 N N . THR A . . ? 40.1389999 -5.51999998 85.560997 1 13.7527 ? 212 A 1 +ATOM 1670 C CA . THR A . . ? 39.3709984 -4.3130002 85.7210007 1 12.5164 ? 212 A 1 +ATOM 1671 C CB . THR A . . ? 37.9140015 -4.56500006 86.1449966 1 14.6896 ? 212 A 1 +ATOM 1672 O OG1 . THR A . . ? 37.8660011 -5.37599993 87.3529968 1 13.8304 ? 212 A 1 +ATOM 1673 C CG2 . THR A . . ? 37.0849991 -5.20499992 85.0400009 1 14.4628 ? 212 A 1 +ATOM 1674 C C . THR A . . ? 40.0239983 -3.3499999 86.7170029 1 14.2472 ? 212 A 1 +ATOM 1675 O O . THR A . . ? 40.0149994 -2.13700008 86.4599991 1 16.309 ? 212 A 1 +ATOM 1676 N N . VAL A . . ? 40.5649986 -3.86400008 87.8320007 1 15.1963 ? 213 A 1 +ATOM 1677 C CA . VAL A . . ? 41.0699997 -2.99600005 88.8949966 1 18.3672 ? 213 A 1 +ATOM 1678 C CB . VAL A . . ? 40.7599983 -3.57599998 90.2959976 1 19.4745 ? 213 A 1 +ATOM 1679 C CG1 . VAL A . . ? 41.3120003 -2.61899996 91.3820038 1 20.4433 ? 213 A 1 +ATOM 1680 C CG2 . VAL A . . ? 39.2610016 -3.77800012 90.4749985 1 23.056 ? 213 A 1 +ATOM 1681 C C . VAL A . . ? 42.5559998 -2.67199993 88.7300034 1 16.4303 ? 213 A 1 +ATOM 1682 O O . VAL A . . ? 42.9580002 -1.49699998 88.8560028 1 18.924 ? 213 A 1 +ATOM 1683 N N . ILE A . . ? 43.3390007 -3.66599989 88.3150024 1 15.4818 ? 214 A 1 +ATOM 1684 C CA . ILE A . . ? 44.7869987 -3.54200006 88.262001 1 16.2193 ? 214 A 1 +ATOM 1685 C CB . ILE A . . ? 45.4269981 -4.64799976 89.1470032 1 18.5668 ? 214 A 1 +ATOM 1686 C CG1 . ILE A . . ? 44.730999 -4.8119998 90.5179977 1 24.4605 ? 214 A 1 +ATOM 1687 C CG2 . ILE A . . ? 46.9099998 -4.40399981 89.3830032 1 21.9342 ? 214 A 1 +ATOM 1688 C CD1 . ILE A . . ? 45.1380005 -6.12400007 91.1760025 1 30.7135 ? 214 A 1 +ATOM 1689 C C . ILE A . . ? 45.3639984 -3.602 86.8539963 1 16.5356 ? 214 A 1 +ATOM 1690 O O . ILE A . . ? 46.5449982 -3.40400004 86.6650009 1 19.6217 ? 214 A 1 +ATOM 1691 N N . GLY A . . ? 44.5369987 -3.85599995 85.8290024 1 14.9007 ? 215 A 1 +ATOM 1692 C CA . GLY A . . ? 45.1069984 -4.11199999 84.5210037 1 14.804 ? 215 A 1 +ATOM 1693 C C . GLY A . . ? 45.9980011 -3.06500006 83.8960037 1 14.8857 ? 215 A 1 +ATOM 1694 O O . GLY A . . ? 46.8969994 -3.40100002 83.1139984 1 15.9774 ? 215 A 1 +ATOM 1695 N N . HIS A . . ? 45.723999 -1.78600001 84.1729965 1 15.4913 ? 216 A 1 +ATOM 1696 C CA . HIS A . . ? 46.5139999 -0.739000022 83.5899963 1 18.3924 ? 216 A 1 +ATOM 1697 C CB . HIS A . . ? 45.9459991 0.628000021 83.9919968 1 21.158 ? 216 A 1 +ATOM 1698 C CG . HIS A . . ? 46.5750008 1.76400006 83.2689972 1 23.246 ? 216 A 1 +ATOM 1699 N ND1 . HIS A . . ? 46.612999 1.81299996 81.8939972 1 26.2625 ? 216 A 1 +ATOM 1700 C CE1 . HIS A . . ? 47.2599983 2.94000006 81.5889969 1 35.4364 ? 216 A 1 +ATOM 1701 N NE2 . HIS A . . ? 47.6689987 3.56599998 82.6959991 1 29.4498 ? 216 A 1 +ATOM 1702 C CD2 . HIS A . . ? 47.2789993 2.82299995 83.7699966 1 31.4503 ? 216 A 1 +ATOM 1703 C C . HIS A . . ? 47.9510002 -0.878000021 84.0999985 1 22.1859 ? 216 A 1 +ATOM 1704 O O . HIS A . . ? 48.887001 -0.407999992 83.4680023 1 20.3723 ? 216 A 1 +ATOM 1705 N N . TYR A . . ? 48.0699997 -1.44099998 85.3050003 1 17.6304 ? 217 A 1 +ATOM 1706 C CA . TYR A . . ? 49.3330002 -1.53100002 86.0220032 1 20.5328 ? 217 A 1 +ATOM 1707 C CB . TYR A . . ? 49.0909996 -1.01600003 87.4700012 1 20.7096 ? 217 A 1 +ATOM 1708 C CG . TYR A . . ? 48.5569992 0.391000003 87.5299988 1 23.8204 ? 217 A 1 +ATOM 1709 C CD1 . TYR A . . ? 49.3310013 1.46099997 87.1149979 1 24.9801 ? 217 A 1 +ATOM 1710 C CD2 . TYR A . . ? 47.25 0.639999986 87.9179993 1 28.0016 ? 217 A 1 +ATOM 1711 C CE1 . TYR A . . ? 48.8450012 2.77200007 87.163002 1 32.8075 ? 217 A 1 +ATOM 1712 C CE2 . TYR A . . ? 46.7480011 1.94200003 87.9710007 1 30.9392 ? 217 A 1 +ATOM 1713 C CZ . TYR A . . ? 47.5460014 2.99900007 87.572998 1 31.7176 ? 217 A 1 +ATOM 1714 O OH . TYR A . . ? 47.0690002 4.28599977 87.5820007 1 35.7227 ? 217 A 1 +ATOM 1715 C C . TYR A . . ? 49.8520012 -2.97199988 86.0559998 1 22.8854 ? 217 A 1 +ATOM 1716 O O . TYR A . . ? 50.5890007 -3.37400007 86.9779968 1 21.2571 ? 217 A 1 +ATOM 1717 N N . LYS A . . ? 49.4720001 -3.76399994 85.0419998 1 21.9127 ? 218 A 1 +ATOM 1718 C CA . LYS A . . ? 49.7610016 -5.18499994 85.0970001 1 21.6756 ? 218 A 1 +ATOM 1719 C CB . LYS A . . ? 49.0480003 -5.97100019 83.9680023 1 19.8646 ? 218 A 1 +ATOM 1720 C CG . LYS A . . ? 49.5509987 -5.75 82.5680008 1 20.4683 ? 218 A 1 +ATOM 1721 C CD . LYS A . . ? 48.5929985 -6.44099998 81.5770035 1 19.5791 ? 218 A 1 +ATOM 1722 C CE . LYS A . . ? 49.1080017 -6.32600021 80.1790009 1 24.5777 ? 218 A 1 +ATOM 1723 N NZ . LYS A . . ? 49.4529991 -4.96000004 79.7900009 1 28.7163 ? 218 A 1 +ATOM 1724 C C . LYS A . . ? 51.276001 -5.45900011 85.1500015 1 25.1668 ? 218 A 1 +ATOM 1725 O O . LYS A . . ? 51.7070007 -6.45900011 85.7229996 1 24.7199 ? 218 A 1 +ATOM 1726 N N . ASN A . . ? 52.1329994 -4.57499981 84.6429977 1 25.5845 ? 219 A 1 +ATOM 1727 C CA A ASN A . . ? 53.5709991 -4.66099977 84.8499985 0.5 24.6015 ? 219 A 1 +ATOM 1728 C CA B ASN A . . ? 53.5470009 -4.83400011 84.8679962 0.5 26.8076 ? 219 A 1 +ATOM 1729 C C A ASN A . . ? 53.9620018 -4.63600016 86.322998 0.5 22.7975 ? 219 A 1 +ATOM 1730 C C B ASN A . . ? 54.0239983 -4.56899977 86.3030014 0.5 24.1217 ? 219 A 1 +ATOM 1731 O O A ASN A . . ? 54.9039993 -5.30499983 86.7409973 0.5 27.1709 ? 219 A 1 +ATOM 1732 O O B ASN A . . ? 55.0730019 -5.06699991 86.7089996 0.5 27.8893 ? 219 A 1 +ATOM 1733 C CB A ASN A . . ? 54.3209991 -3.54500008 84.0739975 0.5 29.0609 ? 219 A 1 +ATOM 1734 C CB B ASN A . . ? 54.3800011 -4.15399981 83.7870026 0.5 34.1901 ? 219 A 1 +ATOM 1735 C CG A ASN A . . ? 54.0849991 -2.12700009 84.5559998 0.5 31.7723 ? 219 A 1 +ATOM 1736 C CG B ASN A . . ? 54.0480003 -4.65199995 82.3730011 0.5 37.0721 ? 219 A 1 +ATOM 1737 O OD1 A ASN A . . ? 52.9650002 -1.62 84.5329971 0.5 25.5426 ? 219 A 1 +ATOM 1738 O OD1 B ASN A . . ? 53.6269989 -5.82000017 82.0910034 0.5 34.2762 ? 219 A 1 +ATOM 1739 N ND2 A ASN A . . ? 55.1739998 -1.43499994 84.9720001 0.5 33.0365 ? 219 A 1 +ATOM 1740 N ND2 B ASN A . . ? 54.1969986 -3.75399995 81.427002 0.5 39.9248 ? 219 A 1 +ATOM 1741 N N . TYR A . . ? 53.2610016 -3.84100008 87.1269989 1 23.9455 ? 220 A 1 +ATOM 1742 C CA . TYR A . . ? 53.5660019 -3.74600005 88.5490036 1 24.3592 ? 220 A 1 +ATOM 1743 C CB . TYR A . . ? 52.9239998 -2.5250001 89.2229996 1 24.8747 ? 220 A 1 +ATOM 1744 C CG . TYR A . . ? 53.6069984 -1.26400006 88.7639999 1 26.1813 ? 220 A 1 +ATOM 1745 C CD1 . TYR A . . ? 54.7729988 -0.822000027 89.3720016 1 31.5925 ? 220 A 1 +ATOM 1746 C CD2 . TYR A . . ? 53.1069984 -0.52700001 87.7060013 1 28.8148 ? 220 A 1 +ATOM 1747 C CE1 . TYR A . . ? 55.4160004 0.335999995 88.9469986 1 39.7334 ? 220 A 1 +ATOM 1748 C CE2 . TYR A . . ? 53.757 0.616999984 87.2519989 1 33.1611 ? 220 A 1 +ATOM 1749 C CZ . TYR A . . ? 54.8979988 1.05900002 87.8860016 1 41.3551 ? 220 A 1 +ATOM 1750 O OH . TYR A . . ? 55.5180016 2.21600008 87.4420013 1 41.1576 ? 220 A 1 +ATOM 1751 C C . TYR A . . ? 53.1380005 -5.01200008 89.3030014 1 27.3573 ? 220 A 1 +ATOM 1752 O O . TYR A . . ? 53.6080017 -5.24499989 90.413002 1 24.0638 ? 220 A 1 +ATOM 1753 N N . ILE A . . ? 52.2109985 -5.80700016 88.7519989 1 21.5474 ? 221 A 1 +ATOM 1754 C CA . ILE A . . ? 51.9529991 -7.1420002 89.310997 1 21.8436 ? 221 A 1 +ATOM 1755 C CB . ILE A . . ? 50.8009987 -7.84600019 88.5810013 1 21.7849 ? 221 A 1 +ATOM 1756 C CG1 . ILE A . . ? 49.5919991 -7.03800011 88.7910004 1 23.6213 ? 221 A 1 +ATOM 1757 C CG2 . ILE A . . ? 50.6889992 -9.34300041 89.0350037 1 24.3257 ? 221 A 1 +ATOM 1758 C CD1 . ILE A . . ? 48.3160019 -7.57499981 87.9860001 1 24.9731 ? 221 A 1 +ATOM 1759 C C . ILE A . . ? 53.1870003 -8.03499985 89.2860031 1 22.2903 ? 221 A 1 +ATOM 1760 O O . ILE A . . ? 53.5540009 -8.70300007 90.2630005 1 24.4305 ? 221 A 1 +ATOM 1761 N N . LEU A . . ? 53.8409996 -8.05900002 88.125 1 25.3275 ? 222 A 1 +ATOM 1762 C CA . LEU A . . ? 55.0419998 -8.83600044 87.9509964 1 23.8737 ? 222 A 1 +ATOM 1763 C CB . LEU A . . ? 55.5379982 -8.72999954 86.4720001 1 31.9063 ? 222 A 1 +ATOM 1764 C CG . LEU A . . ? 54.4449997 -9.08399963 85.3769989 1 31.7578 ? 222 A 1 +ATOM 1765 C CD1 . LEU A . . ? 55.0050011 -8.97000027 83.9520035 1 40.4483 ? 222 A 1 +ATOM 1766 C CD2 . LEU A . . ? 53.9290009 -10.4870005 85.6399994 1 38.3107 ? 222 A 1 +ATOM 1767 C C . LEU A . . ? 56.1749992 -8.37199974 88.8899994 1 28.7423 ? 222 A 1 +ATOM 1768 O O . LEU A . . ? 56.8499985 -9.19200039 89.5029984 1 25.4176 ? 222 A 1 +ATOM 1769 N N . GLU A . . ? 56.3619995 -7.04899979 89.0319977 1 28.5036 ? 223 A 1 +ATOM 1770 C CA . GLU A . . ? 57.3849983 -6.49800014 89.9219971 1 32.3402 ? 223 A 1 +ATOM 1771 C CB . GLU A . . ? 57.5600014 -4.94999981 89.7030029 1 41.6973 ? 223 A 1 +ATOM 1772 C CG . GLU A . . ? 58.1769981 -4.20699978 90.9029999 1 64.9986 ? 223 A 1 +ATOM 1773 C CD . GLU A . . ? 57.7000008 -2.76799989 91.151001 1 89.4365 ? 223 A 1 +ATOM 1774 O OE1 . GLU A . . ? 57.9990005 -1.91799998 90.2740021 1 64.5186 ? 223 A 1 +ATOM 1775 O OE2 . GLU A . . ? 57.0439987 -2.48600006 92.2009964 1 54.2656 ? 223 A 1 +ATOM 1776 C C . GLU A . . ? 57.0219994 -6.84700012 91.3730011 1 28.3393 ? 223 A 1 +ATOM 1777 O O . GLU A . . ? 57.8860016 -7.24599981 92.1549988 1 25.9687 ? 223 A 1 +ATOM 1778 N N . GLY A . . ? 55.7389984 -6.6960001 91.7330017 1 23.2782 ? 224 A 1 +ATOM 1779 C CA . GLY A . . ? 55.2299995 -7 93.0599976 1 28.0803 ? 224 A 1 +ATOM 1780 C C . GLY A . . ? 55.3909988 -8.47299957 93.4639969 1 22.8858 ? 224 A 1 +ATOM 1781 O O . GLY A . . ? 55.8209991 -8.77999973 94.5920029 1 23.7241 ? 224 A 1 +ATOM 1782 N N . ALA A . . ? 55.0639992 -9.36499977 92.5410004 1 21.9021 ? 225 A 1 +ATOM 1783 C CA . ALA A . . ? 55.1899986 -10.7869997 92.8030014 1 26.7326 ? 225 A 1 +ATOM 1784 C CB . ALA A . . ? 54.6730003 -11.6009998 91.6600037 1 26.5549 ? 225 A 1 +ATOM 1785 C C . ALA A . . ? 56.6469994 -11.1370001 93.0979996 1 27.1907 ? 225 A 1 +ATOM 1786 O O . ALA A . . ? 56.9280014 -11.9119997 93.9909973 1 33.2082 ? 225 A 1 +ATOM 1787 N N . GLU A . . ? 57.5870018 -10.5369997 92.3539963 1 30.461 ? 226 A 1 +ATOM 1788 C CA . GLU A . . ? 59.0050011 -10.7919998 92.5469971 1 35.7254 ? 226 A 1 +ATOM 1789 C CB . GLU A . . ? 59.7659988 -10.1000004 91.4039993 1 38.3126 ? 226 A 1 +ATOM 1790 C CG . GLU A . . ? 61.2669983 -10.0719995 91.5309982 1 51.0204 ? 226 A 1 +ATOM 1791 C CD . GLU A . . ? 61.9500008 -9.86400032 90.1880035 1 58.2989 ? 226 A 1 +ATOM 1792 O OE1 . GLU A . . ? 61.3740005 -10.3149996 89.1689987 1 62.5505 ? 226 A 1 +ATOM 1793 O OE2 . GLU A . . ? 63.0670013 -9.29399967 90.1529999 1 60.317 ? 226 A 1 +ATOM 1794 C C . GLU A . . ? 59.4869995 -10.3120003 93.9079971 1 33.8877 ? 226 A 1 +ATOM 1795 O O . GLU A . . ? 60.3149986 -10.9280005 94.5780029 1 32.3103 ? 226 A 1 +ATOM 1796 N N . LYS A . . ? 58.9669991 -9.16300011 94.3119965 1 29.0619 ? 227 A 1 +ATOM 1797 C CA . LYS A . . ? 59.3330002 -8.5909996 95.5759964 1 29.4017 ? 227 A 1 +ATOM 1798 C CB . LYS A . . ? 58.8139992 -7.17600012 95.6589966 1 32.285 ? 227 A 1 +ATOM 1799 C CG . LYS A . . ? 59.4020004 -6.36800003 96.7009964 1 40.4271 ? 227 A 1 +ATOM 1800 C CD . LYS A . . ? 58.9119987 -4.95200014 96.5680008 1 37.8102 ? 227 A 1 +ATOM 1801 C CE . LYS A . . ? 59.7579994 -4.0619998 97.3710022 1 37.401 ? 227 A 1 +ATOM 1802 N NZ . LYS A . . ? 59.2280006 -2.71000004 97.447998 1 39.9823 ? 227 A 1 +ATOM 1803 C C . LYS A . . ? 58.7970009 -9.49100018 96.6809998 1 25.9844 ? 227 A 1 +ATOM 1804 O O . LYS A . . ? 59.5200005 -9.73700047 97.6449966 1 32.6835 ? 227 A 1 +ATOM 1805 N N . LEU A . . ? 57.5730019 -10.0010004 96.5469971 1 24.1168 ? 228 A 1 +ATOM 1806 C CA . LEU A . . ? 56.9770012 -10.7370005 97.6490021 1 26.4365 ? 228 A 1 +ATOM 1807 C CB . LEU A . . ? 55.5110016 -10.8730001 97.4720001 1 25.1295 ? 228 A 1 +ATOM 1808 C CG . LEU A . . ? 54.6800003 -9.53800011 97.5459976 1 29.728 ? 228 A 1 +ATOM 1809 C CD1 . LEU A . . ? 53.2599983 -9.84799957 97.2939987 1 34.532 ? 228 A 1 +ATOM 1810 C CD2 . LEU A . . ? 54.9309998 -8.81299973 98.848999 1 33.6097 ? 228 A 1 +ATOM 1811 C C . LEU A . . ? 57.5839996 -12.1440001 97.7669983 1 32.7487 ? 228 A 1 +ATOM 1812 O O . LEU A . . ? 57.5639992 -12.724 98.8509979 1 31.8432 ? 228 A 1 +ATOM 1813 N N . SER A . . ? 58.1580009 -12.6129999 96.651001 1 33.511 ? 229 A 1 +ATOM 1814 C CA . SER A . . ? 58.7610016 -13.934 96.5139999 1 34.6072 ? 229 A 1 +ATOM 1815 C CB . SER A . . ? 59.2579994 -14.151 95.086998 1 35.6348 ? 229 A 1 +ATOM 1816 O OG . SER A . . ? 60.5769997 -13.6420002 94.8759995 1 34.712 ? 229 A 1 +ATOM 1817 C C . SER A . . ? 59.8969994 -14.1809998 97.4889984 1 35.1607 ? 229 A 1 +ATOM 1818 O O . SER A . . ? 60.1069984 -15.3330002 97.8789978 1 40.5197 ? 229 A 1 +ATOM 1819 N N . SER A . . ? 60.6230011 -13.1040001 97.8570023 1 33.3022 ? 230 A 1 +ATOM 1820 C CA A SER A . . ? 61.7099991 -13.1829996 98.8099976 0.5 37.9996 ? 230 A 1 +ATOM 1821 C CA B SER A . . ? 61.7029991 -13.1499996 98.8160019 0.5 39.8856 ? 230 A 1 +ATOM 1822 C C . SER A . . ? 61.2420006 -13.4610004 100.239998 1 34.4091 ? 230 A 1 +ATOM 1823 O O . SER A . . ? 62.0419998 -13.8830004 101.056 1 42.5633 ? 230 A 1 +ATOM 1824 C CB A SER A . . ? 62.5449982 -11.8950005 98.7819977 0.5 37.7643 ? 230 A 1 +ATOM 1825 C CB B SER A . . ? 62.4199982 -11.8050003 98.7910004 0.5 42.1277 ? 230 A 1 +ATOM 1826 O OG A SER A . . ? 63.2410011 -11.75 97.5550003 0.5 36.7889 ? 230 A 1 +ATOM 1827 O OG B SER A . . ? 61.4370003 -10.7860003 98.814003 0.5 43.3063 ? 230 A 1 +ATOM 1828 N N . LEU A . . ? 59.9599991 -13.2290001 100.518997 1 29.3063 ? 231 A 1 +ATOM 1829 C CA . LEU A . . ? 59.3769989 -13.4329996 101.849998 1 31.1257 ? 231 A 1 +ATOM 1830 C CB . LEU A . . ? 58.1090012 -12.5979996 102.083 1 31.0753 ? 231 A 1 +ATOM 1831 C CG . LEU A . . ? 58.2389984 -11.0790005 102.049004 1 34.5135 ? 231 A 1 +ATOM 1832 C CD1 . LEU A . . ? 56.8359985 -10.3830004 102.039001 1 36.3727 ? 231 A 1 +ATOM 1833 C CD2 . LEU A . . ? 59.1069984 -10.6260004 103.179001 1 38.6139 ? 231 A 1 +ATOM 1834 C C . LEU A . . ? 58.9410019 -14.8959999 101.980003 1 31.0177 ? 231 A 1 +ATOM 1835 O O . LEU A . . ? 58.5050011 -15.4960003 101.025002 1 28.9834 ? 231 A 1 +ATOM 1836 N N . LYS A . . ? 59.0589981 -15.4770002 103.169998 1 28.1817 ? 232 A 1 +ATOM 1837 C CA . LYS A . . ? 58.4090004 -16.7520008 103.405998 1 27.9983 ? 232 A 1 +ATOM 1838 C CB . LYS A . . ? 58.9910011 -17.2679996 104.738998 1 31.3298 ? 232 A 1 +ATOM 1839 C CG . LYS A . . ? 58.2140007 -18.3840008 105.387001 1 35.2085 ? 232 A 1 +ATOM 1840 C CD . LYS A . . ? 58.3409996 -19.6030006 104.695999 1 33.3642 ? 232 A 1 +ATOM 1841 C CE . LYS A . . ? 58.0769997 -20.7859993 105.586998 1 34.1653 ? 232 A 1 +ATOM 1842 N NZ . LYS A . . ? 58.1020012 -22.0410004 104.787003 1 32.2025 ? 232 A 1 +ATOM 1843 C C . LYS A . . ? 56.9039993 -16.5400009 103.513 1 27.9551 ? 232 A 1 +ATOM 1844 O O . LYS A . . ? 56.4690018 -15.8719997 104.43 1 29.1785 ? 232 A 1 +ATOM 1845 N N . ILE A . . ? 56.0999985 -17.1130009 102.621002 1 24.3468 ? 233 A 1 +ATOM 1846 C CA . ILE A . . ? 54.6739998 -16.8360004 102.617996 1 24.4833 ? 233 A 1 +ATOM 1847 C CB . ILE A . . ? 54.1669998 -16.3279991 101.278 1 31.2242 ? 233 A 1 +ATOM 1848 C CG1 . ILE A . . ? 54.875 -15.0050001 100.883003 1 34.696 ? 233 A 1 +ATOM 1849 C CG2 . ILE A . . ? 52.6669998 -16.1569996 101.359001 1 29.4285 ? 233 A 1 +ATOM 1850 C CD1 . ILE A . . ? 54.5559998 -14.5019999 99.4830017 1 41.8701 ? 233 A 1 +ATOM 1851 C C . ILE A . . ? 53.9259987 -18.1030006 102.986 1 27.3794 ? 233 A 1 +ATOM 1852 O O . ILE A . . ? 53.9410019 -19.0569992 102.222 1 29.7629 ? 233 A 1 +ATOM 1853 N N . LYS A . . ? 53.3320007 -18.1060009 104.169998 1 22.2051 ? 234 A 1 +ATOM 1854 C CA . LYS A . . ? 52.5610008 -19.2329998 104.647003 1 24.3473 ? 234 A 1 +ATOM 1855 C CB . LYS A . . ? 52.7989998 -19.4430008 106.124001 1 23.156 ? 234 A 1 +ATOM 1856 C CG . LYS A . . ? 54.2109985 -19.8010006 106.518997 1 26.6058 ? 234 A 1 +ATOM 1857 C CD . LYS A . . ? 54.2099991 -19.9640007 108.064003 1 32.6 ? 234 A 1 +ATOM 1858 C CE . LYS A . . ? 55.4189987 -20.507 108.630997 1 42.4889 ? 234 A 1 +ATOM 1859 N NZ . LYS A . . ? 55.1910019 -20.7609997 110.077003 1 48.0344 ? 234 A 1 +ATOM 1860 C C . LYS A . . ? 51.0719986 -19.0410004 104.352997 1 23.2752 ? 234 A 1 +ATOM 1861 O O . LYS A . . ? 50.368 -20.0300007 104.209999 1 23.577 ? 234 A 1 +ATOM 1862 N N . ALA A . . ? 50.625 -17.7740002 104.238998 1 20.8776 ? 235 A 1 +ATOM 1863 C CA . ALA A . . ? 49.2220001 -17.4720001 103.986 1 20.9791 ? 235 A 1 +ATOM 1864 C CB . ALA A . . ? 48.3919983 -17.5879993 105.260002 1 23.1401 ? 235 A 1 +ATOM 1865 C C . ALA A . . ? 49.105999 -16.0709991 103.429001 1 20.9997 ? 235 A 1 +ATOM 1866 O O . ALA A . . ? 49.9109993 -15.2030001 103.787003 1 21.0788 ? 235 A 1 +ATOM 1867 N N . LEU A . . ? 48.0820007 -15.8979998 102.594002 1 18.7635 ? 236 A 1 +ATOM 1868 C CA . LEU A . . ? 47.7929993 -14.6210003 101.994003 1 18.8296 ? 236 A 1 +ATOM 1869 C CB . LEU A . . ? 48.0800018 -14.6800003 100.518997 1 19.6103 ? 236 A 1 +ATOM 1870 C CG . LEU A . . ? 48.0519981 -13.3199997 99.8759995 1 26.9135 ? 236 A 1 +ATOM 1871 C CD1 . LEU A . . ? 49.0159988 -13.257 98.651001 1 41.35 ? 236 A 1 +ATOM 1872 C CD2 . LEU A . . ? 46.6259995 -12.9759998 99.4800034 1 34.0217 ? 236 A 1 +ATOM 1873 C C . LEU A . . ? 46.3549995 -14.2550001 102.334 1 18.0845 ? 236 A 1 +ATOM 1874 O O . LEU A . . ? 45.4210014 -14.9870005 101.981003 1 20.1455 ? 236 A 1 +ATOM 1875 N N . LEU A . . ? 46.2109985 -13.1199999 103.028 1 17.6187 ? 237 A 1 +ATOM 1876 C CA . LEU A . . ? 44.9580002 -12.6239996 103.584999 1 16.4808 ? 237 A 1 +ATOM 1877 C CB . LEU A . . ? 45.1199989 -12.4239998 105.101997 1 18.7212 ? 237 A 1 +ATOM 1878 C CG . LEU A . . ? 44.9119987 -13.6499996 106.044998 1 21.9996 ? 237 A 1 +ATOM 1879 C CD1 . LEU A . . ? 45.6570015 -14.8780003 105.593002 1 25.596 ? 237 A 1 +ATOM 1880 C CD2 . LEU A . . ? 45.2599983 -13.2840004 107.459999 1 20.2596 ? 237 A 1 +ATOM 1881 C C . LEU A . . ? 44.6139984 -11.302 102.912003 1 17.0685 ? 237 A 1 +ATOM 1882 O O . LEU A . . ? 45.0209999 -10.2069998 103.344002 1 16.706 ? 237 A 1 +ATOM 1883 N N . PRO A . . ? 43.8540001 -11.3400002 101.794998 1 15.4617 ? 238 A 1 +ATOM 1884 C CA . PRO A . . ? 43.5489998 -10.1230001 101.052002 1 15.5154 ? 238 A 1 +ATOM 1885 C CB . PRO A . . ? 43.3149986 -10.6309996 99.6389999 1 17.0529 ? 238 A 1 +ATOM 1886 C CG . PRO A . . ? 42.6889992 -11.9540005 99.8170013 1 22.7414 ? 238 A 1 +ATOM 1887 C CD . PRO A . . ? 43.3310013 -12.5450001 101.144997 1 20.9797 ? 238 A 1 +ATOM 1888 C C . PRO A . . ? 42.3370018 -9.34899998 101.578003 1 14.3019 ? 238 A 1 +ATOM 1889 O O . PRO A . . ? 41.598999 -9.79699993 102.453003 1 16.5112 ? 238 A 1 +ATOM 1890 N N . GLY A . . ? 42.1160011 -8.1619997 100.986 1 15.0001 ? 239 A 1 +ATOM 1891 C CA . GLY A . . ? 41.0499992 -7.24599981 101.356003 1 13.8935 ? 239 A 1 +ATOM 1892 C C . GLY A . . ? 39.7060013 -7.56799984 100.691002 1 14.4475 ? 239 A 1 +ATOM 1893 O O . GLY A . . ? 38.6969986 -6.95300007 101.032997 1 15.5883 ? 239 A 1 +ATOM 1894 N N . HIS A . . ? 39.7579994 -8.41800022 99.6719971 1 14.6156 ? 240 A 1 +ATOM 1895 C CA . HIS A . . ? 38.5600014 -8.85499954 98.9430008 1 15.2988 ? 240 A 1 +ATOM 1896 C CB . HIS A . . ? 38.3740005 -8.13300037 97.6090012 1 14.3851 ? 240 A 1 +ATOM 1897 C CG . HIS A . . ? 38.401001 -6.63800001 97.6790009 1 13.7414 ? 240 A 1 +ATOM 1898 N ND1 . HIS A . . ? 37.3139992 -5.90299988 98.1880035 1 13.3422 ? 240 A 1 +ATOM 1899 C CE1 . HIS A . . ? 37.6829987 -4.61899996 98.0319977 1 15.2759 ? 240 A 1 +ATOM 1900 N NE2 . HIS A . . ? 38.8839989 -4.53100014 97.4290009 1 14.2445 ? 240 A 1 +ATOM 1901 C CD2 . HIS A . . ? 39.3310013 -5.80299997 97.2139969 1 15.9411 ? 240 A 1 +ATOM 1902 C C . HIS A . . ? 38.651001 -10.3549995 98.6500015 1 15.5864 ? 240 A 1 +ATOM 1903 O O . HIS A . . ? 39.7029991 -10.8459997 98.2440033 1 18.9802 ? 240 A 1 +ATOM 1904 N N . GLY A . . ? 37.5340004 -11.0559998 98.776001 1 15.2763 ? 241 A 1 +ATOM 1905 C CA . GLY A . . ? 37.4510002 -12.434 98.3209991 1 14.9552 ? 241 A 1 +ATOM 1906 C C . GLY A . . ? 38.0750008 -13.427 99.2979965 1 16.9749 ? 241 A 1 +ATOM 1907 O O . GLY A . . ? 38.0649986 -13.2320004 100.518997 1 16.9624 ? 241 A 1 +ATOM 1908 N N . LEU A . . ? 38.519001 -14.5539999 98.737999 1 17.065 ? 242 A 1 +ATOM 1909 C CA . LEU A . . ? 39.0079994 -15.7049999 99.4769974 1 18.7298 ? 242 A 1 +ATOM 1910 C CB . LEU A . . ? 39.1969986 -16.8309994 98.439003 1 21.016 ? 242 A 1 +ATOM 1911 C CG . LEU A . . ? 38.9020004 -18.2000008 98.8430023 1 27.8912 ? 242 A 1 +ATOM 1912 C CD1 . LEU A . . ? 37.4360008 -18.3829994 99.2320023 1 23.7626 ? 242 A 1 +ATOM 1913 C CD2 . LEU A . . ? 39.269001 -19.1889992 97.6910019 1 25.3402 ? 242 A 1 +ATOM 1914 C C . LEU A . . ? 40.3330002 -15.4359999 100.184998 1 18.5 ? 242 A 1 +ATOM 1915 O O . LEU A . . ? 41.2039986 -14.7440004 99.6480026 1 17.0877 ? 242 A 1 +ATOM 1916 N N . ILE A . . ? 40.4910011 -16.0620003 101.360001 1 17.9305 ? 243 A 1 +ATOM 1917 C CA . ILE A . . ? 41.75 -16.1590004 102.059998 1 19.5191 ? 243 A 1 +ATOM 1918 C CB . ILE A . . ? 41.4309998 -16.1569996 103.587997 1 21.4328 ? 243 A 1 +ATOM 1919 C CG1 . ILE A . . ? 40.8110008 -14.842 103.988998 1 26.011 ? 243 A 1 +ATOM 1920 C CG2 . ILE A . . ? 42.6380005 -16.5009995 104.362999 1 28.4586 ? 243 A 1 +ATOM 1921 C CD1 . ILE A . . ? 40.118 -14.9320002 105.336998 1 35.2308 ? 243 A 1 +ATOM 1922 C C . ILE A . . ? 42.4949989 -17.4190006 101.634003 1 18.7824 ? 243 A 1 +ATOM 1923 O O . ILE A . . ? 41.894001 -18.4650002 101.420998 1 20.1632 ? 243 A 1 +ATOM 1924 N N . TRP A . . ? 