diff --git a/.gitignore b/.gitignore index 25ca7930a..69b687423 100644 --- a/.gitignore +++ b/.gitignore @@ -32,6 +32,8 @@ rugnux_anomalous*/ # Test fixtures are checked in deliberately; add them with an explicit path. !tests/** +# The timing benchmark's start models: public AlphaFold DB predictions (no measured cell, no sample) +!tools/battery/models/AF-*-model_v*.cif # CMake configures GitInfo.cpp.in into the BINARY dir; a copy here is only ever the residue of an # in-source configure, and a stale one shipped a wrong version string once already. diff --git a/THIRD_PARTY_NOTICES.md b/THIRD_PARTY_NOTICES.md index 1d8abcc25..add5fc01d 100644 --- a/THIRD_PARTY_NOTICES.md +++ b/THIRD_PARTY_NOTICES.md @@ -72,6 +72,18 @@ These live in the source tree (see the path) rather than being fetched; traccc a | [xbflash.qspi](https://github.com/Xilinx/XRT) | `tools/xbflash.qspi/` | Xilinx / AMD | Apache-2.0 | [xbflash-qspi.txt](licenses/xbflash-qspi.txt) | | [wingetopt](https://github.com/alex85k/wingetopt) | `tools/wingetopt/` | Todd C. Miller; The NetBSD Foundation | ISC AND BSD-2-Clause | [wingetopt.txt](licenses/wingetopt.txt) | +## Data files in the repository + +Not code and not linked into any binary: input files of the battery's timing benchmark +(`tools/battery/timing.json`), kept verbatim as downloaded. + +| Component | Path | Copyright | License (SPDX) | License text | +|---|---|---|---|---| +| [AlphaFold Protein Structure Database](https://alphafold.ebi.ac.uk/) predictions AF-P68082-F1 and AF-P62894-F1 (v6), with their predicted aligned error | `tools/battery/models/` | DeepMind Technologies Limited; EMBL-EBI | CC-BY-4.0 | [alphafold-db.txt](licenses/alphafold-db.txt) | + +The benchmark's third start model is made at run time from the deposited coordinates of PDB entry +4NWV, downloaded from the RCSB PDB (PDB data are CC0 1.0); nothing of it is committed. + ## Runtime libraries and SDKs (shipped in binaries, not in the source tree) | Component | Used by | License | Notice | diff --git a/docs/ACKNOWLEDGEMENT.md b/docs/ACKNOWLEDGEMENT.md index 9a4afd7d4..722b3e894 100644 --- a/docs/ACKNOWLEDGEMENT.md +++ b/docs/ACKNOWLEDGEMENT.md @@ -616,6 +616,20 @@ J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov an "The Protein Data Bank" (2000), Nucleic Acids Res. 28, 235-242 [doi:10.1093/nar/28.1.235](https://doi.org/10.1093/nar/28.1.235). +**The [AlphaFold Protein Structure Database](https://alphafold.ebi.ac.uk/)** (EMBL-EBI and Google +DeepMind) supplies the start models of the battery's timing benchmark: the predictions of horse +myoglobin (AF-P68082-F1) and bovine cytochrome c (AF-P62894-F1), model version 6, with their predicted +aligned error, kept unmodified in `tools/battery/models/` under CC BY 4.0. J. Jumper, R. Evans, +A. Pritzel et al., "Highly accurate protein structure prediction with AlphaFold" (2021), Nature 596, +583-589 [doi:10.1038/s41586-021-03819-2](https://doi.org/10.1038/s41586-021-03819-2); M. Varadi, +S. Anyango, M. Deshpande et al., "AlphaFold Protein Structure Database: massively expanding the +structural coverage of protein-sequence space with high-accuracy models" (2022), Nucleic Acids Res. 50, +D439-D444 [doi:10.1093/nar/gkab1061](https://doi.org/10.1093/nar/gkab1061); M. Varadi, D. Bertoni, +P. Magana et al., "AlphaFold Protein Structure Database in 2024: providing structure coverage for over +214 million protein sequences" (2024), Nucleic Acids Res. 52, D368-D375 +[doi:10.1093/nar/gkad1011](https://doi.org/10.1093/nar/gkad1011). Its third start model is the +deposited model of PDB entry 4NWV, moved away from its place. + ## Generative AI usage declaration Large language models were used extensively in developing this code. Jungfraujoch development was diff --git a/licenses/COLLECT.sh b/licenses/COLLECT.sh index fbafa1861..772ff0748 100644 --- a/licenses/COLLECT.sh +++ b/licenses/COLLECT.sh @@ -84,6 +84,9 @@ copy_license pegtl.txt gemmi_gph/gemmi/third_party/tao/LICENSE copy_license xbflash-qspi.txt tools/xbflash.qspi/LICENSE copy_license wingetopt.txt tools/wingetopt/LICENSE +# --- Data files in the repository -------------------------------------------------------------- +copy_license alphafold-db.txt tools/battery/models/LICENSE.txt + # --- Runtime SDK license texts, copied from their system install (best effort) --------------- # These come from outside the build tree; the committed copies are authoritative if absent here. copy_license Qt6-LGPL-3.0.txt /usr/share/common-licenses/LGPL-3 diff --git a/licenses/alphafold-db.txt b/licenses/alphafold-db.txt new file mode 100644 index 000000000..33c0ab6d8 --- /dev/null +++ b/licenses/alphafold-db.txt @@ -0,0 +1,429 @@ +AlphaFold Protein Structure Database predictions (tools/battery/models/) + + AF-P68082-F1-model_v6.cif, AF-P68082-F1-predicted_aligned_error_v6.json + myoglobin, Equus caballus (UniProt P68082), model version 6 + AF-P62894-F1-model_v6.cif, AF-P62894-F1-predicted_aligned_error_v6.json + cytochrome c, Bos taurus (UniProt P62894), model version 6 + +Source: AlphaFold Protein Structure Database, https://alphafold.ebi.ac.uk/ (EMBL-EBI and Google +DeepMind), downloaded 2026-10-15 from https://alphafold.ebi.ac.uk/files/. The files are unmodified. + +Licence: Creative Commons Attribution 4.0 International (CC BY 4.0), +https://creativecommons.org/licenses/by/4.0/ - the full legal code follows below. + +Please cite: J. Jumper et al., "Highly accurate protein structure prediction with AlphaFold" (2021), +Nature 596, 583-589, doi:10.1038/s41586-021-03819-2; M. Varadi et al., "AlphaFold Protein Structure +Database: massively expanding the structural coverage of protein-sequence space with high-accuracy +models" (2022), Nucleic Acids Res. 50, D439-D444, doi:10.1093/nar/gkab1061; M. Varadi et al., +"AlphaFold Protein Structure Database in 2024: providing structure coverage for over 214 million +protein sequences" (2024), Nucleic Acids Res. 52, D368-D375, doi:10.1093/nar/gkad1011. + +The notice each model file carries (_pdbx_data_usage), verbatim: + +ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. 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Except for the limited purpose of indicating that +material is shared under a Creative Commons public license or as +otherwise permitted by the Creative Commons policies published at +creativecommons.org/policies, Creative Commons does not authorize the +use of the trademark "Creative Commons" or any other trademark or logo +of Creative Commons without its prior written consent including, +without limitation, in connection with any unauthorized modifications +to any of its public licenses or any other arrangements, +understandings, or agreements concerning use of licensed material. For +the avoidance of doubt, this paragraph does not form part of the +public licenses. + +Creative Commons may be contacted at creativecommons.org. + diff --git a/tools/battery/README.md b/tools/battery/README.md index 2233fbcbc..01a89a18a 100644 --- a/tools/battery/README.md +++ b/tools/battery/README.md @@ -231,7 +231,8 @@ export `JFJOCH_BATTERY_SITE=/data/battery/site.json`. A relative `manifest` path is resolved against `tools/battery/`. `gpulock` is a command that `rugnux` is prefixed with under `--gpulock`. At PSI it is a wrapper script that queues for one of the shared GPU slots. Set it to `null` if you have no such wrapper. `pdb_cache` (optional) is where -the deposited models and their metadata are cached for `--model` and the REFMAC check. +the deposited models and their metadata are cached for `--model` and the REFMAC check. `baseline_timing` +(optional) is the timing run (`battery.py timing`, below) a new timing run is reported against. `cod_cache` (optional, default `/data/battery/cod_cache`) caches the small molecules' COD structures, and `shelxl` (optional; else `shelxl` on `PATH`, e.g. from CCP4) is the SHELXL the small-molecule check calls - without one the check is skipped and says so. @@ -248,6 +249,7 @@ $B run --rugnux $R --tier ci # 29 sets every recent relea $B nullmodel --rugnux $R # the wrong-model null on its own (CI's second step) $B run --rugnux $R --only 5reo,lyso_ref # named sets $B run --rugnux $R --arm private # the private arm, on its own +$B timing --rugnux $R # the timing benchmark: 3 sets placed by MR (below) ``` Useful options: @@ -346,6 +348,74 @@ at the top of the report; the sets' own rows in `results.json` are those of the and exits with status 1 when a pair failed. It adds 30 rugnux runs, about 6 minutes of rugnux on the RTX 5080 (measured: 6.1 min of WALL_TIME). +### The timing benchmark + +`battery.py timing` is the run to repeat on every machine rugnux is measured on (the workstation, the +4x T4 server, a GB10, a Windows laptop, a Mac): three sets, each started from a model it has to place +by molecular replacement, so one run times the whole pipeline - reading, indexing, integration, +scaling, the space-group search, MR and model validation - and says whether its answers are right. + +``` +$B timing --rugnux $R [--gpulock] [--threads N] [--label L] [--baseline RUN|none] +``` + +| set | arm | start model (`--model`) | reference model it is checked against | +|---|---|---|---| +| `myob_x10sa` | inhouse | AlphaFold DB AF-P68082-F1 v6 (horse myoglobin, UniProt P68082), `models/` | 4DC8 | +| `cytc_x10sa` | inhouse | AlphaFold DB AF-P62894-F1 v6 (bovine cytochrome c, UniProt P62894), `models/` | `reference_model.cif` beside the data | +| `4nwv` | open | the deposited 4NWV, strict NCS expanded (45 chains), turned 30 deg about (0.36, 0.48, 0.80) through its centroid and shifted (12, -18, 25) A | 4NWV as deposited | + +The two predictions are committed in `models/` exactly as the AlphaFold DB serves them, each with its +predicted aligned error under its own name, which rugnux finds beside the model and cuts the +prediction into rigid domains by. They are CC BY 4.0 (`models/LICENSE.txt`, `THIRD_PARTY_NOTICES.md`). +The moved 4NWV is not committed (10 MB): the runner makes it from the deposited coordinates in the +site's `pdb_cache` (fetched from the RCSB on first use, like every open-arm model) into the set's work +directory as `4nwv_moved.cif.gz`, with the transform in `timing.json`. That is far outside what the +rigid body corrects, so the model is rejected as read and MR places it. Each set otherwise runs the +battery's own command for its arm (above), so a timing run needs nothing beyond what the battery +needs, and a machine needs only those three dataset directories under its data roots +(`inhouse/myob_x10sa`, `inhouse/cytc_x10sa`, `open/4nwv`) and the usual site config. + +A set passes when every check holds (`timing.py`; thresholds in `timing.json`): + +| check | passes when | +|---|---| +| `space_group` | the battery's own verdict passes: lattice and space group against the reference, by the scorer's rules (the hand excepted) | +| `placed` | `MODEL_PLACEMENT` is `MR`: molecular replacement placed the model, and the R-factors, maps and model written are of that placement | +| `mr_group` | `MR_SPACE_GROUP` is the expected group, hand included (P 1 21 1, P 32 2 1, I 2 2 2): a model decides the hand | +| `r_free` | `R_FREE` at most 0.50 for the predictions and 0.35 for 4NWV. Measured: 0.44 (myoglobin, AlphaFold), 0.315 (4NWV after MR); the reference models placed by the rigid body give 0.246, 0.356 and 0.297; a random structure 0.586 | +| `confirmed` | `CC_MODEL_CONFIRMED_TO_D_MIN` is not `NONE`: some shell's CC(model, data) clears rugnux's empirical null | +| `placement_cc` | the placed model `p_model.pdb` has the reference model's intensities: the correlation of the two models' \|F\|^2, each shell normalised to its mean, 10-4 A, the best over the changes of basis the two lattices allow, is at least 0.30. \|F\| is the same for every origin and every symmetry copy, so this needs no superposition. Measured: 0.55 (myoglobin, AlphaFold against 4DC8: 0.9 A apart as models), 0.90 (cytochrome c), 0.96 (4NWV); a wrong placement 0.01-0.04, the cytochrome c placement relabelled to the other hand 0.18 | + +`placement_cc` is independent of rugnux's own scores and is what catches a placement rugnux reports +as right: the myoglobin placement turned by 30 deg in a copy of its work directory, with rugnux's +report unchanged, fails it at 0.035, and the moved 4NWV start model at 0.011. A wrong model +(the cytochrome c prediction on the myoglobin data) is not placed by rugnux and fails `placed`. + +The run is an ordinary run directory (`manifest.json`, `results.json`, `report.md`), so `list`, +`table`, `compare` and `keep` work on it. Each row carries `bench_verdict`, `bench_reason`, +`bench_checks` (`{check: [ok, value, limit]}`), `mr_seconds`, `mr_decision` and `steps` (seconds per +rugnux step, from the `TIMING step` lines of `p_log.txt`); the report opens with a **Timing benchmark** +section (the checks per set, then the step times), and the console prints both. `wall_s` is rugnux's +own WALL_TIME. The run exits with status 1 when a set failed a check or crashed. Its report is compared +against the site's `baseline_timing` (a timing run; none by default). As everywhere, `--gpulock` +marks the timing "NOT a reference": run it with the machine to itself when the numbers are the point. + +On another machine: Python 3.9+ with `gemmi` and `numpy` (`pip install gemmi numpy`), a site config +whose data roots hold the three directories and whose `gpulock` is `null`, and the command above. +macOS runs it as Linux does. Windows has no process groups and no `flock`, which a timing run does not +need; run it as `python -X utf8 tools\battery\battery.py ...` (the report and the console table are +UTF-8), with `--rugnux` naming `rugnux.exe` (the run directory keeps its own copy, so any DLL it needs +must be found on `PATH`). Neither has been tried yet. + +Measured on the workstation (RTX 5080, rc175): myoglobin 10 s, cytochrome c 13 s, 4NWV 106 s +(of which MR 34 s and model validation 8 s; about 16 GB peak resident memory, the most of the +three by far). **cytochrome c fails today**: the prediction is a monomer and the crystal holds +three copies related by a pseudo-translation; MR places three copies in both P 32 2 1 (R-free 0.427) +and P 31 2 1 (0.437), the margin is under the 0.03 it needs to choose, and so it places neither +(`MR_DECISION= UNDECIDED`). The battery's own three-copy reference model, given to `--mr`, decides +the hand at once. The set stays in the benchmark and fails until MR can decide this case. + ### Stress: hunting crashes that do not reproduce One rugnux process runs several GPU users at once (image workers on every card, the space-group diff --git a/tools/battery/battery.py b/tools/battery/battery.py index 61b8ac115..b04a8a029 100644 --- a/tools/battery/battery.py +++ b/tools/battery/battery.py @@ -19,6 +19,11 @@ Usage (README.md in this directory is the full guide): the wrong-model null on its own, in a run directory of its own: exit 1 if a pair failed (CI runs it as its own step, after run --tier ci --no-nullmodel) + battery.py timing --rugnux BIN [--label L] [--build-dir DIR] [--gpulock] [--threads N] [--baseline RUN|none] + the timing benchmark (timing.json): myob_x10sa and cytc_x10sa + from their AlphaFold DB models, 4nwv from its deposited model + moved away, all placed by molecular replacement; checks each + answer and prints wall and step times; exit 1 if one is wrong battery.py keep RUN --as workstation|server copy a finished open/inhouse run's report.md, results.json and manifest.json into results/// (committed); refuses a private run @@ -58,7 +63,6 @@ A run that did not finish is never compared or reported on unless asked (--allow import argparse import concurrent.futures import datetime -import fcntl import hashlib import json import os @@ -81,6 +85,7 @@ import score # noqa: E402 import model_check # noqa: E402 the deposited model (--model); REFMAC check (--model-check) import nullmodel # noqa: E402 a wrong --model changes nothing and is recognised as wrong import shelx_check # noqa: E402 SHELXL refinement of a small molecule's COD structure +import timing # noqa: E402 the timing benchmark: three sets placed by molecular replacement import depdata_check # noqa: E402 our merge vs the depositor's data, shell by shell PDB_ID = re.compile(r"^[0-9][A-Za-z0-9]{3}$") @@ -341,7 +346,10 @@ def run_logged(cmd, wd, timeout, env=None): return None finally: if proc.poll() is None: - os.killpg(proc.pid, signal.SIGKILL) + if hasattr(os, "killpg"): + os.killpg(proc.pid, signal.SIGKILL) + else: # Windows: no process groups + proc.kill() proc.wait() @@ -397,6 +405,11 @@ def run_one(run_dir, binary, e, opts): meta, row["model_note"] = deposited_model(e, opts) if meta: row["model"], row["rfree_deposited"] = meta["xyz"], meta["rfree"] + reference = row["model"] + if e.get("timing"): + # the timing benchmark: rugnux starts from a model it has to place, and the set's own model + # (above) is the reference the placement is checked against + row["model"] = timing.start_model(e["timing"]["start"], wd, opts["pdb_cache"]) cmd = command(binary, e, opts, row["model"]) row["cmd"] = " ".join(cmd) t0 = time.time() @@ -417,7 +430,9 @@ def run_one(run_dir, binary, e, opts): row["wall_s"] = row["rugnux_wall_s"] if row["rugnux_wall_s"] is not None else row["elapsed_s"] if row["rfree"] and row["rfree_deposited"]: row["rfree_ratio"] = round(row["rfree"] / row["rfree_deposited"], 4) - if e["reference"] == "deposition" and row["model"] and os.path.exists(os.path.join(wd, "p.mtz")): + if e.get("timing"): + row.update(timing.check(e["timing"], row, wd, reference)) + elif e["reference"] == "deposition" and row["model"] and os.path.exists(os.path.join(wd, "p.mtz")): row.update(depdata_check.check_set(wd, e["id"], opts["pdb_cache"])) if opts["model_check"] and e["arm"] == "open": row.update(check_model(e, wd)) @@ -551,6 +566,7 @@ def run_sets(site, sets, arms, binary_src, build_dir, label, opts, subset, basel report.check_baseline(baseline, private) lock_fh = None if lock: + import fcntl # POSIX only; a subset run (and Windows) takes no lock os.makedirs(os.path.dirname(lock), exist_ok=True) lock_fh = open(lock, "w") try: @@ -564,7 +580,8 @@ def run_sets(site, sets, arms, binary_src, build_dir, label, opts, subset, basel run_dir = os.path.join(opts["runs_root"], f"{stamp}_{info['git']}_{label}" + ("_private" if private else "")) os.makedirs(run_dir) # never reuse or overwrite a run directory - binary = os.path.join(run_dir, "bin", "rugnux") + # rugnux.exe keeps its extension, which Windows needs to run it + binary = os.path.join(run_dir, "bin", "rugnux" + os.path.splitext(binary_src)[1]) os.makedirs(os.path.dirname(binary)) shutil.copy2(binary_src, binary) info.update(copied_from=os.path.realpath(binary_src), sha256=sha256(binary)) @@ -694,6 +711,32 @@ def cmd_nullmodel(a, site): ", ".join(f"{r['set']} --model {r['model']} ({r['reason']})" for r in bad)) +def cmd_timing(a, site): + """The timing benchmark (timing.json): its three sets, each with --model , + in a run directory of its own; prints the checks and the step times, exits 1 when a set failed.""" + sets = [] + for t in timing.load(): + e = select(site, [t["arm"]], t["set"], None)[0] + e["timing"] = t + sets.append(e) + opts = {"threads": a.threads, "timeout": a.timeout, "model_check": False, + "pdb_cache": site.get("pdb_cache") or model_check.DEFAULT_CACHE, + "cod_cache": site.get("cod_cache") or shelx_check.DEFAULT_CACHE, "shelxl": None, + "gpulock": site["gpulock"] if a.gpulock else None, "extra_args": a.extra.split(), + "runs_root": a.runs_root or site["runs_root"], "nullmodel": False} + if a.gpulock and not site.get("gpulock"): + sys.exit("--gpulock: the site config names no gpulock") + baseline = None if a.baseline == "none" else a.baseline or site.get("baseline_timing") + run_dir = run_sets(site, sets, sorted({e["arm"] for e in sets}), a.rugnux, a.build_dir, a.label or "timing", + opts, "timing benchmark", baseline) + res = json.load(open(os.path.join(run_dir, "results.json"))) + print("\n" + timing.console(res), flush=True) + bad = [r for r in res if r.get("bench_verdict") != "pass" or r["verdict"] == "crash"] + if bad: + sys.exit(f"timing benchmark: {len(bad)} of {len(res)} sets failed: " + + "; ".join(f"{r['set']} ({r.get('bench_reason') or r.get('reason')})" for r in bad)) + + KEPT_ROOT = os.path.join(HERE, "results") KEPT_FILES = ("report.md", "results.json", "manifest.json") PUBLIC_ARMS = {"open", "inhouse"} @@ -1092,6 +1135,20 @@ def main(): nm.add_argument("--timeout", type=int, default=10800, help="per rugnux run, in s") nm.add_argument("--runs-root") + tb = sub.add_parser("timing", help="the timing benchmark: three sets placed by molecular replacement, " + "checked and timed per step (timing.json); fail on any wrong answer") + tb.add_argument("--rugnux", required=True) + tb.add_argument("--label", help="short name, part of the run directory's name (default: timing)") + tb.add_argument("--build-dir", help="build tree whose CMakeCache.txt records the flags") + tb.add_argument("--gpulock", action="store_true", + help="queue each rugnux behind the site's GPU lock (timing is then not a reference)") + tb.add_argument("--threads", type=int, default=0, help="-N for rugnux (default: its own choice)") + tb.add_argument("--timeout", type=int, default=10800, help="per rugnux run, in s") + tb.add_argument("--extra", default="", help="extra rugnux arguments, applied to every set") + tb.add_argument("--baseline", help="earlier timing run to report the delta against (default: the " + "site's baseline_timing; 'none' for no delta)") + tb.add_argument("--runs-root") + kp = sub.add_parser("keep", help="copy a run's report.md, results.json and manifest.json into " "results/// (open and inhouse runs only)") kp.add_argument("run") @@ -1171,7 +1228,7 @@ def main(): report.SHELXL = shelx_check.find_shelxl(site.get("shelxl")) report.MANIFESTS = {arm: {e["id"]: e for e in load_sets(site, arm)} for arm, cfg in site["arms"].items() if os.path.exists(cfg["manifest"])} - {"run": cmd_run, "nullmodel": cmd_nullmodel, "keep": cmd_keep, "stress": cmd_stress, "list": cmd_list, "compare": cmd_compare, "table": cmd_table, "report": cmd_report, + {"run": cmd_run, "nullmodel": cmd_nullmodel, "timing": cmd_timing, "keep": cmd_keep, "stress": cmd_stress, "list": cmd_list, "compare": cmd_compare, "table": cmd_table, "report": cmd_report, "abort": cmd_abort, "recheck": cmd_recheck, "discover": cmd_discover, "refs": cmd_refs, "remap": cmd_remap}[a.cmd](a, site) diff --git a/tools/battery/models/AF-P62894-F1-model_v6.cif b/tools/battery/models/AF-P62894-F1-model_v6.cif new file mode 100644 index 000000000..e98994a72 --- /dev/null +++ b/tools/battery/models/AF-P62894-F1-model_v6.cif @@ -0,0 +1,1596 @@ +data_AF-P62894-F1 +# +_entry.id AF-P62894-F1 +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +"Jumper, John" 1 +"Evans, Richard" 2 +"Pritzel, Alexander" 3 +"Green, Tim" 4 +"Figurnov, Michael" 5 +"Ronneberger, Olaf" 6 +"Tunyasuvunakool, Kathryn" 7 +"Bates, Russ" 8 +"Zidek, Augustin" 9 +"Potapenko, Anna" 10 +"Bridgland, Alex" 11 +"Meyer, Clemens" 12 +"Kohl, Simon A. A." 13 +"Ballard, Andrew J." 14 +"Cowie, Andrew" 15 +"Romera-Paredes, Bernardino" 16 +"Nikolov, Stanislav" 17 +"Jain, Rishub" 18 +"Adler, Jonas" 19 +"Back, Trevor" 20 +"Petersen, Stig" 21 +"Reiman, David" 22 +"Clancy, Ellen" 23 +"Zielinski, Michal" 24 +"Steinegger, Martin" 25 +"Pacholska, Michalina" 26 +"Berghammer, Tamas" 27 +"Silver, David" 28 +"Vinyals, Oriol" 29 +"Senior, Andrew W." 30 +"Kavukcuoglu, Koray" 31 +"Kohli, Pushmeet" 32 +"Hassabis, Demis" 33 +# +_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic +_audit_conform.dict_name mmcif_ma.dic +_audit_conform.dict_version 1.3.9 +# +loop_ +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.id +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.type +"C3 H7 N O2" 89.093 ALA y ALANINE ? "L-PEPTIDE LINKING" +"C6 H15 N4 O2" 175.209 ARG y ARGININE ? "L-PEPTIDE LINKING" +"C4 H8 N2 O3" 132.118 ASN y ASPARAGINE ? "L-PEPTIDE LINKING" +"C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" ? "L-PEPTIDE LINKING" +"C3 H7 N O2 S" 121.158 CYS y CYSTEINE ? "L-PEPTIDE LINKING" +"C5 H10 N2 O3" 146.144 GLN y GLUTAMINE ? "L-PEPTIDE LINKING" +"C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" ? "L-PEPTIDE LINKING" +"C2 H5 N O2" 75.067 GLY y GLYCINE ? "PEPTIDE LINKING" +"C6 H10 N3 O2" 156.162 HIS y HISTIDINE ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 ILE y ISOLEUCINE ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 LEU y LEUCINE ? "L-PEPTIDE LINKING" +"C6 H15 N2 O2" 147.195 LYS y LYSINE ? "L-PEPTIDE LINKING" +"C5 H11 N O2 S" 149.211 MET y METHIONINE ? "L-PEPTIDE LINKING" +"C9 H11 N O2" 165.189 PHE y PHENYLALANINE ? "L-PEPTIDE LINKING" +"C5 H9 N O2" 115.130 PRO y PROLINE ? "L-PEPTIDE LINKING" +"C3 H7 N O3" 105.093 SER y SERINE ? "L-PEPTIDE LINKING" +"C4 H9 N O3" 119.119 THR y THREONINE ? "L-PEPTIDE LINKING" +"C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN ? "L-PEPTIDE LINKING" +"C9 H11 N O3" 181.189 TYR y TYROSINE ? "L-PEPTIDE LINKING" +"C5 H11 N O2" 117.146 VAL y VALINE ? "L-PEPTIDE LINKING" +# +_citation.book_publisher ? +_citation.country UK +_citation.id primary +_citation.journal_full Nature +_citation.journal_id_ASTM NATUAS +_citation.journal_id_CSD 0006 +_citation.journal_id_ISSN 0028-0836 +_citation.journal_volume 596 +_citation.page_first 583 +_citation.page_last 589 +_citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 +_citation.pdbx_database_id_PubMed 34265844 +_citation.title "Highly accurate protein structure prediction with AlphaFold" +_citation.year 2021 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary "Jumper, John" 1 +primary "Evans, Richard" 2 +primary "Pritzel, Alexander" 3 +primary "Green, Tim" 4 +primary "Figurnov, Michael" 5 +primary "Ronneberger, Olaf" 6 +primary "Tunyasuvunakool, Kathryn" 7 +primary "Bates, Russ" 8 +primary "Zidek, Augustin" 9 +primary "Potapenko, Anna" 