diff --git a/CHANGELOG.md b/CHANGELOG.md index 6f57cff013..36ecc873f3 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,6 @@ # Changelog +- 2026-08-01: Fixed autotoppar/PRODRG topology generation when the unknown ligand is embedded in a larger system - Issue #1645 - 2026-08-05: Harmonised running mode of test config files - Issue #1655 - 2026-08-10: Added missing improper for HYP - Issue #1662 - 2026-08-05: Removed identical duplicate `ANGLe` statements from `protein-allhdg5-4.param` and `protein-CG-Martini-2-2.param` - Issue #1589 diff --git a/integration_tests/test_alascan.py b/integration_tests/test_alascan.py index 5a91a233ee..e87c745920 100644 --- a/integration_tests/test_alascan.py +++ b/integration_tests/test_alascan.py @@ -219,7 +219,12 @@ def test_alascan_with_ligand_topar(alascan_module_protlig, mocker): def test_alascan_without_ligand_topar(alascan_module, mocker): - """Test the use of alascan in presence of a ligand without topo/param.""" + """Test alascan with a ligand but no user-provided topo/param. + + haddock3-score now runs topoaa with ``autotoppar=true``, so the ligand + topology/parameters are generated on-the-fly with PRODRG and the ligand is + retained during scoring, just like when they are provided explicitly. + """ alascan_module.previous_io = MockPreviousIO_protlig(path=alascan_module.path) alascan_module.run() @@ -235,6 +240,6 @@ def test_alascan_without_ligand_topar(alascan_module, mocker): # Loop over files for mutated_fpath in mutated_filepaths: - # Make sure the ligand is not in it + # Ligand is retained thanks to autotoppar/PRODRG topology generation file_content = mutated_fpath.read_text() - assert file_content.count("G39") == 0 + assert file_content.count("G39") > 20 diff --git a/src/haddock/clis/cli_score.py b/src/haddock/clis/cli_score.py index a981996bb7..2f2d1efe33 100644 --- a/src/haddock/clis/cli_score.py +++ b/src/haddock/clis/cli_score.py @@ -16,6 +16,7 @@ haddock3-score complex.pdb -p nemsteps 50 w_air 1 electflag True """ + import argparse import sys import tempfile @@ -26,14 +27,14 @@ Callable, FilePath, Namespace, - ) +) from haddock.libs.libcli import _ParamsToDict ap = argparse.ArgumentParser( prog="haddock3-score", description=__doc__, - ) +) ap.add_argument("pdb_file", help="Input PDB file") @@ -43,32 +44,33 @@ type=str, required=False, help="Run directory name.", - ) +) ap.add_argument( "--full", action="store_true", help="Print all energy components", - ) +) ap.add_argument( "--outputpdb", action="store_true", help="Save the output PDB file (minimized structure)", - ) +) ap.add_argument( "--outputpsf", action="store_true", help="Save the output PSF file (topology)", - ) +) ap.add_argument( - "-k" "--keep-all", + "-k", + "--keep-all", dest="keep_all", action="store_true", help="Keep the whole run folder.", - ) +) ap.add_argument( "-p", @@ -82,7 +84,7 @@ action=_ParamsToDict, default={}, nargs="*", - ) +) def _ap() -> ArgumentParser: @@ -107,14 +109,14 @@ def maincli() -> None: def main( - pdb_file: FilePath, - run_dir: FilePath, - full: bool = False, - outputpdb: bool = False, - outputpsf: bool = False, - keep_all: bool = False, - **kwargs: Any, - ) -> None: + pdb_file: FilePath, + run_dir: FilePath, + full: bool = False, + outputpdb: bool = False, + outputpsf: bool = False, + keep_all: bool = False, + **kwargs: Any, +) -> None: """ Calculate the score of a complex using the ``emscoring`` module. @@ -175,7 +177,7 @@ def main( f"valid `emscoring` parameter.{os.linesep}" "Valid emscoring parameters are: " f"{', '.join(sorted(default_emscoring))}" - ) + ) # Compare the user-given value to the default one if value != default_emscoring[param]: print( @@ -185,9 +187,11 @@ def main( # get the type of default value default_type = type(default_emscoring[param]) # cast the value to the same type - if default_type == bool: + if default_type is bool: if value.lower() not in ["true", "false"]: - sys.exit(f"* ERROR * Boolean parameter {param} should be True or False") + sys.exit( + f"* ERROR * Boolean parameter {param} should be True or False" + ) value = value.lower() == "true" elif param.endswith("_fname"): value = EmptyPath() if str(value) == "" else Path(value).resolve() @@ -200,7 +204,7 @@ def main( "* ATTENTION * Non-default parameter values were used. " "They should be properly reported if the output " "data are used for publication." - ) + ) print(f"used emscoring parameters: {ems_dict}") # create run directory @@ -212,7 +216,6 @@ def main( # create temporary file with tempfile.NamedTemporaryFile(prefix=input_pdb.stem, suffix=".pdb") as tmp: - # create a copy of the input pdb input_pdb_copy = Path(tmp.name) shutil.copy(input_pdb, input_pdb_copy) @@ -223,7 +226,8 @@ def main( "molecules": [input_pdb_copy], "ligand_param_fname": ems_dict["ligand_param_fname"], "ligand_top_fname": ems_dict["ligand_top_fname"], - }, + "autotoppar": True, + }, "emscoring": ems_dict, } @@ -256,7 +260,7 @@ def main( + ems_dict["w_desolv"] * desolv + ems_dict["w_air"] * air + ems_dict["w_bsa"] * bsa - ) + ) print( "> HADDOCK-score =" @@ -265,7 +269,7 @@ def main( f" + ({ems_dict['w_desolv']} * desolv)" f" + ({ems_dict['w_air']} * air)" f" + ({ems_dict['w_bsa']} * bsa)" - ) + ) print(f"> HADDOCK-score (emscoring) = {haddock_score_itw:.4f}") if full: @@ -277,7 +281,7 @@ def main( shutil.copy( Path(run_dir, "1_emscoring", "emscoring_1.pdb"), outputpdb_name, - ) + ) if outputpsf: outputpsf_name = Path(f"{input_pdb.stem}_hs.psf") @@ -285,15 +289,15 @@ def main( shutil.copy( Path(run_dir, "0_topoaa", f"{input_pdb_copy.stem}_haddock.psf"), outputpsf_name, - ) + ) if not keep_all: shutil.rmtree(run_dir) else: print( - 'The folder where the calculations were performed was kept.' - f' See folder: {run_dir}' - ) + "The folder where the calculations were performed was kept." + f" See folder: {run_dir}" + ) if __name__ == "__main__": diff --git a/src/haddock/libs/libligand.py b/src/haddock/libs/libligand.py index 426fb14cfd..125f209ca7 100644 --- a/src/haddock/libs/libligand.py +++ b/src/haddock/libs/libligand.py @@ -4,13 +4,15 @@ import subprocess import tempfile from pathlib import Path +from string import ascii_uppercase, digits from haddock.core.supported_molecules import supported_residues from haddock.core.defaults import prodrg_exec, prodrg_param +from haddock.libs.libpdb import format_atom_name, slc_element, slc_name, slc_resname from haddock import log import shutil -from haddock.core.typing import FilePath +from haddock.core.typing import FilePath, Optional def identify_unknown_hetatms(pdb_file: FilePath) -> list[str]: @@ -38,57 +40,186 @@ def identify_unknown_hetatms(pdb_file: FilePath) -> list[str]: return seen -def run_prodrg( +# Two-letter elements prodrg is able to parametrise (halides). Every other +# supported element (H, C, N, O, S, P, F, I) is a single letter. +_PRODRG_TWO_LETTER_ELEMENTS = ("CL", "BR") + + +def _unsupported_metal_symbols() -> set[str]: + """Two-letter metal/ion element symbols prodrg cannot handle. + + CNS can mislabel a ligand atom's element as a two-letter metal: a + beta-phosphorus named ``PB`` ends up with element ``PB`` (lead), which + prodrg rejects. The set of such symbols is read from ``ion.top`` (its + residue names are the ion element symbols, optionally suffixed with a + charge). Isolated ions are never passed to prodrg, so any of these symbols + appearing on a ligand atom is a mislabelling. The two-letter halides prodrg + *does* support (``Cl``, ``Br``) are excluded so genuine halogen atoms are + left untouched. + + Returns + ------- + set[str] + Upper-cased two-letter element symbols to treat as mislabellings. + """ + from haddock import toppar_path + + ion_top = Path(toppar_path, "ion.top") + metals: set[str] = set() + for line in ion_top.read_text().splitlines(): + match = re.match(r"\s*RESI\w*\s+([A-Za-z]+)", line) + if match: + symbol = match.group(1).upper() + if len(symbol) == 2 and symbol not in _PRODRG_TWO_LETTER_ELEMENTS: + metals.add(symbol) + return metals + + +def _demetalise_atom(line: str, metals: set[str]) -> str: + """Fix a ligand atom line that CNS mislabelled as a two-letter metal. + + When the element column holds an unsupported two-letter metal symbol (e.g. + ``PB`` for a phosphate phosphorus), the element is collapsed to its first + character and the atom name is re-justified to the single-letter-element + convention. Lines that are not mislabelled are returned unchanged. + + Parameters + ---------- + line : str + A PDB ``ATOM``/``HETATM`` line. + metals : set[str] + Two-letter symbols to treat as mislabellings (see + :func:`_unsupported_metal_symbols`). + + Returns + ------- + str + The (possibly corrected) PDB line, newline-terminated. + """ + element = line[slc_element].strip().upper() + if element not in metals: + return line + stripped = line.rstrip("\n").ljust(78) + atom_name = stripped[slc_name].strip() + # organic ligand atoms only carry single-letter elements here, so the real + # element is the first character of the mislabelled two-letter symbol. + true_element = element[0] + name_field = format_atom_name(atom_name, true_element) + fixed = ( + stripped[:12] + + name_field + + stripped[16:76] + + true_element.rjust(2) + + stripped[78:] + ) + return fixed + "\n" + + +def extract_ligand( pdb_file: FilePath, - output_dir: FilePath, -) -> tuple[Path, Path]: - """Run prodrg on a ligand PDB and write CNS topology and parameter files. + resnames: list[str], + dest: FilePath, +) -> Path: + """Write a PDB with a single copy of each of the given residue names. + + prodrg can only handle a single small molecule. When the ligand is part of + a larger system (e.g. a protein/ligand complex), the surrounding + macromolecule must be stripped out before prodrg is run, otherwise it fails + to generate topology and parameter files. + + When a ligand is present in several copies (same residue name, different + residue numbers/chains), all copies share the same topology, so only the + first copy of each residue name is kept to avoid feeding prodrg redundant + (and potentially too many) atoms. + + Atoms that CNS mislabelled as a two-letter metal element (e.g. a phosphate + ``PB`` written with element ``Pb``) are corrected back to their real + single-letter element so prodrg can parametrise them. + + Parameters + ---------- + pdb_file : FilePath + Path to the input PDB file (may contain a full system). + resnames : list[str] + Residue names to keep (typically the unknown ligand residues). + dest : FilePath + Path to the PDB file to write with only the selected residues. + + Returns + ------- + Path + Path to the written ligand-only PDB file (``dest``). + """ + keep = set(resnames) + metals = _unsupported_metal_symbols() + # residue identity (chain + residue number + insertion code) of the first + # copy seen for each residue name; only atoms of that copy are written out. + first_copy: dict[str, str] = {} + dest = Path(dest) + with open(pdb_file) as fh, open(dest, "w") as out: + for line in fh: + if not line.startswith(("ATOM ", "HETATM")): + continue + resname = line[slc_resname].strip() + if resname not in keep: + continue + # chainID (col 22) + resSeq (cols 23-26) + iCode (col 27) + res_id = line[21:27] + if first_copy.setdefault(resname, res_id) == res_id: + out.write(_demetalise_atom(line, metals)) + out.write("END" + "\n") + return dest + + +def _run_prodrg_single( + pdb_file: Path, + cnssep: Optional[str] = None, +) -> tuple[str, str]: + """Run prodrg on a single small-molecule PDB and return its CNS content. prodrg writes its output to fixed filenames in the current working directory, so the process is executed inside a managed temporary directory - that is cleaned up automatically. The resulting files are written to - ``output_dir`` named after the input PDB stem. + that is cleaned up automatically. Parameters ---------- - pdb_file : FilePath - Path to the ligand PDB file. - output_dir : FilePath - Directory where the named ``.top`` and ``.param`` files are written. + pdb_file : Path + Path to a PDB file containing a single small molecule. + cnssep : Optional[str] + Single character passed to prodrg as ``CNSSEP=``. prodrg embeds it + in every generated atom type name (e.g. ``CA82``/``HA82`` for ``A``), + so giving each ligand a unique letter keeps their atom types from + clashing when several topologies are concatenated. Returns ------- - tuple[Path, Path] - Paths to the written ``_prodrg.top`` and ``_prodg.param`` files. + tuple[str, str] + Sanitized topology and parameter file contents. Raises ------ - RuntimeError + RuntimeError If prodrg exits with a non-zero return code or the expected output files are not created. """ - if prodrg_exec is None or prodrg_param is None: - raise RuntimeError( - "prodrg is not available on this platform. " - "Provide the binary path via the PRODRG_EXEC environment variable." - ) - - pdb_file = Path(pdb_file).resolve() - output_dir = Path(output_dir).resolve() - - # PRODRG will write its output in its `pwd`, so run it in a temporary one with tempfile.TemporaryDirectory() as tmpdir: - # NOTE: PRODRG has a max of 79 chars as input, make sure to pass relative paths - # so we need to copy everything to this temporary dir - dst = Path(tmpdir, prodrg_param.name) - shutil.copy(prodrg_param, dst) - - dst = Path(tmpdir, pdb_file.name) - shutil.copy(pdb_file, dst) + # NOTE: PRODRG has a max of 79 chars as input, make sure to pass relative + # paths so we need to copy everything to this temporary dir + shutil.copy(prodrg_param, Path(tmpdir, prodrg_param.name)) + shutil.copy(pdb_file, Path(tmpdir, pdb_file.name)) + + # NOTE: We need this `PDBELEM` flag here + prodrg_args = [ + str(prodrg_exec), + str(pdb_file.name), + str(prodrg_param.name), + "PDBELEM", + ] + if cnssep: + prodrg_args.append(f"CNSSEP={cnssep}") result = subprocess.run( - # NOTE: We need this `PDBELEM` flag here - [str(prodrg_exec), str(pdb_file.name), str(prodrg_param.name), "PDBELEM"], + prodrg_args, cwd=tmpdir, capture_output=True, text=True, @@ -116,12 +247,126 @@ def run_prodrg( f"prodrg finished but expected output files are missing in {tmpdir} " ) - top_path = output_dir / f"{pdb_file.stem}_prodrg.top" - par_path = output_dir / f"{pdb_file.stem}_prodrg.param" - top_content = _sanitize_atom_names(tmp_top.read_text()) par_content = _sanitize_atom_names(_remove_nbonds(tmp_par.read_text())) + return top_content, par_content + + +def _used_cofactor_separators() -> set[str]: + """Return the CNSSEP separator characters already used by the cofactors. + + prodrg encodes its ``CNSSEP`` character as the second character of every + atom type name it generates (e.g. ``CA82`` for ``A``). The built-in + ``cofactors.top`` topology was generated the same way, so its atom type + names occupy some of these separators. Reusing one of them for an + auto-generated ligand could produce atom types that clash with the + cofactor ones, hence they must be avoided. + + Returns + ------- + set[str] + Upper-cased second characters of every ``MASS`` atom type name defined + in ``cofactors.top``. + """ + from haddock import toppar_path + + cofactors_top = Path(toppar_path, "cofactors.top") + separators: set[str] = set() + for line in cofactors_top.read_text().splitlines(): + match = re.match(r"\s*MASS\s+(\S+)", line) + if match and len(match.group(1)) >= 2: + separators.add(match.group(1)[1].upper()) + return separators + + +def run_prodrg( + pdb_file: FilePath, + output_dir: FilePath, + ligand_resnames: Optional[list[str]] = None, +) -> tuple[Path, Path]: + """Run prodrg on a ligand PDB and write CNS topology and parameter files. + + The resulting files are written to ``output_dir`` named after the input + PDB stem. + + prodrg can only process a single small molecule at a time. When + ``ligand_resnames`` lists several distinct ligands, prodrg is run once per + ligand (on a single extracted copy of each) and the resulting topology and + parameter files are concatenated into one ``.top`` and one ``.param``. Each + ligand is given a unique ``CNSSEP`` character so that prodrg generates + non-overlapping atom type names across the concatenated files; the + characters used are also chosen to avoid the separators already present in + the built-in ``cofactors.top`` topology, so a single auto-generated ligand + likewise cannot clash with the cofactor atom types. + + Parameters + ---------- + pdb_file : FilePath + Path to the ligand PDB file. It may also be a full system (e.g. a + protein/ligand complex), in which case ``ligand_resnames`` must be + provided so that only the ligand residues are passed to prodrg. + output_dir : FilePath + Directory where the named ``.top`` and ``.param`` files are written. + ligand_resnames : Optional[list[str]] + Residue names of the ligand(s) to extract before running prodrg. When + provided, each distinct ligand is extracted (a single copy) and passed + to prodrg separately, stripping out the rest of the system (e.g. the + protein). When ``None``, the whole ``pdb_file`` is passed to prodrg + unchanged. + + Returns + ------- + tuple[Path, Path] + Paths to the written ``_prodrg.top`` and ``_prodrg.param`` files. + + Raises + ------ + RuntimeError + If prodrg exits with a non-zero return code or the expected output + files are not created. + """ + if prodrg_exec is None or prodrg_param is None: + raise RuntimeError( + "prodrg is not available on this platform. " + "Provide the binary path via the PRODRG_EXEC environment variable." + ) + + pdb_file = Path(pdb_file).resolve() + output_dir = Path(output_dir).resolve() + + top_path = output_dir / f"{pdb_file.stem}_prodrg.top" + par_path = output_dir / f"{pdb_file.stem}_prodrg.param" + + if ligand_resnames: + top_parts: list[str] = [] + par_parts: list[str] = [] + # PRODRG only handles one molecule at a time, so run it once per distinct + # ligand (on a single extracted copy) and concatenate the results. + distinct_resnames = list(dict.fromkeys(ligand_resnames)) + # Give each ligand a unique CNSSEP character so their prodrg atom type + # names do not overlap once concatenated, avoiding the separators + # already used by the built-in cofactors topology. + excluded = _used_cofactor_separators() + separators = [c for c in ascii_uppercase + digits if c not in excluded] + if len(distinct_resnames) > len(separators): + raise RuntimeError( + "Cannot auto-generate topologies for more than " + f"{len(separators)} distinct ligands." + ) + for idx, resname in enumerate(distinct_resnames): + cnssep = separators[idx] + with tempfile.TemporaryDirectory() as tmpdir: + ligand_pdb = extract_ligand( + pdb_file, [resname], Path(tmpdir, f"{resname}.pdb") + ) + top_content, par_content = _run_prodrg_single(ligand_pdb, cnssep=cnssep) + top_parts.append(top_content) + par_parts.append(par_content) + top_path.write_text("\n".join(top_parts)) + par_path.write_text("\n".join(par_parts)) + else: + top_content, par_content = _run_prodrg_single(pdb_file) top_path.write_text(top_content) par_path.write_text(par_content) diff --git a/src/haddock/modules/topology/topoaa/__init__.py b/src/haddock/modules/topology/topoaa/__init__.py index de7b433793..cb95460632 100644 --- a/src/haddock/modules/topology/topoaa/__init__.py +++ b/src/haddock/modules/topology/topoaa/__init__.py @@ -295,7 +295,9 @@ def _run(self) -> None: top_path = "" par_path = "" try: - top_path, par_path = libligand.run_prodrg(model, Path(".")) + top_path, par_path = libligand.run_prodrg( + model, Path("."), ligand_resnames=unknown + ) except RuntimeError as e: self.finish_with_error( f"Your input contains unknown atoms, you did not provide the `top`/`param` files and we could not execute PRODRG to get them automatically: {e}" diff --git a/tests/golden_data/1AZS_l_u.pdb b/tests/golden_data/1AZS_l_u.pdb new file mode 100644 index 0000000000..f7f6c3d5cd --- /dev/null +++ b/tests/golden_data/1AZS_l_u.pdb @@ -0,0 +1,2795 @@ +ATOM 1 N GLN B 35 16.764 -21.667 46.471 1.00 63.08 B N +ATOM 2 CA GLN B 35 15.579 -22.305 45.903 1.00 64.25 B C +ATOM 3 C GLN B 35 14.812 -21.339 45.013 1.00 64.19 B C +ATOM 4 O GLN B 35 14.553 -21.634 43.843 1.00 65.24 B O +ATOM 5 CB GLN B 35 14.667 -22.841 47.012 1.00 67.34 B C +ATOM 6 CG GLN B 35 13.382 -23.517 46.510 1.00 70.74 B C +ATOM 7 CD GLN B 35 13.639 -24.793 45.710 1.00 74.42 B C +ATOM 8 OE1 GLN B 35 14.771 -25.281 45.631 1.00 77.07 B O +ATOM 9 NE2 GLN B 35 12.581 -25.345 45.125 1.00 73.58 B N +ATOM 10 N VAL B 36 14.435 -20.191 45.575 1.00 62.70 B N +ATOM 11 CA VAL B 36 13.755 -19.133 44.825 1.00 60.01 B C +ATOM 12 C VAL B 36 14.686 -18.684 43.689 1.00 60.25 B C +ATOM 13 O VAL B 36 14.234 -18.256 42.624 1.00 60.10 B O +ATOM 14 CB VAL B 36 13.408 -17.922 45.753 1.00 56.68 B C +ATOM 15 CG1 VAL B 36 12.783 -16.774 44.964 1.00 53.92 B C +ATOM 16 CG2 VAL B 36 12.477 -18.363 46.876 1.00 53.26 B C +ATOM 17 N TYR B 37 15.985 -18.856 43.927 1.00 59.22 B N +ATOM 18 CA TYR B 37 17.037 -18.491 42.986 1.00 60.53 B C +ATOM 19 C TYR B 37 16.865 -19.140 41.606 1.00 66.20 B C +ATOM 20 O TYR B 37 16.820 -18.444 40.583 1.00 68.80 B O +ATOM 21 CB TYR B 37 18.397 -18.867 43.577 1.00 57.53 B C +ATOM 22 CG TYR B 37 19.560 -18.134 42.948 1.00 55.56 B C +ATOM 23 CD1 TYR B 37 19.774 -16.781 43.212 1.00 52.85 B C +ATOM 24 CD2 TYR B 37 20.443 -18.787 42.082 1.00 55.33 B C +ATOM 25 CE1 TYR B 37 20.835 -16.091 42.633 1.00 50.87 B C +ATOM 26 CE2 TYR B 37 21.515 -18.099 41.494 1.00 53.67 B C +ATOM 27 CZ TYR B 37 21.700 -16.752 41.775 1.00 51.27 B C +ATOM 28 OH TYR B 37 22.741 -16.055 41.200 1.00 49.95 B O +ATOM 29 N ARG B 38 16.784 -20.470 41.579 1.00 68.07 B N +ATOM 30 CA ARG B 38 16.627 -21.211 40.328 1.00 67.75 B C +ATOM 31 C ARG B 38 15.258 -21.039 39.658 1.00 64.76 B C +ATOM 32 O ARG B 38 15.148 -21.201 38.445 1.00 65.68 B O +ATOM 33 CB ARG B 38 16.940 -22.701 40.522 1.00 69.48 B C +ATOM 34 CG ARG B 38 18.409 -23.010 40.799 1.00 72.18 B C +ATOM 35 CD ARG B 38 18.675 -24.517 40.772 1.00 75.29 B C +ATOM 36 NE ARG B 38 20.053 -24.843 41.147 1.00 80.41 B N +ATOM 37 CZ ARG B 38 20.489 -26.066 41.454 1.00 82.31 B C +ATOM 38 NH1 ARG B 38 19.659 -27.105 41.427 1.00 81.88 B N +ATOM 39 NH2 ARG B 38 21.758 -26.247 41.813 1.00 81.48 B N +ATOM 40 N ALA B 39 14.231 -20.705 40.438 1.00 61.74 B N +ATOM 41 CA ALA B 39 12.864 -20.553 39.919 1.00 61.04 B C +ATOM 42 C ALA B 39 12.616 -19.212 39.217 1.00 60.47 B C +ATOM 43 O ALA B 39 11.567 -19.002 38.588 1.00 57.81 B O +ATOM 44 CB ALA B 39 11.842 -20.764 41.036 1.00 61.44 B C +ATOM 45 N THR B 40 13.592 -18.317 39.324 1.00 58.80 B N +ATOM 46 CA THR B 40 13.498 -16.977 38.750 1.00 55.08 B C +ATOM 47 C THR B 40 13.895 -16.925 37.271 1.00 48.90 B C +ATOM 48 O THR B 40 14.866 -17.564 36.861 1.00 47.39 B O +ATOM 49 CB THR B 40 14.368 -15.975 39.557 1.00 55.62 B C +ATOM 50 OG1 THR B 40 13.795 -15.762 40.854 1.00 59.67 B O +ATOM 51 CG2 THR B 40 14.508 -14.646 38.827 1.00 52.77 B C +ATOM 52 N HIS B 41 13.117 -16.183 36.480 1.00 40.47 B N +ATOM 53 CA HIS B 41 13.465 -15.902 35.092 1.00 34.54 B C +ATOM 54 C HIS B 41 14.405 -14.706 35.103 1.00 30.63 B C +ATOM 55 O HIS B 41 13.993 -13.571 35.349 1.00 26.61 B O +ATOM 56 CB HIS B 41 12.225 -15.610 34.256 1.00 38.40 B C +ATOM 57 CG HIS B 41 11.318 -16.788 34.099 1.00 44.53 B C +ATOM 58 ND1 HIS B 41 11.297 -17.838 34.992 1.00 46.42 B N +ATOM 59 CD2 HIS B 41 10.400 -17.087 33.148 1.00 48.22 B C +ATOM 60 CE1 HIS B 41 10.409 -18.733 34.600 1.00 49.23 B C +ATOM 61 NE2 HIS B 41 9.851 -18.302 33.483 1.00 50.19 B N +ATOM 62 N ARG B 42 15.676 -14.991 34.842 1.00 27.68 B N +ATOM 63 CA ARG B 42 16.760 -14.030 34.971 1.00 23.42 B C +ATOM 64 C ARG B 42 17.210 -13.542 33.591 1.00 17.99 B C +ATOM 65 O ARG B 42 17.925 -14.248 32.874 1.00 14.82 B O +ATOM 66 CB ARG B 42 17.901 -14.710 35.733 1.00 24.28 B C +ATOM 67 CG ARG B 42 19.044 -13.830 36.155 1.00 27.79 B C +ATOM 68 CD ARG B 42 19.920 -14.552 37.170 1.00 32.47 B C +ATOM 69 NE ARG B 42 19.230 -14.739 38.448 1.00 35.42 B N +ATOM 70 CZ ARG B 42 18.751 -15.897 38.902 1.00 39.20 B C +ATOM 71 NH1 ARG B 42 18.876 -17.015 38.194 1.00 41.59 B N +ATOM 72 NH2 ARG B 42 18.127 -15.931 40.069 1.00 39.28 B N +ATOM 73 N LEU B 43 16.776 -12.335 33.236 1.00 13.09 B N +ATOM 74 CA LEU B 43 17.043 -11.741 31.926 1.00 9.32 B C +ATOM 75 C LEU B 43 18.068 -10.631 32.027 1.00 8.43 B C +ATOM 76 O LEU B 43 17.901 -9.695 32.801 1.00 8.04 B O +ATOM 77 CB LEU B 43 15.760 -11.184 31.307 1.00 4.51 B C +ATOM 78 CG LEU B 43 14.531 -12.095 31.331 1.00 2.93 B C +ATOM 79 CD1 LEU B 43 13.342 -11.354 30.803 1.00 3.02 B C +ATOM 80 CD2 LEU B 43 14.763 -13.381 30.571 1.00 2.00 B C +ATOM 81 N LEU B 44 19.099 -10.733 31.189 1.00 11.92 B N +ATOM 82 CA LEU B 44 20.237 -9.817 31.170 1.00 5.22 B C +ATOM 83 C LEU B 44 20.260 -8.999 29.886 1.00 12.45 B C +ATOM 84 O LEU B 44 20.456 -9.545 28.788 1.00 10.29 B O +ATOM 85 CB LEU B 44 21.543 -10.604 31.310 1.00 2.00 B C +ATOM 86 CG LEU B 44 22.881 -9.926 31.024 1.00 6.17 B C +ATOM 87 CD1 LEU B 44 23.138 -8.699 31.915 1.00 5.46 B C +ATOM 88 CD2 LEU B 44 23.979 -10.953 31.194 1.00 7.86 B C +ATOM 89 N LEU B 45 20.023 -7.697 30.040 1.00 11.80 B N +ATOM 90 CA LEU B 45 20.042 -6.747 28.938 1.00 14.15 B C +ATOM 91 C LEU B 45 21.476 -6.368 28.622 1.00 16.41 B C +ATOM 92 O LEU B 45 22.220 -5.986 29.523 1.00 26.94 B O +ATOM 93 CB LEU B 45 19.295 -5.480 29.334 1.00 10.90 B C +ATOM 94 CG LEU B 45 17.778 -5.436 29.249 1.00 8.17 B C +ATOM 95 CD1 LEU B 45 17.269 -4.244 30.032 1.00 13.34 B C +ATOM 96 CD2 LEU B 45 17.337 -5.333 27.805 1.00 3.71 B C +ATOM 97 N LEU B 46 21.857 -6.452 27.352 1.00 12.83 B N +ATOM 98 CA LEU B 46 23.189 -6.034 26.923 1.00 12.77 B C +ATOM 99 C LEU B 46 23.084 -5.217 25.652 1.00 13.83 B C +ATOM 100 O LEU B 46 22.033 -5.175 25.019 1.00 16.32 B O +ATOM 101 CB LEU B 46 24.102 -7.228 26.656 1.00 9.08 B C +ATOM 102 CG LEU B 46 24.336 -8.278 27.731 1.00 10.62 B C +ATOM 103 CD1 LEU B 46 25.238 -9.348 27.135 1.00 9.45 B C +ATOM 104 CD2 LEU B 46 24.945 -7.683 28.993 1.00 7.37 B C +ATOM 105 N GLY B 47 24.205 -4.624 25.252 1.00 17.73 B N +ATOM 106 CA GLY B 47 24.251 -3.814 24.047 1.00 19.28 B C +ATOM 107 C GLY B 47 25.092 -2.581 24.308 1.00 21.36 B C +ATOM 108 O GLY B 47 25.313 -2.221 25.471 1.00 22.43 B O +ATOM 109 N ALA B 48 25.561 -1.932 23.247 1.00 17.84 B N +ATOM 110 CA ALA B 48 26.390 -0.733 23.388 1.00 21.70 B C +ATOM 111 C ALA B 48 25.670 0.419 24.115 1.00 25.34 B C +ATOM 112 O ALA B 48 24.588 0.231 24.694 1.00 23.09 B O +ATOM 113 CB ALA B 48 26.911 -0.282 22.031 1.00 18.24 B C +ATOM 114 N GLY B 49 26.287 1.599 24.113 1.00 21.64 B N +ATOM 115 CA GLY B 49 25.706 2.729 24.815 1.00 18.20 B C +ATOM 116 C GLY B 49 24.612 3.405 24.027 1.00 19.31 B C +ATOM 117 O GLY B 49 24.682 3.483 22.804 1.00 23.92 B O +ATOM 118 N GLU B 50 23.594 3.893 24.731 1.00 23.37 B N +ATOM 119 CA GLU B 50 22.483 4.605 24.105 1.00 26.41 B C +ATOM 120 C GLU B 50 21.655 3.739 23.150 1.00 26.54 B C +ATOM 121 O GLU B 50 20.898 4.265 22.325 1.00 29.44 B O +ATOM 122 CB GLU B 50 22.989 5.876 23.400 1.00 30.14 B C +ATOM 123 CG GLU B 50 23.567 6.928 24.361 1.00 39.96 B C +ATOM 124 CD GLU B 50 24.207 8.124 23.655 1.00 45.10 B C +ATOM 125 OE1 GLU B 50 25.333 7.981 23.120 1.00 48.53 B O +ATOM 126 OE2 GLU B 50 23.598 9.219 23.655 1.00 47.71 B O +ATOM 127 N SER B 51 21.748 2.419 23.299 1.00 19.39 B N +ATOM 128 CA SER B 51 21.059 1.501 22.390 1.00 17.34 B C +ATOM 129 C SER B 51 19.573 1.310 22.697 1.00 16.71 B C +ATOM 130 O SER B 51 18.763 1.131 21.782 1.00 14.18 B O +ATOM 131 CB SER B 51 21.804 0.159 22.275 1.00 15.19 B C +ATOM 132 OG SER B 51 21.992 -0.461 23.538 1.00 11.82 B O +ATOM 133 N GLY B 52 19.215 1.347 23.979 1.00 20.65 B N +ATOM 134 CA GLY B 52 17.811 1.262 24.359 1.00 16.13 B C +ATOM 135 C GLY B 52 17.531 0.467 25.617 1.00 13.59 B C +ATOM 136 O GLY B 52 16.369 0.264 25.971 1.00 18.55 B O +ATOM 137 N LYS B 53 18.593 0.090 26.326 1.00 9.01 B N +ATOM 138 CA LYS B 53 18.530 -0.772 27.507 1.00 10.64 B C +ATOM 139 C LYS B 53 17.655 -0.334 28.691 1.00 16.80 B C +ATOM 140 O LYS B 53 16.847 -1.119 29.219 1.00 16.67 B O +ATOM 141 CB LYS B 53 19.940 -1.036 28.020 1.00 11.11 B C +ATOM 142 CG LYS B 53 20.781 -1.924 27.131 1.00 6.33 B C +ATOM 143 CD LYS B 53 22.088 -2.298 27.841 1.00 12.30 B C +ATOM 144 CE LYS B 53 22.981 -1.082 28.080 1.00 7.17 B C +ATOM 145 NZ LYS B 53 23.255 -0.330 26.821 1.00 2.71 B N +ATOM 146 N SER B 54 17.886 0.886 29.163 1.00 14.57 B N +ATOM 147 CA SER B 54 17.163 1.409 30.308 1.00 12.38 B C +ATOM 148 C SER B 54 15.775 1.786 29.870 1.00 14.44 B C +ATOM 149 O SER B 54 14.836 1.746 30.656 1.00 16.43 B O +ATOM 150 CB SER B 54 17.889 2.618 30.874 1.00 19.92 B C +ATOM 151 OG SER B 54 19.230 2.265 31.171 1.00 28.25 B O +ATOM 152 N THR B 55 15.651 2.140 28.596 1.00 12.75 B N +ATOM 153 CA THR B 55 14.358 2.463 28.008 1.00 10.69 B C +ATOM 154 C THR B 55 13.466 1.215 27.990 1.00 13.48 B C +ATOM 155 O THR B 55 12.248 1.317 28.056 1.00 20.47 B O +ATOM 156 CB THR B 55 14.542 3.027 26.599 1.00 7.22 B C +ATOM 157 OG1 THR B 55 15.589 4.000 26.631 1.00 5.00 B O +ATOM 158 CG2 THR B 55 13.280 3.697 26.106 1.00 4.54 B C +ATOM 159 N ILE B 56 14.080 0.037 27.920 1.00 10.87 B N +ATOM 160 CA ILE B 56 13.337 -1.210 27.972 1.00 8.04 B C +ATOM 161 C ILE B 56 12.881 -1.453 29.407 1.00 10.60 B C +ATOM 162 O ILE B 56 11.742 -1.846 29.642 1.00 17.42 B O +ATOM 163 CB ILE B 56 14.190 -2.411 27.480 1.00 8.57 B C +ATOM 164 CG1 ILE B 56 14.540 -2.258 25.997 1.00 3.32 B C +ATOM 165 CG2 ILE B 56 13.471 -3.733 27.712 1.00 2.04 B C +ATOM 166 CD1 ILE B 56 13.358 -2.390 25.064 1.00 9.40 B C +ATOM 167 N VAL B 57 13.776 -1.232 30.365 1.00 7.15 B N +ATOM 168 CA VAL B 57 13.434 -1.389 31.770 1.00 4.03 B C +ATOM 169 C VAL B 57 12.279 -0.457 32.163 1.00 13.31 B C +ATOM 170 O VAL B 57 11.338 -0.868 32.854 1.00 14.88 B O +ATOM 171 CB VAL B 57 14.633 -1.113 32.679 1.00 8.35 B C +ATOM 172 CG1 VAL B 57 14.221 -1.192 34.150 1.00 10.45 B C +ATOM 173 CG2 VAL B 57 15.764 -2.101 32.391 1.00 8.38 B C +ATOM 174 N LYS B 58 12.344 0.792 31.718 1.00 12.90 B N +ATOM 175 CA LYS B 58 11.278 1.742 32.003 1.00 13.77 B C +ATOM 176 C LYS B 58 9.959 1.230 31.463 1.00 12.68 B C +ATOM 177 O LYS B 58 8.928 1.361 32.122 1.00 21.80 B O +ATOM 178 CB LYS B 58 11.579 3.115 31.409 1.00 16.22 B C +ATOM 179 CG LYS B 58 12.783 3.813 31.999 1.00 14.34 B C +ATOM 180 CD LYS B 58 13.026 5.091 31.232 1.00 14.30 B C +ATOM 181 CE LYS B 58 14.281 5.801 31.684 1.00 15.47 B C +ATOM 182 NZ LYS B 58 14.346 7.144 31.041 1.00 13.40 B N +ATOM 183 N GLN B 59 9.992 0.620 30.281 1.00 6.49 B N +ATOM 184 CA GLN B 59 8.767 0.088 29.690 1.00 10.01 B C +ATOM 185 C GLN B 59 8.242 -1.070 30.525 1.00 9.80 B C +ATOM 186 O GLN B 59 7.043 -1.310 30.560 1.00 17.35 B O +ATOM 187 CB GLN B 59 8.956 -0.328 28.222 1.00 10.63 B C +ATOM 188 CG GLN B 59 9.192 0.827 27.208 1.00 12.44 B C +ATOM 189 CD GLN B 59 7.949 1.683 26.897 1.00 13.14 B C +ATOM 190 OE1 GLN B 59 7.080 1.879 27.740 1.00 17.62 B O +ATOM 191 NE2 GLN B 59 7.882 2.210 25.680 1.00 9.38 B N +ATOM 192 N MET B 60 9.137 -1.781 31.205 1.00 14.72 B N +ATOM 193 CA MET B 60 8.729 -2.883 32.086 1.00 19.51 B C +ATOM 194 C MET B 60 8.040 -2.402 33.360 1.00 19.90 B C +ATOM 195 O MET B 60 7.040 -2.979 33.774 1.00 26.18 B O +ATOM 196 CB MET B 60 9.910 -3.794 32.440 1.00 14.72 B C +ATOM 197 CG MET B 60 10.418 -4.637 31.283 1.00 18.97 B C +ATOM 198 SD MET B 60 9.161 -5.731 30.553 1.00 26.00 B S +ATOM 199 CE MET B 60 9.085 -5.077 28.894 1.00 22.02 B C +ATOM 200 N ARG B 61 8.570 -1.351 33.976 1.00 22.91 B N +ATOM 201 CA ARG B 61 7.968 -0.787 35.184 1.00 28.70 B C +ATOM 202 C ARG B 61 6.581 -0.190 34.914 1.00 26.93 B C +ATOM 203 O ARG B 61 5.658 -0.364 35.713 1.00 27.72 B O +ATOM 204 CB ARG B 61 8.876 0.266 35.816 1.00 33.14 B C +ATOM 205 CG ARG B 61 10.243 -0.248 36.244 1.00 39.53 B C +ATOM 206 CD ARG B 61 10.939 0.776 37.129 1.00 45.01 B C +ATOM 207 NE ARG B 61 12.345 0.454 37.357 1.00 50.60 B N +ATOM 208 CZ ARG B 61 13.364 1.074 36.763 1.00 53.16 B C +ATOM 209 NH1 ARG B 61 13.136 2.058 35.897 1.00 51.23 B N +ATOM 210 NH2 ARG B 61 14.616 0.711 37.034 1.00 53.67 B N +ATOM 211 N ILE B 62 6.439 0.490 33.777 1.00 24.85 B N +ATOM 212 CA ILE B 62 5.160 1.065 33.359 1.00 18.19 B C +ATOM 213 C ILE B 62 4.097 -0.016 33.128 1.00 20.79 B C +ATOM 214 O ILE B 62 2.901 0.252 33.223 1.00 22.23 B O +ATOM 215 CB ILE B 62 5.320 1.883 32.047 1.00 12.96 B C +ATOM 216 CG1 ILE B 62 6.279 3.058 32.262 1.00 7.03 B C +ATOM 217 CG2 ILE B 62 3.966 2.379 31.534 1.00 7.80 B C +ATOM 218 CD1 ILE B 62 6.514 3.865 31.000 1.00 2.00 B C +ATOM 219 N LEU B 63 4.537 -1.238 32.830 1.00 18.45 B N +ATOM 220 CA LEU B 63 3.622 -2.328 32.515 1.00 20.90 B C +ATOM 221 C LEU B 63 3.334 -3.321 33.651 1.00 24.22 B C +ATOM 222 O LEU B 63 2.254 -3.917 33.698 1.00 18.98 B O +ATOM 223 CB LEU B 63 4.137 -3.111 31.307 1.00 19.99 B C +ATOM 224 CG LEU B 63 4.147 -2.492 29.913 1.00 16.67 B C +ATOM 225 CD1 LEU B 63 5.034 -3.346 29.014 1.00 16.72 B C +ATOM 226 CD2 LEU B 63 2.736 -2.395 29.354 1.00 10.86 B C +ATOM 227 N HIS B 64 4.315 -3.551 34.524 1.00 27.33 B N +ATOM 228 CA HIS B 64 4.199 -4.609 35.530 1.00 29.88 B C +ATOM 229 C HIS B 64 4.613 -4.227 36.957 1.00 32.15 B C +ATOM 230 O HIS B 64 4.679 -5.097 37.829 1.00 31.37 B O +ATOM 231 CB HIS B 64 4.978 -5.856 35.086 1.00 26.51 B C +ATOM 232 CG HIS B 64 4.628 -6.330 33.712 1.00 29.88 B C +ATOM 233 ND1 HIS B 64 5.492 -6.213 32.642 1.00 30.02 B N +ATOM 234 CD2 HIS B 64 3.504 -6.910 33.227 1.00 31.23 B C +ATOM 235 CE1 HIS B 64 4.914 -6.700 31.558 1.00 31.27 B C +ATOM 236 NE2 HIS B 64 3.708 -7.128 31.884 1.00 32.98 B N +ATOM 237 N VAL B 65 4.914 -2.949 37.189 1.00 33.90 B N +ATOM 238 CA VAL B 65 5.300 -2.472 38.520 1.00 35.51 B C +ATOM 239 C VAL B 65 4.520 -1.218 38.944 1.00 37.35 B C +ATOM 240 O VAL B 65 3.672 -0.706 38.209 1.00 40.38 B O +ATOM 241 CB VAL B 65 6.830 -2.195 38.622 1.00 34.96 B C +ATOM 242 CG1 VAL B 65 7.183 -1.577 39.973 1.00 33.79 B C +ATOM 243 CG2 VAL B 65 7.624 -3.473 38.424 1.00 34.67 B C +TER 244 VAL B 65 +ATOM 246 N LYS B 88 10.479 12.196 41.073 1.00 64.73 B N +ATOM 247 CA LYS B 88 9.794 13.009 40.072 1.00 65.37 B C +ATOM 248 C LYS B 88 10.445 14.377 39.981 1.00 62.85 B C +ATOM 249 O LYS B 88 10.566 14.936 38.899 1.00 62.77 B O +ATOM 250 CB LYS B 88 8.303 13.158 40.400 1.00 68.48 B C +ATOM 251 CG LYS B 88 7.496 11.850 40.344 1.00 70.66 B C +ATOM 252 CD LYS B 88 7.317 11.320 38.913 1.00 71.97 B C +ATOM 253 CE LYS B 88 6.441 12.249 38.064 1.00 72.98 B C +ATOM 254 NZ LYS B 88 6.128 11.714 36.700 1.00 71.22 B N +ATOM 255 N ALA B 89 10.866 14.903 41.127 1.00 63.23 B N +ATOM 256 CA ALA B 89 11.542 16.195 41.187 1.00 63.13 B C +ATOM 257 C ALA B 89 12.950 16.085 40.610 1.00 62.08 B C +ATOM 258 O ALA B 89 13.434 17.006 39.945 1.00 61.56 B O +ATOM 259 CB ALA B 89 11.592 16.703 42.621 1.00 64.16 B C +ATOM 260 N THR B 90 13.602 14.956 40.883 1.00 61.45 B N +ATOM 261 CA THR B 90 14.933 14.664 40.352 1.00 58.80 B C +ATOM 262 C THR B 90 14.823 14.394 38.849 1.00 56.36 B C +ATOM 263 O THR B 90 15.726 14.725 38.076 1.00 55.01 B O +ATOM 264 CB THR B 90 15.546 13.426 41.041 1.00 60.16 B C +ATOM 265 OG1 THR B 90 15.346 13.518 42.457 1.00 60.36 B O +ATOM 266 CG2 THR B 90 17.046 13.325 40.750 1.00 60.44 B C +ATOM 267 N LYS B 91 13.692 13.811 38.450 1.00 50.20 B N +ATOM 268 CA LYS B 91 13.413 13.482 37.055 1.00 43.55 B C +ATOM 269 C LYS B 91 13.226 14.725 36.181 1.00 36.85 B C +ATOM 270 O LYS B 91 13.570 14.720 34.997 1.00 31.98 B O +ATOM 271 CB LYS B 91 12.182 12.576 36.965 1.00 46.20 B C +ATOM 272 CG LYS B 91 12.382 11.193 37.573 1.00 47.77 B C +ATOM 273 CD LYS B 91 13.327 10.346 36.726 1.00 46.63 B C +ATOM 274 CE LYS B 91 13.596 8.977 37.355 1.00 47.01 B C +ATOM 275 NZ LYS B 91 14.438 9.058 38.585 1.00 45.11 B N +ATOM 276 N VAL B 92 12.647 15.773 36.760 1.00 34.73 B N +ATOM 277 CA VAL B 92 12.474 17.037 36.049 1.00 33.56 B C +ATOM 278 C VAL B 92 13.831 17.703 35.897 1.00 30.00 B C +ATOM 279 O VAL B 92 14.075 18.425 34.936 1.00 30.14 B O +ATOM 280 CB VAL B 92 11.497 17.984 36.761 1.00 33.50 B C +ATOM 281 CG1 VAL B 92 11.343 19.263 35.973 1.00 36.55 B C +ATOM 282 CG2 VAL B 92 10.144 17.331 36.900 1.00 35.11 B C +ATOM 283 N GLN B 93 14.723 17.443 36.844 1.00 30.33 B N +ATOM 284 CA GLN B 93 16.090 17.913 36.725 1.00 28.05 B C +ATOM 285 C GLN B 93 16.726 17.259 35.525 1.00 21.85 B C +ATOM 286 O GLN B 93 17.311 17.934 34.701 1.00 22.18 B O +ATOM 287 CB GLN B 93 16.901 17.620 37.987 1.00 33.82 B C +ATOM 288 CG GLN B 93 16.739 18.681 39.048 1.00 41.94 B C +ATOM 289 CD GLN B 93 16.914 20.081 38.476 1.00 46.62 B C +ATOM 290 OE1 GLN B 93 17.885 20.357 37.764 1.00 45.10 B O +ATOM 291 NE2 GLN B 93 15.953 20.965 38.759 1.00 48.10 B N +ATOM 292 N ASP B 94 16.555 15.949 35.406 1.00 25.08 B N +ATOM 293 CA ASP B 94 17.138 15.186 34.308 1.00 24.92 B C +ATOM 294 C ASP B 94 16.579 15.635 32.960 1.00 20.17 B C +ATOM 295 O ASP B 94 17.326 15.797 31.999 1.00 17.85 B O +ATOM 296 CB ASP B 94 16.918 13.684 34.519 1.00 30.86 B C +ATOM 297 CG ASP B 94 17.514 13.178 35.835 1.00 35.03 B C +ATOM 298 OD1 ASP B 94 18.592 13.671 36.239 1.00 32.30 B O +ATOM 299 OD2 ASP B 94 16.899 12.286 36.470 1.00 36.67 B O +ATOM 300 N ILE B 95 15.270 15.867 32.903 1.00 17.18 B N +ATOM 301 CA ILE B 95 14.645 16.367 31.680 1.00 18.27 B C +ATOM 302 C ILE B 95 15.150 17.762 31.303 1.00 21.33 B C +ATOM 303 O ILE B 95 15.509 17.998 30.151 1.00 22.16 B O +ATOM 304 CB ILE B 95 13.110 16.343 31.770 1.00 18.04 B C +ATOM 305 CG1 ILE B 95 12.604 14.898 31.658 1.00 20.27 B C +ATOM 306 CG2 ILE B 95 12.488 17.234 30.707 1.00 15.36 B C +ATOM 307 CD1 ILE B 95 11.100 14.756 31.540 1.00 13.71 B C +ATOM 308 N LYS B 96 15.172 18.679 32.269 1.00 22.23 B N +ATOM 309 CA LYS B 96 15.756 20.007 32.067 1.00 20.90 B C +ATOM 310 C LYS B 96 17.226 19.884 31.623 1.00 20.45 B C +ATOM 311 O LYS B 96 17.683 20.627 30.758 1.00 28.44 B O +ATOM 312 CB LYS B 96 15.687 20.840 33.356 1.00 21.08 B C +ATOM 313 CG LYS B 96 14.300 21.282 33.808 1.00 19.27 B C +ATOM 314 CD LYS B 96 14.414 22.058 35.122 1.00 23.66 B C +ATOM 315 CE LYS B 96 13.068 22.461 35.711 1.00 26.23 B C +ATOM 316 NZ LYS B 96 12.254 23.345 34.820 1.00 27.46 B N +ATOM 317 N ASN B 97 17.954 18.939 32.212 1.00 19.74 B N +ATOM 318 CA ASN B 97 19.354 18.705 31.879 1.00 19.93 B C +ATOM 319 C ASN B 97 19.550 18.250 30.445 1.00 25.77 B C +ATOM 320 O ASN B 97 20.480 18.693 29.777 1.00 31.51 B O +ATOM 321 CB ASN B 97 19.972 17.678 32.819 1.00 26.78 B C +ATOM 322 CG ASN B 97 20.302 18.252 34.190 1.00 33.44 B C +ATOM 323 OD1 ASN B 97 20.672 17.511 35.103 1.00 36.74 B O +ATOM 324 ND2 ASN B 97 20.190 19.571 34.340 1.00 32.74 B N +ATOM 325 N ASN B 98 18.703 17.332 29.988 1.00 25.38 B N +ATOM 326 CA ASN B 98 18.757 16.866 28.604 1.00 20.26 B C +ATOM 327 C ASN B 98 18.478 18.046 27.670 1.00 17.63 B C +ATOM 328 O ASN B 98 19.096 18.169 26.622 1.00 17.68 B O +ATOM 329 CB ASN B 98 17.719 15.759 28.333 1.00 19.31 B C +ATOM 330 CG ASN B 98 17.954 14.500 29.151 1.00 14.89 B C +ATOM 331 OD1 ASN B 98 17.021 13.949 29.732 1.00 14.65 B O +ATOM 332 ND2 ASN B 98 19.189 14.023 29.178 1.00 15.67 B N +ATOM 333 N LEU B 99 17.539 18.906 28.068 1.00 20.99 B N +ATOM 334 CA LEU B 99 17.131 20.067 27.280 1.00 20.21 B C +ATOM 335 C LEU B 99 18.292 21.053 27.116 1.00 22.38 B C +ATOM 336 O LEU B 99 18.514 21.606 26.034 1.00 18.17 B O +ATOM 337 CB LEU B 99 15.910 20.742 27.929 1.00 18.82 B C +ATOM 338 CG LEU B 99 15.374 22.074 27.365 1.00 20.63 B C +ATOM 339 CD1 LEU B 99 14.851 21.928 25.953 1.00 19.39 B C +ATOM 340 CD2 LEU B 99 14.271 22.623 28.247 1.00 17.86 B C +ATOM 341 N LYS B 100 19.052 21.231 28.189 1.00 24.60 B N +ATOM 342 CA LYS B 100 20.202 22.123 28.174 1.00 24.63 B C +ATOM 343 C LYS B 100 21.324 21.552 27.327 1.00 26.58 B C +ATOM 344 O LYS B 100 21.913 22.262 26.513 1.00 34.27 B O +ATOM 345 CB LYS B 100 20.687 22.389 29.595 1.00 25.26 B C +ATOM 346 CG LYS B 100 21.851 23.352 29.678 1.00 26.69 B C +ATOM 347 CD LYS B 100 21.785 24.190 30.943 1.00 21.00 B C +ATOM 348 CE LYS B 100 22.965 25.134 31.043 1.00 21.11 B C +ATOM 349 NZ LYS B 100 24.242 24.406 31.305 1.00 26.38 B N +ATOM 350 N GLU B 101 21.587 20.259 27.497 1.00 30.48 B N +ATOM 351 CA GLU B 101 22.631 19.561 26.748 1.00 32.41 B C +ATOM 352 C GLU B 101 22.357 19.565 25.241 1.00 27.38 B C +ATOM 353 O GLU B 101 23.278 19.676 24.434 1.00 25.24 B O +ATOM 354 CB GLU B 101 22.785 18.121 27.250 1.00 37.67 B C +ATOM 355 CG GLU B 101 24.090 17.443 26.812 1.00 45.18 B C +ATOM 356 CD GLU B 101 24.167 15.963 27.189 1.00 51.21 B C +ATOM 357 OE1 GLU B 101 23.356 15.498 28.030 1.00 55.67 B O +ATOM 358 OE2 GLU B 101 25.047 15.261 26.636 1.00 52.12 B O +ATOM 359 N ALA B 102 21.085 19.455 24.873 1.00 25.10 B N +ATOM 360 CA ALA B 102 20.678 19.445 23.474 1.00 22.89 B C +ATOM 361 C ALA B 102 21.089 20.727 22.768 1.00 26.60 B C +ATOM 362 O ALA B 102 21.787 20.698 21.745 1.00 28.80 B O +ATOM 363 CB ALA B 102 19.186 19.251 23.363 1.00 24.06 B C +ATOM 364 N ILE B 103 20.658 21.853 23.325 1.00 23.97 B N +ATOM 365 CA ILE B 103 20.924 23.147 22.721 1.00 21.13 B C +ATOM 366 C ILE B 103 22.408 23.536 22.741 1.00 21.27 B C +ATOM 367 O ILE B 103 22.935 24.007 21.739 1.00 24.33 B O +ATOM 368 CB ILE B 103 20.029 24.239 23.338 1.00 20.26 B C +ATOM 369 CG1 ILE B 103 20.046 25.486 22.462 1.00 15.42 B C +ATOM 370 CG2 ILE B 103 20.428 24.520 24.791 1.00 21.05 B C +ATOM 371 CD1 ILE B 103 19.631 25.210 21.027 1.00 15.57 B C +ATOM 372 N GLU B 104 23.089 23.304 23.859 1.00 22.95 B N +ATOM 373 CA GLU B 104 24.519 23.591 23.954 1.00 22.45 B C +ATOM 374 C GLU B 104 25.267 22.887 22.843 1.00 21.35 B C +ATOM 375 O GLU B 104 26.095 23.482 22.162 1.00 24.76 B O +ATOM 376 CB GLU B 104 25.084 23.098 25.276 1.00 27.50 B C +ATOM 377 CG GLU B 104 24.563 23.811 26.497 1.00 37.53 B C +ATOM 378 CD GLU B 104 24.984 23.115 27.776 1.00 43.00 B C +ATOM 379 OE1 GLU B 104 25.195 21.879 27.748 1.00 45.24 B O +ATOM 380 OE2 GLU B 104 25.107 23.801 28.811 1.00 45.81 B O +ATOM 381 N THR B 105 24.977 21.603 22.691 1.00 20.70 B N +ATOM 382 CA THR B 105 25.604 20.763 21.683 1.00 21.77 B C +ATOM 383 C THR B 105 25.415 21.266 20.245 1.00 20.89 B C +ATOM 384 O THR B 105 26.386 21.344 19.480 1.00 20.74 B O +ATOM 385 CB THR B 105 25.126 19.312 21.827 1.00 18.52 B C +ATOM 386 OG1 THR B 105 25.431 18.861 23.152 1.00 15.92 B O +ATOM 387 CG2 THR B 105 25.820 18.396 20.816 1.00 14.54 B C +ATOM 388 N ILE B 106 24.186 21.629 19.883 1.00 15.26 B N +ATOM 389 CA ILE B 106 23.923 22.138 18.544 1.00 18.96 B C +ATOM 390 C ILE B 106 24.645 23.469 18.288 1.00 26.67 B C +ATOM 391 O ILE B 106 25.407 23.582 17.317 1.00 28.86 B O +ATOM 392 CB ILE B 106 22.426 22.293 18.267 1.00 17.21 B C +ATOM 393 CG1 ILE B 106 21.688 21.000 18.629 1.00 20.72 B C +ATOM 394 CG2 ILE B 106 22.195 22.661 16.797 1.00 14.66 B C +ATOM 395 CD1 ILE B 106 20.170 21.048 18.450 1.00 19.77 B C +ATOM 396 N VAL B 107 24.444 24.457 19.168 1.00 22.96 B N +ATOM 397 CA VAL B 107 25.098 25.760 18.998 1.00 25.55 B C +ATOM 398 C VAL B 107 26.621 25.673 19.054 1.00 23.58 B C +ATOM 399 O VAL B 107 27.313 26.325 18.273 1.00 30.73 B O +ATOM 400 CB VAL B 107 24.588 26.845 19.985 1.00 25.02 B C +ATOM 401 CG1 VAL B 107 23.109 27.146 19.755 1.00 19.78 B C +ATOM 402 CG2 VAL B 107 24.836 26.432 21.412 1.00 31.99 B C +ATOM 403 N ALA B 108 27.143 24.832 19.940 1.00 21.73 B N +ATOM 404 CA ALA B 108 28.589 24.622 20.037 1.00 27.24 B C +ATOM 405 C ALA B 108 29.193 24.030 18.751 1.00 31.77 B C +ATOM 406 O ALA B 108 30.319 24.367 18.368 1.00 29.62 B O +ATOM 407 CB ALA B 108 28.914 23.739 21.227 1.00 21.82 B C +ATOM 408 N ALA B 109 28.419 23.183 18.074 1.00 34.23 B N +ATOM 409 CA ALA B 109 28.882 22.470 16.890 1.00 33.72 B C +ATOM 410 C ALA B 109 28.934 23.286 15.601 1.00 32.99 B C +ATOM 411 O ALA B 109 29.736 22.980 14.714 1.00 36.75 B O +ATOM 412 CB ALA B 109 28.055 21.220 16.679 1.00 32.94 B C +ATOM 413 N MET B 110 28.081 24.304 15.489 1.00 29.64 B N +ATOM 414 CA MET B 110 27.975 25.113 14.263 1.00 26.52 B C +ATOM 415 C MET B 110 29.310 25.628 13.725 1.00 26.38 B C +ATOM 416 O MET B 110 29.583 25.562 12.524 1.00 21.61 B O +ATOM 417 CB MET B 110 27.024 26.293 14.473 1.00 21.89 B C +ATOM 418 CG MET B 110 25.594 25.908 14.761 1.00 14.16 B C +ATOM 419 SD MET B 110 24.547 27.340 15.100 1.00 21.32 B S +ATOM 420 CE MET B 110 24.572 28.147 13.481 1.00 15.99 B C +ATOM 421 N SER B 111 30.139 26.135 14.627 1.00 28.50 B N +ATOM 422 CA SER B 111 31.440 26.675 14.256 1.00 33.99 B C +ATOM 423 C SER B 111 32.571 25.640 14.265 1.00 36.64 B C +ATOM 424 O SER B 111 33.744 26.001 14.176 1.00 39.59 B O +ATOM 425 CB SER B 111 31.792 27.863 15.160 1.00 34.39 B C +ATOM 426 OG SER B 111 31.665 27.526 16.534 1.00 36.55 B O +ATOM 427 N ASN B 112 32.228 24.360 14.382 1.00 35.61 B N +ATOM 428 CA ASN B 112 33.242 23.312 14.431 1.00 35.53 B C +ATOM 429 C ASN B 112 33.151 22.339 13.273 1.00 34.90 B C +ATOM 430 O ASN B 112 34.083 21.577 13.040 1.00 35.05 B O +ATOM 431 CB ASN B 112 33.194 22.549 15.758 1.00 36.48 B C +ATOM 432 CG ASN B 112 33.701 23.375 16.932 1.00 38.70 B C +ATOM 433 OD1 ASN B 112 34.832 23.868 16.925 1.00 38.49 B O +ATOM 434 ND2 ASN B 112 32.868 23.520 17.952 1.00 40.86 B N +ATOM 435 N LEU B 113 32.021 22.346 12.568 1.00 33.82 B N +ATOM 436 CA LEU B 113 31.832 21.474 11.406 1.00 32.90 B C +ATOM 437 C LEU B 113 32.626 21.986 10.205 1.00 35.06 B C +ATOM 438 O LEU B 113 33.125 23.118 10.214 1.00 34.04 B O +ATOM 439 CB LEU B 113 30.349 21.378 11.029 1.00 26.91 B C +ATOM 440 CG LEU B 113 29.360 20.793 12.040 1.00 21.47 B C +ATOM 441 CD1 LEU B 113 27.937 21.002 11.573 1.00 14.72 B C +ATOM 442 CD2 LEU B 113 29.631 19.327 12.289 1.00 18.44 B C +ATOM 443 N VAL B 114 32.723 21.152 9.170 1.00 37.29 B N +ATOM 444 CA VAL B 114 33.429 21.510 7.935 1.00 38.77 B C +ATOM 445 C VAL B 114 32.626 21.136 6.686 1.00 35.40 B C +ATOM 446 O VAL B 114 32.498 19.955 6.353 1.00 40.78 B O +ATOM 447 CB VAL B 114 34.844 20.871 7.857 1.00 39.60 B C +ATOM 448 CG1 VAL B 114 35.785 21.526 8.858 1.00 39.98 B C +ATOM 449 CG2 VAL B 114 34.775 19.373 8.108 1.00 43.14 B C +ATOM 450 N PRO B 115 32.050 22.133 5.991 1.00 30.30 B N +ATOM 451 CA PRO B 115 32.102 23.567 6.297 1.00 29.98 B C +ATOM 452 C PRO B 115 31.271 23.906 7.533 1.00 31.72 B C +ATOM 453 O PRO B 115 30.418 23.121 7.953 1.00 35.99 B O +ATOM 454 CB PRO B 115 31.483 24.197 5.047 1.00 27.68 B C +ATOM 455 CG PRO B 115 30.442 23.203 4.669 1.00 25.70 B C +ATOM 456 CD PRO B 115 31.197 21.889 4.811 1.00 27.75 B C +ATOM 457 N PRO B 116 31.538 25.062 8.151 1.00 28.07 B N +ATOM 458 CA PRO B 116 30.771 25.439 9.335 1.00 24.10 B C +ATOM 459 C PRO B 116 29.395 25.929 8.921 1.00 20.29 B C +ATOM 460 O PRO B 116 29.140 26.169 7.740 1.00 18.65 B O +ATOM 461 CB PRO B 116 31.624 26.554 9.946 1.00 29.08 B C +ATOM 462 CG PRO B 116 32.205 27.221 8.728 1.00 31.41 B C +ATOM 463 CD PRO B 116 32.600 26.045 7.862 1.00 30.15 B C +ATOM 464 N VAL B 117 28.496 26.018 9.890 1.00 23.90 B N +ATOM 465 CA VAL B 117 27.135 26.478 9.640 1.00 25.84 B C +ATOM 466 C VAL B 117 26.915 27.790 10.395 1.00 27.16 B C +ATOM 467 O VAL B 117 27.224 27.892 11.586 1.00 24.21 B O +ATOM 468 CB VAL B 117 26.085 25.415 10.082 1.00 25.56 B C +ATOM 469 CG1 VAL B 117 24.664 25.882 9.775 1.00 21.70 B C +ATOM 470 CG2 VAL B 117 26.362 24.067 9.405 1.00 21.88 B C +ATOM 471 N GLU B 118 26.415 28.797 9.682 1.00 30.55 B N +ATOM 472 CA GLU B 118 26.175 30.112 10.272 1.00 30.82 B C +ATOM 473 C GLU B 118 24.677 30.340 10.457 1.00 28.03 B C +ATOM 474 O GLU B 118 23.853 29.700 9.795 1.00 27.83 B O +ATOM 475 CB GLU B 118 26.781 31.234 9.407 1.00 34.79 B C +ATOM 476 CG GLU B 118 28.231 31.007 8.922 1.00 41.60 B C +ATOM 477 CD GLU B 118 29.228 30.637 10.037 1.00 44.42 B C +ATOM 478 OE1 GLU B 118 28.995 30.980 11.222 1.00 45.07 B O +ATOM 479 OE2 GLU B 118 30.255 29.996 9.715 1.00 41.36 B O +ATOM 480 N LEU B 119 24.339 31.271 11.346 1.00 25.67 B N +ATOM 481 CA LEU B 119 22.951 31.587 11.675 1.00 22.11 B C +ATOM 482 C LEU B 119 22.189 32.104 10.469 1.00 22.88 B C +ATOM 483 O LEU B 119 22.729 32.859 9.660 1.00 25.46 B O +ATOM 484 CB LEU B 119 22.875 32.637 12.790 1.00 20.14 B C +ATOM 485 CG LEU B 119 23.552 32.383 14.142 1.00 18.62 B C +ATOM 486 CD1 LEU B 119 23.754 33.698 14.878 1.00 12.61 B C +ATOM 487 CD2 LEU B 119 22.745 31.404 14.981 1.00 20.52 B C +ATOM 488 N ALA B 120 20.932 31.689 10.361 1.00 22.64 B N +ATOM 489 CA ALA B 120 20.040 32.182 9.329 1.00 17.69 B C +ATOM 490 C ALA B 120 19.706 33.643 9.626 1.00 20.68 B C +ATOM 491 O ALA B 120 19.390 34.414 8.717 1.00 23.55 B O +ATOM 492 CB ALA B 120 18.778 31.342 9.288 1.00 18.88 B C +ATOM 493 N ASN B 121 