43.8110008 -17.3190002 101.487 1 17.2106 ? 244 A 1 +ATOM 1925 C CA . TRP A . . ? 44.6040001 -18.4190006 100.974998 1 18.3433 ? 244 A 1 +ATOM 1926 C CB . TRP A . . ? 45.3829994 -18.0219994 99.7369995 1 19.7357 ? 244 A 1 +ATOM 1927 C CG . TRP A . . ? 44.5060005 -17.6340008 98.5999985 1 20.4859 ? 244 A 1 +ATOM 1928 C CD1 . TRP A . . ? 43.7490005 -16.4950008 98.4720001 1 21.3702 ? 244 A 1 +ATOM 1929 N NE1 . TRP A . . ? 43.019001 -16.5419998 97.2910004 1 20.9567 ? 244 A 1 +ATOM 1930 C CE2 . TRP A . . ? 43.2630005 -17.7290001 96.6679993 1 19.5129 ? 244 A 1 +ATOM 1931 C CZ2 . TRP A . . ? 42.7480011 -18.25 95.4680023 1 20.1904 ? 244 A 1 +ATOM 1932 C CH2 . TRP A . . ? 43.1910019 -19.4680004 95.0820007 1 23.6466 ? 244 A 1 +ATOM 1933 C CZ3 . TRP A . . ? 44.118 -20.2000008 95.8389969 1 25.2694 ? 244 A 1 +ATOM 1934 C CE3 . TRP A . . ? 44.5919991 -19.7159996 97.0469971 1 22.1813 ? 244 A 1 +ATOM 1935 C CD2 . TRP A . . ? 44.1780014 -18.4580002 97.4769974 1 19.5318 ? 244 A 1 +ATOM 1936 C C . TRP A . . ? 45.5250015 -18.882 102.108002 1 22.7585 ? 244 A 1 +ATOM 1937 O O . TRP A . . ? 46.5859985 -18.3069992 102.330002 1 24.6734 ? 244 A 1 +ATOM 1938 N N . LYS A . . ? 45.0919991 -19.9190006 102.824997 1 22.3584 ? 245 A 1 +ATOM 1939 C CA . LYS A . . ? 45.9070015 -20.5039997 103.879997 1 25.4198 ? 245 A 1 +ATOM 1940 C CB . LYS A . . ? 45.0779991 -20.9780006 105.070999 1 28.5221 ? 245 A 1 +ATOM 1941 C CG . LYS A . . ? 44.4710007 -19.8889999 105.822998 1 36.6507 ? 245 A 1 +ATOM 1942 C CD . LYS A . . ? 44.151001 -20.2630005 107.264 1 43.5213 ? 245 A 1 +ATOM 1943 C CE . LYS A . . ? 42.8540001 -20.9220009 107.454002 1 49.2375 ? 245 A 1 +ATOM 1944 N NZ . LYS A . . ? 42.6780014 -21.2290001 108.903 1 48.3358 ? 245 A 1 +ATOM 1945 C C . LYS A . . ? 46.6910019 -21.7250004 103.417999 1 28.9017 ? 245 A 1 +ATOM 1946 O O . LYS A . . ? 47.7120018 -22.0680008 104.001999 1 35.1661 ? 245 A 1 +ATOM 1947 N N . LYS A . . ? 46.1790009 -22.4400005 102.424004 1 30.1228 ? 246 A 1 +ATOM 1948 C CA . LYS A . . ? 46.7999992 -23.6930008 102.029999 1 33.2106 ? 246 A 1 +ATOM 1949 C CB . LYS A . . ? 45.7179985 -24.6720009 101.596001 1 35.0413 ? 246 A 1 +ATOM 1950 C CG . LYS A . . ? 46.2080002 -25.9960003 100.959 1 46.046 ? 246 A 1 +ATOM 1951 C CD . LYS A . . ? 44.987999 -26.9699993 100.682999 1 54.1351 ? 246 A 1 +ATOM 1952 C CE . LYS A . . ? 43.9970016 -26.9360008 101.865997 1 69.3382 ? 246 A 1 +ATOM 1953 N NZ . LYS A . . ? 42.8520012 -27.8740005 101.710999 1 75.5651 ? 246 A 1 +ATOM 1954 C C . LYS A . . ? 47.8600006 -23.4379997 100.959999 1 39.258 ? 246 A 1 +ATOM 1955 O O . LYS A . . ? 49.0019989 -23.8579998 101.111 1 35.7506 ? 246 A 1 +ATOM 1956 N N . ASP A . . ? 47.4889984 -22.7129993 99.9020004 1 31.3664 ? 247 A 1 +ATOM 1957 C CA . ASP A . . ? 48.3279991 -22.6110001 98.7310028 1 29.2592 ? 247 A 1 +ATOM 1958 C CB . ASP A . . ? 47.7610016 -23.5690002 97.6839981 1 39.0103 ? 247 A 1 +ATOM 1959 C CG . ASP A . . ? 48.757 -23.8710003 96.6080017 1 47.1578 ? 247 A 1 +ATOM 1960 O OD1 . ASP A . . ? 49.8689995 -23.3029995 96.6520004 1 55.1568 ? 247 A 1 +ATOM 1961 O OD2 . ASP A . . ? 48.4350014 -24.6490002 95.7310028 1 48.7032 ? 247 A 1 +ATOM 1962 C C . ASP A . . ? 48.4029999 -21.1889992 98.185997 1 26.8168 ? 247 A 1 +ATOM 1963 O O . ASP A . . ? 47.9449997 -20.8880005 97.0910034 1 27.4483 ? 247 A 1 +ATOM 1964 N N . PRO A . . ? 48.9799995 -20.2360001 98.9290009 1 26.1519 ? 248 A 1 +ATOM 1965 C CA . PRO A . . ? 49.0470009 -18.8770008 98.427002 1 24.1748 ? 248 A 1 +ATOM 1966 C CB . PRO A . . ? 49.6850014 -18.1060009 99.5820007 1 23.6756 ? 248 A 1 +ATOM 1967 C CG . PRO A . . ? 50.269001 -19.1630001 100.467003 1 26.4843 ? 248 A 1 +ATOM 1968 C CD . PRO A . . ? 49.5239983 -20.3859997 100.287003 1 27.422 ? 248 A 1 +ATOM 1969 C C . PRO A . . ? 49.8549995 -18.7180004 97.1500015 1 25.6444 ? 248 A 1 +ATOM 1970 O O . PRO A . . ? 49.6500015 -17.7479992 96.4229965 1 25.3742 ? 248 A 1 +ATOM 1971 N N . GLN A . . ? 50.7680016 -19.6539993 96.8850021 1 23.6603 ? 249 A 1 +ATOM 1972 C CA . GLN A . . ? 51.5410004 -19.5459995 95.6709976 1 31.3157 ? 249 A 1 +ATOM 1973 C CB . GLN A . . ? 52.6669998 -20.5669994 95.6780014 1 38.283 ? 249 A 1 +ATOM 1974 C CG . GLN A . . ? 53.7579994 -20.1700001 94.7190018 1 50.1396 ? 249 A 1 +ATOM 1975 C CD . GLN A . . ? 54.4519997 -18.8990002 95.1480026 1 54.5721 ? 249 A 1 +ATOM 1976 O OE1 . GLN A . . ? 54.6119995 -18.6389999 96.3450012 1 65.7011 ? 249 A 1 +ATOM 1977 N NE2 . GLN A . . ? 54.8520012 -18.0879993 94.1719971 1 62.8061 ? 249 A 1 +ATOM 1978 C C . GLN A . . ? 50.6689987 -19.7660007 94.4459991 1 28.6174 ? 249 A 1 +ATOM 1979 O O . GLN A . . ? 50.9710007 -19.257 93.3669968 1 26.2409 ? 249 A 1 +ATOM 1980 N N . ARG A . . ? 49.6300011 -20.5990009 94.5889969 1 26.7758 ? 250 A 1 +ATOM 1981 C CA . ARG A . . ? 48.6730003 -20.7719994 93.512001 1 28.0959 ? 250 A 1 +ATOM 1982 C CB . ARG A . . ? 47.5810013 -21.7670002 93.9049988 1 28.2815 ? 250 A 1 +ATOM 1983 C CG . ARG A . . ? 46.6080017 -22.0869999 92.7610016 1 28.4936 ? 250 A 1 +ATOM 1984 C CD . ARG A . . ? 45.7140007 -23.2250004 93.1360016 1 32.9386 ? 250 A 1 +ATOM 1985 N NE . ARG A . . ? 44.8219986 -23.6580009 92.0709991 1 28.9764 ? 250 A 1 +ATOM 1986 C CZ . ARG A . . ? 43.8790016 -24.5760002 92.2429962 1 30.8068 ? 250 A 1 +ATOM 1987 N NH1 . ARG A . . ? 43.7770004 -25.2670002 93.3669968 1 36.2415 ? 250 A 1 +ATOM 1988 N NH2 . ARG A . . ? 42.9949989 -24.7840004 91.2750015 1 34.8103 ? 250 A 1 +ATOM 1989 C C . ARG A . . ? 48.0429993 -19.441 93.0960007 1 23.339 ? 250 A 1 +ATOM 1990 O O . ARG A . . ? 47.8670006 -19.1739998 91.8949966 1 21.9231 ? 250 A 1 +ATOM 1991 N N . LEU A . . ? 47.6800003 -18.6219997 94.0749969 1 21.6004 ? 251 A 1 +ATOM 1992 C CA . LEU A . . ? 47.0620003 -17.3260002 93.7969971 1 19.8939 ? 251 A 1 +ATOM 1993 C CB . LEU A . . ? 46.5029984 -16.7250004 95.0490036 1 20.4555 ? 251 A 1 +ATOM 1994 C CG . LEU A . . ? 46.0029984 -15.2939997 94.9069977 1 20.7468 ? 251 A 1 +ATOM 1995 C CD1 . LEU A . . ? 44.7169991 -15.2469997 94.1169968 1 22.347 ? 251 A 1 +ATOM 1996 C CD2 . LEU A . . ? 45.7900009 -14.7010002 96.1900024 1 26.9196 ? 251 A 1 +ATOM 1997 C C . LEU A . . ? 48.0919991 -16.4039993 93.1610031 1 22.4738 ? 251 A 1 +ATOM 1998 O O . LEU A . . ? 47.8129997 -15.7370005 92.1679993 1 19.8191 ? 251 A 1 +ATOM 1999 N N . LEU A . . ? 49.2919998 -16.3379993 93.7300034 1 19.3255 ? 252 A 1 +ATOM 2000 C CA . LEU A . . ? 50.3359985 -15.5170002 93.1119995 1 21.1614 ? 252 A 1 +ATOM 2001 C CB . LEU A . . ? 51.605999 -15.4860001 93.9160004 1 25.7631 ? 252 A 1 +ATOM 2002 C CG . LEU A . . ? 51.401001 -14.8950005 95.3349991 1 31.3762 ? 252 A 1 +ATOM 2003 C CD1 . LEU A . . ? 52.6829987 -15.0719995 96.1679993 1 39.962 ? 252 A 1 +ATOM 2004 C CD2 . LEU A . . ? 51.0279999 -13.4090004 95.3170013 1 32.9311 ? 252 A 1 +ATOM 2005 C C . LEU A . . ? 50.6380005 -15.9469995 91.6740036 1 21.7958 ? 252 A 1 +ATOM 2006 O O . LEU A . . ? 50.8009987 -15.0780001 90.8259964 1 21.8068 ? 252 A 1 +ATOM 2007 N N . ASN A . . ? 50.7540016 -17.2600002 91.3949966 1 21.566 ? 253 A 1 +ATOM 2008 C CA . ASN A . . ? 51.0239983 -17.75 90.0619965 1 20.8216 ? 253 A 1 +ATOM 2009 C CB . ASN A . . ? 51.2089996 -19.2609997 90.0130005 1 24.7924 ? 253 A 1 +ATOM 2010 C CG . ASN A . . ? 52.5810013 -19.6679993 90.4850006 1 36.8988 ? 253 A 1 +ATOM 2011 O OD1 . ASN A . . ? 53.4360008 -18.8199997 90.7679977 1 36.1909 ? 253 A 1 +ATOM 2012 N ND2 . ASN A . . ? 52.8409996 -20.9540005 90.5419998 1 38.3794 ? 253 A 1 +ATOM 2013 C C . ASN A . . ? 49.8880005 -17.3279991 89.125 1 19.2377 ? 253 A 1 +ATOM 2014 O O . ASN A . . ? 50.1459999 -17.0480003 87.9570007 1 18.3448 ? 253 A 1 +ATOM 2015 N N . HIS A . . ? 48.6360016 -17.368 89.6090012 1 21.195 ? 254 A 1 +ATOM 2016 C CA . HIS A . . ? 47.4990005 -16.9279995 88.814003 1 19.1972 ? 254 A 1 +ATOM 2017 C CB . HIS A . . ? 46.1889992 -17.2049999 89.5350037 1 17.9276 ? 254 A 1 +ATOM 2018 C CG . HIS A . . ? 44.9609985 -16.8990002 88.7279968 1 18.4481 ? 254 A 1 +ATOM 2019 N ND1 . HIS A . . ? 44.5029984 -17.7749996 87.7419968 1 22.0712 ? 254 A 1 +ATOM 2020 C CE1 . HIS A . . ? 43.4300003 -17.1730003 87.1669998 1 22.7881 ? 254 A 1 +ATOM 2021 N NE2 . HIS A . . ? 43.1990013 -15.9759998 87.7409973 1 19.1109 ? 254 A 1 +ATOM 2022 C CD2 . HIS A . . ? 44.1559982 -15.8100004 88.7440033 1 20.5559 ? 254 A 1 +ATOM 2023 C C . HIS A . . ? 47.6189995 -15.4499998 88.4580002 1 16.6993 ? 254 A 1 +ATOM 2024 O O . HIS A . . ? 47.3590012 -15.0550003 87.3170013 1 16.983 ? 254 A 1 +ATOM 2025 N N . TYR A . . ? 47.9329987 -14.6239996 89.4380035 1 15.8365 ? 255 A 1 +ATOM 2026 C CA . TYR A . . ? 48.1619987 -13.1990004 89.1719971 1 17.1924 ? 255 A 1 +ATOM 2027 C CB . TYR A . . ? 48.5680008 -12.4110003 90.4580002 1 16.3886 ? 255 A 1 +ATOM 2028 C CG . TYR A . . ? 47.4119987 -11.7379999 91.1579971 1 15.8287 ? 255 A 1 +ATOM 2029 C CD1 . TYR A . . ? 46.3930016 -12.4790001 91.7409973 1 17.4869 ? 255 A 1 +ATOM 2030 C CD2 . TYR A . . ? 47.3520012 -10.3660002 91.2720032 1 15.8066 ? 255 A 1 +ATOM 2031 C CE1 . TYR A . . ? 45.2739983 -11.8470001 92.3150024 1 16.8362 ? 255 A 1 +ATOM 2032 C CE2 . TYR A . . ? 46.2739983 -9.73600006 91.8590012 1 17.9822 ? 255 A 1 +ATOM 2033 C CZ . TYR A . . ? 45.2280006 -10.4860001 92.3769989 1 17.6572 ? 255 A 1 +ATOM 2034 O OH . TYR A . . ? 44.1759987 -9.81799984 92.9509964 1 18.2224 ? 255 A 1 +ATOM 2035 C C . TYR A . . ? 49.1809998 -12.9899998 88.0569992 1 19.8198 ? 255 A 1 +ATOM 2036 O O . TYR A . . ? 48.993 -12.1540003 87.1640015 1 17.3985 ? 255 A 1 +ATOM 2037 N N . VAL A . . ? 50.3069992 -13.7010002 88.1470032 1 17.3265 ? 256 A 1 +ATOM 2038 C CA . VAL A . . ? 51.3860016 -13.5430002 87.1829987 1 19.4427 ? 256 A 1 +ATOM 2039 C CB . VAL A . . ? 52.6710014 -14.2880001 87.7109985 1 21.1135 ? 256 A 1 +ATOM 2040 C CG1 . VAL A . . ? 53.6990013 -14.415 86.6190033 1 26.2469 ? 256 A 1 +ATOM 2041 C CG2 . VAL A . . ? 53.2210007 -13.5609999 88.9300003 1 23.3992 ? 256 A 1 +ATOM 2042 C C . VAL A . . ? 50.9090004 -14.0150003 85.8209991 1 20.4124 ? 256 A 1 +ATOM 2043 O O . VAL A . . ? 51.1930008 -13.3669996 84.8069992 1 20.1769 ? 256 A 1 +ATOM 2044 N N . SER A . . ? 50.1910019 -15.158 85.7819977 1 18.6563 ? 257 A 1 +ATOM 2045 C CA . SER A . . ? 49.723999 -15.6780005 84.5139999 1 20.1019 ? 257 A 1 +ATOM 2046 C C . SER A . . ? 48.7599983 -14.7259998 83.8130035 1 17.5742 ? 257 A 1 +ATOM 2047 O O . SER A . . ? 48.8069992 -14.6520004 82.5879974 1 20.6835 ? 257 A 1 +ATOM 2048 C CB A SER A . . ? 49.0880013 -17.0380001 84.7490005 0.5 21.5464 ? 257 A 1 +ATOM 2049 C CB B SER A . . ? 49.0849991 -17.0690002 84.6350021 0.5 22.407 ? 257 A 1 +ATOM 2050 O OG A SER A . . ? 48.6609993 -17.5690002 83.526001 0.5 21.6934 ? 257 A 1 +ATOM 2051 O OG B SER A . . ? 47.7910004 -17.0230007 85.2170029 0.5 24.1997 ? 257 A 1 +ATOM 2052 N N . VAL A . . ? 47.8569984 -14.0970001 84.5699997 1 16.1409 ? 258 A 1 +ATOM 2053 C CA . VAL A . . ? 46.9430008 -13.0889997 84.0139999 1 15.9699 ? 258 A 1 +ATOM 2054 C CB . VAL A . . ? 45.8849983 -12.6949997 85.0039978 1 15.7357 ? 258 A 1 +ATOM 2055 C CG1 . VAL A . . ? 45.0419998 -11.4969997 84.512001 1 16.6284 ? 258 A 1 +ATOM 2056 C CG2 . VAL A . . ? 44.9970016 -13.8879995 85.3359985 1 16.2995 ? 258 A 1 +ATOM 2057 C C . VAL A . . ? 47.7639999 -11.8830004 83.5210037 1 15.818 ? 258 A 1 +ATOM 2058 O O . VAL A . . ? 47.5660019 -11.3979998 82.4140015 1 18.8095 ? 258 A 1 +ATOM 2059 N N . ALA A . . ? 48.6800003 -11.3800001 84.3499985 1 15.7453 ? 259 A 1 +ATOM 2060 C CA . ALA A . . ? 49.4970016 -10.2410002 83.9410019 1 17.2746 ? 259 A 1 +ATOM 2061 C CB . ALA A . . ? 50.3650017 -9.78899956 85.1090012 1 21.2078 ? 259 A 1 +ATOM 2062 C C . ALA A . . ? 50.3390007 -10.4890003 82.7050018 1 20.8694 ? 259 A 1 +ATOM 2063 O O . ALA A . . ? 50.5400009 -9.59000015 81.8539963 1 21.1413 ? 259 A 1 +ATOM 2064 N N . LYS A . . ? 50.8100014 -11.7349997 82.5350037 1 18.2894 ? 260 A 1 +ATOM 2065 C CA . LYS A . . ? 51.5839996 -12.0740004 81.3669968 1 21.1865 ? 260 A 1 +ATOM 2066 C CB . LYS A . . ? 52.4780006 -13.3059998 81.625 1 24.7763 ? 260 A 1 +ATOM 2067 C CG . LYS A . . ? 53.6360016 -12.934 82.5630035 1 30.1164 ? 260 A 1 +ATOM 2068 C CD . LYS A . . ? 54.5480003 -14.1099997 82.7779999 1 39.0918 ? 260 A 1 +ATOM 2069 C CE . LYS A . . ? 55.737999 -13.6789999 83.5810013 1 51.324 ? 260 A 1 +ATOM 2070 N NZ . LYS A . . ? 56.7350006 -14.7550001 83.6709976 1 66.2934 ? 260 A 1 +ATOM 2071 C C . LYS A . . ? 50.7120018 -12.408 80.1660004 1 21.6771 ? 260 A 1 +ATOM 2072 O O . LYS A . . ? 51.2229996 -12.5089998 79.0800018 1 22.3525 ? 260 A 1 +ATOM 2073 N N . GLY A . . ? 49.4160004 -12.6680002 80.3710022 1 21.0882 ? 261 A 1 +ATOM 2074 C CA . GLY A . . ? 48.5410004 -13.0780001 79.2819977 1 20.1964 ? 261 A 1 +ATOM 2075 C C . GLY A . . ? 48.7910004 -14.4820004 78.7289963 1 19.7749 ? 261 A 1 +ATOM 2076 O O . GLY A . . ? 48.5950012 -14.757 77.5619965 1 20.7171 ? 261 A 1 +ATOM 2077 N N . ASP A . . ? 49.1959991 -15.4259996 79.586998 1 22.0324 ? 262 A 1 +ATOM 2078 C CA . ASP A . . ? 49.3440018 -16.823 79.1910019 1 24.3547 ? 262 A 1 +ATOM 2079 C CB . ASP A . . ? 49.6409988 -17.6900005 80.4039993 1 27.6794 ? 262 A 1 +ATOM 2080 C CG . ASP A . . ? 51.0489998 -17.4939995 80.9440002 1 36.952 ? 262 A 1 +ATOM 2081 O OD1 . ASP A . . ? 51.862999 -16.8500004 80.2590027 1 35.3947 ? 262 A 1 +ATOM 2082 O OD2 . ASP A . . ? 51.3110008 -17.9510002 82.038002 1 35.5055 ? 262 A 1 +ATOM 2083 C C . ASP A . . ? 48.0439987 -17.3729992 78.598999 1 22.9383 ? 262 A 1 +ATOM 2084 O O . ASP A . . ? 46.9860001 -17.2280006 79.2229996 1 20.7453 ? 262 A 1 +ATOM 2085 N N . PRO A . . ? 48.0610008 -17.8640003 77.3460007 1 24.7343 ? 263 A 1 +ATOM 2086 C CA . PRO A . . ? 46.8279991 -18.2350006 76.6539993 1 23.1442 ? 263 A 1 +ATOM 2087 C CB . PRO A . . ? 47.2130013 -18.0879993 75.1500015 1 26.0447 ? 263 A 1 +ATOM 2088 C CG . PRO A . . ? 48.6049995 -18.4179993 75.1320038 1 31.5953 ? 263 A 1 +ATOM 2089 C CD . PRO A . . ? 49.1990013 -17.8309994 76.4199982 1 27.827 ? 263 A 1 +ATOM 2090 C C . PRO A . . ? 46.3240013 -19.6399994 76.9629974 1 24.315 ? 263 A 1 +ATOM 2091 O O . PRO A . . ? 47.1010017 -20.5219994 77.2949982 1 24.9305 ? 263 A 1 +ATOM 2092 N N . LYS A . . ? 44.9959984 -19.7749996 76.9199982 1 23.7313 ? 264 A 1 +ATOM 2093 C CA . LYS A . . ? 44.3050003 -21.0340004 76.9309998 1 27.5826 ? 264 A 1 +ATOM 2094 C CB . LYS A . . ? 42.9599991 -20.7900009 77.5559998 1 27.0557 ? 264 A 1 +ATOM 2095 C CG . LYS A . . ? 42.0359993 -21.9960003 77.6220016 1 36.8271 ? 264 A 1 +ATOM 2096 C CD . LYS A . . ? 40.8339996 -21.5979996 78.5569992 1 44.2525 ? 264 A 1 +ATOM 2097 C CE . LYS A . . ? 39.4980011 -22.1389999 78.1719971 1 59.623 ? 264 A 1 +ATOM 2098 N NZ . LYS A . . ? 39.4939995 -23.6079998 78.1579971 1 65.888 ? 264 A 1 +ATOM 2099 C C . LYS A . . ? 44.1720009 -21.5209999 75.4860001 1 26.8519 ? 264 A 1 +ATOM 2100 O O . LYS A . . ? 43.625 -20.8220005 74.6210022 1 24.84 ? 264 A 1 +ATOM 2101 N N . LYS A . . ? 44.7029991 -22.7140007 75.2289963 1 28.446 ? 265 A 1 +ATOM 2102 C CA . LYS A . . ? 44.6759987 -23.2800007 73.8809967 1 34.1846 ? 265 A 1 +ATOM 2103 C CB . LYS A . . ? 45.2229996 -24.6989994 73.8359985 1 40.7963 ? 265 A 1 +ATOM 2104 C CG . LYS A . . ? 45.4389992 -25.2129993 72.4000015 1 55.4168 ? 265 A 1 +ATOM 2105 C CD . LYS A . . ? 46.5579987 -24.4179993 71.6179962 1 65.8185 ? 265 A 1 +ATOM 2106 C CE . LYS A . . ? 47.9129982 -25.0860004 71.6050034 1 77.7376 ? 265 A 1 +ATOM 2107 N NZ . LYS A . . ? 47.8919983 -26.2870007 70.7360001 1 73.1873 ? 265 A 1 +ATOM 2108 C C . LYS A . . ? 43.2560005 -23.2989998 73.3339996 1 29.3344 ? 265 A 1 +ATOM 2109 O O . LYS A . . ? 42.3120003 -23.6569996 74.038002 1 32.4703 ? 265 A 1 +ATOM 2110 N N . GLY A . . ? 43.105999 -22.8139992 72.0979996 1 30.9263 ? 266 A 1 +ATOM 2111 C CA . GLY A . . ? 41.8219986 -22.8099995 71.4199982 1 31.2843 ? 266 A 1 +ATOM 2112 C C . GLY A . . ? 40.9510002 -21.573 71.6399994 1 28.1898 ? 266 A 1 +ATOM 2113 O O . GLY A . . ? 39.9920006 -21.3689995 70.9140015 1 27.4167 ? 266 A 1 +ATOM 2114 N N . LYS A . . ? 41.2729988 -20.7409992 72.6409988 1 23.805 ? 267 A 1 +ATOM 2115 C CA . LYS A . . ? 40.3800011 -19.6650009 73.0240021 1 23.593 ? 267 A 1 +ATOM 2116 C CB . LYS A . . ? 40.5330009 -19.2779999 74.4990005 1 21.4254 ? 267 A 1 +ATOM 2117 C CG . LYS A . . ? 39.5929985 -18.1919994 74.9020004 1 22.0326 ? 267 A 1 +ATOM 2118 C CD . LYS A . . ? 39.6920013 -17.9239998 76.3539963 1 23.9754 ? 267 A 1 +ATOM 2119 C CE . LYS A . . ? 38.7999992 -16.8369999 76.8099976 1 20.7235 ? 267 A 1 +ATOM 2120 N NZ . LYS A . . ? 38.7389984 -16.7660007 78.2600021 1 25.093 ? 267 A 1 +ATOM 2121 C C . LYS A . . ? 40.5800018 -18.4449997 72.1330032 1 23.65 ? 267 A 1 +ATOM 2122 O O . LYS A . . ? 41.6889992 -17.9109993 72.0220032 1 22.2051 ? 267 A 1 +ATOM 2123 N N . VAL A . . ? 39.4990005 -18.0680008 71.4400024 1 20.991 ? 268 A 1 +ATOM 2124 C CA . VAL A . . ? 39.4669991 -16.8570004 70.6460037 1 19.1999 ? 268 A 1 +ATOM 2125 C CB . VAL A . . ? 39.3909988 -17.1720009 69.1279984 1 20.4877 ? 268 A 1 +ATOM 2126 C CG1 . VAL A . . ? 39.2490005 -15.8760004 68.3119965 1 21.7697 ? 268 A 1 +ATOM 2127 C CG2 . VAL A . . ? 40.5970001 -17.9939995 68.6869965 1 26.7493 ? 268 A 1 +ATOM 2128 C C . VAL A . . ? 38.2830009 -16.0109997 71.1279984 1 21.8084 ? 268 A 1 +ATOM 2129 O O . VAL A . . ? 37.1599998 -16.4990005 71.189003 1 24.7466 ? 268 A 1 +ATOM 2130 N N . THR A . . ? 38.5340004 -14.7469997 71.4899979 1 17.2403 ? 269 A 1 +ATOM 2131 C CA . THR A . . ? 37.4510002 -13.8339996 71.8570023 1 16.6949 ? 269 A 1 +ATOM 2132 C CB . THR A . . ? 37.8540001 -13.0419998 73.0859985 1 21.0164 ? 269 A 1 +ATOM 2133 O OG1 . THR A . . ? 38.0509987 -13.9879999 74.1740036 1 22.6873 ? 269 A 1 +ATOM 2134 C CG2 . THR A . . ? 36.8139992 -12.073 73.4599991 1 19.9043 ? 269 A 1 +ATOM 2135 C C . THR A . . ? 37.0559998 -12.9519997 70.6780014 1 18.4817 ? 269 A 1 +ATOM 2136 O O . THR A . . ? 37.9220009 -12.3409996 70.0449982 1 19.2371 ? 269 A 1 +ATOM 2137 N N . VAL A . . ? 35.7519989 -12.9560003 70.3850021 1 14.7448 ? 270 A 1 +ATOM 2138 C CA . VAL A . . ? 35.1790009 -12.3000002 69.2269974 1 18.1691 ? 270 A 1 +ATOM 2139 C CB . VAL A . . ? 34.3810005 -13.2749996 68.362999 1 21.074 ? 270 A 1 +ATOM 2140 C CG1 . VAL A . . ? 33.7519989 -12.6020002 67.1439972 1 20.4896 ? 270 A 1 +ATOM 2141 C CG2 . VAL A . . ? 35.223999 -14.4689999 67.9280014 1 24.5151 ? 270 A 1 +ATOM 2142 C C . VAL A . . ? 34.3160019 -11.1680002 69.7809982 1 17.1208 ? 270 A 1 +ATOM 2143 O O . VAL A . . ? 33.3720016 -11.4169998 70.5149994 1 18.7938 ? 270 A 1 +ATOM 2144 N N . ILE A . . ? 34.5880013 -9.95400047 69.3450012 1 16.0157 ? 271 A 1 +ATOM 2145 C CA . ILE A . . ? 33.9090004 -8.77900028 69.8659973 1 16.4189 ? 271 A 1 +ATOM 2146 C CB . ILE A . . ? 34.848999 -7.94799995 70.7539978 1 17.67 ? 271 A 1 +ATOM 2147 C CG1 . ILE A . . ? 35.3839989 -8.75 71.9020004 1 18.6722 ? 271 A 1 +ATOM 2148 C CG2 . ILE A . . ? 34.1570015 -6.66800022 71.2220001 1 18.6003 ? 271 A 1 +ATOM 2149 C CD1 . ILE A . . ? 36.7280006 -8.18900013 72.4759979 1 18.7671 ? 271 A 1 +ATOM 2150 C C . ILE A . . ? 33.4589996 -7.94000006 68.6949997 1 16.9132 ? 271 A 1 +ATOM 2151 O O . ILE A . . ? 34.2879982 -7.51800013 67.8960037 1 18.8179 ? 271 A 1 +ATOM 2152 N N . TYR A . . ? 32.1609993 -7.69000006 68.5970001 1 16.5048 ? 272 A 1 +ATOM 2153 C CA . TYR A . . ? 31.6070004 -6.95499992 67.4629974 1 16.5723 ? 272 A 1 +ATOM 2154 C CB . TYR A . . ? 31.3950005 -7.8039999 66.2509995 1 17.3146 ? 272 A 1 +ATOM 2155 C CG . TYR A . . ? 30.3400002 -8.86999989 66.3610001 1 16.7972 ? 272 A 1 +ATOM 2156 C CD1 . TYR A . . ? 30.6229992 -10.1009998 66.9469986 1 21.5907 ? 272 A 1 +ATOM 2157 C CD2 . TYR A . . ? 29.1079998 -8.68799973 65.8209991 1 19.5682 ? 272 A 1 +ATOM 2158 C CE1 . TYR A . . ? 29.6779995 -11.1099997 66.9970016 1 21.7537 ? 272 A 1 +ATOM 2159 C CE2 . TYR A . . ? 28.1480007 -9.7159996 65.8310013 1 23.884 ? 272 A 1 +ATOM 2160 C CZ . TYR A . . ? 28.4710007 -10.9399996 66.3909988 1 24.4838 ? 272 A 1 +ATOM 2161 O OH . TYR A . . ? 27.5750008 -11.9709997 66.4459991 1 29.8497 ? 272 A 1 +ATOM 2162 C C . TYR A . . ? 30.3150005 -6.20499992 67.7630005 1 18.5509 ? 272 A 1 +ATOM 2163 O O . TYR A . . ? 29.6040001 -6.50199986 68.7350006 1 17.8583 ? 272 A 1 +ATOM 2164 N N . ASP A . . ? 30.0760002 -5.18300009 66.935997 1 18.9485 ? 273 A 1 +ATOM 2165 C CA . ASP A . . ? 28.8169994 -4.47800016 66.913002 1 20.2694 ? 273 A 1 +ATOM 2166 C CB . ASP A . . ? 28.9510002 -2.96300006 67.2419968 1 25.5362 ? 273 A 1 +ATOM 2167 C CG . ASP A . . ? 29.7950001 -2.00300002 66.3399963 1 38.5831 ? 273 A 1 +ATOM 2168 O OD1 . ASP A . . ? 30.5209999 -2.46199989 65.4810028 1 32.2131 ? 273 A 1 +ATOM 2169 O OD2 . ASP A . . ? 29.8169994 -0.833000004 66.6149979 1 49.5033 ? 273 A 1 +ATOM 2170 C C . ASP A . . ? 28.1779995 -4.74399996 65.564003 1 22.9528 ? 273 A 1 +ATOM 2171 O O . ASP A . . ? 28.8519993 -4.84399986 64.5429993 1 20.9381 ? 273 A 1 +ATOM 2172 N N . SER A . . ? 26.8829994 -4.89499998 65.6060028 1 21.1179 ? 274 A 1 +ATOM 2173 C CA . SER A . . ? 26.0799999 -5.13899994 64.4250031 1 23.4185 ? 274 A 1 +ATOM 2174 C CB . SER A . . ? 25.6630001 -6.59200001 64.2689972 1 23.9126 ? 274 A 1 +ATOM 2175 O OG . SER A . . ? 25.0170002 -6.85699987 63.0099983 1 25.9543 ? 274 A 1 +ATOM 2176 C C . SER A . . ? 24.8619995 -4.23600006 64.526001 1 27.9803 ? 274 A 1 +ATOM 2177 O O . SER A . . ? 23.941 -4.51599979 65.2839966 1 25.0866 ? 274 A 1 +ATOM 2178 N N . MSE A . . ? 24.9029999 -3.14700007 63.7490005 1 32.4349 ? 275 A 1 +ATOM 2179 C CA . MSE A . . ? 