10 +primary "Bridgland, Alex" 11 +primary "Meyer, Clemens" 12 +primary "Kohl, Simon A. A." 13 +primary "Ballard, Andrew J." 14 +primary "Cowie, Andrew" 15 +primary "Romera-Paredes, Bernardino" 16 +primary "Nikolov, Stanislav" 17 +primary "Jain, Rishub" 18 +primary "Adler, Jonas" 19 +primary "Back, Trevor" 20 +primary "Petersen, Stig" 21 +primary "Reiman, David" 22 +primary "Clancy, Ellen" 23 +primary "Zielinski, Michal" 24 +primary "Steinegger, Martin" 25 +primary "Pacholska, Michalina" 26 +primary "Berghammer, Tamas" 27 +primary "Silver, David" 28 +primary "Vinyals, Oriol" 29 +primary "Senior, Andrew W." 30 +primary "Kavukcuoglu, Koray" 31 +primary "Kohli, Pushmeet" 32 +primary "Hassabis, Demis" 33 +# +_database_2.database_code AF-P62894-F1 +_database_2.database_id AlphaFoldDB +# +_entity.details ? +_entity.formula_weight ? +_entity.id 1 +_entity.pdbx_description "Cytochrome c" +_entity.pdbx_ec ? +_entity.pdbx_fragment ? +_entity.pdbx_mutation ? +_entity.pdbx_number_of_molecules 1 +_entity.src_method man +_entity.type polymer +# +_entity_poly.entity_id 1 +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFSYTDANKNKGITWGEETLMEYLENPKKYIPGTK +MIFAGIKKKGEREDLIAYLKKATNE +; +_entity_poly.pdbx_seq_one_letter_code_can +;MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFSYTDANKNKGITWGEETLMEYLENPKKYIPGTK +MIFAGIKKKGEREDLIAYLKKATNE +; +_entity_poly.pdbx_strand_id A +_entity_poly.type polypeptide(L) +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.hetero +_entity_poly_seq.mon_id +_entity_poly_seq.num +1 n MET 1 +1 n GLY 2 +1 n ASP 3 +1 n VAL 4 +1 n GLU 5 +1 n LYS 6 +1 n GLY 7 +1 n LYS 8 +1 n LYS 9 +1 n ILE 10 +1 n PHE 11 +1 n VAL 12 +1 n GLN 13 +1 n LYS 14 +1 n CYS 15 +1 n ALA 16 +1 n GLN 17 +1 n CYS 18 +1 n HIS 19 +1 n THR 20 +1 n VAL 21 +1 n GLU 22 +1 n LYS 23 +1 n GLY 24 +1 n GLY 25 +1 n LYS 26 +1 n HIS 27 +1 n LYS 28 +1 n THR 29 +1 n GLY 30 +1 n PRO 31 +1 n ASN 32 +1 n LEU 33 +1 n HIS 34 +1 n GLY 35 +1 n LEU 36 +1 n PHE 37 +1 n GLY 38 +1 n ARG 39 +1 n LYS 40 +1 n THR 41 +1 n GLY 42 +1 n GLN 43 +1 n ALA 44 +1 n PRO 45 +1 n GLY 46 +1 n PHE 47 +1 n SER 48 +1 n TYR 49 +1 n THR 50 +1 n ASP 51 +1 n ALA 52 +1 n ASN 53 +1 n LYS 54 +1 n ASN 55 +1 n LYS 56 +1 n GLY 57 +1 n ILE 58 +1 n THR 59 +1 n TRP 60 +1 n GLY 61 +1 n GLU 62 +1 n GLU 63 +1 n THR 64 +1 n LEU 65 +1 n MET 66 +1 n GLU 67 +1 n TYR 68 +1 n LEU 69 +1 n GLU 70 +1 n ASN 71 +1 n PRO 72 +1 n LYS 73 +1 n LYS 74 +1 n TYR 75 +1 n ILE 76 +1 n PRO 77 +1 n GLY 78 +1 n THR 79 +1 n LYS 80 +1 n MET 81 +1 n ILE 82 +1 n PHE 83 +1 n ALA 84 +1 n GLY 85 +1 n ILE 86 +1 n LYS 87 +1 n LYS 88 +1 n LYS 89 +1 n GLY 90 +1 n GLU 91 +1 n ARG 92 +1 n GLU 93 +1 n ASP 94 +1 n LEU 95 +1 n ILE 96 +1 n ALA 97 +1 n TYR 98 +1 n LEU 99 +1 n LYS 100 +1 n LYS 101 +1 n ALA 102 +1 n THR 103 +1 n ASN 104 +1 n GLU 105 +# +loop_ +_ma_data.content_type +_ma_data.id +_ma_data.name +"model coordinates" 1 Model +"input structure" 2 "Input structure" +# +_ma_model_list.data_id 1 +_ma_model_list.model_group_id 1 +_ma_model_list.model_group_name "AlphaFold Monomer v2.0 model" +_ma_model_list.model_id 1 +_ma_model_list.model_name "Top ranked model" +_ma_model_list.model_type "Ab initio model" +_ma_model_list.ordinal_id 1 +# +loop_ +_ma_protocol_step.method_type +_ma_protocol_step.ordinal_id +_ma_protocol_step.protocol_id +_ma_protocol_step.step_id +"coevolution MSA" 1 1 1 +"template search" 2 1 2 +modeling 3 1 3 +# +loop_ +_ma_qa_metric.id +_ma_qa_metric.mode +_ma_qa_metric.name +_ma_qa_metric.software_group_id +_ma_qa_metric.type +1 global pLDDT 1 pLDDT +2 local pLDDT 1 pLDDT +# +_ma_qa_metric_global.metric_id 1 +_ma_qa_metric_global.metric_value 97.84 +_ma_qa_metric_global.model_id 1 +_ma_qa_metric_global.ordinal_id 1 +# +loop_ +_ma_qa_metric_local.label_asym_id +_ma_qa_metric_local.label_comp_id +_ma_qa_metric_local.label_seq_id +_ma_qa_metric_local.metric_id +_ma_qa_metric_local.metric_value +_ma_qa_metric_local.model_id +_ma_qa_metric_local.ordinal_id +A MET 1 2 74.69 1 1 +A GLY 2 2 94.69 1 2 +A ASP 3 2 98.44 1 3 +A VAL 4 2 98.31 1 4 +A GLU 5 2 98.44 1 5 +A LYS 6 2 98.69 1 6 +A GLY 7 2 98.81 1 7 +A LYS 8 2 98.69 1 8 +A LYS 9 2 98.75 1 9 +A ILE 10 2 98.75 1 10 +A PHE 11 2 98.81 1 11 +A VAL 12 2 98.50 1 12 +A GLN 13 2 98.25 1 13 +A LYS 14 2 98.50 1 14 +A CYS 15 2 98.62 1 15 +A ALA 16 2 98.12 1 16 +A GLN 17 2 98.00 1 17 +A CYS 18 2 98.69 1 18 +A HIS 19 2 98.81 1 19 +A THR 20 2 98.69 1 20 +A VAL 21 2 98.69 1 21 +A GLU 22 2 97.94 1 22 +A LYS 23 2 97.81 1 23 +A GLY 24 2 96.44 1 24 +A GLY 25 2 97.69 1 25 +A LYS 26 2 97.88 1 26 +A HIS 27 2 98.44 1 27 +A LYS 28 2 98.06 1 28 +A THR 29 2 97.81 1 29 +A GLY 30 2 98.50 1 30 +A PRO 31 2 98.62 1 31 +A ASN 32 2 98.69 1 32 +A LEU 33 2 98.75 1 33 +A HIS 34 2 98.62 1 34 +A GLY 35 2 98.00 1 35 +A LEU 36 2 98.50 1 36 +A PHE 37 2 98.38 1 37 +A GLY 38 2 98.12 1 38 +A ARG 39 2 98.00 1 39 +A LYS 40 2 98.38 1 40 +A THR 41 2 98.38 1 41 +A GLY 42 2 98.12 1 42 +A GLN 43 2 98.12 1 43 +A ALA 44 2 97.94 1 44 +A PRO 45 2 96.56 1 45 +A GLY 46 2 97.44 1 46 +A PHE 47 2 98.44 1 47 +A SER 48 2 98.00 1 48 +A TYR 49 2 98.31 1 49 +A THR 50 2 97.88 1 50 +A ASP 51 2 98.19 1 51 +A ALA 52 2 98.25 1 52 +A ASN 53 2 98.12 1 53 +A LYS 54 2 97.50 1 54 +A ASN 55 2 97.88 1 55 +A LYS 56 2 98.12 1 56 +A GLY 57 2 96.44 1 57 +A ILE 58 2 98.12 1 58 +A THR 59 2 98.62 1 59 +A TRP 60 2 98.62 1 60 +A GLY 61 2 98.19 1 61 +A GLU 62 2 97.94 1 62 +A GLU 63 2 98.00 1 63 +A THR 64 2 98.56 1 64 +A LEU 65 2 98.75 1 65 +A MET 66 2 98.50 1 66 +A GLU 67 2 98.50 1 67 +A TYR 68 2 98.75 1 68 +A LEU 69 2 98.69 1 69 +A GLU 70 2 98.75 1 70 +A ASN 71 2 98.50 1 71 +A PRO 72 2 98.44 1 72 +A LYS 73 2 97.88 1 73 +A LYS 74 2 98.19 1 74 +A TYR 75 2 98.25 1 75 +A ILE 76 2 98.31 1 76 +A PRO 77 2 98.12 1 77 +A GLY 78 2 97.12 1 78 +A THR 79 2 97.81 1 79 +A LYS 80 2 96.56 1 80 +A MET 81 2 98.00 1 81 +A ILE 82 2 96.75 1 82 +A PHE 83 2 98.00 1 83 +A ALA 84 2 97.38 1 84 +A GLY 85 2 98.06 1 85 +A ILE 86 2 98.62 1 86 +A LYS 87 2 98.38 1 87 +A LYS 88 2 98.19 1 88 +A LYS 89 2 98.19 1 89 +A GLY 90 2 98.38 1 90 +A GLU 91 2 98.56 1 91 +A ARG 92 2 98.75 1 92 +A GLU 93 2 98.75 1 93 +A ASP 94 2 98.81 1 94 +A LEU 95 2 98.81 1 95 +A ILE 96 2 98.75 1 96 +A ALA 97 2 98.56 1 97 +A TYR 98 2 98.69 1 98 +A LEU 99 2 98.62 1 99 +A LYS 100 2 98.12 1 100 +A LYS 101 2 98.00 1 101 +A ALA 102 2 98.19 1 102 +A THR 103 2 98.44 1 103 +A ASN 104 2 96.50 1 104 +A GLU 105 2 86.38 1 105 +# +_ma_software_group.group_id 1 +_ma_software_group.ordinal_id 1 +_ma_software_group.software_id 1 +# +_ma_target_entity.data_id 1 +_ma_target_entity.entity_id 1 +_ma_target_entity.origin "reference database" +# +_ma_target_entity_instance.asym_id A +_ma_target_entity_instance.details . +_ma_target_entity_instance.entity_id 1 +# +_ma_target_ref_db_details.db_accession P62894 +_ma_target_ref_db_details.db_code CYC_BOVIN +_ma_target_ref_db_details.db_name UNP +_ma_target_ref_db_details.gene_name CYCS +_ma_target_ref_db_details.ncbi_taxonomy_id 9913 +_ma_target_ref_db_details.organism_scientific "Bos taurus" +_ma_target_ref_db_details.seq_db_align_begin 1 +_ma_target_ref_db_details.seq_db_align_end 105 +_ma_target_ref_db_details.seq_db_isoform ? +_ma_target_ref_db_details.seq_db_sequence_checksum AF0CA628EDF40483 +_ma_target_ref_db_details.seq_db_sequence_version_date 2007-01-23 +_ma_target_ref_db_details.target_entity_id 1 +# +loop_ +_ma_template_details.ordinal_id +_ma_template_details.target_asym_id +_ma_template_details.template_auth_asym_id +_ma_template_details.template_data_id +_ma_template_details.template_entity_type +_ma_template_details.template_id +_ma_template_details.template_model_num +_ma_template_details.template_origin +_ma_template_details.template_trans_matrix_id +1 A A 2 polymer 1 1 "reference database" 1 +2 A B 2 polymer 2 1 "reference database" 1 +3 A A 2 polymer 3 1 "reference database" 1 +4 A A 2 polymer 4 1 "reference database" 1 +# +loop_ +_ma_template_ref_db_details.db_accession_code +_ma_template_ref_db_details.db_name +_ma_template_ref_db_details.template_id +6K9J PDB 1 +4P4Q PDB 2 +4N0K PDB 3 +6GD6 PDB 4 +# +_ma_template_trans_matrix.id 1 +_ma_template_trans_matrix.rot_matrix[1][1] 1.0 +_ma_template_trans_matrix.rot_matrix[1][2] 0.0 +_ma_template_trans_matrix.rot_matrix[1][3] 0.0 +_ma_template_trans_matrix.rot_matrix[2][1] 0.0 +_ma_template_trans_matrix.rot_matrix[2][2] 1.0 +_ma_template_trans_matrix.rot_matrix[2][3] 0.0 +_ma_template_trans_matrix.rot_matrix[3][1] 0.0 +_ma_template_trans_matrix.rot_matrix[3][2] 0.0 +_ma_template_trans_matrix.rot_matrix[3][3] 1.0 +_ma_template_trans_matrix.tr_vector[1] 0.0 +_ma_template_trans_matrix.tr_vector[2] 0.0 +_ma_template_trans_matrix.tr_vector[3] 0.0 +# +loop_ +_pdbx_audit_revision_details.data_content_type +_pdbx_audit_revision_details.description +_pdbx_audit_revision_details.ordinal +_pdbx_audit_revision_details.provider +_pdbx_audit_revision_details.revision_ordinal +_pdbx_audit_revision_details.type +"Structure model" "Format fixes, new metadata, initial SwissProt release" 2 repository 2 Remediation +"Structure model" "Format fixes, new metadata, initial UniProt release" 3 repository 3 Remediation +"Structure model" "Improved prediction accuracy, small format fixes" 4 repository 4 Remediation +"Structure model" "Update to UniProt 2024_06, small format fixes" 5 repository 5 Release +"Structure model" "Update to UniProt 2025_03" 6 repository 6 Release +# +loop_ +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.revision_date +"Structure model" 2 0 2 2021-12-09 +"Structure model" 3 0 3 2022-06-01 +"Structure model" 4 0 4 2022-09-30 +"Structure model" 5 0 5 2025-03-31 +"Structure model" 6 0 6 2025-08-01 +# +loop_ +_pdbx_data_usage.details +_pdbx_data_usage.id +_pdbx_data_usage.name +_pdbx_data_usage.type +_pdbx_data_usage.url +"Data in this file is available under a CC-BY-4.0 license." 1 CC-BY-4.0 license https://creativecommons.org/licenses/by/4.0/ +;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION +PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS +USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED +OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE +THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE +A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES +NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR +ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. +; +2 ? disclaimer ? +# +_pdbx_database_status.entry_id AF-P62894-F1 +_pdbx_database_status.recvd_initial_deposition_date 2025-08-01 +_pdbx_database_status.status_code REL +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.hetero +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.seq_id +A 1 1 n MET . MET 1 A 1 +A 2 1 n GLY . GLY 2 A 2 +A 3 1 n ASP . ASP 3 A 3 +A 4 1 n VAL . VAL 4 A 4 +A 5 1 n GLU . GLU 5 A 5 +A 6 1 n LYS . LYS 6 A 6 +A 7 1 n GLY . GLY 7 A 7 +A 8 1 n LYS . LYS 8 A 8 +A 9 1 n LYS . LYS 9 A 9 +A 10 1 n ILE . ILE 10 A 10 +A 11 1 n PHE . PHE 11 A 11 +A 12 1 n VAL . VAL 12 A 12 +A 13 1 n GLN . GLN 13 A 13 +A 14 1 n LYS . LYS 14 A 14 +A 15 1 n CYS . CYS 15 A 15 +A 16 1 n ALA . ALA 16 A 16 +A 17 1 n GLN . GLN 17 A 17 +A 18 1 n CYS . CYS 18 A 18 +A 19 1 n HIS . HIS 19 A 19 +A 20 1 n THR . THR 20 A 20 +A 21 1 n VAL . VAL 21 A 21 +A 22 1 n GLU . GLU 22 A 22 +A 23 1 n LYS . LYS 23 A 23 +A 24 1 n GLY . GLY 24 A 24 +A 25 1 n GLY . GLY 25 A 25 +A 26 1 n LYS . LYS 26 A 26 +A 27 1 n HIS . HIS 27 A 27 +A 28 1 n LYS . LYS 28 A 28 +A 29 1 n THR . THR 29 A 29 +A 30 1 n GLY . GLY 30 A 30 +A 31 1 n PRO . PRO 31 A 31 +A 32 1 n ASN . ASN 32 A 32 +A 33 1 n LEU . LEU 33 A 33 +A 34 1 n HIS . HIS 34 A 34 +A 35 1 n GLY . GLY 35 A 35 +A 36 1 n LEU . LEU 36 A 36 +A 37 1 n PHE . PHE 37 A 37 +A 38 1 n GLY . GLY 38 A 38 +A 39 1 n ARG . ARG 39 A 39 +A 40 1 n LYS . LYS 40 A 40 +A 41 1 n THR . THR 41 A 41 +A 42 1 n GLY . GLY 42 A 42 +A 43 1 n GLN . GLN 43 A 43 +A 44 1 n ALA . ALA 44 A 44 +A 45 1 n PRO . PRO 45 A 45 +A 46 1 n GLY . GLY 46 A 46 +A 47 1 n PHE . PHE 47 A 47 +A 48 1 n SER . SER 48 A 48 +A 49 1 n TYR . TYR 49 A 49 +A 50 1 n THR . THR 50 A 50 +A 51 1 n ASP . ASP 51 A 51 +A 52 1 n ALA . ALA 52 A 52 +A 53 1 n ASN . ASN 53 A 53 +A 54 1 n LYS . LYS 54 A 54 +A 55 1 n ASN . ASN 55 A 55 +A 56 1 n LYS . LYS 56 A 56 +A 57 1 n GLY . GLY 57 A 57 +A 58 1 n ILE . ILE 58 A 58 +A 59 1 n THR . THR 59 A 59 +A 60 1 n TRP . TRP 60 A 60 +A 61 1 n GLY . GLY 61 A 61 +A 62 1 n GLU . GLU 62 A 62 +A 63 1 n GLU . GLU 63 A 63 +A 64 1 n THR . THR 64 A 64 +A 65 1 n LEU . LEU 65 A 65 +A 66 1 n MET . MET 66 A 66 +A 67 1 n GLU . GLU 67 A 67 +A 68 1 n TYR . TYR 68 A 68 +A 69 1 n LEU . LEU 69 A 69 +A 70 1 n GLU . GLU 70 A 70 +A 71 1 n ASN . ASN 71 A 71 +A 72 1 n PRO . PRO 72 A 72 +A 73 1 n LYS . LYS 73 A 73 +A 74 1 n LYS . LYS 74 A 74 +A 75 1 n TYR . TYR 75 A 75 +A 76 1 n ILE . ILE 76 A 76 +A 77 1 n PRO . PRO 77 A 77 +A 78 1 n GLY . GLY 78 A 78 +A 79 1 n THR . THR 79 A 79 +A 80 1 n LYS . LYS 80 A 80 +A 81 1 n MET . MET 81 A 81 +A 82 1 n ILE . ILE 82 A 82 +A 83 1 n PHE . PHE 83 A 83 +A 84 1 n ALA . ALA 84 A 84 +A 85 1 n GLY . GLY 85 A 85 +A 86 1 n ILE . ILE 86 A 86 +A 87 1 n LYS . LYS 87 A 87 +A 88 1 n LYS . LYS 88 A 88 +A 89 1 n LYS . LYS 89 A 89 +A 90 1 n GLY . GLY 90 A 90 +A 91 1 n GLU . GLU 91 A 91 +A 92 1 n ARG . ARG 92 A 92 +A 93 1 n GLU . GLU 93 A 93 +A 94 1 n ASP . ASP 94 A 94 +A 95 1 n LEU . LEU 95 A 95 +A 96 1 n ILE . ILE 96 A 96 +A 97 1 n ALA . ALA 97 A 97 +A 98 1 n TYR . TYR 98 A 98 +A 99 1 n LEU . LEU 99 A 99 +A 100 1 n LYS . LYS 100 A 100 +A 101 1 n LYS . LYS 101 A 101 +A 102 1 n ALA . ALA 102 A 102 +A 103 1 n THR . THR 103 A 103 +A 104 1 n ASN . ASN 104 A 104 +A 105 1 n GLU . GLU 105 A 105 +# +loop_ +_software.classification +_software.date +_software.description +_software.name +_software.pdbx_ordinal +_software.type +_software.version +other ? "Structure prediction" AlphaFold 1 package v2.0 +other ? "Secondary structure" dssp 2 library 4 +# +_struct_asym.entity_id 1 +_struct_asym.id A +# +loop_ +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_seq_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_seq_id +_struct_conf.conf_type_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_seq_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_comp_id +_struct_conf.end_label_seq_id +_struct_conf.id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.pdbx_end_PDB_ins_code +A VAL 4 A VAL 4 HELX_RH_AL_P A LYS 14 A LYS 14 HELX_RH_AL_P1 ? ? +A CYS 15 A CYS 15 TURN_TY1_P A CYS 18 A CYS 18 TURN_TY1_P1 ? ? +A GLU 22 A GLU 22 BEND A GLU 22 A GLU 22 BEND1 ? ? +A LYS 23 A LYS 23 TURN_TY1_P A GLY 24 A GLY 24 TURN_TY1_P2 ? ? +A GLY 25 A GLY 25 HELX_LH_PP_P A HIS 27 A HIS 27 HELX_LH_PP_P1 ? ? +A THR 29 A THR 29 BEND A GLY 30 A GLY 30 BEND2 ? ? +A HIS 34 A HIS 34 TURN_TY1_P A GLY 35 A GLY 35 TURN_TY1_P3 ? ? +A PHE 37 A PHE 37 TURN_TY1_P A GLY 38 A GLY 38 TURN_TY1_P4 ? ? +A ARG 39 A ARG 39 HELX_LH_PP_P A ARG 39 A ARG 39 HELX_LH_PP_P2 ? ? +A LYS 40 A LYS 40 STRN A LYS 40 A LYS 40 STRN1 ? ? +A THR 41 A THR 41 TURN_TY1_P A GLY 42 A GLY 42 TURN_TY1_P5 ? ? +A ALA 44 A ALA 44 BEND A ALA 44 A ALA 44 BEND3 ? ? +A PRO 45 A PRO 45 TURN_TY1_P A GLY 46 A GLY 46 TURN_TY1_P6 ? ? +A ASP 51 A ASP 51 HELX_RH_AL_P A ASN 55 A ASN 55 HELX_RH_AL_P2 ? ? +A LYS 56 A LYS 56 TURN_TY1_P A LYS 56 A LYS 56 TURN_TY1_P7 ? ? +A ILE 58 A ILE 58 HELX_LH_PP_P A ILE 58 A ILE 58 HELX_LH_PP_P3 ? ? +A THR 59 A THR 59 STRN A THR 59 A THR 59 STRN2 ? ? +A TRP 60 A TRP 60 HELX_LH_PP_P A TRP 60 A TRP 60 HELX_LH_PP_P4 ? ? +A GLU 62 A GLU 62 HELX_RH_AL_P A TYR 68 A TYR 68 HELX_RH_AL_P3 ? ? +A LEU 69 A LEU 69 TURN_TY1_P A GLU 70 A GLU 70 TURN_TY1_P8 ? ? +A PRO 72 A PRO 72 HELX_RH_AL_P A TYR 75 A TYR 75 HELX_RH_AL_P4 ? ? +A ILE 76 A ILE 76 BEND A ILE 76 A ILE 76 BEND4 ? ? +A PRO 77 A PRO 77 TURN_TY1_P A GLY 78 A GLY 78 TURN_TY1_P9 ? ? +A LYS 89 A LYS 89 HELX_RH_AL_P A ALA 102 A ALA 102 HELX_RH_AL_P5 ? ? +A THR 103 A THR 103 TURN_TY1_P A THR 103 A THR 103 TURN_TY1_P10 ? ? +# +loop_ +_struct_conf_type.criteria +_struct_conf_type.id +DSSP HELX_RH_AL_P +DSSP TURN_TY1_P +DSSP BEND +DSSP HELX_LH_PP_P +DSSP STRN +# +_struct_ref.db_code CYC_BOVIN +_struct_ref.db_name UNP +_struct_ref.entity_id 1 +_struct_ref.id 1 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_align_end 105 +_struct_ref.pdbx_db_accession P62894 +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code +;MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFSYTDANKNKGITWGEETLMEYLENPKKYIPGTK +MIFAGIKKKGEREDLIAYLKKATNE +; +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.db_align_end 105 +_struct_ref_seq.pdbx_PDB_id_code AF-P62894-F1 +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 105 +_struct_ref_seq.pdbx_db_accession P62894 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.ref_id 1 +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.seq_align_end 105 +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +_atom_site.pdbx_sifts_xref_db_acc +_atom_site.pdbx_sifts_xref_db_name +_atom_site.pdbx_sifts_xref_db_num +_atom_site.pdbx_sifts_xref_db_res +ATOM 1 N N . MET A 1 1 ? -8.569 -6.453 12.665 1.00 74.69 ? 1 MET A N 1 P62894 UNP 1 M +ATOM 2 C CA . MET A 1 1 ? -9.165 -6.178 11.339 1.00 74.69 ? 1 MET A CA 1 P62894 UNP 1 M +ATOM 3 C C . MET A 1 1 ? -9.427 -4.683 11.271 1.00 74.69 ? 1 MET A C 1 P62894 UNP 1 M +ATOM 4 C CB . MET A 1 1 ? -10.442 -7.015 11.143 1.00 74.69 ? 1 MET A CB 1 P62894 UNP 1 M +ATOM 5 O O . MET A 1 1 ? -9.965 -4.167 12.242 1.00 74.69 ? 1 MET A O 1 P62894 UNP 1 M +ATOM 6 C CG . MET A 1 1 ? -10.919 -7.067 9.689 1.00 74.69 ? 1 MET A CG 1 P62894 UNP 1 M +ATOM 7 S SD . MET A 1 1 ? -11.923 -8.539 9.339 1.00 74.69 ? 1 MET A SD 1 P62894 UNP 1 M +ATOM 8 C CE . MET A 1 1 ? -13.552 -7.803 9.039 1.00 74.69 ? 1 MET A CE 1 P62894 UNP 1 M +ATOM 9 N N . GLY A 1 2 ? -8.959 -3.995 10.226 1.00 94.69 ? 2 GLY A N 1 P62894 UNP 2 G +ATOM 10 C CA . GLY A 1 2 ? -9.059 -2.532 10.119 1.00 94.69 ? 2 GLY A CA 1 P62894 UNP 2 G +ATOM 11 C C . GLY A 1 2 ? -10.448 -2.044 9.699 1.00 94.69 ? 2 GLY A C 1 P62894 UNP 2 G +ATOM 12 O O . GLY A 1 2 ? -11.219 -2.784 9.085 1.00 94.69 ? 2 GLY A O 1 P62894 UNP 2 G +ATOM 13 N N . ASP A 1 3 ? -10.751 -0.791 10.018 1.00 98.44 ? 3 ASP A N 1 P62894 UNP 3 D +ATOM 14 C CA . ASP A 1 3 ? -11.983 -0.086 9.661 1.00 98.44 ? 3 ASP A CA 1 P62894 UNP 3 D +ATOM 15 C C . ASP A 1 3 ? -11.817 0.630 8.309 1.00 98.44 ? 3 ASP A C 1 P62894 UNP 3 D +ATOM 16 C CB . ASP A 1 3 ? -12.321 0.868 10.816 1.00 98.44 ? 3 ASP A CB 1 P62894 UNP 3 D +ATOM 17 O O . ASP A 1 3 ? -11.054 1.589 8.169 1.00 98.44 ? 3 ASP A O 1 P62894 UNP 3 D +ATOM 18 C CG . ASP A 1 3 ? -13.592 1.706 10.648 1.00 98.44 ? 3 ASP A CG 1 P62894 UNP 3 D +ATOM 19 O OD1 . ASP A 1 3 ? -13.967 2.027 9.495 1.00 98.44 ? 3 ASP A OD1 1 P62894 UNP 3 D +ATOM 20 O OD2 . ASP A 1 3 ? -14.125 2.116 11.707 1.00 98.44 ? 3 ASP A OD2 1 P62894 UNP 3 D +ATOM 21 N N . VAL A 1 4 ? -12.550 0.158 7.297 1.00 98.31 ? 4 VAL A N 1 P62894 UNP 4 V +ATOM 22 C CA . VAL A 1 4 ? -12.483 0.670 5.918 1.00 98.31 ? 4 VAL A CA 1 P62894 UNP 4 V +ATOM 23 C C . VAL A 1 4 ? -12.915 2.136 5.819 1.00 98.31 ? 4 VAL A C 1 P62894 UNP 4 V +ATOM 24 C CB . VAL A 1 4 ? -13.346 -0.214 4.992 1.00 98.31 ? 4 VAL A CB 1 P62894 UNP 4 V +ATOM 25 O O . VAL A 1 4 ? -12.332 2.889 5.037 1.00 98.31 ? 4 VAL A O 1 P62894 UNP 4 V +ATOM 26 C CG1 . VAL A 1 4 ? -13.480 0.333 3.565 1.00 98.31 ? 4 VAL A CG1 1 P62894 UNP 4 V +ATOM 27 C CG2 . VAL A 1 4 ? -12.757 -1.629 4.888 1.00 98.31 ? 4 VAL A CG2 1 P62894 UNP 4 V +ATOM 28 N N . GLU A 1 5 ? -13.895 2.578 6.610 1.00 98.44 ? 5 GLU A N 1 P62894 UNP 5 E +ATOM 29 C CA . GLU A 1 5 ? -14.391 3.958 6.551 1.00 98.44 ? 5 GLU A CA 1 P62894 UNP 5 E +ATOM 30 C C . GLU A 1 5 ? -13.402 4.931 7.198 1.00 98.44 ? 5 GLU A C 1 P62894 UNP 5 E +ATOM 31 C CB . GLU A 1 5 ? -15.777 4.063 7.211 1.00 98.44 ? 5 GLU A CB 1 P62894 UNP 5 E +ATOM 32 O O . GLU A 1 5 ? -13.149 6.023 6.669 1.00 98.44 ? 5 GLU A O 1 P62894 UNP 5 E +ATOM 33 C CG . GLU A 1 5 ? -16.889 3.389 6.389 1.00 98.44 ? 5 GLU A CG 1 P62894 UNP 5 E +ATOM 34 C CD . GLU A 1 5 ? -16.976 3.950 4.957 1.00 98.44 ? 5 GLU A CD 1 P62894 UNP 5 E +ATOM 35 O OE1 . GLU A 1 5 ? -17.032 3.138 4.006 1.00 98.44 ? 5 GLU A OE1 1 P62894 UNP 5 E +ATOM 36 O OE2 . GLU A 1 5 ? -16.906 5.194 4.798 1.00 98.44 ? 5 GLU A OE2 1 P62894 UNP 5 E +ATOM 37 N N . LYS A 1 6 ? -12.759 4.529 8.301 1.00 98.69 ? 6 LYS A N 1 P62894 UNP 6 K +ATOM 38 C CA . LYS A 1 6 ? -11.619 5.282 8.854 1.00 98.69 ? 6 LYS A CA 1 P62894 UNP 6 K +ATOM 39 C C . LYS A 1 6 ? -10.443 5.290 7.884 1.00 98.69 ? 6 LYS A C 1 P62894 UNP 6 K +ATOM 40 C CB . LYS A 1 6 ? -11.187 4.697 10.199 1.00 98.69 ? 6 LYS A CB 1 P62894 UNP 6 K +ATOM 41 O O . LYS A 1 6 ? -9.868 6.352 7.637 1.00 98.69 ? 6 LYS A O 1 P62894 UNP 6 K +ATOM 42 C CG . LYS A 1 6 ? -12.236 4.959 11.284 1.00 98.69 ? 6 LYS A CG 1 P62894 UNP 6 K +ATOM 43 C CD . LYS A 1 6 ? -11.773 4.319 12.592 1.00 98.69 ? 6 LYS A CD 1 P62894 UNP 6 K +ATOM 44 C CE . LYS A 1 6 ? -12.914 4.324 13.605 1.00 98.69 ? 6 LYS A CE 1 P62894 UNP 6 K +ATOM 45 N NZ . LYS A 1 6 ? -12.631 3.343 14.671 1.00 98.69 ? 6 LYS A NZ 1 P62894 UNP 6 K +ATOM 46 N N . GLY A 1 7 ? -10.142 4.151 7.265 1.00 98.81 ? 7 GLY A N 1 P62894 UNP 7 G +ATOM 47 C CA . GLY A 1 7 ? -9.099 4.023 6.251 1.00 98.81 ? 7 GLY A CA 1 P62894 UNP 7 G +ATOM 48 C C . GLY A 1 7 ? -9.299 4.954 5.060 1.00 98.81 ? 7 GLY A C 1 P62894 UNP 7 G +ATOM 49 O O . GLY A 1 7 ? -8.358 5.627 4.635 1.00 98.81 ? 7 GLY A O 1 P62894 UNP 7 G +ATOM 50 N N . LYS A 1 8 ? -10.539 5.076 4.572 1.00 98.69 ? 8 LYS A N 1 P62894 UNP 8 K +ATOM 51 C CA . LYS A 1 8 ? -10.909 6.012 3.503 1.00 98.69 ? 8 LYS A CA 1 P62894 UNP 8 K +ATOM 52 C C . LYS A 1 8 ? -10.607 7.456 3.889 1.00 98.69 ? 8 LYS A C 1 P62894 UNP 8 K +ATOM 53 C CB . LYS A 1 8 ? -12.396 5.825 3.174 1.00 98.69 ? 8 LYS A CB 1 P62894 UNP 8 K +ATOM 54 O O . LYS A 1 8 ? -10.004 8.187 3.103 1.00 98.69 ? 8 LYS A O 1 P62894 UNP 8 K +ATOM 55 C CG . LYS A 1 8 ? -12.849 6.708 2.002 1.00 98.69 ? 8 LYS A CG 1 P62894 UNP 8 K +ATOM 56 C CD . LYS A 1 8 ? -14.305 6.383 1.657 1.00 98.69 ? 8 LYS A CD 1 P62894 UNP 8 K +ATOM 57 C CE . LYS A 1 8 ? -14.819 7.268 0.517 1.00 98.69 ? 8 LYS A CE 1 P62894 UNP 8 K +ATOM 58 N NZ . LYS A 1 8 ? -16.220 6.907 0.183 1.00 98.69 ? 8 LYS A NZ 1 P62894 UNP 8 K +ATOM 59 N N . LYS A 1 9 ? -10.974 7.869 5.108 1.00 98.75 ? 9 LYS A N 1 P62894 UNP 9 K +ATOM 60 C CA . LYS A 1 9 ? -10.668 9.219 5.617 1.00 98.75 ? 9 LYS A CA 1 P62894 UNP 9 K +ATOM 61 C C . LYS A 1 9 ? -9.159 9.464 5.663 1.00 98.75 ? 9 LYS A C 1 P62894 UNP 9 K +ATOM 62 C CB . LYS A 1 9 ? -11.300 9.434 7.000 1.00 98.75 ? 9 LYS A CB 1 P62894 UNP 9 K +ATOM 63 O O . LYS A 1 9 ? -8.701 10.504 5.191 1.00 98.75 ? 9 LYS A O 1 P62894 UNP 9 K +ATOM 64 C CG . LYS A 1 9 ? -12.832 9.502 6.930 1.00 98.75 ? 9 LYS A CG 1 P62894 UNP 9 K +ATOM 65 C CD . LYS A 1 9 ? -13.440 9.611 8.334 1.00 98.75 ? 9 LYS A CD 1 P62894 UNP 9 K +ATOM 66 C CE . LYS A 1 9 ? -14.969 9.632 8.222 1.00 98.75 ? 9 LYS A CE 1 P62894 UNP 9 K +ATOM 67 N NZ . LYS A 1 9 ? -15.630 9.670 9.551 1.00 98.75 ? 9 LYS A NZ 1 P62894 UNP 9 K +ATOM 68 N N . ILE A 1 10 ? -8.388 8.490 6.151 1.00 98.75 ? 10 ILE A N 1 P62894 UNP 10 I +ATOM 69 C CA . ILE A 1 10 ? -6.921 8.563 6.186 1.00 98.75 ? 10 ILE A CA 1 P62894 UNP 10 I +ATOM 70 C C . ILE A 1 10 ? -6.356 8.698 4.767 1.00 98.75 ? 10 ILE A C 1 P62894 UNP 10 I +ATOM 71 C CB . ILE A 1 10 ? -6.330 7.341 6.927 1.00 98.75 ? 10 ILE A CB 1 P62894 UNP 10 I +ATOM 72 O O . ILE A 1 10 ? -5.509 9.561 4.532 1.00 98.75 ? 10 ILE A O 1 P62894 UNP 10 I +ATOM 73 C CG1 . ILE A 1 10 ? -6.762 7.351 8.412 1.00 98.75 ? 10 ILE A CG1 1 P62894 UNP 10 I +ATOM 74 C CG2 . ILE A 1 10 ? -4.793 7.343 6.847 1.00 98.75 ? 10 ILE A CG2 1 P62894 UNP 10 I +ATOM 75 C CD1 . ILE A 1 10 ? -6.512 6.017 9.123 1.00 98.75 ? 10 ILE A CD1 1 P62894 UNP 10 I +ATOM 76 N N . PHE A 1 11 ? -6.842 7.906 3.810 1.00 98.81 ? 11 PHE A N 1 P62894 UNP 11 F +ATOM 77 C CA . PHE A 1 11 ? -6.395 7.978 2.421 1.00 98.81 ? 11 PHE A CA 1 P62894 UNP 11 F +ATOM 78 C C . PHE A 1 11 ? -6.666 9.352 1.804 1.00 98.81 ? 11 PHE A C 1 P62894 UNP 11 F +ATOM 79 C CB . PHE A 1 11 ? -7.074 6.885 1.592 1.00 98.81 ? 11 PHE A CB 1 P62894 UNP 11 F +ATOM 80 O O . PHE A 1 11 ? -5.758 9.953 1.229 1.00 98.81 ? 11 PHE A O 1 P62894 UNP 11 F +ATOM 81 C CG . PHE A 1 11 ? -6.651 6.920 0.138 1.00 98.81 ? 11 PHE A CG 1 P62894 UNP 11 F +ATOM 82 C CD1 . PHE A 1 11 ? -7.406 7.640 -0.808 1.00 98.81 ? 11 PHE A CD1 1 P62894 UNP 11 F +ATOM 83 C CD2 . PHE A 1 11 ? -5.484 6.249 -0.266 1.00 98.81 ? 11 PHE A CD2 1 P62894 UNP 11 F +ATOM 84 C CE1 . PHE A 1 11 ? -6.978 7.712 -2.145 1.00 98.81 ? 11 PHE A CE1 1 P62894 UNP 11 F +ATOM 85 C CE2 . PHE A 1 11 ? -5.053 6.325 -1.601 1.00 98.81 ? 11 PHE A CE2 1 P62894 UNP 11 F +ATOM 86 C CZ . PHE A 1 11 ? -5.791 7.070 -2.537 1.00 98.81 ? 11 PHE A CZ 1 P62894 UNP 11 F +ATOM 87 N N . VAL A 1 12 ? -7.886 9.875 1.947 1.00 98.50 ? 12 VAL A N 1 P62894 UNP 12 V +ATOM 88 C CA . VAL A 1 12 ? -8.258 11.194 1.410 1.00 98.50 ? 12 VAL A CA 1 P62894 UNP 12 V +ATOM 89 C C . VAL A 1 12 ? -7.361 12.291 1.987 1.00 98.50 ? 12 VAL A C 1 P62894 UNP 12 V +ATOM 90 C CB . VAL A 1 12 ? -9.751 11.484 1.654 1.00 98.50 ? 12 VAL A CB 1 P62894 UNP 12 V +ATOM 91 O O . VAL A 1 12 ? -6.879 13.138 1.240 1.00 98.50 ? 12 VAL A O 1 P62894 UNP 12 V +ATOM 92 C CG1 . VAL A 1 12 ? -10.136 12.924 1.292 1.00 98.50 ? 12 VAL A CG1 1 P62894 UNP 12 V +ATOM 93 C CG2 . VAL A 1 12 ? -10.618 10.555 0.790 1.00 98.50 ? 12 VAL A CG2 1 P62894 UNP 12 V +ATOM 94 N N . GLN A 1 13 ? -7.078 12.242 3.289 1.00 98.25 ? 13 GLN A N 1 P62894 UNP 13 Q +ATOM 95 C CA . GLN A 1 13 ? -6.276 13.259 3.970 1.00 98.25 ? 13 GLN A CA 1 P62894 UNP 13 Q +ATOM 96 C C . GLN A 1 13 ? -4.768 13.144 3.710 1.00 98.25 ? 13 GLN A C 1 P62894 UNP 13 Q +ATOM 97 C CB . GLN A 1 13 ? -6.539 13.163 5.476 1.00 98.25 ? 13 GLN A CB 1 P62894 UNP 13 Q +ATOM 98 O O . GLN A 1 13 ? -4.084 14.162 3.663 1.00 98.25 ? 13 GLN A O 1 P62894 UNP 13 Q +ATOM 99 C CG . GLN A 1 13 ? -7.949 13.641 5.856 1.00 98.25 ? 13 GLN A CG 1 P62894 UNP 13 Q +ATOM 100 C CD . GLN A 1 13 ? -8.235 13.473 7.344 1.00 98.25 ? 13 GLN A CD 1 P62894 UNP 13 Q +ATOM 101 N NE2 . GLN A 1 13 ? -9.294 14.072 7.843 1.00 98.25 ? 13 GLN A NE2 1 P62894 UNP 13 Q +ATOM 102 O OE1 . GLN A 1 13 ? -7.522 12.820 8.090 1.00 98.25 ? 