19.777 34.016 10.904 1.00 22.55 B N +ATOM 494 CA ASN B 121 19.502 35.388 11.339 1.00 25.83 B C +ATOM 495 C ASN B 121 20.641 35.909 12.213 1.00 24.59 B C +ATOM 496 O ASN B 121 20.746 35.549 13.389 1.00 24.75 B O +ATOM 497 CB ASN B 121 18.179 35.466 12.114 1.00 25.90 B C +ATOM 498 CG ASN B 121 17.798 36.889 12.471 1.00 25.59 B C +ATOM 499 OD1 ASN B 121 18.609 37.804 12.385 1.00 22.38 B O +ATOM 500 ND2 ASN B 121 16.551 37.082 12.861 1.00 27.71 B N +ATOM 501 N PRO B 122 21.488 36.797 11.654 1.00 23.65 B N +ATOM 502 CA PRO B 122 22.638 37.399 12.348 1.00 22.92 B C +ATOM 503 C PRO B 122 22.301 37.977 13.728 1.00 21.66 B C +ATOM 504 O PRO B 122 23.136 37.948 14.629 1.00 26.38 B O +ATOM 505 CB PRO B 122 23.083 38.494 11.376 1.00 21.76 B C +ATOM 506 CG PRO B 122 22.756 37.904 10.039 1.00 23.33 B C +ATOM 507 CD PRO B 122 21.387 37.298 10.269 1.00 24.17 B C +ATOM 508 N GLU B 123 21.070 38.459 13.887 1.00 15.12 B N +ATOM 509 CA GLU B 123 20.594 39.047 15.135 1.00 21.74 B C +ATOM 510 C GLU B 123 20.412 38.041 16.301 1.00 22.19 B C +ATOM 511 O GLU B 123 20.157 38.443 17.438 1.00 25.42 B O +ATOM 512 CB GLU B 123 19.292 39.813 14.870 1.00 27.87 B C +ATOM 513 CG GLU B 123 19.125 41.107 15.659 1.00 36.51 B C +ATOM 514 CD GLU B 123 20.096 42.200 15.224 1.00 40.69 B C +ATOM 515 OE1 GLU B 123 19.814 42.889 14.213 1.00 41.36 B O +ATOM 516 OE2 GLU B 123 21.133 42.378 15.904 1.00 40.11 B O +ATOM 517 N ASN B 124 20.536 36.746 16.014 1.00 15.31 B N +ATOM 518 CA ASN B 124 20.451 35.695 17.037 1.00 14.35 B C +ATOM 519 C ASN B 124 21.770 35.476 17.776 1.00 14.35 B C +ATOM 520 O ASN B 124 21.828 34.744 18.767 1.00 14.90 B O +ATOM 521 CB ASN B 124 20.018 34.366 16.409 1.00 18.42 B C +ATOM 522 CG ASN B 124 18.518 34.160 16.457 1.00 22.75 B C +ATOM 523 OD1 ASN B 124 17.864 34.554 17.426 1.00 23.97 B O +ATOM 524 ND2 ASN B 124 17.963 33.538 15.418 1.00 19.32 B N +ATOM 525 N GLN B 125 22.822 36.128 17.300 1.00 10.63 B N +ATOM 526 CA GLN B 125 24.163 35.906 17.799 1.00 10.52 B C +ATOM 527 C GLN B 125 24.322 36.078 19.301 1.00 14.73 B C +ATOM 528 O GLN B 125 25.090 35.342 19.921 1.00 19.90 B O +ATOM 529 CB GLN B 125 25.167 36.758 17.017 1.00 8.62 B C +ATOM 530 CG GLN B 125 26.614 36.625 17.465 1.00 11.58 B C +ATOM 531 CD GLN B 125 27.188 35.222 17.297 1.00 15.34 B C +ATOM 532 OE1 GLN B 125 27.029 34.592 16.248 1.00 15.29 B O +ATOM 533 NE2 GLN B 125 27.888 34.740 18.326 1.00 11.97 B N +ATOM 534 N PHE B 126 23.586 37.010 19.903 1.00 18.31 B N +ATOM 535 CA PHE B 126 23.705 37.212 21.357 1.00 13.90 B C +ATOM 536 C PHE B 126 23.200 36.009 22.141 1.00 13.64 B C +ATOM 537 O PHE B 126 23.694 35.714 23.235 1.00 15.87 B O +ATOM 538 CB PHE B 126 23.033 38.514 21.825 1.00 13.06 B C +ATOM 539 CG PHE B 126 21.518 38.490 21.811 1.00 14.19 B C +ATOM 540 CD1 PHE B 126 20.809 38.396 20.615 1.00 15.46 B C +ATOM 541 CD2 PHE B 126 20.796 38.636 23.006 1.00 11.89 B C +ATOM 542 CE1 PHE B 126 19.398 38.451 20.609 1.00 15.26 B C +ATOM 543 CE2 PHE B 126 19.394 38.694 23.009 1.00 4.97 B C +ATOM 544 CZ PHE B 126 18.695 38.602 21.812 1.00 10.58 B C +ATOM 545 N ARG B 127 22.264 35.279 21.534 1.00 15.73 B N +ATOM 546 CA ARG B 127 21.680 34.088 22.144 1.00 12.09 B C +ATOM 547 C ARG B 127 22.696 32.948 22.133 1.00 13.85 B C +ATOM 548 O ARG B 127 22.806 32.188 23.106 1.00 14.39 B O +ATOM 549 CB ARG B 127 20.401 33.686 21.417 1.00 10.30 B C +ATOM 550 CG ARG B 127 19.338 34.775 21.346 1.00 7.53 B C +ATOM 551 CD ARG B 127 18.104 34.226 20.656 1.00 16.23 B C +ATOM 552 NE ARG B 127 17.120 35.250 20.293 1.00 24.28 B N +ATOM 553 CZ ARG B 127 16.182 35.727 21.110 1.00 25.46 B C +ATOM 554 NH1 ARG B 127 16.096 35.274 22.352 1.00 24.70 B N +ATOM 555 NH2 ARG B 127 15.298 36.623 20.673 1.00 23.09 B N +ATOM 556 N VAL B 128 23.452 32.845 21.041 1.00 8.23 B N +ATOM 557 CA VAL B 128 24.530 31.871 20.963 1.00 6.32 B C +ATOM 558 C VAL B 128 25.489 32.208 22.094 1.00 10.94 B C +ATOM 559 O VAL B 128 25.872 31.342 22.889 1.00 15.38 B O +ATOM 560 CB VAL B 128 25.301 31.934 19.609 1.00 3.42 B C +ATOM 561 CG1 VAL B 128 26.470 30.974 19.631 1.00 2.00 B C +ATOM 562 CG2 VAL B 128 24.388 31.585 18.433 1.00 3.32 B C +ATOM 563 N ASP B 129 25.815 33.492 22.187 1.00 17.99 B N +ATOM 564 CA ASP B 129 26.729 34.007 23.196 1.00 17.89 B C +ATOM 565 C ASP B 129 26.302 33.658 24.616 1.00 18.50 B C +ATOM 566 O ASP B 129 27.125 33.246 25.432 1.00 18.10 B O +ATOM 567 CB ASP B 129 26.926 35.515 23.019 1.00 21.83 B C +ATOM 568 CG ASP B 129 27.598 35.870 21.688 1.00 25.80 B C +ATOM 569 OD1 ASP B 129 28.399 35.051 21.189 1.00 23.16 B O +ATOM 570 OD2 ASP B 129 27.329 36.963 21.138 1.00 28.95 B O +ATOM 571 N TYR B 130 25.011 33.781 24.908 1.00 26.12 B N +ATOM 572 CA TYR B 130 24.504 33.375 26.217 1.00 27.60 B C +ATOM 573 C TYR B 130 24.663 31.874 26.453 1.00 25.68 B C +ATOM 574 O TYR B 130 25.195 31.459 27.477 1.00 25.78 B O +ATOM 575 CB TYR B 130 23.034 33.757 26.396 1.00 31.93 B C +ATOM 576 CG TYR B 130 22.439 33.279 27.711 1.00 35.72 B C +ATOM 577 CD1 TYR B 130 22.625 34.007 28.887 1.00 37.80 B C +ATOM 578 CD2 TYR B 130 21.679 32.111 27.778 1.00 36.34 B C +ATOM 579 CE1 TYR B 130 22.067 33.587 30.095 1.00 39.70 B C +ATOM 580 CE2 TYR B 130 21.117 31.682 28.984 1.00 37.10 B C +ATOM 581 CZ TYR B 130 21.315 32.425 30.136 1.00 39.85 B C +ATOM 582 OH TYR B 130 20.767 32.017 31.330 1.00 44.84 B O +ATOM 583 N ILE B 131 24.174 31.065 25.516 1.00 25.91 B N +ATOM 584 CA ILE B 131 24.184 29.612 25.690 1.00 25.56 B C +ATOM 585 C ILE B 131 25.591 29.112 25.964 1.00 24.52 B C +ATOM 586 O ILE B 131 25.817 28.327 26.896 1.00 25.68 B O +ATOM 587 CB ILE B 131 23.580 28.878 24.471 1.00 23.97 B C +ATOM 588 CG1 ILE B 131 22.095 29.232 24.308 1.00 18.31 B C +ATOM 589 CG2 ILE B 131 23.799 27.374 24.580 1.00 24.25 B C +ATOM 590 CD1 ILE B 131 21.202 28.806 25.454 1.00 9.82 B C +ATOM 591 N LEU B 132 26.533 29.601 25.165 1.00 22.86 B N +ATOM 592 CA LEU B 132 27.931 29.228 25.309 1.00 20.50 B C +ATOM 593 C LEU B 132 28.531 29.725 26.627 1.00 18.81 B C +ATOM 594 O LEU B 132 29.406 29.070 27.192 1.00 21.61 B O +ATOM 595 CB LEU B 132 28.749 29.688 24.090 1.00 20.92 B C +ATOM 596 CG LEU B 132 28.441 28.987 22.749 1.00 19.98 B C +ATOM 597 CD1 LEU B 132 29.134 29.664 21.594 1.00 16.83 B C +ATOM 598 CD2 LEU B 132 28.825 27.521 22.768 1.00 18.76 B C +ATOM 599 N SER B 133 28.036 30.849 27.142 1.00 16.94 B N +ATOM 600 CA SER B 133 28.526 31.373 28.423 1.00 24.01 B C +ATOM 601 C SER B 133 28.153 30.480 29.610 1.00 27.25 B C +ATOM 602 O SER B 133 29.012 30.091 30.403 1.00 29.44 B O +ATOM 603 CB SER B 133 28.063 32.822 28.674 1.00 21.94 B C +ATOM 604 OG SER B 133 26.675 32.924 28.947 1.00 19.39 B O +ATOM 605 N VAL B 134 26.874 30.136 29.705 1.00 28.71 B N +ATOM 606 CA VAL B 134 26.376 29.283 30.776 1.00 31.93 B C +ATOM 607 C VAL B 134 26.627 27.797 30.506 1.00 36.34 B C +ATOM 608 O VAL B 134 25.992 26.945 31.123 1.00 33.77 B O +ATOM 609 CB VAL B 134 24.864 29.507 31.024 1.00 31.82 B C +ATOM 610 CG1 VAL B 134 24.585 30.971 31.344 1.00 32.20 B C +ATOM 611 CG2 VAL B 134 24.036 29.041 29.825 1.00 28.42 B C +ATOM 612 N MET B 135 27.570 27.497 29.613 1.00 43.75 B N +ATOM 613 CA MET B 135 27.882 26.126 29.217 1.00 47.44 B C +ATOM 614 C MET B 135 28.132 25.199 30.414 1.00 52.42 B C +ATOM 615 O MET B 135 27.183 24.786 31.085 1.00 58.02 B O +ATOM 616 CB MET B 135 29.060 26.102 28.239 1.00 48.30 B C +ATOM 617 CG MET B 135 29.259 24.775 27.514 1.00 47.98 B C +ATOM 618 SD MET B 135 28.109 24.521 26.147 1.00 49.46 B S +ATOM 619 CE MET B 135 29.202 23.752 24.924 1.00 42.12 B C +ATOM 620 N ASN B 136 29.383 24.846 30.687 1.00 53.68 B N +ATOM 621 CA ASN B 136 29.633 23.940 31.803 1.00 60.00 B C +ATOM 622 C ASN B 136 29.905 24.647 33.125 1.00 60.17 B C +ATOM 623 O ASN B 136 31.050 24.883 33.508 1.00 62.70 B O +ATOM 624 CB ASN B 136 30.682 22.865 31.481 1.00 62.17 B C +ATOM 625 CG ASN B 136 31.690 23.310 30.449 1.00 63.36 B C +ATOM 626 OD1 ASN B 136 31.955 22.595 29.482 1.00 63.81 B O +ATOM 627 ND2 ASN B 136 32.260 24.493 30.643 1.00 64.42 B N +ATOM 628 N VAL B 137 28.821 24.980 33.810 1.00 56.78 B N +ATOM 629 CA VAL B 137 28.878 25.673 35.083 1.00 60.21 B C +ATOM 630 C VAL B 137 28.268 24.763 36.150 1.00 65.62 B C +ATOM 631 O VAL B 137 27.750 23.690 35.831 1.00 68.45 B O +ATOM 632 CB VAL B 137 28.088 27.002 35.015 1.00 58.06 B C +ATOM 633 CG1 VAL B 137 28.656 27.895 33.934 1.00 59.79 B C +ATOM 634 CG2 VAL B 137 26.603 26.749 34.774 1.00 54.59 B C +ATOM 635 N PRO B 138 28.385 25.139 37.438 1.00 67.60 B N +ATOM 636 CA PRO B 138 27.802 24.302 38.496 1.00 68.88 B C +ATOM 637 C PRO B 138 26.271 24.273 38.346 1.00 68.95 B C +ATOM 638 O PRO B 138 25.737 24.824 37.383 1.00 71.49 B O +ATOM 639 CB PRO B 138 28.229 25.030 39.771 1.00 69.85 B C +ATOM 640 CG PRO B 138 29.551 25.634 39.379 1.00 68.75 B C +ATOM 641 CD PRO B 138 29.235 26.195 38.017 1.00 67.19 B C +ATOM 642 N ASP B 139 25.578 23.643 39.294 1.00 67.06 B N +ATOM 643 CA ASP B 139 24.114 23.492 39.251 1.00 63.87 B C +ATOM 644 C ASP B 139 23.345 24.712 38.728 1.00 58.73 B C +ATOM 645 O ASP B 139 22.972 25.608 39.486 1.00 57.59 B O +ATOM 646 CB ASP B 139 23.568 23.059 40.619 1.00 68.95 B C +ATOM 647 CG ASP B 139 24.102 21.700 41.066 1.00 72.30 B C +ATOM 648 OD1 ASP B 139 24.508 20.887 40.202 1.00 72.91 B O +ATOM 649 OD2 ASP B 139 24.112 21.447 42.291 1.00 72.75 B O +ATOM 650 N PHE B 140 23.095 24.700 37.422 1.00 51.00 B N +ATOM 651 CA PHE B 140 22.461 25.796 36.693 1.00 42.11 B C +ATOM 652 C PHE B 140 21.022 26.068 37.154 1.00 42.18 B C +ATOM 653 O PHE B 140 20.223 25.143 37.286 1.00 42.11 B O +ATOM 654 CB PHE B 140 22.513 25.470 35.196 1.00 38.65 B C +ATOM 655 CG PHE B 140 22.009 26.564 34.310 1.00 36.71 B C +ATOM 656 CD1 PHE B 140 22.721 27.750 34.173 1.00 36.66 B C +ATOM 657 CD2 PHE B 140 20.820 26.412 33.608 1.00 33.13 B C +ATOM 658 CE1 PHE B 140 22.252 28.766 33.350 1.00 35.33 B C +ATOM 659 CE2 PHE B 140 20.344 27.423 32.783 1.00 31.72 B C +ATOM 660 CZ PHE B 140 21.057 28.601 32.652 1.00 32.72 B C +ATOM 661 N ASP B 141 20.694 27.345 37.344 1.00 41.46 B N +ATOM 662 CA ASP B 141 19.390 27.765 37.878 1.00 43.21 B C +ATOM 663 C ASP B 141 18.198 27.808 36.918 1.00 36.32 B C +ATOM 664 O ASP B 141 17.075 28.052 37.346 1.00 34.58 B O +ATOM 665 CB ASP B 141 19.511 29.122 38.592 1.00 53.21 B C +ATOM 666 CG ASP B 141 20.211 29.022 39.947 1.00 61.87 B C +ATOM 667 OD1 ASP B 141 20.806 27.963 40.254 1.00 66.34 B O +ATOM 668 OD2 ASP B 141 20.164 30.011 40.715 1.00 62.19 B O +ATOM 669 N PHE B 142 18.437 27.596 35.630 1.00 32.93 B N +ATOM 670 CA PHE B 142 17.377 27.645 34.621 1.00 31.72 B C +ATOM 671 C PHE B 142 16.452 28.858 34.669 1.00 37.98 B C +ATOM 672 O PHE B 142 15.240 28.731 34.877 1.00 39.46 B O +ATOM 673 CB PHE B 142 16.572 26.347 34.591 1.00 31.19 B C +ATOM 674 CG PHE B 142 17.347 25.184 34.068 1.00 31.60 B C +ATOM 675 CD1 PHE B 142 18.134 24.420 34.924 1.00 29.97 B C +ATOM 676 CD2 PHE B 142 17.339 24.882 32.708 1.00 31.76 B C +ATOM 677 CE1 PHE B 142 18.909 23.369 34.436 1.00 32.69 B C +ATOM 678 CE2 PHE B 142 18.108 23.832 32.205 1.00 31.55 B C +ATOM 679 CZ PHE B 142 18.898 23.073 33.071 1.00 32.60 B C +ATOM 680 N PRO B 143 17.018 30.061 34.489 1.00 38.76 B N +ATOM 681 CA PRO B 143 16.224 31.288 34.509 1.00 39.01 B C +ATOM 682 C PRO B 143 15.325 31.320 33.277 1.00 38.23 B C +ATOM 683 O PRO B 143 15.542 30.569 32.331 1.00 34.19 B O +ATOM 684 CB PRO B 143 17.295 32.377 34.444 1.00 40.24 B C +ATOM 685 CG PRO B 143 18.391 31.716 33.656 1.00 40.66 B C +ATOM 686 CD PRO B 143 18.446 30.368 34.297 1.00 38.35 B C +ATOM 687 N PRO B 144 14.302 32.188 33.276 1.00 43.10 B N +ATOM 688 CA PRO B 144 13.363 32.315 32.150 1.00 45.84 B C +ATOM 689 C PRO B 144 14.076 32.662 30.839 1.00 47.69 B C +ATOM 690 O PRO B 144 13.692 32.183 29.771 1.00 51.59 B O +ATOM 691 CB PRO B 144 12.458 33.461 32.596 1.00 46.09 B C +ATOM 692 CG PRO B 144 12.483 33.348 34.091 1.00 47.53 B C +ATOM 693 CD PRO B 144 13.939 33.110 34.364 1.00 43.72 B C +ATOM 694 N GLU B 145 15.119 33.487 30.943 1.00 46.61 B N +ATOM 695 CA GLU B 145 15.927 33.908 29.801 1.00 42.66 B C +ATOM 696 C GLU B 145 16.583 32.720 29.101 1.00 40.54 B C +ATOM 697 O GLU B 145 16.999 32.828 27.947 1.00 43.53 B O +ATOM 698 CB GLU B 145 16.986 34.927 30.240 1.00 45.03 B C +ATOM 699 CG GLU B 145 17.895 34.438 31.363 1.00 50.53 B C +ATOM 700 CD GLU B 145 18.387 35.558 32.273 1.00 57.38 B C +ATOM 701 OE1 GLU B 145 17.549 36.231 32.926 1.00 57.63 B O +ATOM 702 OE2 GLU B 145 19.618 35.752 32.353 1.00 60.96 B O +ATOM 703 N PHE B 146 16.693 31.597 29.807 1.00 32.59 B N +ATOM 704 CA PHE B 146 17.238 30.385 29.214 1.00 26.33 B C +ATOM 705 C PHE B 146 16.254 29.768 28.234 1.00 25.26 B C +ATOM 706 O PHE B 146 16.619 29.390 27.129 1.00 23.51 B O +ATOM 707 CB PHE B 146 17.613 29.348 30.275 1.00 22.18 B C +ATOM 708 CG PHE B 146 18.039 28.024 29.692 1.00 22.91 B C +ATOM 709 CD1 PHE B 146 19.309 27.871 29.120 1.00 23.25 B C +ATOM 710 CD2 PHE B 146 17.159 26.947 29.662 1.00 21.21 B C +ATOM 711 CE1 PHE B 146 19.692 26.665 28.527 1.00 17.53 B C +ATOM 712 CE2 PHE B 146 17.534 25.737 29.070 1.00 18.86 B C +ATOM 713 CZ PHE B 146 18.801 25.598 28.500 1.00 15.14 B C +ATOM 714 N TYR B 147 14.999 29.676 28.644 1.00 23.89 B N +ATOM 715 CA TYR B 147 14.008 28.996 27.842 1.00 23.95 B C +ATOM 716 C TYR B 147 13.723 29.716 26.533 1.00 24.38 B C +ATOM 717 O TYR B 147 13.559 29.079 25.488 1.00 24.62 B O +ATOM 718 CB TYR B 147 12.747 28.717 28.667 1.00 25.98 B C +ATOM 719 CG TYR B 147 13.003 27.808 29.871 1.00 27.59 B C +ATOM 720 CD1 TYR B 147 13.238 26.440 29.708 1.00 25.87 B C +ATOM 721 CD2 TYR B 147 13.025 28.322 31.168 1.00 26.74 B C +ATOM 722 CE1 TYR B 147 13.490 25.610 30.802 1.00 26.36 B C +ATOM 723 CE2 TYR B 147 13.276 27.500 32.270 1.00 25.95 B C +ATOM 724 CZ TYR B 147 13.510 26.146 32.083 1.00 27.76 B C +ATOM 725 OH TYR B 147 13.789 25.335 33.172 1.00 27.67 B O +ATOM 726 N GLU B 148 13.765 31.043 26.566 1.00 24.34 B N +ATOM 727 CA GLU B 148 13.509 31.834 25.362 1.00 26.03 B C +ATOM 728 C GLU B 148 14.688 31.906 24.379 1.00 19.29 B C +ATOM 729 O GLU B 148 14.493 31.906 23.166 1.00 13.99 B O +ATOM 730 CB GLU B 148 12.982 33.214 25.735 1.00 35.88 B C +ATOM 731 CG GLU B 148 11.590 33.170 26.377 1.00 49.40 B C +ATOM 732 CD GLU B 148 11.316 34.353 27.308 1.00 58.48 B C +ATOM 733 OE1 GLU B 148 12.256 34.777 28.024 1.00 62.68 B O +ATOM 734 OE2 GLU B 148 10.160 34.846 27.334 1.00 59.18 B O +ATOM 735 N HIS B 149 15.912 31.938 24.891 1.00 15.70 B N +ATOM 736 CA HIS B 149 17.081 31.886 24.020 1.00 21.22 B C +ATOM 737 C HIS B 149 17.153 30.535 23.301 1.00 22.06 B C +ATOM 738 O HIS B 149 17.555 30.462 22.141 1.00 23.85 B O +ATOM 739 CB HIS B 149 18.370 32.114 24.810 1.00 23.72 B C +ATOM 740 CG HIS B 149 18.604 33.542 25.201 1.00 25.99 B C +ATOM 741 ND1 HIS B 149 17.980 34.599 24.572 1.00 25.32 B N +ATOM 742 CD2 HIS B 149 19.410 34.084 26.145 1.00 23.96 B C +ATOM 743 CE1 HIS B 149 18.395 35.734 25.112 1.00 26.42 B C +ATOM 744 NE2 HIS B 149 19.260 35.449 26.067 1.00 25.38 B N +ATOM 745 N ALA B 150 16.756 29.476 24.008 1.00 22.36 B N +ATOM 746 CA ALA B 150 16.758 28.113 23.479 1.00 15.43 B C +ATOM 747 C ALA B 150 15.697 27.961 22.396 1.00 19.71 B C +ATOM 748 O ALA B 150 15.944 27.349 21.352 1.00 16.65 B O +ATOM 749 CB ALA B 150 16.504 27.113 24.594 1.00 10.34 B C +ATOM 750 N LYS B 151 14.517 28.519 22.656 1.00 14.60 B N +ATOM 751 CA LYS B 151 13.420 28.423 21.722 1.00 15.48 B C +ATOM 752 C LYS B 151 13.752 29.184 20.451 1.00 19.50 B C +ATOM 753 O LYS B 151 13.688 28.626 19.352 1.00 25.95 B O +ATOM 754 CB LYS B 151 12.123 28.941 22.344 1.00 20.67 B C +ATOM 755 CG LYS B 151 10.876 28.547 21.569 1.00 24.58 B C +ATOM 756 CD LYS B 151 9.622 29.105 22.199 1.00 31.50 B C +ATOM 757 CE LYS B 151 8.422 28.928 21.271 1.00 37.88 B C +ATOM 758 NZ LYS B 151 7.202 29.644 21.769 1.00 39.35 B N +ATOM 759 N ALA B 152 14.161 30.439 20.608 1.00 18.77 B N +ATOM 760 CA ALA B 152 14.469 31.301 19.465 1.00 12.10 B C +ATOM 761 C ALA B 152 15.577 30.716 18.598 1.00 15.29 B C +ATOM 762 O ALA B 152 15.538 30.839 17.366 1.00 14.98 B O +ATOM 763 CB ALA B 152 14.836 32.709 19.925 1.00 2.00 B C +ATOM 764 N LEU B 153 16.560 30.081 19.239 1.00 11.37 B N +ATOM 765 CA LEU B 153 17.655 29.453 18.508 1.00 14.30 B C +ATOM 766 C LEU B 153 17.165 28.272 17.688 1.00 17.66 B C +ATOM 767 O LEU B 153 17.517 28.130 16.515 1.00 20.32 B O +ATOM 768 CB LEU B 153 18.760 29.011 19.463 1.00 9.42 B C +ATOM 769 CG LEU B 153 19.639 30.142 19.987 1.00 8.66 B C +ATOM 770 CD1 LEU B 153 20.355 29.702 21.246 1.00 2.00 B C +ATOM 771 CD2 LEU B 153 20.607 30.650 18.895 1.00 2.15 B C +ATOM 772 N TRP B 154 16.315 27.455 18.312 1.00 23.89 B N +ATOM 773 CA TRP B 154 15.754 26.247 17.701 1.00 21.44 B C +ATOM 774 C TRP B 154 14.950 26.564 16.437 1.00 20.39 B C +ATOM 775 O TRP B 154 14.882 25.753 15.523 1.00 21.30 B O +ATOM 776 CB TRP B 154 14.904 25.486 18.737 1.00 16.52 B C +ATOM 777 CG TRP B 154 14.322 24.161 18.277 1.00 14.83 B C +ATOM 778 CD1 TRP B 154 13.018 23.773 18.371 1.00 13.85 B C +ATOM 779 CD2 TRP B 154 15.026 23.053 17.676 1.00 11.99 B C +ATOM 780 NE1 TRP B 154 12.862 22.503 17.874 1.00 14.22 B N +ATOM 781 CE2 TRP B 154 14.073 22.033 17.442 1.00 10.97 B C +ATOM 782 CE3 TRP B 154 16.363 22.831 17.308 1.00 8.04 B C +ATOM 783 CZ2 TRP B 154 14.410 20.799 16.857 1.00 8.17 B C +ATOM 784 CZ3 TRP B 154 16.700 21.602 16.721 1.00 9.49 B C +ATOM 785 CH2 TRP B 154 15.723 20.605 16.502 1.00 7.18 B C +ATOM 786 N GLU B 155 14.371 27.758 16.381 1.00 25.64 B N +ATOM 787 CA GLU B 155 13.580 28.188 15.230 1.00 28.63 B C +ATOM 788 C GLU B 155 14.454 28.749 14.104 1.00 25.78 B C +ATOM 789 O GLU B 155 14.005 28.865 12.958 1.00 24.64 B O +ATOM 790 CB GLU B 155 12.544 29.223 15.663 1.00 37.87 B C +ATOM 791 CG GLU B 155 11.638 28.749 16.794 1.00 49.16 B C +ATOM 792 CD GLU B 155 10.987 29.897 17.552 1.00 56.90 B C +ATOM 793 OE1 GLU B 155 11.520 31.031 17.500 1.00 59.75 B O +ATOM 794 OE2 GLU B 155 9.949 29.663 18.214 1.00 60.25 B O +ATOM 795 N ASP B 156 15.697 29.093 14.430 1.00 18.26 B N +ATOM 796 CA ASP B 156 16.635 29.577 13.425 1.00 19.50 B C +ATOM 797 C ASP B 156 17.004 28.478 12.408 1.00 18.47 B C +ATOM 798 O ASP B 156 17.420 27.381 12.786 1.00 13.66 B O +ATOM 799 CB ASP B 156 17.888 30.141 14.087 1.00 22.11 B C +ATOM 800 CG ASP B 156 18.800 30.840 13.098 1.00 30.13 B C +ATOM 801 OD1 ASP B 156 18.523 32.008 12.760 1.00 36.27 B O +ATOM 802 OD2 ASP B 156 19.784 30.224 12.642 1.00 29.30 B O +ATOM 803 N GLU B 157 16.877 28.795 11.123 1.00 15.76 B N +ATOM 804 CA GLU B 157 17.144 27.835 10.054 1.00 24.45 B C +ATOM 805 C GLU B 157 18.569 27.281 10.028 1.00 26.40 B C +ATOM 806 O GLU B 157 18.820 26.213 9.467 1.00 26.27 B O +ATOM 807 CB GLU B 157 16.796 28.441 8.697 1.00 32.37 B C +ATOM 808 CG GLU B 157 15.318 28.732 8.517 1.00 43.98 B C +ATOM 809 CD GLU B 157 14.486 27.476 8.301 1.00 48.48 B C +ATOM 810 OE1 GLU B 157 14.204 26.744 9.284 1.00 49.99 B O +ATOM 811 OE2 GLU B 157 14.106 27.229 7.137 1.00 51.08 B O +ATOM 812 N GLY B 158 19.495 28.019 10.632 1.00 26.17 B N +ATOM 813 CA GLY B 158 20.881 27.589 10.695 1.00 23.53 B C +ATOM 814 C GLY B 158 21.143 26.631 11.842 1.00 20.18 B C +ATOM 815 O GLY B 158 21.926 25.698 11.700 1.00 24.06 B O +ATOM 816 N VAL B 159 20.511 26.870 12.987 1.00 13.53 B N +ATOM 817 CA VAL B 159 20.605 25.951 14.121 1.00 15.72 B C +ATOM 818 C VAL B 159 20.027 24.598 13.693 1.00 13.98 B C +ATOM 819 O VAL B 159 20.563 23.546 14.035 1.00 16.19 B O +ATOM 820 CB VAL B 159 19.838 26.503 15.377 1.00 17.05 B C +ATOM 821 CG1 VAL B 159 19.860 25.518 16.529 1.00 8.66 B C +ATOM 822 CG2 VAL B 159 20.441 27.824 15.832 1.00 20.74 B C +ATOM 823 N ARG B 160 18.951 24.640 12.911 1.00 15.67 B N +ATOM 824 CA ARG B 160 18.306 23.433 12.406 1.00 16.41 B C +ATOM 825 C ARG B 160 19.215 22.697 11.439 1.00 15.32 B C +ATOM 826 O ARG B 160 19.360 21.478 11.526 1.00 18.56 B O +ATOM 827 CB ARG B 160 16.999 23.778 11.704 1.00 20.06 B C +ATOM 828 CG ARG B 160 15.933 24.340 12.607 1.00 24.35 B C +ATOM 829 CD ARG B 160 14.971 23.276 13.063 1.00 30.06 B C +ATOM 830 NE ARG B 160 13.821 23.900 13.705 1.00 40.15 B N +ATOM 831 CZ ARG B 160 12.693 23.275 14.038 1.00 44.63 B C +ATOM 832 NH1 ARG B 160 12.535 21.979 13.791 1.00 48.50 B N +ATOM 833 NH2 ARG B 160 11.720 23.957 14.629 1.00 46.55 B N +ATOM 834 N ALA B 161 19.819 23.438 10.512 1.00 11.07 B N +ATOM 835 CA ALA B 161 20.733 22.846 9.536 1.00 12.38 B C +ATOM 836 C ALA B 161 21.905 22.154 10.220 1.00 10.52 B C +ATOM 837 O ALA B 161 22.442 21.183 9.699 1.00 17.88 B O +ATOM 838 CB ALA B 161 21.232 23.891 8.541 1.00 9.37 B C +ATOM 839 N CYS B 162 22.299 22.653 11.387 1.00 11.51 B N +ATOM 840 CA CYS B 162 23.339 22.005 12.180 1.00 12.15 B C +ATOM 841 C CYS B 162 22.782 20.730 12.826 1.00 14.14 B C +ATOM 842 O CYS B 162 23.475 19.719 12.928 1.00 17.16 B O +ATOM 843 CB CYS B 162 23.875 22.951 13.247 1.00 11.53 B C +ATOM 844 SG CYS B 162 25.394 22.363 14.037 1.00 21.92 B S +ATOM 845 N TYR B 163 21.519 20.780 13.236 1.00 15.53 B N +ATOM 846 CA TYR B 163 20.837 19.605 13.772 1.00 17.89 B C +ATOM 847 C TYR B 163 20.809 18.475 12.730 1.00 16.34 B C +ATOM 848 O TYR B 163 21.034 17.319 13.069 1.00 18.68 B O +ATOM 849 CB TYR B 163 19.415 19.968 14.240 1.00 18.30 B C +ATOM 850 CG TYR B 163 18.562 18.779 14.632 1.00 15.50 B C +ATOM 851 CD1 TYR B 163 18.914 17.974 15.710 1.00 18.09 B C +ATOM 852 CD2 TYR B 163 17.437 18.431 13.890 1.00 14.14 B C +ATOM 853 CE1 TYR B 163 18.170 16.846 16.035 1.00 19.93 B C +ATOM 854 CE2 TYR B 163 16.691 17.307 14.206 1.00 15.02 B C +ATOM 855 CZ TYR B 163 17.066 16.518 15.277 1.00 17.42 B C +ATOM 856 OH TYR B 163 16.358 15.377 15.575 1.00 22.30 B O +ATOM 857 N GLU B 164 20.563 18.820 11.469 1.00 14.38 B N +ATOM 858 CA GLU B 164 20.526 17.832 10.380 1.00 19.56 B C +ATOM 859 C GLU B 164 21.874 17.131 10.128 1.00 20.18 B C +ATOM 860 O GLU B 164 21.924 15.993 9.648 1.00 16.65 B O +ATOM 861 CB GLU B 164 20.009 18.480 9.094 1.00 23.90 B C +ATOM 862 CG GLU B 164 18.577 19.003 9.193 1.00 32.13 B C +ATOM 863 CD GLU B 164 17.537 17.893 9.159 1.00 38.10 B C +ATOM 864 OE1 GLU B 164 17.416 17.239 8.096 1.00 42.14 B O +ATOM 865 OE2 GLU B 164 16.836 17.679 10.182 1.00 38.10 B O +ATOM 866 N ARG B 165 22.963 17.802 10.485 1.00 21.76 B N +ATOM 867 CA ARG B 165 24.299 17.231 10.336 1.00 18.33 B C +ATOM 868 C ARG B 165 24.822 16.631 11.644 1.00 18.10 B C +ATOM 869 O ARG B 165 26.023 16.426 11.801 1.00 20.23 B O +ATOM 870 CB ARG B 165 25.263 18.291 9.793 1.00 18.52 B C +ATOM 871 CG ARG B 165 24.865 18.833 8.414 1.00 19.28 B C +ATOM 872 CD ARG B 165 25.813 19.910 7.917 1.00 22.15 B C +ATOM 873 NE ARG B 165 27.205 19.463 7.959 1.00 26.66 B N +ATOM 874 CZ ARG B 165 28.257 20.244 7.717 1.00 28.59 B C +ATOM 875 NH1 ARG B 165 28.089 21.525 7.404 1.00 28.66 B N +ATOM 876 NH2 ARG B 165 29.482 19.749 7.831 1.00 30.71 B N +ATOM 877 N SER B 166 23.900 16.282 12.543 1.00 19.42 B N +ATOM 878 CA SER B 166 24.238 15.795 13.883 1.00 17.35 B C +ATOM 879 C SER B 166 24.953 14.452 13.968 1.00 18.07 B C +ATOM 880 O SER B 166 25.394 14.049 15.048 1.00 17.49 B O +ATOM 881 CB SER B 166 23.006 15.794 14.802 1.00 23.75 B C +ATOM 882 OG SER B 166 22.051 14.797 14.453 1.00 20.40 B O +ATOM 883 N ASN B 167 25.040 13.738 12.851 1.00 22.44 B N +ATOM 884 CA ASN B 167 25.779 12.479 12.836 1.00 25.60 B C +ATOM 885 C ASN B 167 27.294 12.751 12.791 1.00 27.54 B C +ATOM 886 O ASN B 167 28.104 11.861 13.070 1.00 30.48 B O +ATOM 887 CB ASN B 167 25.336 11.588 11.672 1.00 25.33 B C +ATOM 888 CG ASN B 167 25.693 12.168 10.317 1.00 26.64 B C +ATOM 889 OD1 ASN B 167 25.282 13.276 9.975 1.00 27.46 B O +ATOM 890 ND2 ASN B 167 26.449 11.410 9.529 1.00 27.00 B N +ATOM 891 N GLU B 168 27.660 13.989 12.453 1.00 23.88 B N +ATOM 892 CA GLU B 168 29.059 14.421 12.437 1.00 23.55 B C +ATOM 893 C GLU B 168 29.572 14.789 13.837 1.00 23.14 B C +ATOM 894 O GLU B 168 30.747 15.120 14.013 1.00 19.94 B O +ATOM 895 CB GLU B 168 29.251 15.592 11.469 1.00 25.27 B C +ATOM 896 CG GLU B 168 28.853 15.279 10.027 1.00 33.38 B C +ATOM 897 CD GLU B 168 29.039 16.460 9.070 1.00 38.88 B C +ATOM 898 OE1 GLU B 168 30.027 17.224 9.222 1.00 38.19 B O +ATOM 899 OE2 GLU B 168 28.196 16.614 8.152 1.00 40.41 B O +ATOM 900 N TYR B 169 28.683 14.757 14.828 1.00 20.95 B N +ATOM 901 CA TYR B 169 29.070 14.997 16.217 1.00 20.84 B C +ATOM 902 C TYR B 169 28.242 14.163 17.204 1.00 20.31 B C +ATOM 903 O TYR B 169 27.375 13.401 16.787 1.00 21.96 B O +ATOM 904 CB TYR B 169 29.062 16.500 16.559 1.00 15.22 B C +ATOM 905 CG TYR B 169 27.780 17.229 16.242 1.00 11.42 B C +ATOM 906 CD1 TYR B 169 27.536 17.731 14.960 1.00 8.90 B C +ATOM 907 CD2 TYR B 169 26.804 17.418 17.225 1.00 9.34 B C +ATOM 908 CE1 TYR B 169 26.342 18.407 14.667 1.00 12.90 B C +ATOM 909 CE2 TYR B 169 25.612 18.081 16.944 1.00 7.58 B C +ATOM 910 CZ TYR B 169 25.387 18.572 15.668 1.00 11.14 B C +ATOM 911 OH TYR B 169 24.206 19.215 15.398 1.00 14.93 B O +ATOM 912 N GLN B 170 28.529 14.297 18.499 1.00 22.28 B N +ATOM 913 CA GLN B 170 27.881 13.489 19.536 1.00 24.81 B C +ATOM 914 C GLN B 170 26.649 14.134 20.184 1.00 28.49 B C +ATOM 915 O GLN B 170 26.750 14.686 21.282 1.00 33.40 B O +ATOM 916 CB GLN B 170 28.894 13.117 20.628 1.00 28.01 B C +ATOM 917 CG GLN B 170 30.055 12.243 20.157 1.00 34.56 B C +ATOM 918 CD GLN B 170 29.597 10.939 19.514 1.00 34.80 B C +ATOM 919 OE1 GLN B 170 28.552 10.389 19.876 1.00 36.60 B O +ATOM 920 NE2 GLN B 170 30.375 10.442 18.551 1.00 27.93 B N +ATOM 921 N LEU B 171 25.490 14.025 19.528 1.00 26.17 B N +ATOM 922 CA LEU B 171 24.220 14.582 20.027 1.00 21.19 B C +ATOM 923 C LEU B 171 23.327 13.502 20.661 1.00 23.73 B C +ATOM 924 O LEU B 171 23.331 12.349 20.225 1.00 26.76 B O +ATOM 925 CB LEU B 171 23.468 15.276 18.884 1.00 16.59 B C +ATOM 926 CG LEU B 171 22.158 16.009 19.194 1.00 18.08 B C +ATOM 927 CD1 LEU B 171 22.365 17.115 20.225 1.00 15.63 B C +ATOM 928 CD2 LEU B 171 21.542 16.578 17.918 1.00 16.09 B C +ATOM 929 N ILE B 172 22.554 13.868 21.678 1.00 22.96 B N +ATOM 930 CA ILE B 172 21.690 12.890 22.333 1.00 22.76 B C +ATOM 931 C ILE B 172 20.408 12.627 21.539 1.00 24.22 B C +ATOM 932 O ILE B 172 20.003 13.451 20.716 1.00 23.04 B O +ATOM 933 CB ILE B 172 21.387 13.245 23.815 1.00 22.65 B C +ATOM 934 CG1 ILE B 172 20.743 14.630 23.936 1.00 27.07 B C +ATOM 935 CG2 ILE B 172 22.653 13.154 24.655 1.00 19.04 B C +ATOM 936 CD1 ILE B 172 20.389 15.010 25.368 1.00 26.88 B C +ATOM 937 N ASP B 173 19.789 11.470 21.782 1.00 26.09 B N +ATOM 938 CA ASP B 173 18.604 11.027 21.037 1.00 29.77 B C +ATOM 939 C ASP B 173 17.331 11.833 21.264 1.00 26.47 B C +ATOM 940 O ASP B 173 16.550 12.052 20.335 1.00 25.06 B O +ATOM 941 CB ASP B 173 18.312 9.552 21.329 1.00 37.11 B C +ATOM 942 CG ASP B 173 19.184 8.602 20.523 1.00 38.07 B C +ATOM 943 OD1 ASP B 173 20.428 8.737 20.551 1.00 42.00 B O +ATOM 944 OD2 ASP B 173 18.611 7.703 19.876 1.00 32.51 B O +ATOM 945 N CYS B 174 17.099 12.233 22.508 1.00 23.57 B N +ATOM 946 CA CYS B 174 15.897 12.982 22.856 1.00 26.66 B C +ATOM 947 C CYS B 174 15.920 14.430 22.380 1.00 26.60 B C +ATOM 948 O CYS B 174 14.904 15.123 22.451 1.00 32.10 B O +ATOM 949 CB CYS B 174 15.640 12.917 24.363 1.00 26.47 B C +ATOM 950 SG CYS B 174 17.112 13.210 25.361 1.00 29.61 B S +ATOM 951 N ALA B 175 17.052 14.849 21.819 1.00 23.01 B N +ATOM 952 CA ALA B 175 17.276 16.235 21.414 1.00 20.35 B C +ATOM 953 C ALA B 175 16.077 16.948 20.789 1.00 20.01 B C +ATOM 954 O ALA B 175 15.528 17.866 21.389 1.00 24.15 B O +ATOM 955 CB ALA B 175 18.484 16.336 20.518 1.00 19.91 B C +ATOM 956 N GLN B 176 15.663 16.540 19.596 1.00 20.34 B N +ATOM 957 CA GLN B 176 14.501 17.167 18.978 1.00 20.95 B C +ATOM 958 C GLN B 176 13.263 17.064 19.873 1.00 21.47 B C +ATOM 959 O GLN B 176 12.580 18.064 20.120 1.00 18.10 B O +ATOM 960 CB GLN B 176 14.206 16.569 17.606 1.00 18.28 B C +ATOM 961 CG GLN B 176 12.915 17.095 17.004 1.00 18.05 B C +ATOM 962 CD GLN B 176 12.811 16.862 15.515 1.00 22.51 B C +ATOM 963 OE1 GLN B 176 12.179 17.649 14.797 1.00 26.22 B O +ATOM 964 NE2 GLN B 176 13.434 15.788 15.032 1.00 18.48 B N +ATOM 965 N TYR B 177 13.021 15.862 20.392 1.00 19.57 B N +ATOM 966 CA TYR B 177 11.845 15.587 21.206 1.00 17.14 B C +ATOM 967 C TYR B 177 11.600 16.667 22.266 1.00 22.59 B C +ATOM 968 O TYR B 177 10.503 17.235 22.361 1.00 19.73 B O +ATOM 969 CB TYR B 177 11.978 14.218 21.876 1.00 14.83 B C +ATOM 970 CG TYR B 177 10.785 13.889 22.715 1.00 15.81 B C +ATOM 971 CD1 TYR B 177 9.571 13.536 22.119 1.00 18.74 B C +ATOM 972 CD2 TYR B 177 10.820 14.052 24.091 1.00 16.67 B C +ATOM 973 CE1 TYR B 177 8.423 13.369 22.878 1.00 13.72 B C +ATOM 974 CE2 TYR B 177 9.676 13.891 24.858 1.00 14.70 B C +ATOM 975 CZ TYR B 177 8.488 13.556 24.245 1.00 14.74 B C +ATOM 976 OH TYR B 177 7.355 13.440 25.000 1.00 25.47 B O +ATOM 977 N PHE B 178 12.634 16.938 23.056 1.00 21.83 B N +ATOM 978 CA PHE B 178 12.563 17.916 24.132 1.00 23.42 B C +ATOM 979 C PHE B 178 12.603 19.370 23.663 1.00 23.32 B C +ATOM 980 O PHE B 178 12.022 20.244 24.306 1.00 27.70 B O +ATOM 981 CB PHE B 178 13.661 17.655 25.171 1.00 23.33 B C +ATOM 982 CG PHE B 178 13.383 16.483 26.070 1.00 26.69 B C +ATOM 983 CD1 PHE B 178 12.099 16.253 26.561 1.00 29.88 B C +ATOM 984 CD2 PHE B 178 14.403 15.610 26.430 1.00 28.53 B C +ATOM 985 CE1 PHE B 178 11.838 15.172 27.399 1.00 30.29 B C +ATOM 986 CE2 PHE B 178 14.151 14.523 27.269 1.00 29.60 B C +ATOM 987 CZ PHE B 178 12.868 14.305 27.754 1.00 30.54 B C +ATOM 988 N LEU B 179 13.299 19.634 22.560 1.00 20.15 B N +ATOM 989 CA LEU B 179 13.390 20.994 22.026 1.00 17.96 B C +ATOM 990 C LEU B 179 12.061 21.446 21.466 1.00 16.14 B C +ATOM 991 O LEU B 179 11.774 22.638 21.411 1.00 20.24 B O +ATOM 992 CB LEU B 179 14.464 21.102 20.948 1.00 18.19 B C +ATOM 993 CG LEU B 179 15.912 21.091 21.427 1.00 18.73 B C +ATOM 994 CD1 LEU B 179 16.833 20.973 20.242 1.00 11.95 B C +ATOM 995 CD2 LEU B 179 16.212 22.352 22.253 1.00 19.53 B C +ATOM 996 N ASP B 180 11.244 20.487 21.055 1.00 18.65 B N +ATOM 997 CA ASP B 180 9.921 20.799 20.543 1.00 24.50 B C +ATOM 998 C ASP B 180 8.911 21.159 21.629 1.00 22.93 B C +ATOM 999 O ASP B 180 7.854 21.710 21.331 1.00 27.61 B O +ATOM 1000 CB ASP B 180 9.406 19.670 19.655 1.00 28.20 B C +ATOM 1001 CG ASP B 180 10.062 19.666 18.285 1.00 33.94 B C +ATOM 1002 OD1 ASP B 180 10.350 20.764 17.754 1.00 34.47 B O +ATOM 1003 OD2 ASP B 180 10.284 18.569 17.732 1.00 37.28 B O +ATOM 1004 N LYS B 181 9.265 20.902 22.887 1.00 24.18 B N +ATOM 1005 CA LYS B 181 8.372 21.178 24.002 1.00 24.08 B C +ATOM 1006 C LYS B 181 9.007 21.935 25.167 1.00 22.65 B C +ATOM 1007 O LYS B 181 8.770 21.626 26.334 1.00 21.55 B O +ATOM 1008 CB LYS B 181 7.672 19.895 24.468 1.00 25.70 B C +ATOM 1009 CG LYS B 181 8.570 18.688 24.615 1.00 23.12 B C +ATOM 1010 CD LYS B 181 7.730 17.450 24.877 1.00 25.80 B C +ATOM 1011 CE LYS B 181 6.967 17.551 26.195 1.00 31.20 B C +ATOM 1012 NZ LYS B 181 6.095 16.360 26.449 1.00 37.17 B N +ATOM 1013 N ILE B 182 9.783 22.955 24.820 1.00 22.92 B N +ATOM 1014 CA ILE B 182 10.406 23.872 25.779 1.00 23.22 B C +ATOM 1015 C ILE B 182 9.321 24.636 26.550 1.00 28.85 B C +ATOM 1016 O ILE B 182 9.461 24.905 27.745 1.00 23.97 B O +ATOM 1017 CB ILE B 182 11.271 24.911 25.040 1.00 21.77 B C +ATOM 1018 CG1 ILE B 182 12.386 24.228 24.242 1.00 20.66 B C +ATOM 1019 CG2 ILE B 182 11.817 25.935 26.004 1.00 18.71 B C +ATOM 1020 CD1 ILE B 182 12.939 25.075 23.117 1.00 12.13 B C +ATOM 1021 N ASP B 183 8.252 25.002 25.845 1.00 31.84 B N +ATOM 1022 CA ASP B 183 7.142 25.730 26.450 1.00 36.93 B C +ATOM 1023 C ASP B 183 6.378 24.907 27.491 1.00 35.90 B C +ATOM 1024 O ASP B 183 5.828 25.453 28.455 1.00 32.69 B O +ATOM 1025 CB ASP B 183 6.190 26.260 25.371 1.00 43.22 B C +ATOM 1026 CG ASP B 183 6.780 27.428 24.582 1.00 49.13 B C +ATOM 1027 OD1 ASP B 183 7.766 28.052 25.038 1.00 50.08 B O +ATOM 1028 OD2 ASP B 183 6.237 27.737 23.499 1.00 53.28 B O +ATOM 1029 N VAL B 184 6.336 23.594 27.291 1.00 30.82 B N +ATOM 1030 CA VAL B 184 5.691 22.705 28.244 1.00 24.55 B C +ATOM 1031 C VAL B 184 6.617 22.486 29.448 1.00 24.26 B C +ATOM 1032 O VAL B 184 6.199 22.637 30.603 1.00 27.28 B O +ATOM 1033 CB VAL B 184 5.296 21.359 27.578 1.00 26.08 B C +ATOM 1034 CG1 VAL B 184 4.702 20.399 28.592 1.00 23.79 B C +ATOM 1035 CG2 VAL B 184 4.294 21.595 26.449 1.00 24.16 B C +ATOM 1036 N ILE B 185 7.886 22.190 29.170 1.00 19.12 B N +ATOM 1037 CA ILE B 185 8.879 21.953 30.216 1.00 17.15 B C +ATOM 1038 C ILE B 185 9.059 23.162 31.157 1.00 23.27 B C +ATOM 1039 O ILE B 185 9.202 22.994 32.372 1.00 22.51 B O +ATOM 1040 CB ILE B 185 10.260 21.528 29.599 1.00 14.98 B C +ATOM 1041 CG1 ILE B 185 10.116 20.222 28.809 1.00 19.21 B C +ATOM 1042 CG2 ILE B 185 11.345 21.355 30.677 1.00 3.69 B C +ATOM 1043 CD1 ILE B 185 11.394 19.768 28.103 1.00 16.01 B C +ATOM 1044 N LYS B 186 9.021 24.373 30.608 1.00 24.31 B N +ATOM 1045 CA LYS B 186 9.341 25.559 31.394 1.00 27.53 B C +ATOM 1046 C LYS B 186 8.326 25.947 32.461 1.00 30.64 B C +ATOM 1047 O LYS B 186 8.689 26.581 33.449 1.00 31.77 B O +ATOM 1048 CB LYS B 186 9.665 26.755 30.495 1.00 27.96 B C +ATOM 1049 CG LYS B 186 8.476 27.432 29.842 1.00 28.29 B C +ATOM 1050 CD LYS B 186 8.927 28.688 29.105 1.00 32.79 B C +ATOM 1051 CE LYS B 186 7.750 29.455 28.534 1.00 39.61 B C +ATOM 1052 NZ LYS B 186 8.184 30.470 27.527 1.00 46.25 B N +ATOM 1053 N GLN B 187 7.071 25.540 32.273 1.00 34.87 B N +ATOM 1054 CA GLN B 187 5.987 25.867 33.198 1.00 36.83 B C +ATOM 1055 C GLN B 187 6.296 25.440 34.626 1.00 41.32 B C +ATOM 1056 O GLN B 187 6.985 24.438 34.842 1.00 46.61 B O +ATOM 1057 CB GLN B 187 4.689 25.217 32.737 1.00 39.96 B C +ATOM 1058 CG GLN B 187 4.183 25.721 31.399 1.00 48.30 B C +ATOM 1059 CD GLN B 187 3.913 27.221 31.401 1.00 55.42 B C +ATOM 1060 OE1 GLN B 187 3.706 27.826 32.451 1.00 61.03 B O +ATOM 1061 NE2 GLN B 187 3.916 27.826 30.220 1.00 55.16 B N +ATOM 1062 N ASP B 188 5.813 26.212 35.598 1.00 46.89 B N +ATOM 1063 CA ASP B 188 6.011 25.872 37.012 1.00 49.89 B C +ATOM 1064 C ASP B 188 5.331 24.542 37.316 1.00 49.58 B C +ATOM 1065 O ASP B 188 5.940 23.631 37.878 1.00 49.64 B O +ATOM 1066 CB ASP B 188 5.408 26.939 37.936 1.00 55.23 B C +ATOM 1067 CG ASP B 188 6.010 28.318 37.726 1.00 59.13 B C +ATOM 1068 OD1 ASP B 188 7.254 28.431 37.671 1.00 62.78 B O +ATOM 1069 OD2 ASP B 188 5.227 29.292 37.642 1.00 56.88 B O +ATOM 1070 N ASP B 189 4.064 24.449 36.916 1.00 50.76 B N +ATOM 1071 CA ASP B 189 3.223 23.285 37.178 1.00 53.98 B C +ATOM 1072 C ASP B 189 3.436 22.115 36.211 1.00 53.54 B C +ATOM 1073 O ASP B 189 2.554 21.263 36.061 1.00 54.80 B O +ATOM 1074 CB ASP B 189 1.743 23.694 37.196 1.00 56.01 B C +ATOM 1075 CG ASP B 189 1.257 24.216 35.844 1.00 60.49 B C +ATOM 1076 OD1 ASP B 189 1.968 25.016 35.200 1.00 61.68 B O +ATOM 1077 OD2 ASP B 189 0.144 23.827 35.430 1.00 60.63 B O +ATOM 1078 N TYR B 190 4.602 22.067 35.567 1.00 48.31 B N +ATOM 1079 CA TYR B 190 4.924 20.991 34.634 1.00 39.50 B C +ATOM 1080 C TYR B 190 5.081 19.655 35.358 1.00 35.83 B C +ATOM 1081 O TYR B 190 5.758 19.560 36.386 1.00 34.77 B O +ATOM 1082 CB TYR B 190 6.181 21.338 33.818 1.00 29.44 B C +ATOM 1083 CG TYR B 190 6.846 20.176 33.094 1.00 23.00 B C +ATOM 1084 CD1 TYR B 190 6.237 19.558 31.983 1.00 19.74 B C +ATOM 1085 CD2 TYR B 190 8.112 19.719 33.492 1.00 15.66 B C +ATOM 1086 CE1 TYR B 190 6.879 18.515 31.286 1.00 9.13 B C +ATOM 1087 CE2 TYR B 190 8.763 18.686 32.812 1.00 10.60 B C +ATOM 1088 CZ TYR B 190 8.143 18.089 31.715 1.00 11.54 B C +ATOM 1089 OH TYR B 190 8.777 17.049 31.080 1.00 9.88 B O +ATOM 1090 N VAL B 191 4.391 18.646 34.840 1.00 30.96 B N +ATOM 1091 CA VAL B 191 4.496 17.288 35.360 1.00 30.35 B C +ATOM 1092 C VAL B 191 4.822 16.382 34.173 1.00 26.25 B C +ATOM 1093 O VAL B 191 4.031 16.278 33.226 1.00 22.01 B O +ATOM 1094 CB VAL B 191 3.177 16.809 36.045 1.00 31.35 B C +ATOM 1095 CG1 VAL B 191 3.358 15.414 36.624 1.00 32.66 B C +ATOM 1096 CG2 VAL B 191 2.745 17.773 37.145 1.00 31.89 B C +ATOM 1097 N PRO B 192 6.011 15.747 34.191 1.00 24.34 B N +ATOM 1098 CA PRO B 192 6.465 14.846 33.125 1.00 26.42 B C +ATOM 1099 C PRO B 192 5.464 13.726 32.842 1.00 31.71 B C +ATOM 1100 O PRO B 192 4.889 13.151 33.776 1.00 36.03 B O +ATOM 1101 CB PRO B 192 7.766 14.289 33.693 1.00 24.21 B C +ATOM 1102 CG PRO B 192 8.283 15.426 34.516 1.00 23.51 B C +ATOM 1103 CD PRO B 192 7.046 15.884 35.231 1.00 23.26 B C +ATOM 1104 N SER B 193 5.234 13.443 31.561 1.00 30.15 B N +ATOM 1105 CA SER B 193 4.332 12.362 31.161 1.00 29.25 B C +ATOM 1106 C SER B 193 5.102 11.043 31.116 1.00 27.01 B C +ATOM 1107 O SER B 193 6.312 11.020 31.379 1.00 25.46 B O +ATOM 1108 CB SER B 193 3.701 12.654 29.792 1.00 28.60 B C +ATOM 1109 OG SER B 193 4.677 12.738 28.766 1.00 29.00 B O +ATOM 1110 N ASP B 194 4.405 9.951 30.795 1.00 24.06 B N +ATOM 1111 CA ASP B 194 5.054 8.648 30.668 1.00 23.15 B C +ATOM 1112 C ASP B 194 6.078 8.662 29.532 1.00 23.65 B C +ATOM 1113 O ASP B 194 7.180 8.139 29.671 1.00 24.25 B O +ATOM 1114 CB ASP B 194 4.024 7.534 30.459 1.00 25.53 B C +ATOM 1115 CG ASP B 194 3.604 6.853 31.767 1.00 32.09 B C +ATOM 1116 OD1 ASP B 194 4.044 7.280 32.860 1.00 35.13 B O +ATOM 1117 OD2 ASP B 194 2.836 5.866 31.700 1.00 31.85 B O +ATOM 1118 N GLN B 195 5.725 9.314 28.428 1.00 23.85 B N +ATOM 1119 CA GLN B 195 6.618 9.424 27.279 1.00 23.93 B C +ATOM 1120 C GLN B 195 7.861 10.279 27.562 1.00 25.23 B C +ATOM 1121 O GLN B 195 8.962 9.901 27.176 1.00 27.68 B O +ATOM 1122 CB GLN B 195 5.856 9.928 26.051 1.00 22.53 B C +ATOM 1123 CG GLN B 195 6.688 10.048 24.776 1.00 24.41 B C +ATOM 1124 CD GLN B 195 7.165 8.714 24.201 1.00 24.66 B C +ATOM 1125 OE1 GLN B 195 8.058 8.689 23.355 1.00 23.97 B O +ATOM 1126 NE2 GLN B 195 6.562 7.609 24.641 1.00 24.10 B N +ATOM 1127 N ASP B 196 7.690 11.409 28.249 1.00 26.20 B N +ATOM 1128 CA ASP B 196 8.828 12.249 28.633 1.00 26.60 B C +ATOM 1129 C ASP B 196 9.878 11.434 29.362 1.00 26.03 B C +ATOM 1130 O ASP B 196 11.068 11.519 29.048 1.00 31.05 B O +ATOM 1131 CB ASP B 196 8.401 13.411 29.538 1.00 29.64 B C +ATOM 1132 CG ASP B 196 7.685 14.512 28.789 1.00 28.96 B C +ATOM 1133 OD1 ASP B 196 7.731 14.524 27.542 1.00 27.52 B O +ATOM 1134 OD2 ASP B 196 7.066 15.369 29.451 1.00 30.32 B O +ATOM 1135 N LEU B 197 9.428 10.648 30.336 1.00 24.55 B N +ATOM 1136 CA LEU B 197 10.319 9.821 31.151 1.00 24.99 B C +ATOM 1137 C LEU B 197 11.002 8.735 30.329 1.00 24.46 B C +ATOM 1138 O LEU B 197 12.109 8.301 30.663 1.00 19.72 B O +ATOM 1139 CB LEU B 197 9.553 9.179 32.309 1.00 30.43 B C +ATOM 1140 CG LEU B 197 8.901 10.112 33.336 1.00 31.29 B C +ATOM 1141 CD1 LEU B 197 8.088 9.305 34.333 1.00 33.65 B C +ATOM 1142 CD2 LEU B 197 9.952 10.932 34.055 1.00 30.09 B C +ATOM 1143 N LEU B 198 10.324 8.281 29.273 1.00 21.22 B N +ATOM 1144 CA LEU B 198 10.893 7.293 28.358 1.00 17.52 B C +ATOM 1145 C LEU B 198 12.026 7.893 27.549 1.00 14.35 B C +ATOM 1146 O LEU B 198 13.051 7.248 27.349 1.00 17.27 B O +ATOM 1147 CB LEU B 198 9.830 6.726 27.416 1.00 12.19 B C +ATOM 1148 CG LEU B 198 9.017 5.538 27.932 1.00 13.86 B C +ATOM 1149 CD1 LEU B 198 7.917 5.173 26.929 1.00 8.07 B C +ATOM 1150 CD2 LEU B 198 9.942 4.345 28.215 1.00 6.73 B C +ATOM 1151 N ARG B 199 11.837 9.136 27.110 1.00 11.39 B N +ATOM 1152 CA ARG B 199 12.813 9.839 26.284 1.00 13.82 B C +ATOM 1153 C ARG B 199 14.016 10.334 27.064 1.00 16.05 B C +ATOM 1154 O ARG B 199 15.115 10.431 26.529 1.00 16.77 B O +ATOM 1155 CB ARG B 199 12.154 11.017 25.595 1.00 14.25 B C +ATOM 1156 CG ARG B 199 11.051 10.628 24.657 1.00 9.75 B C +ATOM 1157 CD ARG B 199 11.585 10.077 23.363 1.00 11.27 B C +ATOM 1158 NE ARG B 199 10.485 9.888 22.427 1.00 17.59 B N +ATOM 1159 CZ ARG B 199 10.525 10.206 21.137 1.00 19.69 B C +ATOM 1160 NH1 ARG B 199 11.625 10.730 20.605 1.00 16.53 B N +ATOM 1161 NH2 ARG B 199 9.443 10.029 20.386 1.00 19.46 B N +ATOM 1162 N CYS B 200 13.783 10.684 28.324 1.00 23.88 B N +ATOM 1163 CA CYS B 200 14.815 11.209 29.216 1.00 23.34 B C +ATOM 1164 C CYS B 200 16.066 10.327 29.267 1.00 22.93 B C +ATOM 1165 O CYS B 200 15.983 9.110 29.447 1.00 22.76 B O +ATOM 1166 CB CYS B 200 14.223 11.397 30.620 1.00 23.78 B C +ATOM 1167 SG CYS B 200 15.407 11.856 31.889 1.00 27.79 B S +ATOM 1168 N ARG B 201 17.231 10.946 29.123 1.00 28.91 B N +ATOM 1169 CA ARG B 201 18.481 10.191 29.093 1.00 33.48 B C +ATOM 1170 C ARG B 201 19.327 10.362 30.345 1.00 34.98 B C +ATOM 1171 O ARG B 201 19.668 11.478 30.739 1.00 41.81 B O +ATOM 1172 CB ARG B 201 19.299 10.538 27.841 1.00 31.82 B C +ATOM 1173 CG ARG B 201 20.568 9.707 27.638 1.00 37.78 B C +ATOM 1174 CD ARG B 201 21.815 10.493 28.025 1.00 49.27 B C +ATOM 1175 NE ARG B 201 23.069 9.878 27.576 1.00 55.43 B N +ATOM 1176 CZ ARG B 201 24.244 10.513 27.544 1.00 58.44 B C +ATOM 1177 NH1 ARG B 201 24.332 11.783 27.933 1.00 58.01 B N +ATOM 1178 NH2 ARG B 201 25.335 9.883 27.120 1.00 61.04 B N +ATOM 1179 N VAL B 202 19.641 9.241 30.981 1.00 33.08 B N +ATOM 1180 CA VAL B 202 20.600 9.217 32.074 1.00 30.70 B C +ATOM 1181 C VAL B 202 21.520 8.014 31.861 1.00 27.31 B C +ATOM 1182 O VAL B 202 21.072 6.871 31.806 1.00 30.18 B O +ATOM 1183 CB VAL B 202 19.923 9.186 33.476 1.00 30.47 B C +ATOM 1184 CG1 VAL B 202 20.980 9.077 34.594 1.00 24.77 B C +ATOM 1185 CG2 VAL B 202 19.081 10.439 33.681 1.00 27.23 B C +ATOM 1186 N LEU B 203 22.799 8.308 31.665 1.00 28.10 B N +ATOM 1187 CA LEU B 203 23.826 7.304 31.420 1.00 30.61 B C +ATOM 1188 C LEU B 203 23.914 6.331 32.602 1.00 30.87 B C +ATOM 1189 O LEU B 203 23.835 6.749 33.763 1.00 32.10 B O +ATOM 1190 CB LEU B 203 25.160 8.020 31.172 1.00 32.62 B C +ATOM 1191 CG LEU B 203 26.394 7.277 30.661 1.00 36.88 B C +ATOM 1192 CD1 LEU B 203 27.345 8.276 30.010 1.00 40.17 B C +ATOM 1193 CD2 LEU B 203 27.097 6.504 31.783 1.00 38.08 B C +ATOM 1194 N THR B 204 24.075 5.039 32.303 1.00 28.33 B N +ATOM 1195 CA THR B 204 24.074 4.007 33.340 1.00 28.79 B C +ATOM 1196 C THR B 204 25.469 3.531 33.754 1.00 31.99 B C +ATOM 1197 O THR B 204 26.188 2.906 32.970 1.00 29.80 B O +ATOM 1198 CB THR B 204 23.174 2.782 32.952 1.00 25.10 B C +ATOM 1199 OG1 THR B 204 21.818 3.210 32.783 1.00 25.55 B O +ATOM 1200 CG2 THR B 204 23.190 1.708 34.032 1.00 22.83 B C +ATOM 1201 N SER B 205 25.843 3.854 34.990 1.00 37.74 B N +ATOM 1202 CA SER B 205 27.077 3.357 35.592 1.00 41.87 B C +ATOM 1203 C SER B 205 26.666 2.431 36.734 1.00 46.36 B C +ATOM 1204 O SER B 205 26.110 2.889 37.739 1.00 50.69 B O +ATOM 1205 CB SER B 205 27.918 4.510 36.148 1.00 42.17 B C +ATOM 1206 OG SER B 205 28.195 5.480 35.153 1.00 46.99 B O +ATOM 1207 N GLY B 206 26.903 1.132 36.568 1.00 46.12 B N +ATOM 1208 CA GLY B 206 26.515 0.175 37.593 1.00 42.69 B C +ATOM 1209 C GLY B 206 25.564 -0.886 37.073 1.00 39.74 B C +ATOM 1210 O GLY B 206 25.204 -0.872 35.896 1.00 45.02 B O +ATOM 1211 N ILE B 207 25.164 -1.811 37.941 1.00 35.86 B N +ATOM 1212 CA ILE B 207 24.285 -2.918 37.548 1.00 32.42 B C +ATOM 1213 C ILE B 207 22.934 -2.753 38.257 1.00 33.71 B C +ATOM 1214 O ILE B 207 22.877 -2.738 39.488 1.00 34.57 B O +ATOM 1215 CB ILE B 207 24.905 -4.304 37.916 1.00 26.15 B C +ATOM 1216 CG1 ILE B 207 26.408 -4.327 37.641 1.00 24.60 B C +ATOM 1217 CG2 ILE B 207 24.269 -5.407 37.094 1.00 24.85 B C +ATOM 1218 CD1 ILE B 207 27.132 -5.502 38.254 1.00 15.91 B C +ATOM 1219 N PHE B 208 21.858 -2.618 37.487 1.00 30.01 B N +ATOM 1220 CA PHE B 208 20.542 -2.399 38.074 1.00 30.92 B C +ATOM 1221 C PHE B 208 19.556 -3.517 37.790 1.00 31.27 B C +ATOM 1222 O PHE B 208 19.224 -3.787 36.637 1.00 32.45 B O +ATOM 1223 CB PHE B 208 19.960 -1.063 37.629 1.00 31.93 B C +ATOM 1224 CG PHE B 208 20.783 0.117 38.037 1.00 34.40 B C +ATOM 1225 CD1 PHE B 208 21.886 0.504 37.278 1.00 35.31 B C +ATOM 1226 CD2 PHE B 208 20.459 0.847 39.179 1.00 35.72 B C +ATOM 1227 CE1 PHE B 208 22.657 1.602 37.649 1.00 37.76 B C +ATOM 1228 CE2 PHE B 208 21.225 1.949 39.563 1.00 37.53 B C +ATOM 1229 CZ PHE B 208 22.327 2.329 38.798 1.00 37.46 B C +ATOM 1230 N GLU B 209 19.061 -4.128 38.862 1.00 30.01 B N +ATOM 1231 CA GLU B 209 18.129 -5.242 38.768 1.00 29.42 B C +ATOM 1232 C GLU B 209 16.706 -4.727 38.980 1.00 29.49 B C +ATOM 1233 O GLU B 209 16.469 -3.883 39.848 1.00 32.26 B O +ATOM 1234 CB GLU B 209 18.482 -6.292 39.821 1.00 29.71 B C +ATOM 1235 CG GLU B 209 17.738 -7.611 39.694 1.00 29.51 B C +ATOM 1236 CD GLU B 209 17.578 -8.338 41.027 1.00 31.76 B C +ATOM 1237 OE1 GLU B 209 18.323 -8.050 41.994 1.00 30.34 B O +ATOM 1238 OE2 GLU B 209 16.679 -9.199 41.116 1.00 35.02 B O +ATOM 1239 N THR B 210 15.771 -5.237 38.179 1.00 29.01 B N +ATOM 1240 CA THR B 210 14.358 -4.838 38.234 1.00 26.40 B C +ATOM 1241 C THR B 210 13.473 -6.089 38.314 1.00 19.23 B C +ATOM 1242 O THR B 210 13.520 -6.942 37.430 1.00 21.41 B O +ATOM 1243 CB THR B 210 13.973 -3.984 36.992 1.00 27.94 B C +ATOM 1244 OG1 THR B 210 14.767 -2.786 36.963 1.00 36.02 B O +ATOM 1245 CG2 THR B 210 12.505 -3.601 37.012 1.00 22.88 B C +ATOM 1246 N LYS B 211 12.700 -6.216 39.394 1.00 15.46 B N +ATOM 1247 CA LYS B 211 11.847 -7.389 39.593 1.00 11.37 B C +ATOM 1248 C LYS B 211 10.384 -7.051 39.345 1.00 15.64 B C +ATOM 1249 O LYS B 211 9.897 -5.995 39.751 1.00 10.04 B O +ATOM 1250 CB LYS B 211 12.016 -7.958 40.993 1.00 10.67 B C +ATOM 1251 CG LYS B 211 13.432 -7.879 41.516 1.00 13.51 B C +ATOM 1252 CD LYS B 211 13.558 -8.455 42.919 1.00 15.05 B C +ATOM 1253 CE LYS B 211 14.942 -8.156 43.477 1.00 15.12 B C +ATOM 1254 NZ LYS B 211 15.295 -9.036 44.600 1.00 12.92 B N +ATOM 1255 N PHE B 212 9.697 -7.948 38.645 1.00 25.13 B N +ATOM 1256 CA PHE B 212 8.301 -7.748 38.258 1.00 29.99 B C +ATOM 1257 C PHE B 212 7.636 -9.085 37.960 1.00 34.22 B C +ATOM 1258 O PHE B 212 8.268 -9.979 37.390 1.00 37.28 B O +ATOM 1259 CB PHE B 212 8.197 -6.808 37.031 1.00 29.38 B C +ATOM 1260 CG PHE B 212 8.965 -7.282 35.806 1.00 26.21 B C +ATOM 1261 CD1 PHE B 212 10.354 -7.145 35.732 1.00 24.70 B C +ATOM 1262 CD2 PHE B 212 8.295 -7.842 34.721 1.00 19.85 B C +ATOM 1263 CE1 PHE B 212 11.054 -7.560 34.591 1.00 21.93 B C +ATOM 1264 CE2 PHE B 212 8.984 -8.256 33.590 1.00 16.41 B C +ATOM 1265 CZ PHE B 212 10.366 -8.116 33.522 1.00 17.95 B C +ATOM 1266 N GLN B 213 6.383 -9.244 38.383 1.00 40.09 B N +ATOM 1267 CA GLN B 213 5.662 -10.478 38.081 1.00 46.97 B C +ATOM 1268 C GLN B 213 4.723 -10.275 36.896 1.00 47.43 B C +ATOM 1269 O GLN B 213 4.122 -9.206 36.735 1.00 49.53 B O +ATOM 1270 CB GLN B 213 4.898 -11.013 39.298 1.00 52.18 B C +ATOM 1271 CG GLN B 213 3.575 -10.313 39.569 1.00 63.33 B C +ATOM 1272 CD GLN B 213 2.793 -10.918 40.728 1.00 68.37 B C +ATOM 1273 OE1 GLN B 213 3.001 -12.077 41.105 1.00 70.06 B O +ATOM 1274 NE2 GLN B 213 1.880 -10.130 41.295 1.00 70.24 B N +ATOM 1275 N VAL B 214 4.636 -11.293 36.047 1.00 49.52 B N +ATOM 1276 CA VAL B 214 3.767 -11.257 34.877 1.00 52.16 B C +ATOM 1277 C VAL B 214 3.028 -12.595 34.791 1.00 54.56 B C +ATOM 1278 O VAL B 214 3.664 -13.641 34.656 1.00 53.94 B O +ATOM 1279 CB VAL B 214 4.567 -11.036 33.568 1.00 50.60 B C +ATOM 1280 CG1 VAL B 214 3.642 -10.594 32.471 1.00 51.32 B C +ATOM 1281 CG2 VAL B 214 5.676 -10.015 33.759 1.00 47.85 B C +ATOM 1282 N ASP B 215 1.695 -12.551 34.870 1.00 58.33 B N +ATOM 1283 CA ASP B 215 0.853 -13.757 34.882 1.00 57.65 B C +ATOM 1284 C ASP B 215 1.370 -14.760 35.913 1.00 53.05 B C +ATOM 1285 O ASP B 215 1.583 -15.938 35.615 1.00 46.85 B O +ATOM 1286 CB ASP B 215 0.735 -14.395 33.482 1.00 61.45 B C +ATOM 1287 CG ASP B 215 -0.286 -13.684 32.582 1.00 64.35 B C +ATOM 1288 OD1 ASP B 215 -1.056 -12.827 33.080 1.00 63.19 B O +ATOM 1289 OD2 ASP B 215 -0.327 -13.994 31.366 1.00 64.77 B O +ATOM 1290 N LYS B 216 1.627 -14.239 37.110 1.00 53.18 B N +ATOM 1291 CA LYS B 216 2.124 -15.011 38.247 1.00 57.07 B C +ATOM 1292 C LYS B 216 3.566 -15.532 38.166 1.00 58.91 B C +ATOM 1293 O LYS B 216 4.075 -16.088 39.146 1.00 62.71 B O +ATOM 1294 CB LYS B 216 1.149 -16.132 38.615 1.00 59.54 B C +ATOM 1295 CG LYS B 216 -0.253 -15.640 38.967 1.00 62.53 B C +ATOM 1296 CD LYS B 216 -1.159 -16.778 39.406 1.00 65.96 B C +ATOM 1297 CE LYS B 216 -2.544 -16.256 39.764 1.00 70.12 B C +ATOM 1298 NZ LYS B 216 -3.430 -17.329 40.303 1.00 71.58 B N +ATOM 1299 N VAL B 217 4.230 -15.329 37.025 1.00 54.57 B N +ATOM 1300 CA VAL B 217 5.627 -15.757 36.838 1.00 50.56 B C +ATOM 1301 C VAL B 217 6.577 -14.589 37.150 1.00 47.20 B C +ATOM 1302 O VAL B 217 6.338 -13.467 36.714 1.00 46.40 B O +ATOM 1303 CB VAL B 217 5.887 -16.261 35.380 1.00 50.53 B C +ATOM 1304 CG1 VAL B 217 7.284 -16.842 35.253 1.00 49.54 B C +ATOM 1305 CG2 VAL B 217 4.847 -17.291 34.962 1.00 51.63 B C +ATOM 1306 N ASN B 218 7.654 -14.862 37.885 1.00 45.22 B N +ATOM 1307 CA ASN B 218 8.588 -13.816 38.314 1.00 41.35 B C +ATOM 1308 C ASN B 218 9.823 -13.627 37.431 1.00 36.10 B C +ATOM 1309 O ASN B 218 10.508 -14.592 37.090 1.00 33.04 B O +ATOM 1310 CB ASN B 