23.8360004 -2.16100001 63.7120018 1 42.9593 ? 275 A 1 +ATOM 2180 C CB . MSE A . . ? 24.3840008 -0.829999983 63.1199989 1 44.5479 ? 275 A 1 +ATOM 2181 C CG . MSE A . . ? 25.4820004 -0.195999995 64.0009995 1 51.559 ? 275 A 1 +ATOM 2182 SE SE . MSE A . . ? 26.2369995 1.495 63.269001 1 54.3299 ? 275 A 1 +ATOM 2183 C CE . MSE A . . ? 24.4820004 2.25500011 63.3479996 1 37.8089 ? 275 A 1 +ATOM 2184 C C . MSE A . . ? 22.6130009 -2.66799998 62.9580002 1 41.0769 ? 275 A 1 +ATOM 2185 O O . MSE A . . ? 21.5 -2.45700002 63.4090004 1 45.9322 ? 275 A 1 +ATOM 2186 N N . TYR A . . ? 22.809 -3.34599996 61.8050003 1 32.2292 ? 276 A 1 +ATOM 2187 C CA . TYR A . . ? 21.7010002 -3.77699995 60.9799995 1 32.022 ? 276 A 1 +ATOM 2188 C CB . TYR A . . ? 21.6749992 -2.92700005 59.6689987 1 34.055 ? 276 A 1 +ATOM 2189 C CG . TYR A . . ? 21.9650002 -1.43299997 59.887001 1 35.1833 ? 276 A 1 +ATOM 2190 C CD1 . TYR A . . ? 21.0310001 -0.600000024 60.5019989 1 35.3007 ? 276 A 1 +ATOM 2191 C CD2 . TYR A . . ? 23.1350002 -0.852999985 59.4020004 1 41.5325 ? 276 A 1 +ATOM 2192 C CE1 . TYR A . . ? 21.2800007 0.764999986 60.6910019 1 35.1567 ? 276 A 1 +ATOM 2193 C CE2 . TYR A . . ? 23.4020004 0.512000024 59.5719986 1 43.7418 ? 276 A 1 +ATOM 2194 C CZ . TYR A . . ? 22.4839993 1.32299995 60.2249985 1 47.9487 ? 276 A 1 +ATOM 2195 O OH . TYR A . . ? 22.8190002 2.67700005 60.3359985 1 40.6888 ? 276 A 1 +ATOM 2196 C C . TYR A . . ? 21.7150002 -5.25299978 60.5940018 1 33.1058 ? 276 A 1 +ATOM 2197 O O . TYR A . . ? 20.7980003 -5.69199991 59.9570007 1 37.3063 ? 276 A 1 +ATOM 2198 N N . GLY A . . ? 22.7590008 -6.01900005 60.9329987 1 29.7584 ? 277 A 1 +ATOM 2199 C CA . GLY A . . ? 22.8040009 -7.4380002 60.5789986 1 31.3826 ? 277 A 1 +ATOM 2200 C C . GLY A . . ? 23.8959999 -7.84399986 59.5890007 1 34.6726 ? 277 A 1 +ATOM 2201 O O . GLY A . . ? 24.1800003 -9.04100037 59.3959999 1 33.8439 ? 277 A 1 +ATOM 2202 N N . PHE A . . ? 24.5139999 -6.84100008 58.9389992 1 29.8773 ? 278 A 1 +ATOM 2203 C CA . PHE A . . ? 25.5839996 -7.13100004 57.987999 1 29.8436 ? 278 A 1 +ATOM 2204 C CB . PHE A . . ? 25.882 -5.89900017 57.1230011 1 29.4191 ? 278 A 1 +ATOM 2205 C CG . PHE A . . ? 24.7119999 -5.59499979 56.2109985 1 32.602 ? 278 A 1 +ATOM 2206 C CD1 . PHE A . . ? 24.4799995 -6.34499979 55.0769997 1 34.6714 ? 278 A 1 +ATOM 2207 C CD2 . PHE A . . ? 23.8010006 -4.60099983 56.526001 1 35.679 ? 278 A 1 +ATOM 2208 C CE1 . PHE A . . ? 23.3770008 -6.07600021 54.2649994 1 38.4186 ? 278 A 1 +ATOM 2209 C CE2 . PHE A . . ? 22.7099991 -4.33599997 55.7140007 1 37.3315 ? 278 A 1 +ATOM 2210 C CZ . PHE A . . ? 22.507 -5.06500006 54.5769997 1 39.5067 ? 278 A 1 +ATOM 2211 C C . PHE A . . ? 26.8199997 -7.6420002 58.7019997 1 25.528 ? 278 A 1 +ATOM 2212 O O . PHE A . . ? 27.4619999 -8.5880003 58.25 1 28.6567 ? 278 A 1 +ATOM 2213 N N . VAL A . . ? 27.2040005 -7.00899982 59.8230019 1 22.8466 ? 279 A 1 +ATOM 2214 C CA . VAL A . . ? 28.3439999 -7.46400023 60.5789986 1 21.3895 ? 279 A 1 +ATOM 2215 C CB . VAL A . . ? 28.7800007 -6.49499989 61.7220001 1 20.5591 ? 279 A 1 +ATOM 2216 C CG1 . VAL A . . ? 29.8969994 -7.06799984 62.5200005 1 20.8287 ? 279 A 1 +ATOM 2217 C CG2 . VAL A . . ? 29.1550007 -5.13600016 61.1619987 1 22.4005 ? 279 A 1 +ATOM 2218 C C . VAL A . . ? 28.0620003 -8.85499954 61.1450005 1 24.4405 ? 279 A 1 +ATOM 2219 O O . VAL A . . ? 28.9160004 -9.75199986 61.1150017 1 23.9782 ? 279 A 1 +ATOM 2220 N N . GLU A . . ? 26.8619995 -9.01599979 61.7140007 1 24.849 ? 280 A 1 +ATOM 2221 C CA . GLU A . . ? 26.4580002 -10.2969999 62.2820015 1 25.0991 ? 280 A 1 +ATOM 2222 C CB . GLU A . . ? 24.9650002 -10.2130003 62.6940002 1 28.5316 ? 280 A 1 +ATOM 2223 C CG . GLU A . . ? 24.3080006 -11.5270004 63.0270004 1 30.8984 ? 280 A 1 +ATOM 2224 C CD . GLU A . . ? 24.9780006 -12.2670002 64.1709976 1 33.9339 ? 280 A 1 +ATOM 2225 O OE1 . GLU A . . ? 25.4169998 -11.5649996 65.0999985 1 37.4025 ? 280 A 1 +ATOM 2226 O OE2 . GLU A . . ? 25.0270004 -13.5270004 64.1819992 1 39.8013 ? 280 A 1 +ATOM 2227 C C . GLU A . . ? 26.6280003 -11.4519997 61.2919998 1 27.371 ? 280 A 1 +ATOM 2228 O O . GLU A . . ? 27.059 -12.5489998 61.6809998 1 27.9856 ? 280 A 1 +ATOM 2229 N N . ASN A . . ? 26.2010002 -11.2150002 60.0499992 1 29.1402 ? 281 A 1 +ATOM 2230 C CA . ASN A . . ? 26.2129993 -12.2519999 59.0349998 1 32.3689 ? 281 A 1 +ATOM 2231 C C . ASN A . . ? 27.6289997 -12.7559996 58.8040009 1 33.1898 ? 281 A 1 +ATOM 2232 O O . ASN A . . ? 27.8600006 -13.9700003 58.7400017 1 33.0807 ? 281 A 1 +ATOM 2233 C CB A ASN A . . ? 25.5650005 -11.7889996 57.7639999 0.5 33.3709 ? 281 A 1 +ATOM 2234 C CB B ASN A . . ? 25.6329994 -11.7320004 57.7449989 0.5 36.1034 ? 281 A 1 +ATOM 2235 C CG A ASN A . . ? 25.5699997 -12.8739996 56.7369995 0.5 34.2335 ? 281 A 1 +ATOM 2236 C CG B ASN A . . ? 24.1490002 -11.6630001 57.7910004 0.5 37.9587 ? 281 A 1 +ATOM 2237 O OD1 A ASN A . . ? 26.5750008 -13.1079998 56.0559998 0.5 36.0951 ? 281 A 1 +ATOM 2238 O OD1 B ASN A . . ? 23.5179996 -12.3290005 58.612999 0.5 43.1302 ? 281 A 1 +ATOM 2239 N ND2 A ASN A . . ? 24.4640007 -13.566 56.625 0.5 35.0601 ? 281 A 1 +ATOM 2240 N ND2 B ASN A . . ? 23.5419998 -10.8839998 56.8909988 0.5 42.2282 ? 281 A 1 +ATOM 2241 N N . VAL A . . ? 28.559 -11.802 58.6619987 1 27.6271 ? 282 A 1 +ATOM 2242 C CA . VAL A . . ? 29.9659996 -12.1040001 58.5149994 1 30.4719 ? 282 A 1 +ATOM 2243 C CB . VAL A . . ? 30.7439995 -10.8389997 58.1049995 1 31.2936 ? 282 A 1 +ATOM 2244 C CG1 . VAL A . . ? 32.2509995 -11.052 58.269001 1 33.0408 ? 282 A 1 +ATOM 2245 C CG2 . VAL A . . ? 30.3889999 -10.4309998 56.6780014 1 38.0759 ? 282 A 1 +ATOM 2246 C C . VAL A . . ? 30.5400009 -12.7449999 59.7789993 1 28.2571 ? 282 A 1 +ATOM 2247 O O . VAL A . . ? 31.2709999 -13.7270002 59.6969986 1 27.2995 ? 282 A 1 +ATOM 2248 N N . MSE A . . ? 30.2339993 -12.198 60.9599991 1 22.8864 ? 283 A 1 +ATOM 2249 C CA . MSE A . . ? 30.7999992 -12.7720003 62.1609993 1 23.3129 ? 283 A 1 +ATOM 2250 C CB . MSE A . . ? 30.4890003 -11.993 63.3959999 1 21.8751 ? 283 A 1 +ATOM 2251 C CG . MSE A . . ? 30.9950008 -10.6029997 63.4309998 1 23.5491 ? 283 A 1 +ATOM 2252 SE SE . MSE A . . ? 32.9690018 -10.7049999 63.7929993 1 36.9546 ? 283 A 1 +ATOM 2253 C CE . MSE A . . ? 33.2200012 -10.3000002 62.0620003 1 17.2986 ? 283 A 1 +ATOM 2254 C C . MSE A . . ? 30.3110008 -14.2159996 62.3520012 1 25.0983 ? 283 A 1 +ATOM 2255 O O . MSE A . . ? 31.0259991 -15.0489998 62.8979988 1 23.5679 ? 283 A 1 +ATOM 2256 N N . LYS A . . ? 29.0739994 -14.4989996 61.9690018 1 27.8058 ? 284 A 1 +ATOM 2257 C CA . LYS A . . ? 28.5109997 -15.8269997 62.1539993 1 32.7016 ? 284 A 1 +ATOM 2258 C CB . LYS A . . ? 27.0410004 -15.8430004 61.730999 1 36.1169 ? 284 A 1 +ATOM 2259 C CG . LYS A . . ? 26.4099998 -17.2810001 61.651001 1 44.8851 ? 284 A 1 +ATOM 2260 C CD . LYS A . . ? 26.2870007 -17.9400005 63.0629997 1 54.1121 ? 284 A 1 +ATOM 2261 C CE . LYS A . . ? 25.2929993 -19.0960007 63.1259995 1 66.8421 ? 284 A 1 +ATOM 2262 N NZ . LYS A . . ? 25.6580009 -20.2350006 62.2229996 1 62.554 ? 284 A 1 +ATOM 2263 C C . LYS A . . ? 29.3220005 -16.8419991 61.3660011 1 31.6493 ? 284 A 1 +ATOM 2264 O O . LYS A . . ? 29.5890007 -17.9529991 61.8380013 1 33.5404 ? 284 A 1 +ATOM 2265 N N . LYS A . . ? 29.7129993 -16.4489994 60.1559982 1 31.8626 ? 285 A 1 +ATOM 2266 C CA . LYS A . . ? 30.5450001 -17.2800007 59.3129997 1 34.4385 ? 285 A 1 +ATOM 2267 C CB . LYS A . . ? 30.5739994 -16.7199993 57.9020004 1 37.1181 ? 285 A 1 +ATOM 2268 C CG . LYS A . . ? 29.2010002 -16.8939991 57.2190018 1 43.254 ? 285 A 1 +ATOM 2269 C CD . LYS A . . ? 29.2140007 -16.5499992 55.8100014 1 54.4764 ? 285 A 1 +ATOM 2270 C CE . LYS A . . ? 27.8980007 -16.9729996 55.1650009 1 62.9581 ? 285 A 1 +ATOM 2271 N NZ . LYS A . . ? 26.9839993 -15.8330002 55.0279999 1 62.1097 ? 285 A 1 +ATOM 2272 C C . LYS A . . ? 31.948 -17.4309998 59.8790016 1 32.7111 ? 285 A 1 +ATOM 2273 O O . LYS A . . ? 32.5169983 -18.5240002 59.8380013 1 30.3061 ? 285 A 1 +ATOM 2274 N N . ALA A . . ? 32.5110016 -16.3339996 60.3959999 1 30.3755 ? 286 A 1 +ATOM 2275 C CA . ALA A . . ? 33.8190002 -16.3759995 61.0400009 1 27.7353 ? 286 A 1 +ATOM 2276 C CB . ALA A . . ? 34.2290001 -15.0080004 61.4700012 1 26.8089 ? 286 A 1 +ATOM 2277 C C . ALA A . . ? 33.8339996 -17.3099995 62.25 1 26.7449 ? 286 A 1 +ATOM 2278 O O . ALA A . . ? 34.737999 -18.1469994 62.3839989 1 27.2022 ? 286 A 1 +ATOM 2279 N N . ILE A . . ? 32.7869987 -17.2329998 63.0709991 1 25.6749 ? 287 A 1 +ATOM 2280 C CA . ILE A . . ? 32.6749992 -18.0769997 64.2610016 1 26.5244 ? 287 A 1 +ATOM 2281 C CB . ILE A . . ? 31.5300007 -17.552 65.1549988 1 26.8722 ? 287 A 1 +ATOM 2282 C CG1 . ILE A . . ? 31.8810005 -16.2119999 65.762001 1 27.2494 ? 287 A 1 +ATOM 2283 C CG2 . ILE A . . ? 31.1700001 -18.5540009 66.2129974 1 32.1441 ? 287 A 1 +ATOM 2284 C CD1 . ILE A . . ? 30.6119995 -15.4119997 66.2890015 1 30.5464 ? 287 A 1 +ATOM 2285 C C . ILE A . . ? 32.5229988 -19.5470009 63.8440018 1 29.4119 ? 287 A 1 +ATOM 2286 O O . ILE A . . ? 33.2220001 -20.4220009 64.3639984 1 30.5605 ? 287 A 1 +ATOM 2287 N N . ASP A . . ? 31.6720009 -19.8290005 62.8440018 1 30.2029 ? 288 A 1 +ATOM 2288 C CA . ASP A . . ? 31.5170002 -21.2059994 62.3759995 1 35.2166 ? 288 A 1 +ATOM 2289 C CB . ASP A . . ? 30.3899994 -21.3379993 61.3520012 1 40.2931 ? 288 A 1 +ATOM 2290 C CG . ASP A . . ? 28.9990005 -21.125 61.9580002 1 46.4011 ? 288 A 1 +ATOM 2291 O OD1 . ASP A . . ? 28.868 -21.2059994 63.2260017 1 46.676 ? 288 A 1 +ATOM 2292 O OD2 . ASP A . . ? 28.0690002 -20.8169994 61.1910019 1 51.2395 ? 288 A 1 +ATOM 2293 C C . ASP A . . ? 32.8279991 -21.7530003 61.8009987 1 36.9511 ? 288 A 1 +ATOM 2294 O O . ASP A . . ? 33.1720009 -22.9090004 62.0330009 1 36.4873 ? 288 A 1 +ATOM 2295 N N . SER A . . ? 33.5960007 -20.9150009 61.0909996 1 33.2741 ? 289 A 1 +ATOM 2296 C CA . SER A . . ? 34.8930016 -21.3360004 60.5839996 1 35.0947 ? 289 A 1 +ATOM 2297 C CB . SER A . . ? 35.4609985 -20.2520008 59.6860008 1 37.0814 ? 289 A 1 +ATOM 2298 O OG . SER A . . ? 36.6870003 -20.6749992 59.125 1 38.386 ? 289 A 1 +ATOM 2299 C C . SER A . . ? 35.8800011 -21.6700001 61.7200012 1 32.7933 ? 289 A 1 +ATOM 2300 O O . SER A . . ? 36.5690002 -22.691 61.6730003 1 34.8534 ? 289 A 1 +ATOM 2301 N N . LEU A . . ? 35.8899994 -20.8400002 62.762001 1 29.9127 ? 290 A 1 +ATOM 2302 C CA . LEU A . . ? 36.7150002 -21.0580006 63.9389992 1 30.7926 ? 290 A 1 +ATOM 2303 C CB . LEU A . . ? 36.5250015 -19.9239998 64.9869995 1 28.891 ? 290 A 1 +ATOM 2304 C CG . LEU A . . ? 37.2319984 -18.6219997 64.7409973 1 28.9209 ? 290 A 1 +ATOM 2305 C CD1 . LEU A . . ? 36.743 -17.5599995 65.6940002 1 26.4245 ? 290 A 1 +ATOM 2306 C CD2 . LEU A . . ? 38.7400017 -18.8139992 64.8379974 1 33.9117 ? 290 A 1 +ATOM 2307 C C . LEU A . . ? 36.3400002 -22.4060001 64.5510025 1 33.0064 ? 290 A 1 +ATOM 2308 O O . LEU A . . ? 37.223999 -23.198 64.9029999 1 35.1763 ? 290 A 1 +ATOM 2309 N N . LYS A . . ? 35.0320015 -22.6660004 64.6880035 1 31.9483 ? 291 A 1 +ATOM 2310 C CA . LYS A . . ? 34.5900002 -23.8899994 65.3379974 1 36.7042 ? 291 A 1 +ATOM 2311 C CB . LYS A . . ? 33.0820007 -23.9080009 65.5940018 1 38.3251 ? 291 A 1 +ATOM 2312 C CG . LYS A . . ? 32.5970001 -22.9780006 66.663002 1 37.1481 ? 291 A 1 +ATOM 2313 C CD . LYS A . . ? 31.0900002 -23.0249996 66.7809982 1 41.4114 ? 291 A 1 +ATOM 2314 C CE . LYS A . . ? 30.6439991 -22.1620007 67.913002 1 48.9006 ? 291 A 1 +ATOM 2315 N NZ . LYS A . . ? 29.1660004 -22.1000004 68 1 61.3253 ? 291 A 1 +ATOM 2316 C C . LYS A . . ? 34.9700012 -25.125 64.5220032 1 41.6844 ? 291 A 1 +ATOM 2317 O O . LYS A . . ? 35.355999 -26.125 65.0999985 1 39.9416 ? 291 A 1 +ATOM 2318 N N . GLU A . . ? 34.7970009 -25.0550003 63.1949997 1 43.1363 ? 292 A 1 +ATOM 2319 C CA . GLU A . . ? 35.2060013 -26.0990009 62.2799988 1 46.4501 ? 292 A 1 +ATOM 2320 C CB . GLU A . . ? 34.9160004 -25.6709995 60.8320007 1 51.6082 ? 292 A 1 +ATOM 2321 C CG . GLU A . . ? 35.5149994 -26.5809994 59.7669983 1 68.0456 ? 292 A 1 +ATOM 2322 C CD . GLU A . . ? 35.2509995 -26.1200008 58.348999 1 81.8339 ? 292 A 1 +ATOM 2323 O OE1 . GLU A . . ? 34.7039986 -25.0020008 58.1790009 1 92.3644 ? 292 A 1 +ATOM 2324 O OE2 . GLU A . . ? 35.5890007 -26.8770008 57.4080009 1 84.8682 ? 292 A 1 +ATOM 2325 C C . GLU A . . ? 36.6800003 -26.4290009 62.4469986 1 46.2902 ? 292 A 1 +ATOM 2326 O O . GLU A . . ? 37.0509987 -27.5739994 62.2519989 1 46.0858 ? 292 A 1 +ATOM 2327 N N . LYS A . . ? 37.4980011 -25.4349995 62.8230019 1 40.3572 ? 293 A 1 +ATOM 2328 C CA . LYS A . . ? 38.9399986 -25.6079998 62.8769989 1 45.382 ? 293 A 1 +ATOM 2329 C CB . LYS A . . ? 39.6310005 -24.3339996 62.3580017 1 41.8825 ? 293 A 1 +ATOM 2330 C CG . LYS A . . ? 39.493 -24.1630001 60.8409996 1 45.1356 ? 293 A 1 +ATOM 2331 C CD . LYS A . . ? 40.0639992 -22.8460007 60.4000015 1 46.6434 ? 293 A 1 +ATOM 2332 C CE . LYS A . . ? 39.5139999 -22.4179993 59.0559998 1 47.9157 ? 293 A 1 +ATOM 2333 N NZ . LYS A . . ? 39.8950005 -23.3250008 57.9830017 1 61.9838 ? 293 A 1 +ATOM 2334 C C . LYS A . . ? 39.4640007 -25.9570007 64.2720032 1 47.878 ? 293 A 1 +ATOM 2335 O O . LYS A . . ? 40.6739998 -25.9860001 64.4800034 1 47.0665 ? 293 A 1 +ATOM 2336 N N . GLY A . . ? 38.5449982 -26.2110004 65.2190018 1 42.519 ? 294 A 1 +ATOM 2337 C CA . GLY A . . ? 38.9119987 -26.7089996 66.5329971 1 44.5771 ? 294 A 1 +ATOM 2338 C C . GLY A . . ? 38.9790001 -25.6560001 67.6279984 1 41.7463 ? 294 A 1 +ATOM 2339 O O . GLY A . . ? 39.1749992 -26.007 68.7900009 1 38.8546 ? 294 A 1 +ATOM 2340 N N . PHE A . . ? 38.7779999 -24.3689995 67.2699966 1 34.1158 ? 295 A 1 +ATOM 2341 C CA . PHE A . . ? 38.7449989 -23.3110008 68.262001 1 32.2125 ? 295 A 1 +ATOM 2342 C CB . PHE A . . ? 38.9729996 -21.941 67.6070023 1 32.3181 ? 295 A 1 +ATOM 2343 C CG . PHE A . . ? 40.3339996 -21.8110008 67.0049973 1 35.3711 ? 295 A 1 +ATOM 2344 C CD1 . PHE A . . ? 41.4000015 -21.3500004 67.7570038 1 36.7858 ? 295 A 1 +ATOM 2345 C CD2 . PHE A . . ? 40.5709991 -22.2070007 65.697998 1 38.5307 ? 295 A 1 +ATOM 2346 C CE1 . PHE A . . ? 42.6650009 -21.2269993 67.2040024 1 39.3945 ? 295 A 1 +ATOM 2347 C CE2 . PHE A . . ? 41.8460007 -22.1070004 65.151001 1 44.62 ? 295 A 1 +ATOM 2348 C CZ . PHE A . . ? 42.8919983 -21.6359997 65.9169998 1 45.87 ? 295 A 1 +ATOM 2349 C C . PHE A . . ? 37.4420013 -23.257 69.0479965 1 31.7138 ? 295 A 1 +ATOM 2350 O O . PHE A . . ? 36.4059982 -23.7970009 68.6230011 1 31.2702 ? 295 A 1 +ATOM 2351 N N . THR A . . ? 37.5110016 -22.5709991 70.2030029 1 30.7657 ? 296 A 1 +ATOM 2352 C CA . THR A . . ? 36.3580017 -22.4099998 71.072998 1 31.0892 ? 296 A 1 +ATOM 2353 C CB . THR A . . ? 36.4889984 -23.1560001 72.4120026 1 36.3941 ? 296 A 1 +ATOM 2354 O OG1 . THR A . . ? 36.8180008 -24.5100002 72.137001 1 38.8958 ? 296 A 1 +ATOM 2355 C CG2 . THR A . . ? 35.1780014 -23.0720005 73.2460022 1 40.0812 ? 296 A 1 +ATOM 2356 C C . THR A . . ? 36.1419983 -20.9160004 71.2809982 1 29.2768 ? 296 A 1 +ATOM 2357 O O . THR A . . ? 36.7579994 -20.2819996 72.1409988 1 28.3434 ? 296 A 1 +ATOM 2358 N N . PRO A . . ? 35.2939987 -20.3069992 70.4369965 1 27.0255 ? 297 A 1 +ATOM 2359 C CA . PRO A . . ? 35.0830002 -18.8689995 70.5 1 24.6686 ? 297 A 1 +ATOM 2360 C CB . PRO A . . ? 34.2999992 -18.5949993 69.2340012 1 28.0719 ? 297 A 1 +ATOM 2361 C CG . PRO A . . ? 34.5289993 -19.7709999 68.3619995 1 33.6842 ? 297 A 1 +ATOM 2362 C CD . PRO A . . ? 34.6209984 -20.9290009 69.2890015 1 29.0378 ? 297 A 1 +ATOM 2363 C C . PRO A . . ? 34.3089981 -18.4680004 71.7429962 1 24.9292 ? 297 A 1 +ATOM 2364 O O . PRO A . . ? 33.4399986 -19.2080002 72.1920013 1 25.1077 ? 297 A 1 +ATOM 2365 N N . VAL A . . ? 34.6570015 -17.3190002 72.3030014 1 19.4406 ? 298 A 1 +ATOM 2366 C CA . VAL A . . ? 33.8419991 -16.6159992 73.2649994 1 19.3397 ? 298 A 1 +ATOM 2367 C CB . VAL A . . ? 34.6599998 -16.3439999 74.5049973 1 21.8478 ? 298 A 1 +ATOM 2368 C CG1 . VAL A . . ? 33.8470001 -15.5900002 75.4960022 1 23.1752 ? 298 A 1 +ATOM 2369 C CG2 . VAL A . . ? 35.1749992 -17.6630001 75.098999 1 27.8762 ? 298 A 1 +ATOM 2370 C C . VAL A . . ? 33.3650017 -15.3190002 72.6090012 1 21.1169 ? 298 A 1 +ATOM 2371 O O . VAL A . . ? 34.1599998 -14.5209999 72.1549988 1 19.2749 ? 298 A 1 +ATOM 2372 N N . VAL A . . ? 32.0639992 -15.1330004 72.5220032 1 19.0255 ? 299 A 1 +ATOM 2373 C CA . VAL A . . ? 31.5359993 -14.1040001 71.6490021 1 17.5015 ? 299 A 1 +ATOM 2374 C CB . VAL A . . ? 30.5919991 -14.7559996 70.598999 1 21.7056 ? 299 A 1 +ATOM 2375 C CG1 . VAL A . . ? 30.0639992 -13.7200003 69.6539993 1 24.6193 ? 299 A 1 +ATOM 2376 C CG2 . VAL A . . ? 31.3069992 -15.8699999 69.8249969 1 23.2239 ? 299 A 1 +ATOM 2377 C C . VAL A . . ? 30.8239994 -13.0340004 72.447998 1 18.3324 ? 299 A 1 +ATOM 2378 O O . VAL A . . ? 29.9400005 -13.3240004 73.2679977 1 19.0503 ? 299 A 1 +ATOM 2379 N N . TYR A . . ? 31.1499996 -11.7880001 72.1230011 1 15.2921 ? 300 A 1 +ATOM 2380 C CA . TYR A . . ? 30.4869995 -10.6300001 72.685997 1 17.0635 ? 300 A 1 +ATOM 2381 C CB . TYR A . . ? 31.4580002 -9.85999966 73.538002 1 17.1891 ? 300 A 1 +ATOM 2382 C CG . TYR A . . ? 31.875 -10.5979996 74.7720032 1 16.0491 ? 300 A 1 +ATOM 2383 C CD1 . TYR A . . ? 31.0039997 -10.7469997 75.8399963 1 20.1144 ? 300 A 1 +ATOM 2384 C CD2 . TYR A . . ? 33.1069984 -11.2360001 74.8430023 1 18.4454 ? 300 A 1 +ATOM 2385 C CE1 . TYR A . . ? 31.3619995 -11.4720001 76.961998 1 23.7594 ? 300 A 1 +ATOM 2386 C CE2 . TYR A . . ? 33.473999 -11.9799995 75.9690018 1 19.9888 ? 300 A 1 +ATOM 2387 C CZ . TYR A . . ? 32.5929985 -12.0900002 77.0250015 1 23.1635 ? 300 A 1 +ATOM 2388 O OH . TYR A . . ? 32.9070015 -12.8219995 78.1679993 1 22.9234 ? 300 A 1 +ATOM 2389 C C . TYR A . . ? 29.9640007 -9.71399975 71.5920029 1 20.3186 ? 300 A 1 +ATOM 2390 O O . TYR A . . ? 30.7490005 -9.17500019 70.7979965 1 19.1371 ? 300 A 1 +ATOM 2391 N N . LYS A . . ? 28.6459999 -9.59899998 71.5179977 1 19.4964 ? 301 A 1 +ATOM 2392 C CA . LYS A . . ? 27.9729996 -8.875 70.4280014 1 20.2275 ? 301 A 1 +ATOM 2393 C CB . LYS A . . ? 26.9969997 -9.88899994 69.7730026 1 22.9476 ? 301 A 1 +ATOM 2394 C CG . LYS A . . ? 25.9950008 -9.2840004 68.810997 1 34.4649 ? 301 A 1 +ATOM 2395 C CD . LYS A . . ? 24.9230003 -10.2600002 68.2979965 1 38.2687 ? 301 A 1 +ATOM 2396 C CE . LYS A . . ? 24.3460007 -9.63799953 66.9779968 1 50.2416 ? 301 A 1 +ATOM 2397 N NZ . LYS A . . ? 23.1749992 -10.3850002 66.427002 1 62.2961 ? 301 A 1 +ATOM 2398 C C . LYS A . . ? 27.2000008 -7.67600012 70.9860001 1 19.231 ? 301 A 1 +ATOM 2399 O O . LYS A . . ? 26.3710003 -7.85599995 71.9069977 1 19.0667 ? 301 A 1 +ATOM 2400 N N . PHE A . . ? 27.4370003 -6.47599983 70.4459991 1 16.219 ? 302 A 1 +ATOM 2401 C CA . PHE A . . ? 26.6030006 -5.3119998 70.6790009 1 15.719 ? 302 A 1 +ATOM 2402 C CB . PHE A . . ? 27.3700008 -4.04899979 70.677002 1 17.0015 ? 302 A 1 +ATOM 2403 C CG . PHE A . . ? 28.3789997 -3.93000007 71.7910004 1 19.2619 ? 302 A 1 +ATOM 2404 C CD1 . PHE A . . ? 28.0109997 -3.43600011 73.026001 1 21.8418 ? 302 A 1 +ATOM 2405 C CD2 . PHE A . . ? 29.6660004 -4.35400009 71.6090012 1 23.8873 ? 302 A 1 +ATOM 2406 C CE1 . PHE A . . ? 28.9680004 -3.31800008 74.0619965 1 25.0834 ? 302 A 1 +ATOM 2407 C CE2 . PHE A . . ? 30.618 -4.24700022 72.6549988 1 28.0781 ? 302 A 1 +ATOM 2408 C CZ . PHE A . . ? 30.2490005 -3.72199988 73.8619995 1 23.9245 ? 302 A 1 +ATOM 2409 C C . PHE A . . ? 25.5599995 -5.23000002 69.5459976 1 18.0496 ? 302 A 1 +ATOM 2410 O O . PHE A . . ? 25.9330006 -5.01100016 68.3860016 1 20.8054 ? 302 A 1 +ATOM 2411 N N . SER A . . ? 24.2870007 -5.41200018 69.8509979 1 17.6416 ? 303 A 1 +ATOM 2412 C CA . SER A . . ? 23.2460003 -5.38000011 68.8219986 1 19.2406 ? 303 A 1 +ATOM 2413 C CB . SER A . . ? 22.6949997 -6.80299997 68.5879974 1 20.0545 ? 303 A 1 +ATOM 2414 O OG . SER A . . ? 21.8460007 -7.19299984 69.6569977 1 22.7683 ? 303 A 1 +ATOM 2415 C C . SER A . . ? 22.125 -4.46099997 69.2750015 1 20.2317 ? 303 A 1 +ATOM 2416 O O . SER A . . ? 22.1639996 -3.9230001 70.3789978 1 21.4893 ? 303 A 1 +ATOM 2417 N N . ASP A . . ? 21.0569992 -4.40799999 68.4960022 1 19.6551 ? 304 A 1 +ATOM 2418 C CA . ASP A . . ? 19.9029999 -3.63700008 68.8970032 1 20.5578 ? 304 A 1 +ATOM 2419 C CB . ASP A . . ? 19.0979996 -3.19899988 67.6719971 1 25.9261 ? 304 A 1 +ATOM 2420 C CG . ASP A . . ? 18.4249992 -4.27699995 66.8850021 1 32.2623 ? 304 A 1 +ATOM 2421 O OD1 . ASP A . . ? 18.1790009 -5.34800005 67.4629974 1 35.0053 ? 304 A 1 +ATOM 2422 O OD2 . ASP A . . ? 18.1369991 -4.03599977 65.6179962 1 35.2176 ? 304 A 1 +ATOM 2423 C C . ASP A . . ? 19.0680008 -4.3210001 69.9889984 1 19.9981 ? 304 A 1 +ATOM 2424 O O . ASP A . . ? 18.2089996 -3.69000006 70.564003 1 21.3207 ? 304 A 1 +ATOM 2425 N N . GLU A . . ? 19.4309998 -5.55100012 70.3710022 1 21.278 ? 305 A 1 +ATOM 2426 C CA . GLU A . . ? 18.7439995 -6.23999977 71.4550018 1 24.2341 ? 305 A 1 +ATOM 2427 C CB . GLU A . . ? 18.0599995 -7.50699997 70.8779984 1 27.8997 ? 305 A 1 +ATOM 2428 C CG . GLU A . . ? 16.7590008 -7.171 70.2099991 1 35.944 ? 305 A 1 +ATOM 2429 C CD . GLU A . . ? 16.0279999 -8.36999989 69.6399994 1 44.4383 ? 305 A 1 +ATOM 2430 O OE1 . GLU A . . ? 16.3799992 -9.52000046 69.9810028 1 46.6038 ? 305 A 1 +ATOM 2431 O OE2 . GLU A . . ? 15.1049995 -8.15699959 68.8339996 1 47.2313 ? 305 A 1 +ATOM 2432 C C . GLU A . . ? 19.6410007 -6.65100002 72.6399994 1 24.2913 ? 305 A 1 +ATOM 2433 O O . GLU A . . ? 19.1410007 -6.9369998 73.7109985 1 29.0261 ? 305 A 1 +ATOM 2434 N N . GLU A . . ? 20.9470005 -6.66599989 72.4570007 1 22.6918 ? 