13 GLN A OE1 1 P62894 UNP 13 Q +ATOM 103 N N . LYS A 1 14 ? -4.227 11.924 3.594 1.00 98.50 ? 14 LYS A N 1 P62894 UNP 14 K +ATOM 104 C CA . LYS A 1 14 ? -2.769 11.687 3.610 1.00 98.50 ? 14 LYS A CA 1 P62894 UNP 14 K +ATOM 105 C C . LYS A 1 14 ? -2.192 11.173 2.291 1.00 98.50 ? 14 LYS A C 1 P62894 UNP 14 K +ATOM 106 C CB . LYS A 1 14 ? -2.409 10.724 4.755 1.00 98.50 ? 14 LYS A CB 1 P62894 UNP 14 K +ATOM 107 O O . LYS A 1 14 ? -0.980 11.238 2.107 1.00 98.50 ? 14 LYS A O 1 P62894 UNP 14 K +ATOM 108 C CG . LYS A 1 14 ? -2.787 11.240 6.155 1.00 98.50 ? 14 LYS A CG 1 P62894 UNP 14 K +ATOM 109 C CD . LYS A 1 14 ? -2.218 10.296 7.229 1.00 98.50 ? 14 LYS A CD 1 P62894 UNP 14 K +ATOM 110 C CE . LYS A 1 14 ? -2.754 10.585 8.640 1.00 98.50 ? 14 LYS A CE 1 P62894 UNP 14 K +ATOM 111 N NZ . LYS A 1 14 ? -2.064 11.726 9.289 1.00 98.50 ? 14 LYS A NZ 1 P62894 UNP 14 K +ATOM 112 N N . CYS A 1 15 ? -3.015 10.635 1.392 1.00 98.62 ? 15 CYS A N 1 P62894 UNP 15 C +ATOM 113 C CA . CYS A 1 15 ? -2.544 9.886 0.220 1.00 98.62 ? 15 CYS A CA 1 P62894 UNP 15 C +ATOM 114 C C . CYS A 1 15 ? -3.137 10.393 -1.102 1.00 98.62 ? 15 CYS A C 1 P62894 UNP 15 C +ATOM 115 C CB . CYS A 1 15 ? -2.880 8.399 0.417 1.00 98.62 ? 15 CYS A CB 1 P62894 UNP 15 C +ATOM 116 O O . CYS A 1 15 ? -2.445 10.396 -2.123 1.00 98.62 ? 15 CYS A O 1 P62894 UNP 15 C +ATOM 117 S SG . CYS A 1 15 ? -2.279 7.762 2.013 1.00 98.62 ? 15 CYS A SG 1 P62894 UNP 15 C +ATOM 118 N N . ALA A 1 16 ? -4.393 10.849 -1.102 1.00 98.12 ? 16 ALA A N 1 P62894 UNP 16 A +ATOM 119 C CA . ALA A 1 16 ? -5.137 11.184 -2.317 1.00 98.12 ? 16 ALA A CA 1 P62894 UNP 16 A +ATOM 120 C C . ALA A 1 16 ? -4.558 12.371 -3.100 1.00 98.12 ? 16 ALA A C 1 P62894 UNP 16 A +ATOM 121 C CB . ALA A 1 16 ? -6.595 11.443 -1.939 1.00 98.12 ? 16 ALA A CB 1 P62894 UNP 16 A +ATOM 122 O O . ALA A 1 16 ? -4.810 12.489 -4.298 1.00 98.12 ? 16 ALA A O 1 P62894 UNP 16 A +ATOM 123 N N . GLN A 1 17 ? -3.745 13.231 -2.480 1.00 98.00 ? 17 GLN A N 1 P62894 UNP 17 Q +ATOM 124 C CA . GLN A 1 17 ? -3.005 14.270 -3.205 1.00 98.00 ? 17 GLN A CA 1 P62894 UNP 17 Q +ATOM 125 C C . GLN A 1 17 ? -2.070 13.665 -4.265 1.00 98.00 ? 17 GLN A C 1 P62894 UNP 17 Q +ATOM 126 C CB . GLN A 1 17 ? -2.213 15.112 -2.198 1.00 98.00 ? 17 GLN A CB 1 P62894 UNP 17 Q +ATOM 127 O O . GLN A 1 17 ? -1.956 14.199 -5.366 1.00 98.00 ? 17 GLN A O 1 P62894 UNP 17 Q +ATOM 128 C CG . GLN A 1 17 ? -1.429 16.246 -2.881 1.00 98.00 ? 17 GLN A CG 1 P62894 UNP 17 Q +ATOM 129 C CD . GLN A 1 17 ? -0.659 17.110 -1.891 1.00 98.00 ? 17 GLN A CD 1 P62894 UNP 17 Q +ATOM 130 N NE2 . GLN A 1 17 ? 0.047 18.117 -2.357 1.00 98.00 ? 17 GLN A NE2 1 P62894 UNP 17 Q +ATOM 131 O OE1 . GLN A 1 17 ? -0.663 16.899 -0.694 1.00 98.00 ? 17 GLN A OE1 1 P62894 UNP 17 Q +ATOM 132 N N . CYS A 1 18 ? -1.446 12.527 -3.956 1.00 98.69 ? 18 CYS A N 1 P62894 UNP 18 C +ATOM 133 C CA . CYS A 1 18 ? -0.434 11.896 -4.802 1.00 98.69 ? 18 CYS A CA 1 P62894 UNP 18 C +ATOM 134 C C . CYS A 1 18 ? -0.929 10.630 -5.504 1.00 98.69 ? 18 CYS A C 1 P62894 UNP 18 C +ATOM 135 C CB . CYS A 1 18 ? 0.798 11.592 -3.943 1.00 98.69 ? 18 CYS A CB 1 P62894 UNP 18 C +ATOM 136 O O . CYS A 1 18 ? -0.269 10.177 -6.432 1.00 98.69 ? 18 CYS A O 1 P62894 UNP 18 C +ATOM 137 S SG . CYS A 1 18 ? 1.515 13.149 -3.344 1.00 98.69 ? 18 CYS A SG 1 P62894 UNP 18 C +ATOM 138 N N . HIS A 1 19 ? -2.062 10.063 -5.090 1.00 98.81 ? 19 HIS A N 1 P62894 UNP 19 H +ATOM 139 C CA . HIS A 1 19 ? -2.526 8.768 -5.582 1.00 98.81 ? 19 HIS A CA 1 P62894 UNP 19 H +ATOM 140 C C . HIS A 1 19 ? -4.002 8.771 -5.984 1.00 98.81 ? 19 HIS A C 1 P62894 UNP 19 H +ATOM 141 C CB . HIS A 1 19 ? -2.235 7.700 -4.522 1.00 98.81 ? 19 HIS A CB 1 P62894 UNP 19 H +ATOM 142 O O . HIS A 1 19 ? -4.810 9.570 -5.506 1.00 98.81 ? 19 HIS A O 1 P62894 UNP 19 H +ATOM 143 C CG . HIS A 1 19 ? -0.759 7.503 -4.289 1.00 98.81 ? 19 HIS A CG 1 P62894 UNP 19 H +ATOM 144 C CD2 . HIS A 1 19 ? -0.028 7.944 -3.218 1.00 98.81 ? 19 HIS A CD2 1 P62894 UNP 19 H +ATOM 145 N ND1 . HIS A 1 19 ? 0.105 6.834 -5.120 1.00 98.81 ? 19 HIS A ND1 1 P62894 UNP 19 H +ATOM 146 C CE1 . HIS A 1 19 ? 1.314 6.832 -4.540 1.00 98.81 ? 19 HIS A CE1 1 P62894 UNP 19 H +ATOM 147 N NE2 . HIS A 1 19 ? 1.292 7.518 -3.390 1.00 98.81 ? 19 HIS A NE2 1 P62894 UNP 19 H +ATOM 148 N N . THR A 1 20 ? -4.331 7.829 -6.861 1.00 98.69 ? 20 THR A N 1 P62894 UNP 20 T +ATOM 149 C CA . THR A 1 20 ? -5.685 7.363 -7.187 1.00 98.69 ? 20 THR A CA 1 P62894 UNP 20 T +ATOM 150 C C . THR A 1 20 ? -5.741 5.853 -6.944 1.00 98.69 ? 20 THR A C 1 P62894 UNP 20 T +ATOM 151 C CB . THR A 1 20 ? -6.067 7.684 -8.641 1.00 98.69 ? 20 THR A CB 1 P62894 UNP 20 T +ATOM 152 O O . THR A 1 20 ? -4.690 5.203 -6.880 1.00 98.69 ? 20 THR A O 1 P62894 UNP 20 T +ATOM 153 C CG2 . THR A 1 20 ? -6.065 9.186 -8.920 1.00 98.69 ? 20 THR A CG2 1 P62894 UNP 20 T +ATOM 154 O OG1 . THR A 1 20 ? -5.135 7.091 -9.515 1.00 98.69 ? 20 THR A OG1 1 P62894 UNP 20 T +ATOM 155 N N . VAL A 1 21 ? -6.942 5.304 -6.765 1.00 98.69 ? 21 VAL A N 1 P62894 UNP 21 V +ATOM 156 C CA . VAL A 1 21 ? -7.151 3.878 -6.443 1.00 98.69 ? 21 VAL A CA 1 P62894 UNP 21 V +ATOM 157 C C . VAL A 1 21 ? -8.022 3.161 -7.468 1.00 98.69 ? 21 VAL A C 1 P62894 UNP 21 V +ATOM 158 C CB . VAL A 1 21 ? -7.724 3.681 -5.023 1.00 98.69 ? 21 VAL A CB 1 P62894 UNP 21 V +ATOM 159 O O . VAL A 1 21 ? -7.893 1.947 -7.588 1.00 98.69 ? 21 VAL A O 1 P62894 UNP 21 V +ATOM 160 C CG1 . VAL A 1 21 ? -6.673 4.046 -3.967 1.00 98.69 ? 21 VAL A CG1 1 P62894 UNP 21 V +ATOM 161 C CG2 . VAL A 1 21 ? -8.990 4.511 -4.772 1.00 98.69 ? 21 VAL A CG2 1 P62894 UNP 21 V +ATOM 162 N N . GLU A 1 22 ? -8.839 3.889 -8.240 1.00 97.94 ? 22 GLU A N 1 P62894 UNP 22 E +ATOM 163 C CA . GLU A 1 22 ? -9.741 3.272 -9.212 1.00 97.94 ? 22 GLU A CA 1 P62894 UNP 22 E +ATOM 164 C C . GLU A 1 22 ? -8.974 2.634 -10.376 1.00 97.94 ? 22 GLU A C 1 P62894 UNP 22 E +ATOM 165 C CB . GLU A 1 22 ? -10.770 4.271 -9.775 1.00 97.94 ? 22 GLU A CB 1 P62894 UNP 22 E +ATOM 166 O O . GLU A 1 22 ? -7.900 3.106 -10.785 1.00 97.94 ? 22 GLU A O 1 P62894 UNP 22 E +ATOM 167 C CG . GLU A 1 22 ? -11.559 5.091 -8.733 1.00 97.94 ? 22 GLU A CG 1 P62894 UNP 22 E +ATOM 168 C CD . GLU A 1 22 ? -11.016 6.511 -8.488 1.00 97.94 ? 22 GLU A CD 1 P62894 UNP 22 E +ATOM 169 O OE1 . GLU A 1 22 ? -11.678 7.279 -7.756 1.00 97.94 ? 22 GLU A OE1 1 P62894 UNP 22 E +ATOM 170 O OE2 . GLU A 1 22 ? -9.891 6.826 -8.953 1.00 97.94 ? 22 GLU A OE2 1 P62894 UNP 22 E +ATOM 171 N N . LYS A 1 23 ? -9.561 1.583 -10.954 1.00 97.81 ? 23 LYS A N 1 P62894 UNP 23 K +ATOM 172 C CA . LYS A 1 23 ? -9.078 0.957 -12.184 1.00 97.81 ? 23 LYS A CA 1 P62894 UNP 23 K +ATOM 173 C C . LYS A 1 23 ? -8.997 1.972 -13.321 1.00 97.81 ? 23 LYS A C 1 P62894 UNP 23 K +ATOM 174 C CB . LYS A 1 23 ? -10.014 -0.201 -12.536 1.00 97.81 ? 23 LYS A CB 1 P62894 UNP 23 K +ATOM 175 O O . LYS A 1 23 ? -9.953 2.683 -13.606 1.00 97.81 ? 23 LYS A O 1 P62894 UNP 23 K +ATOM 176 C CG . LYS A 1 23 ? -9.476 -1.032 -13.707 1.00 97.81 ? 23 LYS A CG 1 P62894 UNP 23 K +ATOM 177 C CD . LYS A 1 23 ? -10.341 -2.283 -13.859 1.00 97.81 ? 23 LYS A CD 1 P62894 UNP 23 K +ATOM 178 C CE . LYS A 1 23 ? -9.811 -3.188 -14.971 1.00 97.81 ? 23 LYS A CE 1 P62894 UNP 23 K +ATOM 179 N NZ . LYS A 1 23 ? -10.639 -4.414 -15.050 1.00 97.81 ? 23 LYS A NZ 1 P62894 UNP 23 K +ATOM 180 N N . GLY A 1 24 ? -7.837 2.041 -13.975 1.00 96.44 ? 24 GLY A N 1 P62894 UNP 24 G +ATOM 181 C CA . GLY A 1 24 ? -7.586 3.021 -15.040 1.00 96.44 ? 24 GLY A CA 1 P62894 UNP 24 G +ATOM 182 C C . GLY A 1 24 ? -7.456 4.468 -14.546 1.00 96.44 ? 24 GLY A C 1 P62894 UNP 24 G +ATOM 183 O O . GLY A 1 24 ? -7.372 5.387 -15.359 1.00 96.44 ? 24 GLY A O 1 P62894 UNP 24 G +ATOM 184 N N . GLY A 1 25 ? -7.416 4.689 -13.229 1.00 97.69 ? 25 GLY A N 1 P62894 UNP 25 G +ATOM 185 C CA . GLY A 1 25 ? -7.231 6.012 -12.649 1.00 97.69 ? 25 GLY A CA 1 P62894 UNP 25 G +ATOM 186 C C . GLY A 1 25 ? -5.881 6.631 -13.022 1.00 97.69 ? 25 GLY A C 1 P62894 UNP 25 G +ATOM 187 O O . GLY A 1 25 ? -4.862 5.952 -13.167 1.00 97.69 ? 25 GLY A O 1 P62894 UNP 25 G +ATOM 188 N N . LYS A 1 26 ? -5.855 7.962 -13.137 1.00 97.88 ? 26 LYS A N 1 P62894 UNP 26 K +ATOM 189 C CA . LYS A 1 26 ? -4.644 8.710 -13.498 1.00 97.88 ? 26 LYS A CA 1 P62894 UNP 26 K +ATOM 190 C C . LYS A 1 26 ? -3.524 8.544 -12.472 1.00 97.88 ? 26 LYS A C 1 P62894 UNP 26 K +ATOM 191 C CB . LYS A 1 26 ? -4.969 10.194 -13.737 1.00 97.88 ? 26 LYS A CB 1 P62894 UNP 26 K +ATOM 192 O O . LYS A 1 26 ? -3.765 8.556 -11.262 1.00 97.88 ? 26 LYS A O 1 P62894 UNP 26 K +ATOM 193 C CG . LYS A 1 26 ? -5.456 10.941 -12.479 1.00 97.88 ? 26 LYS A CG 1 P62894 UNP 26 K +ATOM 194 C CD . LYS A 1 26 ? -5.803 12.390 -12.829 1.00 97.88 ? 26 LYS A CD 1 P62894 UNP 26 K +ATOM 195 C CE . LYS A 1 26 ? -6.352 13.132 -11.606 1.00 97.88 ? 26 LYS A CE 1 P62894 UNP 26 K +ATOM 196 N NZ . LYS A 1 26 ? -6.803 14.498 -11.982 1.00 97.88 ? 26 LYS A NZ 1 P62894 UNP 26 K +ATOM 197 N N . HIS A 1 27 ? -2.284 8.510 -12.946 1.00 98.44 ? 27 HIS A N 1 P62894 UNP 27 H +ATOM 198 C CA . HIS A 1 27 ? -1.140 8.836 -12.100 1.00 98.44 ? 27 HIS A CA 1 P62894 UNP 27 H +ATOM 199 C C . HIS A 1 27 ? -1.205 10.313 -11.683 1.00 98.44 ? 27 HIS A C 1 P62894 UNP 27 H +ATOM 200 C CB . HIS A 1 27 ? 0.159 8.518 -12.842 1.00 98.44 ? 27 HIS A CB 1 P62894 UNP 27 H +ATOM 201 O O . HIS A 1 27 ? -1.708 11.159 -12.427 1.00 98.44 ? 27 HIS A O 1 P62894 UNP 27 H +ATOM 202 C CG . HIS A 1 27 ? 0.256 7.086 -13.307 1.00 98.44 ? 27 HIS A CG 1 P62894 UNP 27 H +ATOM 203 C CD2 . HIS A 1 27 ? 0.921 6.647 -14.416 1.00 98.44 ? 27 HIS A CD2 1 P62894 UNP 27 H +ATOM 204 N ND1 . HIS A 1 27 ? -0.364 5.990 -12.742 1.00 98.44 ? 27 HIS A ND1 1 P62894 UNP 27 H +ATOM 205 C CE1 . HIS A 1 27 ? -0.062 4.913 -13.486 1.00 98.44 ? 27 HIS A CE1 1 P62894 UNP 27 H +ATOM 206 N NE2 . HIS A 1 27 ? 0.719 5.276 -14.505 1.00 98.44 ? 27 HIS A NE2 1 P62894 UNP 27 H +ATOM 207 N N . LYS A 1 28 ? -0.713 10.625 -10.485 1.00 98.06 ? 28 LYS A N 1 P62894 UNP 28 K +ATOM 208 C CA . LYS A 1 28 ? -0.452 12.007 -10.055 1.00 98.06 ? 28 LYS A CA 1 P62894 UNP 28 K +ATOM 209 C C . LYS A 1 28 ? 1.052 12.123 -9.795 1.00 98.06 ? 28 LYS A C 1 P62894 UNP 28 K +ATOM 210 C CB . LYS A 1 28 ? -1.340 12.391 -8.855 1.00 98.06 ? 28 LYS A CB 1 P62894 UNP 28 K +ATOM 211 O O . LYS A 1 28 ? 1.846 11.567 -10.546 1.00 98.06 ? 28 LYS A O 1 P62894 UNP 28 K +ATOM 212 C CG . LYS A 1 28 ? -2.851 12.239 -9.071 1.00 98.06 ? 28 LYS A CG 1 P62894 UNP 28 K +ATOM 213 C CD . LYS A 1 28 ? -3.587 12.679 -7.796 1.00 98.06 ? 28 LYS A CD 1 P62894 UNP 28 K +ATOM 214 C CE . LYS A 1 28 ? -5.104 12.618 -7.982 1.00 98.06 ? 28 LYS A CE 1 P62894 UNP 28 K +ATOM 215 N NZ . LYS A 1 28 ? -5.813 12.959 -6.727 1.00 98.06 ? 28 LYS A NZ 1 P62894 UNP 28 K +ATOM 216 N N . THR A 1 29 ? 1.457 12.780 -8.710 1.00 97.81 ? 29 THR A N 1 P62894 UNP 29 T +ATOM 217 C CA . THR A 1 29 ? 2.847 12.740 -8.233 1.00 97.81 ? 29 THR A CA 1 P62894 UNP 29 T +ATOM 218 C C . THR A 1 29 ? 3.306 11.310 -7.929 1.00 97.81 ? 29 THR A C 1 P62894 UNP 29 T +ATOM 219 C CB . THR A 1 29 ? 2.991 13.588 -6.963 1.00 97.81 ? 29 THR A CB 1 P62894 UNP 29 T +ATOM 220 O O . THR A 1 29 ? 4.477 10.987 -8.104 1.00 97.81 ? 29 THR A O 1 P62894 UNP 29 T +ATOM 221 C CG2 . THR A 1 29 ? 4.447 13.867 -6.598 1.00 97.81 ? 29 THR A CG2 1 P62894 UNP 29 T +ATOM 222 O OG1 . THR A 1 29 ? 2.355 14.832 -7.144 1.00 97.81 ? 29 THR A OG1 1 P62894 UNP 29 T +ATOM 223 N N . GLY A 1 30 ? 2.391 10.452 -7.472 1.00 98.50 ? 30 GLY A N 1 P62894 UNP 30 G +ATOM 224 C CA . GLY A 1 30 ? 2.602 9.021 -7.289 1.00 98.50 ? 30 GLY A CA 1 P62894 UNP 30 G +ATOM 225 C C . GLY A 1 30 ? 1.811 8.174 -8.297 1.00 98.50 ? 30 GLY A C 1 P62894 UNP 30 G +ATOM 226 O O . GLY A 1 30 ? 0.922 8.679 -8.994 1.00 98.50 ? 30 GLY A O 1 P62894 UNP 30 G +ATOM 227 N N . PRO A 1 31 ? 2.113 6.867 -8.372 1.00 98.62 ? 31 PRO A N 1 P62894 UNP 31 P +ATOM 228 C CA . PRO A 1 31 ? 1.412 5.931 -9.243 1.00 98.62 ? 31 PRO A CA 1 P62894 UNP 31 P +ATOM 229 C C . PRO A 1 31 ? -0.062 5.780 -8.862 1.00 98.62 ? 31 PRO A C 1 P62894 UNP 31 P +ATOM 230 C CB . PRO A 1 31 ? 2.147 4.597 -9.073 1.00 98.62 ? 31 PRO A CB 1 P62894 UNP 31 P +ATOM 231 O O . PRO A 1 31 ? -0.455 5.969 -7.709 1.00 98.62 ? 31 PRO A O 1 P62894 UNP 31 P +ATOM 232 C CG . PRO A 1 31 ? 2.693 4.697 -7.650 1.00 98.62 ? 31 PRO A CG 1 P62894 UNP 31 P +ATOM 233 C CD . PRO A 1 31 ? 3.118 6.156 -7.595 1.00 98.62 ? 31 PRO A CD 1 P62894 UNP 31 P +ATOM 234 N N . ASN A 1 32 ? -0.862 5.331 -9.825 1.00 98.69 ? 32 ASN A N 1 P62894 UNP 32 N +ATOM 235 C CA . ASN A 1 32 ? -2.162 4.743 -9.522 1.00 98.69 ? 32 ASN A CA 1 P62894 UNP 32 N +ATOM 236 C C . ASN A 1 32 ? -1.946 3.428 -8.753 1.00 98.69 ? 32 ASN A C 1 P62894 UNP 32 N +ATOM 237 C CB . ASN A 1 32 ? -2.958 4.565 -10.822 1.00 98.69 ? 32 ASN A CB 1 P62894 UNP 32 N +ATOM 238 O O . ASN A 1 32 ? -1.004 2.673 -9.026 1.00 98.69 ? 32 ASN A O 1 P62894 UNP 32 N +ATOM 239 C CG . ASN A 1 32 ? -4.221 3.749 -10.612 1.00 98.69 ? 32 ASN A CG 1 P62894 UNP 32 N +ATOM 240 N ND2 . ASN A 1 32 ? -5.330 4.346 -10.262 1.00 98.69 ? 32 ASN A ND2 1 P62894 UNP 32 N +ATOM 241 O OD1 . ASN A 1 32 ? -4.180 2.539 -10.685 1.00 98.69 ? 32 ASN A OD1 1 P62894 UNP 32 N +ATOM 242 N N . LEU A 1 33 ? -2.791 3.191 -7.753 1.00 98.75 ? 33 LEU A N 1 P62894 UNP 33 L +ATOM 243 C CA . LEU A 1 33 ? -2.652 2.065 -6.838 1.00 98.75 ? 33 LEU A CA 1 P62894 UNP 33 L +ATOM 244 C C . LEU A 1 33 ? -3.570 0.889 -7.180 1.00 98.75 ? 33 LEU A C 1 P62894 UNP 33 L +ATOM 245 C CB . LEU A 1 33 ? -2.830 2.544 -5.386 1.00 98.75 ? 33 LEU A CB 1 P62894 UNP 33 L +ATOM 246 O O . LEU A 1 33 ? -3.526 -0.099 -6.462 1.00 98.75 ? 33 LEU A O 1 P62894 UNP 33 L +ATOM 247 C CG . LEU A 1 33 ? -1.850 3.642 -4.933 1.00 98.75 ? 33 LEU A CG 1 P62894 UNP 33 L +ATOM 248 C CD1 . LEU A 1 33 ? -2.140 3.999 -3.476 1.00 98.75 ? 33 LEU A CD1 1 P62894 UNP 33 L +ATOM 249 C CD2 . LEU A 1 33 ? -0.384 3.213 -5.047 1.00 98.75 ? 33 LEU A CD2 1 P62894 UNP 33 L +ATOM 250 N N . HIS A 1 34 ? -4.360 0.936 -8.254 1.00 98.62 ? 34 HIS A N 1 P62894 UNP 34 H +ATOM 251 C CA . HIS A 1 34 ? -5.155 -0.222 -8.657 1.00 98.62 ? 34 HIS A CA 1 P62894 UNP 34 H +ATOM 252 C C . HIS A 1 34 ? -4.253 -1.444 -8.919 1.00 98.62 ? 34 HIS A C 1 P62894 UNP 34 H +ATOM 253 C CB . HIS A 1 34 ? -6.021 0.121 -9.869 1.00 98.62 ? 34 HIS A CB 1 P62894 UNP 34 H +ATOM 254 O O . HIS A 1 34 ? -3.151 -1.325 -9.482 1.00 98.62 ? 34 HIS A O 1 P62894 UNP 34 H +ATOM 255 C CG . HIS A 1 34 ? -6.937 -1.008 -10.245 1.00 98.62 ? 34 HIS A CG 1 P62894 UNP 34 H +ATOM 256 C CD2 . HIS A 1 34 ? -6.725 -1.901 -11.259 1.00 98.62 ? 34 HIS A CD2 1 P62894 UNP 34 H +ATOM 257 N ND1 . HIS A 1 34 ? -8.099 -1.385 -9.610 1.00 98.62 ? 34 HIS A ND1 1 P62894 UNP 34 H +ATOM 258 C CE1 . HIS A 1 34 ? -8.557 -2.495 -10.214 1.00 98.62 ? 34 HIS A CE1 1 P62894 UNP 34 H +ATOM 259 N NE2 . HIS A 1 34 ? -7.760 -2.833 -11.246 1.00 98.62 ? 34 HIS A NE2 1 P62894 UNP 34 H +ATOM 260 N N . GLY A 1 35 ? -4.704 -2.614 -8.460 1.00 98.00 ? 35 GLY A N 1 P62894 UNP 35 G +ATOM 261 C CA . GLY A 1 35 ? -3.950 -3.865 -8.502 1.00 98.00 ? 35 GLY A CA 1 P62894 UNP 35 G +ATOM 262 C C . GLY A 1 35 ? -2.677 -3.846 -7.648 1.00 98.00 ? 35 GLY A C 1 P62894 UNP 35 G +ATOM 263 O O . GLY A 1 35 ? -1.671 -4.430 -8.045 1.00 98.00 ? 35 GLY A O 1 P62894 UNP 35 G +ATOM 264 N N . LEU A 1 36 ? -2.661 -3.110 -6.527 1.00 98.50 ? 36 LEU A N 1 P62894 UNP 36 L +ATOM 265 C CA . LEU A 1 36 ? -1.483 -3.019 -5.655 1.00 98.50 ? 36 LEU A CA 1 P62894 UNP 36 L +ATOM 266 C C . LEU A 1 36 ? -1.184 -4.343 -4.946 1.00 98.50 ? 36 LEU A C 1 P62894 UNP 36 L +ATOM 267 C CB . LEU A 1 36 ? -1.672 -1.881 -4.633 1.00 98.50 ? 36 LEU A CB 1 P62894 UNP 36 L +ATOM 268 O O . LEU A 1 36 ? -0.033 -4.772 -4.930 1.00 98.50 ? 36 LEU A O 1 P62894 UNP 36 L +ATOM 269 C CG . LEU A 1 36 ? -0.514 -1.677 -3.642 1.00 98.50 ? 36 LEU A CG 1 P62894 UNP 36 L +ATOM 270 C CD1 . LEU A 1 36 ? 0.748 -1.203 -4.368 1.00 98.50 ? 36 LEU A CD1 1 P62894 UNP 36 L +ATOM 271 C CD2 . LEU A 1 36 ? -0.903 -0.609 -2.619 1.00 98.50 ? 36 LEU A CD2 1 P62894 UNP 36 L +ATOM 272 N N . PHE A 1 37 ? -2.194 -4.970 -4.343 1.00 98.38 ? 37 PHE A N 1 P62894 UNP 37 F +ATOM 273 C CA . PHE A 1 37 ? -2.016 -6.186 -3.549 1.00 98.38 ? 37 PHE A CA 1 P62894 UNP 37 F +ATOM 274 C C . PHE A 1 37 ? -1.644 -7.370 -4.449 1.00 98.38 ? 37 PHE A C 1 P62894 UNP 37 F +ATOM 275 C CB . PHE A 1 37 ? -3.272 -6.466 -2.710 1.00 98.38 ? 37 PHE A CB 1 P62894 UNP 37 F +ATOM 276 O O . PHE A 1 37 ? -2.269 -7.600 -5.479 1.00 98.38 ? 37 PHE A O 1 P62894 UNP 37 F +ATOM 277 C CG . PHE A 1 37 ? -3.442 -5.518 -1.535 1.00 98.38 ? 37 PHE A CG 1 P62894 UNP 37 F +ATOM 278 C CD1 . PHE A 1 37 ? -3.134 -5.943 -0.227 1.00 98.38 ? 37 PHE A CD1 1 P62894 UNP 37 F +ATOM 279 C CD2 . PHE A 1 37 ? -3.884 -4.201 -1.750 1.00 98.38 ? 37 PHE A CD2 1 P62894 UNP 37 F +ATOM 280 C CE1 . PHE A 1 37 ? -3.281 -5.059 0.858 1.00 98.38 ? 37 PHE A CE1 1 P62894 UNP 37 F +ATOM 281 C CE2 . PHE A 1 37 ? -3.987 -3.308 -0.673 1.00 98.38 ? 37 PHE A CE2 1 P62894 UNP 37 F +ATOM 282 C CZ . PHE A 1 37 ? -3.708 -3.739 0.633 1.00 98.38 ? 37 PHE A CZ 1 P62894 UNP 37 F +ATOM 283 N N . GLY A 1 38 ? -0.597 -8.106 -4.074 1.00 98.12 ? 38 GLY A N 1 P62894 UNP 38 G +ATOM 284 C CA . GLY A 1 38 ? -0.015 -9.192 -4.869 1.00 98.12 ? 38 GLY A CA 1 P62894 UNP 38 G +ATOM 285 C C . GLY A 1 38 ? 0.975 -8.732 -5.946 1.00 98.12 ? 38 GLY A C 1 P62894 UNP 38 G +ATOM 286 O O . GLY A 1 38 ? 1.689 -9.560 -6.511 1.00 98.12 ? 38 GLY A O 1 P62894 UNP 38 G +ATOM 287 N N . ARG A 1 39 ? 1.091 -7.423 -6.209 1.00 98.00 ? 39 ARG A N 1 P62894 UNP 39 R +ATOM 288 C CA . ARG A 1 39 ? 2.026 -6.876 -7.202 1.00 98.00 ? 39 ARG A CA 1 P62894 UNP 39 R +ATOM 289 C C . ARG A 1 39 ? 3.385 -6.558 -6.573 1.00 98.00 ? 39 ARG A C 1 P62894 UNP 39 R +ATOM 290 C CB . ARG A 1 39 ? 1.363 -5.672 -7.889 1.00 98.00 ? 39 ARG A CB 1 P62894 UNP 39 R +ATOM 291 O O . ARG A 1 39 ? 3.463 -6.057 -5.450 1.00 98.00 ? 39 ARG A O 1 P62894 UNP 39 R +ATOM 292 C CG . ARG A 1 39 ? 2.149 -5.182 -9.109 1.00 98.00 ? 39 ARG A CG 1 P62894 UNP 39 R +ATOM 293 C CD . ARG A 1 39 ? 1.414 -4.076 -9.879 1.00 98.00 ? 39 ARG A CD 1 P62894 UNP 39 R +ATOM 294 N NE . ARG A 1 39 ? 1.363 -2.799 -9.136 1.00 98.00 ? 39 ARG A NE 1 P62894 UNP 39 R +ATOM 295 N NH1 . ARG A 1 39 ? -0.399 -1.878 -10.292 1.00 98.00 ? 39 ARG A NH1 1 P62894 UNP 39 R +ATOM 296 N NH2 . ARG A 1 39 ? 0.461 -0.770 -8.581 1.00 98.00 ? 39 ARG A NH2 1 P62894 UNP 39 R +ATOM 297 C CZ . ARG A 1 39 ? 0.486 -1.827 -9.342 1.00 98.00 ? 39 ARG A CZ 1 P62894 UNP 39 R +ATOM 298 N N . LYS A 1 40 ? 4.472 -6.799 -7.315 1.00 98.38 ? 40 LYS A N 1 P62894 UNP 40 K +ATOM 299 C CA . LYS A 1 40 ? 5.823 -6.373 -6.912 1.00 98.38 ? 40 LYS A CA 1 P62894 UNP 40 K +ATOM 300 C C . LYS A 1 40 ? 5.986 -4.850 -6.934 1.00 98.38 ? 40 LYS A C 1 P62894 UNP 40 K +ATOM 301 C CB . LYS A 1 40 ? 6.914 -7.078 -7.737 1.00 98.38 ? 40 LYS A CB 1 P62894 UNP 40 K +ATOM 302 O O . LYS A 1 40 ? 5.253 -4.129 -7.618 1.00 98.38 ? 40 LYS A O 1 P62894 UNP 40 K +ATOM 303 C CG . LYS A 1 40 ? 7.121 -8.531 -7.281 1.00 98.38 ? 40 LYS A CG 1 P62894 UNP 40 K +ATOM 304 C CD . LYS A 1 40 ? 8.356 -9.148 -7.953 1.00 98.38 ? 40 LYS A CD 1 P62894 UNP 40 K +ATOM 305 C CE . LYS A 1 40 ? 8.596 -10.559 -7.403 1.00 98.38 ? 40 LYS A CE 1 P62894 UNP 40 K +ATOM 306 N NZ . LYS A 1 40 ? 9.782 -11.202 -8.024 1.00 98.38 ? 40 LYS A NZ 1 P62894 UNP 40 K +ATOM 307 N N . THR A 1 41 ? 6.965 -4.349 -6.187 1.00 98.38 ? 41 THR A N 1 P62894 UNP 41 T +ATOM 308 C CA . THR A 1 41 ? 7.318 -2.923 -6.171 1.00 98.38 ? 41 THR A CA 1 P62894 UNP 41 T +ATOM 309 C C . THR A 1 41 ? 7.684 -2.389 -7.557 1.00 98.38 ? 41 THR A C 1 P62894 UNP 41 T +ATOM 310 C CB . THR A 1 41 ? 8.469 -2.632 -5.205 1.00 98.38 ? 41 THR A CB 1 P62894 UNP 41 T +ATOM 311 O O . THR A 1 41 ? 8.295 -3.078 -8.369 1.00 98.38 ? 41 THR A O 1 P62894 UNP 41 T +ATOM 312 C CG2 . THR A 1 41 ? 8.056 -2.872 -3.767 1.00 98.38 ? 41 THR A CG2 1 P62894 UNP 41 T +ATOM 313 O OG1 . THR A 1 41 ? 9.592 -3.442 -5.465 1.00 98.38 ? 41 THR A OG1 1 P62894 UNP 41 T +ATOM 314 N N . GLY A 1 42 ? 7.320 -1.135 -7.829 1.00 98.12 ? 42 GLY A N 1 P62894 UNP 42 G +ATOM 315 C CA . GLY A 1 42 ? 7.695 -0.453 -9.068 1.00 98.12 ? 42 GLY A CA 1 P62894 UNP 42 G +ATOM 316 C C . GLY A 1 42 ? 7.007 -0.943 -10.348 1.00 98.12 ? 42 GLY A C 1 P62894 UNP 42 G +ATOM 317 O O . GLY A 1 42 ? 7.585 -0.784 -11.415 1.00 98.12 ? 42 GLY A O 1 P62894 UNP 42 G +ATOM 318 N N . GLN A 1 43 ? 5.817 -1.550 -10.255 1.00 98.12 ? 43 GLN A N 1 P62894 UNP 43 Q +ATOM 319 C CA . GLN A 1 43 ? 5.145 -2.210 -11.391 1.00 98.12 ? 43 GLN A CA 1 P62894 UNP 43 Q +ATOM 320 C C . GLN A 1 43 ? 3.797 -1.588 -11.806 1.00 98.12 ? 43 GLN A C 1 P62894 UNP 43 Q +ATOM 321 C CB . GLN A 1 43 ? 4.966 -3.707 -11.081 1.00 98.12 ? 43 GLN A CB 1 P62894 UNP 43 Q +ATOM 322 O O . GLN A 1 43 ? 3.053 -2.218 -12.553 1.00 98.12 ? 43 GLN A O 1 P62894 UNP 43 Q +ATOM 323 C CG . GLN A 1 43 ? 6.258 -4.500 -10.862 1.00 98.12 ? 43 GLN A CG 1 P62894 UNP 43 Q +ATOM 324 C CD . GLN A 1 43 ? 7.152 -4.523 -12.092 1.00 98.12 ? 43 GLN A CD 1 P62894 UNP 43 Q +ATOM 325 N NE2 . GLN A 1 43 ? 8.406 -4.154 -11.967 1.00 98.12 ? 43 GLN A NE2 1 P62894 UNP 43 Q +ATOM 326 O OE1 . GLN A 1 43 ? 6.739 -4.881 -13.178 1.00 98.12 ? 43 GLN A OE1 1 P62894 UNP 43 Q +ATOM 327 N N . ALA A 1 44 ? 3.417 -0.394 -11.326 1.00 97.94 ? 44 ALA A N 1 P62894 UNP 44 A +ATOM 328 C CA . ALA A 1 44 ? 2.233 0.263 -11.895 1.00 97.94 ? 44 ALA A CA 1 P62894 UNP 44 A +ATOM 329 C C . ALA A 1 44 ? 2.503 0.608 -13.373 1.00 97.94 ? 44 ALA A C 1 P62894 UNP 44 A +ATOM 330 C CB . ALA A 1 44 ? 1.821 1.506 -11.106 1.00 97.94 ? 44 ALA A CB 1 P62894 UNP 44 A +ATOM 331 O O . ALA A 1 44 ? 3.476 1.322 -13.641 1.00 97.94 ? 44 ALA A O 1 P62894 UNP 44 A +ATOM 332 N N . PRO A 1 45 ? 1.678 0.132 -14.323 1.00 96.56 ? 45 PRO A N 1 P62894 UNP 45 P +ATOM 333 C CA . PRO A 1 45 ? 1.904 0.381 -15.742 1.00 96.56 ? 45 PRO A CA 1 P62894 UNP 45 P +ATOM 334 C C . PRO A 1 45 ? 1.910 1.878 -16.045 1.00 96.56 ? 45 PRO A C 1 P62894 UNP 45 P +ATOM 335 C CB . PRO A 1 45 ? 0.765 -0.331 -16.481 1.00 96.56 ? 45 PRO A CB 1 P62894 UNP 45 P +ATOM 336 O O . PRO A 1 45 ? 1.027 2.587 -15.581 1.00 96.56 ? 45 PRO A O 1 P62894 UNP 45 P +ATOM 337 C CG . PRO A 1 45 ? 0.324 -1.414 -15.500 1.00 96.56 ? 45 PRO A CG 1 P62894 UNP 45 P +ATOM 338 C CD . PRO A 1 45 ? 0.533 -0.751 -14.145 1.00 96.56 ? 45 PRO A CD 1 P62894 UNP 45 P +ATOM 339 N N . GLY A 1 46 ? 2.892 2.347 -16.818 1.00 97.44 ? 46 GLY A N 1 P62894 UNP 46 G +ATOM 340 C CA . GLY A 1 46 ? 2.986 3.746 -17.253 1.00 97.44 ? 46 GLY A CA 1 P62894 UNP 46 G +ATOM 341 C C . GLY A 1 46 ? 3.595 4.724 -16.240 1.00 97.44 ? 46 GLY A C 1 P62894 UNP 46 G +ATOM 342 O O . GLY A 1 46 ? 3.867 5.867 -16.606 1.00 97.44 ? 46 GLY A O 1 P62894 UNP 46 G +ATOM 343 N N . PHE A 1 47 ? 3.872 4.311 -14.997 1.00 98.44 ? 47 PHE A N 1 P62894 UNP 47 F +ATOM 344 C CA . PHE A 1 47 ? 4.500 5.187 -14.005 1.00 98.44 ? 47 PHE A CA 1 P62894 UNP 47 F +ATOM 345 C C . PHE A 1 47 ? 6.027 5.031 -13.975 1.00 98.44 ? 47 PHE A C 1 P62894 UNP 47 F +ATOM 346 C CB . PHE A 1 47 ? 3.883 4.970 -12.622 1.00 98.44 ? 47 PHE A CB 1 P62894 UNP 47 F +ATOM 347 O O . PHE A 1 47 ? 6.555 3.920 -13.949 1.00 98.44 ? 47 PHE A O 1 P62894 UNP 47 F +ATOM 348 C CG . PHE A 1 47 ? 4.290 6.046 -11.634 1.00 98.44 ? 47 PHE A CG 1 P62894 UNP 47 F +ATOM 349 C CD1 . PHE A 1 47 ? 5.367 5.841 -10.756 1.00 98.44 ? 47 PHE A CD1 1 P62894 UNP 47 F +ATOM 350 C CD2 . PHE A 1 47 ? 3.627 7.286 -11.638 1.00 98.44 ? 47 PHE A CD2 1 P62894 UNP 47 F +ATOM 351 C CE1 . PHE A 1 47 ? 5.775 6.863 -9.884 1.00 98.44 ? 47 PHE A CE1 1 P62894 UNP 47 F +ATOM 352 C CE2 . PHE A 1 47 ? 4.021 8.307 -10.756 1.00 98.44 ? 47 PHE A CE2 1 P62894 UNP 47 F +ATOM 353 C CZ . PHE A 1 47 ? 5.098 8.095 -9.880 1.00 98.44 ? 47 PHE A CZ 1 P62894 UNP 47 F +ATOM 354 N N . SER A 1 48 ? 6.751 6.151 -13.902 1.00 98.00 ? 48 SER A N 1 P62894 UNP 48 S +ATOM 355 C CA . SER A 1 48 ? 8.213 6.154 -13.777 1.00 98.00 ? 48 SER A CA 1 P62894 UNP 48 S +ATOM 356 C C . SER A 1 48 ? 8.646 6.106 -12.310 1.00 98.00 ? 48 SER A C 1 P62894 UNP 48 S +ATOM 357 C CB . SER A 1 48 ? 8.813 7.357 -14.502 1.00 98.00 ? 48 SER A CB 1 P62894 UNP 48 S +ATOM 358 O O . SER A 1 48 ? 8.481 7.064 -11.552 1.00 98.00 ? 48 SER A O 1 P62894 UNP 48 S +ATOM 359 O OG . SER A 1 48 ? 10.222 7.243 -14.504 1.00 98.00 ? 48 SER A OG 1 P62894 UNP 48 S +ATOM 360 N N . TYR A 1 49 ? 9.206 4.972 -11.897 1.00 98.31 ? 49 TYR A N 1 P62894 UNP 49 Y +ATOM 361 C CA . TYR A 1 49 ? 9.676 4.738 -10.533 1.00 98.31 ? 49 TYR A CA 1 P62894 UNP 49 Y +ATOM 362 C C . TYR A 1 49 ? 11.166 5.035 -10.359 1.00 98.31 ? 49 TYR A C 1 P62894 UNP 49 Y +ATOM 363 C CB . TYR A 1 49 ? 9.378 3.292 -10.138 1.00 98.31 ? 49 TYR A CB 1 P62894 UNP 49 Y +ATOM 364 O O . TYR A 1 49 ? 11.958 4.920 -11.292 1.00 98.31 ? 49 TYR A O 1 P62894 UNP 49 Y +ATOM 365 C CG . TYR A 1 49 ? 7.919 3.027 -9.867 1.00 98.31 ? 49 TYR A CG 1 P62894 UNP 49 Y +ATOM 366 C CD1 . TYR A 1 49 ? 7.399 3.236 -8.575 1.00 98.31 ? 49 TYR A CD1 1 P62894 UNP 49 Y +ATOM 367 C CD2 . TYR A 1 49 ? 7.092 2.537 -10.895 1.00 98.31 ? 49 TYR A CD2 1 P62894 UNP 49 Y +ATOM 368 C CE1 . TYR A 1 49 ? 6.062 2.906 -8.297 1.00 98.31 ? 49 TYR A CE1 1 P62894 UNP 49 Y +ATOM 369 C CE2 . TYR A 1 49 ? 5.751 2.219 -10.625 1.00 98.31 ? 49 TYR A CE2 1 P62894 UNP 49 Y +ATOM 370 O OH . TYR A 1 49 ? 3.989 1.971 -9.023 1.00 98.31 ? 49 TYR A OH 1 P62894 UNP 49 Y +ATOM 371 C CZ . TYR A 1 49 ? 5.245 2.380 -9.320 1.00 98.31 ? 49 TYR A CZ 1 P62894 UNP 49 Y +ATOM 372 N N . THR A 1 50 ? 11.569 5.322 -9.117 1.00 97.88 ? 50 THR A N 1 P62894 UNP 50 T +ATOM 373 C CA . THR A 1 50 ? 12.988 5.287 -8.748 1.00 97.88 ? 50 THR A CA 1 P62894 UNP 50 T +ATOM 374 C C . THR A 1 50 ? 13.539 3.869 -8.845 1.00 97.88 ? 50 THR A C 1 P62894 UNP 50 T +ATOM 375 C CB . THR A 1 50 ? 13.253 5.822 -7.331 1.00 97.88 ? 50 THR A CB 1 P62894 UNP 50 T +ATOM 376 O O . THR A 1 50 ? 12.813 2.897 -8.609 1.00 97.88 ? 50 THR A O 1 P62894 UNP 50 T +ATOM 377 C CG2 . THR A 1 50 ? 12.761 7.250 -7.153 1.00 97.88 ? 50 THR A CG2 1 P62894 UNP 50 T +ATOM 378 O OG1 . THR A 1 50 ? 12.625 5.069 -6.317 1.00 97.88 ? 50 THR A OG1 1 P62894 UNP 50 T +ATOM 379 N N . ASP A 1 51 ? 14.839 3.745 -9.112 1.00 98.19 ? 51 ASP A N 1 P62894 UNP 51 D +ATOM 380 C CA . ASP A 1 51 ? 15.520 2.445 -9.099 1.00 98.19 ? 51 ASP A CA 1 P62894 UNP 51 D +ATOM 381 C C . ASP A 1 51 ? 15.402 1.766 -7.735 1.00 98.19 ? 51 ASP A C 1 P62894 UNP 51 D +ATOM 382 C CB . ASP A 1 51 ? 