218 9.021 -14.030 39.769 1.00 44.46 B C +ATOM 1311 CG ASN B 218 7.881 -13.827 40.756 1.00 48.16 B C +ATOM 1312 OD1 ASN B 218 7.371 -12.717 40.920 1.00 46.75 B O +ATOM 1313 ND2 ASN B 218 7.477 -14.908 41.423 1.00 51.63 B N +ATOM 1314 N PHE B 219 10.108 -12.369 37.095 1.00 32.78 B N +ATOM 1315 CA PHE B 219 11.267 -12.009 36.273 1.00 30.81 B C +ATOM 1316 C PHE B 219 12.201 -11.089 37.044 1.00 25.13 B C +ATOM 1317 O PHE B 219 11.750 -10.148 37.710 1.00 18.03 B O +ATOM 1318 CB PHE B 219 10.845 -11.272 34.991 1.00 30.22 B C +ATOM 1319 CG PHE B 219 10.021 -12.095 34.044 1.00 28.82 B C +ATOM 1320 CD1 PHE B 219 8.660 -12.297 34.272 1.00 28.19 B C +ATOM 1321 CD2 PHE B 219 10.602 -12.666 32.918 1.00 28.32 B C +ATOM 1322 CE1 PHE B 219 7.894 -13.054 33.389 1.00 26.11 B C +ATOM 1323 CE2 PHE B 219 9.843 -13.426 32.028 1.00 26.57 B C +ATOM 1324 CZ PHE B 219 8.490 -13.619 32.264 1.00 25.78 B C +ATOM 1325 N HIS B 220 13.498 -11.376 36.959 1.00 22.65 B N +ATOM 1326 CA HIS B 220 14.536 -10.489 37.480 1.00 18.77 B C +ATOM 1327 C HIS B 220 15.364 -10.059 36.280 1.00 13.73 B C +ATOM 1328 O HIS B 220 15.957 -10.886 35.602 1.00 9.13 B O +ATOM 1329 CB HIS B 220 15.418 -11.187 38.514 1.00 19.24 B C +ATOM 1330 CG HIS B 220 14.693 -11.589 39.761 1.00 22.13 B C +ATOM 1331 ND1 HIS B 220 15.333 -12.173 40.831 1.00 25.68 B N +ATOM 1332 CD2 HIS B 220 13.384 -11.516 40.101 1.00 23.18 B C +ATOM 1333 CE1 HIS B 220 14.450 -12.450 41.775 1.00 27.14 B C +ATOM 1334 NE2 HIS B 220 13.260 -12.060 41.358 1.00 25.97 B N +ATOM 1335 N MET B 221 15.379 -8.759 36.027 1.00 9.75 B N +ATOM 1336 CA MET B 221 16.010 -8.200 34.849 1.00 16.06 B C +ATOM 1337 C MET B 221 17.206 -7.317 35.223 1.00 19.91 B C +ATOM 1338 O MET B 221 17.102 -6.442 36.085 1.00 22.40 B O +ATOM 1339 CB MET B 221 14.964 -7.395 34.071 1.00 17.03 B C +ATOM 1340 CG MET B 221 15.427 -6.785 32.760 1.00 19.19 B C +ATOM 1341 SD MET B 221 14.071 -5.933 31.899 1.00 22.30 B S +ATOM 1342 CE MET B 221 13.405 -7.306 30.900 1.00 14.79 B C +ATOM 1343 N PHE B 222 18.334 -7.541 34.556 1.00 15.31 B N +ATOM 1344 CA PHE B 222 19.544 -6.794 34.829 1.00 12.59 B C +ATOM 1345 C PHE B 222 19.882 -5.846 33.700 1.00 17.92 B C +ATOM 1346 O PHE B 222 19.966 -6.248 32.544 1.00 22.15 B O +ATOM 1347 CB PHE B 222 20.709 -7.741 35.081 1.00 15.48 B C +ATOM 1348 CG PHE B 222 20.592 -8.517 36.363 1.00 17.53 B C +ATOM 1349 CD1 PHE B 222 21.016 -7.960 37.571 1.00 19.99 B C +ATOM 1350 CD2 PHE B 222 20.078 -9.810 36.365 1.00 13.74 B C +ATOM 1351 CE1 PHE B 222 20.938 -8.678 38.757 1.00 18.12 B C +ATOM 1352 CE2 PHE B 222 19.993 -10.535 37.543 1.00 14.95 B C +ATOM 1353 CZ PHE B 222 20.426 -9.968 38.746 1.00 19.07 B C +ATOM 1354 N ASP B 223 20.034 -4.575 34.048 1.00 25.82 B N +ATOM 1355 CA ASP B 223 20.448 -3.537 33.111 1.00 28.47 B C +ATOM 1356 C ASP B 223 21.879 -3.158 33.468 1.00 30.03 B C +ATOM 1357 O ASP B 223 22.212 -2.984 34.643 1.00 31.30 B O +ATOM 1358 CB ASP B 223 19.525 -2.319 33.220 1.00 28.30 B C +ATOM 1359 CG ASP B 223 20.004 -1.133 32.395 1.00 31.40 B C +ATOM 1360 OD1 ASP B 223 20.516 -1.330 31.265 1.00 30.30 B O +ATOM 1361 OD2 ASP B 223 19.859 0.010 32.886 1.00 29.79 B O +ATOM 1362 N VAL B 224 22.729 -3.063 32.457 1.00 31.22 B N +ATOM 1363 CA VAL B 224 24.140 -2.756 32.665 1.00 30.46 B C +ATOM 1364 C VAL B 224 24.499 -1.430 31.989 1.00 33.67 B C +ATOM 1365 O VAL B 224 23.651 -0.789 31.355 1.00 39.60 B O +ATOM 1366 CB VAL B 224 25.028 -3.871 32.078 1.00 29.11 B C +ATOM 1367 CG1 VAL B 224 24.747 -5.195 32.759 1.00 29.07 B C +ATOM 1368 CG2 VAL B 224 24.783 -4.006 30.578 1.00 25.91 B C +ATOM 1369 N GLY B 225 25.746 -1.003 32.165 1.00 32.72 B N +ATOM 1370 CA GLY B 225 26.252 0.146 31.435 1.00 28.64 B C +ATOM 1371 C GLY B 225 26.784 -0.331 30.090 1.00 30.03 B C +ATOM 1372 O GLY B 225 27.530 -1.311 30.018 1.00 31.40 B O +ATOM 1373 N GLY B 226 26.408 0.361 29.020 1.00 29.17 B N +ATOM 1374 CA GLY B 226 26.762 -0.091 27.688 1.00 30.74 B C +ATOM 1375 C GLY B 226 28.145 0.275 27.180 1.00 30.83 B C +ATOM 1376 O GLY B 226 28.731 -0.472 26.399 1.00 27.34 B O +ATOM 1377 N GLN B 227 28.657 1.433 27.589 1.00 34.16 B N +ATOM 1378 CA GLN B 227 29.977 1.876 27.134 1.00 33.64 B C +ATOM 1379 C GLN B 227 31.111 0.998 27.663 1.00 30.66 B C +ATOM 1380 O GLN B 227 30.922 0.217 28.596 1.00 32.51 B O +ATOM 1381 CB GLN B 227 30.198 3.345 27.473 1.00 32.38 B C +ATOM 1382 CG GLN B 227 29.206 4.261 26.786 1.00 34.91 B C +ATOM 1383 CD GLN B 227 29.340 5.703 27.216 1.00 36.47 B C +ATOM 1384 OE1 GLN B 227 29.624 5.999 28.378 1.00 37.59 B O +ATOM 1385 NE2 GLN B 227 29.127 6.614 26.282 1.00 41.33 B N +ATOM 1386 N ARG B 228 32.282 1.137 27.058 1.00 30.41 B N +ATOM 1387 CA ARG B 228 33.416 0.252 27.321 1.00 37.24 B C +ATOM 1388 C ARG B 228 33.872 0.121 28.778 1.00 41.64 B C +ATOM 1389 O ARG B 228 34.181 -0.985 29.237 1.00 43.31 B O +ATOM 1390 CB ARG B 228 34.589 0.612 26.406 1.00 39.04 B C +ATOM 1391 CG ARG B 228 34.318 0.360 24.921 1.00 40.97 B C +ATOM 1392 CD ARG B 228 35.459 0.864 24.047 1.00 44.89 B C +ATOM 1393 NE ARG B 228 35.259 0.579 22.626 1.00 48.05 B N +ATOM 1394 CZ ARG B 228 36.069 0.999 21.656 1.00 48.60 B C +ATOM 1395 NH1 ARG B 228 37.141 1.728 21.953 1.00 49.33 B N +ATOM 1396 NH2 ARG B 228 35.812 0.687 20.389 1.00 47.91 B N +ATOM 1397 N ASP B 229 33.896 1.245 29.496 1.00 44.17 B N +ATOM 1398 CA ASP B 229 34.295 1.293 30.907 1.00 42.71 B C +ATOM 1399 C ASP B 229 33.436 0.334 31.720 1.00 45.87 B C +ATOM 1400 O ASP B 229 33.883 -0.241 32.718 1.00 46.36 B O +ATOM 1401 CB ASP B 229 34.064 2.695 31.469 1.00 44.12 B C +ATOM 1402 CG ASP B 229 34.540 3.784 30.542 1.00 45.12 B C +ATOM 1403 OD1 ASP B 229 33.922 3.977 29.468 1.00 42.98 B O +ATOM 1404 OD2 ASP B 229 35.528 4.458 30.903 1.00 46.98 B O +ATOM 1405 N GLU B 230 32.192 0.182 31.278 1.00 46.90 B N +ATOM 1406 CA GLU B 230 31.192 -0.595 31.986 1.00 46.28 B C +ATOM 1407 C GLU B 230 31.188 -2.104 31.712 1.00 40.72 B C +ATOM 1408 O GLU B 230 30.833 -2.887 32.591 1.00 39.21 B O +ATOM 1409 CB GLU B 230 29.817 0.017 31.737 1.00 50.50 B C +ATOM 1410 CG GLU B 230 29.721 1.485 32.142 1.00 57.64 B C +ATOM 1411 CD GLU B 230 30.036 1.713 33.619 1.00 64.32 B C +ATOM 1412 OE1 GLU B 230 29.339 1.132 34.491 1.00 67.54 B O +ATOM 1413 OE2 GLU B 230 30.985 2.475 33.909 1.00 66.04 B O +ATOM 1414 N ARG B 231 31.650 -2.505 30.531 1.00 35.45 B N +ATOM 1415 CA ARG B 231 31.612 -3.904 30.099 1.00 33.48 B C +ATOM 1416 C ARG B 231 32.365 -4.931 30.950 1.00 38.18 B C +ATOM 1417 O ARG B 231 32.199 -6.142 30.768 1.00 35.29 B O +ATOM 1418 CB ARG B 231 32.043 -4.006 28.640 1.00 33.87 B C +ATOM 1419 CG ARG B 231 31.180 -3.162 27.747 1.00 31.87 B C +ATOM 1420 CD ARG B 231 31.511 -3.282 26.279 1.00 25.07 B C +ATOM 1421 NE ARG B 231 30.820 -2.216 25.558 1.00 20.67 B N +ATOM 1422 CZ ARG B 231 31.155 -1.776 24.351 1.00 18.38 B C +ATOM 1423 NH1 ARG B 231 32.175 -2.327 23.700 1.00 17.78 B N +ATOM 1424 NH2 ARG B 231 30.537 -0.716 23.844 1.00 12.60 B N +ATOM 1425 N ARG B 232 33.184 -4.447 31.878 1.00 42.01 B N +ATOM 1426 CA ARG B 232 33.959 -5.318 32.761 1.00 49.74 B C +ATOM 1427 C ARG B 232 33.040 -5.962 33.803 1.00 51.22 B C +ATOM 1428 O ARG B 232 33.151 -7.157 34.121 1.00 49.67 B O +ATOM 1429 CB ARG B 232 35.047 -4.501 33.460 1.00 54.21 B C +ATOM 1430 CG ARG B 232 35.891 -3.674 32.505 1.00 61.76 B C +ATOM 1431 CD ARG B 232 36.929 -2.844 33.241 1.00 68.55 B C +ATOM 1432 NE ARG B 232 37.819 -2.154 32.308 1.00 75.25 B N +ATOM 1433 CZ ARG B 232 38.976 -1.593 32.649 1.00 79.41 B C +ATOM 1434 NH1 ARG B 232 39.389 -1.637 33.911 1.00 82.41 B N +ATOM 1435 NH2 ARG B 232 39.718 -0.981 31.731 1.00 80.31 B N +ATOM 1436 N LYS B 233 32.104 -5.148 34.287 1.00 49.55 B N +ATOM 1437 CA LYS B 233 31.143 -5.534 35.317 1.00 44.81 B C +ATOM 1438 C LYS B 233 30.081 -6.527 34.827 1.00 41.79 B C +ATOM 1439 O LYS B 233 29.309 -7.044 35.632 1.00 42.60 B O +ATOM 1440 CB LYS B 233 30.459 -4.279 35.874 1.00 43.31 B C +ATOM 1441 CG LYS B 233 31.423 -3.202 36.336 1.00 46.28 B C +ATOM 1442 CD LYS B 233 30.707 -1.896 36.673 1.00 48.20 B C +ATOM 1443 CE LYS B 233 31.702 -0.832 37.152 1.00 48.62 B C +ATOM 1444 NZ LYS B 233 31.065 0.478 37.484 1.00 48.37 B N +ATOM 1445 N TRP B 234 30.046 -6.791 33.520 1.00 35.79 B N +ATOM 1446 CA TRP B 234 29.026 -7.660 32.934 1.00 32.00 B C +ATOM 1447 C TRP B 234 29.126 -9.095 33.431 1.00 33.85 B C +ATOM 1448 O TRP B 234 28.112 -9.758 33.681 1.00 28.72 B O +ATOM 1449 CB TRP B 234 29.103 -7.640 31.404 1.00 30.37 B C +ATOM 1450 CG TRP B 234 28.590 -6.389 30.775 1.00 26.18 B C +ATOM 1451 CD1 TRP B 234 28.227 -5.245 31.414 1.00 28.79 B C +ATOM 1452 CD2 TRP B 234 28.386 -6.150 29.374 1.00 26.10 B C +ATOM 1453 NE1 TRP B 234 27.810 -4.301 30.502 1.00 29.37 B N +ATOM 1454 CE2 TRP B 234 27.895 -4.831 29.244 1.00 26.43 B C +ATOM 1455 CE3 TRP B 234 28.565 -6.922 28.220 1.00 24.08 B C +ATOM 1456 CZ2 TRP B 234 27.587 -4.267 28.004 1.00 22.55 B C +ATOM 1457 CZ3 TRP B 234 28.257 -6.358 26.991 1.00 20.43 B C +ATOM 1458 CH2 TRP B 234 27.772 -5.046 26.895 1.00 20.92 B C +ATOM 1459 N ILE B 235 30.360 -9.563 33.575 1.00 33.70 B N +ATOM 1460 CA ILE B 235 30.632 -10.930 33.990 1.00 34.89 B C +ATOM 1461 C ILE B 235 30.044 -11.243 35.377 1.00 36.65 B C +ATOM 1462 O ILE B 235 29.802 -12.406 35.707 1.00 39.88 B O +ATOM 1463 CB ILE B 235 32.150 -11.210 33.919 1.00 40.91 B C +ATOM 1464 CG1 ILE B 235 32.443 -12.705 34.062 1.00 43.77 B C +ATOM 1465 CG2 ILE B 235 32.919 -10.337 34.927 1.00 37.60 B C +ATOM 1466 CD1 ILE B 235 33.876 -13.083 33.710 1.00 43.96 B C +ATOM 1467 N GLN B 236 29.759 -10.193 36.149 1.00 33.82 B N +ATOM 1468 CA GLN B 236 29.135 -10.304 37.469 1.00 34.49 B C +ATOM 1469 C GLN B 236 27.661 -10.723 37.372 1.00 34.64 B C +ATOM 1470 O GLN B 236 27.007 -10.947 38.393 1.00 31.40 B O +ATOM 1471 CB GLN B 236 29.227 -8.965 38.223 1.00 34.45 B C +ATOM 1472 CG GLN B 236 30.643 -8.491 38.556 1.00 35.65 B C +ATOM 1473 CD GLN B 236 30.680 -7.075 39.149 1.00 37.06 B C +ATOM 1474 OE1 GLN B 236 29.860 -6.720 39.995 1.00 35.65 B O +ATOM 1475 NE2 GLN B 236 31.647 -6.269 38.710 1.00 36.97 B N +ATOM 1476 N CYS B 237 27.144 -10.791 36.145 1.00 38.22 B N +ATOM 1477 CA CYS B 237 25.739 -11.112 35.886 1.00 37.90 B C +ATOM 1478 C CYS B 237 25.515 -12.432 35.161 1.00 37.29 B C +ATOM 1479 O CYS B 237 24.373 -12.819 34.940 1.00 40.61 B O +ATOM 1480 CB CYS B 237 25.072 -10.007 35.059 1.00 37.46 B C +ATOM 1481 SG CYS B 237 24.557 -8.542 35.966 1.00 40.49 B S +ATOM 1482 N PHE B 238 26.589 -13.117 34.782 1.00 35.59 B N +ATOM 1483 CA PHE B 238 26.452 -14.308 33.948 1.00 34.89 B C +ATOM 1484 C PHE B 238 25.880 -15.543 34.655 1.00 37.68 B C +ATOM 1485 O PHE B 238 25.498 -16.519 34.001 1.00 43.87 B O +ATOM 1486 CB PHE B 238 27.776 -14.641 33.249 1.00 32.36 B C +ATOM 1487 CG PHE B 238 28.250 -13.577 32.283 1.00 32.41 B C +ATOM 1488 CD1 PHE B 238 27.471 -12.452 32.006 1.00 32.73 B C +ATOM 1489 CD2 PHE B 238 29.482 -13.701 31.651 1.00 29.20 B C +ATOM 1490 CE1 PHE B 238 27.914 -11.468 31.114 1.00 30.57 B C +ATOM 1491 CE2 PHE B 238 29.932 -12.729 30.763 1.00 29.47 B C +ATOM 1492 CZ PHE B 238 29.146 -11.608 30.493 1.00 29.85 B C +ATOM 1493 N ASN B 239 25.793 -15.496 35.980 1.00 33.23 B N +ATOM 1494 CA ASN B 239 25.286 -16.633 36.734 1.00 36.22 B C +ATOM 1495 C ASN B 239 23.803 -16.925 36.497 1.00 34.80 B C +ATOM 1496 O ASN B 239 22.968 -16.022 36.574 1.00 39.07 B O +ATOM 1497 CB ASN B 239 25.535 -16.446 38.228 1.00 41.00 B C +ATOM 1498 CG ASN B 239 25.414 -17.747 38.997 1.00 46.10 B C +ATOM 1499 OD1 ASN B 239 26.150 -18.707 38.733 1.00 46.09 B O +ATOM 1500 ND2 ASN B 239 24.478 -17.795 39.942 1.00 45.82 B N +ATOM 1501 N ASP B 240 23.493 -18.192 36.226 1.00 32.53 B N +ATOM 1502 CA ASP B 240 22.120 -18.663 36.035 1.00 29.59 B C +ATOM 1503 C ASP B 240 21.258 -17.758 35.171 1.00 25.27 B C +ATOM 1504 O ASP B 240 20.134 -17.435 35.549 1.00 23.22 B O +ATOM 1505 CB ASP B 240 21.419 -18.854 37.383 1.00 35.12 B C +ATOM 1506 CG ASP B 240 21.913 -20.063 38.141 1.00 38.69 B C +ATOM 1507 OD1 ASP B 240 23.069 -20.038 38.598 1.00 43.28 B O +ATOM 1508 OD2 ASP B 240 21.133 -21.026 38.311 1.00 39.19 B O +ATOM 1509 N VAL B 241 21.779 -17.321 34.032 1.00 23.50 B N +ATOM 1510 CA VAL B 241 21.010 -16.425 33.175 1.00 22.93 B C +ATOM 1511 C VAL B 241 20.127 -17.213 32.200 1.00 20.95 B C +ATOM 1512 O VAL B 241 20.599 -18.107 31.504 1.00 19.42 B O +ATOM 1513 CB VAL B 241 21.912 -15.361 32.480 1.00 23.58 B C +ATOM 1514 CG1 VAL B 241 23.085 -16.018 31.777 1.00 34.44 B C +ATOM 1515 CG2 VAL B 241 21.112 -14.496 31.518 1.00 20.75 B C +ATOM 1516 N THR B 242 18.828 -16.918 32.221 1.00 19.04 B N +ATOM 1517 CA THR B 242 17.844 -17.621 31.396 1.00 18.88 B C +ATOM 1518 C THR B 242 17.951 -17.208 29.921 1.00 21.37 B C +ATOM 1519 O THR B 242 18.065 -18.059 29.023 1.00 17.87 B O +ATOM 1520 CB THR B 242 16.412 -17.363 31.923 1.00 19.77 B C +ATOM 1521 OG1 THR B 242 16.353 -17.685 33.321 1.00 24.80 B O +ATOM 1522 CG2 THR B 242 15.382 -18.194 31.172 1.00 15.17 B C +ATOM 1523 N ALA B 243 17.937 -15.896 29.687 1.00 15.99 B N +ATOM 1524 CA ALA B 243 18.082 -15.355 28.345 1.00 18.01 B C +ATOM 1525 C ALA B 243 18.785 -14.011 28.380 1.00 18.65 B C +ATOM 1526 O ALA B 243 18.615 -13.240 29.332 1.00 14.05 B O +ATOM 1527 CB ALA B 243 16.712 -15.216 27.664 1.00 15.41 B C +ATOM 1528 N ILE B 244 19.607 -13.763 27.360 1.00 16.53 B N +ATOM 1529 CA ILE B 244 20.200 -12.448 27.137 1.00 16.65 B C +ATOM 1530 C ILE B 244 19.319 -11.688 26.156 1.00 14.21 B C +ATOM 1531 O ILE B 244 18.882 -12.244 25.149 1.00 14.04 B O +ATOM 1532 CB ILE B 244 21.639 -12.558 26.552 1.00 16.61 B C +ATOM 1533 CG1 ILE B 244 22.640 -12.821 27.664 1.00 17.26 B C +ATOM 1534 CG2 ILE B 244 22.058 -11.299 25.781 1.00 7.78 B C +ATOM 1535 CD1 ILE B 244 23.990 -13.154 27.140 1.00 21.28 B C +ATOM 1536 N ILE B 245 19.037 -10.431 26.478 1.00 10.49 B N +ATOM 1537 CA ILE B 245 18.334 -9.535 25.567 1.00 13.03 B C +ATOM 1538 C ILE B 245 19.345 -8.516 25.052 1.00 13.90 B C +ATOM 1539 O ILE B 245 19.742 -7.596 25.779 1.00 12.52 B O +ATOM 1540 CB ILE B 245 17.157 -8.787 26.263 1.00 12.13 B C +ATOM 1541 CG1 ILE B 245 16.077 -9.770 26.723 1.00 4.97 B C +ATOM 1542 CG2 ILE B 245 16.559 -7.743 25.328 1.00 7.49 B C +ATOM 1543 CD1 ILE B 245 14.953 -9.127 27.477 1.00 4.22 B C +ATOM 1544 N PHE B 246 19.774 -8.696 23.809 1.00 10.18 B N +ATOM 1545 CA PHE B 246 20.743 -7.796 23.202 1.00 5.53 B C +ATOM 1546 C PHE B 246 20.032 -6.702 22.393 1.00 6.23 B C +ATOM 1547 O PHE B 246 19.252 -6.996 21.485 1.00 6.50 B O +ATOM 1548 CB PHE B 246 21.716 -8.597 22.326 1.00 10.05 B C +ATOM 1549 CG PHE B 246 22.957 -7.836 21.928 1.00 8.91 B C +ATOM 1550 CD1 PHE B 246 22.975 -7.051 20.768 1.00 9.38 B C +ATOM 1551 CD2 PHE B 246 24.110 -7.907 22.706 1.00 4.31 B C +ATOM 1552 CE1 PHE B 246 24.126 -6.348 20.389 1.00 5.42 B C +ATOM 1553 CE2 PHE B 246 25.258 -7.209 22.335 1.00 7.40 B C +ATOM 1554 CZ PHE B 246 25.262 -6.428 21.171 1.00 2.00 B C +ATOM 1555 N VAL B 247 20.309 -5.441 22.720 1.00 8.08 B N +ATOM 1556 CA VAL B 247 19.638 -4.311 22.064 1.00 10.98 B C +ATOM 1557 C VAL B 247 20.569 -3.587 21.080 1.00 12.18 B C +ATOM 1558 O VAL B 247 21.763 -3.423 21.347 1.00 12.28 B O +ATOM 1559 CB VAL B 247 19.017 -3.297 23.103 1.00 10.11 B C +ATOM 1560 CG1 VAL B 247 18.127 -2.280 22.398 1.00 2.29 B C +ATOM 1561 CG2 VAL B 247 18.213 -4.024 24.185 1.00 3.28 B C +ATOM 1562 N VAL B 248 20.004 -3.156 19.950 1.00 9.26 B N +ATOM 1563 CA VAL B 248 20.759 -2.515 18.878 1.00 8.89 B C +ATOM 1564 C VAL B 248 20.077 -1.202 18.494 1.00 15.54 B C +ATOM 1565 O VAL B 248 18.875 -1.170 18.264 1.00 18.92 B O +ATOM 1566 CB VAL B 248 20.807 -3.415 17.615 1.00 8.47 B C +ATOM 1567 CG1 VAL B 248 21.724 -2.818 16.516 1.00 2.00 B C +ATOM 1568 CG2 VAL B 248 21.229 -4.826 17.978 1.00 10.21 B C +ATOM 1569 N ALA B 249 20.848 -0.121 18.440 1.00 20.76 B N +ATOM 1570 CA ALA B 249 20.348 1.167 17.956 1.00 22.45 B C +ATOM 1571 C ALA B 249 20.519 1.190 16.430 1.00 24.71 B C +ATOM 1572 O ALA B 249 21.518 1.700 15.919 1.00 27.37 B O +ATOM 1573 CB ALA B 249 21.126 2.314 18.606 1.00 19.85 B C +ATOM 1574 N SER B 250 19.550 0.617 15.719 1.00 26.00 B N +ATOM 1575 CA SER B 250 19.647 0.407 14.269 1.00 29.97 B C +ATOM 1576 C SER B 250 19.865 1.657 13.424 1.00 26.20 B C +ATOM 1577 O SER B 250 20.502 1.599 12.380 1.00 24.93 B O +ATOM 1578 CB SER B 250 18.419 -0.350 13.752 1.00 32.97 B C +ATOM 1579 OG SER B 250 18.141 -1.473 14.571 1.00 35.27 B O +ATOM 1580 N SER B 251 19.322 2.782 13.868 1.00 25.83 B N +ATOM 1581 CA SER B 251 19.412 4.020 13.106 1.00 24.63 B C +ATOM 1582 C SER B 251 20.813 4.640 13.099 1.00 23.39 B C +ATOM 1583 O SER B 251 21.090 5.569 12.342 1.00 20.84 B O +ATOM 1584 CB SER B 251 18.377 5.016 13.626 1.00 27.46 B C +ATOM 1585 OG SER B 251 18.465 5.151 15.037 1.00 31.10 B O +ATOM 1586 N SER B 252 21.708 4.091 13.911 1.00 22.94 B N +ATOM 1587 CA SER B 252 23.037 4.659 14.088 1.00 25.84 B C +ATOM 1588 C SER B 252 24.112 4.123 13.150 1.00 25.27 B C +ATOM 1589 O SER B 252 25.276 3.993 13.535 1.00 30.32 B O +ATOM 1590 CB SER B 252 23.474 4.521 15.548 1.00 29.73 B C +ATOM 1591 OG SER B 252 22.659 5.316 16.402 1.00 32.88 B O +ATOM 1592 N TYR B 253 23.732 3.851 11.908 1.00 22.67 B N +ATOM 1593 CA TYR B 253 24.673 3.322 10.919 1.00 23.74 B C +ATOM 1594 C TYR B 253 25.592 4.402 10.350 1.00 25.39 B C +ATOM 1595 O TYR B 253 26.602 4.100 9.718 1.00 28.93 B O +ATOM 1596 CB TYR B 253 23.929 2.613 9.785 1.00 18.16 B C +ATOM 1597 CG TYR B 253 23.035 3.519 8.968 1.00 22.82 B C +ATOM 1598 CD1 TYR B 253 23.576 4.494 8.125 1.00 24.74 B C +ATOM 1599 CD2 TYR B 253 21.649 3.405 9.032 1.00 23.24 B C +ATOM 1600 CE1 TYR B 253 22.762 5.330 7.371 1.00 23.39 B C +ATOM 1601 CE2 TYR B 253 20.823 4.242 8.274 1.00 24.86 B C +ATOM 1602 CZ TYR B 253 21.391 5.200 7.447 1.00 22.99 B C +ATOM 1603 OH TYR B 253 20.595 6.020 6.685 1.00 21.79 B O +ATOM 1604 N ASN B 254 25.203 5.659 10.528 1.00 27.45 B N +ATOM 1605 CA ASN B 254 25.975 6.783 10.011 1.00 26.23 B C +ATOM 1606 C ASN B 254 26.612 7.630 11.112 1.00 23.78 B C +ATOM 1607 O ASN B 254 27.001 8.773 10.870 1.00 18.93 B O +ATOM 1608 CB ASN B 254 25.103 7.652 9.106 1.00 23.81 B C +ATOM 1609 CG ASN B 254 23.918 8.246 9.826 1.00 22.29 B C +ATOM 1610 OD1 ASN B 254 23.652 7.939 10.991 1.00 20.11 B O +ATOM 1611 ND2 ASN B 254 23.194 9.111 9.131 1.00 19.84 B N +ATOM 1612 N MET B 255 26.746 7.039 12.300 1.00 24.34 B N +ATOM 1613 CA MET B 255 27.270 7.714 13.484 1.00 21.96 B C +ATOM 1614 C MET B 255 28.504 6.989 14.025 1.00 26.63 B C +ATOM 1615 O MET B 255 28.885 5.930 13.522 1.00 29.90 B O +ATOM 1616 CB MET B 255 26.189 7.783 14.562 1.00 20.03 B C +ATOM 1617 CG MET B 255 24.912 8.478 14.106 1.00 26.76 B C +ATOM 1618 SD MET B 255 23.521 8.291 15.261 1.00 38.17 B S +ATOM 1619 CE MET B 255 24.152 9.154 16.716 1.00 34.59 B C +ATOM 1620 N VAL B 256 29.127 7.567 15.050 1.00 32.02 B N +ATOM 1621 CA VAL B 256 30.333 6.997 15.660 1.00 33.85 B C +ATOM 1622 C VAL B 256 30.229 6.989 17.186 1.00 32.32 B C +ATOM 1623 O VAL B 256 29.532 7.818 17.767 1.00 28.00 B O +ATOM 1624 CB VAL B 256 31.618 7.745 15.215 1.00 33.74 B C +ATOM 1625 CG1 VAL B 256 31.918 7.455 13.749 1.00 30.73 B C +ATOM 1626 CG2 VAL B 256 31.478 9.256 15.450 1.00 34.01 B C +ATOM 1627 N ILE B 257 30.895 6.035 17.830 1.00 33.16 B N +ATOM 1628 CA ILE B 257 30.791 5.892 19.281 1.00 35.06 B C +ATOM 1629 C ILE B 257 31.470 7.045 20.028 1.00 40.76 B C +ATOM 1630 O ILE B 257 32.412 7.660 19.520 1.00 43.38 B O +ATOM 1631 CB ILE B 257 31.311 4.512 19.782 1.00 29.58 B C +ATOM 1632 CG1 ILE B 257 32.809 4.358 19.504 1.00 27.69 B C +ATOM 1633 CG2 ILE B 257 30.519 3.375 19.132 1.00 22.58 B C +ATOM 1634 CD1 ILE B 257 33.464 3.217 20.252 1.00 24.28 B C +ATOM 1635 N ARG B 258 30.975 7.347 21.226 1.00 45.25 B N +ATOM 1636 CA ARG B 258 31.506 8.461 22.010 1.00 46.71 B C +ATOM 1637 C ARG B 258 32.949 8.214 22.439 1.00 47.19 B C +ATOM 1638 O ARG B 258 33.773 9.122 22.393 1.00 50.22 B O +ATOM 1639 CB ARG B 258 30.620 8.758 23.231 1.00 45.04 B C +ATOM 1640 CG ARG B 258 29.241 9.321 22.891 1.00 43.57 B C +ATOM 1641 CD ARG B 258 28.458 9.728 24.143 1.00 43.15 B C +ATOM 1642 NE ARG B 258 27.131 10.240 23.801 1.00 44.15 B N +ATOM 1643 CZ ARG B 258 26.799 11.530 23.761 1.00 44.77 B C +ATOM 1644 NH1 ARG B 258 27.690 12.470 24.047 1.00 43.45 B N +ATOM 1645 NH2 ARG B 258 25.566 11.886 23.422 1.00 46.37 B N +ATOM 1646 N GLU B 259 33.250 6.968 22.796 1.00 46.51 B N +ATOM 1647 CA GLU B 259 34.561 6.574 23.309 1.00 44.75 B C +ATOM 1648 C GLU B 259 35.776 7.107 22.539 1.00 44.59 B C +ATOM 1649 O GLU B 259 36.652 7.741 23.137 1.00 40.60 B O +ATOM 1650 CB GLU B 259 34.644 5.048 23.479 1.00 44.65 B C +ATOM 1651 CG GLU B 259 33.797 4.483 24.637 1.00 46.91 B C +ATOM 1652 CD GLU B 259 32.402 3.995 24.226 1.00 46.54 B C +ATOM 1653 OE1 GLU B 259 31.517 4.832 23.928 1.00 47.53 B O +ATOM 1654 OE2 GLU B 259 32.181 2.766 24.233 1.00 44.26 B O +ATOM 1655 N ASP B 260 35.819 6.868 21.227 1.00 43.14 B N +ATOM 1656 CA ASP B 260 36.944 7.319 20.402 1.00 42.41 B C +ATOM 1657 C ASP B 260 36.589 8.196 19.201 1.00 43.34 B C +ATOM 1658 O ASP B 260 37.480 8.666 18.487 1.00 46.82 B O +ATOM 1659 CB ASP B 260 37.824 6.143 19.954 1.00 40.66 B C +ATOM 1660 CG ASP B 260 37.073 5.127 19.110 1.00 41.13 B C +ATOM 1661 OD1 ASP B 260 36.253 5.512 18.247 1.00 38.22 B O +ATOM 1662 OD2 ASP B 260 37.316 3.919 19.306 1.00 44.60 B O +ATOM 1663 N ASN B 261 35.296 8.378 18.952 1.00 41.61 B N +ATOM 1664 CA ASN B 261 34.840 9.226 17.853 1.00 43.10 B C +ATOM 1665 C ASN B 261 35.328 8.809 16.463 1.00 42.07 B C +ATOM 1666 O ASN B 261 35.406 9.640 15.556 1.00 41.79 B O +ATOM 1667 CB ASN B 261 35.211 10.692 18.119 1.00 46.40 B C +ATOM 1668 CG ASN B 261 34.103 11.457 18.822 1.00 50.61 B C +ATOM 1669 OD1 ASN B 261 33.350 12.200 18.186 1.00 54.61 B O +ATOM 1670 ND2 ASN B 261 33.998 11.285 20.137 1.00 47.69 B N +ATOM 1671 N GLN B 262 35.636 7.527 16.289 1.00 40.70 B N +ATOM 1672 CA GLN B 262 36.149 7.022 15.011 1.00 44.84 B C +ATOM 1673 C GLN B 262 35.419 5.757 14.576 1.00 43.43 B C +ATOM 1674 O GLN B 262 35.153 5.554 13.382 1.00 39.46 B O +ATOM 1675 CB GLN B 262 37.651 6.722 15.106 1.00 49.41 B C +ATOM 1676 CG GLN B 262 38.541 7.949 15.271 1.00 53.63 B C +ATOM 1677 CD GLN B 262 39.862 7.629 15.955 1.00 56.22 B C +ATOM 1678 OE1 GLN B 262 40.267 6.467 16.046 1.00 57.42 B O +ATOM 1679 NE2 GLN B 262 40.533 8.663 16.452 1.00 57.68 B N +ATOM 1680 N THR B 263 35.121 4.903 15.554 1.00 39.91 B N +ATOM 1681 CA THR B 263 34.467 3.626 15.309 1.00 37.03 B C +ATOM 1682 C THR B 263 32.985 3.805 15.001 1.00 35.78 B C +ATOM 1683 O THR B 263 32.251 4.436 15.772 1.00 33.09 B O +ATOM 1684 CB THR B 263 34.611 2.684 16.515 1.00 38.69 B C +ATOM 1685 OG1 THR B 263 35.980 2.650 16.944 1.00 39.03 B O +ATOM 1686 CG2 THR B 263 34.164 1.272 16.144 1.00 38.75 B C +ATOM 1687 N ASN B 264 32.565 3.260 13.860 1.00 30.40 B N +ATOM 1688 CA ASN B 264 31.165 3.304 13.454 1.00 29.76 B C +ATOM 1689 C ASN B 264 30.306 2.620 14.517 1.00 24.94 B C +ATOM 1690 O ASN B 264 30.701 1.600 15.084 1.00 24.43 B O +ATOM 1691 CB ASN B 264 30.981 2.618 12.099 1.00 29.76 B C +ATOM 1692 CG ASN B 264 29.560 2.685 11.602 1.00 30.70 B C +ATOM 1693 OD1 ASN B 264 28.678 2.011 12.126 1.00 38.70 B O +ATOM 1694 ND2 ASN B 264 29.327 3.498 10.583 1.00 29.07 B N +ATOM 1695 N ARG B 265 29.148 3.197 14.803 1.00 21.14 B N +ATOM 1696 CA ARG B 265 28.299 2.664 15.856 1.00 23.44 B C +ATOM 1697 C ARG B 265 27.728 1.288 15.529 1.00 20.73 B C +ATOM 1698 O ARG B 265 27.897 0.349 16.309 1.00 20.91 B O +ATOM 1699 CB ARG B 265 27.198 3.654 16.249 1.00 19.29 B C +ATOM 1700 CG ARG B 265 27.706 4.860 17.018 1.00 14.85 B C +ATOM 1701 CD ARG B 265 26.565 5.571 17.716 1.00 20.76 B C +ATOM 1702 NE ARG B 265 26.956 6.839 18.335 1.00 21.44 B N +ATOM 1703 CZ ARG B 265 26.890 7.095 19.641 1.00 20.82 B C +ATOM 1704 NH1 ARG B 265 26.459 6.173 20.491 1.00 25.23 B N +ATOM 1705 NH2 ARG B 265 27.222 8.288 20.098 1.00 18.54 B N +ATOM 1706 N LEU B 266 27.094 1.153 14.367 1.00 20.66 B N +ATOM 1707 CA LEU B 266 26.511 -0.126 13.985 1.00 18.92 B C +ATOM 1708 C LEU B 266 27.589 -1.207 13.973 1.00 21.51 B C +ATOM 1709 O LEU B 266 27.359 -2.340 14.401 1.00 26.37 B O +ATOM 1710 CB LEU B 266 25.783 -0.032 12.643 1.00 12.89 B C +ATOM 1711 CG LEU B 266 25.006 -1.303 12.258 1.00 13.19 B C +ATOM 1712 CD1 LEU B 266 24.268 -1.880 13.457 1.00 8.52 B C +ATOM 1713 CD2 LEU B 266 24.041 -1.061 11.097 1.00 4.79 B C +ATOM 1714 N GLN B 267 28.790 -0.820 13.567 1.00 23.99 B N +ATOM 1715 CA GLN B 267 29.932 -1.720 13.581 1.00 21.20 B C +ATOM 1716 C GLN B 267 30.278 -2.164 15.008 1.00 22.06 B C +ATOM 1717 O GLN B 267 30.436 -3.360 15.271 1.00 23.39 B O +ATOM 1718 CB GLN B 267 31.126 -1.051 12.906 1.00 23.82 B C +ATOM 1719 CG GLN B 267 32.322 -1.962 12.722 1.00 28.73 B C +ATOM 1720 CD GLN B 267 31.954 -3.269 12.043 1.00 31.76 B C +ATOM 1721 OE1 GLN B 267 31.535 -3.287 10.882 1.00 29.52 B O +ATOM 1722 NE2 GLN B 267 32.089 -4.374 12.777 1.00 33.18 B N +ATOM 1723 N GLU B 268 30.376 -1.206 15.930 1.00 24.02 B N +ATOM 1724 CA GLU B 268 30.644 -1.511 17.339 1.00 23.58 B C +ATOM 1725 C GLU B 268 29.643 -2.538 17.868 1.00 23.13 B C +ATOM 1726 O GLU B 268 30.006 -3.431 18.631 1.00 22.89 B O +ATOM 1727 CB GLU B 268 30.571 -0.240 18.186 1.00 25.98 B C +ATOM 1728 CG GLU B 268 30.695 -0.466 19.707 1.00 29.19 B C +ATOM 1729 CD GLU B 268 32.136 -0.573 20.209 1.00 31.12 B C +ATOM 1730 OE1 GLU B 268 33.071 -0.551 19.376 1.00 35.15 B O +ATOM 1731 OE2 GLU B 268 32.337 -0.667 21.445 1.00 22.19 B O +ATOM 1732 N ALA B 269 28.390 -2.414 17.435 1.00 21.19 B N +ATOM 1733 CA ALA B 269 27.322 -3.324 17.843 1.00 18.01 B C +ATOM 1734 C ALA B 269 27.569 -4.737 17.323 1.00 18.47 B C +ATOM 1735 O ALA B 269 27.456 -5.715 18.071 1.00 12.93 B O +ATOM 1736 CB ALA B 269 25.978 -2.810 17.364 1.00 14.12 B C +ATOM 1737 N LEU B 270 27.924 -4.833 16.044 1.00 17.01 B N +ATOM 1738 CA LEU B 270 28.213 -6.124 15.416 1.00 15.33 B C +ATOM 1739 C LEU B 270 29.353 -6.870 16.107 1.00 14.34 B C +ATOM 1740 O LEU B 270 29.304 -8.093 16.233 1.00 14.02 B O +ATOM 1741 CB LEU B 270 28.524 -5.955 13.923 1.00 10.13 B C +ATOM 1742 CG LEU B 270 27.383 -5.469 13.030 1.00 4.56 B C +ATOM 1743 CD1 LEU B 270 27.914 -4.749 11.820 1.00 2.90 B C +ATOM 1744 CD2 LEU B 270 26.493 -6.613 12.630 1.00 4.13 B C +ATOM 1745 N ASN B 271 30.363 -6.132 16.567 1.00 11.23 B N +ATOM 1746 CA ASN B 271 31.518 -6.737 17.221 1.00 7.97 B C +ATOM 1747 C ASN B 271 31.160 -7.176 18.617 1.00 9.98 B C +ATOM 1748 O ASN B 271 31.513 -8.268 19.051 1.00 17.89 B O +ATOM 1749 CB ASN B 271 32.686 -5.754 17.286 1.00 10.53 B C +ATOM 1750 CG ASN B 271 33.232 -5.410 15.922 1.00 6.62 B C +ATOM 1751 OD1 ASN B 271 33.194 -6.226 15.007 1.00 15.19 B O +ATOM 1752 ND2 ASN B 271 33.718 -4.192 15.770 1.00 2.00 B N +ATOM 1753 N LEU B 272 30.502 -6.282 19.339 1.00 19.84 B N +ATOM 1754 CA LEU B 272 30.053 -6.558 20.693 1.00 19.01 B C +ATOM 1755 C LEU B 272 29.114 -7.756 20.660 1.00 14.08 B C +ATOM 1756 O LEU B 272 29.175 -8.620 21.527 1.00 17.40 B O +ATOM 1757 CB LEU B 272 29.351 -5.332 21.276 1.00 18.80 B C +ATOM 1758 CG LEU B 272 28.812 -5.491 22.691 1.00 18.59 B C +ATOM 1759 CD1 LEU B 272 29.911 -5.920 23.665 1.00 15.08 B C +ATOM 1760 CD2 LEU B 272 28.175 -4.192 23.113 1.00 21.16 B C +ATOM 1761 N PHE B 273 28.285 -7.836 19.628 1.00 13.63 B N +ATOM 1762 CA PHE B 273 27.432 -9.001 19.475 1.00 20.29 B C +ATOM 1763 C PHE B 273 28.280 -10.248 19.213 1.00 25.14 B C +ATOM 1764 O PHE B 273 28.035 -11.302 19.802 1.00 29.66 B O +ATOM 1765 CB PHE B 273 26.390 -8.810 18.378 1.00 19.40 B C +ATOM 1766 CG PHE B 273 25.500 -10.003 18.189 1.00 16.79 B C +ATOM 1767 CD1 PHE B 273 24.695 -10.453 19.222 1.00 19.91 B C +ATOM 1768 CD2 PHE B 273 25.507 -10.711 16.994 1.00 17.96 B C +ATOM 1769 CE1 PHE B 273 23.910 -11.599 19.069 1.00 21.31 B C +ATOM 1770 CE2 PHE B 273 24.730 -11.855 16.831 1.00 16.52 B C +ATOM 1771 CZ PHE B 273 23.934 -12.298 17.871 1.00 16.84 B C +ATOM 1772 N LYS B 274 29.301 -10.120 18.369 1.00 24.51 B N +ATOM 1773 CA LYS B 274 30.176 -11.253 18.084 1.00 25.11 B C +ATOM 1774 C LYS B 274 30.829 -11.763 19.365 1.00 23.69 B C +ATOM 1775 O LYS B 274 30.779 -12.953 19.667 1.00 23.24 B O +ATOM 1776 CB LYS B 274 31.247 -10.907 17.045 1.00 28.35 B C +ATOM 1777 CG LYS B 274 31.978 -12.146 16.565 1.00 31.67 B C +ATOM 1778 CD LYS B 274 32.962 -11.911 15.435 1.00 35.67 B C +ATOM 1779 CE LYS B 274 33.504 -13.276 14.975 1.00 40.22 B C +ATOM 1780 NZ LYS B 274 34.497 -13.230 13.862 1.00 41.53 B N +ATOM 1781 N SER B 275 31.418 -10.847 20.125 1.00 20.72 B N +ATOM 1782 CA SER B 275 32.043 -11.184 21.400 1.00 23.61 B C +ATOM 1783 C SER B 275 31.061 -11.922 22.330 1.00 24.54 B C +ATOM 1784 O SER B 275 31.415 -12.909 22.977 1.00 26.34 B O +ATOM 1785 CB SER B 275 32.571 -9.904 22.062 1.00 23.95 B C +ATOM 1786 OG SER B 275 33.149 -10.164 23.331 1.00 25.24 B O +ATOM 1787 N ILE B 276 29.817 -11.454 22.361 1.00 22.97 B N +ATOM 1788 CA ILE B 276 28.788 -12.040 23.206 1.00 19.21 B C +ATOM 1789 C ILE B 276 28.364 -13.440 22.773 1.00 18.30 B C +ATOM 1790 O ILE B 276 28.296 -14.356 23.589 1.00 15.99 B O +ATOM 1791 CB ILE B 276 27.578 -11.088 23.321 1.00 22.28 B C +ATOM 1792 CG1 ILE B 276 27.939 -9.895 24.216 1.00 16.54 B C +ATOM 1793 CG2 ILE B 276 26.322 -11.820 23.812 1.00 22.57 B C +ATOM 1794 CD1 ILE B 276 28.480 -10.289 25.602 1.00 11.72 B C +ATOM 1795 N TRP B 277 28.122 -13.606 21.478 1.00 25.53 B N +ATOM 1796 CA TRP B 277 27.706 -14.892 20.913 1.00 26.05 B C +ATOM 1797 C TRP B 277 28.772 -15.990 21.053 1.00 27.18 B C +ATOM 1798 O TRP B 277 28.458 -17.184 21.005 1.00 29.23 B O +ATOM 1799 CB TRP B 277 27.311 -14.711 19.442 1.00 25.61 B C +ATOM 1800 CG TRP B 277 26.766 -15.953 18.780 1.00 26.32 B C +ATOM 1801 CD1 TRP B 277 27.389 -16.723 17.839 1.00 23.68 B C +ATOM 1802 CD2 TRP B 277 25.472 -16.538 18.982 1.00 25.94 B C +ATOM 1803 NE1 TRP B 277 26.562 -17.743 17.439 1.00 24.50 B N +ATOM 1804 CE2 TRP B 277 25.381 -17.653 18.122 1.00 23.90 B C +ATOM 1805 CE3 TRP B 277 24.379 -16.222 19.803 1.00 24.46 B C +ATOM 1806 CZ2 TRP B 277 24.237 -18.454 18.057 1.00 26.25 B C +ATOM 1807 CZ3 TRP B 277 23.245 -17.016 19.739 1.00 22.79 B C +ATOM 1808 CH2 TRP B 277 23.183 -18.122 18.869 1.00 25.24 B C +ATOM 1809 N ASN B 278 30.026 -15.584 21.245 1.00 26.84 B N +ATOM 1810 CA ASN B 278 31.132 -16.530 21.368 1.00 25.85 B C +ATOM 1811 C ASN B 278 31.767 -16.568 22.761 1.00 28.42 B C +ATOM 1812 O ASN B 278 32.776 -17.242 22.968 1.00 29.86 B O +ATOM 1813 CB ASN B 278 32.204 -16.228 20.317 1.00 25.56 B C +ATOM 1814 CG ASN B 278 31.680 -16.346 18.886 1.00 24.87 B C +ATOM 1815 OD1 ASN B 278 31.611 -17.439 18.317 1.00 26.02 B O +ATOM 1816 ND2 ASN B 278 31.319 -15.217 18.298 1.00 20.79 B N +ATOM 1817 N ASN B 279 31.167 -15.868 23.719 1.00 32.03 B N +ATOM 1818 CA ASN B 279 31.724 -15.790 25.071 1.00 32.37 B C +ATOM 1819 C ASN B 279 31.793 -17.137 25.784 1.00 30.52 B C +ATOM 1820 O ASN B 279 30.799 -17.855 25.852 1.00 26.94 B O +ATOM 1821 CB ASN B 279 30.939 -14.795 25.917 1.00 33.35 B C +ATOM 1822 CG ASN B 279 31.612 -14.512 27.240 1.00 35.07 B C +ATOM 1823 OD1 ASN B 279 31.567 -15.328 28.160 1.00 36.99 B O +ATOM 1824 ND2 ASN B 279 32.255 -13.356 27.338 1.00 35.60 B N +ATOM 1825 N ARG B 280 32.957 -17.439 26.356 1.00 33.73 B N +ATOM 1826 CA ARG B 280 33.202 -18.717 27.024 1.00 38.06 B C +ATOM 1827 C ARG B 280 32.090 -19.106 27.992 1.00 39.99 B C +ATOM 1828 O ARG B 280 31.694 -20.274 28.055 1.00 43.27 B O +ATOM 1829 CB ARG B 280 34.554 -18.709 27.762 1.00 44.58 B C +ATOM 1830 CG ARG B 280 34.884 -20.038 28.469 1.00 49.31 B C +ATOM 1831 CD ARG B 280 36.297 -20.089 29.067 1.00 54.29 B C +ATOM 1832 NE ARG B 280 36.620 -21.420 29.605 1.00 58.89 B N +ATOM 1833 CZ ARG B 280 37.424 -22.312 29.015 1.00 59.94 B C +ATOM 1834 NH1 ARG B 280 38.004 -22.029 27.852 1.00 59.99 B N +ATOM 1835 NH2 ARG B 280 37.649 -23.495 29.586 1.00 56.88 B N +ATOM 1836 N TRP B 281 31.580 -18.125 28.731 1.00 34.55 B N +ATOM 1837 CA TRP B 281 30.570 -18.379 29.750 1.00 35.32 B C +ATOM 1838 C TRP B 281 29.139 -18.501 29.233 1.00 30.33 B C +ATOM 1839 O TRP B 281 28.272 -19.024 29.929 1.00 32.61 B O +ATOM 1840 CB TRP B 281 30.642 -17.307 30.841 1.00 43.66 B C +ATOM 1841 CG TRP B 281 32.022 -17.128 31.419 1.00 49.67 B C +ATOM 1842 CD1 TRP B 281 32.976 -16.235 31.008 1.00 51.17 B C +ATOM 1843 CD2 TRP B 281 32.602 -17.862 32.509 1.00 52.34 B C +ATOM 1844 NE1 TRP B 281 34.112 -16.370 31.774 1.00 52.21 B N +ATOM 1845 CE2 TRP B 281 33.911 -17.360 32.703 1.00 52.09 B C +ATOM 1846 CE3 TRP B 281 32.143 -18.898 33.342 1.00 50.92 B C +ATOM 1847 CZ2 TRP B 281 34.767 -17.854 33.697 1.00 50.32 B C +ATOM 1848 CZ3 TRP B 281 32.995 -19.392 34.331 1.00 49.41 B C +ATOM 1849 CH2 TRP B 281 34.292 -18.868 34.497 1.00 50.64 B C +ATOM 1850 N LEU B 282 28.895 -18.036 28.012 1.00 26.93 B N +ATOM 1851 CA LEU B 282 27.538 -17.974 27.476 1.00 26.58 B C +ATOM 1852 C LEU B 282 27.313 -18.863 26.251 1.00 31.77 B C +ATOM 1853 O LEU B 282 26.661 -18.456 25.283 1.00 35.01 B O +ATOM 1854 CB LEU B 282 27.174 -16.520 27.157 1.00 25.26 B C +ATOM 1855 CG LEU B 282 27.460 -15.490 28.260 1.00 24.18 B C +ATOM 1856 CD1 LEU B 282 27.222 -14.079 27.761 1.00 20.32 B C +ATOM 1857 CD2 LEU B 282 26.645 -15.772 29.515 1.00 21.74 B C +ATOM 1858 N ARG B 283 27.815 -20.093 26.324 1.00 35.48 B N +ATOM 1859 CA ARG B 283 27.727 -21.059 25.226 1.00 36.60 B C +ATOM 1860 C ARG B 283 26.318 -21.618 25.096 1.00 31.47 B C +ATOM 1861 O ARG B 283 25.849 -21.902 24.000 1.00 30.47 B O +ATOM 1862 CB ARG B 283 28.686 -22.228 25.467 1.00 43.41 B C +ATOM 1863 CG ARG B 283 30.115 -21.835 25.744 1.00 50.63 B C +ATOM 1864 CD ARG B 283 30.949 -23.049 26.124 1.00 62.07 B C +ATOM 1865 NE ARG B 283 32.347 -22.687 26.373 1.00 73.46 B N +ATOM 1866 CZ ARG B 283 33.351 -23.559 26.468 1.00 76.60 B C +ATOM 1867 NH1 ARG B 283 33.119 -24.863 26.341 1.00 81.54 B N +ATOM 1868 NH2 ARG B 283 34.595 -23.126 26.650 1.00 74.77 B N +ATOM 1869 N THR B 284 25.681 -21.830 26.238 1.00 28.31 B N +ATOM 1870 CA THR B 284 24.350 -22.404 26.304 1.00 29.51 B C +ATOM 1871 C THR B 284 23.246 -21.354 26.167 1.00 31.74 B C +ATOM 1872 O THR B 284 22.122 -21.676 25.775 1.00 37.16 B O +ATOM 1873 CB THR B 284 24.193 -23.212 27.624 1.00 32.87 B C +ATOM 1874 OG1 THR B 284 24.839 -24.483 27.481 1.00 30.97 B O +ATOM 1875 CG2 THR B 284 22.722 -23.410 28.031 1.00 35.87 B C +ATOM 1876 N ILE B 285 23.588 -20.091 26.417 1.00 30.60 B N +ATOM 1877 CA ILE B 285 22.583 -19.026 26.489 1.00 26.07 B C +ATOM 1878 C ILE B 285 22.053 -18.515 25.155 1.00 23.32 B C +ATOM 1879 O ILE B 285 22.820 -18.118 24.274 1.00 19.37 B O +ATOM 1880 CB ILE B 285 23.066 -17.823 27.346 1.00 21.79 B C +ATOM 1881 CG1 ILE B 285 23.594 -18.299 28.714 1.00 14.44 B C +ATOM 1882 CG2 ILE B 285 21.956 -16.771 27.474 1.00 20.42 B C +ATOM 1883 CD1 ILE B 285 22.744 -19.371 29.421 1.00 3.08 B C +ATOM 1884 N SER B 286 20.727 -18.511 25.030 1.00 28.57 B N +ATOM 1885 CA SER B 286 20.051 -17.986 23.839 1.00 24.95 B C +ATOM 1886 C SER B 286 19.803 -16.465 23.952 1.00 25.45 B C +ATOM 1887 O SER B 286 19.555 -15.927 25.050 1.00 19.21 B O +ATOM 1888 CB SER B 286 18.744 -18.746 23.580 1.00 23.15 B C +ATOM 1889 OG SER B 286 18.963 -20.141 23.392 1.00 18.23 B O +ATOM 1890 N VAL B 287 19.884 -15.786 22.807 1.00 22.83 B N +ATOM 1891 CA VAL B 287 19.824 -14.325 22.730 1.00 18.20 B C +ATOM 1892 C VAL B 287 18.574 -13.792 22.029 1.00 20.87 B C +ATOM 1893 O VAL B 287 18.287 -14.157 20.883 1.00 23.80 B O +ATOM 1894 CB VAL B 287 21.068 -13.761 21.985 1.00 11.21 B C +ATOM 1895 CG1 VAL B 287 20.868 -12.287 21.601 1.00 5.11 B C +ATOM 1896 CG2 VAL B 287 22.329 -13.957 22.826 1.00 4.61 B C +ATOM 1897 N ILE B 288 17.847 -12.914 22.714 1.00 13.90 B N +ATOM 1898 CA ILE B 288 16.736 -12.202 22.104 1.00 9.18 B C +ATOM 1899 C ILE B 288 17.269 -10.861 21.641 1.00 12.61 B C +ATOM 1900 O ILE B 288 17.673 -10.026 22.456 1.00 12.75 B O +ATOM 1901 CB ILE B 288 15.582 -12.001 23.081 1.00 11.00 B C +ATOM 1902 CG1 ILE B 288 15.069 -13.374 23.550 1.00 9.68 B C +ATOM 1903 CG2 ILE B 288 14.488 -11.170 22.419 1.00 10.87 B C +ATOM 1904 CD1 ILE B 288 14.006 -13.342 24.604 1.00 2.78 B C +ATOM 1905 N LEU B 289 17.281 -10.673 20.322 1.00 13.69 B N +ATOM 1906 CA LEU B 289 17.933 -9.529 19.696 1.00 6.02 B C +ATOM 1907 C LEU B 289 16.989 -8.469 19.192 1.00 3.55 B C +ATOM 1908 O LEU B 289 16.411 -8.630 18.109 1.00 2.00 B O +ATOM 1909 CB LEU B 289 18.788 -9.998 18.528 1.00 5.97 B C +ATOM 1910 CG LEU B 289 19.613 -8.909 17.841 1.00 7.53 B C +ATOM 1911 CD1 LEU B 289 20.763 -8.483 18.736 1.00 3.01 B C +ATOM 1912 CD2 LEU B 289 20.139 -9.413 16.490 1.00 7.13 B C +ATOM 1913 N PHE B 290 16.885 -7.366 19.940 1.00 2.00 B N +ATOM 1914 CA PHE B 290 16.048 -6.228 19.552 1.00 2.25 B C +ATOM 1915 C PHE B 290 16.745 -5.292 18.552 1.00 6.84 B C +ATOM 1916 O PHE B 290 17.676 -4.563 18.900 1.00 13.61 B O +ATOM 1917 CB PHE B 290 15.630 -5.397 20.777 1.00 7.74 B C +ATOM 1918 CG PHE B 290 14.680 -6.098 21.722 1.00 8.80 B C +ATOM 1919 CD1 PHE B 290 14.043 -7.278 21.363 1.00 4.61 B C +ATOM 1920 CD2 PHE B 290 14.432 -5.561 22.989 1.00 12.23 B C +ATOM 1921 CE1 PHE B 290 13.168 -7.922 22.252 1.00 10.47 B C +ATOM 1922 CE2 PHE B 290 13.558 -6.195 23.890 1.00 8.63 B C +ATOM 1923 CZ PHE B 290 12.925 -7.379 23.516 1.00 10.33 B C +ATOM 1924 N LEU B 291 16.302 -5.309 17.307 1.00 2.00 B N +ATOM 1925 CA LEU B 291 16.778 -4.346 16.334 1.00 8.20 B C +ATOM 1926 C LEU B 291 15.922 -3.105 16.566 1.00 14.01 B C +ATOM 1927 O LEU B 291 14.859 -2.922 15.956 1.00 12.44 B O +ATOM 1928 CB LEU B 291 16.606 -4.901 14.930 1.00 9.54 B C +ATOM 1929 CG LEU B 291 17.366 -6.214 14.776 1.00 6.96 B C +ATOM 1930 CD1 LEU B 291 16.582 -7.166 13.904 1.00 11.19 B C +ATOM 1931 CD2 LEU B 291 18.761 -5.958 14.236 1.00 7.99 B C +ATOM 1932 N ASN B 292 16.409 -2.279 17.486 1.00 14.72 B N +ATOM 1933 CA ASN B 292 15.657 -1.179 18.083 1.00 14.45 B C +ATOM 1934 C ASN B 292 15.769 0.111 17.274 1.00 16.15 B C +ATOM 1935 O ASN B 292 16.551 0.193 16.322 1.00 12.71 B O +ATOM 1936 CB ASN B 292 16.161 -0.990 19.524 1.00 12.38 B C +ATOM 1937 CG ASN B 292 15.332 -0.033 20.326 1.00 8.92 B C +ATOM 1938 OD1 ASN B 292 14.125 -0.170 20.428 1.00 12.11 B O +ATOM 1939 ND2 ASN B 292 15.988 0.933 20.930 1.00 13.32 B N +ATOM 1940 N LYS B 293 14.950 1.097 17.644 1.00 17.47 B N +ATOM 1941 CA LYS B 293 14.921 2.408 16.992 1.00 16.50 B C +ATOM 1942 C LYS B 293 14.464 2.319 15.543 1.00 16.53 B C +ATOM 1943 O LYS B 293 14.965 3.032 14.662 1.00 11.35 B O +ATOM 1944 CB LYS B 293 16.268 3.135 17.111 1.00 14.29 B C +ATOM 1945 CG LYS B 293 16.710 3.355 18.538 1.00 12.93 B C +ATOM 1946 CD LYS B 293 17.971 4.170 18.642 1.00 17.90 B C +ATOM 1947 CE LYS B 293 18.305 4.401 20.112 1.00 24.36 B C +ATOM 1948 NZ LYS B 293 19.540 5.206 20.342 1.00 26.24 B N +ATOM 1949 N GLN B 294 13.489 1.445 15.315 1.00 15.13 B N +ATOM 1950 CA GLN B 294 12.915 1.269 13.997 1.00 14.15 B C +ATOM 1951 C GLN B 294 12.330 2.570 13.454 1.00 18.49 B C +ATOM 1952 O GLN B 294 12.440 2.857 12.254 1.00 18.66 B O +ATOM 1953 CB GLN B 294 11.875 0.153 14.019 1.00 10.86 B C +ATOM 1954 CG GLN B 294 12.503 -1.236 14.130 1.00 11.46 B C +ATOM 1955 CD GLN B 294 13.385 -1.569 12.943 1.00 11.51 B C +ATOM 1956 OE1 GLN B 294 13.061 -1.226 11.811 1.00 16.24 B O +ATOM 1957 NE2 GLN B 294 14.505 -2.234 13.194 1.00 9.83 B N +ATOM 1958 N ASP B 295 11.758 3.374 14.351 1.00 17.35 B N +ATOM 1959 CA ASP B 295 11.167 4.666 13.997 1.00 13.80 B C +ATOM 1960 C ASP B 295 12.214 5.617 13.407 1.00 16.91 B C +ATOM 1961 O ASP B 295 12.011 6.196 12.340 1.00 21.32 B O +ATOM 1962 CB ASP B 295 10.487 5.298 15.225 1.00 16.95 B C +ATOM 1963 CG ASP B 295 11.459 5.571 16.372 1.00 19.56 B C +ATOM 1964 OD1 ASP B 295 12.314 4.711 16.671 1.00 17.39 B O +ATOM 1965 OD2 ASP B 295 11.366 6.656 16.981 1.00 24.47 B O +ATOM 1966 N LEU B 296 13.341 5.754 14.097 1.00 13.29 B N +ATOM 1967 CA LEU B 296 14.426 6.588 13.624 1.00 12.04 B C +ATOM 1968 C LEU B 296 15.040 6.018 12.357 1.00 11.82 B C +ATOM 1969 O LEU B 296 15.289 6.759 11.424 1.00 21.46 B O +ATOM 1970 CB LEU B 296 15.501 6.762 14.693 1.00 13.02 B C +ATOM 1971 CG LEU B 296 15.120 7.564 15.938 1.00 10.84 B C +ATOM 1972 CD1 LEU B 296 16.353 7.753 16.823 1.00 9.42 B C +ATOM 1973 CD2 LEU B 296 14.517 8.901 15.567 1.00 2.00 B C +ATOM 1974 N LEU B 297 15.285 4.711 12.313 1.00 13.02 B N +ATOM 1975 CA LEU B 297 15.829 4.109 11.097 1.00 12.16 B C +ATOM 1976 C LEU B 297 14.981 4.487 9.877 1.00 14.30 B C +ATOM 1977 O LEU B 297 15.503 4.979 8.874 1.00 21.63 B O +ATOM 1978 CB LEU B 297 15.937 2.583 11.208 1.00 9.34 B C +ATOM 1979 CG LEU B 297 16.140 1.900 9.837 1.00 12.08 B C +ATOM 1980 CD1 LEU B 297 17.460 2.316 9.165 1.00 9.94 B C +ATOM 1981 CD2 LEU B 297 16.072 0.400 9.964 1.00 11.58 B C +ATOM 1982 N ALA B 298 13.672 4.295 9.990 1.00 10.00 B N +ATOM 1983 CA ALA B 298 12.761 4.588 8.901 1.00 8.51 B C +ATOM 1984 C ALA B 298 12.915 6.019 8.448 1.00 13.05 B C +ATOM 1985 O ALA B 298 13.148 6.269 7.271 1.00 20.92 B O +ATOM 1986 CB ALA B 298 11.329 4.322 9.312 1.00 2.00 B C +ATOM 1987 N GLU B 299 12.803 6.954 9.388 1.00 15.46 B N +ATOM 1988 CA GLU B 299 12.866 8.386 9.075 1.00 20.95 B C +ATOM 1989 C GLU B 299 14.106 8.743 8.290 1.00 14.60 B C +ATOM 1990 O GLU B 299 14.051 9.552 7.378 1.00 19.06 B O +ATOM 1991 CB GLU B 299 12.830 9.231 10.349 1.00 31.20 B C +ATOM 1992 CG GLU B 299 11.465 9.356 10.995 1.00 42.25 B C +ATOM 1993 CD GLU B 299 11.524 9.976 12.387 1.00 51.43 B C +ATOM 1994 OE1 GLU B 299 12.467 10.757 12.672 1.00 54.61 B O +ATOM 1995 OE2 GLU B 299 10.617 9.677 13.198 1.00 55.89 B O +ATOM 1996 N LYS B 300 15.226 8.142 8.681 1.00 14.23 B N +ATOM 1997 CA LYS B 300 16.517 8.385 8.064 1.00 12.59 B C +ATOM 1998 C LYS B 300 16.542 7.831 6.642 1.00 19.00 B C +ATOM 1999 O LYS B 300 17.032 8.474 5.714 1.00 27.49 B O +ATOM 2000 CB LYS B 300 17.612 7.750 8.913 1.00 14.52 B C +ATOM 2001 CG LYS B 300 19.016 8.227 8.572 1.00 19.57 B C +ATOM 2002 CD LYS B 300 20.039 7.800 9.614 1.00 19.74 B C +ATOM 2003 CE LYS B 300 19.943 8.616 10.900 1.00 17.10 B C +ATOM 2004 NZ LYS B 300 21.043 8.252 11.842 1.00 18.26 B N +ATOM 2005 N VAL B 301 16.004 6.633 6.475 1.00 20.49 B N +ATOM 2006 CA VAL B 301 15.892 6.015 5.160 1.00 18.47 B C +ATOM 2007 C VAL B 301 15.001 6.850 4.233 1.00 19.46 B C +ATOM 2008 O VAL B 301 15.273 6.984 3.040 1.00 22.33 B O +ATOM 2009 CB VAL B 301 15.356 4.563 5.300 1.00 15.05 B C +ATOM 2010 CG1 VAL B 301 14.672 4.089 4.026 1.00 12.52 B C +ATOM 2011 CG2 VAL B 301 16.499 3.615 5.688 1.00 9.26 B C +ATOM 2012 N LEU B 302 13.957 7.441 4.803 1.00 22.91 B N +ATOM 2013 CA LEU B 302 12.995 8.211 4.031 1.00 25.17 B C +ATOM 2014 C LEU B 302 13.479 9.633 3.769 1.00 30.88 B C +ATOM 2015 O LEU B 302 13.041 10.286 2.815 1.00 35.75 B O +ATOM 2016 CB LEU B 302 11.636 8.212 4.727 1.00 20.85 B C +ATOM 2017 CG LEU B 302 10.961 6.842 4.859 1.00 19.26 B C +ATOM 2018 CD1 LEU B 302 9.770 6.947 5.809 1.00 14.37 B C +ATOM 2019 CD2 LEU B 302 10.545 6.275 3.483 1.00 9.46 B C +ATOM 2020 N ALA B 303 14.385 10.106 4.618 1.00 30.04 B N +ATOM 2021 CA ALA B 303 15.005 11.413 4.425 1.00 29.75 B C +ATOM 2022 C ALA B 303 15.997 11.341 3.259 1.00 30.73 B C +ATOM 2023 O ALA B 303 16.284 12.354 2.613 1.00 28.74 B O +ATOM 2024 CB ALA B 303 15.708 11.855 5.703 1.00 26.85 B C +ATOM 2025 N GLY B 304 16.560 10.146 3.055 1.00 34.63 B N +ATOM 2026 CA GLY B 304 17.480 9.879 1.956 1.00 34.46 B C +ATOM 2027 C GLY B 304 18.717 10.746 1.839 1.00 33.41 B C +ATOM 2028 O GLY B 304 19.271 10.875 0.750 1.00 35.58 B O +ATOM 2029 N LYS B 305 19.161 11.331 2.946 1.00 38.79 B N +ATOM 2030 CA LYS B 305 20.305 12.237 2.920 1.00 43.06 B C +ATOM 2031 C LYS B 305 21.626 11.554 3.237 1.00 42.79 B C +ATOM 2032 O LYS B 305 22.669 11.927 2.695 1.00 44.77 B O +ATOM 2033 CB LYS B 305 20.084 13.439 3.842 1.00 42.83 B C +ATOM 2034 CG LYS B 305 19.050 14.431 3.332 1.00 46.59 B C +ATOM 2035 CD LYS B 305 19.035 15.670 4.206 1.00 51.24 B C +ATOM 2036 CE LYS B 305 18.026 16.697 3.728 1.00 54.13 B C +ATOM 2037 NZ LYS B 305 17.990 17.877 4.647 1.00 57.54 B N +ATOM 2038 N SER B 306 21.583 10.580 4.139 1.00 42.77 B N +ATOM 2039 CA SER B 306 22.764 9.800 4.486 1.00 44.01 B C +ATOM 2040 C SER B 306 22.463 8.364 4.074 1.00 42.60 B C +ATOM 2041 O SER B 306 21.502 7.764 4.551 1.00 44.17 B O +ATOM 2042 CB SER B 306 23.060 9.895 5.988 1.00 44.98 B C +ATOM 2043 OG SER B 306 24.375 9.454 6.299 1.00 41.39 B O +ATOM 2044 N LYS B 307 23.257 7.842 3.145 1.00 44.80 B N +ATOM 2045 CA LYS B 307 23.009 6.524 2.570 1.00 45.61 B C +ATOM 2046 C LYS B 307 23.685 5.404 3.351 1.00 44.74 B C +ATOM 2047 O LYS B 307 24.749 5.602 3.942 1.00 45.14 B O +ATOM 2048 CB LYS B 307 23.457 6.500 1.109 1.00 50.45 B C +ATOM 2049 CG LYS B 307 22.763 7.534 0.236 1.00 55.55 B C +ATOM 2050 CD LYS B 307 21.271 7.243 0.125 1.00 60.65 B C +ATOM 2051 CE LYS B 307 20.579 8.252 -0.782 1.00 64.18 B C +ATOM 2052 NZ LYS B 307 19.165 7.868 -1.061 1.00 63.89 B N +ATOM 2053 N ILE B 308 23.053 4.229 3.354 1.00 39.15 B N +ATOM 2054 CA ILE B 308 23.580 3.063 4.063 1.00 32.54 B C +ATOM 2055 C ILE B 308 24.764 2.479 3.288 1.00 34.94 B C +ATOM 2056 O ILE B 308 25.716 1.959 3.876 1.00 32.00 B O +ATOM 2057 CB ILE B 308 22.489 1.977 4.251 1.00 28.12 B C +ATOM 2058 CG1 ILE B 308 21.245 2.574 4.898 1.00 25.11 B C +ATOM 2059 CG2 ILE B 308 22.998 0.837 5.116 1.00 28.26 B C +ATOM 2060 CD1 ILE B 308 20.141 1.571 5.145 1.00 20.22 B C +ATOM 2061 N GLU B 309 24.711 2.611 1.966 1.00 39.65 B N +ATOM 2062 CA GLU B 309 25.747 2.095 1.074 1.00 41.39 B C +ATOM 2063 C GLU B 309 27.127 2.655 1.404 1.00 39.25 B C +ATOM 2064 O GLU B 309 28.111 1.918 1.429 1.00 45.55 B O +ATOM 2065 CB GLU B 309 25.400 2.416 -0.379 1.00 47.27 B C +ATOM 2066 CG GLU B 309 24.005 1.971 -0.782 1.00 55.55 B C +ATOM 2067 CD GLU B 309 23.659 2.322 -2.217 1.00 63.57 B C +ATOM 2068 OE1 GLU B 309 24.586 2.422 -3.059 1.00 66.48 B O +ATOM 2069 OE2 GLU B 309 22.450 2.489 -2.500 1.00 66.25 B O +ATOM 2070 N ASP B 310 27.185 3.957 1.669 1.00 32.71 B N +ATOM 2071 CA ASP B 310 28.444 4.633 1.963 1.00 34.01 B C +ATOM 2072 C ASP B 310 29.117 4.093 3.218 1.00 36.02 B C +ATOM 2073 O ASP B 310 30.347 4.088 3.326 1.00 42.70 B O +ATOM 2074 CB ASP B 310 28.227 6.139 2.105 1.00 36.42 B C +ATOM 2075 CG ASP B 310 27.452 6.738 0.945 1.00 38.72 B C +ATOM 2076 OD1 ASP B 310 27.571 6.229 -0.193 1.00 38.07 B O +ATOM 2077 OD2 ASP B 310 26.717 7.722 1.180 1.00 41.00 B O +ATOM 2078 N TYR B 311 28.310 3.640 4.169 1.00 35.36 B N +ATOM 2079 CA TYR B 311 28.829 3.124 5.430 1.00 34.08 B C +ATOM 2080 C TYR B 311 28.985 1.605 5.380 1.00 31.86 B C +ATOM 2081 O TYR B 311 29.850 1.037 6.055 1.00 31.83 B O +ATOM 2082 CB TYR B 311 27.921 3.554 6.599 1.00 33.51 B C +ATOM 2083 CG TYR B 311 27.820 5.060 6.763 1.00 30.25 B C +ATOM 2084 CD1 TYR B 311 28.750 5.763 7.531 1.00 30.31 B C +ATOM 2085 CD2 TYR B 311 26.840 5.786 6.095 1.00 29.39 B C +ATOM 2086 CE1 TYR B 311 28.710 7.158 7.622 1.00 30.99 B C +ATOM 2087 CE2 TYR B 311 26.789 7.177 6.176 1.00 31.06 B C +ATOM 2088 CZ TYR B 311 27.727 7.860 6.940 1.00 32.34 B C +ATOM 2089 OH TYR B 311 27.677 9.242 7.022 1.00 32.60 B O +ATOM 2090 N PHE B 312 28.140 0.964 4.574 1.00 27.92 B N +ATOM 2091 CA PHE B 312 28.120 -0.488 4.433 1.00 24.66 B C +ATOM 2092 C PHE B 312 27.903 -0.851 2.967 1.00 26.16 B C +ATOM 2093 O PHE B 312 26.775 -1.075 2.523 1.00 25.95 B O +ATOM 2094 CB PHE B 312 27.037 -1.102 5.323 1.00 20.05 B C +ATOM 2095 CG PHE B 312 27.367 -1.058 6.787 1.00 21.97 B C +ATOM 2096 CD1 PHE B 312 27.065 0.069 7.553 1.00 20.68 B C +ATOM 2097 CD2 PHE B 312 28.031 -2.123 7.393 1.00 22.62 B C +ATOM 2098 CE1 PHE B 312 27.427 0.143 8.901 1.00 21.73 B C +ATOM 2099 CE2 PHE B 312 28.400 -2.064 8.741 1.00 25.34 B C +ATOM 2100 CZ PHE B 312 28.098 -0.922 9.497 1.00 24.18 B C +ATOM 2101 N PRO B 313 28.997 -0.914 2.196 1.00 27.66 B N +ATOM 2102 CA PRO B 313 29.029 -1.236 0.766 1.00 28.35 B C +ATOM 2103 C PRO B 313 28.243 -2.475 0.349 1.00 26.68 B C +ATOM 2104 O PRO B 313 27.572 -2.466 -0.680 1.00 26.71 B O +ATOM 2105 CB PRO B 313 30.525 -1.401 0.499 1.00 30.48 B C +ATOM 2106 CG PRO B 313 31.126 -0.404 1.445 1.00 29.53 B C +ATOM 2107 CD PRO B 313 30.366 -0.709 2.707 1.00 27.83 B C +ATOM 2108 N GLU B 314 28.321 -3.535 1.145 1.00 27.71 B N +ATOM 2109 CA GLU B 314 27.650 -4.795 0.816 1.00 34.55 B C +ATOM 2110 C GLU B 314 26.137 -4.655 0.591 1.00 32.19 B C +ATOM 2111 O GLU B 314 25.518 -5.475 -0.098 1.00 30.71 B O +ATOM 2112 CB GLU B 314 27.964 -5.881 1.862 1.00 40.18 B C +ATOM 2113 CG GLU B 314 27.660 -5.503 3.310 1.00 47.18 B C +ATOM 2114 CD GLU B 314 28.893 -5.070 4.097 1.00 51.43 B C +ATOM 2115 OE1 GLU B 314 29.407 -3.950 3.866 1.00 53.13 B O +ATOM 2116 OE2 GLU B 314 29.339 -5.853 4.965 1.00 53.74 B O +ATOM 2117 N PHE B 315 25.561 -3.592 1.145 1.00 29.23 B N +ATOM 2118 CA PHE B 315 24.145 -3.280 0.988 1.00 26.13 B C +ATOM 2119 C PHE B 315 23.776 -3.093 -0.485 1.00 25.04 B C +ATOM 2120 O PHE B 315 22.631 -3.286 -0.874 1.00 24.53 B O +ATOM 2121 CB PHE B 315 23.810 -2.007 1.773 1.00 25.41 B C +ATOM 2122 CG PHE B 315 22.341 -1.681 1.824 1.00 26.58 B C +ATOM 2123 CD1 PHE B 315 21.424 -2.596 2.333 1.00 25.00 B C +ATOM 2124 CD2 PHE B 315 21.880 -0.430 1.419 1.00 27.83 B C +ATOM 2125 CE1 PHE B 315 20.073 -2.270 2.444 1.00 24.99 B C +ATOM 2126 CE2 PHE B 315 20.527 -0.096 1.527 1.00 25.43 B C +ATOM 2127 CZ PHE B 315 19.626 -1.021 2.043 1.00 23.50 B C +ATOM 2128 N ALA B 316 24.752 -2.708 -1.298 1.00 26.54 B N +ATOM 2129 CA ALA B 316 24.520 -2.444 -2.714 1.00 26.15 B C +ATOM 2130 C ALA B 316 23.943 -3.647 -3.468 1.00 23.31 B C +ATOM 2131 O ALA B 316 23.075 -3.487 -4.324 1.00 21.96 B O +ATOM 2132 CB ALA B 316 25.810 -1.946 -3.376 1.00 26.65 B C +ATOM 2133 N ARG B 317 24.400 -4.845 -3.124 1.00 26.26 B N +ATOM 2134 CA ARG B 317 23.925 -6.071 -3.775 1.00 36.97 B C +ATOM 2135 C ARG B 317 22.824 -6.787 -2.963 1.00 36.50 B C +ATOM 2136 O ARG B 317 22.261 -7.807 -3.399 1.00 33.09 B O +ATOM 2137 CB ARG B 317 25.106 -7.013 -4.050 1.00 42.00 B C +ATOM 2138 CG ARG B 317 25.874 -7.402 -2.801 1.00 48.23 B C +ATOM 2139 CD ARG B 317 27.201 -8.054 -3.117 1.00 52.97 B C +ATOM 2140 NE ARG B 317 27.907 -8.376 -1.881 1.00 59.53 B N +ATOM 2141 CZ ARG B 317 29.126 -8.903 -1.820 1.00 65.66 B C +ATOM 2142 NH1 ARG B 317 29.800 -9.177 -2.933 1.00 67.26 B N +ATOM 2143 NH2 ARG B 317 29.668 -9.172 -0.636 1.00 67.51 B N +ATOM 2144 N TYR B 318 22.528 -6.249 -1.782 1.00 32.21 B N +ATOM 2145 CA TYR B 318 21.502 -6.811 -0.915 1.00 26.42 B C +ATOM 2146 C TYR B 318 20.120 -6.704 -1.549 1.00 25.56 B C +ATOM 2147 O TYR B 318 19.786 -5.701 -2.189 1.00 22.79 B O +ATOM 2148 CB TYR B 318 21.511 -6.134 0.463 1.00 25.89 B C +ATOM 2149 CG TYR B 318 20.597 -6.793 1.475 1.00 25.71 B C +ATOM 2150 CD1 TYR B 318 20.972 -7.983 2.113 1.00 21.99 B C +ATOM 2151 CD2 TYR B 318 19.332 -6.266 1.749 1.00 23.83 B C +ATOM 2152 CE1 TYR B 318 20.108 -8.633 2.986 1.00 21.92 B C +ATOM 2153 CE2 TYR B 318 18.462 -6.905 2.623 1.00 21.78 B C +ATOM 2154 CZ TYR B 318 18.850 -8.089 3.237 1.00 22.30 B C +ATOM 2155 OH TYR B 318 17.980 -8.732 4.089 1.00 15.03 B O +ATOM 2156 N THR B 319 19.326 -7.752 -1.365 1.00 23.79 B N +ATOM 2157 CA THR B 319 17.959 -7.781 -1.865 1.00 26.57 B C +ATOM 2158 C THR B 319 17.022 -8.253 -0.749 1.00 18.30 B C +ATOM 2159 O THR B 319 17.382 -9.134 0.027 1.00 16.16 B O +ATOM 2160 CB THR B 319 17.834 -8.675 -3.139 1.00 29.11 B C +ATOM 2161 OG1 THR B 319 16.465 -8.746 -3.551 1.00 35.23 B O +ATOM 2162 CG2 THR B 319 18.353 -10.083 -2.886 1.00 30.12 B C +ATOM 2163 N THR B 320 15.840 -7.638 -0.662 1.00 19.70 B N +ATOM 2164 CA THR B 320 14.824 -7.973 0.354 1.00 16.26 B C +ATOM 2165 C THR B 320 14.525 -9.483 0.342 1.00 15.45 B C +ATOM 2166 O THR B 320 14.337 -10.087 -0.725 1.00 11.04 B O +ATOM 2167 CB THR B 320 13.505 -7.160 0.138 1.00 10.28 B C +ATOM 2168 OG1 THR B 320 13.745 -5.762 0.344 1.00 13.58 B O +ATOM 2169 CG2 THR B 320 12.417 -7.611 1.081 1.00 6.08 B C +ATOM 2170 N PRO B 321 14.518 -10.116 1.529 1.00 15.88 B N +ATOM 2171 CA PRO B 321 14.252 -11.552 1.655 1.00 18.15 B C +ATOM 2172 C PRO B 321 12.855 -11.926 1.176 1.00 22.01 B C +ATOM 2173 O PRO B 321 11.923 -11.118 1.228 1.00 17.02 B O +ATOM 2174 CB PRO B 321 14.401 -11.798 3.158 1.00 15.78 B C +ATOM 2175 CG PRO B 321 15.362 -10.766 3.579 1.00 18.28 B C +ATOM 2176 CD PRO B 321 14.867 -9.544 2.839 1.00 16.68 B C +ATOM 2177 N GLU B 322 12.718 -13.165 0.721 1.00 26.66 B N +ATOM 2178 CA GLU B 322 11.438 -13.665 0.249 1.00 27.96 B C +ATOM 2179 C GLU B 322 10.416 -13.766 1.392 1.00 24.77 B C +ATOM 2180 O GLU B 322 9.205 -13.655 1.174 1.00 24.15 B O +ATOM 2181 CB GLU B 322 11.644 -15.011 -0.448 1.00 34.18 B C +ATOM 2182 CG GLU B 322 10.428 -15.519 -1.204 1.00 46.63 B C +ATOM 2183 CD GLU B 322 10.744 -16.691 -2.121 1.00 52.70 B C +ATOM 2184 OE1 GLU B 322 11.796 -17.343 -1.924 1.00 56.70 B O +ATOM 2185 OE2 GLU B 322 9.940 -16.956 -3.046 1.00 52.75 B O +ATOM 2186 N ASP B 323 10.902 -13.935 2.617 1.00 19.68 B N +ATOM 2187 CA ASP B 323 10.005 -14.070 3.760 1.00 20.83 B C +ATOM 2188 C ASP B 323 9.883 -12.814 4.622 1.00 17.07 B C +ATOM 2189 O ASP B 323 9.415 -12.879 5.758 1.00 17.67 B O +ATOM 2190 CB ASP B 323 10.398 -15.274 4.618 1.00 23.57 B C +ATOM 2191 CG ASP B 323 11.792 -15.153 5.209 1.00 27.25 B C +ATOM 2192 OD1 ASP B 323 12.377 -14.049 5.193 1.00 29.99 B O +ATOM 2193 OD2 ASP B 323 12.307 -16.178 5.691 1.00 29.67 B O +ATOM 2194 N ALA B 324 10.343 -11.685 4.092 1.00 10.12 B N +ATOM 2195 CA ALA B 324 10.231 -10.412 4.787 1.00 11.96 B C +ATOM 2196 C ALA B 324 8.770 -10.023 4.863 1.00 13.14 B C +ATOM 2197 O ALA B 324 8.091 -9.980 3.846 1.00 19.41 B O +ATOM 2198 CB ALA B 324 11.015 -9.338 4.065 1.00 6.92 B C +ATOM 2199 N THR B 325 8.290 -9.736 6.065 1.00 17.22 B N +ATOM 2200 CA THR B 325 6.891 -9.367 6.275 1.00 17.88 B C +ATOM 2201 C THR B 325 6.817 -7.877 6.635 1.00 18.44 B C +ATOM 2202 O THR B 325 6.883 -7.507 7.799 1.00 15.93 B O +ATOM 2203 CB THR B 325 6.284 -10.212 7.410 1.00 18.90 B C +ATOM 2204 OG1 THR B 325 6.916 -9.870 8.646 1.00 17.12 B O +ATOM 2205 CG2 THR B 325 6.521 -11.704 7.161 1.00 18.74 B C +ATOM 2206 N PRO B 326 6.679 -7.002 5.634 1.00 21.05 B N +ATOM 2207 CA PRO B 326 6.608 -5.552 5.869 1.00 21.13 B C +ATOM 2208 C PRO B 326 5.296 -5.084 6.475 1.00 20.02 B C +ATOM 2209 O PRO B 326 4.252 -5.692 6.242 1.00 18.53 B O +ATOM 2210 CB PRO B 326 6.795 -4.982 4.468 1.00 22.53 B C +ATOM 2211 CG PRO B 326 6.073 -5.974 3.623 1.00 22.05 B C +ATOM 2212 CD PRO B 326 6.482 -7.317 4.208 1.00 22.64 B C +ATOM 2213 N GLU B 327 5.355 -3.995 7.242 1.00 24.58 B N +ATOM 2214 CA GLU B 327 4.167 -3.407 7.863 1.00 23.75 B C +ATOM 2215 C GLU B 327 3.244 -2.911 6.751 1.00 25.79 B C +ATOM 2216 O GLU B 327 3.721 -2.502 5.694 1.00 32.16 B O +ATOM 2217 CB GLU B 327 4.561 -2.228 8.761 1.00 31.20 B C +ATOM 2218 CG GLU B 327 5.361 -2.587 10.017 1.00 35.47 B C +ATOM 2219 CD GLU B 327 4.495 -3.063 11.184 1.00 36.32 B C +ATOM 2220 OE1 GLU B 327 3.416 -3.654 10.950 1.00 39.16 B O +ATOM 2221 OE2 GLU B 327 4.901 -2.843 12.345 1.00 34.45 B O +ATOM 2222 N PRO B 328 1.913 -2.932 6.969 1.00 25.38 B N +ATOM 2223 CA PRO B 328 0.975 -2.468 5.936 1.00 24.27 B C +ATOM 2224 C PRO B 328 1.339 -1.094 5.346 1.00 27.39 B C +ATOM 2225 O PRO B 328 1.465 -0.099 6.079 1.00 25.11 B O +ATOM 2226 CB PRO B 328 -0.359 -2.441 6.684 1.00 22.12 B C +ATOM 2227 CG PRO B 328 -0.221 -3.610 7.625 1.00 18.46 B C +ATOM 2228 CD PRO B 328 1.184 -3.408 8.163 1.00 20.80 B C +ATOM 2229 N GLY B 329 1.556 -1.070 4.030 1.00 27.98 B N +ATOM 2230 CA GLY B 329 1.914 0.158 3.329 1.00 27.32 B C +ATOM 2231 C GLY B 329 3.302 0.728 3.591 1.00 26.27 B C +ATOM 2232 O GLY B 329 3.578 1.865 3.218 1.00 28.34 B O +ATOM 2233 N GLU B 330 4.169 -0.050 4.236 1.00 25.15 B N +ATOM 2234 CA GLU B 330 5.533 0.375 4.548 1.00 25.93 B C +ATOM 2235 C GLU B 330 6.360 0.495 3.273 1.00 31.66 B C +ATOM 2236 O GLU B 330 6.335 -0.393 2.415 1.00 33.92 B O +ATOM 2237 CB GLU B 330 6.176 -0.613 5.528 1.00 19.54 B C +ATOM 2238 CG GLU B 330 7.689 -0.731 5.480 1.00 16.22 B C +ATOM 2239 CD GLU B 330 8.194 -1.846 6.383 1.00 21.13 B C +ATOM 2240 OE1 GLU B 330 8.039 -1.710 7.619 1.00 25.44 B O +ATOM 2241 OE2 GLU B 330 8.734 -2.860 5.869 1.00 10.82 B O +ATOM 2242 N ASP B 331 7.076 1.610 3.149 1.00 34.38 B N +ATOM 2243 CA ASP B 331 7.907 1.869 1.976 1.00 35.30 B C +ATOM 2244 C ASP B 331 8.899 0.715 1.791 1.00 34.54 B C +ATOM 2245 O ASP B 331 9.527 0.264 2.753 1.00 40.30 B O +ATOM 2246 CB ASP B 331 8.656 3.203 2.140 1.00 34.87 B C +ATOM 2247 CG ASP B 331 9.222 3.742 0.822 1.00 36.40 B C +ATOM 2248 OD1 ASP B 331 10.234 3.197 0.320 1.00 36.25 B O +ATOM 2249 OD2 ASP B 331 8.670 4.734 0.299 1.00 31.41 B O +ATOM 2250 N PRO B 332 9.019 0.200 0.555 1.00 32.06 B N +ATOM 2251 CA PRO B 332 9.927 -0.905 0.215 1.00 28.45 B C +ATOM 2252 C PRO B 332 11.359 -0.662 0.678 1.00 23.33 B C +ATOM 2253 O PRO B 332 12.062 -1.597 1.047 1.00 24.77 B O +ATOM 2254 CB PRO B 332 9.849 -0.948 -1.310 1.00 28.94 B C +ATOM 2255 CG PRO B 332 8.431 -0.560 -1.570 1.00 30.27 B C +ATOM 2256 CD PRO B 332 8.209 0.592 -0.615 1.00 31.43 B C +ATOM 2257 N ARG B 333 11.779 0.601 0.645 1.00 26.87 B N +ATOM 2258 CA ARG B 333 13.133 0.993 1.029 1.00 25.95 B C +ATOM 2259 C ARG B 333 13.394 0.759 2.509 1.00 22.51 B C +ATOM 2260 O ARG B 333 14.509 0.388 2.898 1.00 19.15 B O +ATOM 2261 CB ARG B 333 13.395 2.457 0.681 1.00 29.43 B C +ATOM 2262 CG ARG B 333 13.587 2.736 -0.802 1.00 33.43 B C +ATOM 2263 CD ARG B 333 13.715 4.238 -1.061 1.00 34.49 B C +ATOM 2264 NE ARG B 333 12.443 4.924 -0.843 1.00 34.41 B N +ATOM 2265 CZ ARG B 333 12.313 6.218 -0.567 1.00 33.64 B C +ATOM 2266 NH1 ARG B 333 13.384 6.995 -0.469 1.00 34.87 B N +ATOM 2267 NH2 ARG B 333 11.104 6.725 -0.372 1.00 33.01 B N +ATOM 2268 N VAL B 334 12.372 0.999 3.330 1.00 19.78 B N +ATOM 2269 CA VAL B 334 12.468 0.736 4.767 1.00 14.35 B C +ATOM 2270 C VAL B 334 12.639 -0.772 4.949 1.00 9.68 B C +ATOM 2271 O VAL B 334 13.622 -1.217 5.539 1.00 11.88 B O +ATOM 2272 CB VAL B 334 11.225 1.248 5.561 1.00 9.95 B C +ATOM 2273 CG1 VAL B 334 11.452 1.102 7.059 1.00 3.34 B C +ATOM 2274 CG2 VAL B 334 10.930 2.700 5.230 1.00 3.23 B C +ATOM 2275 N THR B 335 11.733 -1.545 4.351 1.00 5.70 B N +ATOM 2276 CA THR B 335 11.800 -3.000 4.389 1.00 6.16 B C +ATOM 2277 C THR B 335 13.217 -3.521 4.147 1.00 9.05 B C +ATOM 2278 O THR B 335 13.735 -4.329 4.916 1.00 12.37 B O +ATOM 2279 CB THR B 335 10.895 -3.624 3.330 1.00 3.98 B C +ATOM 2280 OG1 THR B 335 9.598 -3.036 3.400 1.00 12.78 B O +ATOM 2281 CG2 THR B 335 10.758 -5.123 3.565 1.00 3.80 B C +ATOM 2282 N ARG B 336 13.854 -3.025 3.096 1.00 8.66 B N +ATOM 2283 CA ARG B 336 15.167 -3.510 2.712 1.00 10.22 B C +ATOM 2284 C ARG B 336 16.197 -3.167 3.780 1.00 10.10 B C +ATOM 2285 O ARG B 336 16.853 -4.049 4.333 1.00 17.03 B O +ATOM 2286 CB ARG B 336 15.546 -2.936 1.349 1.00 21.06 B C +ATOM 2287 CG ARG B 336 16.818 -3.499 0.747 1.00 27.89 B C +ATOM 2288 CD ARG B 336 16.961 -3.039 -0.699 1.00 29.22 B C +ATOM 2289 NE ARG B 336 18.320 -3.223 -1.199 1.00 28.16 B N +ATOM 2290 CZ ARG B 336 19.181 -2.227 -1.381 1.00 29.16 B C +ATOM 2291 NH1 ARG B 336 18.825 -0.980 -1.102 1.00 30.39 B N +ATOM 2292 NH2 ARG B 336 20.394 -2.471 -1.849 1.00 30.02 B N +ATOM 2293 N ALA B 337 16.270 -1.889 4.131 1.00 9.90 B N +ATOM 2294 CA ALA B 337 17.210 -1.411 5.136 1.00 8.50 B C +ATOM 2295 C ALA B 337 17.064 -2.085 6.495 1.00 8.23 B C +ATOM 2296 O ALA B 337 18.053 -2.300 7.192 1.00 14.42 B O +ATOM 2297 CB ALA B 337 17.081 0.086 5.289 1.00 13.06 B C +ATOM 2298 N LYS B 338 15.835 -2.390 6.898 1.00 9.81 B N +ATOM 2299 CA LYS B 338 15.642 -3.005 8.207 1.00 10.61 B C +ATOM 2300 C LYS B 338 15.987 -4.488 8.209 1.00 9.55 B C +ATOM 2301 O LYS B 338 16.552 -4.999 9.177 1.00 10.89 B O +ATOM 2302 CB LYS B 338 14.252 -2.710 8.793 1.00 5.36 B C +ATOM 2303 CG LYS B 338 13.069 -3.389 8.147 1.00 3.96 B C +ATOM 2304 CD LYS B 338 11.802 -2.894 8.832 1.00 12.96 B C +ATOM 2305 CE LYS B 338 10.624 -3.846 8.663 1.00 14.49 B C +ATOM 2306 NZ LYS B 338 9.426 -3.329 9.362 1.00 11.43 B N +ATOM 2307 N TYR B 339 15.706 -5.161 7.098 1.00 12.54 B N +ATOM 2308 CA TYR B 339 16.101 -6.555 6.939 1.00 12.16 B C +ATOM 2309 C TYR B 339 17.585 -6.722 6.649 1.00 13.84 B C +ATOM 2310 O TYR B 339 18.168 -7.756 6.965 1.00 19.14 B O +ATOM 2311 CB TYR B 339 15.238 -7.273 5.907 1.00 11.15 B C +ATOM 2312 CG TYR B 339 13.897 -7.705 6.468 1.00 11.28 B C +ATOM 2313 CD1 TYR B 339 13.763 -8.913 7.150 1.00 6.76 B C +ATOM 2314 CD2 TYR B 339 12.765 -6.899 6.328 1.00 13.39 B C +ATOM 2315 CE1 TYR B 339 12.537 -9.309 7.679 1.00 8.91 B C +ATOM 2316 CE2 TYR B 339 11.529 -7.286 6.848 1.00 13.01 B C +ATOM 2317 CZ TYR B 339 11.422 -8.491 7.522 1.00 11.76 B C +ATOM 2318 OH TYR B 339 10.203 -8.882 8.021 1.00 9.36 B O +ATOM 2319 N PHE B 340 18.220 -5.690 6.104 1.00 18.10 B N +ATOM 2320 CA PHE B 340 19.665 -5.754 5.910 1.00 16.80 B C +ATOM 2321 C PHE B 340 20.323 -5.784 7.271 1.00 13.11 B C +ATOM 2322 O PHE B 340 21.101 -6.684 7.589 1.00 18.26 B O +ATOM 2323 CB PHE B 340 20.195 -4.560 5.123 1.00 15.44 B C +ATOM 2324 CG PHE B 340 21.694 -4.551 4.990 1.00 15.78 B C +ATOM 2325 CD1 PHE B 340 22.360 -5.616 4.374 1.00 16.80 B C +ATOM 2326 CD2 PHE B 340 22.442 -3.478 5.469 1.00 15.32 B C +ATOM 2327 CE1 PHE B 340 23.754 -5.608 4.234 1.00 13.58 B C +ATOM 2328 CE2 PHE B 340 23.836 -3.458 5.338 1.00 12.96 B C +ATOM 2329 CZ PHE B 340 24.493 -4.522 4.718 1.00 11.75 B C +ATOM 2330 N ILE B 341 19.997 -4.789 8.080 1.00 10.07 B N +ATOM 2331 CA ILE B 341 20.570 -4.690 9.408 1.00 13.92 B C +ATOM 2332 C ILE B 341 20.381 -5.989 10.181 1.00 14.87 B C +ATOM 2333 O ILE B 341 21.289 -6.430 10.888 1.00 20.36 B O +ATOM 2334 CB ILE B 341 19.981 -3.512 10.178 1.00 13.35 B C +ATOM 2335 CG1 ILE B 341 20.321 -2.210 9.447 1.00 17.60 B C +ATOM 2336 CG2 ILE B 341 20.490 -3.504 11.611 1.00 17.12 B C +ATOM 2337 CD1 ILE B 341 19.686 -0.974 10.041 1.00 23.00 B C +ATOM 2338 N ARG B 342 19.215 -6.614 10.018 1.00 15.54 B N +ATOM 2339 CA ARG B 342 18.932 -7.886 10.677 1.00 6.74 B C +ATOM 2340 C ARG B 342 19.922 -8.933 10.197 1.00 8.52 B C +ATOM 2341 O ARG B 342 20.596 -9.588 11.000 1.00 5.70 B O +ATOM 2342 CB ARG B 342 17.525 -8.370 10.360 1.00 6.22 B C +ATOM 2343 CG ARG B 342 17.181 -9.653 11.088 1.00 11.52 B C +ATOM 2344 CD ARG B 342 15.897 -10.270 10.579 1.00 14.80 B C +ATOM 2345 NE ARG B 342 16.084 -10.883 9.268 1.00 19.84 B N +ATOM 2346 CZ ARG B 342 15.362 -11.902 8.799 1.00 20.36 B C +ATOM 2347 NH1 ARG B 342 14.400 -12.443 9.539 1.00 20.83 B N +ATOM 2348 NH2 ARG B 342 15.568 -12.344 7.564 1.00 19.71 B N +ATOM 2349 N ASP B 343 20.025 -9.063 8.876 1.00 7.40 B N +ATOM 2350 CA ASP B 343 20.884 -10.079 8.294 1.00 12.25 B C +ATOM 2351 C ASP B 343 22.368 -9.885 8.617 1.00 8.69 B C +ATOM 2352 O ASP B 343 23.114 -10.863 8.660 1.00 4.81 B O +ATOM 2353 CB ASP B 343 20.606 -10.256 6.789 1.00 16.72 B C +ATOM 2354 CG ASP B 343 19.203 -10.844 6.500 1.00 21.50 B C +ATOM 2355 OD1 ASP B 343 18.442 -11.169 7.447 1.00 17.90 B O +ATOM 2356 OD2 ASP B 343 18.854 -10.991 5.307 1.00 25.10 B O +ATOM 2357 N GLU B 344 22.784 -8.652 8.926 1.00 4.67 B N +ATOM 2358 CA GLU B 344 24.164 -8.426 9.376 1.00 13.92 B C +ATOM 2359 C GLU B 344 24.456 -9.193 10.672 1.00 17.77 B C +ATOM 2360 O GLU B 344 25.558 -9.727 10.858 1.00 22.63 B O +ATOM 2361 CB GLU B 344 24.483 -6.938 9.560 1.00 16.72 B C +ATOM 2362 CG GLU B 344 24.694 -6.148 8.270 1.00 24.38 B C +ATOM 2363 CD GLU B 344 25.876 -6.643 7.436 1.00 30.86 B C +ATOM 2364 OE1 GLU B 344 27.031 -6.285 7.747 1.00 33.15 B O +ATOM 2365 OE2 GLU B 344 25.653 -7.381 6.450 1.00 37.93 B O +ATOM 2366 N PHE B 345 23.460 -9.263 11.552 1.00 11.27 B N +ATOM 2367 CA PHE B 345 23.598 -9.995 12.808 1.00 7.08 B C +ATOM 2368 C PHE B 345 23.451 -11.497 12.648 1.00 2.72 B C +ATOM 2369 O PHE B 345 24.172 -12.258 13.292 1.00 2.00 B O +ATOM 2370 CB PHE B 345 22.613 -9.474 13.860 1.00 6.59 B C +ATOM 2371 CG PHE B 345 22.951 -8.107 14.370 1.00 4.12 B C +ATOM 2372 CD1 PHE B 345 22.544 -6.977 13.685 1.00 3.99 B C +ATOM 2373 CD2 PHE B 345 23.762 -7.954 15.483 1.00 4.02 B C +ATOM 2374 CE1 PHE B 345 22.950 -5.714 14.090 1.00 6.50 B C +ATOM 2375 CE2 PHE B 345 24.172 -6.703 15.895 1.00 5.94 B C +ATOM 2376 CZ PHE B 345 23.768 -5.578 15.195 1.00 6.28 B C +ATOM 2377 N LEU B 346 22.520 -11.931 11.803 1.00 2.00 B N +ATOM 2378 CA LEU B 346 22.280 -13.368 11.629 1.00 7.22 B C +ATOM 2379 C LEU B 346 23.475 -14.102 11.012 1.00 13.15 B C +ATOM 2380 O LEU B 346 23.680 -15.285 11.275 1.00 14.80 B O +ATOM 2381 CB LEU B 346 20.990 -13.633 10.850 1.00 9.51 B C +ATOM 2382 CG LEU B 346 19.677 -13.200 11.514 1.00 11.51 B C +ATOM 2383 CD1 LEU B 346 18.528 -13.335 10.539 1.00 12.83 B C +ATOM 2384 CD2 LEU B 346 19.412 -14.005 12.780 1.00 12.93 B C +ATOM 2385 N ARG B 347 24.274 -13.386 10.224 1.00 13.48 B N +ATOM 2386 CA ARG B 347 25.513 -13.926 9.688 1.00 20.11 B C +ATOM 2387 C ARG B 347 26.412 -14.377 10.825 1.00 19.84 B C +ATOM 2388 O ARG B 347 26.897 -15.500 10.832 1.00 26.72 B O +ATOM 2389 CB ARG B 347 26.218 -12.875 8.844 1.00 31.24 B C +ATOM 2390 CG ARG B 347 25.405 -12.457 7.645 1.00 43.34 B C +ATOM 2391 CD ARG B 347 25.983 -11.224 6.990 1.00 54.24 B C +ATOM 2392 NE ARG B 347 25.119 -10.760 5.908 1.00 63.16 B N +ATOM 2393 CZ ARG B 347 25.531 -10.021 4.882 1.00 67.78 B C +ATOM 2394 NH1 ARG B 347 26.806 -9.650 4.789 1.00 68.14 B N +ATOM 2395 NH2 ARG B 347 24.666 -9.669 3.941 1.00 71.06 B N +ATOM 2396 N ILE B 348 26.601 -13.498 11.801 1.00 18.85 B N +ATOM 2397 CA ILE B 348 27.371 -13.810 13.000 1.00 13.48 B C +ATOM 2398 C ILE B 348 26.731 -14.956 13.801 1.00 18.18 B C +ATOM 2399 O ILE B 348 27.403 -15.918 14.168 1.00 21.50 B O +ATOM 2400 CB ILE B 348 27.479 -12.570 13.916 1.00 12.59 B C +ATOM 2401 CG1 ILE B 348 28.120 -11.399 13.173 1.00 4.87 B C +ATOM 2402 CG2 ILE B 348 28.254 -12.889 15.195 1.00 16.73 B C +ATOM 2403 CD1 ILE B 348 28.401 -10.214 14.069 1.00 2.00 B C +ATOM 2404 N SER B 349 25.433 -14.853 14.068 1.00 21.16 B N +ATOM 2405 CA SER B 349 24.752 -15.834 14.905 1.00 21.59 B C +ATOM 2406 C SER B 349 24.709 -17.244 14.305 1.00 26.49 B C +ATOM 2407 O SER B 349 24.677 -18.235 15.039 1.00 30.42 B O +ATOM 2408 CB SER B 349 23.345 -15.345 15.307 1.00 20.72 B C +ATOM 2409 OG SER B 349 22.444 -15.287 14.211 1.00 18.82 B O +ATOM 2410 N THR B 350 24.725 -17.343 12.979 1.00 26.30 B N +ATOM 2411 CA THR B 350 24.697 -18.647 12.330 1.00 27.08 B C +ATOM 2412 C THR B 350 26.074 -19.295 12.180 1.00 27.25 B C +ATOM 2413 O THR B 350 26.175 -20.449 11.779 1.00 33.06 B O +ATOM 2414 CB THR B 350 23.993 -18.609 10.947 1.00 28.15 B C +ATOM 2415 OG1 THR B 350 24.460 -17.493 10.177 1.00 27.47 B O +ATOM 2416 CG2 THR B 350 22.482 -18.537 11.106 1.00 27.94 B C +ATOM 2417 N ALA B 351 27.126 -18.562 12.523 1.00 29.05 B N +ATOM 2418 CA ALA B 351 28.489 -19.045 12.293 1.00 30.05 B C +ATOM 2419 C ALA B 351 28.976 -20.077 13.301 1.00 33.31 B C +ATOM 2420 O ALA B 351 29.916 -20.828 13.027 1.00 33.88 B O +ATOM 2421 CB ALA B 351 29.457 -17.883 12.219 1.00 25.73 B C +ATOM 2422 N SER B 352 28.344 -20.106 14.468 1.00 35.39 B N +ATOM 2423 CA SER B 352 28.733 -21.007 15.543 1.00 34.72 B C +ATOM 2424 C SER B 352 27.584 -21.181 16.526 1.00 36.19 B C +ATOM 2425 O SER B 352 26.567 -20.483 16.437 1.00 37.02 B O +ATOM 2426 CB SER B 352 29.968 -20.461 16.260 1.00 33.27 B C +ATOM 2427 OG SER B 352 29.757 -19.129 16.689 1.00 33.83 B O +ATOM 2428 N GLY B 353 27.742 -22.108 17.462 1.00 35.07 B N +ATOM 2429 CA GLY B 353 26.686 -22.364 18.423 1.00 42.44 B C +ATOM 2430 C GLY B 353 26.379 -23.842 18.528 1.00 47.25 B C +ATOM 2431 O GLY B 353 26.025 -24.324 19.601 1.00 48.03 B O +ATOM 2432 N ASP B 354 26.483 -24.545 17.401 1.00 51.01 B N +ATOM 2433 CA ASP B 354 26.333 -26.000 17.354 1.00 52.56 B C +ATOM 2434 C ASP B 354 24.978 -26.447 17.910 1.00 50.00 B C +ATOM 2435 O ASP B 354 24.876 -27.485 18.578 1.00 48.78 B O +ATOM 2436 CB ASP B 354 27.486 -26.696 18.111 1.00 57.55 B C +ATOM 2437 CG ASP B 354 28.874 -26.151 17.730 1.00 62.68 B C +ATOM 2438 OD1 ASP B 354 29.071 -25.717 16.569 1.00 65.80 B O +ATOM 2439 OD2 ASP B 354 29.776 -26.158 18.602 1.00 62.54 B O +ATOM 2440 N GLY B 355 23.946 -25.649 17.642 1.00 42.36 B N +ATOM 2441 CA GLY B 355 22.620 -25.946 18.157 1.00 38.39 B C +ATOM 2442 C GLY B 355 22.491 -25.926 19.677 1.00 34.36 B C +ATOM 2443 O GLY B 355 21.534 -26.472 20.218 1.00 33.29 B O +ATOM 2444 N ARG B 356 23.452 -25.310 20.363 1.00 30.07 B N +ATOM 2445 CA ARG B 356 23.440 -25.229 21.824 1.00 32.07 B C +ATOM 2446 C ARG B 356 22.681 -23.985 22.304 1.00 29.29 B C +ATOM 2447 O ARG B 356 22.266 -23.895 23.467 1.00 21.22 B O +ATOM 2448 CB ARG B 356 24.872 -25.231 22.372 1.00 40.70 B C +ATOM 2449 CG ARG B 356 25.651 -26.507 22.072 1.00 52.00 B C +ATOM 2450 CD ARG B 356 27.109 -26.417 22.524 1.00 62.54 B C +ATOM 2451 NE ARG B 356 27.806 -27.704 22.389 1.00 74.53 B N +ATOM 2452 CZ ARG B 356 28.926 -28.039 23.035 1.00 79.21 B C +ATOM 2453 NH1 ARG B 356 29.508 -27.183 23.873 1.00 81.16 B N +ATOM 2454 NH2 ARG B 356 29.451 -29.250 22.875 1.00 79.70 B N +ATOM 2455 N HIS B 357 22.505 -23.032 21.395 1.00 22.37 B N +ATOM 2456 CA HIS B 357 21.780 -21.802 21.683 1.00 24.66 B C +ATOM 2457 C HIS B 357 21.387 -21.099 20.375 1.00 25.92 B C +ATOM 2458 O HIS B 357 22.005 -21.328 19.333 1.00 29.55 B O +ATOM 2459 CB HIS B 357 22.605 -20.887 22.597 1.00 22.93 B C +ATOM 2460 CG HIS B 357 23.882 -20.399 21.980 1.00 23.77 B C +ATOM 2461 ND1 HIS B 357 24.546 -19.282 22.437 1.00 23.62 B N +ATOM 2462 CD2 HIS B 357 24.610 -20.872 20.941 1.00 22.03 B C +ATOM 2463 CE1 HIS B 357 25.626 -19.085 21.706 1.00 26.06 B C +ATOM 2464 NE2 HIS B 357 25.689 -20.036 20.790 1.00 23.41 B N +ATOM 2465 N TYR B 358 20.364 -20.247 20.426 1.00 28.71 B N +ATOM 2466 CA TYR B 358 19.825 -19.626 19.212 1.00 31.95 B C +ATOM 2467 C TYR B 358 19.564 -18.116 19.361 1.00 29.47 B C +ATOM 2468 O TYR B 358 19.443 -17.607 20.480 1.00 26.92 B O +ATOM 2469 CB TYR B 358 18.529 -20.341 18.779 1.00 34.87 B C +ATOM 2470 CG TYR B 358 18.656 -21.846 18.583 1.00 40.34 B C +ATOM 2471 CD1 TYR B 358 19.208 -22.381 17.407 1.00 43.29 B C +ATOM 2472 CD2 TYR B 358 18.202 -22.738 19.562 1.00 40.76 B C +ATOM 2473 CE1 TYR B 358 19.298 -23.773 17.211 1.00 46.85 B C +ATOM 2474 CE2 TYR B 358 18.284 -24.127 19.380 1.00 45.72 B C +ATOM 2475 CZ TYR B 358 18.829 -24.643 18.203 1.00 49.30 B C +ATOM 2476 OH TYR B 358 18.870 -26.017 18.015 1.00 51.16 B O +ATOM 2477 N CYS B 359 19.475 -17.423 18.221 1.00 24.15 B N +ATOM 2478 CA CYS B 359 19.191 -15.984 18.159 1.00 18.43 B C +ATOM 2479 C CYS B 359 17.776 -15.739 17.621 1.00 17.59 B C +ATOM 2480 O CYS B 359 17.407 -16.255 16.562 1.00 22.11 B O +ATOM 2481 CB CYS B 359 20.216 -15.287 17.256 1.00 19.72 B C +ATOM 2482 SG CYS B 359 20.130 -13.468 17.180 1.00 14.46 B S +ATOM 2483 N TYR B 360 16.980 -14.972 18.359 1.00 10.94 B N +ATOM 2484 CA TYR B 360 15.604 -14.662 17.965 1.00 9.92 B C +ATOM 2485 C TYR B 360 15.499 -13.145 17.886 1.00 12.14 B C +ATOM 2486 O TYR B 360 15.449 -12.468 18.915 1.00 15.66 B O +ATOM 2487 CB TYR B 360 14.612 -15.204 18.999 1.00 10.74 B C +ATOM 2488 CG TYR B 360 14.809 -16.675 19.321 1.00 13.06 B C +ATOM 2489 CD1 TYR B 360 14.165 -17.662 18.575 1.00 7.60 B C +ATOM 2490 CD2 TYR B 360 15.651 -17.079 20.364 1.00 11.76 B C +ATOM 2491 CE1 TYR B 360 14.349 -19.016 18.849 1.00 6.45 B C +ATOM 2492 CE2 TYR B 360 15.845 -18.433 20.649 1.00 10.12 B C +ATOM 2493 CZ TYR B 360 15.185 -19.399 19.889 1.00 8.85 B C +ATOM 2494 OH TYR B 360 15.311 -20.740 20.205 1.00 8.16 B O +ATOM 2495 N PRO B 361 15.468 -12.594 16.660 1.00 10.62 B N +ATOM 2496 CA PRO B 361 15.381 -11.158 16.383 1.00 8.02 B C +ATOM 2497 C PRO B 361 13.970 -10.576 16.345 1.00 5.32 B C +ATOM 2498 O PRO B 361 13.005 -11.284 16.099 1.00 10.30 B O +ATOM 2499 CB PRO B 361 16.057 -11.055 15.019 1.00 12.72 B C +ATOM 2500 CG PRO B 361 15.556 -12.283 14.328 1.00 11.60 B C +ATOM 2501 CD PRO B 361 15.585 -13.365 15.403 1.00 12.77 B C +ATOM 2502 N HIS B 362 13.874 -9.270 16.564 1.00 7.07 B N +ATOM 2503 CA HIS B 362 12.602 -8.552 16.558 1.00 8.99 B C +ATOM 2504 C HIS B 362 12.857 -7.093 16.216 1.00 13.22 B C +ATOM 2505 O HIS B 362 13.833 -6.506 16.668 1.00 17.80 B O +ATOM 2506 CB HIS B 362 11.959 -8.573 17.943 1.00 8.35 B C +ATOM 2507 CG HIS B 362 11.531 -9.928 18.402 1.00 11.38 B C +ATOM 2508 ND1 HIS B 362 10.263 -10.422 18.177 1.00 10.88 B N +ATOM 2509 CD2 HIS B 362 12.185 -10.873 19.118 1.00 11.29 B C +ATOM 2510 CE1 HIS B 362 10.154 -11.614 18.738 1.00 14.56 B C +ATOM 2511 NE2 HIS B 362 11.305 -11.910 19.315 1.00 14.26 B N +ATOM 2512 N PHE B 363 11.948 -6.490 15.469 1.00 10.13 B N +ATOM 2513 CA PHE B 363 12.044 -5.072 15.174 1.00 12.98 B C +ATOM 2514 C PHE B 363 11.322 -4.305 16.288 1.00 16.53 B C +ATOM 2515 O PHE B 363 10.139 -4.560 16.558 1.00 14.81 B O +ATOM 2516 CB PHE B 363 11.404 -4.792 13.812 1.00 11.25 B C +ATOM 2517 CG PHE B 363 12.041 -5.542 12.685 1.00 4.51 B C +ATOM 2518 CD1 PHE B 363 13.376 -5.311 12.348 1.00 4.24 B C +ATOM 2519 CD2 PHE B 363 11.313 -6.477 11.959 1.00 2.00 B C +ATOM 2520 CE1 PHE B 363 13.977 -6.006 11.289 1.00 8.27 B C +ATOM 2521 CE2 PHE B 363 11.900 -7.180 10.897 1.00 2.00 B C +ATOM 2522 CZ PHE B 363 13.225 -6.947 10.561 1.00 4.94 B C +ATOM 2523 N THR B 364 12.025 -3.386 16.949 1.00 10.52 B N +ATOM 2524 CA THR B 364 11.420 -2.696 18.071 1.00 15.47 B C +ATOM 2525 C THR B 364 11.612 -1.198 18.127 1.00 18.71 B C +ATOM 2526 O THR B 364 12.432 -0.608 17.408 1.00 19.56 B O +ATOM 2527 CB THR B 364 11.853 -3.274 19.439 1.00 15.61 B C +ATOM 2528 OG1 THR B 364 13.230 -2.966 19.692 1.00 21.11 B O +ATOM 2529 CG2 THR B 364 11.662 -4.776 19.485 1.00 15.10 B C +ATOM 2530 N CYS B 365 10.801 -0.597 18.990 1.00 16.52 B N +ATOM 2531 CA CYS B 365 10.881 0.810 19.315 1.00 11.43 B C +ATOM 2532 C CYS B 365 10.672 0.882 20.817 1.00 10.57 B C +ATOM 2533 O CYS B 365 9.549 0.774 21.308 1.00 6.86 B O +ATOM 2534 CB CYS B 365 9.808 1.597 18.588 1.00 10.55 B C +ATOM 2535 SG CYS B 365 10.071 3.360 18.696 1.00 19.84 B S +ATOM 2536 N ALA B 366 11.780 1.033 21.531 1.00 7.24 B N +ATOM 2537 CA ALA B 366 11.814 1.013 22.981 1.00 6.29 B C +ATOM 2538 C ALA B 366 10.994 2.102 23.635 1.00 14.16 B C +ATOM 2539 O ALA B 366 10.575 1.952 24.791 1.00 16.94 B O +ATOM 2540 CB ALA B 366 13.234 1.074 23.459 1.00 10.58 B C +ATOM 2541 N VAL B 367 10.793 3.208 22.918 1.00 11.47 B N +ATOM 2542 CA VAL B 367 9.966 4.304 23.419 1.00 11.45 B C +ATOM 2543 C VAL B 367 8.474 4.110 23.121 1.00 12.52 B C +ATOM 2544 O VAL B 367 7.661 4.976 23.423 1.00 15.77 B O +ATOM 2545 CB VAL B 367 10.422 5.677 22.875 1.00 8.99 B C +ATOM 2546 CG1 VAL B 367 11.783 6.031 23.414 1.00 9.64 B C +ATOM 2547 CG2 VAL B 367 10.404 5.698 21.353 1.00 12.10 B C +ATOM 2548 N ASP B 368 8.115 2.977 22.528 1.00 13.67 B N +ATOM 2549 CA ASP B 368 6.721 2.708 22.196 1.00 17.55 B C +ATOM 2550 C ASP B 368 6.169 1.616 23.116 1.00 18.68 B C +ATOM 2551 O ASP B 368 6.446 0.428 22.922 1.00 13.41 B O +ATOM 2552 CB ASP B 368 6.591 2.301 20.722 1.00 18.61 B C +ATOM 2553 CG ASP B 368 5.151 2.317 20.225 1.00 20.83 B C +ATOM 2554 OD1 ASP B 368 4.237 1.808 20.923 1.00 22.73 B O +ATOM 2555 OD2 ASP B 368 4.935 2.836 19.115 1.00 22.92 B O +ATOM 2556 N THR B 369 5.378 2.031 24.103 1.00 16.89 B N +ATOM 2557 CA THR B 369 4.831 1.119 25.098 1.00 18.37 B C +ATOM 2558 C THR B 369 4.076 -0.072 24.505 1.00 16.09 B C +ATOM 2559 O THR B 369 4.254 -1.198 24.967 1.00 23.34 B O +ATOM 2560 CB THR B 369 3.931 1.862 26.130 1.00 21.31 B C +ATOM 2561 OG1 THR B 369 4.694 2.884 26.785 1.00 24.63 B O +ATOM 2562 CG2 THR B 369 3.372 0.895 27.184 1.00 14.43 B C +ATOM 2563 N GLU B 370 3.254 0.155 23.485 1.00 11.89 B N +ATOM 2564 CA GLU B 370 2.479 -0.946 22.913 1.00 16.08 B C +ATOM 2565 C GLU B 370 3.352 -1.926 22.119 1.00 15.20 B C +ATOM 2566 O GLU B 370 3.071 -3.122 22.071 1.00 14.39 B O +ATOM 2567 CB GLU B 370 1.316 -0.429 22.063 1.00 20.09 B C +ATOM 2568 CG GLU B 370 0.391 -1.533 21.551 1.00 28.63 B C +ATOM 2569 CD GLU B 370 -0.198 -2.408 22.668 1.00 38.70 B C +ATOM 2570 OE1 GLU B 370 -0.376 -1.922 23.815 1.00 42.53 B O +ATOM 2571 OE2 GLU B 370 -0.503 -3.590 22.389 1.00 41.35 B O +ATOM 2572 N ASN B 371 4.415 -1.403 21.515 1.00 10.33 B N +ATOM 2573 CA ASN B 371 5.383 -2.202 20.774 1.00 13.85 B C +ATOM 2574 C ASN B 371 6.135 -3.133 21.733 1.00 12.19 B C +ATOM 2575 O ASN B 371 6.315 -4.312 21.447 1.00 8.10 B O +ATOM 2576 CB ASN B 371 6.370 -1.277 20.045 1.00 15.55 B C +ATOM 2577 CG ASN B 371 7.204 -2.002 19.001 1.00 20.15 B C +ATOM 2578 OD1 ASN B 371 8.225 -2.617 19.316 1.00 19.30 B O +ATOM 2579 ND2 ASN B 371 6.788 -1.905 17.738 1.00 23.92 B N +ATOM 2580 N ILE B 372 6.532 -2.605 22.888 1.00 15.40 B N +ATOM 2581 CA ILE B 372 7.316 -3.370 23.856 1.00 15.28 B C +ATOM 2582 C ILE B 372 6.434 -4.331 24.660 1.00 14.65 B C +ATOM 2583 O ILE B 372 6.894 -5.371 25.131 1.00 16.22 B O +ATOM 2584 CB ILE B 372 8.183 -2.426 24.748 1.00 14.80 B C +ATOM 2585 CG1 ILE B 372 9.081 -1.577 23.858 1.00 14.61 B C +ATOM 2586 CG2 ILE B 372 9.093 -3.209 25.689 1.00 15.10 B C +ATOM 2587 CD1 ILE B 372 9.966 -2.404 22.900 1.00 13.47 B C +ATOM 2588 N ARG B 373 5.151 -4.006 24.757 1.00 16.64 B N +ATOM 2589 CA ARG B 373 4.168 -4.891 25.376 1.00 13.58 B C +ATOM 2590 C ARG B 373 3.908 -6.085 24.452 1.00 6.18 B C +ATOM 2591 O ARG B 373 3.783 -7.210 24.913 1.00 9.11 B O +ATOM 2592 CB ARG B 373 2.871 -4.121 25.640 1.00 22.24 B C +ATOM 2593 CG ARG B 373 1.753 -4.931 26.287 1.00 29.72 B C +ATOM 2594 CD ARG B 373 0.467 -4.110 26.405 1.00 36.31 B C +ATOM 2595 NE ARG B 373 -0.622 -4.918 26.955 1.00 47.86 B N +ATOM 2596 CZ ARG B 373 -1.832 -5.052 26.406 1.00 54.04 B C +ATOM 2597 NH1 ARG B 373 -2.140 -4.424 25.272 1.00 56.36 B N +ATOM 2598 NH2 ARG B 373 -2.727 -5.857 26.973 1.00 54.39 B N +ATOM 2599 N ARG B 374 3.844 -5.835 23.146 1.00 4.39 B N +ATOM 2600 CA ARG B 374 3.639 -6.897 22.157 1.00 4.33 B C +ATOM 2601 C ARG B 374 4.823 -7.860 22.036 1.00 2.99 B C +ATOM 2602 O ARG B 374 4.676 -9.073 22.168 1.00 9.04 B O +ATOM 2603 CB ARG B 374 3.340 -6.310 20.784 1.00 2.00 B C +ATOM 2604 CG ARG B 374 2.860 -7.354 19.788 1.00 9.44 B C +ATOM 2605 CD ARG B 374 2.717 -6.799 18.368 1.00 15.80 B C +ATOM 2606 NE ARG B 374 4.012 -6.496 17.768 1.00 20.36 B N +ATOM 2607 CZ ARG B 374 4.434 -5.271 17.461 1.00 32.08 B C +ATOM 2608 NH1 ARG B 374 3.661 -4.207 17.684 1.00 32.66 B N +ATOM 2609 NH2 ARG B 374 5.657 -5.105 16.967 1.00 36.98 B N +ATOM 2610 N VAL B 375 5.997 -7.310 21.771 1.00 8.29 B N +ATOM 2611 CA VAL B 375 7.202 -8.110 21.594 1.00 9.01 B C +ATOM 2612 C VAL B 375 7.575 -8.873 22.869 1.00 9.19 B C +ATOM 2613 O VAL B 375 8.022 -10.015 22.802 1.00 17.25 B O +ATOM 2614 CB VAL B 375 8.374 -7.237 21.083 1.00 5.65 B C +ATOM 2615 CG1 VAL B 375 9.643 -8.045 20.931 1.00 2.00 B C +ATOM 2616 CG2 VAL B 375 7.994 -6.583 19.763 1.00 2.00 B C +ATOM 2617 N PHE B 376 7.351 -8.271 24.031 1.00 6.35 B N +ATOM 2618 CA PHE B 376 7.710 -8.932 25.275 1.00 5.93 B C +ATOM 2619 C PHE B 376 6.778 -10.076 25.602 1.00 2.50 B C +ATOM 2620 O PHE B 376 7.208 -11.108 26.097 1.00 13.44 B O +ATOM 2621 CB PHE B 376 7.780 -7.963 26.449 1.00 8.28 B C +ATOM 2622 CG PHE B 376 8.199 -8.617 27.735 1.00 11.95 B C +ATOM 2623 CD1 PHE B 376 9.536 -8.916 27.971 1.00 12.00 B C +ATOM 2624 CD2 PHE B 376 7.250 -8.975 28.696 1.00 14.34 B C +ATOM 2625 CE1 PHE B 376 9.926 -9.562 29.146 1.00 17.17 B C +ATOM 2626 CE2 PHE B 376 7.629 -9.626 29.882 1.00 11.31 B C +ATOM 2627 CZ PHE B 376 8.963 -9.919 30.106 1.00 14.05 B C +ATOM 2628 N ASN B 377 5.493 -9.888 25.349 1.00 5.60 B N +ATOM 2629 CA ASN B 377 4.525 -10.954 25.577 1.00 3.39 B C +ATOM 2630 C ASN B 377 4.779 -12.147 24.643 1.00 9.14 B C +ATOM 2631 O ASN B 377 4.657 -13.304 25.043 1.00 16.33 B O +ATOM 2632 CB ASN B 377 3.109 -10.419 25.396 1.00 4.56 B C +ATOM 2633 CG ASN B 377 2.687 -9.463 26.504 1.00 13.07 B C +ATOM 2634 OD1 ASN B 377 1.570 -8.952 26.474 1.00 19.57 B O +ATOM 2635 ND2 ASN B 377 3.567 -9.217 27.483 1.00 13.28 B N +ATOM 2636 N ASP B 378 5.183 -11.855 23.412 1.00 11.27 B N +ATOM 2637 CA ASP B 378 5.486 -12.879 22.422 1.00 6.25 B C +ATOM 2638 C ASP B 378 6.760 -13.670 22.767 1.00 11.37 B C +ATOM 2639 O ASP B 378 7.080 -14.655 22.101 1.00 7.37 B O +ATOM 2640 CB ASP B 378 5.617 -12.223 21.049 1.00 9.82 B C +ATOM 2641 CG ASP B 378 5.631 -13.229 19.916 1.00 12.14 B C +ATOM 2642 OD1 ASP B 378 4.728 -14.081 19.866 1.00 18.40 B O +ATOM 2643 OD2 ASP B 378 6.549 -13.176 19.075 1.00 15.20 B O +ATOM 2644 N CYS B 379 7.483 -13.248 23.806 1.00 12.22 B N +ATOM 2645 CA CYS B 379 8.680 -13.971 24.237 1.00 11.85 B C +ATOM 2646 C CYS B 379 8.487 -14.776 25.504 1.00 15.97 B C +ATOM 2647 O CYS B 379 9.262 -15.695 25.776 1.00 17.57 B O +ATOM 2648 CB CYS B 379 9.861 -13.033 24.420 1.00 11.82 B C +ATOM 2649 SG CYS B 379 10.249 -12.093 22.954 1.00 11.91 B S +ATOM 2650 N ARG B 380 7.451 -14.454 26.273 1.00 24.42 B N +ATOM 2651 CA ARG B 380 7.211 -15.148 27.540 1.00 27.48 B C +ATOM 2652 C ARG B 380 7.256 -16.670 27.439 1.00 26.94 B C +ATOM 2653 O ARG B 380 7.726 -17.331 28.362 1.00 31.97 B O +ATOM 2654 CB ARG B 380 5.919 -14.681 28.214 1.00 30.01 B C +ATOM 2655 CG ARG B 380 5.968 -13.237 28.723 1.00 39.01 B C +ATOM 2656 CD ARG B 380 4.708 -12.864 29.535 1.00 46.45 B C +ATOM 2657 NE ARG B 380 3.473 -12.961 28.749 1.00 53.30 B N +ATOM 2658 CZ ARG B 380 2.305 -12.419 29.095 1.00 55.72 B C +ATOM 2659 NH1 ARG B 380 2.185 -11.735 30.219 1.00 56.03 B N +ATOM 2660 NH2 ARG B 380 1.248 -12.551 28.306 1.00 57.03 B N +ATOM 2661 N ASP B 381 6.836 -17.217 26.299 1.00 27.47 B N +ATOM 2662 CA ASP B 381 6.846 -18.668 26.110 1.00 22.68 B C +ATOM 2663 C ASP B 381 8.218 -19.292 25.868 1.00 17.69 B C +ATOM 2664 O ASP B 381 8.547 -20.287 26.511 1.00 20.23 B O +ATOM 2665 CB ASP B 381 5.828 -19.115 25.052 1.00 24.02 B C +ATOM 2666 CG ASP B 381 4.370 -18.973 25.528 1.00 28.17 B C +ATOM 2667 OD1 ASP B 381 4.139 -18.738 26.732 1.00 29.35 B O +ATOM 2668 OD2 ASP B 381 3.446 -19.109 24.698 1.00 25.64 B O +ATOM 2669 N ILE B 382 9.017 -18.735 24.956 1.00 14.35 B N +ATOM 2670 CA ILE B 382 10.363 -19.283 24.719 1.00 11.70 B C +ATOM 2671 C ILE B 382 11.233 -19.111 25.935 1.00 11.31 B C +ATOM 2672 O ILE B 382 12.098 -19.936 26.192 1.00 19.03 B O +ATOM 2673 CB ILE B 382 11.145 -18.672 23.526 1.00 7.92 B C +ATOM 2674 CG1 ILE B 382 10.670 -17.272 23.201 1.00 11.40 B C +ATOM 2675 CG2 ILE B 382 11.231 -19.630 22.364 1.00 2.00 B C +ATOM 2676 CD1 ILE B 382 11.812 -16.306 23.044 1.00 21.15 B C +ATOM 2677 N ILE B 383 11.042 -18.022 26.665 1.00 11.30 B N +ATOM 2678 CA ILE B 383 11.788 -17.830 27.909 1.00 15.02 B C +ATOM 2679 C ILE B 383 11.489 -18.965 28.907 1.00 14.67 B C +ATOM 2680 O ILE B 383 12.389 -19.468 29.575 1.00 16.60 B O +ATOM 2681 CB ILE B 383 11.486 -16.455 28.536 1.00 10.73 B C +ATOM 2682 CG1 ILE B 383 11.909 -15.335 27.576 1.00 4.45 B C +ATOM 2683 CG2 ILE B 383 12.170 -16.326 29.887 1.00 14.00 B C +ATOM 2684 CD1 ILE B 383 11.465 -13.958 27.991 1.00 2.00 B C +ATOM 2685 N GLN B 384 10.229 -19.383 28.986 1.00 20.51 B N +ATOM 2686 CA GLN B 384 9.858 -20.514 29.827 1.00 28.84 B C +ATOM 2687 C GLN B 384 10.517 -21.783 29.308 1.00 26.82 B C +ATOM 2688 O GLN B 384 11.058 -22.563 30.085 1.00 27.46 B O +ATOM 2689 CB GLN B 384 8.333 -20.690 29.903 1.00 38.25 B C +ATOM 2690 CG GLN B 384 7.609 -19.557 30.650 1.00 48.66 B C +ATOM 2691 CD GLN B 384 6.117 -19.826 30.883 1.00 52.75 B C +ATOM 2692 OE1 GLN B 384 5.714 -20.260 31.965 1.00 54.81 B O +ATOM 2693 NE2 GLN B 384 5.295 -19.539 29.878 1.00 52.93 B N +ATOM 2694 N ARG B 385 10.489 -21.964 27.992 1.00 28.20 B N +ATOM 2695 CA ARG B 385 11.094 -23.127 27.344 1.00 29.72 B C +ATOM 2696 C ARG B 385 12.579 -23.212 27.640 1.00 31.65 B C +ATOM 2697 O ARG B 385 13.081 -24.280 27.985 1.00 35.34 B O +ATOM 2698 CB ARG B 385 10.883 -23.070 25.832 1.00 32.49 B C +ATOM 2699 CG ARG B 385 9.439 -23.186 25.394 1.00 33.18 B C +ATOM 2700 CD ARG B 385 9.209 -24.494 24.673 1.00 37.37 B C +ATOM 2701 NE ARG B 385 7.919 -24.496 23.994 1.00 41.92 B N +ATOM 2702 CZ ARG B 385 7.604 -25.287 22.971 1.00 44.69 B C +ATOM 2703 NH1 ARG B 385 8.490 -26.157 22.492 1.00 41.93 B N +ATOM 2704 NH2 ARG B 385 6.395 -25.199 22.421 1.00 47.11 B N +ATOM 2705 N MET B 386 13.269 -22.077 27.518 1.00 31.39 B N +ATOM 2706 CA MET B 386 14.710 -21.980 27.753 1.00 30.49 B C +ATOM 2707 C MET B 386 15.089 -22.326 29.193 1.00 32.55 B C +ATOM 2708 O MET B 386 16.161 -22.866 29.448 1.00 34.56 B O +ATOM 2709 CB MET B 386 15.218 -20.575 27.424 1.00 26.17 B C +ATOM 2710 CG MET B 386 15.098 -20.158 25.966 1.00 23.06 B C +ATOM 2711 SD MET B 386 15.612 -18.436 25.711 1.00 17.91 B S +ATOM 2712 CE MET B 386 15.166 -18.139 24.030 1.00 15.36 B C +ATOM 2713 N HIS B 387 14.203 -21.988 30.124 1.00 36.39 B N +ATOM 2714 CA HIS B 387 14.408 -22.218 31.552 1.00 40.65 B C +ATOM 2715 C HIS B 387 14.281 -23.705 31.911 1.00 42.38 B C +ATOM 2716 O HIS B 387 14.987 -24.199 32.791 1.00 40.83 B O +ATOM 2717 CB HIS B 387 13.398 -21.378 32.338 1.00 47.47 B C +ATOM 2718 CG HIS B 387 13.605 -21.382 33.818 1.00 53.33 B C +ATOM 2719 ND1 HIS B 387 12.693 -21.933 34.697 1.00 54.32 B N +ATOM 2720 CD2 HIS B 387 14.588 -20.850 34.584 1.00 51.86 B C +ATOM 2721 CE1 HIS B 387 13.101 -21.733 35.937 1.00 51.84 B C +ATOM 2722 NE2 HIS B 387 14.249 -21.077 35.895 1.00 52.10 B N +ATOM 2723 N LEU B 388 13.355 -24.398 31.245 1.00 45.19 B N +ATOM 2724 CA LEU B 388 13.148 -25.842 31.415 1.00 44.62 B C +ATOM 2725 C LEU B 388 14.217 -26.602 30.637 1.00 46.40 B C +ATOM 2726 O LEU B 388 14.521 -27.754 30.946 1.00 47.03 B O +ATOM 2727 CB LEU B 388 11.767 -26.269 30.896 1.00 43.92 B C +ATOM 2728 CG LEU B 388 10.495 -25.670 31.505 1.00 43.80 B C +ATOM 2729 CD1 LEU B 388 9.277 -26.087 30.690 1.00 41.34 B C +ATOM 2730 CD2 LEU B 388 10.332 -26.057 32.970 1.00 40.73 B C +ATOM 2731 N ARG B 389 14.738 -25.963 29.589 1.00 47.95 B N +ATOM 2732 CA ARG B 389 15.827 -26.510 28.783 1.00 45.22 B C +ATOM 2733 C ARG B 389 17.138 -26.387 29.586 1.00 50.29 B C +ATOM 2734 O ARG B 389 18.163 -26.963 29.219 1.00 52.00 B O +ATOM 2735 CB ARG B 389 15.909 -25.768 27.442 1.00 41.84 B C +ATOM 2736 CG ARG B 389 16.764 -26.430 26.385 1.00 39.78 B C +ATOM 2737 CD ARG B 389 16.217 -27.789 25.977 1.00 38.42 B C +ATOM 2738 NE ARG B 389 17.202 -28.556 25.213 1.00 40.02 B N +ATOM 2739 CZ ARG B 389 17.030 -29.814 24.805 1.00 42.62 B C +ATOM 2740 NH1 ARG B 389 15.901 -30.458 25.083 1.00 43.65 B N +ATOM 2741 NH2 ARG B 389 17.994 -30.432 24.130 1.00 40.05 B N +ATOM 2742 N GLN B 390 17.078 -25.655 30.700 1.00 51.37 B N +ATOM 2743 CA GLN B 390 18.198 -25.524 31.627 1.00 52.12 B C +ATOM 2744 C GLN B 390 18.029 -26.432 32.845 1.00 56.10 B C +ATOM 2745 O GLN B 390 18.733 -26.264 33.839 1.00 57.33 B O +ATOM 2746 CB GLN B 390 18.332 -24.085 32.127 1.00 53.72 B C +ATOM 2747 CG GLN B 390 18.863 -23.078 31.130 1.00 55.09 B C +ATOM 2748 CD GLN B 390 19.118 -21.716 31.772 1.00 57.42 B C +ATOM 2749 OE1 GLN B 390 18.576 -21.394 32.842 1.00 56.63 B O +ATOM 2750 NE2 GLN B 390 19.949 -20.911 31.123 1.00 58.99 B N +ATOM 2751 N TYR B 391 17.081 -27.362 32.790 1.00 59.28 B N +ATOM 2752 CA TYR B 391 16.832 -28.261 33.919 1.00 64.07 B C +ATOM 2753 C TYR B 391 16.571 -29.682 33.418 1.00 61.96 B C +ATOM 2754 O TYR B 391 17.234 -30.157 32.496 1.00 61.92 B O +ATOM 2755 CB TYR B 391 15.643 -27.759 34.757 1.00 70.48 B C +ATOM 2756 CG TYR B 391 15.621 -28.249 36.199 1.00 75.14 B C +ATOM 2757 CD1 TYR B 391 15.071 -29.494 36.533 1.00 75.21 B C +ATOM 2758 CD2 TYR B 391 16.150 -27.466 37.231 1.00 77.44 B C +ATOM 2759 CE1 TYR B 391 15.048 -29.948 37.865 1.00 77.05 B C +ATOM 2760 CE2 TYR B 391 16.132 -27.909 38.566 1.00 78.48 B C +ATOM 2761 CZ TYR B 391 15.580 -29.151 38.874 1.00 78.54 B C +ATOM 2762 OH TYR B 391 15.558 -29.594 40.184 1.00 76.46 B O +TER 2763 TYR B 391 +HETATM 5649 PG GSP B 395 23.771 3.114 28.499 1.00 31.02 B P +HETATM 5650 O3B GSP B 395 22.490 3.507 27.479 1.00 27.33 B O +HETATM 5651 S1G GSP B 395 24.913 4.552 28.304 1.00 33.60 B S +HETATM 5652 O2G GSP B 395 23.188 2.934 29.852 1.00 36.45 B O +HETATM 5653 O3G GSP B 395 24.469 1.931 27.980 1.00 30.05 B O +HETATM 5654 PB GSP B 395 21.125 2.638 27.167 1.00 20.78 B P +HETATM 5655 O1B GSP B 395 21.492 1.513 26.256 1.00 21.10 B O +HETATM 5656 O2B GSP B 395 20.410 2.313 28.409 1.00 18.46 B O +HETATM 5657 PA GSP B 395 18.945 4.476 26.783 1.00 17.23 B P +HETATM 5658 O1A GSP B 395 17.972 3.521 27.383 1.00 26.47 B O +HETATM 5659 O2A GSP B 395 19.298 5.729 27.508 1.00 15.26 B O +HETATM 5660 O3A GSP B 395 20.302 3.684 26.315 1.00 19.46 B O +HETATM 5661 O5' GSP B 395 18.488 4.859 25.269 1.00 16.83 B O +HETATM 5662 C5' GSP B 395 19.151 6.020 24.720 1.00 12.78 B C +HETATM 5663 C4' GSP B 395 18.214 7.148 24.354 1.00 13.32 B C +HETATM 5664 O4' GSP B 395 17.522 6.809 23.185 1.00 10.05 B O +HETATM 5665 C3' GSP B 395 17.142 7.628 25.323 1.00 18.37 B C +HETATM 5666 O3' GSP B 395 17.053 9.014 25.133 1.00 22.57 B O +HETATM 5667 C2' GSP B 395 15.874 7.039 24.698 1.00 18.43 B C +HETATM 5668 O2' GSP B 395 14.651 7.707 25.019 1.00 18.18 B O +HETATM 5669 C1' GSP B 395 16.146 7.012 23.232 1.00 12.44 B C +HETATM 5670 N9 GSP B 395 15.618 5.789 22.602 1.00 12.17 B N +HETATM 5671 C8 GSP B 395 15.785 4.472 22.960 1.00 9.48 B C +HETATM 5672 N7 GSP B 395 15.155 3.676 22.151 1.00 9.80 B N +HETATM 5673 C5 GSP B 395 14.542 4.482 21.210 1.00 3.49 B C +HETATM 5674 C6 GSP B 395 13.757 4.152 20.081 1.00 7.63 B C +HETATM 5675 O6 GSP B 395 13.399 3.062 19.647 1.00 10.93 B O +HETATM 5676 N1 GSP B 395 13.387 5.261 19.385 1.00 9.53 B N +HETATM 5677 C2 GSP B 395 13.722 6.532 19.715 1.00 6.92 B C +HETATM 5678 N2 GSP B 395 13.361 7.458 18.860 1.00 8.62 B N +HETATM 5679 N3 GSP B 395 14.442 6.858 20.779 1.00 8.88 B N +HETATM 5680 C4 GSP B 395 14.820 5.773 21.476 1.00 8.07 B C +END diff --git a/tests/test_libligand.py b/tests/test_libligand.py index d484281f82..8078c19914 100644 --- a/tests/test_libligand.py +++ b/tests/test_libligand.py @@ -7,9 +7,13 @@ import shutil from haddock.libs.libligand import ( identify_unknown_hetatms, + extract_ligand, run_prodrg, _remove_nbonds, _sanitize_atom_names, + _used_cofactor_separators, + _unsupported_metal_symbols, + _demetalise_atom, ) from haddock.core.supported_molecules import supported_HETATM from . import golden_data as GOLDEN_DATA @@ -33,6 +37,15 @@ def protlig_complex_pdb(): yield dst +@pytest.fixture +def azs_complex_pdb(): + src = Path(GOLDEN_DATA, "1AZS_l_u.pdb") + with tempfile.TemporaryDirectory() as tmpdir: + dst = Path(tmpdir, "1AZS_l_u.pdb") + shutil.copy(src, dst) + yield dst + + @pytest.fixture def protein_pdb(): src = Path(GOLDEN_DATA, "protein.pdb") @@ -82,14 +95,196 @@ def test_run_prodrg_with_relative_output_dir(ligand_pdb, tmp_path, monkeypatch): assert par.exists() -def test_run_prodrg_fails_on_complex(protlig_complex_pdb, tmp_path): +def test_run_prodrg_fails_on_complex(azs_complex_pdb, tmp_path): """run_prodrg raises RuntimeError when given a protein-ligand complex. prodrg only accepts small molecule inputs; passing a full complex causes it to abort with 'Too many lines of text in input'. """ with pytest.raises(RuntimeError): - run_prodrg(protlig_complex_pdb, tmp_path) + run_prodrg(azs_complex_pdb, tmp_path) + + +def test_extract_ligand_keeps_only_selected_residues(azs_complex_pdb, tmp_path): + """extract_ligand strips everything except the requested residues.""" + dest = tmp_path / "ligand_only.pdb" + out = extract_ligand(azs_complex_pdb, ["GSP"], dest) + assert out == dest + lines = dest.read_text().splitlines() + atom_lines = [ln for ln in lines if ln.startswith(("ATOM ", "HETATM"))] + assert atom_lines # at least one ligand atom was kept + assert all(ln[17:20].strip() == "GSP" for ln in atom_lines) + # no leftover protein residues + assert identify_unknown_hetatms(dest) == ["GSP"] + + +def test_unsupported_metal_symbols(): + """Metal symbols are flagged; prodrg-supported halides are not.""" + metals = _unsupported_metal_symbols() + assert "PB" in metals # lead -> mislabelling to fix + assert "CL" not in metals # chlorine -> prodrg supports it + assert "BR" not in metals # bromine -> prodrg supports it + + +def test_demetalise_atom_fixes_mislabeled_metal(): + """A phosphate PB mislabelled as lead is collapsed back to phosphorus.""" + metals = _unsupported_metal_symbols() + # CNS writes the beta-phosphorus with element "PB" and the name shifted to + # the two-letter-element column. + line = ( + "ATOM 3437 PB GSP B 395 " + "-0.953 3.951 3.655 1.00 15.00 B PB \n" + ) + assert line[76:78] == "PB" # precondition: mislabelled + fixed = _demetalise_atom(line, metals) + assert fixed[76:78] == " P" # element collapsed to first character + assert fixed[12:16] == " PB " # name re-justified to 1-letter-element column + assert fixed[17:20] == "GSP" # residue name preserved + + +def test_demetalise_atom_keeps_halogen(): + """A genuine chlorine atom is left untouched (prodrg supports Cl).""" + metals = _unsupported_metal_symbols() + line = ( + "ATOM 3437 CL LIG B 395 " + "-0.953 3.951 3.655 1.00 15.00 B CL \n" + ) + assert _demetalise_atom(line, metals) == line + + +def test_extract_ligand_demetalises_mislabeled_atom(tmp_path): + """extract_ligand corrects a metal-mislabelled ligand atom.""" + pdb = tmp_path / "mislabeled.pdb" + pdb.write_text( + "ATOM 3437 PB GSP B 395 " + "-0.953 3.951 3.655 1.00 15.00 B PB \n" + "END\n" + ) + dest = tmp_path / "ligand_only.pdb" + extract_ligand(pdb, ["GSP"], dest) + atom_lines = [ + ln + for ln in dest.read_text().splitlines() + if ln.startswith(("ATOM ", "HETATM")) + ] + assert len(atom_lines) == 1 + assert atom_lines[0][76:78] == " P" + assert atom_lines[0][12:16] == " PB " + + +def test_extract_ligand_keeps_single_copy(tmp_path): + """Only the first copy of a repeated ligand residue is kept.""" + pdb = tmp_path / "multi_copy.pdb" + pdb.write_text( + "ATOM 1 C1 LIG A 284 0.000 0.000 0.000 1.00 0.00 A C\n" + "ATOM 2 C2 LIG A 284 1.000 0.000 0.000 1.00 0.00 A C\n" + "ATOM 3 C1 LIG A 285 0.000 0.000 0.000 1.00 0.00 A C\n" + "ATOM 4 C2 LIG A 285 1.000 0.000 0.000 1.00 0.00 A C\n" + "END\n" + ) + dest = tmp_path / "ligand_only.pdb" + extract_ligand(pdb, ["LIG"], dest) + atom_lines = [ + ln + for ln in dest.read_text().splitlines() + if ln.startswith(("ATOM ", "HETATM")) + ] + assert len(atom_lines) == 2 + assert all(ln[21:27] == "A 284 " for ln in atom_lines) + + +def test_run_prodrg_on_complex_with_ligand_resnames(azs_complex_pdb, tmp_path): + """run_prodrg succeeds on a complex when the ligand residues are given. + + The ligand is extracted from the surrounding protein before prodrg runs, + which is the fix for feeding a full system to prodrg. + """ + top, par = run_prodrg(azs_complex_pdb, tmp_path, ligand_resnames=["GSP"]) + assert top.exists() + assert par.exists() + assert "MASS" in top.read_text() + assert "BOND" in par.read_text() + assert "NBONds" not in par.read_text() + + +def test_run_prodrg_concatenates_multiple_ligands(tmp_path, monkeypatch): + """Each distinct ligand runs prodrg once; the outputs are concatenated.""" + pdb = tmp_path / "two_ligands.pdb" + pdb.write_text( + "ATOM 1 C1 LGA A 284 0.000 0.000 0.000 1.00 0.00 A C\n" + "ATOM 2 C1 LGB A 285 0.000 0.000 0.000 1.00 0.00 A C\n" + "END\n" + ) + + calls: list[tuple[str, object]] = [] + + def fake_single(ligand_pdb, cnssep=None): + resname = ligand_pdb.stem + calls.append((resname, cnssep)) + return (f"TOP {resname}", f"PAR {resname}") + + monkeypatch.setattr("haddock.libs.libligand._run_prodrg_single", fake_single) + + top, par = run_prodrg(pdb, tmp_path, ligand_resnames=["LGA", "LGB"]) + + # prodrg is invoked once per distinct ligand + assert [c[0] for c in calls] == ["LGA", "LGB"] + # each ligand gets a distinct CNSSEP character that avoids the cofactor ones + seps = [c[1] for c in calls] + assert len(set(seps)) == len(seps) + assert not (set(seps) & _used_cofactor_separators()) + # both ligand topologies/parameters are concatenated + assert "TOP LGA" in top.read_text() and "TOP LGB" in top.read_text() + assert "PAR LGA" in par.read_text() and "PAR LGB" in par.read_text() + + +def test_run_prodrg_single_ligand_uses_cofactor_safe_cnssep(tmp_path, monkeypatch): + """A single ligand also gets a cofactor-safe CNSSEP separator.""" + pdb = tmp_path / "one.pdb" + pdb.write_text( + "ATOM 1 C1 LGA A 284 0.000 0.000 0.000 1.00 0.00 A C\n" + "END\n" + ) + + seps: list[object] = [] + + def fake_single(ligand_pdb, cnssep=None): + seps.append(cnssep) + return ("TOP", "PAR") + + monkeypatch.setattr("haddock.libs.libligand._run_prodrg_single", fake_single) + + run_prodrg(pdb, tmp_path, ligand_resnames=["LGA"]) + assert len(seps) == 1 + assert seps[0] is not None + assert seps[0] not in _used_cofactor_separators() + + +def test_run_prodrg_deduplicates_ligand_resnames(tmp_path, monkeypatch): + """A repeated residue name only triggers a single prodrg run.""" + pdb = tmp_path / "dup.pdb" + pdb.write_text( + "ATOM 1 C1 LGA A 284 0.000 0.000 0.000 1.00 0.00 A C\n" + "END\n" + ) + + calls: list[str] = [] + + def fake_single(ligand_pdb, cnssep=None): + calls.append(ligand_pdb.stem) + return ("TOP", "PAR") + + monkeypatch.setattr("haddock.libs.libligand._run_prodrg_single", fake_single) + + run_prodrg(pdb, tmp_path, ligand_resnames=["LGA", "LGA"]) + assert calls == ["LGA"] + + +def test_used_cofactor_separators_excludes_known_chars(): + """The cofactor separator set reflects the atom types in cofactors.top.""" + seps = _used_cofactor_separators() + # cofactors.top atom types use these separators (2nd character) + assert {"A", "C", "F", "G", "N"} <= seps def test_remove_nbonds_removes_block():