306 A 1 +ATOM 2435 C CA . GLU A . . ? 21.8770008 -7.1869998 73.4509964 1 26.7756 ? 306 A 1 +ATOM 2436 C CB . GLU A . . ? 22.4449997 -8.59000015 73.0159988 1 37.0279 ? 306 A 1 +ATOM 2437 C CG . GLU A . . ? 21.3220005 -9.60700035 72.8150024 1 54.2192 ? 306 A 1 +ATOM 2438 C CD . GLU A . . ? 21.7269993 -11.0129995 72.4100037 1 57.6141 ? 306 A 1 +ATOM 2439 O OE1 . GLU A . . ? 22.8619995 -11.2049999 71.9199982 1 50.8848 ? 306 A 1 +ATOM 2440 O OE2 . GLU A . . ? 20.9029999 -11.9350004 72.6100006 1 87.0899 ? 306 A 1 +ATOM 2441 C C . GLU A . . ? 23.052 -6.24599981 73.6500015 1 21.8406 ? 306 A 1 +ATOM 2442 O O . GLU A . . ? 23.5830002 -5.68499994 72.7009964 1 19.9463 ? 306 A 1 +ATOM 2443 N N . ARG A . . ? 23.5289993 -6.16699982 74.8990021 1 20.3794 ? 307 A 1 +ATOM 2444 C CA . ARG A . . ? 24.6690006 -5.329 75.2080002 1 23.0773 ? 307 A 1 +ATOM 2445 C CB . ARG A . . ? 24.1660004 -4.06899977 75.822998 1 27.2479 ? 307 A 1 +ATOM 2446 C CG . ARG A . . ? 25.3630009 -3.26699996 76.3180008 1 44.2307 ? 307 A 1 +ATOM 2447 C CD . ARG A . . ? 25.0209999 -1.88999999 76.4440002 1 48.7017 ? 307 A 1 +ATOM 2448 N NE . ARG A . . ? 24.5030003 -1.45500004 75.1620026 1 59.2124 ? 307 A 1 +ATOM 2449 C CZ . ARG A . . ? 24.0100002 -0.257999986 74.9509964 1 52.8186 ? 307 A 1 +ATOM 2450 N NH1 . ARG A . . ? 23.9500008 0.637000024 75.9250031 1 42.6661 ? 307 A 1 +ATOM 2451 N NH2 . ARG A . . ? 23.6049995 0.063000001 73.7269974 1 45.3773 ? 307 A 1 +ATOM 2452 C C . ARG A . . ? 25.5009995 -6.09000015 76.2330017 1 27.631 ? 307 A 1 +ATOM 2453 O O . ARG A . . ? 25.0340004 -6.31099987 77.3320007 1 29.1845 ? 307 A 1 +ATOM 2454 N N . PRO A . . ? 26.7040005 -6.56099987 75.9329987 1 21.0872 ? 308 A 1 +ATOM 2455 C CA . PRO A . . ? 27.5060005 -7.23000002 76.9530029 1 22.2183 ? 308 A 1 +ATOM 2456 C CB . PRO A . . ? 28.6709995 -7.7750001 76.1529999 1 25.8863 ? 308 A 1 +ATOM 2457 C CG . PRO A . . ? 28.7840004 -6.86399984 75.0240021 1 32.328 ? 308 A 1 +ATOM 2458 C CD . PRO A . . ? 27.3570004 -6.55600023 74.6190033 1 27.7008 ? 308 A 1 +ATOM 2459 C C . PRO A . . ? 28.0459995 -6.27899981 78.0220032 1 20.2481 ? 308 A 1 +ATOM 2460 O O . PRO A . . ? 28.1660004 -5.08099985 77.7919998 1 17.5559 ? 308 A 1 +ATOM 2461 N N . ALA A . . ? 28.4500008 -6.85599995 79.151001 1 20.3208 ? 309 A 1 +ATOM 2462 C CA . ALA A . . ? 29.1790009 -6.10300016 80.1709976 1 22.1229 ? 309 A 1 +ATOM 2463 C CB . ALA A . . ? 29.0930004 -6.85699987 81.4970016 1 22.2212 ? 309 A 1 +ATOM 2464 C C . ALA A . . ? 30.6389999 -5.91499996 79.7910004 1 14.392 ? 309 A 1 +ATOM 2465 O O . ALA A . . ? 31.3360004 -6.88399982 79.4420013 1 14.4297 ? 309 A 1 +ATOM 2466 N N . ILE A . . ? 31.1800003 -4.68900013 79.9199982 1 14.7652 ? 310 A 1 +ATOM 2467 C CA . ILE A . . ? 32.5769997 -4.51499987 79.5910034 1 14.345 ? 310 A 1 +ATOM 2468 C CB . ILE A . . ? 32.9710007 -3.01699996 79.5660019 1 19.2 ? 310 A 1 +ATOM 2469 C CG1 . ILE A . . ? 34.3829994 -2.78200006 79.1549988 1 18.2059 ? 310 A 1 +ATOM 2470 C CG2 . ILE A . . ? 32.723999 -2.36899996 80.9290009 1 23.6201 ? 310 A 1 +ATOM 2471 C CD1 . ILE A . . ? 34.7470016 -3.25699997 77.8089981 1 28.2527 ? 310 A 1 +ATOM 2472 C C . ILE A . . ? 33.4939995 -5.30499983 80.5130005 1 13.1141 ? 310 A 1 +ATOM 2473 O O . ILE A . . ? 34.5219994 -5.79500008 80.0889969 1 14.6364 ? 310 A 1 +ATOM 2474 N N . SER A . . ? 33.0769997 -5.47200012 81.7649994 1 13.6948 ? 311 A 1 +ATOM 2475 C CA . SER A . . ? 33.8889999 -6.23999977 82.6930008 1 14.6172 ? 311 A 1 +ATOM 2476 C CB . SER A . . ? 33.3160019 -6.20699978 84.0849991 1 14.614 ? 311 A 1 +ATOM 2477 O OG . SER A . . ? 32.0250015 -6.8130002 84.1740036 1 16.8756 ? 311 A 1 +ATOM 2478 C C . SER A . . ? 34.0509987 -7.68900013 82.2409973 1 18.1969 ? 311 A 1 +ATOM 2479 O O . SER A . . ? 35.0719986 -8.28299999 82.5 1 15.5238 ? 311 A 1 +ATOM 2480 N N . GLU A . . ? 33.0209999 -8.24499989 81.598999 1 15.3751 ? 312 A 1 +ATOM 2481 C CA . GLU A . . ? 33.1150017 -9.60900021 81.1039963 1 17.8564 ? 312 A 1 +ATOM 2482 C CB . GLU A . . ? 31.7310009 -10.1700001 80.8119965 1 18.9738 ? 312 A 1 +ATOM 2483 C CG . GLU A . . ? 30.9249992 -10.3199997 82.0559998 1 27.393 ? 312 A 1 +ATOM 2484 C CD . GLU A . . ? 31.4720001 -11.3620005 83.0039978 1 33.1968 ? 312 A 1 +ATOM 2485 O OE1 . GLU A . . ? 31.8770008 -12.4320002 82.5179977 1 39.8556 ? 312 A 1 +ATOM 2486 O OE2 . GLU A . . ? 31.3789997 -11.1569996 84.2340012 1 46.9477 ? 312 A 1 +ATOM 2487 C C . GLU A . . ? 33.9819984 -9.77299976 79.8669968 1 16.7108 ? 312 A 1 +ATOM 2488 O O . GLU A . . ? 34.7229996 -10.7399998 79.7490005 1 17.51 ? 312 A 1 +ATOM 2489 N N . ILE A . . ? 33.9399986 -8.7840004 78.9769974 1 16.9501 ? 313 A 1 +ATOM 2490 C CA . ILE A . . ? 34.8460007 -8.76299953 77.8450012 1 16.8331 ? 313 A 1 +ATOM 2491 C CB . ILE A . . ? 34.5680008 -7.50299978 76.9960022 1 14.7581 ? 313 A 1 +ATOM 2492 C CG1 . ILE A . . ? 33.1850014 -7.59499979 76.375 1 18.3976 ? 313 A 1 +ATOM 2493 C CG2 . ILE A . . ? 35.6419983 -7.28100014 75.9120026 1 18.6905 ? 313 A 1 +ATOM 2494 C CD1 . ILE A . . ? 32.7439995 -6.40700006 75.5699997 1 16.193 ? 313 A 1 +ATOM 2495 C C . ILE A . . ? 36.2799988 -8.74400043 78.3539963 1 14.7565 ? 313 A 1 +ATOM 2496 O O . ILE A . . ? 37.1660004 -9.46000004 77.8789978 1 15.7919 ? 313 A 1 +ATOM 2497 N N . LEU A . . ? 36.5330009 -7.82299995 79.2900009 1 13.8011 ? 314 A 1 +ATOM 2498 C CA . LEU A . . ? 37.8969994 -7.64400005 79.7549973 1 14.5617 ? 314 A 1 +ATOM 2499 C CB . LEU A . . ? 37.9900017 -6.46199989 80.7559967 1 14.1025 ? 314 A 1 +ATOM 2500 C CG . LEU A . . ? 37.7939987 -5.09200001 80.1320038 1 18.5258 ? 314 A 1 +ATOM 2501 C CD1 . LEU A . . ? 37.7970009 -4.03599977 81.2020035 1 17.1216 ? 314 A 1 +ATOM 2502 C CD2 . LEU A . . ? 38.8619995 -4.74399996 79.1240005 1 19.8122 ? 314 A 1 +ATOM 2503 C C . LEU A . . ? 38.4690018 -8.90400028 80.4229965 1 15.1273 ? 314 A 1 +ATOM 2504 O O . LEU A . . ? 39.6269989 -9.26799965 80.211998 1 16.2177 ? 314 A 1 +ATOM 2505 N N . LYS A . . ? 37.6310005 -9.5710001 81.2020035 1 15.1118 ? 315 A 1 +ATOM 2506 C CA . LYS A . . ? 38.0050011 -10.8149996 81.8499985 1 16.6292 ? 315 A 1 +ATOM 2507 C CB . LYS A . . ? 36.8139992 -11.349 82.6399994 1 19.4311 ? 315 A 1 +ATOM 2508 C CG . LYS A . . ? 36.8860016 -12.7989998 82.9229965 1 31.9829 ? 315 A 1 +ATOM 2509 C CD . LYS A . . ? 35.6669998 -13.3000002 83.5719986 1 39.7026 ? 315 A 1 +ATOM 2510 C CE . LYS A . . ? 34.4379997 -13.302 82.7480011 1 55.1912 ? 315 A 1 +ATOM 2511 N NZ . LYS A . . ? 34.2669983 -14.5450001 82.0169983 1 56.8724 ? 315 A 1 +ATOM 2512 C C . LYS A . . ? 38.526001 -11.8830004 80.9020004 1 16.6171 ? 315 A 1 +ATOM 2513 O O . LYS A . . ? 39.3930016 -12.6759996 81.2839966 1 14.5735 ? 315 A 1 +ATOM 2514 N N . ASP A . . ? 37.9819984 -11.9130001 79.685997 1 15.7268 ? 316 A 1 +ATOM 2515 C CA . ASP A . . ? 38.3400002 -12.9499998 78.7350006 1 16.9302 ? 316 A 1 +ATOM 2516 C CB . ASP A . . ? 37.112999 -13.316 77.8450012 1 16.8273 ? 316 A 1 +ATOM 2517 C CG . ASP A . . ? 36.1819992 -14.3009996 78.6009979 1 22.9352 ? 316 A 1 +ATOM 2518 O OD1 . ASP A . . ? 36.6910019 -15.2749996 79.1880035 1 23.3405 ? 316 A 1 +ATOM 2519 O OD2 . ASP A . . ? 34.9710007 -14.0880003 78.5960007 1 25.373 ? 316 A 1 +ATOM 2520 C C . ASP A . . ? 39.5340004 -12.677 77.8349991 1 16.9007 ? 316 A 1 +ATOM 2521 O O . ASP A . . ? 40.0149994 -13.6169996 77.197998 1 18.7718 ? 316 A 1 +ATOM 2522 N N . ILE A . . ? 40.1030006 -11.4750004 77.9189987 1 15.7048 ? 317 A 1 +ATOM 2523 C CA . ILE A . . ? 41.2089996 -11.1199999 77.0469971 1 18.2272 ? 317 A 1 +ATOM 2524 C CB . ILE A . . ? 41.4210014 -9.60499954 76.947998 1 15.6068 ? 317 A 1 +ATOM 2525 C CG1 . ILE A . . ? 40.2179985 -8.73600006 76.447998 1 25.3094 ? 317 A 1 +ATOM 2526 C CG2 . ILE A . . ? 42.6590004 -9.23799992 76.1090012 1 14.8556 ? 317 A 1 +ATOM 2527 C CD1 . ILE A . . ? 39.7000008 -9.06099987 75.3539963 1 27.9004 ? 317 A 1 +ATOM 2528 C C . ILE A . . ? 42.4910011 -11.8479996 77.4300003 1 18.6037 ? 317 A 1 +ATOM 2529 O O . ILE A . . ? 43.1850014 -12.3760004 76.5449982 1 15.9708 ? 317 A 1 +ATOM 2530 N N . PRO A . . ? 42.9379997 -11.8459997 78.7200012 1 15.5799 ? 318 A 1 +ATOM 2531 C CA . PRO A . . ? 44.2830009 -12.3219995 79.052002 1 17.0164 ? 318 A 1 +ATOM 2532 C CB . PRO A . . ? 44.3089981 -12.2700005 80.5910034 1 19.9019 ? 318 A 1 +ATOM 2533 C CG . PRO A . . ? 43.3650017 -11.2010002 80.9540024 1 18.7302 ? 318 A 1 +ATOM 2534 C CD . PRO A . . ? 42.2449989 -11.2779999 79.8799973 1 15.1209 ? 318 A 1 +ATOM 2535 C C . PRO A . . ? 44.6230011 -13.7270002 78.5879974 1 17.7154 ? 318 A 1 +ATOM 2536 O O . PRO A . . ? 45.7459984 -13.9630003 78.0810013 1 18.9113 ? 318 A 1 +ATOM 2537 N N . ASP A . . ? 43.6380005 -14.6350002 78.6650009 1 16.8871 ? 319 A 1 +ATOM 2538 C CA . ASP A . . ? 43.9129982 -16.0109997 78.2789993 1 17.5907 ? 319 A 1 +ATOM 2539 C CB . ASP A . . ? 43.4799995 -16.9990005 79.3249969 1 20.5911 ? 319 A 1 +ATOM 2540 C CG . ASP A . . ? 42.012001 -17.1630001 79.4820023 1 27.6612 ? 319 A 1 +ATOM 2541 O OD1 . ASP A . . ? 41.2900009 -16.2709999 79.0630035 1 27.8601 ? 319 A 1 +ATOM 2542 O OD2 . ASP A . . ? 41.5859985 -18.2000008 80.0400009 1 31.5979 ? 319 A 1 +ATOM 2543 C C . ASP A . . ? 43.4339981 -16.3729992 76.8659973 1 17.9476 ? 319 A 1 +ATOM 2544 O O . ASP A . . ? 43.5050011 -17.5209999 76.461998 1 19.1766 ? 319 A 1 +ATOM 2545 N N . SER A . . ? 43.0089989 -15.3690004 76.1029968 1 18.2726 ? 320 A 1 +ATOM 2546 C CA . SER A . . ? 42.6889992 -15.5839996 74.7099991 1 19.3447 ? 320 A 1 +ATOM 2547 C CB . SER A . . ? 41.9630013 -14.3640003 74.1719971 1 19.3523 ? 320 A 1 +ATOM 2548 O OG . SER A . . ? 40.6640015 -14.2600002 74.7149963 1 18.5514 ? 320 A 1 +ATOM 2549 C C . SER A . . ? 43.9729996 -15.79 73.9240036 1 18.9024 ? 320 A 1 +ATOM 2550 O O . SER A . . ? 44.9049988 -15.007 74.0950012 1 19.8056 ? 320 A 1 +ATOM 2551 N N . GLU A . . ? 43.9690018 -16.7590008 73.0199966 1 18.6001 ? 321 A 1 +ATOM 2552 C CA . GLU A . . ? 45.0349998 -16.8850002 72.0339966 1 22.3185 ? 321 A 1 +ATOM 2553 C CB . GLU A . . ? 44.9459991 -18.1830006 71.2440033 1 23.1557 ? 321 A 1 +ATOM 2554 C CG . GLU A . . ? 45.394001 -19.4220009 71.9810028 1 33.7192 ? 321 A 1 +ATOM 2555 C CD . GLU A . . ? 45.8409996 -20.5540009 71.064003 1 43.7713 ? 321 A 1 +ATOM 2556 O OE1 . GLU A . . ? 47.0219994 -20.5279999 70.6419983 1 55.1293 ? 321 A 1 +ATOM 2557 O OE2 . GLU A . . ? 45.0060005 -21.4290009 70.7229996 1 48.968 ? 321 A 1 +ATOM 2558 C C . GLU A . . ? 45.0499992 -15.7259998 71.0360031 1 23.4961 ? 321 A 1 +ATOM 2559 O O . GLU A . . ? 46.1290016 -15.3380003 70.5400009 1 22.1146 ? 321 A 1 +ATOM 2560 N N . ALA A . . ? 43.8440018 -15.2320004 70.7180023 1 21.2398 ? 322 A 1 +ATOM 2561 C CA . ALA A . . ? 43.6500015 -14.1920004 69.7269974 1 18.8058 ? 322 A 1 +ATOM 2562 C CB . ALA A . . ? 43.6689987 -14.8430004 68.3479996 1 21.8227 ? 322 A 1 +ATOM 2563 C C . ALA A . . ? 42.3170013 -13.5019999 69.947998 1 20.5998 ? 322 A 1 +ATOM 2564 O O . ALA A . . ? 41.4539986 -14.0640001 70.6309967 1 18.3564 ? 322 A 1 +ATOM 2565 N N . LEU A . . ? 42.1739998 -12.309 69.3470001 1 18.9939 ? 323 A 1 +ATOM 2566 C CA . LEU A . . ? 40.9459991 -11.5349998 69.336998 1 18.7887 ? 323 A 1 +ATOM 2567 C CB . LEU A . . ? 41.1399994 -10.1619997 70.0130005 1 17.787 ? 323 A 1 +ATOM 2568 C CG . LEU A . . ? 41.7330017 -10.1350002 71.4420013 1 20.6201 ? 323 A 1 +ATOM 2569 C CD1 . LEU A . . ? 41.7840004 -8.68799973 71.9530029 1 22.8231 ? 323 A 1 +ATOM 2570 C CD2 . LEU A . . ? 40.9430008 -10.96 72.387001 1 23.9883 ? 323 A 1 +ATOM 2571 C C . LEU A . . ? 40.5079994 -11.3100004 67.8880005 1 21.9539 ? 323 A 1 +ATOM 2572 O O . LEU A . . ? 41.3530006 -11.1619997 66.9950027 1 19.7526 ? 323 A 1 +ATOM 2573 N N . ILE A . . ? 39.1879997 -11.2379999 67.6800003 1 17.2353 ? 324 A 1 +ATOM 2574 C CA . ILE A . . ? 38.6290016 -10.8290005 66.3990021 1 18.4937 ? 324 A 1 +ATOM 2575 C CB . ILE A . . ? 37.9220009 -12.007 65.6729965 1 22.5986 ? 324 A 1 +ATOM 2576 C CG1 . ILE A . . ? 38.9160004 -13.1409998 65.3600006 1 24.7011 ? 324 A 1 +ATOM 2577 C CG2 . ILE A . . ? 37.2000008 -11.5080004 64.4349976 1 21.2696 ? 324 A 1 +ATOM 2578 C CD1 . ILE A . . ? 38.2729988 -14.2819996 64.677002 1 30.4154 ? 324 A 1 +ATOM 2579 C C . ILE A . . ? 37.6479988 -9.71399975 66.7009964 1 20.3882 ? 324 A 1 +ATOM 2580 O O . ILE A . . ? 36.7929993 -9.85999966 67.5849991 1 19.2095 ? 324 A 1 +ATOM 2581 N N . PHE A . . ? 37.8079987 -8.59000015 65.9919968 1 18.5227 ? 325 A 1 +ATOM 2582 C CA . PHE A . . ? 36.8909988 -7.48199987 66.0979996 1 19.5779 ? 325 A 1 +ATOM 2583 C CB . PHE A . . ? 37.6500015 -6.16400003 66.3050003 1 21.3113 ? 325 A 1 +ATOM 2584 C CG . PHE A . . ? 38.4080009 -6.09800005 67.6070023 1 21.2288 ? 325 A 1 +ATOM 2585 C CD1 . PHE A . . ? 37.757 -5.85599995 68.788002 1 25.3582 ? 325 A 1 +ATOM 2586 C CD2 . PHE A . . ? 39.7659988 -6.33199978 67.6409988 1 26.4634 ? 325 A 1 +ATOM 2587 C CE1 . PHE A . . ? 38.4490013 -5.79300022 69.9749985 1 28.7715 ? 325 A 1 +ATOM 2588 C CE2 . PHE A . . ? 40.4780006 -6.27699995 68.8570023 1 26.5389 ? 325 A 1 +ATOM 2589 C CZ . PHE A . . ? 39.8129997 -6.03000021 70.0090027 1 24.5714 ? 325 A 1 +ATOM 2590 C C . PHE A . . ? 36.0979996 -7.34200001 64.810997 1 21.1244 ? 325 A 1 +ATOM 2591 O O . PHE A . . ? 36.6559982 -7.47399998 63.7169991 1 21.9153 ? 325 A 1 +ATOM 2592 N N . GLY A . . ? 34.8079987 -7.05299997 64.961998 1 18.5083 ? 326 A 1 +ATOM 2593 C CA . GLY A . . ? 33.9370003 -6.70699978 63.8580017 1 19.6724 ? 326 A 1 +ATOM 2594 C C . GLY A . . ? 33.3699989 -5.31899977 64.1119995 1 21.0903 ? 326 A 1 +ATOM 2595 O O . GLY A . . ? 32.7270012 -5.10400009 65.1320038 1 20.6039 ? 326 A 1 +ATOM 2596 N N . VAL A . . ? 33.5900002 -4.38999987 63.1790009 1 20.3877 ? 327 A 1 +ATOM 2597 C CA . VAL A . . ? 33.3380013 -2.98399997 63.4339981 1 24.0883 ? 327 A 1 +ATOM 2598 C CB . VAL A . . ? 34.7130013 -2.25500011 63.4430008 1 33.4936 ? 327 A 1 +ATOM 2599 C CG1 . VAL A . . ? 34.5740013 -0.819999993 63.9119987 1 39.1825 ? 327 A 1 +ATOM 2600 C CG2 . VAL A . . ? 35.7190018 -3.02399993 64.2919998 1 34.9147 ? 327 A 1 +ATOM 2601 C C . VAL A . . ? 32.4059982 -2.34800005 62.3989983 1 24.4247 ? 327 A 1 +ATOM 2602 O O . VAL A . . ? 32.6730003 -2.37700009 61.1889992 1 24.7125 ? 327 A 1 +ATOM 2603 N N A SER A . . ? 31.3430004 -1.67299998 62.8740005 0.5 25.3656 ? 328 A 1 +ATOM 2604 N N B SER A . . ? 31.2399998 -1.926 62.8889999 0.5 21.9752 ? 328 A 1 +ATOM 2605 C CA A SER A . . ? 30.5750008 -0.727999985 62.0680008 0.5 32.0544 ? 328 A 1 +ATOM 2606 C CA B SER A . . ? 30.3050003 -1.148 62.1139984 0.5 24.0652 ? 328 A 1 +ATOM 2607 C C A SER A . . ? 31.2369995 0.651000023 61.9850006 0.5 35.323 ? 328 A 1 +ATOM 2608 C C B SER A . . ? 30.8619995 0.261000007 61.9210014 0.5 25.2375 ? 328 A 1 +ATOM 2609 O O A SER A . . ? 31.7819996 1.14100003 62.9729996 0.5 32.2923 ? 328 A 1 +ATOM 2610 O O B SER A . . ? 31.4300003 0.869000018 62.8390007 0.5 24.2545 ? 328 A 1 +ATOM 2611 C CB A SER A . . ? 29.1779995 -0.509000003 62.6629982 0.5 31.7719 ? 328 A 1 +ATOM 2612 C CB B SER A . . ? 28.9589996 -1.12399995 62.8269997 0.5 25.0796 ? 328 A 1 +ATOM 2613 O OG A SER A . . ? 28.3069992 -1.60899997 62.4319992 0.5 34.4815 ? 328 A 1 +ATOM 2614 O OG B SER A . . ? 28.4470005 -2.44899988 62.8849983 0.5 24.4765 ? 328 A 1 +ATOM 2615 N N A THR A . . ? 31.1340008 1.31099999 60.8300018 0.5 35.777 ? 329 A 1 +ATOM 2616 N N B THR A . . ? 30.7019997 0.771000028 60.7099991 0.5 22.5754 ? 329 A 1 +ATOM 2617 C CA A THR A . . ? 31.4610004 2.73300004 60.7560005 0.5 38.2824 ? 329 A 1 +ATOM 2618 C CA B THR A . . ? 31.2080002 2.09200001 60.3839989 0.5 24.0799 ? 329 A 1 +ATOM 2619 C C A THR A . . ? 30.2749996 3.52600002 61.2919998 0.5 32.9828 ? 329 A 1 +ATOM 2620 C C B THR A . . ? 30.059 2.92700005 59.8269997 0.5 23.6411 ? 329 A 1 +ATOM 2621 O O A THR A . . ? 29.1340008 3.08800006 61.1739998 0.5 39.3569 ? 329 A 1 +ATOM 2622 O O B THR A . . ? 29.4309998 3.67600012 60.5690002 0.5 22.3211 ? 329 A 1 +ATOM 2623 C CB A THR A . . ? 31.8150005 3.21199989 59.3380013 0.5 41.7392 ? 329 A 1 +ATOM 2624 C CB B THR A . . ? 32.4650002 1.98399997 59.4749985 0.5 25.3323 ? 329 A 1 +ATOM 2625 O OG1 A THR A . . ? 30.7169991 2.91199994 58.4630013 0.5 54.8282 ? 329 A 1 +ATOM 2626 O OG1 B THR A . . ? 32.0929985 1.449 58.2179985 0.5 25.3393 ? 329 A 1 +ATOM 2627 C CG2 A THR A . . ? 33.0970001 2.60599995 58.8460007 0.5 45.1063 ? 329 A 1 +ATOM 2628 C CG2 B THR A . . ? 33.5880013 1.11300004 60.0960007 0.5 24.483 ? 329 A 1 +ATOM 2629 N N A TYR A . . ? 30.552 4.671 61.9210014 0.5 31.8506 ? 330 A 1 +ATOM 2630 N N B TYR A . . ? 29.7819996 2.80200005 58.5200005 0.5 24.7463 ? 330 A 1 +ATOM 2631 C CA A TYR A . . ? 29.4920006 5.53200006 62.4339981 0.5 34.017 ? 330 A 1 +ATOM 2632 C CA B TYR A . . ? 28.7849998 3.61999989 57.8610001 0.5 26.4527 ? 330 A 1 +ATOM 2633 C C A TYR A . . ? 29.948 6.98899984 62.4039993 0.5 34.8573 ? 330 A 1 +ATOM 2634 C C B TYR A . . ? 29.1569996 5.10099983 57.9469986 0.5 28.3905 ? 330 A 1 +ATOM 2635 O O A TYR A . . ? 30.9790001 7.30999994 62.987999 0.5 36.7519 ? 330 A 1 +ATOM 2636 O O B TYR A . . ? 30.0380001 5.55600023 57.2109985 0.5 29.5715 ? 330 A 1 +ATOM 2637 C CB A TYR A . . ? 29.1219997 5.08799982 63.8549995 0.5 30.2983 ? 330 A 1 +ATOM 2638 C CB B TYR A . . ? 27.3630009 3.296 58.4049988 0.5 25.1482 ? 330 A 1 +ATOM 2639 C CG A TYR A . . ? 27.9669991 5.79799986 64.5169983 0.5 30.0481 ? 330 A 1 +ATOM 2640 C CG B TYR A . . ? 27.0650005 1.80999994 58.2989998 0.5 24.3307 ? 330 A 1 +ATOM 2641 C CD1 A TYR A . . ? 26.6620007 5.41599989 64.2669983 0.5 33.0269 ? 330 A 1 +ATOM 2642 C CD1 B TYR A . . ? 26.7339993 1.23800004 57.0870018 0.5 25.5153 ? 330 A 1 +ATOM 2643 C CD2 A TYR A . . ? 28.1779995 6.85500002 65.4039993 0.5 31.8648 ? 330 A 1 +ATOM 2644 C CD2 B TYR A . . ? 27.1410007 0.98299998 59.4059982 0.5 22.535 ? 330 A 1 +ATOM 2645 C CE1 A TYR A . . ? 25.5860004 6.05700016 64.875 0.5 33.6651 ? 330 A 1 +ATOM 2646 C CE1 B TYR A . . ? 26.4950008 -0.119999997 56.9659996 0.5 24.8262 ? 330 A 1 +ATOM 2647 C CE2 A TYR A . . ? 27.1100006 7.48600006 66.0469971 0.5 31.9789 ? 330 A 1 +ATOM 2648 C CE2 B TYR A . . ? 26.9009991 -0.393000007 59.2999992 0.5 22.6246 ? 330 A 1 +ATOM 2649 C CZ A TYR A . . ? 25.8129997 7.08500004 65.7699966 0.5 36.2863 ? 330 A 1 +ATOM 2650 C CZ B TYR A . . ? 26.5349998 -0.925999999 58.0660019 0.5 23.667 ? 330 A 1 +ATOM 2651 O OH A TYR A . . ? 24.6949997 7.67600012 66.3130035 0.5 35.6151 ? 330 A 1 +ATOM 2652 O OH B TYR A . . ? 26.2989998 -2.2750001 57.9220009 0.5 24.3984 ? 330 A 1 +ATOM 2653 N N A GLU A . . ? 29.1800003 7.84700012 61.7169991 0.5 35.4925 ? 331 A 1 +ATOM 2654 N N B GLU A . . ? 28.4449997 5.85699987 58.7840004 0.5 28.148 ? 331 A 1 +ATOM 2655 C CA A GLU A . . ? 29.5370007 9.23999977 61.473999 0.5 37.8489 ? 331 A 1 +ATOM 2656 C CA B GLU A . . ? 28.6140003 7.296 58.8429985 0.5 32.1621 ? 331 A 1 +ATOM 2657 C C A GLU A . . ? 30.9610004 9.33699989 60.9319992 0.5 42.4256 ? 331 A 1 +ATOM 2658 C C B GLU A . . ? 29.8810005 7.7420001 59.5800018 0.5 31.5455 ? 331 A 1 +ATOM 2659 O O A GLU A . . ? 31.2530003 8.75 59.8959999 0.5 44.8975 ? 331 A 1 +ATOM 2660 O O B GLU A . . ? 30.3810005 8.85999966 59.3860016 0.5 32.8038 ? 331 A 1 +ATOM 2661 C CB A GLU A . . ? 29.3519993 10.1009998 62.7340012 0.5 35.8609 ? 331 A 1 +ATOM 2662 C CB B GLU A . . ? 27.3700008 7.91099977 59.4959984 0.5 35.0476 ? 331 A 1 +ATOM 2663 C CG A GLU A . . ? 27.9029999 10.2860003 63.1080017 0.5 36.043 ? 331 A 1 +ATOM 2664 C CG B GLU A . . ? 26.7539997 7.16499996 60.6399994 0.5 33.9665 ? 331 A 1 +ATOM 2665 C CD A GLU A . . ? 27.6340008 10.7410002 64.5279999 0.5 36.4116 ? 331 A 1 +ATOM 2666 C CD B GLU A . . ? 26.0709991 5.82600021 60.3650017 0.5 37.601 ? 331 A 1 +ATOM 2667 O OE1 A GLU A . . ? 28.5879993 10.8380003 65.3300018 0.5 32.7236 ? 331 A 1 +ATOM 2668 O OE1 B GLU A . . ? 26.7800007 4.85699987 60.0110016 0.5 49.8284 ? 331 A 1 +ATOM 2669 O OE2 A GLU A . . ? 26.4540005 10.9989996 64.8399963 0.5 37.0965 ? 331 A 1 +ATOM 2670 O OE2 B GLU A . . ? 24.8320007 5.72599983 60.5349998 0.5 34.4781 ? 331 A 1 +ATOM 2671 N N A ALA A . . ? 31.8309994 10.0629997 61.6419983 0.5 41.5847 ? 332 A 1 +ATOM 2672 N N B ALA A . . ? 30.3850002 6.85200024 60.4210014 0.5 28.8126 ? 332 A 1 +ATOM 2673 C CA A ALA A . . ? 33.2330017 10.1700001 61.2669983 0.5 46.0313 ? 332 A 1 +ATOM 2674 C CA B ALA A . . ? 31.5030003 7.16599989 61.3019981 0.5 28.9458 ? 332 A 1 +ATOM 2675 C C A ALA A . . ? 34.1949997 9.20699978 61.9799995 0.5 43.5373 ? 332 A 1 +ATOM 2676 C C B ALA A . . ? 32.4900017 6.00199986 61.2939987 0.5 27.7126 ? 332 A 1 +ATOM 2677 O O A ALA A . . ? 35.4150009 9.3409996 61.8569984 0.5 52.0157 ? 332 A 1 +ATOM 2678 O O B ALA A . . ? 32.1549988 4.92999983 60.8160019 0.5 31.4157 ? 332 A 1 +ATOM 2679 C CB A ALA A . . ? 33.6920013 11.6149998 61.4790001 0.5 46.8533 ? 332 A 1 +ATOM 2680 C CB B ALA A . . ? 30.993 7.41800022 62.7060013 0.5 28.0054 ? 332 A 1 +ATOM 2681 N N A GLU A . . ? 33.6619987 8.21100044 62.7000008 0.5 36.4471 ? 333 A 1 +ATOM 2682 N N B GLU A . . ? 33.6910019 6.17000008 61.8590012 0.5 26.2211 ? 333 A 1 +ATOM 2683 C CA A GLU A . . ? 34.487999 7.34800005 63.5330009 0.5 34.94 ? 333 A 1 +ATOM 2684 C CA B GLU A . . ? 34.6080017 5.03100014 61.9239998 0.5 26.6661 ? 333 A 1 +ATOM 2685 C C A GLU A . . ? 33.9570007 5.91800022 63.4850006 0.5 31.3222 ? 333 A 1 +ATOM 2686 C C B GLU A . . ? 34.4290009 4.09000015 63.1119995 0.5 24.3843 ? 333 A 1 +ATOM 2687 O O A GLU A . . ? 33.5880013 5.4460001 62.4160004 0.5 31.9087 ? 333 A 1 +ATOM 2688 O O B GLU A . . ? 