16.986 2.610 -9.512 1.00 98.19 ? 51 ASP A CB 1 P62894 UNP 51 D +ATOM 383 O O . ASP A 1 51 ? 15.133 0.572 -7.667 1.00 98.19 ? 51 ASP A O 1 P62894 UNP 51 D +ATOM 384 C CG . ASP A 1 51 ? 17.110 3.145 -10.940 1.00 98.19 ? 51 ASP A CG 1 P62894 UNP 51 D +ATOM 385 O OD1 . ASP A 1 51 ? 16.250 2.778 -11.782 1.00 98.19 ? 51 ASP A OD1 1 P62894 UNP 51 D +ATOM 386 O OD2 . ASP A 1 51 ? 17.997 3.989 -11.149 1.00 98.19 ? 51 ASP A OD2 1 P62894 UNP 51 D +ATOM 387 N N . ALA A 1 52 ? 15.458 2.541 -6.648 1.00 98.25 ? 52 ALA A N 1 P62894 UNP 52 A +ATOM 388 C CA . ALA A 1 52 ? 15.216 2.042 -5.299 1.00 98.25 ? 52 ALA A CA 1 P62894 UNP 52 A +ATOM 389 C C . ALA A 1 52 ? 13.856 1.338 -5.148 1.00 98.25 ? 52 ALA A C 1 P62894 UNP 52 A +ATOM 390 C CB . ALA A 1 52 ? 15.311 3.224 -4.334 1.00 98.25 ? 52 ALA A CB 1 P62894 UNP 52 A +ATOM 391 O O . ALA A 1 52 ? 13.775 0.274 -4.538 1.00 98.25 ? 52 ALA A O 1 P62894 UNP 52 A +ATOM 392 N N . ASN A 1 53 ? 12.779 1.905 -5.706 1.00 98.12 ? 53 ASN A N 1 P62894 UNP 53 N +ATOM 393 C CA . ASN A 1 53 ? 11.457 1.285 -5.621 1.00 98.12 ? 53 ASN A CA 1 P62894 UNP 53 N +ATOM 394 C C . ASN A 1 53 ? 11.361 0.056 -6.537 1.00 98.12 ? 53 ASN A C 1 P62894 UNP 53 N +ATOM 395 C CB . ASN A 1 53 ? 10.376 2.337 -5.911 1.00 98.12 ? 53 ASN A CB 1 P62894 UNP 53 N +ATOM 396 O O . ASN A 1 53 ? 10.913 -0.993 -6.084 1.00 98.12 ? 53 ASN A O 1 P62894 UNP 53 N +ATOM 397 C CG . ASN A 1 53 ? 8.996 1.889 -5.453 1.00 98.12 ? 53 ASN A CG 1 P62894 UNP 53 N +ATOM 398 N ND2 . ASN A 1 53 ? 8.390 2.611 -4.539 1.00 98.12 ? 53 ASN A ND2 1 P62894 UNP 53 N +ATOM 399 O OD1 . ASN A 1 53 ? 8.426 0.911 -5.901 1.00 98.12 ? 53 ASN A OD1 1 P62894 UNP 53 N +ATOM 400 N N . LYS A 1 54 ? 11.845 0.142 -7.784 1.00 97.50 ? 54 LYS A N 1 P62894 UNP 54 K +ATOM 401 C CA . LYS A 1 54 ? 11.868 -1.007 -8.711 1.00 97.50 ? 54 LYS A CA 1 P62894 UNP 54 K +ATOM 402 C C . LYS A 1 54 ? 12.638 -2.196 -8.124 1.00 97.50 ? 54 LYS A C 1 P62894 UNP 54 K +ATOM 403 C CB . LYS A 1 54 ? 12.479 -0.597 -10.061 1.00 97.50 ? 54 LYS A CB 1 P62894 UNP 54 K +ATOM 404 O O . LYS A 1 54 ? 12.145 -3.319 -8.157 1.00 97.50 ? 54 LYS A O 1 P62894 UNP 54 K +ATOM 405 C CG . LYS A 1 54 ? 11.586 0.377 -10.851 1.00 97.50 ? 54 LYS A CG 1 P62894 UNP 54 K +ATOM 406 C CD . LYS A 1 54 ? 12.174 0.770 -12.219 1.00 97.50 ? 54 LYS A CD 1 P62894 UNP 54 K +ATOM 407 C CE . LYS A 1 54 ? 13.463 1.580 -12.025 1.00 97.50 ? 54 LYS A CE 1 P62894 UNP 54 K +ATOM 408 N NZ . LYS A 1 54 ? 14.149 1.959 -13.283 1.00 97.50 ? 54 LYS A NZ 1 P62894 UNP 54 K +ATOM 409 N N . ASN A 1 55 ? 13.793 -1.937 -7.512 1.00 97.88 ? 55 ASN A N 1 P62894 UNP 55 N +ATOM 410 C CA . ASN A 1 55 ? 14.718 -2.973 -7.052 1.00 97.88 ? 55 ASN A CA 1 P62894 UNP 55 N +ATOM 411 C C . ASN A 1 55 ? 14.442 -3.481 -5.629 1.00 97.88 ? 55 ASN A C 1 P62894 UNP 55 N +ATOM 412 C CB . ASN A 1 55 ? 16.159 -2.457 -7.206 1.00 97.88 ? 55 ASN A CB 1 P62894 UNP 55 N +ATOM 413 O O . ASN A 1 55 ? 15.074 -4.449 -5.216 1.00 97.88 ? 55 ASN A O 1 P62894 UNP 55 N +ATOM 414 C CG . ASN A 1 55 ? 16.539 -2.161 -8.647 1.00 97.88 ? 55 ASN A CG 1 P62894 UNP 55 N +ATOM 415 N ND2 . ASN A 1 55 ? 17.588 -1.402 -8.861 1.00 97.88 ? 55 ASN A ND2 1 P62894 UNP 55 N +ATOM 416 O OD1 . ASN A 1 55 ? 15.912 -2.596 -9.597 1.00 97.88 ? 55 ASN A OD1 1 P62894 UNP 55 N +ATOM 417 N N . LYS A 1 56 ? 13.504 -2.887 -4.871 1.00 98.12 ? 56 LYS A N 1 P62894 UNP 56 K +ATOM 418 C CA . LYS A 1 56 ? 13.155 -3.381 -3.523 1.00 98.12 ? 56 LYS A CA 1 P62894 UNP 56 K +ATOM 419 C C . LYS A 1 56 ? 12.689 -4.843 -3.550 1.00 98.12 ? 56 LYS A C 1 P62894 UNP 56 K +ATOM 420 C CB . LYS A 1 56 ? 12.112 -2.454 -2.871 1.00 98.12 ? 56 LYS A CB 1 P62894 UNP 56 K +ATOM 421 O O . LYS A 1 56 ? 12.915 -5.562 -2.583 1.00 98.12 ? 56 LYS A O 1 P62894 UNP 56 K +ATOM 422 C CG . LYS A 1 56 ? 11.668 -2.887 -1.459 1.00 98.12 ? 56 LYS A CG 1 P62894 UNP 56 K +ATOM 423 C CD . LYS A 1 56 ? 12.799 -2.866 -0.416 1.00 98.12 ? 56 LYS A CD 1 P62894 UNP 56 K +ATOM 424 C CE . LYS A 1 56 ? 12.272 -3.363 0.938 1.00 98.12 ? 56 LYS A CE 1 P62894 UNP 56 K +ATOM 425 N NZ . LYS A 1 56 ? 13.250 -3.144 2.031 1.00 98.12 ? 56 LYS A NZ 1 P62894 UNP 56 K +ATOM 426 N N . GLY A 1 57 ? 12.049 -5.271 -4.640 1.00 96.44 ? 57 GLY A N 1 P62894 UNP 57 G +ATOM 427 C CA . GLY A 1 57 ? 11.796 -6.681 -4.947 1.00 96.44 ? 57 GLY A CA 1 P62894 UNP 57 G +ATOM 428 C C . GLY A 1 57 ? 10.739 -7.372 -4.083 1.00 96.44 ? 57 GLY A C 1 P62894 UNP 57 G +ATOM 429 O O . GLY A 1 57 ? 10.528 -8.571 -4.252 1.00 96.44 ? 57 GLY A O 1 P62894 UNP 57 G +ATOM 430 N N . ILE A 1 58 ? 10.059 -6.643 -3.193 1.00 98.12 ? 58 ILE A N 1 P62894 UNP 58 I +ATOM 431 C CA . ILE A 1 58 ? 8.993 -7.199 -2.353 1.00 98.12 ? 58 ILE A CA 1 P62894 UNP 58 I +ATOM 432 C C . ILE A 1 58 ? 7.668 -7.256 -3.114 1.00 98.12 ? 58 ILE A C 1 P62894 UNP 58 I +ATOM 433 C CB . ILE A 1 58 ? 8.882 -6.497 -0.975 1.00 98.12 ? 58 ILE A CB 1 P62894 UNP 58 I +ATOM 434 O O . ILE A 1 58 ? 7.439 -6.494 -4.057 1.00 98.12 ? 58 ILE A O 1 P62894 UNP 58 I +ATOM 435 C CG1 . ILE A 1 58 ? 8.454 -5.017 -1.004 1.00 98.12 ? 58 ILE A CG1 1 P62894 UNP 58 I +ATOM 436 C CG2 . ILE A 1 58 ? 10.223 -6.607 -0.230 1.00 98.12 ? 58 ILE A CG2 1 P62894 UNP 58 I +ATOM 437 C CD1 . ILE A 1 58 ? 6.942 -4.788 -1.109 1.00 98.12 ? 58 ILE A CD1 1 P62894 UNP 58 I +ATOM 438 N N . THR A 1 59 ? 6.787 -8.148 -2.670 1.00 98.62 ? 59 THR A N 1 P62894 UNP 59 T +ATOM 439 C CA . THR A 1 59 ? 5.385 -8.203 -3.090 1.00 98.62 ? 59 THR A CA 1 P62894 UNP 59 T +ATOM 440 C C . THR A 1 59 ? 4.538 -7.433 -2.091 1.00 98.62 ? 59 THR A C 1 P62894 UNP 59 T +ATOM 441 C CB . THR A 1 59 ? 4.903 -9.654 -3.190 1.00 98.62 ? 59 THR A CB 1 P62894 UNP 59 T +ATOM 442 O O . THR A 1 59 ? 4.650 -7.669 -0.890 1.00 98.62 ? 59 THR A O 1 P62894 UNP 59 T +ATOM 443 C CG2 . THR A 1 59 ? 3.436 -9.753 -3.593 1.00 98.62 ? 59 THR A CG2 1 P62894 UNP 59 T +ATOM 444 O OG1 . THR A 1 59 ? 5.641 -10.321 -4.190 1.00 98.62 ? 59 THR A OG1 1 P62894 UNP 59 T +ATOM 445 N N . TRP A 1 60 ? 3.682 -6.531 -2.569 1.00 98.62 ? 60 TRP A N 1 P62894 UNP 60 W +ATOM 446 C CA . TRP A 1 60 ? 2.796 -5.789 -1.683 1.00 98.62 ? 60 TRP A CA 1 P62894 UNP 60 W +ATOM 447 C C . TRP A 1 60 ? 1.689 -6.680 -1.124 1.00 98.62 ? 60 TRP A C 1 P62894 UNP 60 W +ATOM 448 C CB . TRP A 1 60 ? 2.224 -4.565 -2.391 1.00 98.62 ? 60 TRP A CB 1 P62894 UNP 60 W +ATOM 449 O O . TRP A 1 60 ? 0.878 -7.249 -1.850 1.00 98.62 ? 60 TRP A O 1 P62894 UNP 60 W +ATOM 450 C CG . TRP A 1 60 ? 3.210 -3.473 -2.651 1.00 98.62 ? 60 TRP A CG 1 P62894 UNP 60 W +ATOM 451 C CD1 . TRP A 1 60 ? 3.543 -2.993 -3.867 1.00 98.62 ? 60 TRP A CD1 1 P62894 UNP 60 W +ATOM 452 C CD2 . TRP A 1 60 ? 4.032 -2.746 -1.689 1.00 98.62 ? 60 TRP A CD2 1 P62894 UNP 60 W +ATOM 453 C CE2 . TRP A 1 60 ? 4.815 -1.792 -2.401 1.00 98.62 ? 60 TRP A CE2 1 P62894 UNP 60 W +ATOM 454 C CE3 . TRP A 1 60 ? 4.216 -2.813 -0.291 1.00 98.62 ? 60 TRP A CE3 1 P62894 UNP 60 W +ATOM 455 N NE1 . TRP A 1 60 ? 4.460 -1.971 -3.723 1.00 98.62 ? 60 TRP A NE1 1 P62894 UNP 60 W +ATOM 456 C CH2 . TRP A 1 60 ? 5.911 -1.059 -0.372 1.00 98.62 ? 60 TRP A CH2 1 P62894 UNP 60 W +ATOM 457 C CZ2 . TRP A 1 60 ? 5.733 -0.944 -1.760 1.00 98.62 ? 60 TRP A CZ2 1 P62894 UNP 60 W +ATOM 458 C CZ3 . TRP A 1 60 ? 5.152 -1.990 0.359 1.00 98.62 ? 60 TRP A CZ3 1 P62894 UNP 60 W +ATOM 459 N N . GLY A 1 61 ? 1.640 -6.741 0.196 1.00 98.19 ? 61 GLY A N 1 P62894 UNP 61 G +ATOM 460 C CA . GLY A 1 61 ? 0.577 -7.318 1.007 1.00 98.19 ? 61 GLY A CA 1 P62894 UNP 61 G +ATOM 461 C C . GLY A 1 61 ? 0.467 -6.562 2.328 1.00 98.19 ? 61 GLY A C 1 P62894 UNP 61 G +ATOM 462 O O . GLY A 1 61 ? 1.224 -5.618 2.571 1.00 98.19 ? 61 GLY A O 1 P62894 UNP 61 G +ATOM 463 N N . GLU A 1 62 ? -0.460 -6.975 3.191 1.00 97.94 ? 62 GLU A N 1 P62894 UNP 62 E +ATOM 464 C CA . GLU A 1 62 ? -0.745 -6.277 4.453 1.00 97.94 ? 62 GLU A CA 1 P62894 UNP 62 E +ATOM 465 C C . GLU A 1 62 ? 0.513 -6.093 5.314 1.00 97.94 ? 62 GLU A C 1 P62894 UNP 62 E +ATOM 466 C CB . GLU A 1 62 ? -1.839 -7.021 5.236 1.00 97.94 ? 62 GLU A CB 1 P62894 UNP 62 E +ATOM 467 O O . GLU A 1 62 ? 0.797 -4.976 5.735 1.00 97.94 ? 62 GLU A O 1 P62894 UNP 62 E +ATOM 468 C CG . GLU A 1 62 ? -3.173 -7.040 4.472 1.00 97.94 ? 62 GLU A CG 1 P62894 UNP 62 E +ATOM 469 C CD . GLU A 1 62 ? -4.311 -7.757 5.212 1.00 97.94 ? 62 GLU A CD 1 P62894 UNP 62 E +ATOM 470 O OE1 . GLU A 1 62 ? -5.376 -7.918 4.568 1.00 97.94 ? 62 GLU A OE1 1 P62894 UNP 62 E +ATOM 471 O OE2 . GLU A 1 62 ? -4.127 -8.176 6.370 1.00 97.94 ? 62 GLU A OE2 1 P62894 UNP 62 E +ATOM 472 N N . GLU A 1 63 ? 1.328 -7.136 5.487 1.00 98.00 ? 63 GLU A N 1 P62894 UNP 63 E +ATOM 473 C CA . GLU A 1 63 ? 2.553 -7.082 6.300 1.00 98.00 ? 63 GLU A CA 1 P62894 UNP 63 E +ATOM 474 C C . GLU A 1 63 ? 3.584 -6.086 5.749 1.00 98.00 ? 63 GLU A C 1 P62894 UNP 63 E +ATOM 475 C CB . GLU A 1 63 ? 3.178 -8.480 6.379 1.00 98.00 ? 63 GLU A CB 1 P62894 UNP 63 E +ATOM 476 O O . GLU A 1 63 ? 4.046 -5.191 6.456 1.00 98.00 ? 63 GLU A O 1 P62894 UNP 63 E +ATOM 477 C CG . GLU A 1 63 ? 2.251 -9.497 7.060 1.00 98.00 ? 63 GLU A CG 1 P62894 UNP 63 E +ATOM 478 C CD . GLU A 1 63 ? 2.916 -10.868 7.235 1.00 98.00 ? 63 GLU A CD 1 P62894 UNP 63 E +ATOM 479 O OE1 . GLU A 1 63 ? 2.405 -11.636 8.077 1.00 98.00 ? 63 GLU A OE1 1 P62894 UNP 63 E +ATOM 480 O OE2 . GLU A 1 63 ? 3.905 -11.133 6.515 1.00 98.00 ? 63 GLU A OE2 1 P62894 UNP 63 E +ATOM 481 N N . THR A 1 64 ? 3.894 -6.174 4.453 1.00 98.56 ? 64 THR A N 1 P62894 UNP 64 T +ATOM 482 C CA . THR A 1 64 ? 4.851 -5.253 3.813 1.00 98.56 ? 64 THR A CA 1 P62894 UNP 64 T +ATOM 483 C C . THR A 1 64 ? 4.357 -3.804 3.812 1.00 98.56 ? 64 THR A C 1 P62894 UNP 64 T +ATOM 484 C CB . THR A 1 64 ? 5.151 -5.674 2.373 1.00 98.56 ? 64 THR A CB 1 P62894 UNP 64 T +ATOM 485 O O . THR A 1 64 ? 5.155 -2.877 3.957 1.00 98.56 ? 64 THR A O 1 P62894 UNP 64 T +ATOM 486 C CG2 . THR A 1 64 ? 5.819 -7.045 2.295 1.00 98.56 ? 64 THR A CG2 1 P62894 UNP 64 T +ATOM 487 O OG1 . THR A 1 64 ? 3.945 -5.718 1.645 1.00 98.56 ? 64 THR A OG1 1 P62894 UNP 64 T +ATOM 488 N N . LEU A 1 65 ? 3.042 -3.583 3.683 1.00 98.75 ? 65 LEU A N 1 P62894 UNP 65 L +ATOM 489 C CA . LEU A 1 65 ? 2.449 -2.250 3.754 1.00 98.75 ? 65 LEU A CA 1 P62894 UNP 65 L +ATOM 490 C C . LEU A 1 65 ? 2.454 -1.710 5.186 1.00 98.75 ? 65 LEU A C 1 P62894 UNP 65 L +ATOM 491 C CB . LEU A 1 65 ? 1.023 -2.273 3.178 1.00 98.75 ? 65 LEU A CB 1 P62894 UNP 65 L +ATOM 492 O O . LEU A 1 65 ? 2.687 -0.515 5.369 1.00 98.75 ? 65 LEU A O 1 P62894 UNP 65 L +ATOM 493 C CG . LEU A 1 65 ? 0.960 -2.361 1.644 1.00 98.75 ? 65 LEU A CG 1 P62894 UNP 65 L +ATOM 494 C CD1 . LEU A 1 65 ? -0.481 -2.613 1.203 1.00 98.75 ? 65 LEU A CD1 1 P62894 UNP 65 L +ATOM 495 C CD2 . LEU A 1 65 ? 1.434 -1.064 0.977 1.00 98.75 ? 65 LEU A CD2 1 P62894 UNP 65 L +ATOM 496 N N . MET A 1 66 ? 2.255 -2.565 6.193 1.00 98.50 ? 66 MET A N 1 P62894 UNP 66 M +ATOM 497 C CA . MET A 1 66 ? 2.342 -2.176 7.602 1.00 98.50 ? 66 MET A CA 1 P62894 UNP 66 M +ATOM 498 C C . MET A 1 66 ? 3.719 -1.610 7.952 1.00 98.50 ? 66 MET A C 1 P62894 UNP 66 M +ATOM 499 C CB . MET A 1 66 ? 2.018 -3.371 8.519 1.00 98.50 ? 66 MET A CB 1 P62894 UNP 66 M +ATOM 500 O O . MET A 1 66 ? 3.788 -0.618 8.681 1.00 98.50 ? 66 MET A O 1 P62894 UNP 66 M +ATOM 501 C CG . MET A 1 66 ? 0.514 -3.587 8.698 1.00 98.50 ? 66 MET A CG 1 P62894 UNP 66 M +ATOM 502 S SD . MET A 1 66 ? -0.354 -2.200 9.477 1.00 98.50 ? 66 MET A SD 1 P62894 UNP 66 M +ATOM 503 C CE . MET A 1 66 ? 0.215 -2.336 11.178 1.00 98.50 ? 66 MET A CE 1 P62894 UNP 66 M +ATOM 504 N N . GLU A 1 67 ? 4.793 -2.196 7.420 1.00 98.50 ? 67 GLU A N 1 P62894 UNP 67 E +ATOM 505 C CA . GLU A 1 67 ? 6.159 -1.710 7.633 1.00 98.50 ? 67 GLU A CA 1 P62894 UNP 67 E +ATOM 506 C C . GLU A 1 67 ? 6.476 -0.482 6.764 1.00 98.50 ? 67 GLU A C 1 P62894 UNP 67 E +ATOM 507 C CB . GLU A 1 67 ? 7.145 -2.861 7.384 1.00 98.50 ? 67 GLU A CB 1 P62894 UNP 67 E +ATOM 508 O O . GLU A 1 67 ? 6.950 0.542 7.266 1.00 98.50 ? 67 GLU A O 1 P62894 UNP 67 E +ATOM 509 C CG . GLU A 1 67 ? 8.522 -2.537 7.981 1.00 98.50 ? 67 GLU A CG 1 P62894 UNP 67 E +ATOM 510 C CD . GLU A 1 67 ? 9.559 -3.645 7.760 1.00 98.50 ? 67 GLU A CD 1 P62894 UNP 67 E +ATOM 511 O OE1 . GLU A 1 67 ? 10.761 -3.322 7.916 1.00 98.50 ? 67 GLU A OE1 1 P62894 UNP 67 E +ATOM 512 O OE2 . GLU A 1 67 ? 9.177 -4.761 7.343 1.00 98.50 ? 67 GLU A OE2 1 P62894 UNP 67 E +ATOM 513 N N . TYR A 1 68 ? 6.141 -0.527 5.468 1.00 98.75 ? 68 TYR A N 1 P62894 UNP 68 Y +ATOM 514 C CA . TYR A 1 68 ? 6.394 0.586 4.550 1.00 98.75 ? 68 TYR A CA 1 P62894 UNP 68 Y +ATOM 515 C C . TYR A 1 68 ? 5.714 1.881 4.999 1.00 98.75 ? 68 TYR A C 1 P62894 UNP 68 Y +ATOM 516 C CB . TYR A 1 68 ? 5.919 0.220 3.141 1.00 98.75 ? 68 TYR A CB 1 P62894 UNP 68 Y +ATOM 517 O O . TYR A 1 68 ? 6.343 2.940 5.021 1.00 98.75 ? 68 TYR A O 1 P62894 UNP 68 Y +ATOM 518 C CG . TYR A 1 68 ? 6.052 1.353 2.135 1.00 98.75 ? 68 TYR A CG 1 P62894 UNP 68 Y +ATOM 519 C CD1 . TYR A 1 68 ? 4.915 1.920 1.526 1.00 98.75 ? 68 TYR A CD1 1 P62894 UNP 68 Y +ATOM 520 C CD2 . TYR A 1 68 ? 7.328 1.846 1.814 1.00 98.75 ? 68 TYR A CD2 1 P62894 UNP 68 Y +ATOM 521 C CE1 . TYR A 1 68 ? 5.063 2.972 0.597 1.00 98.75 ? 68 TYR A CE1 1 P62894 UNP 68 Y +ATOM 522 C CE2 . TYR A 1 68 ? 7.487 2.874 0.873 1.00 98.75 ? 68 TYR A CE2 1 P62894 UNP 68 Y +ATOM 523 O OH . TYR A 1 68 ? 6.531 4.441 -0.638 1.00 98.75 ? 68 TYR A OH 1 P62894 UNP 68 Y +ATOM 524 C CZ . TYR A 1 68 ? 6.354 3.440 0.262 1.00 98.75 ? 68 TYR A CZ 1 P62894 UNP 68 Y +ATOM 525 N N . LEU A 1 69 ? 4.438 1.810 5.384 1.00 98.69 ? 69 LEU A N 1 P62894 UNP 69 L +ATOM 526 C CA . LEU A 1 69 ? 3.660 2.989 5.756 1.00 98.69 ? 69 LEU A CA 1 P62894 UNP 69 L +ATOM 527 C C . LEU A 1 69 ? 4.065 3.562 7.117 1.00 98.69 ? 69 LEU A C 1 P62894 UNP 69 L +ATOM 528 C CB . LEU A 1 69 ? 2.158 2.662 5.696 1.00 98.69 ? 69 LEU A CB 1 P62894 UNP 69 L +ATOM 529 O O . LEU A 1 69 ? 3.742 4.714 7.392 1.00 98.69 ? 69 LEU A O 1 P62894 UNP 69 L +ATOM 530 C CG . LEU A 1 69 ? 1.636 2.362 4.277 1.00 98.69 ? 69 LEU A CG 1 P62894 UNP 69 L +ATOM 531 C CD1 . LEU A 1 69 ? 0.196 1.861 4.361 1.00 98.69 ? 69 LEU A CD1 1 P62894 UNP 69 L +ATOM 532 C CD2 . LEU A 1 69 ? 1.667 3.604 3.379 1.00 98.69 ? 69 LEU A CD2 1 P62894 UNP 69 L +ATOM 533 N N . GLU A 1 70 ? 4.797 2.827 7.957 1.00 98.75 ? 70 GLU A N 1 P62894 UNP 70 E +ATOM 534 C CA . GLU A 1 70 ? 5.345 3.367 9.206 1.00 98.75 ? 70 GLU A CA 1 P62894 UNP 70 E +ATOM 535 C C . GLU A 1 70 ? 6.516 4.331 8.956 1.00 98.75 ? 70 GLU A C 1 P62894 UNP 70 E +ATOM 536 C CB . GLU A 1 70 ? 5.780 2.210 10.110 1.00 98.75 ? 70 GLU A CB 1 P62894 UNP 70 E +ATOM 537 O O . GLU A 1 70 ? 6.648 5.356 9.646 1.00 98.75 ? 70 GLU A O 1 P62894 UNP 70 E +ATOM 538 C CG . GLU A 1 70 ? 6.253 2.725 11.473 1.00 98.75 ? 70 GLU A CG 1 P62894 UNP 70 E +ATOM 539 C CD . GLU A 1 70 ? 6.454 1.562 12.438 1.00 98.75 ? 70 GLU A CD 1 P62894 UNP 70 E +ATOM 540 O OE1 . GLU A 1 70 ? 5.626 1.463 13.376 1.00 98.75 ? 70 GLU A OE1 1 P62894 UNP 70 E +ATOM 541 O OE2 . GLU A 1 70 ? 7.408 0.793 12.215 1.00 98.75 ? 70 GLU A OE2 1 P62894 UNP 70 E +ATOM 542 N N . ASN A 1 71 ? 7.366 4.014 7.972 1.00 98.50 ? 71 ASN A N 1 P62894 UNP 71 N +ATOM 543 C CA . ASN A 1 71 ? 8.484 4.855 7.549 1.00 98.50 ? 71 ASN A CA 1 P62894 UNP 71 N +ATOM 544 C C . ASN A 1 71 ? 8.954 4.518 6.111 1.00 98.50 ? 71 ASN A C 1 P62894 UNP 71 N +ATOM 545 C CB . ASN A 1 71 ? 9.616 4.706 8.584 1.00 98.50 ? 71 ASN A CB 1 P62894 UNP 71 N +ATOM 546 O O . ASN A 1 71 ? 9.897 3.737 5.936 1.00 98.50 ? 71 ASN A O 1 P62894 UNP 71 N +ATOM 547 C CG . ASN A 1 71 ? 10.714 5.735 8.391 1.00 98.50 ? 71 ASN A CG 1 P62894 UNP 71 N +ATOM 548 N ND2 . ASN A 1 71 ? 11.461 6.019 9.435 1.00 98.50 ? 71 ASN A ND2 1 P62894 UNP 71 N +ATOM 549 O OD1 . ASN A 1 71 ? 10.926 6.304 7.332 1.00 98.50 ? 71 ASN A OD1 1 P62894 UNP 71 N +ATOM 550 N N . PRO A 1 72 ? 8.371 5.156 5.076 1.00 98.44 ? 72 PRO A N 1 P62894 UNP 72 P +ATOM 551 C CA . PRO A 1 72 ? 8.668 4.840 3.676 1.00 98.44 ? 72 PRO A CA 1 P62894 UNP 72 P +ATOM 552 C C . PRO A 1 72 ? 10.143 4.980 3.303 1.00 98.44 ? 72 PRO A C 1 P62894 UNP 72 P +ATOM 553 C CB . PRO A 1 72 ? 7.820 5.815 2.856 1.00 98.44 ? 72 PRO A CB 1 P62894 UNP 72 P +ATOM 554 O O . PRO A 1 72 ? 10.693 4.130 2.603 1.00 98.44 ? 72 PRO A O 1 P62894 UNP 72 P +ATOM 555 C CG . PRO A 1 72 ? 6.618 6.067 3.752 1.00 98.44 ? 72 PRO A CG 1 P62894 UNP 72 P +ATOM 556 C CD . PRO A 1 72 ? 7.218 6.046 5.155 1.00 98.44 ? 72 PRO A CD 1 P62894 UNP 72 P +ATOM 557 N N . LYS A 1 73 ? 10.800 6.039 3.797 1.00 97.88 ? 73 LYS A N 1 P62894 UNP 73 K +ATOM 558 C CA . LYS A 1 73 ? 12.212 6.321 3.509 1.00 97.88 ? 73 LYS A CA 1 P62894 UNP 73 K +ATOM 559 C C . LYS A 1 73 ? 13.143 5.292 4.150 1.00 97.88 ? 73 LYS A C 1 P62894 UNP 73 K +ATOM 560 C CB . LYS A 1 73 ? 12.547 7.757 3.948 1.00 97.88 ? 73 LYS A CB 1 P62894 UNP 73 K +ATOM 561 O O . LYS A 1 73 ? 14.173 4.976 3.565 1.00 97.88 ? 73 LYS A O 1 P62894 UNP 73 K +ATOM 562 C CG . LYS A 1 73 ? 13.960 8.185 3.510 1.00 97.88 ? 73 LYS A CG 1 P62894 UNP 73 K +ATOM 563 C CD . LYS A 1 73 ? 14.274 9.630 3.924 1.00 97.88 ? 73 LYS A CD 1 P62894 UNP 73 K +ATOM 564 C CE . LYS A 1 73 ? 15.706 9.993 3.501 1.00 97.88 ? 73 LYS A CE 1 P62894 UNP 73 K +ATOM 565 N NZ . LYS A 1 73 ? 16.088 11.367 3.923 1.00 97.88 ? 73 LYS A NZ 1 P62894 UNP 73 K +ATOM 566 N N . LYS A 1 74 ? 12.788 4.763 5.328 1.00 98.19 ? 74 LYS A N 1 P62894 UNP 74 K +ATOM 567 C CA . LYS A 1 74 ? 13.544 3.679 5.974 1.00 98.19 ? 74 LYS A CA 1 P62894 UNP 74 K +ATOM 568 C C . LYS A 1 74 ? 13.360 2.357 5.230 1.00 98.19 ? 74 LYS A C 1 P62894 UNP 74 K +ATOM 569 C CB . LYS A 1 74 ? 13.140 3.566 7.452 1.00 98.19 ? 74 LYS A CB 1 P62894 UNP 74 K +ATOM 570 O O . LYS A 1 74 ? 14.334 1.643 5.027 1.00 98.19 ? 74 LYS A O 1 P62894 UNP 74 K +ATOM 571 C CG . LYS A 1 74 ? 13.933 2.485 8.204 1.00 98.19 ? 74 LYS A CG 1 P62894 UNP 74 K +ATOM 572 C CD . LYS A 1 74 ? 13.560 2.430 9.693 1.00 98.19 ? 74 LYS A CD 1 P62894 UNP 74 K +ATOM 573 C CE . LYS A 1 74 ? 14.367 1.312 10.373 1.00 98.19 ? 74 LYS A CE 1 P62894 UNP 74 K +ATOM 574 N NZ . LYS A 1 74 ? 13.980 1.105 11.793 1.00 98.19 ? 74 LYS A NZ 1 P62894 UNP 74 K +ATOM 575 N N . TYR A 1 75 ? 12.135 2.041 4.815 1.00 98.25 ? 75 TYR A N 1 P62894 UNP 75 Y +ATOM 576 C CA . TYR A 1 75 ? 11.845 0.760 4.173 1.00 98.25 ? 75 TYR A CA 1 P62894 UNP 75 Y +ATOM 577 C C . TYR A 1 75 ? 12.365 0.679 2.729 1.00 98.25 ? 75 TYR A C 1 P62894 UNP 75 Y +ATOM 578 C CB . TYR A 1 75 ? 10.339 0.509 4.242 1.00 98.25 ? 75 TYR A CB 1 P62894 UNP 75 Y +ATOM 579 O O . TYR A 1 75 ? 12.853 -0.372 2.302 1.00 98.25 ? 75 TYR A O 1 P62894 UNP 75 Y +ATOM 580 C CG . TYR A 1 75 ? 9.964 -0.923 3.922 1.00 98.25 ? 75 TYR A CG 1 P62894 UNP 75 Y +ATOM 581 C CD1 . TYR A 1 75 ? 9.295 -1.268 2.728 1.00 98.25 ? 75 TYR A CD1 1 P62894 UNP 75 Y +ATOM 582 C CD2 . TYR A 1 75 ? 10.300 -1.927 4.846 1.00 98.25 ? 75 TYR A CD2 1 P62894 UNP 75 Y +ATOM 583 C CE1 . TYR A 1 75 ? 8.909 -2.603 2.495 1.00 98.25 ? 75 TYR A CE1 1 P62894 UNP 75 Y +ATOM 584 C CE2 . TYR A 1 75 ? 9.953 -3.263 4.591 1.00 98.25 ? 75 TYR A CE2 1 P62894 UNP 75 Y +ATOM 585 O OH . TYR A 1 75 ? 8.832 -4.884 3.246 1.00 98.25 ? 75 TYR A OH 1 P62894 UNP 75 Y +ATOM 586 C CZ . TYR A 1 75 ? 9.218 -3.600 3.443 1.00 98.25 ? 75 TYR A CZ 1 P62894 UNP 75 Y +ATOM 587 N N . ILE A 1 76 ? 12.304 1.791 1.985 1.00 98.31 ? 76 ILE A N 1 P62894 UNP 76 I +ATOM 588 C CA . ILE A 1 76 ? 12.858 1.933 0.631 1.00 98.31 ? 76 ILE A CA 1 P62894 UNP 76 I +ATOM 589 C C . ILE A 1 76 ? 13.772 3.171 0.589 1.00 98.31 ? 76 ILE A C 1 P62894 UNP 76 I +ATOM 590 C CB . ILE A 1 76 ? 11.737 1.976 -0.440 1.00 98.31 ? 76 ILE A CB 1 P62894 UNP 76 I +ATOM 591 O O . ILE A 1 76 ? 13.337 4.254 0.173 1.00 98.31 ? 76 ILE A O 1 P62894 UNP 76 I +ATOM 592 C CG1 . ILE A 1 76 ? 10.776 0.775 -0.284 1.00 98.31 ? 76 ILE A CG1 1 P62894 UNP 76 I +ATOM 593 C CG2 . ILE A 1 76 ? 12.361 1.990 -1.850 1.00 98.31 ? 76 ILE A CG2 1 P62894 UNP 76 I +ATOM 594 C CD1 . ILE A 1 76 ? 9.690 0.654 -1.361 1.00 98.31 ? 76 ILE A CD1 1 P62894 UNP 76 I +ATOM 595 N N . PRO A 1 77 ? 15.044 3.041 1.008 1.00 98.12 ? 77 PRO A N 1 P62894 UNP 77 P +ATOM 596 C CA . PRO A 1 77 ? 16.021 4.120 0.899 1.00 98.12 ? 77 PRO A CA 1 P62894 UNP 77 P +ATOM 597 C C . PRO A 1 77 ? 16.171 4.569 -0.559 1.00 98.12 ? 77 PRO A C 1 P62894 UNP 77 P +ATOM 598 C CB . PRO A 1 77 ? 17.327 3.562 1.479 1.00 98.12 ? 77 PRO A CB 1 P62894 UNP 77 P +ATOM 599 O O . PRO A 1 77 ? 16.389 3.748 -1.442 1.00 98.12 ? 77 PRO A O 1 P62894 UNP 77 P +ATOM 600 C CG . PRO A 1 77 ? 16.854 2.443 2.407 1.00 98.12 ? 77 PRO A CG 1 P62894 UNP 77 P +ATOM 601 C CD . PRO A 1 77 ? 15.642 1.888 1.667 1.00 98.12 ? 77 PRO A CD 1 P62894 UNP 77 P +ATOM 602 N N . GLY A 1 78 ? 16.015 5.869 -0.825 1.00 97.12 ? 78 GLY A N 1 P62894 UNP 78 G +ATOM 603 C CA . GLY A 1 78 ? 16.013 6.422 -2.189 1.00 97.12 ? 78 GLY A CA 1 P62894 UNP 78 G +ATOM 604 C C . GLY A 1 78 ? 14.634 6.496 -2.861 1.00 97.12 ? 78 GLY A C 1 P62894 UNP 78 G +ATOM 605 O O . GLY A 1 78 ? 14.538 6.860 -4.035 1.00 97.12 ? 78 GLY A O 1 P62894 UNP 78 G +ATOM 606 N N . THR A 1 79 ? 13.543 6.181 -2.152 1.00 97.81 ? 79 THR A N 1 P62894 UNP 79 T +ATOM 607 C CA . THR A 1 79 ? 12.192 6.502 -2.637 1.00 97.81 ? 79 THR A CA 1 P62894 UNP 79 T +ATOM 608 C C . THR A 1 79 ? 11.996 8.016 -2.790 1.00 97.81 ? 79 THR A C 1 P62894 UNP 79 T +ATOM 609 C CB . THR A 1 79 ? 11.096 5.892 -1.749 1.00 97.81 ? 79 THR A CB 1 P62894 UNP 79 T +ATOM 610 O O . THR A 1 79 ? 12.451 8.802 -1.960 1.00 97.81 ? 79 THR A O 1 P62894 UNP 79 T +ATOM 611 C CG2 . THR A 1 79 ? 10.987 6.508 -0.353 1.00 97.81 ? 79 THR A CG2 1 P62894 UNP 79 T +ATOM 612 O OG1 . THR A 1 79 ? 9.843 6.062 -2.378 1.00 97.81 ? 79 THR A OG1 1 P62894 UNP 79 T +ATOM 613 N N . LYS A 1 80 ? 11.272 8.427 -3.840 1.00 96.56 ? 80 LYS A N 1 P62894 UNP 80 K +ATOM 614 C CA . LYS A 1 80 ? 10.816 9.815 -4.042 1.00 96.56 ? 80 LYS A CA 1 P62894 UNP 80 K +ATOM 615 C C . LYS A 1 80 ? 9.481 10.114 -3.346 1.00 96.56 ? 80 LYS A C 1 P62894 UNP 80 K +ATOM 616 C CB . LYS A 1 80 ? 10.774 10.150 -5.546 1.00 96.56 ? 80 LYS A CB 1 P62894 UNP 80 K +ATOM 617 O O . LYS A 1 80 ? 9.004 11.242 -3.410 1.00 96.56 ? 80 LYS A O 1 P62894 UNP 80 K +ATOM 618 C CG . LYS A 1 80 ? 12.159 10.527 -6.099 1.00 96.56 ? 80 LYS A CG 1 P62894 UNP 80 K +ATOM 619 C CD . LYS A 1 80 ? 12.097 10.773 -7.615 1.00 96.56 ? 80 LYS A CD 1 P62894 UNP 80 K +ATOM 620 C CE . LYS A 1 80 ? 13.496 11.063 -8.180 1.00 96.56 ? 80 LYS A CE 1 P62894 UNP 80 K +ATOM 621 N NZ . LYS A 1 80 ? 13.458 11.383 -9.632 1.00 96.56 ? 80 LYS A NZ 1 P62894 UNP 80 K +ATOM 622 N N . MET A 1 81 ? 8.870 9.135 -2.671 1.00 98.00 ? 81 MET A N 1 P62894 UNP 81 M +ATOM 623 C CA . MET A 1 81 ? 7.678 9.376 -1.854 1.00 98.00 ? 81 MET A CA 1 P62894 UNP 81 M +ATOM 624 C C . MET A 1 81 ? 8.063 10.145 -0.584 1.00 98.00 ? 81 MET A C 1 P62894 UNP 81 M +ATOM 625 C CB . MET A 1 81 ? 6.955 8.055 -1.546 1.00 98.00 ? 81 MET A CB 1 P62894 UNP 81 M +ATOM 626 O O . MET A 1 81 ? 8.530 9.561 0.394 1.00 98.00 ? 81 MET A O 1 P62894 UNP 81 M +ATOM 627 C CG . MET A 1 81 ? 5.705 8.283 -0.682 1.00 98.00 ? 81 MET A CG 1 P62894 UNP 81 M +ATOM 628 S SD . MET A 1 81 ? 4.659 6.814 -0.502 1.00 98.00 ? 81 MET A SD 1 P62894 UNP 81 M +ATOM 629 C CE . MET A 1 81 ? 3.575 7.327 0.855 1.00 98.00 ? 81 MET A CE 1 P62894 UNP 81 M +ATOM 630 N N . ILE A 1 82 ? 7.846 11.460 -0.600 1.00 96.75 ? 82 ILE A N 1 P62894 UNP 82 I +ATOM 631 C CA . ILE A 1 82 ? 8.069 12.334 0.554 1.00 96.75 ? 82 ILE A CA 1 P62894 UNP 82 I +ATOM 632 C C . ILE A 1 82 ? 6.840 12.271 1.464 1.00 96.75 ? 82 ILE A C 1 P62894 UNP 82 I +ATOM 633 C CB . ILE A 1 82 ? 8.435 13.769 0.115 1.00 96.75 ? 82 ILE A CB 1 P62894 UNP 82 I +ATOM 634 O O . ILE A 1 82 ? 5.888 13.031 1.317 1.00 96.75 ? 82 ILE A O 1 P62894 UNP 82 I +ATOM 635 C CG1 . ILE A 1 82 ? 9.569 13.814 -0.937 1.00 96.75 ? 82 ILE A CG1 1 P62894 UNP 82 I +ATOM 636 C CG2 . ILE A 1 82 ? 8.828 14.608 1.345 1.00 96.75 ? 82 ILE A CG2 1 P62894 UNP 82 I +ATOM 637 C CD1 . ILE A 1 82 ? 10.854 13.057 -0.566 1.00 96.75 ? 82 ILE A CD1 1 P62894 UNP 82 I +ATOM 638 N N . PHE A 1 83 ? 6.853 11.313 2.387 1.00 98.00 ? 83 PHE A N 1 P62894 UNP 83 F +ATOM 639 C CA . PHE A 1 83 ? 5.786 11.095 3.360 1.00 98.00 ? 83 PHE A CA 1 P62894 UNP 83 F +ATOM 640 C C . PHE A 1 83 ? 6.381 10.712 4.717 1.00 98.00 ? 83 PHE A C 1 P62894 UNP 83 F +ATOM 641 C CB . PHE A 1 83 ? 4.844 10.006 2.832 1.00 98.00 ? 83 PHE A CB 1 P62894 UNP 83 F +ATOM 642 O O . PHE A 1 83 ? 7.266 9.861 4.792 1.00 98.00 ? 83 PHE A O 1 P62894 UNP 83 F +ATOM 643 C CG . PHE A 1 83 ? 3.679 9.698 3.751 1.00 98.00 ? 83 PHE A CG 1 P62894 UNP 83 F +ATOM 644 C CD1 . PHE A 1 83 ? 3.537 8.425 4.339 1.00 98.00 ? 83 PHE A CD1 1 P62894 UNP 83 F +ATOM 645 C CD2 . PHE A 1 83 ? 2.717 10.690 4.009 1.00 98.00 ? 83 PHE A CD2 1 P62894 UNP 83 F +ATOM 646 C CE1 . PHE A 1 83 ? 2.442 8.144 5.170 1.00 98.00 ? 83 PHE A CE1 1 P62894 UNP 83 F +ATOM 647 C CE2 . PHE A 1 83 ? 1.631 10.417 4.856 1.00 98.00 ? 83 PHE A CE2 1 P62894 UNP 83 F +ATOM 648 C CZ . PHE A 1 83 ? 1.489 9.143 5.431 1.00 98.00 ? 83 PHE A CZ 1 P62894 UNP 83 F +ATOM 649 N N . ALA A 1 84 ? 5.883 11.324 5.794 1.00 97.38 ? 84 ALA A N 1 P62894 UNP 84 A +ATOM 650 C CA . ALA A 1 84 ? 6.413 11.137 7.150 1.00 97.38 ? 84 ALA A CA 1 P62894 UNP 84 A +ATOM 651 C C . ALA A 1 84 ? 6.200 9.717 7.718 1.00 97.38 ? 84 ALA A C 1 P62894 UNP 84 A +ATOM 652 C CB . ALA A 1 84 ? 5.760 12.195 8.048 1.00 97.38 ? 84 ALA A CB 1 P62894 UNP 84 A +ATOM 653 O O . ALA A 1 84 ? 6.889 9.305 8.655 1.00 97.38 ? 84 ALA A O 1 P62894 UNP 84 A +ATOM 654 N N . GLY A 1 85 ? 5.252 8.969 7.149 1.00 98.06 ? 85 GLY A N 1 P62894 UNP 85 G +ATOM 655 C CA . GLY A 1 85 ? 4.775 7.706 7.695 1.00 98.06 ? 85 GLY A CA 1 P62894 UNP 85 G +ATOM 656 C C . GLY A 1 85 ? 3.660 7.895 8.727 1.00 98.06 ? 85 GLY A C 1 P62894 UNP 85 G +ATOM 657 O O . GLY A 1 85 ? 3.404 8.992 9.224 1.00 98.06 ? 85 GLY A O 1 P62894 UNP 85 G +ATOM 658 N N . ILE A 1 86 ? 2.979 6.803 9.048 1.00 98.62 ? 86 ILE A N 1 P62894 UNP 86 I +ATOM 659 C CA . ILE A 1 86 ? 1.859 6.733 9.987 1.00 98.62 ? 86 ILE A CA 1 P62894 UNP 86 I +ATOM 660 C C . ILE A 1 86 ? 2.325 5.911 11.183 1.00 98.62 ? 86 ILE A C 1 P62894 UNP 86 I +ATOM 661 C CB . ILE A 1 86 ? 0.635 6.103 9.290 1.00 98.62 ? 86 ILE A CB 1 P62894 UNP 86 I +ATOM 662 O O . ILE A 1 86 ? 2.535 4.708 11.062 1.00 98.62 ? 86 ILE A O 1 P62894 UNP 86 I +ATOM 663 C CG1 . ILE A 1 86 ? 0.157 6.979 8.114 1.00 98.62 ? 86 ILE A CG1 1 P62894 UNP 86 I +ATOM 664 C CG2 . ILE A 1 86 ? -0.511 5.885 10.289 1.00 98.62 ? 