34.5820007 2.87299991 62.9840012 0.5 25.1422 ? 333 A 1 +ATOM 2689 C CB A GLU A . . ? 34.487999 7.90100002 64.9179993 0.5 33.3088 ? 333 A 1 +ATOM 2690 C CB B GLU A . . ? 36.0709991 5.5079999 61.9099998 0.5 28.2196 ? 333 A 1 +ATOM 2691 C CG A GLU A . . ? 34.8059998 9.38099957 64.8960037 0.5 43.5154 ? 333 A 1 +ATOM 2692 C CG B GLU A . . ? 36.4869995 6.03299999 60.5649986 0.5 29.9298 ? 333 A 1 +ATOM 2693 C CD A GLU A . . ? 34.3720016 10.1079998 66.1490021 0.5 47.9223 ? 333 A 1 +ATOM 2694 C CD B GLU A . . ? 36.6580009 4.98899984 59.4790001 0.5 31.3785 ? 333 A 1 +ATOM 2695 O OE1 A GLU A . . ? 33.9819984 9.42099953 67.1190033 0.5 43.6231 ? 333 A 1 +ATOM 2696 O OE1 B GLU A . . ? 36.8450012 3.796 59.8079987 0.5 32.3451 ? 333 A 1 +ATOM 2697 O OE2 A GLU A . . ? 34.4029999 11.3599997 66.1520004 0.5 50.1308 ? 333 A 1 +ATOM 2698 O OE2 B GLU A . . ? 36.6349983 5.38000011 58.2939987 0.5 35.9623 ? 333 A 1 +ATOM 2699 N N A ILE A . . ? 33.9269981 5.23500013 64.6320038 0.5 27.6535 ? 334 A 1 +ATOM 2700 N N B ILE A . . ? 34.1199989 4.65600014 64.2799988 0.5 22.6679 ? 334 A 1 +ATOM 2701 C CA A ILE A . . ? 33.2939987 3.9289999 64.7180023 0.5 27.7713 ? 334 A 1 +ATOM 2702 C CA B ILE A . . ? 33.993 3.88400006 65.4970016 0.5 21.8101 ? 334 A 1 +ATOM 2703 C C A ILE A . . ? 32.1599998 3.99000001 65.7340012 0.5 24.3809 ? 334 A 1 +ATOM 2704 C C B ILE A . . ? 32.7859993 4.40100002 66.2740021 0.5 22.6732 ? 334 A 1 +ATOM 2705 O O A ILE A . . ? 31.9139996 5.02199984 66.3379974 0.5 25.2612 ? 334 A 1 +ATOM 2706 O O B ILE A . . ? 32.75 5.56899977 66.6790009 0.5 23.6923 ? 334 A 1 +ATOM 2707 C CB A ILE A . . ? 34.2439995 2.79299998 65.0350037 0.5 28.3757 ? 334 A 1 +ATOM 2708 C CB B ILE A . . ? 35.2719994 3.98699999 66.3539963 0.5 22.7637 ? 334 A 1 +ATOM 2709 C CG1 A ILE A . . ? 35.0060005 3.01799989 66.3570023 0.5 29.1874 ? 334 A 1 +ATOM 2710 C CG1 B ILE A . . ? 36.5419998 3.7349999 65.5199966 0.5 24.159 ? 334 A 1 +ATOM 2711 C CG2 A ILE A . . ? 35.1580009 2.58100009 63.8479996 0.5 29.1459 ? 334 A 1 +ATOM 2712 C CG2 B ILE A . . ? 35.1829987 3.06599998 67.5009995 0.5 22.7783 ? 334 A 1 +ATOM 2713 C CD1 A ILE A . . ? 35.8419991 1.82099998 66.788002 0.5 31.4912 ? 334 A 1 +ATOM 2714 C CD1 B ILE A . . ? 37.8769989 3.87599993 66.3659973 0.5 24.8023 ? 334 A 1 +ATOM 2715 N N A HIS A . . ? 31.4449997 2.88400006 65.8610001 0.5 23.2956 ? 335 A 1 +ATOM 2716 N N B HIS A . . ? 31.7740002 3.5480001 66.4039993 0.5 22.5555 ? 335 A 1 +ATOM 2717 C CA A HIS A . . ? 30.3379993 2.7750001 66.7979965 0.5 22.3782 ? 335 A 1 +ATOM 2718 C CA B HIS A . . ? 30.5489998 3.93000007 67.0859985 0.5 25.044 ? 335 A 1 +ATOM 2719 C C A HIS A . . ? 30.8069992 3.07500005 68.2200012 0.5 21.5766 ? 335 A 1 +ATOM 2720 C C B HIS A . . ? 30.7539997 3.9000001 68.5920029 0.5 22.3909 ? 335 A 1 +ATOM 2721 O O A HIS A . . ? 31.8840008 2.61199999 68.6179962 0.5 22.4564 ? 335 A 1 +ATOM 2722 O O B HIS A . . ? 31.7759991 3.40100002 69.098999 0.5 24.4868 ? 335 A 1 +ATOM 2723 C CB A HIS A . . ? 29.7999992 1.38199997 66.6500015 0.5 21.5176 ? 335 A 1 +ATOM 2724 C CB B HIS A . . ? 29.3899994 3.0150001 66.7249985 0.5 27.5013 ? 335 A 1 +ATOM 2725 C CG A HIS A . . ? 28.4780006 1.102 67.3079987 0.5 22.9591 ? 335 A 1 +ATOM 2726 C CG B HIS A . . ? 29.1480007 1.97800004 67.7730026 0.5 42.8241 ? 335 A 1 +ATOM 2727 N ND1 A HIS A . . ? 28.4029999 0.762000024 68.6179962 0.5 18.2063 ? 335 A 1 +ATOM 2728 N ND1 B HIS A . . ? 27.9750004 1.95099998 68.5159988 0.5 42.2276 ? 335 A 1 +ATOM 2729 C CD2 A HIS A . . ? 27.2409992 1.097 66.7850037 0.5 23.9573 ? 335 A 1 +ATOM 2730 C CD2 B HIS A . . ? 29.9619999 0.992999971 68.2060013 0.5 36.0679 ? 335 A 1 +ATOM 2731 C CE1 A HIS A . . ? 27.125 0.537999988 68.848999 0.5 20.7581 ? 335 A 1 +ATOM 2732 C CE1 B HIS A . . ? 28.1019993 0.939999998 69.3359985 0.5 32.9149 ? 335 A 1 +ATOM 2733 N NE2 A HIS A . . ? 26.3969994 0.778999984 67.7789993 0.5 21.3974 ? 335 A 1 +ATOM 2734 N NE2 B HIS A . . ? 29.2950001 0.331999987 69.1760025 0.5 28.7694 ? 335 A 1 +ATOM 2735 N N A PRO A . . ? 30.0380001 3.90300012 68.9690018 0.5 20.9756 ? 336 A 1 +ATOM 2736 N N B PRO A . . ? 29.8490009 4.49900007 69.3850021 0.5 21.3556 ? 336 A 1 +ATOM 2737 C CA A PRO A . . ? 30.3770008 4.42299986 70.3059998 0.5 24.057 ? 336 A 1 +ATOM 2738 C CA B PRO A . . ? 30.1590004 4.69099998 70.7799988 0.5 23.2722 ? 336 A 1 +ATOM 2739 C C . PRO A . . ? 30.6219997 3.41000009 71.4339981 1 23.5249 ? 336 A 1 +ATOM 2740 O O . PRO A . . ? 31.5480003 3.52699995 72.2470016 1 22.5094 ? 336 A 1 +ATOM 2741 C CB A PRO A . . ? 29.1280003 5.23600006 70.6330032 0.5 24.7822 ? 336 A 1 +ATOM 2742 C CB B PRO A . . ? 28.8729992 5.25199986 71.3639984 0.5 24.3561 ? 336 A 1 +ATOM 2743 C CG A PRO A . . ? 28.6009998 5.61499977 69.3550034 0.5 26.3698 ? 336 A 1 +ATOM 2744 C CG B PRO A . . ? 28.323 6.00099993 70.2360001 0.5 26.2715 ? 336 A 1 +ATOM 2745 C CD A PRO A . . ? 28.7670002 4.46000004 68.4850006 0.5 26.9326 ? 336 A 1 +ATOM 2746 C CD B PRO A . . ? 28.5650005 5.1079998 69.0220032 0.5 24.083 ? 336 A 1 +ATOM 2747 N N . LEU A . . ? 29.8759995 2.29500008 71.336998 1 21.8572 ? 337 A 1 +ATOM 2748 C CA . LEU A . . ? 30.1609993 1.20299995 72.2669983 1 21.257 ? 337 A 1 +ATOM 2749 C CB . LEU A . . ? 28.9880009 0.254999995 72.4509964 1 21.831 ? 337 A 1 +ATOM 2750 C CG . LEU A . . ? 27.6930008 0.926999986 72.9100037 1 28.7304 ? 337 A 1 +ATOM 2751 C CD1 . LEU A . . ? 26.6000004 -0.105999999 72.947998 1 32.8743 ? 337 A 1 +ATOM 2752 C CD2 . LEU A . . ? 27.8649998 1.59200001 74.2269974 1 34.6039 ? 337 A 1 +ATOM 2753 C C . LEU A . . ? 31.4169998 0.430999994 71.8860016 1 19.7992 ? 337 A 1 +ATOM 2754 O O . LEU A . . ? 32.144001 -0.0579999983 72.7630005 1 20.6078 ? 337 A 1 +ATOM 2755 N N . MSE A . . ? 31.7509995 0.379999995 70.5940018 1 21.063 ? 338 A 1 +ATOM 2756 C CA A MSE A . . ? 32.9949989 -0.208000004 70.1610031 0.5 21.4112 ? 338 A 1 +ATOM 2757 C CA B MSE A . . ? 33.0029984 -0.244000003 70.2249985 0.5 20.2108 ? 338 A 1 +ATOM 2758 C C . MSE A . . ? 34.1689987 0.689999998 70.5670013 1 20.2295 ? 338 A 1 +ATOM 2759 O O . MSE A . . ? 35.2299995 0.199000001 70.9499969 1 21.1676 ? 338 A 1 +ATOM 2760 C CB A MSE A . . ? 32.9070015 -0.416000009 68.6610031 0.5 26.6125 ? 338 A 1 +ATOM 2761 C CB B MSE A . . ? 33.0330009 -0.670000017 68.7639999 0.5 22.923 ? 338 A 1 +ATOM 2762 C CG A MSE A . . ? 34.1809998 -0.94599998 68.0189972 0.5 26.4592 ? 338 A 1 +ATOM 2763 C CG B MSE A . . ? 32.144001 -1.89300001 68.4499969 0.5 21.0378 ? 338 A 1 +ATOM 2764 SE SE A MSE A . . ? 34.8110008 -2.60500002 68.8789978 0.5 33.1577 ? 338 A 1 +ATOM 2765 SE SE B MSE A . . ? 32.6980019 -3.59299994 69.2939987 0.5 24.6278 ? 338 A 1 +ATOM 2766 C CE A MSE A . . ? 33.151001 -3.6500001 68.862999 0.5 28.5563 ? 338 A 1 +ATOM 2767 C CE B MSE A . . ? 34.0589981 -4.1500001 67.9850006 0.5 25.2892 ? 338 A 1 +ATOM 2768 N N . ARG A . . ? 33.973999 2.01200008 70.4810028 1 18.4849 ? 339 A 1 +ATOM 2769 C CA . ARG A . . ? 34.9749985 2.9749999 70.9189987 1 19.3286 ? 339 A 1 +ATOM 2770 C CB . ARG A . . ? 34.5620003 4.37699986 70.6880035 1 21.2426 ? 339 A 1 +ATOM 2771 C CG . ARG A . . ? 35.625 5.38999987 71.0619965 1 21.8252 ? 339 A 1 +ATOM 2772 C CD . ARG A . . ? 35.1459999 6.78000021 71.1409988 1 24.9987 ? 339 A 1 +ATOM 2773 N NE . ARG A . . ? 34.2060013 6.94799995 72.2419968 1 25.6743 ? 339 A 1 +ATOM 2774 C CZ . ARG A . . ? 32.9790001 7.41800022 72.1240005 1 25.9741 ? 339 A 1 +ATOM 2775 N NH1 . ARG A . . ? 32.4589996 7.73400021 70.9400024 1 26.3078 ? 339 A 1 +ATOM 2776 N NH2 . ARG A . . ? 32.2369995 7.55100012 73.2129974 1 25.8782 ? 339 A 1 +ATOM 2777 C C . ARG A . . ? 35.2789993 2.71600008 72.4049988 1 20.8067 ? 339 A 1 +ATOM 2778 O O . ARG A . . ? 36.4399986 2.58400011 72.8089981 1 19.3597 ? 339 A 1 +ATOM 2779 N N . PHE A . . ? 34.2330017 2.68099999 73.223999 1 18.3505 ? 340 A 1 +ATOM 2780 C CA . PHE A . . ? 34.4090004 2.50999999 74.6520004 1 20.0025 ? 340 A 1 +ATOM 2781 C CB . PHE A . . ? 33.0509987 2.5150001 75.3420029 1 21.3921 ? 340 A 1 +ATOM 2782 C CG . PHE A . . ? 33.151001 2.34800005 76.8219986 1 21.2418 ? 340 A 1 +ATOM 2783 C CD1 . PHE A . . ? 33.2140007 3.43199992 77.6399994 1 22.0174 ? 340 A 1 +ATOM 2784 C CD2 . PHE A . . ? 33.0579987 1.09500003 77.4049988 1 26.53 ? 340 A 1 +ATOM 2785 C CE1 . PHE A . . ? 33.3160019 3.28500009 79.026001 1 24.3304 ? 340 A 1 +ATOM 2786 C CE2 . PHE A . . ? 33.0820007 0.958000004 78.7809982 1 22.9423 ? 340 A 1 +ATOM 2787 C CZ . PHE A . . ? 33.2439995 2.04500008 79.5839996 1 24.5311 ? 340 A 1 +ATOM 2788 C C . PHE A . . ? 35.1380005 1.20099998 74.9329987 1 17.7529 ? 340 A 1 +ATOM 2789 O O . PHE A . . ? 36.0660019 1.176 75.7409973 1 17.828 ? 340 A 1 +ATOM 2790 N N . THR A . . ? 34.7000008 0.125 74.2750015 1 16.6529 ? 341 A 1 +ATOM 2791 C CA . THR A . . ? 35.3079987 -1.17999995 74.4580002 1 16.2463 ? 341 A 1 +ATOM 2792 C CB . THR A . . ? 34.5229988 -2.28500009 73.7220001 1 17.4811 ? 341 A 1 +ATOM 2793 O OG1 . THR A . . ? 33.2080002 -2.28999996 74.2129974 1 20.0816 ? 341 A 1 +ATOM 2794 C CG2 . THR A . . ? 35.1850014 -3.60599995 73.8799973 1 18.6374 ? 341 A 1 +ATOM 2795 C C . THR A . . ? 36.7879982 -1.15600002 74.0930023 1 15.4456 ? 341 A 1 +ATOM 2796 O O . THR A . . ? 37.6409988 -1.64499998 74.8600006 1 14.2674 ? 341 A 1 +ATOM 2797 N N . LEU A . . ? 37.1279984 -0.593999982 72.9179993 1 16.1227 ? 342 A 1 +ATOM 2798 C CA . LEU A . . ? 38.5270004 -0.542999983 72.5070038 1 17.2177 ? 342 A 1 +ATOM 2799 C CB . LEU A . . ? 38.6660004 0.00700000022 71.1350021 1 20.2849 ? 342 A 1 +ATOM 2800 C CG . LEU A . . ? 38.1930008 -0.954999983 70.0500031 1 26.01 ? 342 A 1 +ATOM 2801 C CD1 . LEU A . . ? 38.2519989 -0.305000007 68.6900024 1 31.1092 ? 342 A 1 +ATOM 2802 C CD2 . LEU A . . ? 39.0019989 -2.23000002 70.0159988 1 32.2403 ? 342 A 1 +ATOM 2803 C C . LEU A . . ? 39.3969994 0.272000015 73.4629974 1 18.391 ? 342 A 1 +ATOM 2804 O O . LEU A . . ? 40.5159988 -0.149000004 73.7829971 1 18.0308 ? 342 A 1 +ATOM 2805 N N . LEU A . . ? 38.8880005 1.426 73.8909988 1 16.253 ? 343 A 1 +ATOM 2806 C CA . LEU A . . ? 39.612999 2.26200008 74.8300018 1 18.1832 ? 343 A 1 +ATOM 2807 C CB . LEU A . . ? 38.9290009 3.6099999 75.0839996 1 17.99 ? 343 A 1 +ATOM 2808 C CG . LEU A . . ? 38.9140015 4.55700016 73.9319992 1 19.5564 ? 343 A 1 +ATOM 2809 C CD1 . LEU A . . ? 38.2080002 5.83799982 74.2559967 1 21.6422 ? 343 A 1 +ATOM 2810 C CD2 . LEU A . . ? 40.348999 4.87400007 73.4660034 1 21.4764 ? 343 A 1 +ATOM 2811 C C . LEU A . . ? 39.8779984 1.51300001 76.1470032 1 17.5375 ? 343 A 1 +ATOM 2812 O O . LEU A . . ? 40.9669991 1.65100002 76.723999 1 16.8168 ? 343 A 1 +ATOM 2813 N N . GLU A . . ? 38.8899994 0.768999994 76.6389999 1 16.4687 ? 344 A 1 +ATOM 2814 C CA . GLU A . . ? 39.098999 0.0390000008 77.8970032 1 17.3251 ? 344 A 1 +ATOM 2815 C CB . GLU A . . ? 37.7579994 -0.368999988 78.4700012 1 19.4801 ? 344 A 1 +ATOM 2816 C CG . GLU A . . ? 36.9529991 0.842999995 78.8799973 1 22.7957 ? 344 A 1 +ATOM 2817 C CD . GLU A . . ? 37.6980019 1.80999994 79.7750015 1 27.6533 ? 344 A 1 +ATOM 2818 O OE1 . GLU A . . ? 38.4469986 1.33800006 80.6689987 1 25.5171 ? 344 A 1 +ATOM 2819 O OE2 . GLU A . . ? 37.6399994 3.04200006 79.5169983 1 26.6319 ? 344 A 1 +ATOM 2820 C C . GLU A . . ? 40.0250015 -1.17299998 77.7310028 1 17.4597 ? 344 A 1 +ATOM 2821 O O . GLU A . . ? 40.8769989 -1.44400001 78.5719986 1 17.0909 ? 344 A 1 +ATOM 2822 N N . ILE A . . ? 39.9459991 -1.84300005 76.5630035 1 16.754 ? 345 A 1 +ATOM 2823 C CA . ILE A . . ? 40.9259987 -2.89100003 76.2399979 1 15.7133 ? 345 A 1 +ATOM 2824 C CB . ILE A . . ? 40.526001 -3.68700004 74.9509964 1 16.7309 ? 345 A 1 +ATOM 2825 C CG1 . ILE A . . ? 39.3019981 -4.48000002 75.1500015 1 19.2707 ? 345 A 1 +ATOM 2826 C CG2 . ILE A . . ? 41.730999 -4.58099985 74.5299988 1 21.9832 ? 345 A 1 +ATOM 2827 C CD1 . ILE A . . ? 38.7830009 -5.10099983 73.8720016 1 23.5822 ? 345 A 1 +ATOM 2828 C C . ILE A . . ? 42.3390007 -2.33500004 76.1760025 1 17.0494 ? 345 A 1 +ATOM 2829 O O . ILE A . . ? 43.2980003 -2.92499995 76.7269974 1 18.5992 ? 345 A 1 +ATOM 2830 N N . ILE A . . ? 42.5130005 -1.18599999 75.5370026 1 18.1491 ? 346 A 1 +ATOM 2831 C CA . ILE A . . ? 43.8199997 -0.569000006 75.4899979 1 19.4173 ? 346 A 1 +ATOM 2832 C CB . ILE A . . ? 43.8050003 0.593999982 74.5439987 1 27.8596 ? 346 A 1 +ATOM 2833 C CG1 . ILE A . . ? 43.5750008 0.0450000018 73.1090012 1 29.4899 ? 346 A 1 +ATOM 2834 C CG2 . ILE A . . ? 45.007 1.39999998 74.651001 1 29.4782 ? 346 A 1 +ATOM 2835 C CD1 . ILE A . . ? 43.2439995 1.22899997 72.1689987 1 33.8801 ? 346 A 1 +ATOM 2836 C C . ILE A . . ? 44.3279991 -0.187999994 76.8840027 1 21.4486 ? 346 A 1 +ATOM 2837 O O . ILE A . . ? 45.5209999 -0.342999995 77.1930008 1 20.0775 ? 346 A 1 +ATOM 2838 N N . ASP A . . ? 43.4309998 0.335000008 77.7089996 1 17.4947 ? 347 A 1 +ATOM 2839 C CA . ASP A . . ? 43.8009987 0.771000028 79.0439987 1 19.852 ? 347 A 1 +ATOM 2840 C CB . ASP A . . ? 42.6599998 1.62100005 79.6259995 1 19.9822 ? 347 A 1 +ATOM 2841 C CG . ASP A . . ? 43.1459999 2.4059999 80.8450012 1 30.9054 ? 347 A 1 +ATOM 2842 O OD1 . ASP A . . ? 44.1150017 3.18400002 80.7060013 1 32.3334 ? 347 A 1 +ATOM 2843 O OD2 . ASP A . . ? 42.5740013 2.23200011 81.9120026 1 28.5842 ? 347 A 1 +ATOM 2844 C C . ASP A . . ? 44.1259995 -0.36500001 80.0149994 1 18.4878 ? 347 A 1 +ATOM 2845 O O . ASP A . . ? 45.0519981 -0.243000001 80.7939987 1 20.2648 ? 347 A 1 +ATOM 2846 N N . LYS A . . ? 43.3790016 -1.45799994 79.9369965 1 16.063 ? 348 A 1 +ATOM 2847 C CA . LYS A . . ? 43.3899994 -2.49300003 80.9690018 1 15.3495 ? 348 A 1 +ATOM 2848 C CB . LYS A . . ? 41.980999 -2.74499989 81.4599991 1 17.335 ? 348 A 1 +ATOM 2849 C CG . LYS A . . ? 41.2700005 -1.57299995 82.1470032 1 21.924 ? 348 A 1 +ATOM 2850 C CD . LYS A . . ? 41.8110008 -1.21500003 83.4629974 1 20.3972 ? 348 A 1 +ATOM 2851 C CE . LYS A . . ? 40.9720001 -0.150999993 84.1159973 1 22.8021 ? 348 A 1 +ATOM 2852 N NZ . LYS A . . ? 41.3600006 0.0540000014 85.5169983 1 28.2144 ? 348 A 1 +ATOM 2853 C C . LYS A . . ? 43.9700012 -3.82500005 80.5230026 1 16.7537 ? 348 A 1 +ATOM 2854 O O . LYS A . . ? 44.3470001 -4.66099977 81.3580017 1 14.9001 ? 348 A 1 +ATOM 2855 N N . ALA A . . ? 43.9630013 -4.0710001 79.1900024 1 14.113 ? 349 A 1 +ATOM 2856 C CA . ALA A . . ? 44.2550011 -5.38700008 78.6549988 1 12.3126 ? 349 A 1 +ATOM 2857 C CB . ALA A . . ? 43.0089989 -6.17000008 78.4079971 1 15.3912 ? 349 A 1 +ATOM 2858 C C . ALA A . . ? 45.0950012 -5.3119998 77.3759995 1 15.6926 ? 349 A 1 +ATOM 2859 O O . ALA A . . ? 44.7519989 -5.95800018 76.3889999 1 17.6829 ? 349 A 1 +ATOM 2860 N N . ASN A . . ? 46.2340012 -4.61399984 77.4560013 1 15.3776 ? 350 A 1 +ATOM 2861 C CA . ASN A . . ? 47.0940018 -4.32499981 76.3069992 1 16.3538 ? 350 A 1 +ATOM 2862 C CB . ASN A . . ? 47.7369995 -2.9849999 76.4840012 1 18.0875 ? 350 A 1 +ATOM 2863 C CG . ASN A . . ? 48.5660019 -2.55999994 75.2730026 1 23.6555 ? 350 A 1 +ATOM 2864 O OD1 . ASN A . . ? 48.4459991 -3.16700006 74.211998 1 23.6374 ? 350 A 1 +ATOM 2865 N ND2 . ASN A . . ? 49.4249992 -1.64600003 75.4720001 1 30.1835 ? 350 A 1 +ATOM 2866 C C . ASN A . . ? 48.1209984 -5.44500017 76.2310028 1 17.833 ? 350 A 1 +ATOM 2867 O O . ASN A . . ? 49.1150017 -5.40399981 76.9499969 1 21.2014 ? 350 A 1 +ATOM 2868 N N . TYR A . . ? 47.8540001 -6.4749999 75.4380035 1 14.989 ? 351 A 1 +ATOM 2869 C CA . TYR A . . ? 48.6749992 -7.66200018 75.3389969 1 16.7848 ? 351 A 1 +ATOM 2870 C CB . TYR A . . ? 47.8839989 -8.89900017 75.723999 1 16.2125 ? 351 A 1 +ATOM 2871 C CG . TYR A . . ? 47.4949989 -9.0010004 77.1729965 1 14.3432 ? 351 A 1 +ATOM 2872 C CD1 . TYR A . . ? 48.3930016 -9.47000027 78.125 1 17.9858 ? 351 A 1 +ATOM 2873 C CD2 . TYR A . . ? 46.2529984 -8.58199978 77.6029968 1 16.0958 ? 351 A 1 +ATOM 2874 C CE1 . TYR A . . ? 48.0169983 -9.57499981 79.4660034 1 17.0677 ? 351 A 1 +ATOM 2875 C CE2 . TYR A . . ? 45.8460007 -8.72700024 78.9209976 1 16.6568 ? 351 A 1 +ATOM 2876 C CZ . TYR A . . ? 46.7509995 -9.22000027 79.8580017 1 16.8034 ? 351 A 1 +ATOM 2877 O OH . TYR A . . ? 46.4080009 -9.33600044 81.1709976 1 16.4373 ? 351 A 1 +ATOM 2878 C C . TYR A . . ? 49.1879997 -7.90399981 73.9189987 1 19.7992 ? 351 A 1 +ATOM 2879 O O . TYR A . . ? 48.5419998 -7.54899979 72.9509964 1 17.3132 ? 351 A 1 +ATOM 2880 N N . GLU A . . ? 50.3759995 -8.4989996 73.7959976 1 19.7591 ? 352 A 1 +ATOM 2881 C CA . GLU A . . ? 50.9160004 -8.86200047 72.4929962 1 20.6216 ? 352 A 1 +ATOM 2882 C CB . GLU A . . ? 52.4720001 -9.00199986 72.5849991 1 22.8977 ? 352 A 1 +ATOM 2883 C CG . GLU A . . ? 53.1699982 -9.17399979 71.25 1 27.4162 ? 352 A 1 +ATOM 2884 C CD . GLU A . . ? 54.6870003 -9.25599957 71.3720016 1 31.2486 ? 352 A 1 +ATOM 2885 O OE1 . GLU A . . ? 55.1940002 -8.89999962 72.461998 1 31.361 ? 352 A 1 +ATOM 2886 O OE2 . GLU A . . ? 55.3699989 -9.70400047 70.4219971 1 31.4111 ? 352 A 1 +ATOM 2887 C C . GLU A . . ? 50.2579994 -10.1450005 71.9680023 1 23.0303 ? 352 A 1 +ATOM 2888 O O . GLU A . . ? 50.8069992 -11.2399998 72.072998 1 24.3168 ? 352 A 1 +ATOM 2889 N N . LYS A . . ? 49.0719986 -10.0129995 71.4000015 1 19.7516 ? 353 A 1 +ATOM 2890 C CA . LYS A . . ? 48.3530006 -11.1420002 70.8499985 1 19.7205 ? 353 A 1 +ATOM 2891 C CB . LYS A . . ? 47.0880013 -11.3780003 71.7060013 1 20.4705 ? 353 A 1 +ATOM 2892 C CG . LYS A . . ? 47.4020004 -11.8929996 73.1360016 1 19.6539 ? 353 A 1 +ATOM 2893 C CD . LYS A . . ? 46.1910019 -11.8479996 74.0169983 1 20.146 ? 353 A 1 +ATOM 2894 C CE . LYS A . . ? 46.4440002 -12.276 75.4219971 1 20.0752 ? 353 A 1 +ATOM 2895 N NZ . LYS A . . ? 46.8800011 -13.698 75.5289993 1 19.8434 ? 353 A 1 +ATOM 2896 C C . LYS A . . ? 47.9039993 -10.8179998 69.4380035 1 19.4464 ? 353 A 1 +ATOM 2897 O O . LYS A . . ? 47.7270012 -9.64700031 69.0970001 1 19.1671 ? 353 A 1 +ATOM 2898 N N . PRO A . . ? 47.7350006 -11.849 68.598999 1 19.4017 ? 354 A 1 +ATOM 2899 C CA . PRO A . . ? 47.2840004 -11.6359997 67.2330017 1 23.5032 ? 354 A 1 +ATOM 2900 C CB . PRO A . . ? 47.5940018 -12.9750004 66.5579987 1 25.9723 ? 354 A 1 +ATOM 2901 C CG . PRO A . . ? 47.5880013 -13.9779997 67.637001 1 26.6442 ? 354 A 1 +ATOM 2902 C CD . PRO A . . ? 48.105999 -13.2559996 68.8669968 1 23.8334 ? 354 A 1 +ATOM 2903 C C . PRO A . . ? 45.8110008 -11.2799997 67.2220001 1 22.575 ? 354 A 1 +ATOM 2904 O O . PRO A . . ? 45.0559998 -11.7700005 68.0759964 1 21.4504 ? 354 A 1 +ATOM 2905 N N . VAL A . . ? 45.4480019 -10.434 66.2529984 1 22.6779 ? 355 A 1 +ATOM 2906 C CA . VAL A . . ? 44.0960007 -9.93500042 66.0699997 1 21.3007 ? 355 A 1 +ATOM 2907 C CB . VAL A . . ? 44.0139999 -8.4630003 66.6169968 1 22.921 ? 355 A 1 +ATOM 2908 C CG1 . VAL A . . ? 42.7169991 -7.77400017 66.2559967 1 33.4058 ? 355 A 1 +ATOM 2909 C CG2 . VAL A . . ? 44.1780014 -8.45699978 68.1309967 1 23.9001 ? 355 A 1 +ATOM 2910 C C . VAL A . . ? 43.7140007 -9.97900009 64.598999 1 22.0226 ? 355 A 1 +ATOM 2911 O O . VAL A . . ? 44.5279999 -9.70300007 63.7210007 1 23.1829 ? 355 A 1 +ATOM 2912 N N . LEU A . . ? 42.4319992 -10.2700005 64.3270035 1 20.8758 ? 356 A 1 +ATOM 2913 C CA . LEU A . . ? 41.8549995 -10.0150003 63.012001 1 20.8586 ? 356 A 1 +ATOM 2914 C CB . LEU A . . ? 41.1110001 -11.2180004 62.4259987 1 23.1624 ? 356 A 1 +ATOM 2915 C CG . LEU A . . ? 41.8829994 -12.4840002 62.2859993 1 25.8774 ? 356 A 1 +ATOM 2916 C CD1 . LEU A . . ? 40.9469986 -13.6490002 61.7949982 1 24.9648 ? 356 A 1 +ATOM 2917 C CD2 . LEU A . . ? 43.0429993 -12.2889996 61.3429985 1 29.9832 ? 356 A 1 +ATOM 2918 C C . LEU A . . ? 40.8300018 -8.89700031 63.1500015 1 20.2193 ? 356 A 1 +ATOM 2919 O O . LEU A . . ? 40.0929985 -8.82900047 64.1340027 1 19.3319 ? 356 A 1 +ATOM 2920 N N . VAL A . . ? 40.7830009 -8.02000046 62.1609993 1 21.0416 ? 357 A 1 +ATOM 2921 C CA . VAL A . . ? 39.8089981 -6.954 62.1230011 1 22.9893 ? 357 A 1 +ATOM 2922 C CB . VAL A . . ? 40.4109993 -5.53900003 62.1459999 1 26.7558 ? 357 A 1 +ATOM 2923 C CG1 . VAL A . . ? 39.2789993 -4.47399998 62.0909996 1 27.0209 ? 357 A 1 +ATOM 2924 C CG2 . VAL A . . ? 41.2939987 -5.34000015 63.368 1 26.4139 ? 357 A 1 +ATOM 2925 C C . VAL A . . ? 38.9269981 -7.13700008 60.894001 1 22.9794 ? 357 A 1 +ATOM 2926 O O . VAL A . . ? 39.4049988 -7.32000017 59.7770004 1 24.2608 ? 357 A 1 +ATOM 2927 N N . PHE A . . ? 37.6160011 -7.10900021 61.118 1 20.9996 ? 358 A 1 +ATOM 2928 C CA . PHE A . . ? 36.6459999 -7.09200001 60.0460014 1 21.7991 ? 358 A 1 +ATOM 2929 C CB . PHE A . . ? 35.6790009 -8.24699974 60.1529999 1 23.6056 ? 358 A 1 +ATOM 2930 C CG . PHE A . . ? 36.2439995 -9.60900021 59.9420013 1 25.3845 ? 358 A 1 +ATOM 2931 C CD1 . PHE A . . ? 36.9360008 -10.2399998 60.9350014 1 27.2407 ? 358 A 1 +ATOM 2932 C CD2 . PHE A . . ? 36.0629997 -10.2690001 58.7480011 1 28.1432 ? 358 A 1 +ATOM 2933 C CE1 . PHE A . . ? 37.4529991 -11.5 60.7519989 1 28.6427 ? 358 A 1 +ATOM 2934 C CE2 . PHE A . . ? 36.5999985 -11.5410004 58.5509987 1 30.3615 ? 358 A 1 +ATOM 2935 C CZ . PHE A . . ? 37.3089981 -12.1400003 59.5709991 1 30.6946 ? 358 A 1 +ATOM 2936 C C . PHE A . . ? 35.8930016 -5.78399992 60.2050018 1 24.0651 ? 358 A 1 +ATOM 2937 O O . PHE A . . ? 35.4500008 -5.44799995 61.3139992 1 23.6921 ? 358 A 1 +ATOM 2938 N N . GLY A . . ? 35.7420006 -5.03900003 59.1139984 1 26.0264 ? 359 A 1 +ATOM 2939 C CA . GLY A . . ? 35.1100006 -3.73699999 59.1920013 1 27.1514 ? 359 A 1 +ATOM 2940 C C . GLY A . . ? 34.3069992 -3.36800003 57.9510002 1 30.3506 ? 359 A 1 +ATOM 2941 O O . GLY A . . ? 34.6570015 -3.72000003 56.8320007 1 27.3177 ? 359 A 1 +ATOM 2942 N N . VAL A . . ? 33.1720009 -2.70300007 58.1850014 1 30.9784 ? 