86 ILE A CG2 1 P62894 UNP 86 I +ATOM 665 C CD1 . ILE A 1 86 ? -0.914 6.320 7.238 1.00 98.62 ? 86 ILE A CD1 1 P62894 UNP 86 I +ATOM 666 N N . LYS A 1 87 ? 2.519 6.546 12.344 1.00 98.38 ? 87 LYS A N 1 P62894 UNP 87 K +ATOM 667 C CA . LYS A 1 87 ? 3.105 5.885 13.527 1.00 98.38 ? 87 LYS A CA 1 P62894 UNP 87 K +ATOM 668 C C . LYS A 1 87 ? 2.128 4.992 14.276 1.00 98.38 ? 87 LYS A C 1 P62894 UNP 87 K +ATOM 669 C CB . LYS A 1 87 ? 3.716 6.927 14.482 1.00 98.38 ? 87 LYS A CB 1 P62894 UNP 87 K +ATOM 670 O O . LYS A 1 87 ? 2.528 3.964 14.811 1.00 98.38 ? 87 LYS A O 1 P62894 UNP 87 K +ATOM 671 C CG . LYS A 1 87 ? 4.812 7.795 13.842 1.00 98.38 ? 87 LYS A CG 1 P62894 UNP 87 K +ATOM 672 C CD . LYS A 1 87 ? 5.926 6.951 13.206 1.00 98.38 ? 87 LYS A CD 1 P62894 UNP 87 K +ATOM 673 C CE . LYS A 1 87 ? 6.975 7.844 12.546 1.00 98.38 ? 87 LYS A CE 1 P62894 UNP 87 K +ATOM 674 N NZ . LYS A 1 87 ? 7.850 7.034 11.665 1.00 98.38 ? 87 LYS A NZ 1 P62894 UNP 87 K +ATOM 675 N N . LYS A 1 88 ? 0.850 5.359 14.296 1.00 98.19 ? 88 LYS A N 1 P62894 UNP 88 K +ATOM 676 C CA . LYS A 1 88 ? -0.175 4.574 14.979 1.00 98.19 ? 88 LYS A CA 1 P62894 UNP 88 K +ATOM 677 C C . LYS A 1 88 ? -0.487 3.321 14.171 1.00 98.19 ? 88 LYS A C 1 P62894 UNP 88 K +ATOM 678 C CB . LYS A 1 88 ? -1.428 5.422 15.193 1.00 98.19 ? 88 LYS A CB 1 P62894 UNP 88 K +ATOM 679 O O . LYS A 1 88 ? -0.941 3.419 13.034 1.00 98.19 ? 88 LYS A O 1 P62894 UNP 88 K +ATOM 680 C CG . LYS A 1 88 ? -1.200 6.548 16.215 1.00 98.19 ? 88 LYS A CG 1 P62894 UNP 88 K +ATOM 681 C CD . LYS A 1 88 ? -2.494 7.352 16.296 1.00 98.19 ? 88 LYS A CD 1 P62894 UNP 88 K +ATOM 682 C CE . LYS A 1 88 ? -2.396 8.634 17.120 1.00 98.19 ? 88 LYS A CE 1 P62894 UNP 88 K +ATOM 683 N NZ . LYS A 1 88 ? -3.622 9.437 16.884 1.00 98.19 ? 88 LYS A NZ 1 P62894 UNP 88 K +ATOM 684 N N . LYS A 1 89 ? -0.288 2.155 14.788 1.00 98.19 ? 89 LYS A N 1 P62894 UNP 89 K +ATOM 685 C CA . LYS A 1 89 ? -0.582 0.848 14.188 1.00 98.19 ? 89 LYS A CA 1 P62894 UNP 89 K +ATOM 686 C C . LYS A 1 89 ? -2.026 0.768 13.671 1.00 98.19 ? 89 LYS A C 1 P62894 UNP 89 K +ATOM 687 C CB . LYS A 1 89 ? -0.260 -0.250 15.216 1.00 98.19 ? 89 LYS A CB 1 P62894 UNP 89 K +ATOM 688 O O . LYS A 1 89 ? -2.214 0.432 12.511 1.00 98.19 ? 89 LYS A O 1 P62894 UNP 89 K +ATOM 689 C CG . LYS A 1 89 ? -0.382 -1.650 14.605 1.00 98.19 ? 89 LYS A CG 1 P62894 UNP 89 K +ATOM 690 C CD . LYS A 1 89 ? -0.093 -2.767 15.614 1.00 98.19 ? 89 LYS A CD 1 P62894 UNP 89 K +ATOM 691 C CE . LYS A 1 89 ? -0.487 -4.098 14.964 1.00 98.19 ? 89 LYS A CE 1 P62894 UNP 89 K +ATOM 692 N NZ . LYS A 1 89 ? -0.215 -5.275 15.821 1.00 98.19 ? 89 LYS A NZ 1 P62894 UNP 89 K +ATOM 693 N N . GLY A 1 90 ? -3.005 1.184 14.480 1.00 98.38 ? 90 GLY A N 1 P62894 UNP 90 G +ATOM 694 C CA . GLY A 1 90 ? -4.421 1.167 14.091 1.00 98.38 ? 90 GLY A CA 1 P62894 UNP 90 G +ATOM 695 C C . GLY A 1 90 ? -4.734 2.022 12.856 1.00 98.38 ? 90 GLY A C 1 P62894 UNP 90 G +ATOM 696 O O . GLY A 1 90 ? -5.444 1.574 11.970 1.00 98.38 ? 90 GLY A O 1 P62894 UNP 90 G +ATOM 697 N N . GLU A 1 91 ? -4.123 3.208 12.719 1.00 98.56 ? 91 GLU A N 1 P62894 UNP 91 E +ATOM 698 C CA . GLU A 1 91 ? -4.302 4.031 11.509 1.00 98.56 ? 91 GLU A CA 1 P62894 UNP 91 E +ATOM 699 C C . GLU A 1 91 ? -3.732 3.342 10.256 1.00 98.56 ? 91 GLU A C 1 P62894 UNP 91 E +ATOM 700 C CB . GLU A 1 91 ? -3.636 5.413 11.670 1.00 98.56 ? 91 GLU A CB 1 P62894 UNP 91 E +ATOM 701 O O . GLU A 1 91 ? -4.282 3.490 9.164 1.00 98.56 ? 91 GLU A O 1 P62894 UNP 91 E +ATOM 702 C CG . GLU A 1 91 ? -4.362 6.384 12.618 1.00 98.56 ? 91 GLU A CG 1 P62894 UNP 91 E +ATOM 703 C CD . GLU A 1 91 ? -3.722 7.792 12.682 1.00 98.56 ? 91 GLU A CD 1 P62894 UNP 91 E +ATOM 704 O OE1 . GLU A 1 91 ? -4.109 8.571 13.591 1.00 98.56 ? 91 GLU A OE1 1 P62894 UNP 91 E +ATOM 705 O OE2 . GLU A 1 91 ? -2.794 8.096 11.892 1.00 98.56 ? 91 GLU A OE2 1 P62894 UNP 91 E +ATOM 706 N N . ARG A 1 92 ? -2.638 2.576 10.394 1.00 98.75 ? 92 ARG A N 1 P62894 UNP 92 R +ATOM 707 C CA . ARG A 1 92 ? -2.097 1.783 9.280 1.00 98.75 ? 92 ARG A CA 1 P62894 UNP 92 R +ATOM 708 C C . ARG A 1 92 ? -3.024 0.629 8.916 1.00 98.75 ? 92 ARG A C 1 P62894 UNP 92 R +ATOM 709 C CB . ARG A 1 92 ? -0.687 1.253 9.577 1.00 98.75 ? 92 ARG A CB 1 P62894 UNP 92 R +ATOM 710 O O . ARG A 1 92 ? -3.283 0.436 7.734 1.00 98.75 ? 92 ARG A O 1 P62894 UNP 92 R +ATOM 711 C CG . ARG A 1 92 ? 0.342 2.369 9.763 1.00 98.75 ? 92 ARG A CG 1 P62894 UNP 92 R +ATOM 712 C CD . ARG A 1 92 ? 1.779 1.842 9.668 1.00 98.75 ? 92 ARG A CD 1 P62894 UNP 92 R +ATOM 713 N NE . ARG A 1 92 ? 2.143 0.872 10.720 1.00 98.75 ? 92 ARG A NE 1 P62894 UNP 92 R +ATOM 714 N NH1 . ARG A 1 92 ? 2.754 2.332 12.392 1.00 98.75 ? 92 ARG A NH1 1 P62894 UNP 92 R +ATOM 715 N NH2 . ARG A 1 92 ? 3.261 0.217 12.605 1.00 98.75 ? 92 ARG A NH2 1 P62894 UNP 92 R +ATOM 716 C CZ . ARG A 1 92 ? 2.690 1.140 11.895 1.00 98.75 ? 92 ARG A CZ 1 P62894 UNP 92 R +ATOM 717 N N . GLU A 1 93 ? -3.540 -0.096 9.904 1.00 98.75 ? 93 GLU A N 1 P62894 UNP 93 E +ATOM 718 C CA . GLU A 1 93 ? -4.476 -1.207 9.690 1.00 98.75 ? 93 GLU A CA 1 P62894 UNP 93 E +ATOM 719 C C . GLU A 1 93 ? -5.757 -0.735 8.990 1.00 98.75 ? 93 GLU A C 1 P62894 UNP 93 E +ATOM 720 C CB . GLU A 1 93 ? -4.814 -1.870 11.036 1.00 98.75 ? 93 GLU A CB 1 P62894 UNP 93 E +ATOM 721 O O . GLU A 1 93 ? -6.172 -1.344 8.002 1.00 98.75 ? 93 GLU A O 1 P62894 UNP 93 E +ATOM 722 C CG . GLU A 1 93 ? -3.610 -2.625 11.622 1.00 98.75 ? 93 GLU A CG 1 P62894 UNP 93 E +ATOM 723 C CD . GLU A 1 93 ? -3.846 -3.165 13.041 1.00 98.75 ? 93 GLU A CD 1 P62894 UNP 93 E +ATOM 724 O OE1 . GLU A 1 93 ? -3.135 -4.127 13.415 1.00 98.75 ? 93 GLU A OE1 1 P62894 UNP 93 E +ATOM 725 O OE2 . GLU A 1 93 ? -4.663 -2.590 13.792 1.00 98.75 ? 93 GLU A OE2 1 P62894 UNP 93 E +ATOM 726 N N . ASP A 1 94 ? -6.333 0.382 9.440 1.00 98.81 ? 94 ASP A N 1 P62894 UNP 94 D +ATOM 727 C CA . ASP A 1 94 ? -7.509 1.005 8.826 1.00 98.81 ? 94 ASP A CA 1 P62894 UNP 94 D +ATOM 728 C C . ASP A 1 94 ? -7.222 1.406 7.368 1.00 98.81 ? 94 ASP A C 1 P62894 UNP 94 D +ATOM 729 C CB . ASP A 1 94 ? -7.933 2.233 9.657 1.00 98.81 ? 94 ASP A CB 1 P62894 UNP 94 D +ATOM 730 O O . ASP A 1 94 ? -7.960 1.034 6.450 1.00 98.81 ? 94 ASP A O 1 P62894 UNP 94 D +ATOM 731 C CG . ASP A 1 94 ? -8.527 1.918 11.039 1.00 98.81 ? 94 ASP A CG 1 P62894 UNP 94 D +ATOM 732 O OD1 . ASP A 1 94 ? -8.809 0.731 11.320 1.00 98.81 ? 94 ASP A OD1 1 P62894 UNP 94 D +ATOM 733 O OD2 . ASP A 1 94 ? -8.751 2.892 11.798 1.00 98.81 ? 94 ASP A OD2 1 P62894 UNP 94 D +ATOM 734 N N . LEU A 1 95 ? -6.112 2.117 7.119 1.00 98.81 ? 95 LEU A N 1 P62894 UNP 95 L +ATOM 735 C CA . LEU A 1 95 ? -5.716 2.527 5.766 1.00 98.81 ? 95 LEU A CA 1 P62894 UNP 95 L +ATOM 736 C C . LEU A 1 95 ? -5.497 1.324 4.840 1.00 98.81 ? 95 LEU A C 1 P62894 UNP 95 L +ATOM 737 C CB . LEU A 1 95 ? -4.454 3.404 5.846 1.00 98.81 ? 95 LEU A CB 1 P62894 UNP 95 L +ATOM 738 O O . LEU A 1 95 ? -5.934 1.350 3.690 1.00 98.81 ? 95 LEU A O 1 P62894 UNP 95 L +ATOM 739 C CG . LEU A 1 95 ? -3.891 3.826 4.474 1.00 98.81 ? 95 LEU A CG 1 P62894 UNP 95 L +ATOM 740 C CD1 . LEU A 1 95 ? -4.890 4.634 3.645 1.00 98.81 ? 95 LEU A CD1 1 P62894 UNP 95 L +ATOM 741 C CD2 . LEU A 1 95 ? -2.644 4.688 4.662 1.00 98.81 ? 95 LEU A CD2 1 P62894 UNP 95 L +ATOM 742 N N . ILE A 1 96 ? -4.829 0.276 5.318 1.00 98.75 ? 96 ILE A N 1 P62894 UNP 96 I +ATOM 743 C CA . ILE A 1 96 ? -4.555 -0.929 4.527 1.00 98.75 ? 96 ILE A CA 1 P62894 UNP 96 I +ATOM 744 C C . ILE A 1 96 ? -5.851 -1.678 4.217 1.00 98.75 ? 96 ILE A C 1 P62894 UNP 96 I +ATOM 745 C CB . ILE A 1 96 ? -3.515 -1.808 5.249 1.00 98.75 ? 96 ILE A CB 1 P62894 UNP 96 I +ATOM 746 O O . ILE A 1 96 ? -6.018 -2.114 3.079 1.00 98.75 ? 96 ILE A O 1 P62894 UNP 96 I +ATOM 747 C CG1 . ILE A 1 96 ? -2.140 -1.110 5.164 1.00 98.75 ? 96 ILE A CG1 1 P62894 UNP 96 I +ATOM 748 C CG2 . ILE A 1 96 ? -3.409 -3.224 4.654 1.00 98.75 ? 96 ILE A CG2 1 P62894 UNP 96 I +ATOM 749 C CD1 . ILE A 1 96 ? -1.111 -1.735 6.102 1.00 98.75 ? 96 ILE A CD1 1 P62894 UNP 96 I +ATOM 750 N N . ALA A 1 97 ? -6.789 -1.766 5.166 1.00 98.56 ? 97 ALA A N 1 P62894 UNP 97 A +ATOM 751 C CA . ALA A 1 97 ? -8.108 -2.349 4.919 1.00 98.56 ? 97 ALA A CA 1 P62894 UNP 97 A +ATOM 752 C C . ALA A 1 97 ? -8.853 -1.596 3.803 1.00 98.56 ? 97 ALA A C 1 P62894 UNP 97 A +ATOM 753 C CB . ALA A 1 97 ? -8.902 -2.357 6.232 1.00 98.56 ? 97 ALA A CB 1 P62894 UNP 97 A +ATOM 754 O O . ALA A 1 97 ? -9.382 -2.221 2.880 1.00 98.56 ? 97 ALA A O 1 P62894 UNP 97 A +ATOM 755 N N . TYR A 1 98 ? -8.826 -0.258 3.828 1.00 98.69 ? 98 TYR A N 1 P62894 UNP 98 Y +ATOM 756 C CA . TYR A 1 98 ? -9.380 0.557 2.745 1.00 98.69 ? 98 TYR A CA 1 P62894 UNP 98 Y +ATOM 757 C C . TYR A 1 98 ? -8.671 0.317 1.410 1.00 98.69 ? 98 TYR A C 1 P62894 UNP 98 Y +ATOM 758 C CB . TYR A 1 98 ? -9.337 2.043 3.117 1.00 98.69 ? 98 TYR A CB 1 P62894 UNP 98 Y +ATOM 759 O O . TYR A 1 98 ? -9.338 0.073 0.407 1.00 98.69 ? 98 TYR A O 1 P62894 UNP 98 Y +ATOM 760 C CG . TYR A 1 98 ? -9.627 2.959 1.942 1.00 98.69 ? 98 TYR A CG 1 P62894 UNP 98 Y +ATOM 761 C CD1 . TYR A 1 98 ? -8.567 3.579 1.251 1.00 98.69 ? 98 TYR A CD1 1 P62894 UNP 98 Y +ATOM 762 C CD2 . TYR A 1 98 ? -10.948 3.115 1.487 1.00 98.69 ? 98 TYR A CD2 1 P62894 UNP 98 Y +ATOM 763 C CE1 . TYR A 1 98 ? -8.833 4.360 0.109 1.00 98.69 ? 98 TYR A CE1 1 P62894 UNP 98 Y +ATOM 764 C CE2 . TYR A 1 98 ? -11.218 3.919 0.363 1.00 98.69 ? 98 TYR A CE2 1 P62894 UNP 98 Y +ATOM 765 O OH . TYR A 1 98 ? -10.429 5.350 -1.387 1.00 98.69 ? 98 TYR A OH 1 P62894 UNP 98 Y +ATOM 766 C CZ . TYR A 1 98 ? -10.162 4.552 -0.321 1.00 98.69 ? 98 TYR A CZ 1 P62894 UNP 98 Y +ATOM 767 N N . LEU A 1 99 ? -7.336 0.353 1.384 1.00 98.62 ? 99 LEU A N 1 P62894 UNP 99 L +ATOM 768 C CA . LEU A 1 99 ? -6.568 0.147 0.155 1.00 98.62 ? 99 LEU A CA 1 P62894 UNP 99 L +ATOM 769 C C . LEU A 1 99 ? -6.844 -1.233 -0.449 1.00 98.62 ? 99 LEU A C 1 P62894 UNP 99 L +ATOM 770 C CB . LEU A 1 99 ? -5.065 0.317 0.436 1.00 98.62 ? 99 LEU A CB 1 P62894 UNP 99 L +ATOM 771 O O . LEU A 1 99 ? -7.002 -1.334 -1.662 1.00 98.62 ? 99 LEU A O 1 P62894 UNP 99 L +ATOM 772 C CG . LEU A 1 99 ? -4.606 1.766 0.671 1.00 98.62 ? 99 LEU A CG 1 P62894 UNP 99 L +ATOM 773 C CD1 . LEU A 1 99 ? -3.144 1.762 1.124 1.00 98.62 ? 99 LEU A CD1 1 P62894 UNP 99 L +ATOM 774 C CD2 . LEU A 1 99 ? -4.709 2.608 -0.603 1.00 98.62 ? 99 LEU A CD2 1 P62894 UNP 99 L +ATOM 775 N N . LYS A 1 100 ? -6.937 -2.283 0.374 1.00 98.12 ? 100 LYS A N 1 P62894 UNP 100 K +ATOM 776 C CA . LYS A 1 100 ? -7.208 -3.651 -0.091 1.00 98.12 ? 100 LYS A CA 1 P62894 UNP 100 K +ATOM 777 C C . LYS A 1 100 ? -8.535 -3.750 -0.828 1.00 98.12 ? 100 LYS A C 1 P62894 UNP 100 K +ATOM 778 C CB . LYS A 1 100 ? -7.150 -4.612 1.102 1.00 98.12 ? 100 LYS A CB 1 P62894 UNP 100 K +ATOM 779 O O . LYS A 1 100 ? -8.596 -4.395 -1.868 1.00 98.12 ? 100 LYS A O 1 P62894 UNP 100 K +ATOM 780 C CG . LYS A 1 100 ? -7.134 -6.079 0.646 1.00 98.12 ? 100 LYS A CG 1 P62894 UNP 100 K +ATOM 781 C CD . LYS A 1 100 ? -6.990 -6.988 1.869 1.00 98.12 ? 100 LYS A CD 1 P62894 UNP 100 K +ATOM 782 C CE . LYS A 1 100 ? -6.815 -8.455 1.467 1.00 98.12 ? 100 LYS A CE 1 P62894 UNP 100 K +ATOM 783 N NZ . LYS A 1 100 ? -6.678 -9.299 2.680 1.00 98.12 ? 100 LYS A NZ 1 P62894 UNP 100 K +ATOM 784 N N . LYS A 1 101 ? -9.568 -3.074 -0.320 1.00 98.00 ? 101 LYS A N 1 P62894 UNP 101 K +ATOM 785 C CA . LYS A 1 101 ? -10.860 -2.965 -0.999 1.00 98.00 ? 101 LYS A CA 1 P62894 UNP 101 K +ATOM 786 C C . LYS A 1 101 ? -10.751 -2.087 -2.251 1.00 98.00 ? 101 LYS A C 1 P62894 UNP 101 K +ATOM 787 C CB . LYS A 1 101 ? -11.912 -2.466 0.003 1.00 98.00 ? 101 LYS A CB 1 P62894 UNP 101 K +ATOM 788 O O . LYS A 1 101 ? -10.950 -2.566 -3.357 1.00 98.00 ? 101 LYS A O 1 P62894 UNP 101 K +ATOM 789 C CG . LYS A 1 101 ? -13.303 -2.423 -0.638 1.00 98.00 ? 101 LYS A CG 1 P62894 UNP 101 K +ATOM 790 C CD . LYS A 1 101 ? -14.342 -1.839 0.320 1.00 98.00 ? 101 LYS A CD 1 P62894 UNP 101 K +ATOM 791 C CE . LYS A 1 101 ? -15.668 -1.735 -0.438 1.00 98.00 ? 101 LYS A CE 1 P62894 UNP 101 K +ATOM 792 N NZ . LYS A 1 101 ? -16.728 -1.095 0.377 1.00 98.00 ? 101 LYS A NZ 1 P62894 UNP 101 K +ATOM 793 N N . ALA A 1 102 ? -10.372 -0.822 -2.080 1.00 98.19 ? 102 ALA A N 1 P62894 UNP 102 A +ATOM 794 C CA . ALA A 1 102 ? -10.483 0.205 -3.115 1.00 98.19 ? 102 ALA A CA 1 P62894 UNP 102 A +ATOM 795 C C . ALA A 1 102 ? -9.537 0.011 -4.313 1.00 98.19 ? 102 ALA A C 1 P62894 UNP 102 A +ATOM 796 C CB . ALA A 1 102 ? -10.241 1.562 -2.445 1.00 98.19 ? 102 ALA A CB 1 P62894 UNP 102 A +ATOM 797 O O . ALA A 1 102 ? -9.762 0.589 -5.369 1.00 98.19 ? 102 ALA A O 1 P62894 UNP 102 A +ATOM 798 N N . THR A 1 103 ? -8.464 -0.769 -4.160 1.00 98.44 ? 103 THR A N 1 P62894 UNP 103 T +ATOM 799 C CA . THR A 1 103 ? -7.524 -1.064 -5.257 1.00 98.44 ? 103 THR A CA 1 P62894 UNP 103 T +ATOM 800 C C . THR A 1 103 ? -7.844 -2.352 -6.008 1.00 98.44 ? 103 THR A C 1 P62894 UNP 103 T +ATOM 801 C CB . THR A 1 103 ? -6.063 -1.077 -4.793 1.00 98.44 ? 103 THR A CB 1 P62894 UNP 103 T +ATOM 802 O O . THR A 1 103 ? -7.103 -2.703 -6.926 1.00 98.44 ? 103 THR A O 1 P62894 UNP 103 T +ATOM 803 C CG2 . THR A 1 103 ? -5.645 0.260 -4.179 1.00 98.44 ? 103 THR A CG2 1 P62894 UNP 103 T +ATOM 804 O OG1 . THR A 1 103 ? -5.787 -2.093 -3.859 1.00 98.44 ? 103 THR A OG1 1 P62894 UNP 103 T +ATOM 805 N N . ASN A 1 104 ? -8.920 -3.048 -5.634 1.00 96.50 ? 104 ASN A N 1 P62894 UNP 104 N +ATOM 806 C CA . ASN A 1 104 ? -9.323 -4.324 -6.221 1.00 96.50 ? 104 ASN A CA 1 P62894 UNP 104 N +ATOM 807 C C . ASN A 1 104 ? -10.761 -4.305 -6.779 1.00 96.50 ? 104 ASN A C 1 P62894 UNP 104 N +ATOM 808 C CB . ASN A 1 104 ? -9.090 -5.419 -5.169 1.00 96.50 ? 104 ASN A CB 1 P62894 UNP 104 N +ATOM 809 O O . ASN A 1 104 ? -11.307 -5.365 -7.076 1.00 96.50 ? 104 ASN A O 1 P62894 UNP 104 N +ATOM 810 C CG . ASN A 1 104 ? -8.921 -6.778 -5.816 1.00 96.50 ? 104 ASN A CG 1 P62894 UNP 104 N +ATOM 811 N ND2 . ASN A 1 104 ? -9.759 -7.735 -5.500 1.00 96.50 ? 104 ASN A ND2 1 P62894 UNP 104 N +ATOM 812 O OD1 . ASN A 1 104 ? -8.013 -7.008 -6.596 1.00 96.50 ? 104 ASN A OD1 1 P62894 UNP 104 N +ATOM 813 N N . GLU A 1 105 ? -11.359 -3.116 -6.895 1.00 86.38 ? 105 GLU A N 1 P62894 UNP 105 E +ATOM 814 C CA . GLU A 1 105 ? -12.638 -2.866 -7.581 1.00 86.38 ? 105 GLU A CA 1 P62894 UNP 105 E +ATOM 815 C C . GLU A 1 105 ? -12.446 -2.648 -9.090 1.00 86.38 ? 105 GLU A C 1 P62894 UNP 105 E +ATOM 816 C CB . GLU A 1 105 ? -13.378 -1.684 -6.913 1.00 86.38 ? 105 GLU A CB 1 P62894 UNP 105 E +ATOM 817 O O . GLU A 1 105 ? -11.436 -2.013 -9.484 1.00 86.38 ? 105 GLU A O 1 P62894 UNP 105 E +ATOM 818 C CG . GLU A 1 105 ? -13.889 -2.005 -5.489 1.00 86.38 ? 105 GLU A CG 1 P62894 UNP 105 E +ATOM 819 C CD . GLU A 1 105 ? -14.611 -0.842 -4.762 1.00 86.38 ? 105 GLU A CD 1 P62894 UNP 105 E +ATOM 820 O OE1 . GLU A 1 105 ? -14.987 -1.034 -3.571 1.00 86.38 ? 105 GLU A OE1 1 P62894 UNP 105 E +ATOM 821 O OE2 . GLU A 1 105 ? -14.776 0.255 -5.343 1.00 86.38 ? 105 GLU A OE2 1 P62894 UNP 105 E +ATOM 822 O OXT . GLU A 1 105 ? -13.302 -3.153 -9.844 1.00 86.38 ? 105 GLU A OXT 1 P62894 UNP 105 E +# diff --git a/tools/battery/models/AF-P62894-F1-predicted_aligned_error_v6.json b/tools/battery/models/AF-P62894-F1-predicted_aligned_error_v6.json new file mode 100644 index 000000000..4671aeef1 --- /dev/null +++ b/tools/battery/models/AF-P62894-F1-predicted_aligned_error_v6.json @@ -0,0 +1 @@ +[{"predicted_aligned_error":[[0,1,3,7,7,7,8,10,10,11,13,13,14,14,16,15,14,14,18,16,15,17,20,21,18,18,19,18,17,18,18,17,15,17,17,15,13,15,18,18,17,19,20,19,24,23,22,22,21,20,23,22,19,20,24,20,21,19,16,15,11,10,10,15,11,10,14,16,12,13,18,16,16,18,19,18,22,23,18,19,17,17,16,18,15,11,12,10,10,9,7,9,7,6,9,9,6,8,11,9,11,11,12,13,16],[2,0,1,1,2,2,2,2,3,4,4,4,7,6,7,7,8,11,9,8,6,5,7,8,8,6,10,9,9,10,9,10,8,7,8,7,5,6,8,7,7,11,8,8,8,8,12,9,10,11,10,12,10,9,10,9,9,7,7,6,4,3,3,5,5,2,4,6,6,5,8,6,10,9,9,9,10,10,8,9,9,9,7,10,6,6,5,4,3,2,4,3,2,2,3,3,2,2,3,3,2,4,5,6,6],[1,1,0,1,1,2,1,1,1,2,1,1,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,2,3,2,2,2,2,3,3,3,3,3,3,3,3,3,3,4,3,4,4,4,4,3,4,3,3,3,3,3,2,2,2,2,2,2,2,3,2,2,2,3,3,3,3,3,3,3,3,3,3,3,2,3,2,2,2,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,2,2,3],[2,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,2,3,3,2,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,3,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,3],[2,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,2,2,1,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,2,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,3],[2,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,1,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,1,2,1,2,1,1,1,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,3,2,3,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2],[2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[3,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,3,2,2,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,1,2,2,2,2,2,1,2,2,1,1,1,1,1,1,2,2,1,2,2,3],[3,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,2,2,2,2,2,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,1,2,1,2,1,1,2,2,2,2,1,1,2,1,1,1,1,1,1,2,2,2,2,2,3],[3,2,2,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,1,1,1,1,1,1,1,1,1,1,2,1,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[3,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,2,2,1,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,2,2,2,2,2,2,2,1,1,1,2,1,1,2,2,1,2,2,2],[4,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,2,2,2,2,2,1,1,1,1,1,1,1,2,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,2,2,2,3,2,2,2,2,2,2,2,2,2,2,3,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3],[4,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,1,2,2,1,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,2,2,2,2,2,2,2,2,1,1,1,2,1,2,2,2,2,2,2,2,2,2,1,2,2,1,1,2,2,1,1,2,2],[3,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,2,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,1,2,2,2,1,2,2,2,1,1,2,1,2,2,2,2,2,2,1,2,1,1,1,2,1,1,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,1,1,1,2],[3,2,2,1,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,1,1,1,2,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,2],[3,2,2,2,2,2,2,1,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,2],[4,3,2,2,2,2,2,2,2,2,2,1,2,2,2,1,2,1,1,1,1,0,1,1,1,1,1,2,2,2,2,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,2,2,3,3,2,2,2,3,2,2,3,3,2,3,3,3,3,3,3,2,3,2,2,2,2,2,2,3,3,3,3,2,2,3,2,2,2,2,2,1,2,1,1,1,2,2],[4,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,0,1,1,1,1,2,2,2,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,2,2,2,2,2,3,2,2,2,3,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2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,2,2,2,2,2,2,2,2,2,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,3,3],[3,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,2,1,1,2,2,2,2,2,2,2,2,3],[4,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3],[3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,2,1,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3],[3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,3],[3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,3],[4,3,3,3,3,2,2,3,3,2,2,3,2,2,2,2,2,2,2,2,2,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,3,2,2,2,2,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3],[5,4,4,4,4,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,3,3,3,3,3,2,2,2,2,2,2,2,2,3,3,3,3,3,3,2,2,2,2,2,3,3,2,2,2,1,1,1,1,2,2,2,3,2,3,3,3,3,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,0,1,1,1,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4],[4,3,3,3,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,2,2,2,2,3,3,2,2,2,3,3,2,2,3,3,2,3,3,3,2,3,3],[5,4,4,4,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,3,3,3,4,4,3,3,3,2,2,2,2,2,2,3,3,3,3,3,3,2,2,2,2,2,3,3,2,2,2,1,2,1,1,2,2,2,2,2,2,2,3,3,3,2,2,3,2,2,2,2,2,2,2,2,2,1,1,1,1,0,1,1,1,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4],[4,3,3,3,3,3,2,2,2,2,2,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,1,0,1,2,1,1,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,2,2,2,3,3],[5,4,3,4,3,3,3,3,3,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,2,2,2,2,2,3,2,3,3,3,3,3,3,3,2,2,2,2,3,3,2,2,2,2,2,2,2,2,3,2,3,3,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,0,1,1,1,2,2,2,2,3,2,2,3,3,2,3,3,3,3,3,4,3,3,4,4],[4,3,2,2,2,2,2,2,2,2,2,2,2,1,1,2,2,2,2,2,2,2,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,2,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,2,2,1,1,1,1,0,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3],[5,3,3,4,4,3,3,3,3,2,2,3,2,2,2,3,2,2,3,3,3,3,4,4,3,3,3,3,2,2,2,2,3,3,4,3,3,4,3,3,3,3,3,3,4,3,3,3,3,2,3,3,3,3,3,3,3,3,3,3,3,2,2,3,2,2,2,2,1,1,1,1,2,2,2,2,2,2,2,2,1,1,1,0,1,1,1,2,2,2,2,2,2,2,2,2,3,3,3,3,4,3,3,4,5],[3,2,2,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,4,3,3,3,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,3,2,3,3,3,3,3,3,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,1,1,1,0,1,1,1,1,2,1,1,2,2,2,2,2,2,2,2,3,3,3,3,4],[3,2,2,2,2,1,1,2,1,1,1,2,1,1,1,2,2,1,2,2,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,2,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3],[3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,2,2,2,2,3,2,3,3,2,3,3,3,3,2,2,3,3,3,3,3,3,3,2,3,3,2,3,3,3,3,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,1,1,1,1,0,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,3,3],[3,2,2,2,2,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,3,3,2,3,3,3,3,3,3,3,3,3,3,2,2,3,3,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,1,1,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3],[2,1,1,1,2,1,1,2,2,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2],[3,1,1,1,1,1,1,2,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,3,3,2,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,1,1,1,2,1,1,2,2,2,2,2,3,2,2,2,2,2,2,2,2,2,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,3],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,1,2,2,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,2,1,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,1,2,2,2,2,1,2,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,2],[2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,1,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,1,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,2],[3,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,1,1,1,1,1,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,2,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,2],[3,2,1,1,1,1,1,1,1,1,1,1,2,2,1,1,2,2,2,1,1,1,1,2,1,2,2,2,2,2,2,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,2,2,2,1,1,1,2,2,1,1,2,2,2,2,2,2,2,2,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,1,2],[3,2,1,1,1,1,1,1,1,1,1,1,2,2,1,1,2,2,1,1,1,1,1,1,1,2,1,2,2,2,1,1,1,1,1,1,1,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,0,1,1,2],[3,2,2,1,1,1,1,1,1,2,1,1,2,2,1,1,2,2,1,1,1,1,1,1,1,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,2,2,2,2,3,2,2,2,2,2,2,2,2,1,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,2,2,2,2,3,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,2],[5,4,3,3,3,3,3,3,3,3,3,3,4,3,2,3,4,3,2,2,2,2,2,3,3,3,3,3,3,3,3,3,2,2,2,2,2,3,3,3,3,4,3,3,3,5,4,4,4,4,5,5,4,4,4,5,4,4,4,3,3,3,4,3,3,3,4,4,4,5,4,4,4,4,5,4,4,4,4,4,3,3,4,3,4,4,4,4,4,4,4,4,3,3,3,2,3,2,2,1,1,1,1,0,1],[11,9,8,7,9,12,9,10,13,12,9,10,13,11,10,9,15,12,10,10,7,7,6,8,9,11,11,11,14,11,10,10,6,5,5,5,4,7,7,10,9,10,8,8,10,10,12,13,10,12,15,13,10,11,12,10,9,9,8,6,7,7,9,10,9,10,11,11,11,11,13,11,13,13,11,10,14,14,12,13,10,14,13,14,11,12,14,15,12,12,12,13,10,9,9,8,8,8,5,5,4,5,3,1,0]],"max_predicted_aligned_error":31.75}] \ No newline at end of file diff --git a/tools/battery/models/AF-P68082-F1-model_v6.cif b/tools/battery/models/AF-P68082-F1-model_v6.cif new file mode 100644 index 000000000..b91d1bb15 --- /dev/null +++ b/tools/battery/models/AF-P68082-F1-model_v6.cif @@ -0,0 +1,2118 @@ +data_AF-P68082-F1 +# +_entry.id AF-P68082-F1 +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +"Jumper, John" 1 +"Evans, Richard" 2 +"Pritzel, Alexander" 3 +"Green, Tim" 4 +"Figurnov, Michael" 5 +"Ronneberger, Olaf" 6 +"Tunyasuvunakool, Kathryn" 7 +"Bates, Russ" 8 +"Zidek, Augustin" 9 +"Potapenko, Anna" 10 +"Bridgland, Alex" 11 +"Meyer, Clemens" 12 +"Kohl, Simon A. A." 13 +"Ballard, Andrew J." 14 +"Cowie, Andrew" 15 +"Romera-Paredes, Bernardino" 16 +"Nikolov, Stanislav" 17 +"Jain, Rishub" 18 +"Adler, Jonas" 19 +"Back, Trevor" 20 +"Petersen, Stig" 21 +"Reiman, David" 22 +"Clancy, Ellen" 23 +"Zielinski, Michal" 24 +"Steinegger, Martin" 25 +"Pacholska, Michalina" 26 +"Berghammer, Tamas" 27 +"Silver, David" 28 +"Vinyals, Oriol" 29 +"Senior, Andrew W." 30 +"Kavukcuoglu, Koray" 31 +"Kohli, Pushmeet" 32 +"Hassabis, Demis" 33 +# +_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic +_audit_conform.dict_name mmcif_ma.dic +_audit_conform.dict_version 1.3.9 +# +loop_ +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.id +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.type +"C3 H7 N O2" 89.093 ALA y ALANINE ? "L-PEPTIDE LINKING" +"C6 H15 N4 O2" 175.209 ARG y ARGININE ? "L-PEPTIDE LINKING" +"C4 H8 N2 O3" 132.118 ASN y ASPARAGINE ? "L-PEPTIDE LINKING" +"C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" ? "L-PEPTIDE LINKING" +"C5 H10 N2 O3" 146.144 GLN y GLUTAMINE ? "L-PEPTIDE LINKING" +"C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" ? "L-PEPTIDE LINKING" +"C2 H5 N O2" 75.067 GLY y GLYCINE ? "PEPTIDE LINKING" +"C6 H10 N3 O2" 156.162 HIS y HISTIDINE ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 ILE y ISOLEUCINE ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 LEU y LEUCINE ? "L-PEPTIDE LINKING" +"C6 H15 N2 O2" 147.195 LYS y LYSINE ? "L-PEPTIDE LINKING" +"C5 H11 N O2 S" 149.211 MET y METHIONINE ? "L-PEPTIDE LINKING" +"C9 H11 N O2" 165.189 PHE y PHENYLALANINE ? "L-PEPTIDE LINKING" +"C5 H9 N O2" 115.130 PRO y PROLINE ? "L-PEPTIDE LINKING" +"C3 H7 N O3" 105.093 SER y SERINE ? "L-PEPTIDE LINKING" +"C4 H9 N O3" 119.119 THR y THREONINE ? "L-PEPTIDE LINKING" +"C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN ? "L-PEPTIDE LINKING" +"C9 H11 N O3" 181.189 