360 A 1 +ATOM 2943 C CA . VAL A . . ? 32.4449997 -2.04500008 57.118 1 33.3224 ? 360 A 1 +ATOM 2944 C CB . VAL A . . ? 31.1329994 -1.55700004 57.6870003 1 31.4861 ? 360 A 1 +ATOM 2945 C CG1 . VAL A . . ? 30.3630009 -0.785000026 56.6170006 1 34.1618 ? 360 A 1 +ATOM 2946 C CG2 . VAL A . . ? 30.3059998 -2.75 58.2179985 1 35.2459 ? 360 A 1 +ATOM 2947 C C . VAL A . . ? 33.2490005 -0.883000016 56.5229988 1 34.1251 ? 360 A 1 +ATOM 2948 O O . VAL A . . ? 33.8059998 -0.0960000008 57.2649994 1 40.1219 ? 360 A 1 +ATOM 2949 N N . HIS A . . ? 33.3040009 -0.772000015 55.1940002 1 42.6168 ? 361 A 1 +ATOM 2950 C CA . HIS A . . ? 33.8720016 0.411000013 54.5639992 1 49.0582 ? 361 A 1 +ATOM 2951 C CB . HIS A . . ? 34.4920006 0.123000003 53.1619987 1 58.2968 ? 361 A 1 +ATOM 2952 C CG . HIS A . . ? 35.1279984 1.30299997 52.4840012 1 65.1059 ? 361 A 1 +ATOM 2953 N ND1 . HIS A . . ? 35.7900009 1.16999996 51.2639999 1 84.3933 ? 361 A 1 +ATOM 2954 C CE1 . HIS A . . ? 36.2439995 2.37899995 50.9480019 1 80.1843 ? 361 A 1 +ATOM 2955 N NE2 . HIS A . . ? 35.9140015 3.27399993 51.8849983 1 78.5274 ? 361 A 1 +ATOM 2956 C CD2 . HIS A . . ? 35.2109985 2.59800005 52.8730011 1 67.7368 ? 361 A 1 +ATOM 2957 C C . HIS A . . ? 32.7150002 1.40699995 54.4749985 1 49.5845 ? 361 A 1 +ATOM 2958 O O . HIS A . . ? 31.816 1.25100005 53.6409988 1 50.477 ? 361 A 1 +ATOM 2959 N N . GLY A . . ? 32.7490005 2.398 55.3759995 1 39.7094 ? 362 A 1 +ATOM 2960 C CA . GLY A . . ? 31.8549995 3.53500009 55.3339996 1 41.4846 ? 362 A 1 +ATOM 2961 C C . GLY A . . ? 32.3089981 4.76499987 54.5369987 1 43.4046 ? 362 A 1 +ATOM 2962 O O . GLY A . . ? 33.0779991 4.69500017 53.5789986 1 47.8163 ? 362 A 1 +ATOM 2963 N N . TRP A . . ? 31.6949997 5.8920002 54.887001 1 41.9118 ? 363 A 1 +ATOM 2964 C CA . TRP A . . ? 31.8780003 7.14900017 54.1910019 1 45.7037 ? 363 A 1 +ATOM 2965 C CB . TRP A . . ? 30.6270008 7.51100016 53.3590012 1 53.8342 ? 363 A 1 +ATOM 2966 C CG . TRP A . . ? 29.3889999 7.68100023 54.1899986 1 53.9255 ? 363 A 1 +ATOM 2967 C CD1 . TRP A . . ? 29.0130005 8.78600025 54.8849983 1 53.6463 ? 363 A 1 +ATOM 2968 N NE1 . TRP A . . ? 27.8649998 8.53100014 55.5950012 1 53.6139 ? 363 A 1 +ATOM 2969 C CE2 . TRP A . . ? 27.4699993 7.25299978 55.3520012 1 51.1797 ? 363 A 1 +ATOM 2970 C CZ2 . TRP A . . ? 26.3490009 6.56099987 55.7939987 1 47.1083 ? 363 A 1 +ATOM 2971 C CH2 . TRP A . . ? 26.2320004 5.24100018 55.4119987 1 50.3007 ? 363 A 1 +ATOM 2972 C CZ3 . TRP A . . ? 27.1809998 4.62900019 54.5709991 1 53.8101 ? 363 A 1 +ATOM 2973 C CE3 . TRP A . . ? 28.2770004 5.33799982 54.0979996 1 52.0952 ? 363 A 1 +ATOM 2974 C CD2 . TRP A . . ? 28.4230003 6.6789999 54.4760017 1 51.6819 ? 363 A 1 +ATOM 2975 C C . TRP A . . ? 32.2319984 8.21800041 55.2229996 1 45.0778 ? 363 A 1 +ATOM 2976 O O . TRP A . . ? 32.0579987 9.4090004 54.9780006 1 51.7313 ? 363 A 1 +ATOM 2977 N N . ALA A . . ? 32.8139992 7.78000021 56.3460007 1 45.6704 ? 364 A 1 +ATOM 2978 C CA . ALA A . . ? 33.3219986 8.6960001 57.3650017 1 53.1272 ? 364 A 1 +ATOM 2979 C CB . ALA A . . ? 33.8530006 7.91900015 58.5499992 1 49.6902 ? 364 A 1 +ATOM 2980 C C . ALA A . . ? 34.4020004 9.62699986 56.7980003 1 57.0102 ? 364 A 1 +ATOM 2981 O O . ALA A . . ? 35.1640015 9.22200012 55.9109993 1 55.8944 ? 364 A 1 +ATOM 2982 N N . PRO A . . ? 34.4500008 10.9209995 57.2190018 1 67.7605 ? 365 A 1 +ATOM 2983 C CA . PRO A . . ? 35.5740013 11.7919998 56.8689995 1 74.4025 ? 365 A 1 +ATOM 2984 C CB . PRO A . . ? 35.3540001 13.059 57.723999 1 73.5329 ? 365 A 1 +ATOM 2985 C CG . PRO A . . ? 33.894001 13.0389996 58.1360016 1 77.4338 ? 365 A 1 +ATOM 2986 C CD . PRO A . . ? 33.3860016 11.6090002 57.9780006 1 74.3678 ? 365 A 1 +ATOM 2987 C C . PRO A . . ? 36.9389992 11.1619997 57.1609993 1 69.1518 ? 365 A 1 +ATOM 2988 O O . PRO A . . ? 37.1170006 10.5150003 58.1899986 1 57.2007 ? 365 A 1 +ATOM 2989 N N . SER A . . ? 37.8930016 11.375 56.2449989 1 70.4599 ? 366 A 1 +ATOM 2990 C CA . SER A . . ? 39.2420006 10.835 56.3479996 1 73.2977 ? 366 A 1 +ATOM 2991 C CB . SER A . . ? 40.112999 11.3900003 55.2200012 1 74.3369 ? 366 A 1 +ATOM 2992 O OG . SER A . . ? 39.4650002 11.2279997 53.9729996 1 74.9203 ? 366 A 1 +ATOM 2993 C C . SER A . . ? 39.9290009 11.1499996 57.6739998 1 67.2672 ? 366 A 1 +ATOM 2994 O O . SER A . . ? 40.7439995 10.3590002 58.1419983 1 66.9668 ? 366 A 1 +ATOM 2995 N N . ALA A . . ? 39.6189995 12.3310003 58.2389984 1 71.725 ? 367 A 1 +ATOM 2996 C CA . ALA A . . ? 40.1500015 12.7650003 59.526001 1 68.6294 ? 367 A 1 +ATOM 2997 C CB . ALA A . . ? 39.5890007 14.1470003 59.8639984 1 68.4175 ? 367 A 1 +ATOM 2998 C C . ALA A . . ? 39.8610001 11.7609997 60.6479988 1 63.5272 ? 367 A 1 +ATOM 2999 O O . ALA A . . ? 40.6279984 11.6560001 61.6069984 1 62.3648 ? 367 A 1 +ATOM 3000 N N B GLU A . . ? 38.769001 10.9919996 60.5200005 0.5 48.2373 ? 368 A 1 +ATOM 3001 C CA B GLU A . . ? 38.4199982 10.0430002 61.5569992 0.5 46.2842 ? 368 A 1 +ATOM 3002 C C B GLU A . . ? 39.387001 8.86800003 61.5769997 0.5 38.0157 ? 368 A 1 +ATOM 3003 C CB B GLU A . . ? 36.9760017 9.56599998 61.4269981 0.5 43.065 ? 368 A 1 +ATOM 3004 C CG B GLU A . . ? 35.9840012 10.6820002 61.6899986 0.5 45.7011 ? 368 A 1 +ATOM 3005 C CD B GLU A . . ? 34.5530014 10.2060003 61.8400002 0.5 45.0896 ? 368 A 1 +ATOM 3006 O OE1 B GLU A . . ? 34.3409996 8.96899986 61.8979988 0.5 44.4171 ? 368 A 1 +ATOM 3007 O OE2 B GLU A . . ? 33.644001 11.0679998 61.8880005 0.5 49.5795 ? 368 A 1 +ATOM 3008 N N . ARG A . . ? 39.8580017 8.67500019 62.8089981 1 45.5416 ? 369 A 1 +ATOM 3009 C CA . ARG A . . ? 40.6259995 7.50600004 63.2120018 1 47.5829 ? 369 A 1 +ATOM 3010 C CB . ARG A . . ? 41.118 7.61600018 64.6780014 1 59.765 ? 369 A 1 +ATOM 3011 C CG . ARG A . . ? 42.0750008 8.79500008 64.9639969 1 80.8278 ? 369 A 1 +ATOM 3012 C CD . ARG A . . ? 42.2799988 9.0170002 66.461998 1 94.7465 ? 369 A 1 +ATOM 3013 N NE . ARG A . . ? 43.2700005 8.10900021 67.0309982 1 99.4161 ? 369 A 1 +ATOM 3014 C CZ . ARG A . . ? 44.2470016 8.47799969 67.8519974 1 103.417 ? 369 A 1 +ATOM 3015 N NH1 . ARG A . . ? 44.2869987 9.69200039 68.3789978 1 105.923 ? 369 A 1 +ATOM 3016 N NH2 . ARG A . . ? 45.1959991 7.60099983 68.1669998 1 82.218 ? 369 A 1 +ATOM 3017 C C . ARG A . . ? 39.7980003 6.22800016 63.1199989 1 50.9324 ? 369 A 1 +ATOM 3018 O O . ARG A . . ? 38.6839981 6.14599991 63.6489983 1 46.3844 ? 369 A 1 +ATOM 3019 N N . THR A . . ? 40.3520012 5.21799994 62.4459991 1 45.3795 ? 370 A 1 +ATOM 3020 C CA . THR A . . ? 39.7400017 3.89400005 62.4280014 1 52.8783 ? 370 A 1 +ATOM 3021 C CB . THR A . . ? 40.1749992 3.13499999 61.1430016 1 51.5615 ? 370 A 1 +ATOM 3022 O OG1 . THR A . . ? 41.5810013 2.82800007 61.2830009 1 52.4998 ? 370 A 1 +ATOM 3023 C CG2 . THR A . . ? 39.9059982 3.95099998 59.8219986 1 53.2649 ? 370 A 1 +ATOM 3024 C C . THR A . . ? 40.0439987 3.06399989 63.6809998 1 42.4014 ? 370 A 1 +ATOM 3025 O O . THR A . . ? 41.0540009 3.25699997 64.3669968 1 40.1785 ? 370 A 1 +ATOM 3026 N N . ALA A . . ? 39.1580009 2.10100007 63.9650002 1 40.0471 ? 371 A 1 +ATOM 3027 C CA . ALA A . . ? 39.4589996 1.02699995 64.8980026 1 44.8821 ? 371 A 1 +ATOM 3028 C CB . ALA A . . ? 38.4560013 -0.108000003 64.7450027 1 38.027 ? 371 A 1 +ATOM 3029 C C . ALA A . . ? 40.868 0.488000005 64.6589966 1 38.3285 ? 371 A 1 +ATOM 3030 O O . ALA A . . ? 41.6189995 0.263999999 65.5970001 1 41.1925 ? 371 A 1 +ATOM 3031 N N . GLY A . . ? 41.2050018 0.277999997 63.3860016 1 44.597 ? 372 A 1 +ATOM 3032 C CA . GLY A . . ? 42.5250015 -0.173999995 62.9860001 1 46.6717 ? 372 A 1 +ATOM 3033 C C . GLY A . . ? 43.6829987 0.68900001 63.4860001 1 46.2102 ? 372 A 1 +ATOM 3034 O O . GLY A . . ? 44.6349983 0.171000004 64.0670013 1 48.1002 ? 372 A 1 +ATOM 3035 N N . GLU A . . ? 43.644001 1.99699998 63.2179985 1 39.213 ? 373 A 1 +ATOM 3036 C CA . GLU A . . ? 44.7340012 2.84100008 63.6580009 1 41.7797 ? 373 A 1 +ATOM 3037 C CB . GLU A . . ? 44.762001 4.18499994 62.9770012 1 51.7103 ? 373 A 1 +ATOM 3038 C CG . GLU A . . ? 43.512001 5.01800013 62.9760017 1 72.7832 ? 373 A 1 +ATOM 3039 C CD . GLU A . . ? 43.5880013 6.07000017 61.8769989 1 70.7095 ? 373 A 1 +ATOM 3040 O OE1 . GLU A . . ? 42.7779999 6 60.9230003 1 56.9666 ? 373 A 1 +ATOM 3041 O OE2 . GLU A . . ? 44.4840012 6.94399977 61.9570007 1 103.644 ? 373 A 1 +ATOM 3042 C C . GLU A . . ? 44.7799988 2.99499989 65.1800003 1 42.1957 ? 373 A 1 +ATOM 3043 O O . GLU A . . ? 45.8549995 3.24600005 65.7269974 1 42.1259 ? 373 A 1 +ATOM 3044 N N . LEU A . . ? 43.6380005 2.83299994 65.8590012 1 40.8757 ? 374 A 1 +ATOM 3045 C CA . LEU A . . ? 43.6669998 2.88400006 67.3130035 1 45.9786 ? 374 A 1 +ATOM 3046 C CB . LEU A . . ? 42.2529984 3.01600003 67.8160019 1 44.5792 ? 374 A 1 +ATOM 3047 C CG . LEU A . . ? 42.0870018 3.31599998 69.2689972 1 57.7126 ? 374 A 1 +ATOM 3048 C CD1 . LEU A . . ? 43.0800018 4.40700006 69.7450027 1 61.5409 ? 374 A 1 +ATOM 3049 C CD2 . LEU A . . ? 40.644001 3.74499989 69.526001 1 54.7971 ? 374 A 1 +ATOM 3050 C C . LEU A . . ? 44.3899994 1.65600002 67.8610001 1 40.6615 ? 374 A 1 +ATOM 3051 O O . LEU A . . ? 45.3279991 1.77900004 68.6650009 1 40.3291 ? 374 A 1 +ATOM 3052 N N . LEU A . . ? 44.0330009 0.490999997 67.3079987 1 30.2697 ? 375 A 1 +ATOM 3053 C CA . LEU A . . ? 44.6920013 -0.765999973 67.6380005 1 33.4199 ? 375 A 1 +ATOM 3054 C CB . LEU A . . ? 43.9840012 -1.93799996 66.9260025 1 34.9447 ? 375 A 1 +ATOM 3055 C CG . LEU A . . ? 42.7150002 -2.40700006 67.5550003 1 48.7542 ? 375 A 1 +ATOM 3056 C CD1 . LEU A . . ? 41.9560013 -3.3440001 66.5879974 1 49.2754 ? 375 A 1 +ATOM 3057 C CD2 . LEU A . . ? 43.007 -3.09800005 68.9110031 1 42.6634 ? 375 A 1 +ATOM 3058 C C . LEU A . . ? 46.1800003 -0.795000017 67.2559967 1 26.6544 ? 375 A 1 +ATOM 3059 O O . LEU A . . ? 46.9519997 -1.46200001 67.9169998 1 27.5601 ? 375 A 1 +ATOM 3060 N N . LYS A . . ? 46.5750008 -0.0419999994 66.2429962 1 29.3454 ? 376 A 1 +ATOM 3061 C CA . LYS A . . ? 47.9449997 -0.0790000036 65.7470016 1 32.759 ? 376 A 1 +ATOM 3062 C CB . LYS A . . ? 48.0979996 0.61500001 64.4049988 1 39.1129 ? 376 A 1 +ATOM 3063 C CG . LYS A . . ? 47.7019997 -0.293000013 63.1870003 1 42.1496 ? 376 A 1 +ATOM 3064 C CD . LYS A . . ? 47.7919998 0.407000005 61.8510017 1 46.5888 ? 376 A 1 +ATOM 3065 C CE . LYS A . . ? 47.4469986 -0.508000016 60.6829987 1 50.5091 ? 376 A 1 +ATOM 3066 N NZ . LYS A . . ? 47.4939995 0.246999994 59.4000015 1 58.109 ? 376 A 1 +ATOM 3067 C C . LYS A . . ? 48.9230003 0.509000003 66.7659988 1 32.2024 ? 376 A 1 +ATOM 3068 O O . LYS A . . ? 50.118 0.238000005 66.7020035 1 28.6316 ? 376 A 1 +ATOM 3069 N N . GLU A . . ? 48.4249992 1.27100003 67.7470016 1 33.3249 ? 377 A 1 +ATOM 3070 C CA . GLU A . . ? 49.3069992 1.81500006 68.7819977 1 35.2212 ? 377 A 1 +ATOM 3071 C CB . GLU A . . ? 48.7599983 3.19499993 69.2220001 1 40.5781 ? 377 A 1 +ATOM 3072 C CG . GLU A . . ? 48.7709999 4.20200014 68.0889969 1 43.459 ? 377 A 1 +ATOM 3073 C CD . GLU A . . ? 47.9640007 5.4749999 68.3119965 1 46.5816 ? 377 A 1 +ATOM 3074 O OE1 . GLU A . . ? 47.1199989 5.47800016 69.2350006 1 46.9817 ? 377 A 1 +ATOM 3075 O OE2 . GLU A . . ? 48.1710014 6.454 67.5630035 1 38.5628 ? 377 A 1 +ATOM 3076 C C . GLU A . . ? 49.5149994 0.896000028 69.9970016 1 30.6919 ? 377 A 1 +ATOM 3077 O O . GLU A . . ? 50.2890015 1.21599996 70.8960037 1 39.0298 ? 377 A 1 +ATOM 3078 N N . THR A . . ? 48.8720016 -0.275000006 69.9749985 1 26.8926 ? 378 A 1 +ATOM 3079 C CA . THR A . . ? 48.8089981 -1.20099998 71.0899963 1 29.8443 ? 378 A 1 +ATOM 3080 C CB . THR A . . ? 47.4770012 -1.76400006 71.2490005 1 26.145 ? 378 A 1 +ATOM 3081 O OG1 . THR A . . ? 47.1759987 -2.80100012 70.2689972 1 24.6441 ? 378 A 1 +ATOM 3082 C CG2 . THR A . . ? 46.4070015 -0.629000008 71.1169968 1 36.7231 ? 378 A 1 +ATOM 3083 C C . THR A . . ? 49.8610001 -2.28299999 70.8470001 1 22.6605 ? 378 A 1 +ATOM 3084 O O . THR A . . ? 50.5499992 -2.24000001 69.8410034 1 21.4782 ? 378 A 1 +ATOM 3085 N N . LYS A . . ? 49.9539986 -3.204 71.8069992 1 22.0958 ? 379 A 1 +ATOM 3086 C CA . LYS A . . ? 50.8129997 -4.36600018 71.6520004 1 23.7924 ? 379 A 1 +ATOM 3087 C CB . LYS A . . ? 51.098999 -4.90799999 73.0439987 1 23.0769 ? 379 A 1 +ATOM 3088 C CG . LYS A . . ? 51.9350014 -4.02899981 73.8619995 1 29.1525 ? 379 A 1 +ATOM 3089 C CD . LYS A . . ? 52.1780014 -4.69899988 75.2360001 1 31.6332 ? 379 A 1 +ATOM 3090 C CE . LYS A . . ? 53.1419983 -3.9690001 76.1080017 1 41.4624 ? 379 A 1 +ATOM 3091 N NZ . LYS A . . ? 53.480999 -4.85400009 77.2490005 1 46.9915 ? 379 A 1 +ATOM 3092 C C . LYS A . . ? 50.1889992 -5.4380002 70.7590027 1 21.8373 ? 379 A 1 +ATOM 3093 O O . LYS A . . ? 50.882 -6.36100006 70.3199997 1 21.3159 ? 379 A 1 +ATOM 3094 N N . PHE A . . ? 48.8989983 -5.30000019 70.4260025 1 18.6108 ? 380 A 1 +ATOM 3095 C CA . PHE A . . ? 48.2319984 -6.30200005 69.6200027 1 20.6625 ? 380 A 1 +ATOM 3096 C CB . PHE A . . ? 46.7010002 -6.05800009 69.5339966 1 20.5165 ? 380 A 1 +ATOM 3097 C CG . PHE A . . ? 46.0219994 -6.32800007 70.8509979 1 18.4198 ? 380 A 1 +ATOM 3098 C CD1 . PHE A . . ? 45.7610016 -7.61600018 71.2460022 1 18.1069 ? 380 A 1 +ATOM 3099 C CD2 . PHE A . . ? 45.6599998 -5.28800011 71.6819992 1 21.401 ? 380 A 1 +ATOM 3100 C CE1 . PHE A . . ? 45.151001 -7.88000011 72.4710007 1 19.9835 ? 380 A 1 +ATOM 3101 C CE2 . PHE A . . ? 45.0349998 -5.55000019 72.9209976 1 22.1612 ? 380 A 1 +ATOM 3102 C CZ . PHE A . . ? 44.8149986 -6.84200001 73.3059998 1 21.374 ? 380 A 1 +ATOM 3103 C C . PHE A . . ? 48.8450012 -6.32299995 68.2269974 1 23.8398 ? 380 A 1 +ATOM 3104 O O . PHE A . . ? 49.3279991 -5.29199982 67.7419968 1 24.4483 ? 380 A 1 +ATOM 3105 N N . ARG A . . ? 48.9029999 -7.51100016 67.6220016 1 22.4402 ? 381 A 1 +ATOM 3106 C CA . ARG A . . ? 49.4220009 -7.63399982 66.2649994 1 27.2998 ? 381 A 1 +ATOM 3107 C CB . ARG A . . ? 50.4360008 -8.76500034 66.2190018 1 30.4365 ? 381 A 1 +ATOM 3108 C CG . ARG A . . ? 50.9090004 -9.12899971 64.8219986 1 54.5066 ? 381 A 1 +ATOM 3109 C CD . ARG A . . ? 52.3199997 -9.76000023 64.75 1 67.0073 ? 381 A 1 +ATOM 3110 N NE . ARG A . . ? 52.3730011 -11.1190004 65.2829971 1 70.7187 ? 381 A 1 +ATOM 3111 C CZ . ARG A . . ? 52.3250008 -11.427 66.5709991 1 71.7361 ? 381 A 1 +ATOM 3112 N NH1 . ARG A . . ? 52.7010002 -10.5640001 67.5039978 1 74.4693 ? 381 A 1 +ATOM 3113 N NH2 . ARG A . . ? 51.9129982 -12.6379995 66.9309998 1 69.1281 ? 381 A 1 +ATOM 3114 C C . ARG A . . ? 48.2630005 -7.90299988 65.3059998 1 26.5704 ? 381 A 1 +ATOM 3115 O O . ARG A . . ? 47.7480011 -9.01799965 65.2919998 1 25.694 ? 381 A 1 +ATOM 3116 N N . ILE A . . ? 47.8950005 -6.91200018 64.4840012 1 25.4671 ? 382 A 1 +ATOM 3117 C CA . ILE A . . ? 46.8019981 -7.09000015 63.5410004 1 27.8115 ? 382 A 1 +ATOM 3118 C CB . ILE A . . ? 46.2060013 -5.77899981 63.1160011 1 34.8316 ? 382 A 1 +ATOM 3119 C CG1 . ILE A . . ? 45.7449989 -4.93599987 64.2669983 1 36.5974 ? 382 A 1 +ATOM 3120 C CG2 . ILE A . . ? 45.0239983 -6.05800009 62.1980019 1 36.957 ? 382 A 1 +ATOM 3121 C CD1 . ILE A . . ? 45.2299995 -3.60299993 63.8129997 1 44.4719 ? 382 A 1 +ATOM 3122 C C . ILE A . . ? 47.2939987 -7.88800001 62.3499985 1 27.3789 ? 382 A 1 +ATOM 3123 O O . ILE A . . ? 48.1609993 -7.43499994 61.6349983 1 30.346 ? 382 A 1 +ATOM 3124 N N . LEU A . . ? 46.762001 -9.0909996 62.132 1 27.5669 ? 383 A 1 +ATOM 3125 C CA . LEU A . . ? 47.2270012 -9.94999981 61.0589981 1 29.9288 ? 383 A 1 +ATOM 3126 C CB . LEU A . . ? 46.8419991 -11.3990002 61.2449989 1 34.1892 ? 383 A 1 +ATOM 3127 C CG . LEU A . . ? 47.2799988 -12.0349998 62.519001 1 31.8977 ? 383 A 1 +ATOM 3128 C CD1 . LEU A . . ? 46.9780006 -13.4890003 62.5279999 1 34.3556 ? 383 A 1 +ATOM 3129 C CD2 . LEU A . . ? 48.8009987 -11.816 62.7599983 1 37.5152 ? 383 A 1 +ATOM 3130 C C . LEU A . . ? 46.6829987 -9.54899979 59.7019997 1 31.7451 ? 383 A 1 +ATOM 3131 O O . LEU A . . ? 47.3740005 -9.69200039 58.6910019 1 32.3351 ? 383 A 1 +ATOM 3132 N N . SER A . . ? 45.4249992 -9.09000015 59.6959991 1 31.3924 ? 384 A 1 +ATOM 3133 C CA . SER A . . ? 44.7859993 -8.65299988 58.473999 1 32.3363 ? 384 A 1 +ATOM 3134 C CB . SER A . . ? 44.4230003 -9.80700016 57.5379982 1 40.0192 ? 384 A 1 +ATOM 3135 O OG . SER A . . ? 43.3909988 -10.6350002 58.0540009 1 36.216 ? 384 A 1 +ATOM 3136 C C . SER A . . ? 43.5279999 -7.85599995 58.7939987 1 32.1918 ? 384 A 1 +ATOM 3137 O O . SER A . . ? 42.9669991 -7.94399977 59.8979988 1 27.1703 ? 384 A 1 +ATOM 3138 N N . PHE A . . ? 43.1520004 -7.0539999 57.7989998 1 32.961 ? 385 A 1 +ATOM 3139 C CA . PHE A . . ? 41.868 -6.375 57.7509995 1 33.3068 ? 385 A 1 +ATOM 3140 C C . PHE A . . ? 41.0110016 -6.97200012 56.625 1 33.8721 ? 385 A 1 +ATOM 3141 O O . PHE A . . ? 41.4500008 -7.16900015 55.4770012 1 34.26 ? 385 A 1 +ATOM 3142 C CB A PHE A . . ? 42.0540009 -4.87200022 57.5839996 0.5 33.6754 ? 385 A 1 +ATOM 3143 C CB B PHE A . . ? 42.0519981 -4.86000013 57.519001 0.5 36.1972 ? 385 A 1 +ATOM 3144 C CG A PHE A . . ? 40.7400017 -4.13999987 57.4480019 0.5 32.2022 ? 385 A 1 +ATOM 3145 C CG B PHE A . . ? 42.7639999 -4.08599997 58.605999 0.5 35.2339 ? 385 A 1 +ATOM 3146 C CD1 A PHE A . . ? 40.0019989 -3.78999996 58.5670013 0.5 28.7621 ? 385 A 1 +ATOM 3147 C CD1 B PHE A . . ? 44.1459999 -4.09000015 58.6949997 0.5 37.7715 ? 385 A 1 +ATOM 3148 C CD2 A PHE A . . ? 40.223999 -3.84200001 56.2029991 0.5 32.5718 ? 385 A 1 +ATOM 3149 C CD2 B PHE A . . ? 42.0519981 -3.34699988 59.5330009 0.5 33.8962 ? 385 A 1 +ATOM 3150 C CE1 A PHE A . . ? 38.7939987 -3.11100006 58.4290009 0.5 29.1917 ? 385 A 1 +ATOM 3151 C CE1 B PHE A . . ? 44.7919998 -3.37400007 59.6980019 0.5 37.2912 ? 385 A 1 +ATOM 3152 C CE2 A PHE A . . ? 39.012001 -3.18099999 56.0820007 0.5 33.1533 ? 385 A 1 +ATOM 3153 C CE2 B PHE A . . ? 42.6969986 -2.6559999 60.5369987 0.5 32.2907 ? 385 A 1 +ATOM 3154 C CZ A PHE A . . ? 38.3030014 -2.83899999 57.2070007 0.5 28.8857 ? 385 A 1 +ATOM 3155 C CZ B PHE A . . ? 44.0690002 -2.671 60.6119995 0.5 34.0328 ? 385 A 1 +ATOM 3156 N N . THR A . . ? 39.743 -7.23600006 56.9360008 1 29.8354 ? 386 A 1 +ATOM 3157 C CA . THR A . . ? 38.8190002 -7.75600004 55.9510002 1 32.7593 ? 386 A 1 +ATOM 3158 C CB . THR A . . ? 38.4440002 -9.18900013 56.2929993 1 36.7591 ? 386 A 1 +ATOM 3159 O OG1 . THR A . . ? 39.6030006 -9.99400043 56.3619995 1 38.615 ? 386 A 1 +ATOM 3160 C CG2 . THR A . . ? 37.4720001 -9.77700043 55.2809982 1 39.6157 ? 386 A 1 +ATOM 3161 C C . THR A . . ? 37.5629997 -6.8920002 55.8860016 1 34.4165 ? 386 A 1 +ATOM 3162 O O . THR A . . ? 36.9529991 -6.58799982 56.9129982 1 29.9386 ? 386 A 1 +ATOM 3163 N N . GLU A . . ? 37.1860008 -6.50400019 54.6660004 1 34.3218 ? 387 A 1 +ATOM 3164 C CA . GLU A . . ? 36.0320015 -5.64400005 54.4749985 1 37.1378 ? 387 A 1 +ATOM 3165 C CB . GLU A . . ? 36.1399994 -4.94199991 53.1500015 1 41.9396 ? 387 A 1 +ATOM 3166 C CG . GLU A . . ? 35.0489998 -3.8900001 53.0110016 1 49.4166 ? 387 A 1 +ATOM 3167 C CD . GLU A . . ? 34.973999 -3.29999995 51.6199989 1 52.1521 ? 387 A 1 +ATOM 3168 O OE1 . GLU A . . ? 35.8580017 -3.61100006 50.7879982 1 59.7536 ? 387 A 1 +ATOM 3169 O OE2 . GLU A . . ? 34.0219994 -2.53500009 51.3569984 1 60.5334 ? 387 A 1 +ATOM 3170 C C . GLU A . . ? 34.7099991 -6.41900015 54.5480003 1 39.528 ? 387 A 1 +ATOM 3171 O O . GLU A . . ? 34.5340004 -7.44399977 53.8919983 1 37.6847 ? 387 A 1 +ATOM 3172 N N . ILE A . . ? 33.7770004 -5.91099977 55.3610001 1 34.5404 ? 388 A 1 +ATOM 3173 C CA . ILE A . . ? 32.4329987 -6.45599985 55.4370003 1 34.3757 ? 388 A 1 +ATOM 3174 C CB . ILE A . . ? 31.8740005 -6.24800014 56.8740005 1 32.806 ? 388 A 1 +ATOM 3175 C CG1 . ILE A . . ? 32.5929985 -7.09499979 57.9329987 1 34.9808 ? 388 A 1 +ATOM 3176 C CG2 . ILE A . . ? 30.3619995 -6.5250001 56.8769989 1 31.7508 ? 388 A 1 +ATOM 3177 C CD1 . ILE A . . ? 32.4119987 -6.61800003 59.3339996 1 34.1864 ? 388 A 1 +ATOM 3178 C C . ILE A . . ? 31.5919991 -5.6869998 54.4370003 1 36.6258 ? 388 A 1 +ATOM 3179 O O . ILE A . . ? 31.5109997 -4.47100019 54.5830002 1 37.3483 ? 388 A 1 +ATOM 3180 N N . LYS A . . ? 31.0100002 -6.38899994 53.4480019 1 40.4122 ? 389 A 1 +ATOM 3181 C CA . LYS A . . ? 30.2119999 -5.8119998 52.3769989 1 46.6658 ? 389 A 1 +ATOM 3182 C CB . LYS A . . ? 30.8460007 -6.13399982 50.9970016 1 48.9645 ? 389 A 1 +ATOM 3183 C CG . LYS A . . ? 32.2529984 -5.66400003 50.8170013 1 52.4598 ? 389 A 1 +ATOM 3184 C CD . LYS A . . ? 32.7449989 -5.91499996 49.3769989 1 59.1474 ? 389 A 1 +ATOM 3185 C CE . LYS A . . ? 34.007 -5.14499998 49.0810013 1 68.2355 ? 389 A 1 +ATOM 3186 N NZ . LYS A . . ? 34.3320007 -5.08900023 47.6240005 1 73.2611 ? 389 A 1 +ATOM 3187 C C . LYS A . . ? 28.8120003 -6.42799997 52.4099998 1 49.2672 ? 389 A 1 +ATOM 3188 O O . LYS A . . ? 28.6539993 -7.56500006 52.8470001 1 50.1472 ? 389 A 1 +ATOM 3189 N N . GLY A . . ? 27.8040009 -5.70699978 51.9039993 1 45.0186 ? 390 A 1 +ATOM 3190 C CA . GLY A . . ? 26.4389992 -6.21500015 51.9140015 1 46.663 ? 390 A 1 +ATOM 3191 C C . GLY A . . ? 26.2830009 -7.41800022 50.9850006 1 59.0405 ? 390 A 1 +ATOM 3192 O O . GLY A . . ? 26.7140007 -8.52600002 51.3180008 1 67.0488 ? 390 A 1 +ATOM 3193 N N . SER A . . ? 25.6499996 -7.17199993 49.8370018 1 52.6504 ? 391 A 1 +ATOM 3194 C CA . SER A . . ? 25.7140007 -8.03299999 48.6660004 1 63.291 ? 391 A 1 +ATOM 3195 C CB . SER A . . ? 24.9860001 -7.33199978 47.5110016 1 70.2416 ? 391 A 1 +ATOM 3196 O OG . SER A . . ? 25.6310005 -6.09899998 47.2140007 1 65.9244 ? 391 A 1 +ATOM 3197 C C . SER A . . ? 27.1609993 -8.36100006 48.2900009 1 62.7624 ? 391 A 1 +ATOM 3198 O O . SER A . . ? 