TYR y TYROSINE ? "L-PEPTIDE LINKING" +"C5 H11 N O2" 117.146 VAL y VALINE ? "L-PEPTIDE LINKING" +# +_citation.book_publisher ? +_citation.country UK +_citation.id primary +_citation.journal_full Nature +_citation.journal_id_ASTM NATUAS +_citation.journal_id_CSD 0006 +_citation.journal_id_ISSN 0028-0836 +_citation.journal_volume 596 +_citation.page_first 583 +_citation.page_last 589 +_citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 +_citation.pdbx_database_id_PubMed 34265844 +_citation.title "Highly accurate protein structure prediction with AlphaFold" +_citation.year 2021 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary "Jumper, John" 1 +primary "Evans, Richard" 2 +primary "Pritzel, Alexander" 3 +primary "Green, Tim" 4 +primary "Figurnov, Michael" 5 +primary "Ronneberger, Olaf" 6 +primary "Tunyasuvunakool, Kathryn" 7 +primary "Bates, Russ" 8 +primary "Zidek, Augustin" 9 +primary "Potapenko, Anna" 10 +primary "Bridgland, Alex" 11 +primary "Meyer, Clemens" 12 +primary "Kohl, Simon A. A." 13 +primary "Ballard, Andrew J." 14 +primary "Cowie, Andrew" 15 +primary "Romera-Paredes, Bernardino" 16 +primary "Nikolov, Stanislav" 17 +primary "Jain, Rishub" 18 +primary "Adler, Jonas" 19 +primary "Back, Trevor" 20 +primary "Petersen, Stig" 21 +primary "Reiman, David" 22 +primary "Clancy, Ellen" 23 +primary "Zielinski, Michal" 24 +primary "Steinegger, Martin" 25 +primary "Pacholska, Michalina" 26 +primary "Berghammer, Tamas" 27 +primary "Silver, David" 28 +primary "Vinyals, Oriol" 29 +primary "Senior, Andrew W." 30 +primary "Kavukcuoglu, Koray" 31 +primary "Kohli, Pushmeet" 32 +primary "Hassabis, Demis" 33 +# +_database_2.database_code AF-P68082-F1 +_database_2.database_id AlphaFoldDB +# +_entity.details ? +_entity.formula_weight ? +_entity.id 1 +_entity.pdbx_description Myoglobin +_entity.pdbx_ec ? +_entity.pdbx_fragment ? +_entity.pdbx_mutation ? +_entity.pdbx_number_of_molecules 1 +_entity.src_method man +_entity.type polymer +# +_entity_poly.entity_id 1 +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;MGLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKK +GHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQG +; +_entity_poly.pdbx_seq_one_letter_code_can +;MGLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKK +GHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQG +; +_entity_poly.pdbx_strand_id A +_entity_poly.type polypeptide(L) +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.hetero +_entity_poly_seq.mon_id +_entity_poly_seq.num +1 n MET 1 +1 n GLY 2 +1 n LEU 3 +1 n SER 4 +1 n ASP 5 +1 n GLY 6 +1 n GLU 7 +1 n TRP 8 +1 n GLN 9 +1 n GLN 10 +1 n VAL 11 +1 n LEU 12 +1 n ASN 13 +1 n VAL 14 +1 n TRP 15 +1 n GLY 16 +1 n LYS 17 +1 n VAL 18 +1 n GLU 19 +1 n ALA 20 +1 n ASP 21 +1 n ILE 22 +1 n ALA 23 +1 n GLY 24 +1 n HIS 25 +1 n GLY 26 +1 n GLN 27 +1 n GLU 28 +1 n VAL 29 +1 n LEU 30 +1 n ILE 31 +1 n ARG 32 +1 n LEU 33 +1 n PHE 34 +1 n THR 35 +1 n GLY 36 +1 n HIS 37 +1 n PRO 38 +1 n GLU 39 +1 n THR 40 +1 n LEU 41 +1 n GLU 42 +1 n LYS 43 +1 n PHE 44 +1 n ASP 45 +1 n LYS 46 +1 n PHE 47 +1 n LYS 48 +1 n HIS 49 +1 n LEU 50 +1 n LYS 51 +1 n THR 52 +1 n GLU 53 +1 n ALA 54 +1 n GLU 55 +1 n MET 56 +1 n LYS 57 +1 n ALA 58 +1 n SER 59 +1 n GLU 60 +1 n ASP 61 +1 n LEU 62 +1 n LYS 63 +1 n LYS 64 +1 n HIS 65 +1 n GLY 66 +1 n THR 67 +1 n VAL 68 +1 n VAL 69 +1 n LEU 70 +1 n THR 71 +1 n ALA 72 +1 n LEU 73 +1 n GLY 74 +1 n GLY 75 +1 n ILE 76 +1 n LEU 77 +1 n LYS 78 +1 n LYS 79 +1 n LYS 80 +1 n GLY 81 +1 n HIS 82 +1 n HIS 83 +1 n GLU 84 +1 n ALA 85 +1 n GLU 86 +1 n LEU 87 +1 n LYS 88 +1 n PRO 89 +1 n LEU 90 +1 n ALA 91 +1 n GLN 92 +1 n SER 93 +1 n HIS 94 +1 n ALA 95 +1 n THR 96 +1 n LYS 97 +1 n HIS 98 +1 n LYS 99 +1 n ILE 100 +1 n PRO 101 +1 n ILE 102 +1 n LYS 103 +1 n TYR 104 +1 n LEU 105 +1 n GLU 106 +1 n PHE 107 +1 n ILE 108 +1 n SER 109 +1 n ASP 110 +1 n ALA 111 +1 n ILE 112 +1 n ILE 113 +1 n HIS 114 +1 n VAL 115 +1 n LEU 116 +1 n HIS 117 +1 n SER 118 +1 n LYS 119 +1 n HIS 120 +1 n PRO 121 +1 n GLY 122 +1 n ASP 123 +1 n PHE 124 +1 n GLY 125 +1 n ALA 126 +1 n ASP 127 +1 n ALA 128 +1 n GLN 129 +1 n GLY 130 +1 n ALA 131 +1 n MET 132 +1 n THR 133 +1 n LYS 134 +1 n ALA 135 +1 n LEU 136 +1 n GLU 137 +1 n LEU 138 +1 n PHE 139 +1 n ARG 140 +1 n ASN 141 +1 n ASP 142 +1 n ILE 143 +1 n ALA 144 +1 n ALA 145 +1 n LYS 146 +1 n TYR 147 +1 n LYS 148 +1 n GLU 149 +1 n LEU 150 +1 n GLY 151 +1 n PHE 152 +1 n GLN 153 +1 n GLY 154 +# +loop_ +_ma_data.content_type +_ma_data.id +_ma_data.name +"model coordinates" 1 Model +"input structure" 2 "Input structure" +# +_ma_model_list.data_id 1 +_ma_model_list.model_group_id 1 +_ma_model_list.model_group_name "AlphaFold Monomer v2.0 model" +_ma_model_list.model_id 1 +_ma_model_list.model_name "Top ranked model" +_ma_model_list.model_type "Ab initio model" +_ma_model_list.ordinal_id 1 +# +loop_ +_ma_protocol_step.method_type +_ma_protocol_step.ordinal_id +_ma_protocol_step.protocol_id +_ma_protocol_step.step_id +"coevolution MSA" 1 1 1 +"template search" 2 1 2 +modeling 3 1 3 +# +loop_ +_ma_qa_metric.id +_ma_qa_metric.mode +_ma_qa_metric.name +_ma_qa_metric.software_group_id +_ma_qa_metric.type +1 global pLDDT 1 pLDDT +2 local pLDDT 1 pLDDT +# +_ma_qa_metric_global.metric_id 1 +_ma_qa_metric_global.metric_value 96.79 +_ma_qa_metric_global.model_id 1 +_ma_qa_metric_global.ordinal_id 1 +# +loop_ +_ma_qa_metric_local.label_asym_id +_ma_qa_metric_local.label_comp_id +_ma_qa_metric_local.label_seq_id +_ma_qa_metric_local.metric_id +_ma_qa_metric_local.metric_value +_ma_qa_metric_local.model_id +_ma_qa_metric_local.ordinal_id +A MET 1 2 65.12 1 1 +A GLY 2 2 85.25 1 2 +A LEU 3 2 97.31 1 3 +A SER 4 2 97.56 1 4 +A ASP 5 2 97.12 1 5 +A GLY 6 2 97.88 1 6 +A GLU 7 2 98.44 1 7 +A TRP 8 2 98.44 1 8 +A GLN 9 2 98.31 1 9 +A GLN 10 2 98.12 1 10 +A VAL 11 2 98.62 1 11 +A LEU 12 2 98.50 1 12 +A ASN 13 2 98.00 1 13 +A VAL 14 2 98.31 1 14 +A TRP 15 2 98.44 1 15 +A GLY 16 2 98.19 1 16 +A LYS 17 2 97.88 1 17 +A VAL 18 2 98.44 1 18 +A GLU 19 2 98.00 1 19 +A ALA 20 2 97.81 1 20 +A ASP 21 2 97.81 1 21 +A ILE 22 2 98.38 1 22 +A ALA 23 2 98.19 1 23 +A GLY 24 2 97.81 1 24 +A HIS 25 2 98.69 1 25 +A GLY 26 2 98.50 1 26 +A GLN 27 2 98.38 1 27 +A GLU 28 2 98.38 1 28 +A VAL 29 2 98.75 1 29 +A LEU 30 2 98.62 1 30 +A ILE 31 2 98.50 1 31 +A ARG 32 2 98.25 1 32 +A LEU 33 2 98.50 1 33 +A PHE 34 2 98.12 1 34 +A THR 35 2 96.81 1 35 +A GLY 36 2 97.06 1 36 +A HIS 37 2 97.62 1 37 +A PRO 38 2 96.62 1 38 +A GLU 39 2 96.88 1 39 +A THR 40 2 97.75 1 40 +A LEU 41 2 97.38 1 41 +A GLU 42 2 96.25 1 42 +A LYS 43 2 96.19 1 43 +A PHE 44 2 96.56 1 44 +A ASP 45 2 95.94 1 45 +A LYS 46 2 96.06 1 46 +A PHE 47 2 97.38 1 47 +A LYS 48 2 95.44 1 48 +A HIS 49 2 96.31 1 49 +A LEU 50 2 96.69 1 50 +A LYS 51 2 91.00 1 51 +A THR 52 2 95.44 1 52 +A GLU 53 2 96.25 1 53 +A ALA 54 2 97.38 1 54 +A GLU 55 2 98.00 1 55 +A MET 56 2 98.12 1 56 +A LYS 57 2 97.56 1 57 +A ALA 58 2 97.94 1 58 +A SER 59 2 98.12 1 59 +A GLU 60 2 97.94 1 60 +A ASP 61 2 98.12 1 61 +A LEU 62 2 98.06 1 62 +A LYS 63 2 98.44 1 63 +A LYS 64 2 98.56 1 64 +A HIS 65 2 98.38 1 65 +A GLY 66 2 98.38 1 66 +A THR 67 2 98.56 1 67 +A VAL 68 2 98.31 1 68 +A VAL 69 2 98.06 1 69 +A LEU 70 2 98.56 1 70 +A THR 71 2 98.50 1 71 +A ALA 72 2 98.00 1 72 +A LEU 73 2 98.25 1 73 +A GLY 74 2 98.25 1 74 +A GLY 75 2 98.00 1 75 +A ILE 76 2 98.06 1 76 +A LEU 77 2 98.12 1 77 +A LYS 78 2 98.06 1 78 +A LYS 79 2 97.94 1 79 +A LYS 80 2 97.50 1 80 +A GLY 81 2 95.81 1 81 +A HIS 82 2 96.19 1 82 +A HIS 83 2 96.50 1 83 +A GLU 84 2 95.12 1 84 +A ALA 85 2 95.88 1 85 +A GLU 86 2 95.50 1 86 +A LEU 87 2 95.38 1 87 +A LYS 88 2 95.19 1 88 +A PRO 89 2 96.19 1 89 +A LEU 90 2 96.56 1 90 +A ALA 91 2 96.69 1 91 +A GLN 92 2 96.88 1 92 +A SER 93 2 97.12 1 93 +A HIS 94 2 97.69 1 94 +A ALA 95 2 96.94 1 95 +A THR 96 2 95.44 1 96 +A LYS 97 2 95.81 1 97 +A HIS 98 2 96.25 1 98 +A LYS 99 2 95.75 1 99 +A ILE 100 2 97.56 1 100 +A PRO 101 2 96.62 1 101 +A ILE 102 2 96.69 1 102 +A LYS 103 2 97.19 1 103 +A TYR 104 2 98.06 1 104 +A LEU 105 2 97.81 1 105 +A GLU 106 2 97.94 1 106 +A PHE 107 2 98.56 1 107 +A ILE 108 2 98.56 1 108 +A SER 109 2 98.50 1 109 +A ASP 110 2 98.44 1 110 +A ALA 111 2 98.69 1 111 +A ILE 112 2 98.69 1 112 +A ILE 113 2 98.69 1 113 +A HIS 114 2 98.38 1 114 +A VAL 115 2 98.44 1 115 +A LEU 116 2 98.50 1 116 +A HIS 117 2 97.88 1 117 +A SER 118 2 97.50 1 118 +A LYS 119 2 97.62 1 119 +A HIS 120 2 97.75 1 120 +A PRO 121 2 96.38 1 121 +A GLY 122 2 96.25 1 122 +A ASP 123 2 96.31 1 123 +A PHE 124 2 98.06 1 124 +A GLY 125 2 96.94 1 125 +A ALA 126 2 97.62 1 126 +A ASP 127 2 97.25 1 127 +A ALA 128 2 98.19 1 128 +A GLN 129 2 98.50 1 129 +A GLY 130 2 98.19 1 130 +A ALA 131 2 98.44 1 131 +A MET 132 2 98.69 1 132 +A THR 133 2 98.38 1 133 +A LYS 134 2 98.25 1 134 +A ALA 135 2 98.44 1 135 +A LEU 136 2 98.38 1 136 +A GLU 137 2 97.88 1 137 +A LEU 138 2 97.69 1 138 +A PHE 139 2 97.38 1 139 +A ARG 140 2 97.12 1 140 +A ASN 141 2 96.44 1 141 +A ASP 142 2 96.69 1 142 +A ILE 143 2 96.50 1 143 +A ALA 144 2 96.19 1 144 +A ALA 145 2 95.75 1 145 +A LYS 146 2 95.69 1 146 +A TYR 147 2 97.31 1 147 +A LYS 148 2 95.19 1 148 +A GLU 149 2 94.88 1 149 +A LEU 150 2 94.88 1 150 +A GLY 151 2 93.88 1 151 +A PHE 152 2 93.31 1 152 +A GLN 153 2 78.62 1 153 +A GLY 154 2 68.94 1 154 +# +_ma_software_group.group_id 1 +_ma_software_group.ordinal_id 1 +_ma_software_group.software_id 1 +# +_ma_target_entity.data_id 1 +_ma_target_entity.entity_id 1 +_ma_target_entity.origin "reference database" +# +_ma_target_entity_instance.asym_id A +_ma_target_entity_instance.details . +_ma_target_entity_instance.entity_id 1 +# +_ma_target_ref_db_details.db_accession P68082 +_ma_target_ref_db_details.db_code MYG_HORSE +_ma_target_ref_db_details.db_name UNP +_ma_target_ref_db_details.gene_name MB +_ma_target_ref_db_details.ncbi_taxonomy_id 9796 +_ma_target_ref_db_details.organism_scientific "Equus caballus" +_ma_target_ref_db_details.seq_db_align_begin 1 +_ma_target_ref_db_details.seq_db_align_end 154 +_ma_target_ref_db_details.seq_db_isoform ? +_ma_target_ref_db_details.seq_db_sequence_checksum 20EABC4A66ACE975 +_ma_target_ref_db_details.seq_db_sequence_version_date 2007-01-23 +_ma_target_ref_db_details.target_entity_id 1 +# +loop_ +_ma_template_details.ordinal_id +_ma_template_details.target_asym_id +_ma_template_details.template_auth_asym_id +_ma_template_details.template_data_id +_ma_template_details.template_entity_type +_ma_template_details.template_id +_ma_template_details.template_model_num +_ma_template_details.template_origin +_ma_template_details.template_trans_matrix_id +1 A A 2 polymer 1 1 "reference database" 1 +2 A A 2 polymer 2 1 "reference database" 1 +3 A A 2 polymer 3 1 "reference database" 1 +4 A A 2 polymer 4 1 "reference database" 1 +# +loop_ +_ma_template_ref_db_details.db_accession_code +_ma_template_ref_db_details.db_name +_ma_template_ref_db_details.template_id +2G10 PDB 1 +1CH7 PDB 2 +5YCE PDB 3 +1LHT PDB 4 +# +_ma_template_trans_matrix.id 1 +_ma_template_trans_matrix.rot_matrix[1][1] 1.0 +_ma_template_trans_matrix.rot_matrix[1][2] 0.0 +_ma_template_trans_matrix.rot_matrix[1][3] 0.0 +_ma_template_trans_matrix.rot_matrix[2][1] 0.0 +_ma_template_trans_matrix.rot_matrix[2][2] 1.0 +_ma_template_trans_matrix.rot_matrix[2][3] 0.0 +_ma_template_trans_matrix.rot_matrix[3][1] 0.0 +_ma_template_trans_matrix.rot_matrix[3][2] 0.0 +_ma_template_trans_matrix.rot_matrix[3][3] 1.0 +_ma_template_trans_matrix.tr_vector[1] 0.0 +_ma_template_trans_matrix.tr_vector[2] 0.0 +_ma_template_trans_matrix.tr_vector[3] 0.0 +# +loop_ +_pdbx_audit_revision_details.data_content_type +_pdbx_audit_revision_details.description +_pdbx_audit_revision_details.ordinal +_pdbx_audit_revision_details.provider +_pdbx_audit_revision_details.revision_ordinal +_pdbx_audit_revision_details.type +"Structure model" "Format fixes, new metadata, initial SwissProt release" 2 repository 2 Remediation +"Structure model" "Format fixes, new metadata, initial UniProt release" 3 repository 3 Remediation +"Structure model" "Improved prediction accuracy, small format fixes" 4 repository 4 Remediation +"Structure model" "Update to UniProt 2024_06, small format fixes" 5 repository 5 Release +"Structure model" "Update to UniProt 2025_03" 6 repository 6 Release +# +loop_ +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.revision_date +"Structure model" 2 0 2 2021-12-09 +"Structure model" 3 0 3 2022-06-01 +"Structure model" 4 0 4 2022-09-30 +"Structure model" 5 0 5 2025-03-31 +"Structure model" 6 0 6 2025-08-01 +# +loop_ +_pdbx_data_usage.details +_pdbx_data_usage.id +_pdbx_data_usage.name +_pdbx_data_usage.type +_pdbx_data_usage.url +"Data in this file is available under a CC-BY-4.0 license." 1 CC-BY-4.0 license https://creativecommons.org/licenses/by/4.0/ +;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION +PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS +USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED +OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE +THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE +A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES +NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR +ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. +; +2 ? disclaimer ? +# +_pdbx_database_status.entry_id AF-P68082-F1 +_pdbx_database_status.recvd_initial_deposition_date 2025-08-01 +_pdbx_database_status.status_code REL +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.hetero +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.seq_id +A 1 1 n MET . MET 1 A 1 +A 2 1 n GLY . GLY 2 A 2 +A 3 1 n LEU . LEU 3 A 3 +A 4 1 n SER . SER 4 A 4 +A 5 1 n ASP . ASP 5 A 5 +A 6 1 n GLY . GLY 6 A 6 +A 7 1 n GLU . GLU 7 A 7 +A 8 1 n TRP . TRP 8 A 8 +A 9 1 n GLN . GLN 9 A 9 +A 10 1 n GLN . GLN 10 A 10 +A 11 1 n VAL . VAL 11 A 11 +A 12 1 n LEU . LEU 12 A 12 +A 13 1 n ASN . ASN 13 A 13 +A 14 1 n VAL . VAL 14 A 14 +A 15 1 n TRP . TRP 15 A 15 +A 16 1 n GLY . GLY 16 A 16 +A 17 1 n LYS . LYS 17 A 17 +A 18 1 n VAL . VAL 18 A 18 +A 19 1 n GLU . GLU 19 A 19 +A 20 1 n ALA . ALA 20 A 20 +A 21 1 n ASP . ASP 21 A 21 +A 22 1 n ILE . ILE 22 A 22 +A 23 1 n ALA . ALA 23 A 23 +A 24 1 n GLY . GLY 24 A 24 +A 25 1 n HIS . HIS 25 A 25 +A 26 1 n GLY . GLY 26 A 26 +A 27 1 n GLN . GLN 27 A 27 +A 28 1 n GLU . GLU 28 A 28 +A 29 1 n VAL . VAL 29 A 29 +A 30 1 n LEU . LEU 30 A 30 +A 31 1 n ILE . ILE 31 A 31 +A 32 1 n ARG . ARG 32 A 32 +A 33 1 n LEU . LEU 33 A 33 +A 34 1 n PHE . PHE 34 A 34 +A 35 1 n THR . THR 35 A 35 +A 36 1 n GLY . GLY 36 A 36 +A 37 1 n HIS . HIS 37 A 37 +A 38 1 n PRO . PRO 38 A 38 +A 39 1 n GLU . GLU 39 A 39 +A 40 1 n THR . THR 40 A 40 +A 41 1 n LEU . LEU 41 A 41 +A 42 1 n GLU . GLU 42 A 42 +A 43 1 n LYS . LYS 43 A 43 +A 44 1 n PHE . PHE 44 A 44 +A 45 1 n ASP . ASP 45 A 45 +A 46 1 n LYS . LYS 46 A 46 +A 47 1 n PHE . PHE 47 A 47 +A 48 1 n LYS . LYS 48 A 48 +A 49 1 n HIS . HIS 49 A 49 +A 50 1 n LEU . LEU 50 A 50 +A 51 1 n LYS . LYS 51 A 51 +A 52 1 n THR . THR 52 A 52 +A 53 1 n GLU . GLU 53 A 53 +A 54 1 n ALA . ALA 54 A 54 +A 55 1 n GLU . GLU 55 A 55 +A 56 1 n MET . MET 56 A 56 +A 57 1 n LYS . LYS 57 A 57 +A 58 1 n ALA . ALA 58 A 58 +A 59 1 n SER . SER 59 A 59 +A 60 1 n GLU . GLU 60 A 60 +A 61 1 n ASP . ASP 61 A 61 +A 62 1 n LEU . LEU 62 A 62 +A 63 1 n LYS . LYS 63 A 63 +A 64 1 n LYS . LYS 64 A 64 +A 65 1 n HIS . HIS 65 A 65 +A 66 1 n GLY . GLY 66 A 66 +A 67 1 n THR . THR 67 A 67 +A 68 1 n VAL . VAL 68 A 68 +A 69 1 n VAL . VAL 69 A 69 +A 70 1 n LEU . LEU 70 A 70 +A 71 1 n THR . THR 71 A 71 +A 72 1 n ALA . ALA 72 A 72 +A 73 1 n LEU . LEU 73 A 73 +A 74 1 n GLY . GLY 74 A 74 +A 75 1 n GLY . GLY 75 A 75 +A 76 1 n ILE . ILE 76 A 76 +A 77 1 n LEU . LEU 77 A 77 +A 78 1 n LYS . LYS 78 A 78 +A 79 1 n LYS . LYS 79 A 79 +A 80 1 n LYS . LYS 80 A 80 +A 81 1 n GLY . GLY 81 A 81 +A 82 1 n HIS . HIS 82 A 82 +A 83 1 n HIS . HIS 83 A 83 +A 84 1 n GLU . GLU 84 A 84 +A 85 1 n ALA . ALA 85 A 85 +A 86 1 n GLU . GLU 86 A 86 +A 87 1 n LEU . LEU 87 A 87 +A 88 1 n LYS . LYS 88 A 88 +A 89 1 n PRO . PRO 89 A 89 +A 90 1 n LEU . LEU 90 A 90 +A 91 1 n ALA . ALA 91 A 91 +A 92 1 n GLN . GLN 92 A 92 +A 93 1 n SER . SER 93 A 93 +A 94 1 n HIS . HIS 94 A 94 +A 95 1 n ALA . ALA 95 A 95 +A 96 1 n THR . THR 96 A 96 +A 97 1 n LYS . LYS 97 A 97 +A 98 1 n HIS . HIS 98 A 98 +A 99 1 n LYS . LYS 99 A 99 +A 100 1 n ILE . ILE 100 A 100 +A 101 1 n PRO . PRO 101 A 101 +A 102 1 n ILE . ILE 102 A 102 +A 103 1 n LYS . LYS 103 A 103 +A 104 1 n TYR . TYR 104 A 104 +A 105 1 n LEU . LEU 105 A 105 +A 106 1 n GLU . GLU 106 A 106 +A 107 1 n PHE . PHE 107 A 107 +A 108 1 n ILE . ILE 108 A 108 +A 109 1 n SER . SER 109 A 109 +A 110 1 n ASP . ASP 110 A 110 +A 111 1 n ALA . ALA 111 A 111 +A 112 1 n ILE . ILE 112 A 112 +A 113 1 n ILE . ILE 113 A 113 +A 114 1 n HIS . HIS 114 A 114 +A 115 1 n VAL . VAL 115 A 115 +A 116 1 n LEU . LEU 116 A 116 +A 117 1 n HIS . HIS 117 A 117 +A 118 1 n SER . SER 118 A 118 +A 119 1 n LYS . LYS 119 A 119 +A 120 1 n HIS . HIS 120 A 120 +A 121 1 n PRO . PRO 121 A 121 +A 122 1 n GLY . GLY 122 A 122 +A 123 1 n ASP . ASP 123 A 123 +A 124 1 n PHE . PHE 124 A 124 +A 125 1 n GLY . GLY 125 A 125 +A 126 1 n ALA . ALA 126 A 126 +A 127 1 n ASP . ASP 127 A 127 +A 128 1 n ALA . ALA 128 A 128 +A 129 1 n GLN . GLN 129 A 129 +A 130 1 n GLY . GLY 130 A 130 +A 131 1 n ALA . ALA 131 A 131 +A 132 1 n MET . MET 132 A 132 +A 133 1 n THR . THR 133 A 133 +A 134 1 n LYS . LYS 134 A 134 +A 135 1 n ALA . ALA 135 A 135 +A 136 1 n LEU . LEU 136 A 136 +A 137 1 n GLU . GLU 137 A 137 +A 138 1 n LEU . LEU 138 A 138 +A 139 1 n PHE . PHE 139 A 139 +A 140 1 n ARG . ARG 140 A 140 +A 141 1 n ASN . ASN 141 A 141 +A 142 1 n ASP . ASP 142 A 142 +A 143 1 n ILE . ILE 143 A 143 +A 144 1 n ALA . ALA 144 A 144 +A 145 1 n ALA . ALA 145 A 145 +A 146 1 n LYS . LYS 146 A 146 +A 147 1 n TYR . TYR 147 A 147 +A 148 1 n LYS . LYS 148 A 148 +A 149 1 n GLU . GLU 149 A 149 +A 150 1 n LEU . LEU 150 A 150 +A 151 1 n GLY . GLY 151 A 151 +A 152 1 n PHE . PHE 152 A 152 +A 153 1 n GLN . GLN 153 A 153 +A 154 1 n GLY . GLY 154 A 154 +# +loop_ +_software.classification +_software.date +_software.description +_software.name +_software.pdbx_ordinal +_software.type +_software.version +other ? "Structure prediction" AlphaFold 1 package v2.0 +other ? "Secondary structure" dssp 2 library 4 +# +_struct_asym.entity_id 1 +_struct_asym.id A +# +loop_ +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_seq_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_seq_id +_struct_conf.conf_type_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_seq_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_comp_id +_struct_conf.end_label_seq_id +_struct_conf.id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.pdbx_end_PDB_ins_code +A ASP 5 A ASP 5 HELX_RH_AL_P A GLU 19 A GLU 19 HELX_RH_AL_P1 ? ? +A ALA 20 A ALA 20 TURN_TY1_P A ASP 21 A ASP 21 TURN_TY1_P1 ? ? +A ILE 22 A ILE 22 HELX_RH_AL_P A GLY 36 A GLY 36 HELX_RH_AL_P2 ? ? +A PRO 38 A PRO 38 HELX_RH_AL_P A LEU 41 A LEU 41 HELX_RH_AL_P3 ? ? +A GLU 42 A GLU 42 TURN_TY1_P A LYS 43 A LYS 43 TURN_TY1_P2 ? ? +A ASP 45 A ASP 45 TURN_TY1_P A HIS 49 A HIS 49 TURN_TY1_P3 ? ? +A THR 52 A THR 52 BEND A THR 52 A THR 52 BEND1 ? ? +A GLU 53 A GLU 53 HELX_RH_AL_P A ALA 58 A ALA 58 HELX_RH_AL_P4 ? ? +A GLU 60 A GLU 60 HELX_RH_AL_P A LEU 77 A LEU 77 HELX_RH_AL_P5 ? ? +A LYS 78 A LYS 78 TURN_TY1_P A GLY 81 A GLY 81 TURN_TY1_P4 ? ? +A GLU 84 A GLU 84 HELX_RH_AL_P A GLN 92 A GLN 92 HELX_RH_AL_P6 ? ? +A SER 93 A SER 93 HELX_RH_PI_P A LYS 97 A LYS 97 HELX_RH_PI_P1 ? ? +A HIS 98 A HIS 98 BEND A HIS 98 A HIS 98 BEND2 ? ? +A ILE 102 A ILE 102 HELX_RH_AL_P A LYS 119 A LYS 119 HELX_RH_AL_P7 ? ? +A PRO 121 A PRO 121 TURN_TY1_P A ASP 123 A ASP 123 TURN_TY1_P5 ? ? +A ALA 126 A ALA 126 HELX_RH_AL_P A GLU 149 A GLU 149 HELX_RH_AL_P8 ? ? +A LEU 150 A LEU 150 TURN_TY1_P A GLY 151 A GLY 151 TURN_TY1_P6 ? ? +# +loop_ +_struct_conf_type.criteria +_struct_conf_type.id +DSSP HELX_RH_AL_P +DSSP TURN_TY1_P +DSSP BEND +DSSP HELX_RH_PI_P +# +_struct_ref.db_code MYG_HORSE +_struct_ref.db_name UNP +_struct_ref.entity_id 1 +_struct_ref.id 1 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_align_end 154 +_struct_ref.pdbx_db_accession P68082 +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code +;MGLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKK +GHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQG +; +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.db_align_end 154 +_struct_ref_seq.pdbx_PDB_id_code AF-P68082-F1 +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 154 +_struct_ref_seq.pdbx_db_accession P68082 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.ref_id 1 +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.seq_align_end 154 +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +_atom_site.pdbx_sifts_xref_db_acc +_atom_site.pdbx_sifts_xref_db_name +_atom_site.pdbx_sifts_xref_db_num +_atom_site.pdbx_sifts_xref_db_res +ATOM 1 N N . MET A 1 1 ? -15.458 13.934 0.020 1.00 65.12 ? 1 MET A N 1 P68082 UNP 1 M +ATOM 2 C CA . MET A 1 1 ? -15.962 12.708 0.678 1.00 65.12 ? 1 MET A CA 1 P68082 UNP 1 M +ATOM 3 C C . MET A 1 1 ? -15.156 12.553 1.956 1.00 65.12 ? 1 MET A C 1 P68082 UNP 1 M +ATOM 4 C CB . MET A 1 1 ? -15.794 11.508 -0.269 1.00 65.12 ? 1 MET A CB 1 P68082 UNP 1 M +ATOM 5 O O . MET A 1 1 ? -13.949 12.704 1.873 1.00 65.12 ? 1 MET A O 1 P68082 UNP 1 M +ATOM 6 C CG . MET A 1 1 ? -16.804 10.381 -0.049 1.00 65.12 ? 1 MET A CG 1 P68082 UNP 1 M +ATOM 7 S SD . MET A 1 1 ? -16.707 9.183 -1.401 1.00 65.12 ? 1 MET A SD 1 P68082 UNP 1 M +ATOM 8 C CE . MET A 1 1 ? -18.191 8.183 -1.136 1.00 65.12 ? 1 MET A CE 1 P68082 UNP 1 M +ATOM 9 N N . GLY A 1 2 ? -15.781 12.393 3.120 1.00 85.25 ? 2 GLY A N 1 P68082 UNP 2 G +ATOM 10 C CA . GLY A 1 2 ? -15.069 12.265 4.398 1.00 85.25 ? 2 GLY A CA 1 P68082 UNP 2 G +ATOM 11 C C . GLY A 1 2 ? -15.393 10.930 5.054 1.00 85.25 ? 2 GLY A C 1 P68082 UNP 2 G +ATOM 12 O O . GLY A 1 2 ? -16.477 10.396 4.826 1.00 85.25 ? 2 GLY A O 1 P68082 UNP 2 G +ATOM 13 N N . LEU A 1 3 ? -14.455 10.398 5.833 1.00 97.31 ? 3 LEU A N 1 P68082 UNP 3 L +ATOM 14 C CA . LEU A 1 3 ? -14.686 9.227 6.674 1.00 97.31 ? 3 LEU A CA 1 P68082 UNP 3 L +ATOM 15 C C . LEU A 1 3 ? -15.202 9.686 8.040 1.00 97.31 ? 3 LEU A C 1 P68082 UNP 3 L +ATOM 16 C CB . LEU A 1 3 ? -13.398 8.405 6.837 1.00 97.31 ? 3 LEU A CB 1 P68082 UNP 3 L +ATOM 17 O O . LEU A 1 3 ? -14.792 10.731 8.547 1.00 97.31 ? 3 LEU A O 1 P68082 UNP 3 L +ATOM 18 C CG . LEU A 1 3 ? -12.972 7.564 5.626 1.00 97.31 ? 3 LEU A CG 1 P68082 UNP 3 L +ATOM 19 C CD1 . LEU A 1 3 ? -12.387 8.412 4.490 1.00 97.31 ? 3 LEU A CD1 1 P68082 UNP 3 L +ATOM 20 C CD2 . LEU A 1 3 ? -11.894 6.577 6.065 1.00 97.31 ? 3 LEU A CD2 1 P68082 UNP 3 L +ATOM 21 N N . SER A 1 4 ? -16.080 8.888 8.635 1.00 97.56 ? 4 SER A N 1 P68082 UNP 4 S +ATOM 22 C CA . SER A 1 4 ? -16.479 9.031 10.035 1.00 97.56 ? 4 SER A CA 1 P68082 UNP 4 S +ATOM 23 C C . SER A 1 4 ? -15.342 8.647 10.988 1.00 97.56 ? 4 SER A C 1 P68082 UNP 4 S +ATOM 24 C CB . SER A 1 4 ? -17.717 8.173 10.313 1.00 97.56 ? 4 SER A CB 1 P68082 UNP 4 S +ATOM 25 O O . SER A 1 4 ? -14.416 7.921 10.621 1.00 97.56 ? 4 SER A O 1 P68082 UNP 4 S +ATOM 26 O OG . SER A 1 4 ? -17.425 6.804 10.114 1.00 97.56 ? 4 SER A OG 1 P68082 UNP 4 S +ATOM 27 N N . ASP A 1 5 ? -15.437 9.070 12.250 1.00 97.12 ? 5 ASP A N 1 P68082 UNP 5 D +ATOM 28 C CA . ASP A 1 5 ? -14.466 8.680 13.281 1.00 97.12 ? 5 ASP A CA 1 P68082 UNP 5 D +ATOM 29 C C . ASP A 1 5 ? -14.400 7.160 13.485 1.00 97.12 ? 5 ASP A C 1 P68082 UNP 5 D +ATOM 30 C CB . ASP A 1 5 ? -14.814 9.360 14.612 1.00 97.12 ? 5 ASP A CB 1 P68082 UNP 5 D +ATOM 31 O O . ASP A 1 5 ? -13.319 6.616 13.709 1.00 97.12 ? 5 ASP A O 1 P68082 UNP 5 D +ATOM 32 C CG . ASP A 1 5 ? -14.482 10.852 14.626 1.00 97.12 ? 5 ASP A CG 1 P68082 UNP 5 D +ATOM 33 O OD1 . ASP A 1 5 ? -13.519 11.237 13.925 1.00 97.12 ? 5 ASP A OD1 1 P68082 UNP 5 D +ATOM 34 O OD2 . ASP A 1 5 ? -15.171 11.575 15.372 1.00 97.12 ? 5 ASP A OD2 1 P68082 UNP 5 D +ATOM 35 N N . GLY A 1 6 ? -15.537 6.466 13.356 1.00 97.88 ? 6 GLY A N 1 P68082 UNP 6 G +ATOM 36 C CA . GLY A 1 6 ? -15.599 5.006 13.423 1.00 97.88 ? 6 GLY A CA 1 P68082 UNP 6 G +ATOM 37 C C . GLY A 1 6 ? -14.831 4.341 12.281 1.00 97.88 ? 6 GLY A C 1 P68082 UNP 6 G +ATOM 38 O O . GLY A 1 6 ? -14.043 3.429 12.522 1.00 97.88 ? 6 GLY A O 1 P68082 UNP 6 G +ATOM 39 N N . GLU A 1 7 ? -14.986 4.836 11.051 1.00 98.44 ? 7 GLU A N 1 P68082 UNP 7 E +ATOM 40 C CA . GLU A 1 7 ? -14.221 4.348 9.896 1.00 98.44 ? 7 GLU A CA 1 P68082 UNP 7 E +ATOM 41 C C . GLU A 1 7 ? -12.724 4.632 10.059 1.00 98.44 ? 7 GLU A C 1 P68082 UNP 7 E +ATOM 42 C CB . GLU A 1 7 ? -14.751 4.990 8.608 1.00 98.44 ? 7 GLU A CB 1 P68082 UNP 7 E +ATOM 43 O O . GLU A 1 7 ? -11.906 3.738 9.841 1.00 98.44 ? 7 GLU A O 1 P68082 UNP 7 E +ATOM 44 C CG . GLU A 1 7 ? -16.121 4.433 8.198 1.00 98.44 ? 7 GLU A CG 1 P68082 UNP 7 E +ATOM 45 C CD . GLU A 1 7 ? -16.781 5.302 7.124 1.00 98.44 ? 7 GLU A CD 1 P68082 UNP 7 E +ATOM 46 O OE1 . GLU A 1 7 ? -17.217 4.757 6.082 1.00 98.44 ? 7 GLU A OE1 1 P68082 UNP 7 E +ATOM 47 O OE2 . GLU A 1 7 ? -16.892 6.528 7.358 1.00 98.44 ? 7 GLU A OE2 1 P68082 UNP 7 E +ATOM 48 N N . TRP A 1 8 ? -12.344 5.826 10.526 1.00 98.44 ? 8 TRP A N 1 P68082 UNP 8 W +ATOM 49 C CA . TRP A 1 8 ? -10.944 6.120 10.839 1.00 98.44 ? 8 TRP A CA 1 P68082 UNP 8 W +ATOM 50 C C . TRP A 1 8 ? -10.382 5.202 11.922 1.00 98.44 ? 8 TRP A C 1 P68082 UNP 8 W +ATOM 51 C CB . TRP A 1 8 ? -10.772 7.581 11.260 1.00 98.44 ? 8 TRP A CB 1 P68082 UNP 8 W +ATOM 52 O O . TRP A 1 8 ? -9.228 4.790 11.826 1.00 98.44 ? 8 TRP A O 1 P68082 UNP 8 W +ATOM 53 C CG . TRP A 1 8 ? -10.754 8.553 10.130 1.00 98.44 ? 8 TRP A CG 1 P68082 UNP 8 W +ATOM 54 C CD1 . TRP A 1 8 ? -11.566 9.624 9.999 1.00 98.44 ? 8 TRP A CD1 1 P68082 UNP 8 W +ATOM 55 C CD2 . TRP A 1 8 ? -9.882 8.559 8.958 1.00 98.44 ? 8 TRP A CD2 1 P68082 UNP 8 W +ATOM 56 C CE2 . TRP A 1 8 ? -10.246 9.668 8.138 1.00 98.44 ? 8 TRP A CE2 1 P68082 UNP 8 W +ATOM 57 C CE3 . TRP A 1 8 ? -8.817 7.746 8.505 1.00 98.44 ? 8 TRP A CE3 1 P68082 UNP 8 W +ATOM 58 N NE1 . TRP A 1 8 ? -11.237 10.311 8.850 1.00 98.44 ? 8 TRP A NE1 1 P68082 UNP 8 W +ATOM 59 C CH2 . TRP A 1 8 ? -8.576 9.093 6.480 1.00 98.44 ? 8 TRP A CH2 1 P68082 UNP 8 W +ATOM 60 C CZ2 . TRP A 1 8 ? -9.619 9.932 6.911 1.00 98.44 ? 8 TRP A CZ2 1 P68082 UNP 8 W +ATOM 61 C CZ3 . TRP A 1 8 ? -8.171 8.011 7.282 1.00 98.44 ? 8 TRP A CZ3 1 P68082 UNP 8 W +ATOM 62 N N . GLN A 1 9 ? -11.173 4.848 12.936 1.00 98.31 ? 9 GLN A N 1 P68082 UNP 9 Q +ATOM 63 C CA . GLN A 1 9 ? -10.732 3.908 13.961 1.00 98.31 ? 9 GLN A CA 1 P68082 UNP 9 Q +ATOM 64 C C . GLN A 1 9 ? -10.453 2.522 13.368 1.00 98.31 ? 9 GLN A C 1 P68082 UNP 9 Q +ATOM 65 C CB . GLN A 1 9 ? -11.759 3.848 15.100 1.00 98.31 ? 9 GLN A CB 1 P68082 UNP 9 Q +ATOM 66 O O . GLN A 1 9 ? -9.421 1.936 13.684 1.00 98.31 ? 9 GLN A O 1 P68082 UNP 9 Q +ATOM 67 C CG . GLN A 1 9 ? -11.215 3.082 16.316 1.00 98.31 ? 9 GLN A CG 1 P68082 UNP 9 Q +ATOM 68 C CD . GLN A 1 9 ? -9.982 3.750 16.922 1.00 98.31 ? 9 GLN A CD 1 P68082 UNP 9 Q +ATOM 69 N NE2 . GLN A 1 9 ? -8.913 3.032 17.177 1.00 98.31 ? 9 GLN A NE2 1 P68082 UNP 9 Q +ATOM 70 O OE1 . GLN A 1 9 ? -9.937 4.948 17.157 1.00 98.31 ? 9 GLN A OE1 1 P68082 UNP 9 Q +ATOM 71 N N . GLN A 1 10 ? -11.310 2.021 12.471 1.00 98.12 ? 10 GLN A N 1 P68082 UNP 10 Q +ATOM 72 C CA . GLN A 1 10 ? -11.074 0.752 11.769 1.00 98.12 ? 10 GLN A CA 1 P68082 UNP 10 Q +ATOM 73 C C . GLN A 1 10 ? -9.784 0.799 10.936 1.00 98.12 ? 10 GLN A C 1 P68082 UNP 10 Q +ATOM 74 C CB . GLN A 1 10 ? -12.269 0.409 10.863 1.00 98.12 ? 10 GLN A CB 1 P68082 UNP 10 Q +ATOM 75 O O . GLN A 1 10 ? -8.945 -0.097 11.036 1.00 98.12 ? 10 GLN A O 1 P68082 UNP 10 Q +ATOM 76 C CG . GLN A 1 10 ? -13.584 0.152 11.613 1.00 98.12 ? 10 GLN A CG 1 P68082 UNP 10 Q +ATOM 77 C CD . GLN A 1 10 ? -13.518 -1.040 12.558 1.00 98.12 ? 10 GLN A CD 1 P68082 UNP 10 Q +ATOM 78 N NE2 . GLN A 1 10 ? -14.166 -0.981 13.700 1.00 98.12 ? 10 GLN A NE2 1 P68082 UNP 10 Q +ATOM 79 O OE1 . GLN A 1 10 ? -12.878 -2.042 12.302 1.00 98.12 ? 10 GLN A OE1 1 P68082 UNP 10 Q +ATOM 80 N N . VAL A 1 11 ? -9.584 1.884 10.176 1.00 98.62 ? 11 VAL A N 1 P68082 UNP 11 V +ATOM 81 C CA . VAL A 1 11 ? -8.372 2.112 9.370 1.00 98.62 ? 11 VAL A CA 1 P68082 UNP 11 V +ATOM 82 C C . VAL A 1 11 ? -7.117 2.098 10.240 1.00 98.62 ? 11 VAL A C 1 P68082 UNP 11 V +ATOM 83 C CB . VAL A 1 11 ? -8.486 3.446 8.602 1.00 98.62 ? 11 VAL A CB 1 P68082 UNP 11 V +ATOM 84 O O . VAL A 1 11 ? -6.150 1.411 9.919 1.00 98.62 ? 11 VAL A O 1 P68082 UNP 11 V +ATOM 85 C CG1 . VAL A 1 11 ? -7.182 3.903 7.933 1.00 98.62 ? 11 VAL A CG1 1 P68082 UNP 11 V +ATOM 86 C CG2 . VAL A 1 11 ? -9.537 3.315 7.500 1.00 98.62 ? 11 VAL A CG2 1 P68082 UNP 11 V +ATOM 87 N N . LEU A 1 12 ? -7.120 2.834 11.352 1.00 98.50 ? 12 LEU A N 1 P68082 UNP 12 L +ATOM 88 C CA . LEU A 1 12 ? -5.946 2.951 12.216 1.00 98.50 ? 12 LEU A CA 1 P68082 UNP 12 L +ATOM 89 C C . LEU A 1 12 ? -5.686 1.685 13.042 1.00 98.50 ? 12 LEU A C 1 P68082 UNP 12 L +ATOM 90 C CB . LEU A 1 12 ? -6.082 4.198 13.101 1.00 98.50 ? 12 LEU A CB 1 P68082 UNP 12 L +ATOM 91 O O . LEU A 1 12 ? -4.525 1.381 13.313 1.00 98.50 ? 12 LEU A O 1 P68082 UNP 12 L +ATOM 92 C CG . LEU A 1 12 ? -6.077 5.531 12.325 1.00 98.50 ? 12 LEU A CG 1 P68082 UNP 12 L +ATOM 93 C CD1 . LEU A 1 12 ? -6.260 6.685 13.312 1.00 98.50 ? 12 LEU A CD1 1 P68082 UNP 12 L +ATOM 94 C CD2 . LEU A 1 12 ? -4.785 5.771 11.543 1.00 98.50 ? 12 LEU A CD2 1 P68082 UNP 12 L +ATOM 95 N N . ASN A 1 13 ? -6.724 0.920 13.390 1.00 98.00 ? 13 ASN A N 1 P68082 UNP 13 N +ATOM 96 C CA . ASN A 1 13 ? -6.576 -0.365 14.075 1.00 98.00 ? 13 ASN A CA 1 P68082 UNP 13 N +ATOM 97 C C . ASN A 1 13 ? -5.780 -1.362 13.224 1.00 98.00 ? 13 ASN A C 1 P68082 UNP 13 N +ATOM 98 C CB . ASN A 1 13 ? -7.960 -0.943 14.418 1.00 98.00 ? 13 ASN A CB 1 P68082 UNP 13 N +ATOM 99 O O . ASN A 1 13 ? -4.781 -1.906 13.698 1.00 98.00 ? 13 ASN A O 1 P68082 UNP 13 N +ATOM 100 C CG . ASN A 1 13 ? -8.634 -0.290 15.608 1.00 98.00 ? 13 ASN A CG 1 P68082 UNP 13 N +ATOM 101 N ND2 . ASN A 1 13 ? -9.876 -0.635 15.854 1.00 98.00 ? 13 ASN A ND2 1 P68082 UNP 13 N +ATOM 102 O OD1 . ASN A 1 13 ? -8.071 0.496 16.353 1.00 98.00 ? 13 ASN A OD1 1 P68082 UNP 13 N +ATOM 103 N N . VAL A 1 14 ? -6.179 -1.567 11.962 1.00 98.31 ? 14 VAL A N 1 P68082 UNP 14 V +ATOM 104 C CA . VAL A 1 14 ? -5.435 -2.463 11.064 1.00 98.31 ? 14 VAL A CA 1 P68082 UNP 14 V +ATOM 105 C C . VAL A 1 14 ? -4.064 -1.881 10.717 1.00 98.31 ? 14 VAL A C 1 P68082 UNP 14 V +ATOM 106 C CB . VAL A 1 14 ? -6.250 -2.841 9.812 1.00 98.31 ? 14 VAL A CB 1 P68082 UNP 14 V +ATOM 107 O O . VAL A 1 14 ? -3.079 -2.615 10.660 1.00 98.31 ? 14 VAL A O 1 P68082 UNP 14 V +ATOM 108 C CG1 . VAL A 1 14 ? -6.470 -1.675 8.841 1.00 98.31 ? 14 VAL A CG1 1 P68082 UNP 14 V +ATOM 109 C CG2 . VAL A 1 14 ? -5.563 -3.994 9.071 1.00 98.31 ? 14 VAL A CG2 1 P68082 UNP 14 V +ATOM 110 N N . TRP A 1 15 ? -3.951 -0.556 10.567 1.00 98.44 ? 15 TRP A N 1 P68082 UNP 15 W +ATOM 111 C CA . TRP A 1 15 ? -2.662 0.077 10.295 1.00 98.44 ? 15 TRP A CA 1 P68082 UNP 15 W +ATOM 112 C C . TRP A 1 15 ? -1.651 -0.128 11.431 1.00 98.44 ? 15 TRP A C 1 P68082 UNP 15 W +ATOM 113 C CB . TRP A 1 15 ? -2.847 1.561 9.983 1.00 98.44 ? 15 TRP A CB 1 P68082 UNP 15 W +ATOM 114 O O . TRP A 1 15 ? -0.471 -0.340 11.169 1.00 98.44 ? 15 TRP A O 1 P68082 UNP 15 W +ATOM 115 C CG . TRP A 1 15 ? -1.674 2.115 9.255 1.00 98.44 ? 15 TRP A CG 1 P68082 UNP 15 W +ATOM 116 C CD1 . TRP A 1 15 ? -0.618 2.755 9.804 1.00 98.44 ? 15 TRP A CD1 1 P68082 UNP 15 W +ATOM 117 C CD2 . TRP A 1 15 ? -1.360 1.938 7.844 1.00 98.44 ? 15 TRP A CD2 1 P68082 UNP 15 W +ATOM 118 C CE2 . TRP A 1 15 ? -0.087 2.522 7.599 1.00 98.44 ? 15 TRP A CE2 1 P68082 UNP 15 W +ATOM 119 C CE3 . TRP A 1 15 ? -2.008 1.306 6.759 1.00 98.44 ? 15 TRP A CE3 1 P68082 UNP 15 W +ATOM 120 N NE1 . TRP A 1 15 ? 0.331 2.987 8.831 1.00 98.44 ? 15 TRP A NE1 1 P68082 UNP 15 W +ATOM 121 C CH2 . TRP A 1 15 ? -0.184 1.903 5.259 1.00 98.44 ? 15 TRP A CH2 1 P68082 UNP 15 W +ATOM 122 C CZ2 . TRP A 1 15 ? 0.496 2.504 6.329 1.00 98.44 ? 15 TRP A CZ2 1 P68082 UNP 15 W +ATOM 123 C CZ3 . TRP A 1 15 ? -1.431 1.295 5.476 1.00 98.44 ? 15 TRP A CZ3 1 P68082 UNP 15 W +ATOM 124 N N . GLY A 1 16 ? -2.098 -0.175 12.689 1.00 98.19 ? 16 GLY A N 1 P68082 UNP 16 G +ATOM 125 C CA . GLY A 1 16 ? -1.237 -0.540 13.818 1.00 98.19 ? 16 GLY A CA 1 P68082 UNP 16 G +ATOM 126 C C . GLY A 1 16 ? -0.600 -1.932 13.676 1.00 98.19 ? 16 GLY A C 1 P68082 UNP 16 G +ATOM 127 O O . GLY A 1 16 ? 0.531 -2.137 14.112 1.00 98.19 ? 16 GLY A O 1 P68082 UNP 16 G +ATOM 128 N N . LYS A 1 17 ? -1.278 -2.880 13.009 1.00 97.88 ? 17 LYS A N 1 P68082 UNP 17 K +ATOM 129 C CA . LYS A 1 17 ? -0.723 -4.210 12.686 1.00 97.88 ? 17 LYS A CA 1 P68082 UNP 17 K +ATOM 130 C C . LYS A 1 17 ? 0.319 -4.142 11.572 1.00 97.88 ? 17 LYS A C 1 P68082 UNP 17 K +ATOM 131 C CB . LYS A 1 17 ? -1.832 -5.187 12.261 1.00 97.88 ? 17 LYS A CB 1 P68082 UNP 17 K +ATOM 132 O O . LYS A 1 17 ? 1.307 -4.871 11.616 1.00 97.88 ? 17 LYS A O 1 P68082 UNP 17 K +ATOM 133 C CG . LYS A 1 17 ? -3.041 -5.276 13.196 1.00 97.88 ? 17 LYS A CG 1 P68082 UNP 17 K +ATOM 134 C CD . LYS A 1 17 ? -2.692 -5.868 14.565 1.00 97.88 ? 17 LYS A CD 1 P68082 UNP 17 K +ATOM 135 C CE . LYS A 1 17 ? -4.014 -5.999 15.322 1.00 97.88 ? 17 LYS A CE 1 P68082 UNP 17 K +ATOM 136 N NZ . LYS A 1 17 ? -3.932 -6.936 16.459 1.00 97.88 ? 17 LYS A NZ 1 P68082 UNP 17 K +ATOM 137 N N . VAL A 1 18 ? 0.119 -3.254 10.596 1.00 98.44 ? 18 VAL A N 1 P68082 UNP 18 V +ATOM 138 C CA . VAL A 1 18 ? 1.104 -2.976 9.537 1.00 98.44 ? 18 VAL A CA 1 P68082 UNP 18 V +ATOM 139 C C . VAL A 1 18 ? 2.389 -2.431 10.144 1.00 98.44 ? 18 VAL A C 1 P68082 UNP 18 V +ATOM 140 C CB . VAL A 1 18 ? 0.562 -1.978 8.496 1.00 98.44 ? 18 VAL A CB 1 P68082 UNP 18 V +ATOM 141 O O . VAL A 1 18 ? 3.470 -2.894 9.801 1.00 98.44 ? 18 VAL A O 1 P68082 UNP 18 V +ATOM 142 C CG1 . VAL A 1 18 ? 1.570 -1.671 7.383 1.00 98.44 ? 18 VAL A CG1 1 P68082 UNP 18 V +ATOM 143 C CG2 . VAL A 1 18 ? -0.701 -2.518 7.833 1.00 98.44 ? 18 VAL A CG2 1 P68082 UNP 18 V +ATOM 144 N N . GLU A 1 19 ? 2.284 -1.482 11.076 1.00 98.00 ? 19 GLU A N 1 P68082 UNP 19 E +ATOM 145 C CA . GLU A 1 19 ? 3.450 -0.839 11.692 1.00 98.00 ? 19 GLU A CA 1 P68082 UNP 19 E +ATOM 146 C C . GLU A 1 19 ? 4.305 -1.793 12.536 1.00 98.00 ? 19 GLU A C 1 P68082 UNP 19 E +ATOM 147 C CB . GLU A 1 19 ? 3.014 0.386 12.512 1.00 98.00 ? 19 GLU A CB 1 P68082 UNP 19 E +ATOM 148 O O . GLU A 1 19 ? 5.509 -1.567 12.656 1.00 98.00 ? 19 GLU A O 1 P68082 UNP 19 E +ATOM 149 C CG . GLU A 1 19 ? 2.502 1.492 11.580 1.00 98.00 ? 19 GLU A CG 1 P68082 UNP 19 E +ATOM 150 C CD . GLU A 1 19 ? 2.271 2.832 12.281 1.00 98.00 ? 19 GLU A CD 1 P68082 UNP 19 E +ATOM 151 O OE1 . GLU A 1 19 ? 2.568 3.877 11.653 1.00 98.00 ? 19 GLU A OE1 1 P68082 UNP 19 E +ATOM 152 O OE2 . GLU A 1 19 ? 1.745 2.905 13.417 1.00 98.00 ? 19 GLU A OE2 1 P68082 UNP 19 E +ATOM 153 N N . ALA A 1 20 ? 3.730 -2.886 13.051 1.00 97.81 ? 20 ALA A N 1 P68082 UNP 20 A +ATOM 154 C CA . ALA A 1 20 ? 4.477 -3.922 13.767 1.00 97.81 ? 20 ALA A CA 1 P68082 UNP 20 A +ATOM 155 C C . ALA A 1 20 ? 5.496 -4.666 12.876 1.00 97.81 ? 20 ALA A C 1 P68082 UNP 20 A +ATOM 156 C CB . ALA A 1 20 ? 3.473 -4.892 14.399 1.00 97.81 ? 20 ALA A CB 1 P68082 UNP 20 A +ATOM 157 O O . ALA A 1 20 ? 6.499 -5.162 13.384 1.00 97.81 ? 20 ALA A O 1 P68082 UNP 20 A +ATOM 158 N N . ASP A 1 21 ? 5.265 -4.718 11.559 1.00 97.81 ? 21 ASP A N 1 P68082 UNP 21 D +ATOM 159 C CA . ASP A 1 21 ? 6.209 -5.237 10.560 1.00 97.81 ? 21 ASP A CA 1 P68082 UNP 21 D +ATOM 160 C C . ASP A 1 21 ? 6.100 -4.434 9.255 1.00 97.81 ? 21 ASP A C 1 P68082 UNP 21 D +ATOM 161 C CB . ASP A 1 21 ? 6.012 -6.745 10.335 1.00 97.81 ? 21 ASP A CB 1 P68082 UNP 21 D +ATOM 162 O O . ASP A 1 21 ? 5.690 -4.925 8.198 1.00 97.81 ? 21 ASP A O 1 P68082 UNP 21 D +ATOM 163 C CG . ASP A 1 21 ? 6.950 -7.293 9.246 1.00 97.81 ? 21 ASP A CG 1 P68082 UNP 21 D +ATOM 164 O OD1 . ASP A 1 21 ? 8.024 -6.682 9.006 1.00 97.81 ? 21 ASP A OD1 1 P68082 UNP 21 D +ATOM 165 O OD2 . ASP A 1 21 ? 6.551 -8.289 8.600 1.00 97.81 ? 21 ASP A OD2 1 P68082 UNP 21 D +ATOM 166 N N . ILE A 1 22 ? 6.435 -3.146 9.327 1.00 98.38 ? 22 ILE A N 1 P68082 UNP 22 I +ATOM 167 C CA . ILE A 1 22 ? 6.268 -2.242 8.183 1.00 98.38 ? 22 ILE A CA 1 P68082 UNP 22 I +ATOM 168 C C . ILE A 1 22 ? 7.128 -2.653 6.979 1.00 98.38 ? 22 ILE A C 1 P68082 UNP 22 I +ATOM 169 C CB . ILE A 1 22 ? 6.532 -0.793 8.629 1.00 98.38 ? 22 ILE A CB 1 P68082 UNP 22 I +ATOM 170 O O . ILE A 1 22 ? 6.738 -2.439 5.832 1.00 98.38 ? 22 ILE A O 1 P68082 UNP 22 I +ATOM 171 C CG1 . ILE A 1 22 ? 6.005 0.189 7.564 1.00 98.38 ? 22 ILE A CG1 1 P68082 UNP 22 I +ATOM 172 C CG2 . ILE A 1 22 ? 8.017 -0.550 8.966 1.00 98.38 ? 22 ILE A CG2 1 P68082 UNP 22 I +ATOM 173 C CD1 . ILE A 1 22 ? 5.851 1.611 8.108 1.00 98.38 ? 22 ILE A CD1 1 P68082 UNP 22 I +ATOM 174 N N . ALA A 1 23 ? 8.281 -3.277 7.235 1.00 98.19 ? 23 ALA A N 1 P68082 UNP 23 A +ATOM 175 C CA . ALA A 1 23 ? 9.198 -3.733 6.202 1.00 98.19 ? 23 ALA A CA 1 P68082 UNP 23 A +ATOM 176 C C . ALA A 1 23 ? 8.634 -4.938 5.441 1.00 98.19 ? 23 ALA A C 1 P68082 UNP 23 A +ATOM 177 C CB . ALA A 1 23 ? 10.553 -4.032 6.853 1.00 98.19 ? 23 ALA A CB 1 P68082 UNP 23 A +ATOM 178 O O . ALA A 1 23 ? 8.623 -4.920 4.209 1.00 98.19 ? 23 ALA A O 1 P68082 UNP 23 A +ATOM 179 N N . GLY A 1 24 ? 8.120 -5.949 6.152 1.00 97.81 ? 24 GLY A N 1 P68082 UNP 24 G +ATOM 180 C CA . GLY A 1 24 ? 7.496 -7.112 5.525 1.00 97.81 ? 24 GLY A CA 1 P68082 UNP 24 G +ATOM 181 C C . GLY A 1 24 ? 6.229 -6.748 4.752 1.00 97.81 ? 24 GLY A C 1 P68082 UNP 24 G +ATOM 182 O O . GLY A 1 24 ? 6.040 -7.216 3.631 1.00 97.81 ? 24 GLY A O 1 P68082 UNP 24 G +ATOM 183 N N . HIS A 1 25 ? 5.390 -5.853 5.285 1.00 98.69 ? 25 HIS A N 1 P68082 UNP 25 H +ATOM 184 C CA . HIS A 1 25 ? 4.225 -5.349 4.546 1.00 98.69 ? 25 HIS A CA 1 P68082 UNP 25 H +ATOM 185 C C . HIS A 1 25 ? 4.629 -4.538 3.317 1.00 98.69 ? 25 HIS A C 1 P68082 UNP 25 H +ATOM 186 C CB . HIS A 1 25 ? 3.340 -4.492 5.454 1.00 98.69 ? 25 HIS A CB 1 P68082 UNP 25 H +ATOM 187 O O . HIS A 1 25 ? 4.072 -4.740 2.241 1.00 98.69 ? 25 HIS A O 1 P68082 UNP 25 H +ATOM 188 C CG . HIS A 1 25 ? 2.607 -5.314 6.468 1.00 98.69 ? 25 HIS A CG 1 P68082 UNP 25 H +ATOM 189 C CD2 . HIS A 1 25 ? 1.358 -5.846 6.334 1.00 98.69 ? 25 HIS A CD2 1 P68082 UNP 25 H +ATOM 190 N ND1 . HIS A 1 25 ? 3.096 -5.712 7.686 1.00 98.69 ? 25 HIS A ND1 1 P68082 UNP 25 H +ATOM 191 C CE1 . HIS A 1 25 ? 2.176 -6.476 8.282 1.00 98.69 ? 25 HIS A CE1 1 P68082 UNP 25 H +ATOM 192 N NE2 . HIS A 1 25 ? 1.104 -6.596 7.483 1.00 98.69 ? 25 HIS A NE2 1 P68082 UNP 25 H +ATOM 193 N N . GLY A 1 26 ? 5.602 -3.636 3.461 1.00 98.50 ? 26 GLY A N 1 P68082 UNP 26 G +ATOM 194 C CA . GLY A 1 26 ? 6.045 -2.767 2.376 1.00 98.50 ? 26 GLY A CA 1 P68082 UNP 26 G +ATOM 195 C C . GLY A 1 26 ? 6.618 -3.555 1.206 1.00 98.50 ? 26 GLY A C 1 P68082 UNP 26 G +ATOM 196 O O . GLY A 1 26 ? 6.307 -3.256 0.055 1.00 98.50 ? 26 GLY A O 1 P68082 UNP 26 G +ATOM 197 N N . GLN A 1 27 ? 7.414 -4.586 1.494 1.00 98.38 ? 27 GLN A N 1 P68082 UNP 27 Q +ATOM 198 C CA . GLN A 1 27 ? 7.947 -5.468 0.461 1.00 98.38 ? 27 GLN A CA 1 P68082 UNP 27 Q +ATOM 199 C C . GLN A 1 27 ? 6.831 -6.246 -0.248 1.00 98.38 ? 27 GLN A C 1 P68082 UNP 27 Q +ATOM 200 C CB . GLN A 1 27 ? 8.981 -6.407 1.090 1.00 98.38 ? 27 GLN A CB 1 P68082 UNP 27 Q +ATOM 201 O O . GLN A 1 27 ? 6.790 -6.253 -1.476 1.00 98.38 ? 27 GLN A O 1 P68082 UNP 27 Q +ATOM 202 C CG . GLN A 1 27 ? 9.784 -7.139 0.009 1.00 98.38 ? 27 GLN A CG 1 P68082 UNP 27 Q +ATOM 203 C CD . GLN A 1 27 ? 10.866 -8.041 0.586 1.00 98.38 ? 27 GLN A CD 1 P68082 UNP 27 Q +ATOM 204 N NE2 . GLN A 1 27 ? 11.922 -8.283 -0.156 1.00 98.38 ? 27 GLN A NE2 1 P68082 UNP 27 Q +ATOM 205 O OE1 . GLN A 1 27 ? 10.795 -8.528 1.702 1.00 98.38 ? 27 GLN A OE1 1 P68082 UNP 27 Q +ATOM 206 N N . GLU A 1 28 ? 5.906 -6.847 0.505 1.00 98.38 ? 28 GLU A N 1 P68082 UNP 28 E +ATOM 207 C CA . GLU A 1 28 ? 4.808 -7.640 -0.060 1.00 98.38 ? 28 GLU A CA 1 P68082 UNP 28 E +ATOM 208 C C . GLU A 1 28 ? 3.871 -6.788 -0.930 1.00 98.38 ? 28 GLU A C 1 P68082 UNP 28 E +ATOM 209 C CB . GLU A 1 28 ? 4.029 -8.305 1.086 1.00 98.38 ? 28 GLU A CB 1 P68082 UNP 28 E +ATOM 210 O O . GLU A 1 28 ? 3.479 -7.208 -2.016 1.00 98.38 ? 28 GLU A O 1 P68082 UNP 28 E +ATOM 211 C CG . GLU A 1 28 ? 3.144 -9.472 0.618 1.00 98.38 ? 28 GLU A CG 1 P68082 UNP 28 E +ATOM 212 C CD . GLU A 1 28 ? 3.950 -10.695 0.145 1.00 98.38 ? 28 GLU A CD 1 P68082 UNP 28 E +ATOM 213 O OE1 . GLU A 1 28 ? 3.485 -11.377 -0.791 1.00 98.38 ? 28 GLU A OE1 1 P68082 UNP 28 E +ATOM 214 O OE2 . GLU A 1 28 ? 5.011 -10.976 0.750 1.00 98.38 ? 28 GLU A OE2 1 P68082 UNP 28 E +ATOM 215 N N . VAL A 1 29 ? 3.560 -5.557 -0.505 1.00 98.75 ? 29 VAL A N 1 P68082 UNP 29 V +ATOM 216 C CA . VAL A 1 29 ? 2.734 -4.619 -1.284 1.00 98.75 ? 29 VAL A CA 1 P68082 UNP 29 V +ATOM 217 C C . VAL A 1 29 ? 3.392 -4.283 -2.620 1.00 98.75 ? 29 VAL A C 1 P68082 UNP 29 V +ATOM 218 C CB . VAL A 1 29 ? 2.438 -3.340 -0.473 1.00 98.75 ? 29 VAL A CB 1 P68082 UNP 29 V +ATOM 219 O O . VAL A 1 29 ? 2.719 -4.309 -3.650 1.00 98.75 ? 29 VAL A O 1 P68082 UNP 29 V +ATOM 220 C CG1 . VAL A 1 29 ? 1.858 -2.201 -1.324 1.00 98.75 ? 29 VAL A CG1 1 P68082 UNP 29 V +ATOM 221 C CG2 . VAL A 1 29 ? 1.417 -3.639 0.631 1.00 98.75 ? 29 VAL A CG2 1 P68082 UNP 29 V +ATOM 222 N N . LEU A 1 30 ? 4.697 -3.993 -2.635 1.00 98.62 ? 30 LEU A N 1 P68082 UNP 30 L +ATOM 223 C CA . LEU A 1 30 ? 5.401 -3.675 -3.880 1.00 98.62 ? 30 LEU A CA 1 P68082 UNP 30 L +ATOM 224 C C . LEU A 1 30 ? 5.544 -4.896 -4.792 1.00 98.62 ? 30 LEU A C 1 P68082 UNP 30 L +ATOM 225 C CB . LEU A 1 30 ? 6.774 -3.057 -3.580 1.00 98.62 ? 30 LEU A CB 1 P68082 UNP 30 L +ATOM 226 O O . LEU A 1 30 ? 5.349 -4.775 -5.998 1.00 98.62 ? 30 LEU A O 1 P68082 UNP 30 L +ATOM 227 C CG . LEU A 1 30 ? 6.727 -1.655 -2.951 1.00 98.62 ? 30 LEU A CG 1 P68082 UNP 30 L +ATOM 228 C CD1 . LEU A 1 30 ? 8.157 -1.162 -2.729 1.00 98.62 ? 30 LEU A CD1 1 P68082 UNP 30 L +ATOM 229 C CD2 . LEU A 1 30 ? 6.012 -0.627 -3.834 1.00 98.62 ? 30 LEU A CD2 1 P68082 UNP 30 L +ATOM 230 N N . ILE A 1 31 ? 5.814 -6.077 -4.233 1.00 98.50 ? 31 ILE A N 1 P68082 UNP 31 I +ATOM 231 C CA . ILE A 1 31 ? 5.815 -7.332 -4.995 1.00 98.50 ? 31 ILE A CA 1 P68082 UNP 31 I +ATOM 232 C C . ILE A 1 31 ? 4.446 -7.562 -5.637 1.00 98.50 ? 31 ILE A C 1 P68082 UNP 31 I +ATOM 233 C CB . ILE A 1 31 ? 6.202 -8.509 -4.077 1.00 98.50 ? 31 ILE A CB 1 P68082 UNP 31 I +ATOM 234 O O . ILE A 1 31 ? 4.362 -7.842 -6.834 1.00 98.50 ? 31 ILE A O 1 P68082 UNP 31 I +ATOM 235 C CG1 . ILE A 1 31 ? 7.707 -8.435 -3.762 1.00 98.50 ? 31 ILE A CG1 1 P68082 UNP 31 I +ATOM 236 C CG2 . ILE A 1 31 ? 5.877 -9.857 -4.746 1.00 98.50 ? 31 ILE A CG2 1 P68082 UNP 31 I +ATOM 237 C CD1 . ILE A 1 31 ? 8.128 -9.341 -2.605 1.00 98.50 ? 31 ILE A CD1 1 P68082 UNP 31 I +ATOM 238 N N . ARG A 1 32 ? 3.364 -7.408 -4.867 1.00 98.25 ? 32 ARG A N 1 P68082 UNP 32 R +ATOM 239 C CA . ARG A 1 32 ? 1.997 -7.579 -5.366 1.00 98.25 ? 32 ARG A CA 1 P68082 UNP 32 R +ATOM 240 C C . ARG A 1 32 ? 1.671 -6.578 -6.472 1.00 98.25 ? 32 ARG A C 1 P68082 UNP 32 R +ATOM 241 C CB . ARG A 1 32 ? 1.011 -7.477 -4.189 1.00 98.25 ? 32 ARG A CB 1 P68082 UNP 32 R +ATOM 242 O O . ARG A 1 32 ? 1.068 -6.960 -7.471 1.00 98.25 ? 32 ARG A O 1 P68082 UNP 32 R +ATOM 243 C CG . ARG A 1 32 ? -0.456 -7.679 -4.599 1.00 98.25 ? 32 ARG A CG 1 P68082 UNP 32 R +ATOM 244 C CD . ARG A 1 32 ? -0.681 -9.075 -5.190 1.00 98.25 ? 32 ARG A CD 1 P68082 UNP 32 R +ATOM 245 N NE . ARG A 1 32 ? -2.064 -9.255 -5.653 1.00 98.25 ? 32 ARG A NE 1 P68082 UNP 32 R +ATOM 246 N NH1 . ARG A 1 32 ? -1.979 -11.541 -5.837 1.00 98.25 ? 32 ARG A NH1 1 P68082 UNP 32 R +ATOM 247 N NH2 . ARG A 1 32 ? -3.787 -10.439 -6.548 1.00 98.25 ? 32 ARG A NH2 1 P68082 UNP 32 R +ATOM 248 C CZ . ARG A 1 32 ? -2.605 -10.408 -5.999 1.00 98.25 ? 32 ARG A CZ 1 P68082 UNP 32 R +ATOM 249 N N . LEU A 1 33 ? 2.097 -5.326 -6.313 1.00 98.50 ? 33 LEU A N 1 P68082 UNP 33 L +ATOM 250 C CA . LEU A 1 33 ? 1.956 -4.289 -7.331 1.00 98.50 ? 33 LEU A CA 1 P68082 UNP 33 L +ATOM 251 C C . LEU A 1 33 ? 2.679 -4.679 -8.627 1.00 98.50 ? 33 LEU A C 1 P68082 UNP 33 L +ATOM 252 C CB . LEU A 1 33 ? 2.481 -2.963 -6.755 1.00 98.50 ? 33 LEU A CB 1 P68082 UNP 33 L +ATOM 253 O O . LEU A 1 33 ? 2.071 -4.656 -9.691 1.00 98.50 ? 33 LEU A O 1 P68082 UNP 33 L +ATOM 254 C CG . LEU A 1 33 ? 2.476 -1.799 -7.759 1.00 98.50 ? 33 LEU A CG 1 P68082 UNP 33 L +ATOM 255 C CD1 . LEU A 1 33 ? 1.055 -1.459 -8.208 1.00 98.50 ? 33 LEU A CD1 1 P68082 UNP 33 L +ATOM 256 C CD2 . LEU A 1 33 ? 3.115 -0.566 -7.122 1.00 98.50 ? 33 LEU A CD2 1 P68082 UNP 33 L +ATOM 257 N N . PHE A 1 34 ? 3.950 -5.070 -8.547 1.00 98.12 ? 34 PHE A N 1 P68082 UNP 34 F +ATOM 258 C CA . PHE A 1 34 ? 4.762 -5.365 -9.731 1.00 98.12 ? 34 PHE A CA 1 P68082 UNP 34 F +ATOM 259 C C . PHE A 1 34 ? 4.361 -6.658 -10.437 1.00 98.12 ? 34 PHE A C 1 P68082 UNP 34 F +ATOM 260 C CB . PHE A 1 34 ? 6.238 -5.412 -9.320 1.00 98.12 ? 34 PHE A CB 1 P68082 UNP 34 F +ATOM 261 O O . PHE A 1 34 ? 4.461 -6.745 -11.656 1.00 98.12 ? 34 PHE A O 1 P68082 UNP 34 F +ATOM 262 C CG . PHE A 1 34 ? 6.806 -4.132 -8.732 1.00 98.12 ? 34 PHE A CG 1 P68082 UNP 34 F +ATOM 263 C CD1 . PHE A 1 34 ? 6.263 -2.869 -9.048 1.00 98.12 ? 34 PHE A CD1 1 P68082 UNP 34 F +ATOM 264 C CD2 . PHE A 1 34 ? 7.935 -4.202 -7.899 1.00 98.12 ? 34 PHE A CD2 1 P68082 UNP 34 F +ATOM 265 C CE1 . PHE A 1 34 ? 6.829 -1.695 -8.530 1.00 98.12 ? 34 PHE A CE1 1 P68082 UNP 34 F +ATOM 266 C CE2 . PHE A 1 34 ? 8.530 -3.022 -7.424 1.00 98.12 ? 34 PHE A CE2 1 P68082 UNP 34 F +ATOM 267 C CZ . PHE A 1 34 ? 7.970 -1.768 -7.719 1.00 98.12 ? 34 PHE A CZ 1 P68082 UNP 34 F +ATOM 268 N N . THR A 1 35 ? 3.887 -7.656 -9.694 1.00 96.81 ? 35 THR A N 1 P68082 UNP 35 T +ATOM 269 C CA . THR A 1 35 ? 3.392 -8.913 -10.276 1.00 96.81 ? 35 THR A CA 1 P68082 UNP 35 T +ATOM 270 C C . THR A 1 35 ? 1.995 -8.762 -10.878 1.00 96.81 ? 35 THR A C 1 P68082 UNP 35 T +ATOM 271 C CB . THR A 1 35 ? 3.400 -10.053 -9.250 1.00 96.81 ? 35 THR A CB 1 P68082 UNP 35 T +ATOM 272 O O . THR A 1 35 ? 1.722 -9.352 -11.920 1.00 96.81 ? 35 THR A O 1 P68082 UNP 35 T +ATOM 273 C CG2 . THR A 1 35 ? 4.822 -10.471 -8.870 1.00 96.81 ? 35 THR A CG2 1 P68082 UNP 35 T +ATOM 274 O OG1 . THR A 1 35 ? 2.739 -9.670 -8.067 1.00 96.81 ? 35 THR A OG1 1 P68082 UNP 35 T +ATOM 275 N N . GLY A 1 36 ? 1.118 -7.962 -10.260 1.00 97.06 ? 36 GLY A N 1 P68082 UNP 36 G +ATOM 276 C CA . GLY A 1 36 ? -0.224 -7.684 -10.781 1.00 97.06 ? 36 GLY A CA 1 P68082 UNP 36 G +ATOM 277 C C . GLY A 1 36 ? -0.243 -6.677 -11.934 1.00 97.06 ? 36 GLY A C 1 P68082 UNP 36 G +ATOM 278 O O . GLY A 1 36 ? -1.067 -6.801 -12.835 1.00 97.06 ? 36 GLY A O 1 P68082 UNP 36 G +ATOM 279 N N . HIS A 1 37 ? 0.677 -5.710 -11.910 1.00 97.62 ? 37 HIS A N 1 P68082 UNP 37 H +ATOM 280 C CA . HIS A 1 37 ? 0.769 -4.600 -12.861 1.00 97.62 ? 37 HIS A CA 1 P68082 UNP 37 H +ATOM 281 C C . HIS A 1 37 ? 2.234 -4.331 -13.252 1.00 97.62 ? 37 HIS A C 1 P68082 UNP 37 H +ATOM 282 C CB . HIS A 1 37 ? 0.113 -3.363 -12.229 1.00 97.62 ? 37 HIS A CB 1 P68082 UNP 37 H +ATOM 283 O O . HIS A 1 37 ? 2.830 -3.350 -12.786 1.00 97.62 ? 37 HIS A O 1 P68082 UNP 37 H +ATOM 284 C CG . HIS A 1 37 ? -1.340 -3.568 -11.927 1.00 97.62 ? 37 HIS A CG 1 P68082 UNP 37 H +ATOM 285 C CD2 . HIS A 1 37 ? -1.897 -3.901 -10.724 1.00 97.62 ? 37 HIS A CD2 1 P68082 UNP 37 H +ATOM 286 N ND1 . HIS A 1 37 ? -2.346 -3.522 -12.854 1.00 97.62 ? 37 HIS A ND1 1 P68082 UNP 37 H +ATOM 287 C CE1 . HIS A 1 37 ? -3.492 -3.828 -12.225 1.00 97.62 ? 37 HIS A CE1 1 P68082 UNP 37 H +ATOM 288 N NE2 . HIS A 1 37 ? -3.273 -4.059 -10.918 1.00 97.62 ? 37 HIS A NE2 1 P68082 UNP 37 H +ATOM 289 N N . PRO A 1 38 ? 2.860 -5.184 -14.086 1.00 96.62 ? 38 PRO A N 1 P68082 UNP 38 P +ATOM 290 C CA . PRO A 1 38 ? 4.275 -5.060 -14.453 1.00 96.62 ? 38 PRO A CA 1 P68082 UNP 38 P +ATOM 291 C C . PRO A 1 38 ? 4.662 -3.702 -15.057 1.00 96.62 ? 38 PRO A C 1 P68082 UNP 38 P +ATOM 292 C CB . PRO A 1 38 ? 4.532 -6.200 -15.443 1.00 96.62 ? 38 PRO A CB 1 P68082 UNP 38 P +ATOM 293 O O . PRO A 1 38 ? 5.787 -3.242 -14.881 1.00 96.62 ? 38 PRO A O 1 P68082 UNP 38 P +ATOM 294 C CG . PRO A 1 38 ? 3.483 -7.247 -15.070 1.00 96.62 ? 38 PRO A CG 1 P68082 UNP 38 P +ATOM 295 C CD . PRO A 1 38 ? 2.288 -6.393 -14.664 1.00 96.62 ? 38 PRO A CD 1 P68082 UNP 38 P +ATOM 296 N N . GLU A 1 39 ? 3.728 -2.999 -15.698 1.00 96.88 ? 39 GLU A N 1 P68082 UNP 39 E +ATOM 297 C CA . GLU A 1 39 ? 3.910 -1.642 -16.225 1.00 96.88 ? 39 GLU A CA 1 P68082 UNP 39 E +ATOM 298 C C . GLU A 1 39 ? 4.256 -0.593 -15.152 1.00 96.88 ? 39 GLU A C 1 P68082 UNP 39 E +ATOM 299 C CB . GLU A 1 39 ? 2.650 -1.212 -17.003 1.00 96.88 ? 39 GLU A CB 1 P68082 UNP 39 E +ATOM 300 O O . GLU A 1 39 ? 4.743 0.500 -15.465 1.00 96.88 ? 39 GLU A O 1 P68082 UNP 39 E +ATOM 301 C CG . GLU A 1 39 ? 1.373 -0.944 -16.170 1.00 96.88 ? 39 GLU A CG 1 P68082 UNP 39 E +ATOM 302 C CD . GLU A 1 39 ? 0.523 -2.178 -15.821 1.00 96.88 ? 39 GLU A CD 1 P68082 UNP 39 E +ATOM 303 O OE1 . GLU A 1 39 ? -0.646 -1.972 -15.423 1.00 96.88 ? 39 GLU A OE1 1 P68082 UNP 39 E +ATOM 304 O OE2 . GLU A 1 39 ? 1.036 -3.315 -15.921 1.00 96.88 ? 39 GLU A OE2 1 P68082 UNP 39 E +ATOM 305 N N . THR A 1 40 ? 3.997 -0.900 -13.880 1.00 97.75 ? 40 THR A N 1 P68082 UNP 40 T +ATOM 306 C CA . THR A 1 40 ? 4.365 -0.042 -12.749 1.00 97.75 ? 40 THR A CA 1 P68082 UNP 40 T +ATOM 307 C C . THR A 1 40 ? 5.839 -0.190 -12.384 1.00 97.75 ? 40 THR A C 1 P68082 UNP 40 T +ATOM 308 C CB . THR A 1 40 ? 3.489 -0.304 -11.519 1.00 97.75 ? 40 THR A CB 1 P68082 UNP 40 T +ATOM 309 O O . THR A 1 40 ? 6.465 0.798 -12.001 1.00 97.75 ? 40 THR A O 1 P68082 UNP 40 T +ATOM 310 C CG2 . THR A 1 40 ? 1.997 -0.147 -11.799 1.00 97.75 ? 40 THR A CG2 1 P68082 UNP 40 T +ATOM 311 O OG1 . THR A 1 40 ? 3.706 -1.595 -11.021 1.00 97.75 ? 40 THR A OG1 1 P68082 UNP 40 T +ATOM 312 N N . LEU A 1 41 ? 6.425 -1.377 -12.575 1.00 97.38 ? 41 LEU A N 1 P68082 UNP 41 L +ATOM 313 C CA . LEU A 1 41 ? 7.834 -1.652 -12.294 1.00 97.38 ? 41 LEU A CA 1 P68082 UNP 41 L +ATOM 314 C C . LEU A 1 41 ? 8.766 -0.825 -13.191 1.00 97.38 ? 41 LEU A C 1 P68082 UNP 41 L +ATOM 315 C CB . LEU A 1 41 ? 8.065 -3.164 -12.463 1.00 97.38 ? 41 LEU A CB 1 P68082 UNP 41 L +ATOM 316 O O . LEU A 1 41 ? 9.806 -0.347 -12.738 1.00 97.38 ? 41 LEU A O 1 P68082 UNP 41 L +ATOM 317 C CG . LEU A 1 41 ? 9.510 -3.601 -12.207 1.00 97.38 ? 41 LEU A CG 1 P68082 UNP 41 L +ATOM 318 C CD1 . LEU A 1 41 ? 9.965 -3.295 -10.782 1.00 97.38 ? 41 LEU A CD1 1 P68082 UNP 41 L +ATOM 319 C CD2 . LEU A 1 41 ? 9.658 -5.095 -12.467 1.00 97.38 ? 41 LEU A CD2 1 P68082 UNP 41 L +ATOM 320 N N . GLU A 1 42 ? 8.353 -0.568 -14.432 1.00 96.25 ? 42 GLU A N 1 P68082 UNP 42 E +ATOM 321 C CA . GLU A 1 42 ? 9.085 0.261 -15.400 1.00 96.25 ? 42 GLU A CA 1 P68082 UNP 42 E +ATOM 322 C C . GLU A 1 42 ? 9.270 1.719 -14.941 1.00 96.25 ? 42 GLU A C 1 P68082 UNP 42 E +ATOM 323 C CB . GLU A 1 42 ? 8.353 0.216 -16.753 1.00 96.25 ? 42 GLU A CB 1 P68082 UNP 42 E +ATOM 324 O O . GLU A 1 42 ? 10.156 2.419 -15.429 1.00 96.25 ? 42 GLU A O 1 P68082 UNP 42 E +ATOM 325 C CG . GLU A 1 42 ? 8.314 -1.189 -17.383 1.00 96.25 ? 42 GLU A CG 1 P68082 UNP 42 E +ATOM 326 C CD . GLU A 1 42 ? 9.716 -1.793 -17.593 1.00 96.25 ? 42 GLU A CD 1 P68082 UNP 42 E +ATOM 327 O OE1 . GLU A 1 42 ? 9.888 -3.008 -17.345 1.00 96.25 ? 42 GLU A OE1 1 P68082 UNP 42 E +ATOM 328 O OE2 . GLU A 1 42 ? 10.638 -1.031 -17.969 1.00 96.25 ? 42 GLU A OE2 1 P68082 UNP 42 E +ATOM 329 N N . LYS A 1 43 ? 8.485 2.193 -13.960 1.00 96.19 ? 43 LYS A N 1 P68082 UNP 43 K +ATOM 330 C CA . LYS A 1 43 ? 8.671 3.520 -13.343 1.00 96.19 ? 43 LYS A CA 1 P68082 UNP 43 K +ATOM 331 C C . LYS A 1 43 ? 9.832 3.571 -12.350 1.00 96.19 ? 43 LYS A C 1 P68082 UNP 43 K +ATOM 332 C CB . LYS A 1 43 ? 7.373 3.979 -12.661 1.00 96.19 ? 43 LYS A CB 1 P68082 UNP 43 K +ATOM 333 O O . LYS A 1 43 ? 10.227 4.659 -11.932 1.00 96.19 ? 43 LYS A O 1 P68082 UNP 43 K +ATOM 334 C CG . LYS A 1 43 ? 6.202 4.173 -13.632 1.00 96.19 ? 43 LYS A CG 1 P68082 UNP 43 K +ATOM 335 C CD . LYS A 1 43 ? 6.422 5.364 -14.573 1.00 96.19 ? 43 LYS A CD 1 P68082 UNP 43 K +ATOM 336 C CE . LYS A 1 43 ? 5.205 5.539 -15.482 1.00 96.19 ? 43 LYS A CE 1 P68082 UNP 43 K +ATOM 337 N NZ . LYS A 1 43 ? 5.234 6.853 -16.165 1.00 96.19 ? 43 LYS A NZ 1 P68082 UNP 43 K +ATOM 338 N N . PHE A 1 44 ? 10.381 2.421 -11.966 1.00 96.56 ? 44 PHE A N 1 P68082 UNP 44 F +ATOM 339 C CA . PHE A 1 44 ? 11.441 2.314 -10.976 1.00 96.56 ? 