28.0690002 -8.10700035 49.0849991 1 91.1535 ? 391 A 1 +ATOM 3199 N N . ASN A . . ? 27.3619995 -8.99199963 47.1279984 1 61.4355 ? 392 A 1 +ATOM 3200 C CA . ASN A . . ? 28.6550007 -9.13399982 46.4560013 1 69.4851 ? 392 A 1 +ATOM 3201 C CB . ASN A . . ? 28.9160004 -7.88600016 45.5999985 1 75.044 ? 392 A 1 +ATOM 3202 C CG . ASN A . . ? 29.1329994 -6.62900019 46.4280014 1 76.1533 ? 392 A 1 +ATOM 3203 O OD1 . ASN A . . ? 28.8929996 -6.60200024 47.632 1 58.5616 ? 392 A 1 +ATOM 3204 N ND2 . ASN A . . ? 29.5960007 -5.55800009 45.7989998 1 88.8499 ? 392 A 1 +ATOM 3205 C C . ASN A . . ? 29.8999996 -9.37800026 47.3190002 1 74.0688 ? 392 A 1 +ATOM 3206 O O . ASN A . . ? 31.0289993 -9.01799965 46.9710007 1 68.917 ? 392 A 1 +ATOM 3207 N N . MSE A . . ? 29.7380009 -10.0100002 48.4690018 1 69.4695 ? 393 A 1 +ATOM 3208 C CA . MSE A . . ? 30.9489994 -10.2559996 49.2150002 1 67.6991 ? 393 A 1 +ATOM 3209 C CB . MSE A . . ? 30.7689991 -10.2069998 50.6580009 1 56.515 ? 393 A 1 +ATOM 3210 C CG . MSE A . . ? 32.1520004 -10.3769999 51.3089981 1 58.6334 ? 393 A 1 +ATOM 3211 SE SE . MSE A . . ? 31.8929996 -9.95699978 53.1209984 1 51.3038 ? 393 A 1 +ATOM 3212 C CE . MSE A . . ? 33.6069984 -10.5970001 53.9199982 1 48.6137 ? 393 A 1 +ATOM 3213 C C . MSE A . . ? 31.5569992 -11.592 48.8219986 1 67.5871 ? 393 A 1 +ATOM 3214 O O . MSE A . . ? 30.8530006 -12.5369997 48.4720001 1 63.1441 ? 393 A 1 +ATOM 3215 N N . ASP A . . ? 32.8899994 -11.618 48.8660011 1 67.7206 ? 394 A 1 +ATOM 3216 C CA . ASP A . . ? 33.644001 -12.8369999 48.6819992 1 64.8026 ? 394 A 1 +ATOM 3217 C CB . ASP A . . ? 35.0009995 -12.5150003 48.0130005 1 68.0591 ? 394 A 1 +ATOM 3218 C CG . ASP A . . ? 35.6780014 -13.7290001 47.4679985 1 65.0184 ? 394 A 1 +ATOM 3219 O OD1 . ASP A . . ? 35.1010017 -14.823 47.5919991 1 62.6664 ? 394 A 1 +ATOM 3220 O OD2 . ASP A . . ? 36.7869987 -13.5909996 46.9169998 1 68.5369 ? 394 A 1 +ATOM 3221 C C . ASP A . . ? 33.7750015 -13.4840002 50.0589981 1 58.9876 ? 394 A 1 +ATOM 3222 O O . ASP A . . ? 34.6669998 -13.1499996 50.8370018 1 52.843 ? 394 A 1 +ATOM 3223 N N . GLU A . . ? 32.868 -14.4169998 50.362999 1 52.6766 ? 395 A 1 +ATOM 3224 C CA . GLU A . . ? 32.9449997 -15.1420002 51.6240005 1 51.9803 ? 395 A 1 +ATOM 3225 C CB . GLU A . . ? 31.7730007 -16.1070004 51.7859993 1 57.5141 ? 395 A 1 +ATOM 3226 C CG . GLU A . . ? 30.4309998 -15.4399996 51.5890007 1 70.679 ? 395 A 1 +ATOM 3227 C CD . GLU A . . ? 29.2910004 -16.1599998 52.2659988 1 80.962 ? 395 A 1 +ATOM 3228 O OE1 . GLU A . . ? 29.1089993 -17.382 52.0299988 1 81.8179 ? 395 A 1 +ATOM 3229 O OE2 . GLU A . . ? 28.5849991 -15.4860001 53.0509987 1 71.915 ? 395 A 1 +ATOM 3230 C C . GLU A . . ? 34.2340012 -15.9490004 51.7630005 1 46.8127 ? 395 A 1 +ATOM 3231 O O . GLU A . . ? 34.5519981 -16.3789997 52.8619995 1 44.4488 ? 395 A 1 +ATOM 3232 N N . ARG A . . ? 34.9339981 -16.1959991 50.6399994 1 46.006 ? 396 A 1 +ATOM 3233 C CA . ARG A . . ? 36.2229996 -16.868 50.6990013 1 49.1091 ? 396 A 1 +ATOM 3234 C CB . ARG A . . ? 36.7519989 -17.1599998 49.3230019 1 52.9775 ? 396 A 1 +ATOM 3235 C CG . ARG A . . ? 35.9020004 -18.1580009 48.5429993 1 59.5423 ? 396 A 1 +ATOM 3236 C CD . ARG A . . ? 36.5330009 -18.4099998 47.1930008 1 64.4044 ? 396 A 1 +ATOM 3237 N NE . ARG A . . ? 36.6590004 -17.1599998 46.4539986 1 68.3821 ? 396 A 1 +ATOM 3238 C CZ . ARG A . . ? 37.2509995 -17.0270004 45.2770004 1 78.8716 ? 396 A 1 +ATOM 3239 N NH1 . ARG A . . ? 37.7519989 -18.0680008 44.6259995 1 77.1996 ? 396 A 1 +ATOM 3240 N NH2 . ARG A . . ? 37.3359985 -15.8149996 44.7340012 1 81.8482 ? 396 A 1 +ATOM 3241 C C . ARG A . . ? 37.2360001 -16.0270004 51.473999 1 46.4104 ? 396 A 1 +ATOM 3242 O O . ARG A . . ? 38.1590004 -16.5650005 52.0709991 1 45.3342 ? 396 A 1 +ATOM 3243 N N . LYS A . . ? 37.0369987 -14.71 51.519001 1 43.749 ? 397 A 1 +ATOM 3244 C CA . LYS A . . ? 37.882 -13.8579998 52.3440018 1 43.0679 ? 397 A 1 +ATOM 3245 C CB . LYS A . . ? 37.5719986 -12.3929996 52.0299988 1 42.3464 ? 397 A 1 +ATOM 3246 C CG . LYS A . . ? 38.1150017 -12.0249996 50.605999 1 47.0434 ? 397 A 1 +ATOM 3247 C CD . LYS A . . ? 38.0719986 -10.5150003 50.3089981 1 51.177 ? 397 A 1 +ATOM 3248 C CE . LYS A . . ? 38.5559998 -10.1540003 48.9329987 1 63.2854 ? 397 A 1 +ATOM 3249 N NZ . LYS A . . ? 39.9589996 -10.6110001 48.7109985 1 70.9598 ? 397 A 1 +ATOM 3250 C C . LYS A . . ? 37.7630005 -14.1429996 53.8390007 1 37.6118 ? 397 A 1 +ATOM 3251 O O . LYS A . . ? 38.6920013 -13.9060001 54.5950012 1 38.7982 ? 397 A 1 +ATOM 3252 N N . ILE A . . ? 36.6100006 -14.6569996 54.2750015 1 37.4288 ? 398 A 1 +ATOM 3253 C CA . ILE A . . ? 36.3969994 -14.8649998 55.6959991 1 35.782 ? 398 A 1 +ATOM 3254 C CB . ILE A . . ? 34.9249992 -15.0609999 56.0410004 1 35.9361 ? 398 A 1 +ATOM 3255 C CG1 . ILE A . . ? 34.1329994 -13.802 55.6819992 1 39.0769 ? 398 A 1 +ATOM 3256 C CG2 . ILE A . . ? 34.7789993 -15.4429998 57.5429993 1 33.6952 ? 398 A 1 +ATOM 3257 C CD1 . ILE A . . ? 32.5740013 -13.9989996 55.5719986 1 43.378 ? 398 A 1 +ATOM 3258 C C . ILE A . . ? 37.2509995 -16.0620003 56.0970001 1 38.1206 ? 398 A 1 +ATOM 3259 O O . ILE A . . ? 38.0369987 -15.9840002 57.0289993 1 34.9019 ? 398 A 1 +ATOM 3260 N N . GLU A . . ? 37.1269989 -17.1439991 55.3279991 1 37.8584 ? 399 A 1 +ATOM 3261 C CA . GLU A . . ? 37.9119987 -18.3439999 55.5289993 1 43.2424 ? 399 A 1 +ATOM 3262 C CB . GLU A . . ? 37.4490013 -19.3859997 54.4669991 1 52.0708 ? 399 A 1 +ATOM 3263 C CG . GLU A . . ? 38.3880005 -20.5599995 54.2280006 1 66.595 ? 399 A 1 +ATOM 3264 C CD . GLU A . . ? 38.5110016 -21.5270004 55.3880005 1 76.0028 ? 399 A 1 +ATOM 3265 O OE1 . GLU A . . ? 37.6959991 -21.4290009 56.3380013 1 72.017 ? 399 A 1 +ATOM 3266 O OE2 . GLU A . . ? 39.4230003 -22.3880005 55.3349991 1 92.3242 ? 399 A 1 +ATOM 3267 C C . GLU A . . ? 39.4119987 -18.0620003 55.4269981 1 42.2333 ? 399 A 1 +ATOM 3268 O O . GLU A . . ? 40.2019997 -18.6019993 56.2000008 1 44.8602 ? 399 A 1 +ATOM 3269 N N . GLU A . . ? 39.8030014 -17.191 54.4959984 1 42.7248 ? 400 A 1 +ATOM 3270 C CA . GLU A . . ? 41.1959991 -16.7870007 54.3650017 1 46.2163 ? 400 A 1 +ATOM 3271 C CB . GLU A . . ? 41.3009987 -15.8319998 53.1860008 1 53.2514 ? 400 A 1 +ATOM 3272 C CG . GLU A . . ? 42.6580009 -15.1920004 52.9370003 1 63.3326 ? 400 A 1 +ATOM 3273 C CD . GLU A . . ? 42.743 -14.3789997 51.644001 1 77.0424 ? 400 A 1 +ATOM 3274 O OE1 . GLU A . . ? 41.6910019 -14.158 50.9980011 1 86.9726 ? 400 A 1 +ATOM 3275 O OE2 . GLU A . . ? 43.8660011 -13.9680004 51.2719994 1 89.9804 ? 400 A 1 +ATOM 3276 C C . GLU A . . ? 41.7410011 -16.1399994 55.6409988 1 39.0762 ? 400 A 1 +ATOM 3277 O O . GLU A . . ? 42.848999 -16.4379997 56.0870018 1 37.6589 ? 400 A 1 +ATOM 3278 N N . ALA A . . ? 40.9580002 -15.2480001 56.25 1 34.4993 ? 401 A 1 +ATOM 3279 C CA . ALA A . . ? 41.3569984 -14.6099997 57.4830017 1 31.7526 ? 401 A 1 +ATOM 3280 C CB . ALA A . . ? 40.3429985 -13.5480003 57.7989998 1 31.1206 ? 401 A 1 +ATOM 3281 C C . ALA A . . ? 41.5400009 -15.6149998 58.632 1 31.7466 ? 401 A 1 +ATOM 3282 O O . ALA A . . ? 42.5519981 -15.6000004 59.3720016 1 31.1298 ? 401 A 1 +ATOM 3283 N N . ILE A . . ? 40.5629997 -16.5160007 58.776001 1 31.4203 ? 402 A 1 +ATOM 3284 C CA . ILE A . . ? 40.5740013 -17.4599991 59.8790016 1 31.8014 ? 402 A 1 +ATOM 3285 C CB . ILE A . . ? 39.2200012 -18.1870003 60.0750008 1 34.2927 ? 402 A 1 +ATOM 3286 C CG1 . ILE A . . ? 38.0610008 -17.2169991 60.2579994 1 34.1998 ? 402 A 1 +ATOM 3287 C CG2 . ILE A . . ? 39.3089981 -19.1949997 61.2200012 1 34.0007 ? 402 A 1 +ATOM 3288 C CD1 . ILE A . . ? 38.1559982 -16.3269997 61.3429985 1 33.5483 ? 402 A 1 +ATOM 3289 C C . ILE A . . ? 41.7210007 -18.4559994 59.6599998 1 33.993 ? 402 A 1 +ATOM 3290 O O . ILE A . . ? 42.3549995 -18.9009991 60.6209984 1 34.8883 ? 402 A 1 +ATOM 3291 N N . SER A . . ? 41.9970016 -18.7919998 58.401001 1 35.7072 ? 403 A 1 +ATOM 3292 C CA . SER A . . ? 43.0909996 -19.6959991 58.0740013 1 39.5922 ? 403 A 1 +ATOM 3293 C CB . SER A . . ? 43.0429993 -20.125 56.6230011 1 43.4513 ? 403 A 1 +ATOM 3294 O OG . SER A . . ? 41.9490013 -21.0079994 56.3909988 1 46.3673 ? 403 A 1 +ATOM 3295 C C . SER A . . ? 44.4410019 -19.052 58.3790016 1 40.3205 ? 403 A 1 +ATOM 3296 O O . SER A . . ? 45.3460007 -19.7199993 58.8989983 1 38.8131 ? 403 A 1 +ATOM 3297 N N . LEU A . . ? 44.5589981 -17.7520008 58.0699997 1 36.6484 ? 404 A 1 +ATOM 3298 C CA . LEU A . . ? 45.7330017 -16.9750004 58.4550018 1 37.4697 ? 404 A 1 +ATOM 3299 C CB . LEU A . . ? 45.5789986 -15.5369997 57.9500008 1 40.2194 ? 404 A 1 +ATOM 3300 C CG . LEU A . . ? 46.7919998 -14.599 58.0730019 1 44.0812 ? 404 A 1 +ATOM 3301 C CD1 . LEU A . . ? 47.8670006 -14.9729996 57.1090012 1 49.6682 ? 404 A 1 +ATOM 3302 C CD2 . LEU A . . ? 46.3829994 -13.165 57.8079987 1 46.3656 ? 404 A 1 +ATOM 3303 C C . LEU A . . ? 45.9720001 -16.9459991 59.9640007 1 34.1791 ? 404 A 1 +ATOM 3304 O O . LEU A . . ? 47.112999 -17.059 60.4360008 1 35.288 ? 404 A 1 +ATOM 3305 N N . LEU A . . ? 44.8959999 -16.7749996 60.7480011 1 29.2724 ? 405 A 1 +ATOM 3306 C CA . LEU A . . ? 45.0369987 -16.8050003 62.1910019 1 28.787 ? 405 A 1 +ATOM 3307 C CB . LEU A . . ? 43.6910019 -16.4200001 62.8440018 1 27.6511 ? 405 A 1 +ATOM 3308 C CG . LEU A . . ? 43.6479988 -16.4440002 64.3430023 1 25.6744 ? 405 A 1 +ATOM 3309 C CD1 . LEU A . . ? 44.6150017 -15.474 64.901001 1 27.4052 ? 405 A 1 +ATOM 3310 C CD2 . LEU A . . ? 42.2700005 -16.1529999 64.8450012 1 25.7936 ? 405 A 1 +ATOM 3311 C C . LEU A . . ? 45.4980011 -18.1819992 62.6629982 1 29.0003 ? 405 A 1 +ATOM 3312 O O . LEU A . . ? 46.362999 -18.2819996 63.5330009 1 30.8937 ? 405 A 1 +ATOM 3313 N N . LYS A . . ? 44.9029999 -19.2469997 62.1160011 1 33.1317 ? 406 A 1 +ATOM 3314 C CA . LYS A . . ? 45.2540016 -20.6009998 62.5239983 1 35.6245 ? 406 A 1 +ATOM 3315 C CB . LYS A . . ? 44.3540001 -21.618 61.8219986 1 39.6883 ? 406 A 1 +ATOM 3316 C CG . LYS A . . ? 44.5929985 -23.0629997 62.2750015 1 46.3531 ? 406 A 1 +ATOM 3317 C CD . LYS A . . ? 43.7579994 -24.0219994 61.5209999 1 52.9385 ? 406 A 1 +ATOM 3318 C CE . LYS A . . ? 43.8199997 -25.4220009 62.0890007 1 59.4681 ? 406 A 1 +ATOM 3319 N NZ . LYS A . . ? 45.105999 -26.0809994 61.7550011 1 62.7194 ? 406 A 1 +ATOM 3320 C C . LYS A . . ? 46.7420006 -20.9099998 62.3040009 1 38.8797 ? 406 A 1 +ATOM 3321 O O . LYS A . . ? 47.4179993 -21.4169998 63.2050018 1 39.1558 ? 406 A 1 +ATOM 3322 N N . LYS A . . ? 47.2509995 -20.5499992 61.1259995 1 38.2031 ? 407 A 1 +ATOM 3323 C CA . LYS A . . ? 48.6619987 -20.7089996 60.7840004 1 42.7907 ? 407 A 1 +ATOM 3324 C CB . LYS A . . ? 48.8549995 -20.3040009 59.3269997 1 48.0633 ? 407 A 1 +ATOM 3325 C CG . LYS A . . ? 50.2270012 -20.6189995 58.7439995 1 55.9383 ? 407 A 1 +ATOM 3326 C CD . LYS A . . ? 50.1980019 -20.4729996 57.2400017 1 66.2242 ? 407 A 1 +ATOM 3327 C CE . LYS A . . ? 51.3860016 -21.1070004 56.5559998 1 74.5958 ? 407 A 1 +ATOM 3328 N NZ . LYS A . . ? 52.6209984 -20.3400002 56.8050003 1 82.4951 ? 407 A 1 +ATOM 3329 C C . LYS A . . ? 49.5789986 -19.8710003 61.6780014 1 42.92 ? 407 A 1 +ATOM 3330 O O . LYS A . . ? 50.6790009 -20.2950001 62.0519981 1 40.0694 ? 407 A 1 +ATOM 3331 N N . GLU A . . ? 49.112999 -18.6779995 62.0419998 1 36.1868 ? 408 A 1 +ATOM 3332 C CA . GLU A . . ? 49.8419991 -17.8579998 62.993 1 39.1747 ? 408 A 1 +ATOM 3333 C CB . GLU A . . ? 49.1349983 -16.5030003 63.1209984 1 44.7133 ? 408 A 1 +ATOM 3334 C CG . GLU A . . ? 49.8549995 -15.4910002 63.9840012 1 51.7046 ? 408 A 1 +ATOM 3335 C CD . GLU A . . ? 51.2410011 -15.1029997 63.493 1 68.4409 ? 408 A 1 +ATOM 3336 O OE1 . GLU A . . ? 51.4640007 -15.099 62.2579994 1 72.7109 ? 408 A 1 +ATOM 3337 O OE2 . GLU A . . ? 52.0890007 -14.757 64.348999 1 77.1123 ? 408 A 1 +ATOM 3338 C C . GLU A . . ? 49.9480019 -18.4960003 64.3799973 1 39.9589 ? 408 A 1 +ATOM 3339 O O . GLU A . . ? 50.9510002 -18.3479996 65.060997 1 43.3606 ? 408 A 1 +ATOM 3340 N N . LEU A . . ? 48.8839989 -19.1609993 64.8300018 1 34.5944 ? 409 A 1 +ATOM 3341 C CA . LEU A . . ? 48.8400002 -19.7059994 66.1760025 1 39.0226 ? 409 A 1 +ATOM 3342 C CB . LEU A . . ? 47.3959999 -19.8369999 66.6650009 1 33.4685 ? 409 A 1 +ATOM 3343 C CG . LEU A . . ? 46.7400017 -18.5330009 66.9000015 1 34.3548 ? 409 A 1 +ATOM 3344 C CD1 . LEU A . . ? 45.2910004 -18.691 67.1760025 1 37.1598 ? 409 A 1 +ATOM 3345 C CD2 . LEU A . . ? 47.394001 -17.8129997 68.0699997 1 32.9936 ? 409 A 1 +ATOM 3346 C C . LEU A . . ? 49.5379982 -21.0550003 66.2149963 1 45.0117 ? 409 A 1 +ATOM 3347 O O . LEU A . . ? 49.8800011 -21.5289993 67.2890015 1 47.3557 ? 409 A 1 +ATOM 3348 N N . GLU A . . ? 49.7010002 -21.6660004 65.0449982 1 47.0171 ? 410 A 1 +ATOM 3349 C CA . GLU A . . ? 50.4970016 -22.8689995 64.9229965 1 57.5484 ? 410 A 1 +ATOM 3350 C CB . GLU A . . ? 50.1450005 -23.6529999 63.6669998 1 62.4419 ? 410 A 1 +ATOM 3351 C CG . GLU A . . ? 48.8720016 -24.4619999 63.7519989 1 70.3287 ? 410 A 1 +ATOM 3352 C CD . GLU A . . ? 48.6959991 -25.3129997 62.5029984 1 89.957 ? 410 A 1 +ATOM 3353 O OE1 . GLU A . . ? 48.4029999 -24.7329998 61.4300003 1 75.4893 ? 410 A 1 +ATOM 3354 O OE2 . GLU A . . ? 48.9020004 -26.5480003 62.5800018 1 110.611 ? 410 A 1 +ATOM 3355 C C . GLU A . . ? 51.9850006 -22.427 64.9150009 1 71.5955 ? 410 A 1 +ATOM 3356 O O . GLU A . . ? 52.5359993 -21.9459991 63.8989983 1 72.2991 ? 410 A 1 +ATOM 3357 O OXT . GLU A . . ? 52.625 -22.5450001 65.9489975 1 66.4195 ? 410 A 1 diff --git a/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.mtz b/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.mtz new file mode 100644 index 00000000..871e05bd Binary files /dev/null and b/tests/resources/1vme/1vme_final_crystalframe_0.5occA_0.5occB_1.80A.mtz differ diff --git a/tests/rewards/reward_input_helpers.py b/tests/rewards/reward_input_helpers.py new file mode 100644 index 00000000..fa613b76 --- /dev/null +++ b/tests/rewards/reward_input_helpers.py @@ -0,0 +1,18 @@ +"""Shared input builders for reward tests.""" + +import torch +from sampleworks.utils.elements import elements_to_scattering_indices + + +def build_scattering_indices(atom_array, device: torch.device) -> torch.Tensor: + """Map biotite element symbols to scattering-tensor indices (production path). + + Mirrors ``RewardInputs.from_atom_array``: uses ``elements_to_scattering_indices`` + (so ionic forms resolve correctly) and ``dtype=torch.long``. Shared by the reward + test files (contract + structure-factor) so they build ``elements`` identically. + """ + return torch.tensor( + elements_to_scattering_indices(atom_array.element), + device=device, + dtype=torch.long, + ) diff --git a/tests/rewards/test_real_space_density_reward.py b/tests/rewards/test_real_space_density_reward.py index dc3c6220..ef66d3a5 100644 --- a/tests/rewards/test_real_space_density_reward.py +++ b/tests/rewards/test_real_space_density_reward.py @@ -1,13 +1,16 @@ -"""Tests for real-space density reward function. - -This module tests the RealSpaceRewardFunction class from -sampleworks.core.rewards.real_space_density, validating that it: -1. Produces outputs with high correlation with underlying electron density -2. Is properly vmappable and usable in guidance scalers (FK steering) -3. Handles gradients correctly for optimization -4. Works with various batch shapes and edge cases - -# TODO: Generalize this across reward functions, move to different file +"""Tests specific to the real-space density reward function. + +Reward-agnostic contract tests (interface, relative correlation, coordinate gradients, +batch/edge handling) have been extracted to ``test_reward_function_contract.py``, where +they run against every reward function. What remains here is specific to +``RealSpaceRewardFunction`` (``sampleworks.core.rewards.real_space_density``) or to the +real-space density forward model: + +1. Scattering-parameter setup / element normalization (forward model). +2. ``precompute_unique_combinations`` / vmap support (``PrecomputableRewardFunctionProtocol``). +3. ``structure_to_reward_input`` (not implemented by SFC). (Batch=1 occupancy gradients are + now reward-agnostic and live in ``test_reward_function_contract.py``.) +4. The single-atom case (SFC fixes topology at ``prepare()``). """ from functools import partial @@ -23,7 +26,6 @@ ) from sampleworks.core.rewards.real_space_density import ( extract_density_inputs_from_atomarray, - RealSpaceRewardFunction, setup_scattering_params, ) @@ -109,254 +111,6 @@ def test_completely_unknown_element_falls_back_to_zero_density( assert params[0].sum().item() == 0 -@pytest.mark.gpu -@pytest.mark.slow -class TestRewardFunctionBasics: - """Test basic functionality of the RealSpaceRewardFunction class.""" - - def test_reward_function_initialization(self, reward_function_1vme): - """Test that RealSpaceRewardFunction can be instantiated.""" - assert reward_function_1vme is not None - assert isinstance(reward_function_1vme, RealSpaceRewardFunction) - - def test_reward_function_call_shapes(self, reward_function_1vme, test_coordinates_1vme, device): - """Test output shapes are correct for various input shapes.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - # Test single structure [N_atoms, 3] - loss = reward_function_1vme( - coordinates=coords, - elements=elements, - b_factors=b_factors, - occupancies=occupancies, - ) - assert loss.shape == torch.Size([]) - assert loss.ndim == 0 - - # Test batch [batch_size, N_atoms, 3] - batch_size = 3 - loss = reward_function_1vme( - coordinates=coords.unsqueeze(0).expand(batch_size, -1, -1), - elements=elements.unsqueeze(0).expand(batch_size, -1), - b_factors=b_factors.unsqueeze(0).expand(batch_size, -1), - occupancies=occupancies.unsqueeze(0).expand(batch_size, -1), - ) - assert loss.shape == torch.Size([]) - assert loss.ndim == 0 - - def test_reward_function_output_is_scalar( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that single structure returns scalar loss.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - loss = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - assert isinstance(loss, torch.Tensor) - assert loss.numel() == 1 - assert loss.item() >= 0.0 - - def test_reward_function_deterministic( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that same inputs give same outputs.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - loss1 = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - loss2 = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - torch.testing.assert_close(loss1, loss2) - - -@pytest.mark.gpu -@pytest.mark.slow -class TestDensityCorrelation: - """Test that reward function correlates with underlying electron density.""" - - def test_perfect_structure_has_low_loss( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that true structure coordinates give low loss.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - loss = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - assert loss.item() < 1.0 - - def test_perturbed_structure_has_higher_loss( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that perturbed coordinates give higher loss than true structure.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - loss_true = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - torch.manual_seed(42) - perturbation = torch.randn_like(coords) * 0.5 - coords_perturbed = coords + perturbation - - loss_perturbed = reward_function_1vme( - coordinates=coords_perturbed.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - assert loss_perturbed.item() > loss_true.item() - - def test_random_structure_has_high_loss( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that random coordinates give very high loss.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - loss_true = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - torch.manual_seed(42) - coords_random = torch.randn_like(coords) * 10.0 - - loss_random = reward_function_1vme( - coordinates=coords_random.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - assert loss_random.item() > loss_true.item() * 2.0 - - def test_loss_monotonic_with_perturbation( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test loss increases monotonically with perturbation magnitude.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - torch.manual_seed(42) - perturbation_direction = torch.randn_like(coords) - perturbation_direction = perturbation_direction / perturbation_direction.norm() - - losses = [] - for magnitude in [0.0, 0.2, 0.5, 1.0, 2.0]: - coords_pert = coords + perturbation_direction * magnitude - loss = reward_function_1vme( - coordinates=coords_pert.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - losses.append(loss.item()) - - for i in range(len(losses) - 1): - assert losses[i + 1] >= losses[i] - 1e-6 - - @pytest.mark.gpu @pytest.mark.slow class TestVmapCompatibility: @@ -557,205 +311,10 @@ def test_vmap_consistency(self, reward_function_1vme, test_coordinates_1vme, dev torch.testing.assert_close(result_vmap, result_sequential, rtol=1e-1, atol=5e-4) -@pytest.mark.gpu -@pytest.mark.slow -class TestGradientFlow: - """Test gradient computation for coordinate optimization.""" - - def test_gradients_wrt_coordinates(self, reward_function_1vme, test_coordinates_1vme, device): - """Test gradients flow through coordinates.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - coords_opt = coords.clone().unsqueeze(0).requires_grad_(True) - - loss = reward_function_1vme( - coordinates=coords_opt, - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - loss.backward() - - assert coords_opt.grad is not None - assert torch.all(torch.isfinite(coords_opt.grad)) - assert torch.any(coords_opt.grad != 0) - - def test_gradients_wrt_occupancies(self, reward_function_1vme, test_coordinates_1vme, device): - """Test gradients flow through occupancies when not using pre-computed.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - occupancies_opt = occupancies.clone().unsqueeze(0).requires_grad_(True) - - loss = reward_function_1vme( - coordinates=coords.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies_opt, - ) - - loss.backward() - - assert occupancies_opt.grad is not None - assert torch.all(torch.isfinite(occupancies_opt.grad)) - - def test_gradient_descent_improves_loss( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test that gradient descent on coordinates reduces loss.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - torch.manual_seed(42) - perturbation = torch.randn_like(coords) * 0.5 - coords_opt = (coords + perturbation).unsqueeze(0).requires_grad_(True) - - optimizer = torch.optim.Adam([coords_opt], lr=0.01) - - loss_initial = reward_function_1vme( - coordinates=coords_opt, - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ).item() - - for _ in range(10): - optimizer.zero_grad() - loss = reward_function_1vme( - coordinates=coords_opt, - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - loss.backward() - optimizer.step() - - loss_final = reward_function_1vme( - coordinates=coords_opt, - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ).item() - - assert loss_final < loss_initial - - def test_gradient_magnitudes_reasonable( - self, reward_function_1vme, test_coordinates_1vme, device - ): - """Test gradient magnitudes are in reasonable range.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - coords_opt = coords.clone().unsqueeze(0).requires_grad_(True) - - loss = reward_function_1vme( - coordinates=coords_opt, - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - loss.backward() - - assert coords_opt.grad is not None - grad_norm = coords_opt.grad.norm().item() - - assert grad_norm > 0 - assert grad_norm < 1e6 - - -@pytest.mark.gpu -@pytest.mark.slow -@pytest.mark.parametrize( - "shape", - [ - (1, "N_atoms", 3), - (3, "N_atoms", 3), - (5, "N_atoms", 3), - ], - ids=["single", "ensemble-3", "ensemble-5"], -) -class TestBatchHandling: - """Test handling of various batch shapes.""" - - def test_batch_shape(self, reward_function_1vme, test_coordinates_1vme, device, shape): - """Test various batch shapes produce valid outputs.""" - coords, atom_array = test_coordinates_1vme - batch_size = shape[0] - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - coords_batch = coords.unsqueeze(0).expand(batch_size, -1, -1) - elements_batch = elements.unsqueeze(0).expand(batch_size, -1) - b_factors_batch = b_factors.unsqueeze(0).expand(batch_size, -1) - occupancies_batch = occupancies.unsqueeze(0).expand(batch_size, -1) - - loss = reward_function_1vme( - coordinates=coords_batch, - elements=elements_batch, - b_factors=b_factors_batch, - occupancies=occupancies_batch, - ) - - assert loss.shape == torch.Size([]) - assert torch.isfinite(loss) - - @pytest.mark.gpu @pytest.mark.slow class TestEdgeCases: - """Test edge cases and error handling.""" + """RealSpace-specific edge cases (shared edge cases are in the contract file).""" def test_single_atom(self, reward_function_1vme, test_coordinates_1vme, device): """Test with just one atom.""" @@ -775,62 +334,6 @@ def test_single_atom(self, reward_function_1vme, test_coordinates_1vme, device): assert torch.isfinite(loss) - def test_large_ensemble(self, reward_function_1vme, test_coordinates_1vme, device): - """Test with large ensemble sizes.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - batch_size = 20 - coords_batch = coords.unsqueeze(0).expand(batch_size, -1, -1) - elements_batch = elements.unsqueeze(0).expand(batch_size, -1) - b_factors_batch = b_factors.unsqueeze(0).expand(batch_size, -1) - occupancies_batch = occupancies.unsqueeze(0).expand(batch_size, -1) - - loss = reward_function_1vme( - coordinates=coords_batch, - elements=elements_batch, - b_factors=b_factors_batch, - occupancies=occupancies_batch, - ) - - assert torch.isfinite(loss) - - def test_numerical_stability(self, reward_function_1vme, test_coordinates_1vme, device): - """Test with extreme coordinate values.""" - coords, atom_array = test_coordinates_1vme - - elements = torch.tensor( - [ - ELEMENT_TO_ATOMIC_NUM[e.upper() if len(e) == 1 else e[0].upper() + e[1:].lower()] - for e in atom_array.element - ], - device=device, - dtype=torch.float32, - ) - b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) - occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) - - coords_far = coords + torch.randn_like(coords) * 1e9 - - loss = reward_function_1vme( - coordinates=coords_far.unsqueeze(0), - elements=elements.unsqueeze(0), - b_factors=b_factors.unsqueeze(0), - occupancies=occupancies.unsqueeze(0), - ) - - assert torch.isfinite(loss) - def test_structure_to_reward_input(self, reward_function_1vme, structure_1vme_density): """Test structure_to_reward_input function.""" inputs = reward_function_1vme.structure_to_reward_input(structure_1vme_density) diff --git a/tests/rewards/test_reward_function_contract.py b/tests/rewards/test_reward_function_contract.py new file mode 100644 index 00000000..2262393c --- /dev/null +++ b/tests/rewards/test_reward_function_contract.py @@ -0,0 +1,300 @@ +"""Reward-agnostic contract tests, parametrized over every reward function. + +These tests exercise behavior that any `RewardFunctionProtocol` implementation must +satisfy (see `sampleworks.core.rewards.protocol`), and run against both +`RealSpaceRewardFunction` and `StructureFactorRewardFunction` via the `reward_case` +fixture. They were extracted from `test_real_space_density_reward.py` (whose header asked +for exactly this generalization). + +Only *reward-agnostic* checks live here: +- Absolute loss thresholds ARE shared, but the value is per-reward (see `_LOSS_THRESHOLDS`): + both losses are now on normalized, interpretable scales — RealSpace is normalized density + (sigma units) and SFC scores normalized E-values (`normalize_amplitude=True`, + unit-variance per resolution shell). Correlation is still checked relatively + (true < perturbed < random, monotonic) on top of the absolute bar. +- The batch=1 occupancy-gradient check IS shared (both rewards consume the single conformer's + occupancy); see `test_gradients_wrt_occupancies` below. Tests that change atom count / + topology (single-atom) or rely on `precompute_unique_combinations` / + `structure_to_reward_input` stay in the reward-specific files, since SFC fixes topology at + `prepare()` and does not implement those methods. Per-conformer (batch>1) occupancy/B is + also SF-specific: SFC has no batch occupancy/B axis, so the SF reward rejects non-broadcast + input (see `test_structure_factor_reward.py`). + +Each reward runs against its own self-consistent data bundle (see `reward_case`): the SFC +case uses a committed crystal-frame chain-A 1vme model cif + matching synthetic MTZ +(`1vme_final_crystalframe_0.5occA_0.5occB_1.80A.{cif,mtz}`), while real_space keeps the +recentered carved cif + `.ccp4` map. The SFC case still skips gracefully if its MTZ is +absent (see the `mtz_path_1vme` fixture). +""" + +from dataclasses import dataclass + +import pytest +import torch +from sampleworks.core.rewards.protocol import RewardFunctionProtocol + +from tests.rewards.reward_input_helpers import build_scattering_indices + + +# Every test exercises CUDA-targeted reward code on the `device` fixture (try_gpu), so the +# whole module is gpu-marked. Deliberately NOT `slow`: measured warm per-test time is <2.5s +# (slowest is the SFC gradient-descent loop at ~2.4s; the rest are sub-second). The ~11s of +# fixed cost is one-time import + session-scoped reward construction, which is paid once per +# pytest invocation and cannot be skipped by `slow`-marking these tests. +pytestmark = pytest.mark.gpu + + +@dataclass +class RewardCase: + """A reward function bundled with a standard set of per-atom inputs for one structure.""" + + name: str + reward_function: RewardFunctionProtocol + coords: torch.Tensor # [N, 3] + elements: torch.Tensor # [N] + b_factors: torch.Tensor # [N] + occupancies: torch.Tensor # [N] + + def batch(self, n: int = 1, coords: torch.Tensor | None = None) -> dict: + """Build a [B, ...] kwargs dict by expanding the stored inputs over a batch.""" + c = self.coords if coords is None else coords + return dict( + coordinates=c.unsqueeze(0).expand(n, -1, -1), + elements=self.elements.unsqueeze(0).expand(n, -1), + b_factors=self.b_factors.unsqueeze(0).expand(n, -1), + occupancies=self.occupancies.unsqueeze(0).expand(n, -1), + ) + + +# Per-reward bundles: each param resolves its OWN coordinates/atom_array/reward so the +# inputs are self-consistent with that reward's target. real_space uses the recentered +# carved 1vme (matches its .ccp4 map frame); structure_factor uses the crystal-frame +# chain-A model the synthetic MTZ was generated from (recentering corrupts SF symmetry +# mates). Sharing one structure across both would feed SFC coordinates from the wrong +# frame. +_REWARD_BUNDLES = { + "real_space": ("test_coordinates_1vme", "reward_function_1vme"), + "structure_factor": ("test_coordinates_1vme_sf", "reward_function_1vme_sf"), +} + +# Absolute loss bar for the TRUE structure, per reward. Both losses are MSE on normalized +# quantities (RealSpace: density in sigma units; SFC: E-values, unit-variance per shell), so +# a wrong/random model scores ~O(1) while the true model scores ~0. Measured for the SFC +# case (synthetic MTZ from the same model): true E-MSE ~2e-14, 0.5A-perturbed ~0.34, +# random ~0.44 — so 0.1 sits an order of magnitude above numerical zero and ~3x below the +# smallest perturbation signal. +_LOSS_THRESHOLDS = { + "real_space": 1.0, + "structure_factor": 0.1, +} + + +@pytest.fixture(params=list(_REWARD_BUNDLES)) +def reward_case(request, device: torch.device) -> RewardCase: + coords_fixture, reward_fixture = _REWARD_BUNDLES[request.param] + coords, atom_array = request.getfixturevalue(coords_fixture) + elements = build_scattering_indices(atom_array, device) + b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) + occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) + + reward_function = request.getfixturevalue(reward_fixture) # SFC skips here if the MTZ is absent + return RewardCase(request.param, reward_function, coords, elements, b_factors, occupancies) + + +class TestRewardFunctionInterface: + """Output type/shape contract any reward must satisfy.""" + + def test_reward_function_conforms_to_protocol(self, reward_case): + assert isinstance(reward_case.reward_function, RewardFunctionProtocol) + + def test_reward_function_call_shapes(self, reward_case): + """Single [N,3] and batched [B,N,3] inputs both return a scalar.""" + for n in (1, 3): + loss = reward_case.reward_function(**reward_case.batch(n)) + assert loss.shape == torch.Size([]) + assert loss.ndim == 0 + + def test_reward_function_output_is_scalar(self, reward_case): + loss = reward_case.reward_function(**reward_case.batch(1)) + assert isinstance(loss, torch.Tensor) + assert loss.numel() == 1 + assert loss.item() >= 0.0 + + def test_reward_function_deterministic(self, reward_case): + """Same inputs give the same output.""" + loss1 = reward_case.reward_function(**reward_case.batch(1)) + loss2 = reward_case.reward_function(**reward_case.batch(1)) + torch.testing.assert_close(loss1, loss2) + + +class TestRewardCorrelation: + """Loss must rank structures by correctness (absolute bar + relative ordering).""" + + def test_perfect_structure_has_low_loss(self, reward_case): + """The true structure clears the per-reward absolute bar (normalized scales).""" + loss = reward_case.reward_function(**reward_case.batch(1)).item() + assert loss < _LOSS_THRESHOLDS[reward_case.name] + + def test_perturbed_structure_has_higher_loss(self, reward_case): + loss_true = reward_case.reward_function(**reward_case.batch(1)).item() + + torch.manual_seed(42) + coords_perturbed = reward_case.coords + torch.randn_like(reward_case.coords) * 0.5 + loss_perturbed = reward_case.reward_function( + **reward_case.batch(1, coords=coords_perturbed) + ).item() + + assert loss_perturbed > loss_true + + def test_random_structure_has_higher_loss(self, reward_case): + """Random coordinates score worse than the true structure. + + The original RealSpace test required random > 2x true; that 2x margin is a + RealSpace-scale assumption, so the shared contract only asserts the robust + ordering (random > true). Tighten per-reward if desired once SFC data lands. + """ + loss_true = reward_case.reward_function(**reward_case.batch(1)).item() + + torch.manual_seed(42) + coords_random = torch.randn_like(reward_case.coords) * 10.0 + loss_random = reward_case.reward_function( + **reward_case.batch(1, coords=coords_random) + ).item() + + assert loss_random > loss_true + + def test_loss_monotonic_with_perturbation(self, reward_case): + """Loss increases (non-strictly) with perturbation magnitude.""" + torch.manual_seed(42) + direction = torch.randn_like(reward_case.coords) + direction = direction / direction.norm() + + losses = [] + for magnitude in [0.0, 0.2, 0.5, 1.0, 2.0]: + coords_pert = reward_case.coords + direction * magnitude + losses.append( + reward_case.reward_function(**reward_case.batch(1, coords=coords_pert)).item() + ) + + for i in range(len(losses) - 1): + assert losses[i + 1] >= losses[i] - 1e-6 + + +class TestRewardGradientFlow: + """Gradients must flow w.r.t. coordinates for guided sampling / optimization.""" + + def test_gradients_wrt_coordinates(self, reward_case): + coords_opt = reward_case.coords.clone().unsqueeze(0).requires_grad_(True) + loss = reward_case.reward_function( + coordinates=coords_opt, + elements=reward_case.elements.unsqueeze(0), + b_factors=reward_case.b_factors.unsqueeze(0), + occupancies=reward_case.occupancies.unsqueeze(0), + ) + loss.backward() + + assert coords_opt.grad is not None + assert torch.all(torch.isfinite(coords_opt.grad)) + assert torch.any(coords_opt.grad != 0) + # Magnitude sanity: non-zero but not exploding (NaN/inf already ruled out above). + assert 0 < coords_opt.grad.norm().item() < 1e6 + + def test_gradients_wrt_occupancies(self, reward_case): + """Occupancy must be differentiable (batch=1). + + At batch=1 every reward consumes the single conformer's occupancy: RealSpace feeds + the full occupancies tensor, and SFC wires occupancies[0] (the only row) into the + graph. Per-conformer (batch>1) occupancy is NOT a shared contract — SFC has no batch + occupancy axis (only occupancies[0] is used); that asymmetry lives in the SF-specific + tests. Mirrors test_gradients_wrt_coordinates: finiteness only, no nonzero assertion + (the gradient can vanish near the synthetic-data minimum). + """ + occupancies_opt = reward_case.occupancies.clone().unsqueeze(0).requires_grad_(True) + loss = reward_case.reward_function( + coordinates=reward_case.coords.unsqueeze(0), + elements=reward_case.elements.unsqueeze(0), + b_factors=reward_case.b_factors.unsqueeze(0), + occupancies=occupancies_opt, + ) + loss.backward() + + assert occupancies_opt.grad is not None + assert torch.all(torch.isfinite(occupancies_opt.grad)) + + def test_gradient_descent_improves_loss(self, reward_case): + torch.manual_seed(42) + perturbation = torch.randn_like(reward_case.coords) * 0.5 + coords_opt = (reward_case.coords + perturbation).unsqueeze(0).requires_grad_(True) + optimizer = torch.optim.Adam([coords_opt], lr=0.01) + + def loss_fn(): + return reward_case.reward_function( + coordinates=coords_opt, + elements=reward_case.elements.unsqueeze(0), + b_factors=reward_case.b_factors.unsqueeze(0), + occupancies=reward_case.occupancies.unsqueeze(0), + ) + + loss_initial = loss_fn().item() + for _ in range(10): + optimizer.zero_grad() + loss = loss_fn() + loss.backward() + optimizer.step() + loss_final = loss_fn().item() + + assert loss_final < loss_initial + + def test_gradient_descent_loss_trace(self, reward_case): + """TEMP (exploration): print the per-step loss for the 10-step descent.""" + torch.manual_seed(42) + perturbation = torch.randn_like(reward_case.coords) * 0.5 + coords_opt = (reward_case.coords + perturbation).unsqueeze(0).requires_grad_(True) + optimizer = torch.optim.Adam([coords_opt], lr=0.01) + + def loss_fn(): + return reward_case.reward_function( + coordinates=coords_opt, + elements=reward_case.elements.unsqueeze(0), + b_factors=reward_case.b_factors.unsqueeze(0), + occupancies=reward_case.occupancies.unsqueeze(0), + ) + + print(f"\n[{reward_case.name}] initial: {loss_fn().item():.6e}") + for i in range(10): + optimizer.zero_grad() + loss = loss_fn() + loss.backward() + optimizer.step() + with torch.no_grad(): + print(f"[{reward_case.name}] after step {i + 1:2d}: {loss_fn().item():.6e}") + + +# Batch sizes span a single conformer up to a 20-member ensemble. All run under the +# module-level gpu mark; even batch=20 is sub-second (measured ~0.5s), so none is `slow`. +@pytest.mark.parametrize( + "batch_size", + [ + pytest.param(1, id="single"), + pytest.param(3, id="ensemble-3"), + pytest.param(5, id="ensemble-5"), + pytest.param(20, id="ensemble-20"), + ], +) +class TestRewardBatchHandling: + """Various batch shapes (incl. a large ensemble) produce a valid finite scalar.""" + + def test_batch_shape(self, reward_case, batch_size): + loss = reward_case.reward_function(**reward_case.batch(batch_size)) + assert loss.shape == torch.Size([]) + assert torch.isfinite(loss) + + +class TestRewardEdgeCases: + """Edge cases that keep the (prepared) atom topology intact.""" + + def test_numerical_stability(self, reward_case): + """Extreme coordinate values still produce a finite loss.""" + coords_far = reward_case.coords + torch.randn_like(reward_case.coords) * 1e9 + loss = reward_case.reward_function(**reward_case.batch(1, coords=coords_far)) + assert torch.isfinite(loss) diff --git a/tests/rewards/test_structure_factor_reward.py b/tests/rewards/test_structure_factor_reward.py new file mode 100644 index 00000000..8f1a2594 --- /dev/null +++ b/tests/rewards/test_structure_factor_reward.py @@ -0,0 +1,59 @@ +"""Tests specific to the structure-factor (reciprocal-space) reward function. + +Reward-agnostic contract tests (interface, relative correlation, coordinate gradients, +batch=1 occupancy gradients, batch/edge handling) live in +``test_reward_function_contract.py``, where they run against every reward. What remains +here is specific to ``StructureFactorRewardFunction`` +(``sampleworks.core.rewards.structure_factor``) or to SFcalculator's forward model. + +The headline SF-specific behavior is that SFcalculator has **no per-conformer (batch) +occupancy/B axis**: ``F_protein_batch`` batches only coordinates (its docstring still reads +``TODO: Support batched B factors``), so ``__call__`` can only honor a single shared +occupancy/B vector. Rather than silently using row 0 and dropping the rest, the reward +*rejects* non-broadcast occupancy/B — making the limitation a loud, caller-visible +invariant instead of a latent footgun. See ``test_per_conformer_occupancy_or_b_raises``. +""" + +import pytest +import torch + +from tests.rewards.reward_input_helpers import build_scattering_indices + + +@pytest.mark.gpu +@pytest.mark.slow +class TestStructureFactorOccupancy: + """SFC has no per-conformer occupancy/B axis; the reward enforces broadcast-identical input.""" + + @pytest.mark.parametrize("field", ["occupancies", "b_factors"]) + def test_per_conformer_occupancy_or_b_raises( + self, reward_function_1vme_sf, test_coordinates_1vme_sf, device, field + ): + """Per-conformer (non-broadcast) occupancy/B is rejected, not silently dropped. + + SFcalculator batches only coordinates, so __call__ honors a single shared occupancy/B + vector. Production always feeds broadcast-identical rows (the batch=1 and identical-row + ensemble cases are covered by the shared contract tests); this pins that genuinely + per-conformer values raise instead of being silently ignored. The guard runs before any + SF compute, so this also documents that the [batch, n_atoms] signature does NOT mean + per-conformer occupancy/B is supported. + """ + coords, atom_array = test_coordinates_1vme_sf + elements = build_scattering_indices(atom_array, device) + b_factors = torch.from_numpy(atom_array.b_factor).to(device=device, dtype=torch.float32) + occupancies = torch.from_numpy(atom_array.occupancy).to(device=device, dtype=torch.float32) + + batch = 3 + kwargs = dict( + coordinates=coords.unsqueeze(0).expand(batch, -1, -1), + elements=elements.unsqueeze(0).expand(batch, -1), + b_factors=b_factors.unsqueeze(0).expand(batch, -1), + occupancies=occupancies.unsqueeze(0).expand(batch, -1), + ) + # Make one conformer's values genuinely differ (additive shift works regardless of zeros). + perturbed = kwargs[field].clone() + perturbed[1] += 1.0 + kwargs[field] = perturbed + + with pytest.raises(ValueError, match="identical across the batch"): + reward_function_1vme_sf(**kwargs)