44 PHE A CA 1 P68082 UNP 44 F +ATOM 340 C C . PHE A 1 44 ? 12.741 1.870 -11.639 1.00 96.56 ? 44 PHE A C 1 P68082 UNP 44 F +ATOM 341 C CB . PHE A 1 44 ? 11.007 1.360 -9.855 1.00 96.56 ? 44 PHE A CB 1 P68082 UNP 44 F +ATOM 342 O O . PHE A 1 44 ? 13.052 0.682 -11.680 1.00 96.56 ? 44 PHE A O 1 P68082 UNP 44 F +ATOM 343 C CG . PHE A 1 44 ? 9.805 1.834 -9.064 1.00 96.56 ? 44 PHE A CG 1 P68082 UNP 44 F +ATOM 344 C CD1 . PHE A 1 44 ? 9.976 2.588 -7.888 1.00 96.56 ? 44 PHE A CD1 1 P68082 UNP 44 F +ATOM 345 C CD2 . PHE A 1 44 ? 8.508 1.531 -9.514 1.00 96.56 ? 44 PHE A CD2 1 P68082 UNP 44 F +ATOM 346 C CE1 . PHE A 1 44 ? 8.851 3.041 -7.178 1.00 96.56 ? 44 PHE A CE1 1 P68082 UNP 44 F +ATOM 347 C CE2 . PHE A 1 44 ? 7.385 1.986 -8.804 1.00 96.56 ? 44 PHE A CE2 1 P68082 UNP 44 F +ATOM 348 C CZ . PHE A 1 44 ? 7.556 2.738 -7.630 1.00 96.56 ? 44 PHE A CZ 1 P68082 UNP 44 F +ATOM 349 N N . ASP A 1 45 ? 13.571 2.822 -12.077 1.00 95.94 ? 45 ASP A N 1 P68082 UNP 45 D +ATOM 350 C CA . ASP A 1 45 ? 14.891 2.520 -12.659 1.00 95.94 ? 45 ASP A CA 1 P68082 UNP 45 D +ATOM 351 C C . ASP A 1 45 ? 15.753 1.622 -11.763 1.00 95.94 ? 45 ASP A C 1 P68082 UNP 45 D +ATOM 352 C CB . ASP A 1 45 ? 15.661 3.822 -12.919 1.00 95.94 ? 45 ASP A CB 1 P68082 UNP 45 D +ATOM 353 O O . ASP A 1 45 ? 16.486 0.763 -12.253 1.00 95.94 ? 45 ASP A O 1 P68082 UNP 45 D +ATOM 354 C CG . ASP A 1 45 ? 15.141 4.583 -14.134 1.00 95.94 ? 45 ASP A CG 1 P68082 UNP 45 D +ATOM 355 O OD1 . ASP A 1 45 ? 14.851 3.907 -15.151 1.00 95.94 ? 45 ASP A OD1 1 P68082 UNP 45 D +ATOM 356 O OD2 . ASP A 1 45 ? 15.097 5.826 -14.046 1.00 95.94 ? 45 ASP A OD2 1 P68082 UNP 45 D +ATOM 357 N N . LYS A 1 46 ? 15.617 1.783 -10.441 1.00 96.06 ? 46 LYS A N 1 P68082 UNP 46 K +ATOM 358 C CA . LYS A 1 46 ? 16.313 0.965 -9.447 1.00 96.06 ? 46 LYS A CA 1 P68082 UNP 46 K +ATOM 359 C C . LYS A 1 46 ? 15.837 -0.490 -9.425 1.00 96.06 ? 46 LYS A C 1 P68082 UNP 46 K +ATOM 360 C CB . LYS A 1 46 ? 16.184 1.623 -8.060 1.00 96.06 ? 46 LYS A CB 1 P68082 UNP 46 K +ATOM 361 O O . LYS A 1 46 ? 16.612 -1.346 -9.028 1.00 96.06 ? 46 LYS A O 1 P68082 UNP 46 K +ATOM 362 C CG . LYS A 1 46 ? 17.146 0.973 -7.053 1.00 96.06 ? 46 LYS A CG 1 P68082 UNP 46 K +ATOM 363 C CD . LYS A 1 46 ? 17.164 1.658 -5.683 1.00 96.06 ? 46 LYS A CD 1 P68082 UNP 46 K +ATOM 364 C CE . LYS A 1 46 ? 18.223 0.918 -4.860 1.00 96.06 ? 46 LYS A CE 1 P68082 UNP 46 K +ATOM 365 N NZ . LYS A 1 46 ? 18.340 1.368 -3.453 1.00 96.06 ? 46 LYS A NZ 1 P68082 UNP 46 K +ATOM 366 N N . PHE A 1 47 ? 14.603 -0.786 -9.829 1.00 97.38 ? 47 PHE A N 1 P68082 UNP 47 F +ATOM 367 C CA . PHE A 1 47 ? 13.982 -2.105 -9.649 1.00 97.38 ? 47 PHE A CA 1 P68082 UNP 47 F +ATOM 368 C C . PHE A 1 47 ? 13.595 -2.801 -10.954 1.00 97.38 ? 47 PHE A C 1 P68082 UNP 47 F +ATOM 369 C CB . PHE A 1 47 ? 12.781 -1.983 -8.699 1.00 97.38 ? 47 PHE A CB 1 P68082 UNP 47 F +ATOM 370 O O . PHE A 1 47 ? 13.415 -4.010 -10.937 1.00 97.38 ? 47 PHE A O 1 P68082 UNP 47 F +ATOM 371 C CG . PHE A 1 47 ? 13.094 -1.349 -7.354 1.00 97.38 ? 47 PHE A CG 1 P68082 UNP 47 F +ATOM 372 C CD1 . PHE A 1 47 ? 14.232 -1.744 -6.627 1.00 97.38 ? 47 PHE A CD1 1 P68082 UNP 47 F +ATOM 373 C CD2 . PHE A 1 47 ? 12.240 -0.365 -6.821 1.00 97.38 ? 47 PHE A CD2 1 P68082 UNP 47 F +ATOM 374 C CE1 . PHE A 1 47 ? 14.527 -1.143 -5.395 1.00 97.38 ? 47 PHE A CE1 1 P68082 UNP 47 F +ATOM 375 C CE2 . PHE A 1 47 ? 12.543 0.248 -5.593 1.00 97.38 ? 47 PHE A CE2 1 P68082 UNP 47 F +ATOM 376 C CZ . PHE A 1 47 ? 13.690 -0.141 -4.879 1.00 97.38 ? 47 PHE A CZ 1 P68082 UNP 47 F +ATOM 377 N N . LYS A 1 48 ? 13.553 -2.105 -12.098 1.00 95.44 ? 48 LYS A N 1 P68082 UNP 48 K +ATOM 378 C CA . LYS A 1 48 ? 13.141 -2.669 -13.403 1.00 95.44 ? 48 LYS A CA 1 P68082 UNP 48 K +ATOM 379 C C . LYS A 1 48 ? 13.943 -3.879 -13.901 1.00 95.44 ? 48 LYS A C 1 P68082 UNP 48 K +ATOM 380 C CB . LYS A 1 48 ? 13.099 -1.547 -14.450 1.00 95.44 ? 48 LYS A CB 1 P68082 UNP 48 K +ATOM 381 O O . LYS A 1 48 ? 13.535 -4.576 -14.833 1.00 95.44 ? 48 LYS A O 1 P68082 UNP 48 K +ATOM 382 C CG . LYS A 1 48 ? 14.494 -1.005 -14.807 1.00 95.44 ? 48 LYS A CG 1 P68082 UNP 48 K +ATOM 383 C CD . LYS A 1 48 ? 14.364 0.150 -15.801 1.00 95.44 ? 48 LYS A CD 1 P68082 UNP 48 K +ATOM 384 C CE . LYS A 1 48 ? 15.739 0.718 -16.161 1.00 95.44 ? 48 LYS A CE 1 P68082 UNP 48 K +ATOM 385 N NZ . LYS A 1 48 ? 15.583 1.980 -16.920 1.00 95.44 ? 48 LYS A NZ 1 P68082 UNP 48 K +ATOM 386 N N . HIS A 1 49 ? 15.100 -4.138 -13.296 1.00 96.31 ? 49 HIS A N 1 P68082 UNP 49 H +ATOM 387 C CA . HIS A 1 49 ? 15.909 -5.320 -13.573 1.00 96.31 ? 49 HIS A CA 1 P68082 UNP 49 H +ATOM 388 C C . HIS A 1 49 ? 15.420 -6.581 -12.840 1.00 96.31 ? 49 HIS A C 1 P68082 UNP 49 H +ATOM 389 C CB . HIS A 1 49 ? 17.374 -5.009 -13.251 1.00 96.31 ? 49 HIS A CB 1 P68082 UNP 49 H +ATOM 390 O O . HIS A 1 49 ? 15.763 -7.670 -13.279 1.00 96.31 ? 49 HIS A O 1 P68082 UNP 49 H +ATOM 391 C CG . HIS A 1 49 ? 17.639 -4.788 -11.784 1.00 96.31 ? 49 HIS A CG 1 P68082 UNP 49 H +ATOM 392 C CD2 . HIS A 1 49 ? 18.023 -5.746 -10.885 1.00 96.31 ? 49 HIS A CD2 1 P68082 UNP 49 H +ATOM 393 N ND1 . HIS A 1 49 ? 17.584 -3.590 -11.105 1.00 96.31 ? 49 HIS A ND1 1 P68082 UNP 49 H +ATOM 394 C CE1 . HIS A 1 49 ? 17.951 -3.828 -9.834 1.00 96.31 ? 49 HIS A CE1 1 P68082 UNP 49 H +ATOM 395 N NE2 . HIS A 1 49 ? 18.217 -5.124 -9.651 1.00 96.31 ? 49 HIS A NE2 1 P68082 UNP 49 H +ATOM 396 N N . LEU A 1 50 ? 14.619 -6.452 -11.776 1.00 96.69 ? 50 LEU A N 1 P68082 UNP 50 L +ATOM 397 C CA . LEU A 1 50 ? 14.042 -7.576 -11.035 1.00 96.69 ? 50 LEU A CA 1 P68082 UNP 50 L +ATOM 398 C C . LEU A 1 50 ? 12.940 -8.217 -11.890 1.00 96.69 ? 50 LEU A C 1 P68082 UNP 50 L +ATOM 399 C CB . LEU A 1 50 ? 13.492 -7.082 -9.678 1.00 96.69 ? 50 LEU A CB 1 P68082 UNP 50 L +ATOM 400 O O . LEU A 1 50 ? 11.942 -7.569 -12.198 1.00 96.69 ? 50 LEU A O 1 P68082 UNP 50 L +ATOM 401 C CG . LEU A 1 50 ? 14.492 -6.312 -8.789 1.00 96.69 ? 50 LEU A CG 1 P68082 UNP 50 L +ATOM 402 C CD1 . LEU A 1 50 ? 13.785 -5.772 -7.543 1.00 96.69 ? 50 LEU A CD1 1 P68082 UNP 50 L +ATOM 403 C CD2 . LEU A 1 50 ? 15.656 -7.184 -8.325 1.00 96.69 ? 50 LEU A CD2 1 P68082 UNP 50 L +ATOM 404 N N . LYS A 1 51 ? 13.127 -9.467 -12.318 1.00 91.00 ? 51 LYS A N 1 P68082 UNP 51 K +ATOM 405 C CA . LYS A 1 51 ? 12.229 -10.172 -13.249 1.00 91.00 ? 51 LYS A CA 1 P68082 UNP 51 K +ATOM 406 C C . LYS A 1 51 ? 11.335 -11.192 -12.566 1.00 91.00 ? 51 LYS A C 1 P68082 UNP 51 K +ATOM 407 C CB . LYS A 1 51 ? 13.056 -10.851 -14.357 1.00 91.00 ? 51 LYS A CB 1 P68082 UNP 51 K +ATOM 408 O O . LYS A 1 51 ? 10.299 -11.550 -13.116 1.00 91.00 ? 51 LYS A O 1 P68082 UNP 51 K +ATOM 409 C CG . LYS A 1 51 ? 13.906 -9.895 -15.211 1.00 91.00 ? 51 LYS A CG 1 P68082 UNP 51 K +ATOM 410 C CD . LYS A 1 51 ? 13.101 -8.687 -15.713 1.00 91.00 ? 51 LYS A CD 1 P68082 UNP 51 K +ATOM 411 C CE . LYS A 1 51 ? 13.914 -7.784 -16.638 1.00 91.00 ? 51 LYS A CE 1 P68082 UNP 51 K +ATOM 412 N NZ . LYS A 1 51 ? 13.179 -6.516 -16.894 1.00 91.00 ? 51 LYS A NZ 1 P68082 UNP 51 K +ATOM 413 N N . THR A 1 52 ? 11.723 -11.662 -11.387 1.00 95.44 ? 52 THR A N 1 P68082 UNP 52 T +ATOM 414 C CA . THR A 1 52 ? 10.993 -12.702 -10.661 1.00 95.44 ? 52 THR A CA 1 P68082 UNP 52 T +ATOM 415 C C . THR A 1 52 ? 10.612 -12.255 -9.258 1.00 95.44 ? 52 THR A C 1 P68082 UNP 52 T +ATOM 416 C CB . THR A 1 52 ? 11.790 -14.011 -10.604 1.00 95.44 ? 52 THR A CB 1 P68082 UNP 52 T +ATOM 417 O O . THR A 1 52 ? 11.286 -11.439 -8.630 1.00 95.44 ? 52 THR A O 1 P68082 UNP 52 T +ATOM 418 C CG2 . THR A 1 52 ? 12.251 -14.501 -11.977 1.00 95.44 ? 52 THR A CG2 1 P68082 UNP 52 T +ATOM 419 O OG1 . THR A 1 52 ? 12.931 -13.845 -9.803 1.00 95.44 ? 52 THR A OG1 1 P68082 UNP 52 T +ATOM 420 N N . GLU A 1 53 ? 9.547 -12.848 -8.725 1.00 96.25 ? 53 GLU A N 1 P68082 UNP 53 E +ATOM 421 C CA . GLU A 1 53 ? 9.131 -12.628 -7.340 1.00 96.25 ? 53 GLU A CA 1 P68082 UNP 53 E +ATOM 422 C C . GLU A 1 53 ? 10.241 -12.998 -6.341 1.00 96.25 ? 53 GLU A C 1 P68082 UNP 53 E +ATOM 423 C CB . GLU A 1 53 ? 7.872 -13.465 -7.097 1.00 96.25 ? 53 GLU A CB 1 P68082 UNP 53 E +ATOM 424 O O . GLU A 1 53 ? 10.433 -12.308 -5.344 1.00 96.25 ? 53 GLU A O 1 P68082 UNP 53 E +ATOM 425 C CG . GLU A 1 53 ? 7.237 -13.140 -5.744 1.00 96.25 ? 53 GLU A CG 1 P68082 UNP 53 E +ATOM 426 C CD . GLU A 1 53 ? 5.972 -13.961 -5.487 1.00 96.25 ? 53 GLU A CD 1 P68082 UNP 53 E +ATOM 427 O OE1 . GLU A 1 53 ? 5.806 -14.367 -4.313 1.00 96.25 ? 53 GLU A OE1 1 P68082 UNP 53 E +ATOM 428 O OE2 . GLU A 1 53 ? 5.225 -14.230 -6.447 1.00 96.25 ? 53 GLU A OE2 1 P68082 UNP 53 E +ATOM 429 N N . ALA A 1 54 ? 11.022 -14.044 -6.631 1.00 97.38 ? 54 ALA A N 1 P68082 UNP 54 A +ATOM 430 C CA . ALA A 1 54 ? 12.151 -14.456 -5.802 1.00 97.38 ? 54 ALA A CA 1 P68082 UNP 54 A +ATOM 431 C C . ALA A 1 54 ? 13.241 -13.370 -5.722 1.00 97.38 ? 54 ALA A C 1 P68082 UNP 54 A +ATOM 432 C CB . ALA A 1 54 ? 12.703 -15.775 -6.355 1.00 97.38 ? 54 ALA A CB 1 P68082 UNP 54 A +ATOM 433 O O . ALA A 1 54 ? 13.722 -13.065 -4.632 1.00 97.38 ? 54 ALA A O 1 P68082 UNP 54 A +ATOM 434 N N . GLU A 1 55 ? 13.587 -12.736 -6.848 1.00 98.00 ? 55 GLU A N 1 P68082 UNP 55 E +ATOM 435 C CA . GLU A 1 55 ? 14.529 -11.607 -6.871 1.00 98.00 ? 55 GLU A CA 1 P68082 UNP 55 E +ATOM 436 C C . GLU A 1 55 ? 13.984 -10.400 -6.099 1.00 98.00 ? 55 GLU A C 1 P68082 UNP 55 E +ATOM 437 C CB . GLU A 1 55 ? 14.806 -11.186 -8.318 1.00 98.00 ? 55 GLU A CB 1 P68082 UNP 55 E +ATOM 438 O O . GLU A 1 55 ? 14.720 -9.751 -5.356 1.00 98.00 ? 55 GLU A O 1 P68082 UNP 55 E +ATOM 439 C CG . GLU A 1 55 ? 15.657 -12.201 -9.097 1.00 98.00 ? 55 GLU A CG 1 P68082 UNP 55 E +ATOM 440 C CD . GLU A 1 55 ? 15.636 -11.928 -10.607 1.00 98.00 ? 55 GLU A CD 1 P68082 UNP 55 E +ATOM 441 O OE1 . GLU A 1 55 ? 16.622 -12.272 -11.286 1.00 98.00 ? 55 GLU A OE1 1 P68082 UNP 55 E +ATOM 442 O OE2 . GLU A 1 55 ? 14.593 -11.427 -11.092 1.00 98.00 ? 55 GLU A OE2 1 P68082 UNP 55 E +ATOM 443 N N . MET A 1 56 ? 12.684 -10.115 -6.219 1.00 98.12 ? 56 MET A N 1 P68082 UNP 56 M +ATOM 444 C CA . MET A 1 56 ? 12.039 -9.037 -5.463 1.00 98.12 ? 56 MET A CA 1 P68082 UNP 56 M +ATOM 445 C C . MET A 1 56 ? 12.032 -9.316 -3.950 1.00 98.12 ? 56 MET A C 1 P68082 UNP 56 M +ATOM 446 C CB . MET A 1 56 ? 10.616 -8.813 -5.983 1.00 98.12 ? 56 MET A CB 1 P68082 UNP 56 M +ATOM 447 O O . MET A 1 56 ? 12.316 -8.416 -3.156 1.00 98.12 ? 56 MET A O 1 P68082 UNP 56 M +ATOM 448 C CG . MET A 1 56 ? 10.541 -8.349 -7.439 1.00 98.12 ? 56 MET A CG 1 P68082 UNP 56 M +ATOM 449 S SD . MET A 1 56 ? 8.836 -8.218 -8.039 1.00 98.12 ? 56 MET A SD 1 P68082 UNP 56 M +ATOM 450 C CE . MET A 1 56 ? 9.158 -7.935 -9.800 1.00 98.12 ? 56 MET A CE 1 P68082 UNP 56 M +ATOM 451 N N . LYS A 1 57 ? 11.784 -10.568 -3.540 1.00 97.56 ? 57 LYS A N 1 P68082 UNP 57 K +ATOM 452 C CA . LYS A 1 57 ? 11.861 -11.020 -2.138 1.00 97.56 ? 57 LYS A CA 1 P68082 UNP 57 K +ATOM 453 C C . LYS A 1 57 ? 13.282 -10.958 -1.576 1.00 97.56 ? 57 LYS A C 1 P68082 UNP 57 K +ATOM 454 C CB . LYS A 1 57 ? 11.280 -12.440 -2.005 1.00 97.56 ? 57 LYS A CB 1 P68082 UNP 57 K +ATOM 455 O O . LYS A 1 57 ? 13.459 -10.620 -0.408 1.00 97.56 ? 57 LYS A O 1 P68082 UNP 57 K +ATOM 456 C CG . LYS A 1 57 ? 9.749 -12.395 -2.055 1.00 97.56 ? 57 LYS A CG 1 P68082 UNP 57 K +ATOM 457 C CD . LYS A 1 57 ? 9.074 -13.768 -1.958 1.00 97.56 ? 57 LYS A CD 1 P68082 UNP 57 K +ATOM 458 C CE . LYS A 1 57 ? 7.573 -13.513 -1.757 1.00 97.56 ? 57 LYS A CE 1 P68082 UNP 57 K +ATOM 459 N NZ . LYS A 1 57 ? 6.734 -14.724 -1.879 1.00 97.56 ? 57 LYS A NZ 1 P68082 UNP 57 K +ATOM 460 N N . ALA A 1 58 ? 14.292 -11.219 -2.400 1.00 97.94 ? 58 ALA A N 1 P68082 UNP 58 A +ATOM 461 C CA . ALA A 1 58 ? 15.698 -11.108 -2.012 1.00 97.94 ? 58 ALA A CA 1 P68082 UNP 58 A +ATOM 462 C C . ALA A 1 58 ? 16.223 -9.656 -2.000 1.00 97.94 ? 58 ALA A C 1 P68082 UNP 58 A +ATOM 463 C CB . ALA A 1 58 ? 16.512 -12.003 -2.951 1.00 97.94 ? 58 ALA A CB 1 P68082 UNP 58 A +ATOM 464 O O . ALA A 1 58 ? 17.300 -9.390 -1.464 1.00 97.94 ? 58 ALA A O 1 P68082 UNP 58 A +ATOM 465 N N . SER A 1 59 ? 15.493 -8.703 -2.587 1.00 98.12 ? 59 SER A N 1 P68082 UNP 59 S +ATOM 466 C CA . SER A 1 59 ? 15.945 -7.317 -2.713 1.00 98.12 ? 59 SER A CA 1 P68082 UNP 59 S +ATOM 467 C C . SER A 1 59 ? 15.746 -6.517 -1.422 1.00 98.12 ? 59 SER A C 1 P68082 UNP 59 S +ATOM 468 C CB . SER A 1 59 ? 15.269 -6.641 -3.905 1.00 98.12 ? 59 SER A CB 1 P68082 UNP 59 S +ATOM 469 O O . SER A 1 59 ? 14.672 -5.981 -1.140 1.00 98.12 ? 59 SER A O 1 P68082 UNP 59 S +ATOM 470 O OG . SER A 1 59 ? 15.791 -5.331 -4.074 1.00 98.12 ? 59 SER A OG 1 P68082 UNP 59 S +ATOM 471 N N . GLU A 1 60 ? 16.832 -6.346 -0.666 1.00 97.94 ? 60 GLU A N 1 P68082 UNP 60 E +ATOM 472 C CA . GLU A 1 60 ? 16.866 -5.465 0.511 1.00 97.94 ? 60 GLU A CA 1 P68082 UNP 60 E +ATOM 473 C C . GLU A 1 60 ? 16.538 -4.006 0.167 1.00 97.94 ? 60 GLU A C 1 P68082 UNP 60 E +ATOM 474 C CB . GLU A 1 60 ? 18.262 -5.524 1.153 1.00 97.94 ? 60 GLU A CB 1 P68082 UNP 60 E +ATOM 475 O O . GLU A 1 60 ? 15.946 -3.282 0.968 1.00 97.94 ? 60 GLU A O 1 P68082 UNP 60 E +ATOM 476 C CG . GLU A 1 60 ? 18.500 -6.827 1.928 1.00 97.94 ? 60 GLU A CG 1 P68082 UNP 60 E +ATOM 477 C CD . GLU A 1 60 ? 17.498 -6.977 3.083 1.00 97.94 ? 60 GLU A CD 1 P68082 UNP 60 E +ATOM 478 O OE1 . GLU A 1 60 ? 16.801 -8.007 3.191 1.00 97.94 ? 60 GLU A OE1 1 P68082 UNP 60 E +ATOM 479 O OE2 . GLU A 1 60 ? 17.335 -6.018 3.876 1.00 97.94 ? 60 GLU A OE2 1 P68082 UNP 60 E +ATOM 480 N N . ASP A 1 61 ? 16.894 -3.563 -1.037 1.00 98.12 ? 61 ASP A N 1 P68082 UNP 61 D +ATOM 481 C CA . ASP A 1 61 ? 16.568 -2.222 -1.505 1.00 98.12 ? 61 ASP A CA 1 P68082 UNP 61 D +ATOM 482 C C . ASP A 1 61 ? 15.075 -2.044 -1.783 1.00 98.12 ? 61 ASP A C 1 P68082 UNP 61 D +ATOM 483 C CB . ASP A 1 61 ? 17.382 -1.917 -2.762 1.00 98.12 ? 61 ASP A CB 1 P68082 UNP 61 D +ATOM 484 O O . ASP A 1 61 ? 14.530 -0.976 -1.487 1.00 98.12 ? 61 ASP A O 1 P68082 UNP 61 D +ATOM 485 C CG . ASP A 1 61 ? 18.778 -1.379 -2.473 1.00 98.12 ? 61 ASP A CG 1 P68082 UNP 61 D +ATOM 486 O OD1 . ASP A 1 61 ? 18.959 -0.730 -1.416 1.00 98.12 ? 61 ASP A OD1 1 P68082 UNP 61 D +ATOM 487 O OD2 . ASP A 1 61 ? 19.553 -1.262 -3.439 1.00 98.12 ? 61 ASP A OD2 1 P68082 UNP 61 D +ATOM 488 N N . LEU A 1 62 ? 14.409 -3.077 -2.308 1.00 98.06 ? 62 LEU A N 1 P68082 UNP 62 L +ATOM 489 C CA . LEU A 1 62 ? 12.961 -3.058 -2.477 1.00 98.06 ? 62 LEU A CA 1 P68082 UNP 62 L +ATOM 490 C C . LEU A 1 62 ? 12.260 -3.027 -1.117 1.00 98.06 ? 62 LEU A C 1 P68082 UNP 62 L +ATOM 491 C CB . LEU A 1 62 ? 12.514 -4.267 -3.314 1.00 98.06 ? 62 LEU A CB 1 P68082 UNP 62 L +ATOM 492 O O . LEU A 1 62 ? 11.364 -2.209 -0.916 1.00 98.06 ? 62 LEU A O 1 P68082 UNP 62 L +ATOM 493 C CG . LEU A 1 62 ? 11.012 -4.239 -3.638 1.00 98.06 ? 62 LEU A CG 1 P68082 UNP 62 L +ATOM 494 C CD1 . LEU A 1 62 ? 10.665 -3.051 -4.529 1.00 98.06 ? 62 LEU A CD1 1 P68082 UNP 62 L +ATOM 495 C CD2 . LEU A 1 62 ? 10.601 -5.518 -4.357 1.00 98.06 ? 62 LEU A CD2 1 P68082 UNP 62 L +ATOM 496 N N . LYS A 1 63 ? 12.722 -3.842 -0.159 1.00 98.44 ? 63 LYS A N 1 P68082 UNP 63 K +ATOM 497 C CA . LYS A 1 63 ? 12.206 -3.842 1.218 1.00 98.44 ? 63 LYS A CA 1 P68082 UNP 63 K +ATOM 498 C C . LYS A 1 63 ? 12.332 -2.461 1.866 1.00 98.44 ? 63 LYS A C 1 P68082 UNP 63 K +ATOM 499 C CB . LYS A 1 63 ? 12.922 -4.937 2.026 1.00 98.44 ? 63 LYS A CB 1 P68082 UNP 63 K +ATOM 500 O O . LYS A 1 63 ? 11.353 -1.930 2.384 1.00 98.44 ? 63 LYS A O 1 P68082 UNP 63 K +ATOM 501 C CG . LYS A 1 63 ? 12.272 -5.150 3.404 1.00 98.44 ? 63 LYS A CG 1 P68082 UNP 63 K +ATOM 502 C CD . LYS A 1 63 ? 12.914 -6.313 4.174 1.00 98.44 ? 63 LYS A CD 1 P68082 UNP 63 K +ATOM 503 C CE . LYS A 1 63 ? 14.238 -5.886 4.814 1.00 98.44 ? 63 LYS A CE 1 P68082 UNP 63 K +ATOM 504 N NZ . LYS A 1 63 ? 15.101 -7.044 5.141 1.00 98.44 ? 63 LYS A NZ 1 P68082 UNP 63 K +ATOM 505 N N . LYS A 1 64 ? 13.508 -1.828 1.764 1.00 98.56 ? 64 LYS A N 1 P68082 UNP 64 K +ATOM 506 C CA . LYS A 1 64 ? 13.732 -0.454 2.252 1.00 98.56 ? 64 LYS A CA 1 P68082 UNP 64 K +ATOM 507 C C . LYS A 1 64 ? 12.794 0.553 1.591 1.00 98.56 ? 64 LYS A C 1 P68082 UNP 64 K +ATOM 508 C CB . LYS A 1 64 ? 15.186 -0.035 2.002 1.00 98.56 ? 64 LYS A CB 1 P68082 UNP 64 K +ATOM 509 O O . LYS A 1 64 ? 12.266 1.428 2.273 1.00 98.56 ? 64 LYS A O 1 P68082 UNP 64 K +ATOM 510 C CG . LYS A 1 64 ? 16.169 -0.704 2.969 1.00 98.56 ? 64 LYS A CG 1 P68082 UNP 64 K +ATOM 511 C CD . LYS A 1 64 ? 17.605 -0.420 2.515 1.00 98.56 ? 64 LYS A CD 1 P68082 UNP 64 K +ATOM 512 C CE . LYS A 1 64 ? 18.600 -1.206 3.370 1.00 98.56 ? 64 LYS A CE 1 P68082 UNP 64 K +ATOM 513 N NZ . LYS A 1 64 ? 19.974 -1.075 2.830 1.00 98.56 ? 64 LYS A NZ 1 P68082 UNP 64 K +ATOM 514 N N . HIS A 1 65 ? 12.581 0.445 0.279 1.00 98.38 ? 65 HIS A N 1 P68082 UNP 65 H +ATOM 515 C CA . HIS A 1 65 ? 11.669 1.344 -0.422 1.00 98.38 ? 65 HIS A CA 1 P68082 UNP 65 H +ATOM 516 C C . HIS A 1 65 ? 10.213 1.142 0.016 1.00 98.38 ? 65 HIS A C 1 P68082 UNP 65 H +ATOM 517 C CB . HIS A 1 65 ? 11.839 1.185 -1.933 1.00 98.38 ? 65 HIS A CB 1 P68082 UNP 65 H +ATOM 518 O O . HIS A 1 65 ? 9.527 2.124 0.291 1.00 98.38 ? 65 HIS A O 1 P68082 UNP 65 H +ATOM 519 C CG . HIS A 1 65 ? 11.123 2.275 -2.682 1.00 98.38 ? 65 HIS A CG 1 P68082 UNP 65 H +ATOM 520 C CD2 . HIS A 1 65 ? 9.980 2.153 -3.426 1.00 98.38 ? 65 HIS A CD2 1 P68082 UNP 65 H +ATOM 521 N ND1 . HIS A 1 65 ? 11.463 3.609 -2.671 1.00 98.38 ? 65 HIS A ND1 1 P68082 UNP 65 H +ATOM 522 C CE1 . HIS A 1 65 ? 10.547 4.276 -3.391 1.00 98.38 ? 65 HIS A CE1 1 P68082 UNP 65 H +ATOM 523 N NE2 . HIS A 1 65 ? 9.634 3.429 -3.875 1.00 98.38 ? 65 HIS A NE2 1 P68082 UNP 65 H +ATOM 524 N N . GLY A 1 66 ? 9.775 -0.109 0.176 1.00 98.38 ? 66 GLY A N 1 P68082 UNP 66 G +ATOM 525 C CA . GLY A 1 66 ? 8.462 -0.450 0.724 1.00 98.38 ? 66 GLY A CA 1 P68082 UNP 66 G +ATOM 526 C C . GLY A 1 66 ? 8.228 0.166 2.102 1.00 98.38 ? 66 GLY A C 1 P68082 UNP 66 G +ATOM 527 O O . GLY A 1 66 ? 7.185 0.779 2.328 1.00 98.38 ? 66 GLY A O 1 P68082 UNP 66 G +ATOM 528 N N . THR A 1 67 ? 9.226 0.108 2.990 1.00 98.56 ? 67 THR A N 1 P68082 UNP 67 T +ATOM 529 C CA . THR A 1 67 ? 9.167 0.780 4.298 1.00 98.56 ? 67 THR A CA 1 P68082 UNP 67 T +ATOM 530 C C . THR A 1 67 ? 8.940 2.284 4.158 1.00 98.56 ? 67 THR A C 1 P68082 UNP 67 T +ATOM 531 C CB . THR A 1 67 ? 10.450 0.545 5.108 1.00 98.56 ? 67 THR A CB 1 P68082 UNP 67 T +ATOM 532 O O . THR A 1 67 ? 8.104 2.837 4.868 1.00 98.56 ? 67 THR A O 1 P68082 UNP 67 T +ATOM 533 C CG2 . THR A 1 67 ? 10.415 1.214 6.483 1.00 98.56 ? 67 THR A CG2 1 P68082 UNP 67 T +ATOM 534 O OG1 . THR A 1 67 ? 10.639 -0.827 5.325 1.00 98.56 ? 67 THR A OG1 1 P68082 UNP 67 T +ATOM 535 N N . VAL A 1 68 ? 9.643 2.959 3.240 1.00 98.31 ? 68 VAL A N 1 P68082 UNP 68 V +ATOM 536 C CA . VAL A 1 68 ? 9.479 4.407 3.012 1.00 98.31 ? 68 VAL A CA 1 P68082 UNP 68 V +ATOM 537 C C . VAL A 1 68 ? 8.066 4.730 2.525 1.00 98.31 ? 68 VAL A C 1 P68082 UNP 68 V +ATOM 538 C CB . VAL A 1 68 ? 10.535 4.946 2.024 1.00 98.31 ? 68 VAL A CB 1 P68082 UNP 68 V +ATOM 539 O O . VAL A 1 68 ? 7.440 5.648 3.057 1.00 98.31 ? 68 VAL A O 1 P68082 UNP 68 V +ATOM 540 C CG1 . VAL A 1 68 ? 10.290 6.411 1.635 1.00 98.31 ? 68 VAL A CG1 1 P68082 UNP 68 V +ATOM 541 C CG2 . VAL A 1 68 ? 11.943 4.874 2.629 1.00 98.31 ? 68 VAL A CG2 1 P68082 UNP 68 V +ATOM 542 N N . VAL A 1 69 ? 7.548 3.964 1.559 1.00 98.06 ? 69 VAL A N 1 P68082 UNP 69 V +ATOM 543 C CA . VAL A 1 69 ? 6.197 4.155 1.007 1.00 98.06 ? 69 VAL A CA 1 P68082 UNP 69 V +ATOM 544 C C . VAL A 1 69 ? 5.138 4.006 2.098 1.00 98.06 ? 69 VAL A C 1 P68082 UNP 69 V +ATOM 545 C CB . VAL A 1 69 ? 5.933 3.180 -0.161 1.00 98.06 ? 69 VAL A CB 1 P68082 UNP 69 V +ATOM 546 O O . VAL A 1 69 ? 4.318 4.906 2.281 1.00 98.06 ? 69 VAL A O 1 P68082 UNP 69 V +ATOM 547 C CG1 . VAL A 1 69 ? 4.477 3.223 -0.643 1.00 98.06 ? 69 VAL A CG1 1 P68082 UNP 69 V +ATOM 548 C CG2 . VAL A 1 69 ? 6.821 3.525 -1.364 1.00 98.06 ? 69 VAL A CG2 1 P68082 UNP 69 V +ATOM 549 N N . LEU A 1 70 ? 5.176 2.912 2.864 1.00 98.56 ? 70 LEU A N 1 P68082 UNP 70 L +ATOM 550 C CA . LEU A 1 70 ? 4.186 2.691 3.918 1.00 98.56 ? 70 LEU A CA 1 P68082 UNP 70 L +ATOM 551 C C . LEU A 1 70 ? 4.365 3.657 5.092 1.00 98.56 ? 70 LEU A C 1 P68082 UNP 70 L +ATOM 552 C CB . LEU A 1 70 ? 4.189 1.226 4.378 1.00 98.56 ? 70 LEU A CB 1 P68082 UNP 70 L +ATOM 553 O O . LEU A 1 70 ? 3.375 4.080 5.674 1.00 98.56 ? 70 LEU A O 1 P68082 UNP 70 L +ATOM 554 C CG . LEU A 1 70 ? 3.803 0.187 3.306 1.00 98.56 ? 70 LEU A CG 1 P68082 UNP 70 L +ATOM 555 C CD1 . LEU A 1 70 ? 3.517 -1.140 4.006 1.00 98.56 ? 70 LEU A CD1 1 P68082 UNP 70 L +ATOM 556 C CD2 . LEU A 1 70 ? 2.559 0.539 2.485 1.00 98.56 ? 70 LEU A CD2 1 P68082 UNP 70 L +ATOM 557 N N . THR A 1 71 ? 5.582 4.099 5.411 1.00 98.50 ? 71 THR A N 1 P68082 UNP 71 T +ATOM 558 C CA . THR A 1 71 ? 5.773 5.120 6.457 1.00 98.50 ? 71 THR A CA 1 P68082 UNP 71 T +ATOM 559 C C . THR A 1 71 ? 5.101 6.435 6.062 1.00 98.50 ? 71 THR A C 1 P68082 UNP 71 T +ATOM 560 C CB . THR A 1 71 ? 7.259 5.365 6.748 1.00 98.50 ? 71 THR A CB 1 P68082 UNP 71 T +ATOM 561 O O . THR A 1 71 ? 4.387 7.033 6.867 1.00 98.50 ? 71 THR A O 1 P68082 UNP 71 T +ATOM 562 C CG2 . THR A 1 71 ? 7.476 6.371 7.877 1.00 98.50 ? 71 THR A CG2 1 P68082 UNP 71 T +ATOM 563 O OG1 . THR A 1 71 ? 7.878 4.172 7.159 1.00 98.50 ? 71 THR A OG1 1 P68082 UNP 71 T +ATOM 564 N N . ALA A 1 72 ? 5.281 6.871 4.810 1.00 98.00 ? 72 ALA A N 1 P68082 UNP 72 A +ATOM 565 C CA . ALA A 1 72 ? 4.652 8.086 4.300 1.00 98.00 ? 72 ALA A CA 1 P68082 UNP 72 A +ATOM 566 C C . ALA A 1 72 ? 3.119 7.973 4.285 1.00 98.00 ? 72 ALA A C 1 P68082 UNP 72 A +ATOM 567 C CB . ALA A 1 72 ? 5.221 8.383 2.908 1.00 98.00 ? 72 ALA A CB 1 P68082 UNP 72 A +ATOM 568 O O . ALA A 1 72 ? 2.431 8.867 4.781 1.00 98.00 ? 72 ALA A O 1 P68082 UNP 72 A +ATOM 569 N N . LEU A 1 73 ? 2.581 6.853 3.786 1.00 98.25 ? 73 LEU A N 1 P68082 UNP 73 L +ATOM 570 C CA . LEU A 1 73 ? 1.137 6.613 3.778 1.00 98.25 ? 73 LEU A CA 1 P68082 UNP 73 L +ATOM 571 C C . LEU A 1 73 ? 0.559 6.538 5.199 1.00 98.25 ? 73 LEU A C 1 P68082 UNP 73 L +ATOM 572 C CB . LEU A 1 73 ? 0.842 5.344 2.965 1.00 98.25 ? 73 LEU A CB 1 P68082 UNP 73 L +ATOM 573 O O . LEU A 1 73 ? -0.482 7.129 5.467 1.00 98.25 ? 73 LEU A O 1 P68082 UNP 73 L +ATOM 574 C CG . LEU A 1 73 ? -0.660 5.016 2.853 1.00 98.25 ? 73 LEU A CG 1 P68082 UNP 73 L +ATOM 575 C CD1 . LEU A 1 73 ? -1.479 6.144 2.219 1.00 98.25 ? 73 LEU A CD1 1 P68082 UNP 73 L +ATOM 576 C CD2 . LEU A 1 73 ? -0.837 3.774 1.988 1.00 98.25 ? 73 LEU A CD2 1 P68082 UNP 73 L +ATOM 577 N N . GLY A 1 74 ? 1.254 5.892 6.136 1.00 98.25 ? 74 GLY A N 1 P68082 UNP 74 G +ATOM 578 C CA . GLY A 1 74 ? 0.844 5.841 7.539 1.00 98.25 ? 74 GLY A CA 1 P68082 UNP 74 G +ATOM 579 C C . GLY A 1 74 ? 0.781 7.220 8.190 1.00 98.25 ? 74 GLY A C 1 P68082 UNP 74 G +ATOM 580 O O . GLY A 1 74 ? -0.165 7.519 8.919 1.00 98.25 ? 74 GLY A O 1 P68082 UNP 74 G +ATOM 581 N N . GLY A 1 75 ? 1.745 8.090 7.872 1.00 98.00 ? 75 GLY A N 1 P68082 UNP 75 G +ATOM 582 C CA . GLY A 1 75 ? 1.728 9.493 8.281 1.00 98.00 ? 75 GLY A CA 1 P68082 UNP 75 G +ATOM 583 C C . GLY A 1 75 ? 0.485 10.237 7.787 1.00 98.00 ? 75 GLY A C 1 P68082 UNP 75 G +ATOM 584 O O . GLY A 1 75 ? -0.130 10.959 8.567 1.00 98.00 ? 75 GLY A O 1 P68082 UNP 75 G +ATOM 585 N N . ILE A 1 76 ? 0.078 10.005 6.536 1.00 98.06 ? 76 ILE A N 1 P68082 UNP 76 I +ATOM 586 C CA . ILE A 1 76 ? -1.134 10.580 5.929 1.00 98.06 ? 76 ILE A CA 1 P68082 UNP 76 I +ATOM 587 C C . ILE A 1 76 ? -2.397 10.045 6.618 1.00 98.06 ? 76 ILE A C 1 P68082 UNP 76 I +ATOM 588 C CB . ILE A 1 76 ? -1.120 10.301 4.405 1.00 98.06 ? 76 ILE A CB 1 P68082 UNP 76 I +ATOM 589 O O . ILE A 1 76 ? -3.221 10.827 7.089 1.00 98.06 ? 76 ILE A O 1 P68082 UNP 76 I +ATOM 590 C CG1 . ILE A 1 76 ? -0.009 11.134 3.724 1.00 98.06 ? 76 ILE A CG1 1 P68082 UNP 76 I +ATOM 591 C CG2 . ILE A 1 76 ? -2.471 10.584 3.726 1.00 98.06 ? 76 ILE A CG2 1 P68082 UNP 76 I +ATOM 592 C CD1 . ILE A 1 76 ? 0.383 10.612 2.338 1.00 98.06 ? 76 ILE A CD1 1 P68082 UNP 76 I +ATOM 593 N N . LEU A 1 77 ? -2.536 8.721 6.753 1.00 98.12 ? 77 LEU A N 1 P68082 UNP 77 L +ATOM 594 C CA . LEU A 1 77 ? -3.723 8.092 7.351 1.00 98.12 ? 77 LEU A CA 1 P68082 UNP 77 L +ATOM 595 C C . LEU A 1 77 ? -3.961 8.559 8.795 1.00 98.12 ? 77 LEU A C 1 P68082 UNP 77 L +ATOM 596 C CB . LEU A 1 77 ? -3.570 6.560 7.302 1.00 98.12 ? 77 LEU A CB 1 P68082 UNP 77 L +ATOM 597 O O . LEU A 1 77 ? -5.096 8.825 9.193 1.00 98.12 ? 77 LEU A O 1 P68082 UNP 77 L +ATOM 598 C CG . LEU A 1 77 ? -3.610 5.945 5.890 1.00 98.12 ? 77 LEU A CG 1 P68082 UNP 77 L +ATOM 599 C CD1 . LEU A 1 77 ? -3.321 4.448 5.988 1.00 98.12 ? 77 LEU A CD1 1 P68082 UNP 77 L +ATOM 600 C CD2 . LEU A 1 77 ? -4.963 6.131 5.204 1.00 98.12 ? 77 LEU A CD2 1 P68082 UNP 77 L +ATOM 601 N N . LYS A 1 78 ? -2.889 8.741 9.573 1.00 98.06 ? 78 LYS A N 1 P68082 UNP 78 K +ATOM 602 C CA . LYS A 1 78 ? -2.959 9.233 10.958 1.00 98.06 ? 78 LYS A CA 1 P68082 UNP 78 K +ATOM 603 C C . LYS A 1 78 ? -3.483 10.666 11.085 1.00 98.06 ? 78 LYS A C 1 P68082 UNP 78 K +ATOM 604 C CB . LYS A 1 78 ? -1.578 9.085 11.609 1.00 98.06 ? 78 LYS A CB 1 P68082 UNP 78 K +ATOM 605 O O . LYS A 1 78 ? -3.918 11.042 12.172 1.00 98.06 ? 78 LYS A O 1 P68082 UNP 78 K +ATOM 606 C CG . LYS A 1 78 ? -1.311 7.620 11.979 1.00 98.06 ? 78 LYS A CG 1 P68082 UNP 78 K +ATOM 607 C CD . LYS A 1 78 ? 0.131 7.413 12.453 1.00 98.06 ? 78 LYS A CD 1 P68082 UNP 78 K +ATOM 608 C CE . LYS A 1 78 ? 0.271 5.966 12.930 1.00 98.06 ? 78 LYS A CE 1 P68082 UNP 78 K +ATOM 609 N NZ . LYS A 1 78 ? 1.646 5.623 13.344 1.00 98.06 ? 78 LYS A NZ 1 P68082 UNP 78 K +ATOM 610 N N . LYS A 1 79 ? -3.494 11.455 10.006 1.00 97.94 ? 79 LYS A N 1 P68082 UNP 79 K +ATOM 611 C CA . LYS A 1 79 ? -4.082 12.807 9.986 1.00 97.94 ? 79 LYS A CA 1 P68082 UNP 79 K +ATOM 612 C C . LYS A 1 79 ? -5.591 12.811 9.770 1.00 97.94 ? 79 LYS A C 1 P68082 UNP 79 K +ATOM 613 C CB . LYS A 1 79 ? -3.407 13.666 8.912 1.00 97.94 ? 79 LYS A CB 1 P68082 UNP 79 K +ATOM 614 O O . LYS A 1 79 ? -6.194 13.877 9.860 1.00 97.94 ? 79 LYS A O 1 P68082 UNP 79 K +ATOM 615 C CG . LYS A 1 79 ? -1.900 13.830 9.102 1.00 97.94 ? 79 LYS A CG 1 P68082 UNP 79 K +ATOM 616 C CD . LYS A 1 79 ? -1.557 14.722 10.297 1.00 97.94 ? 79 LYS A CD 1 P68082 UNP 79 K +ATOM 617 C CE . LYS A 1 79 ? -0.059 14.594 10.569 1.00 97.94 ? 79 LYS A CE 1 P68082 UNP 79 K +ATOM 618 N NZ . LYS A 1 79 ? 0.546 15.901 10.878 1.00 97.94 ? 79 LYS A NZ 1 P68082 UNP 79 K +ATOM 619 N N . LYS A 1 80 ? -6.204 11.653 9.499 1.00 97.50 ? 80 LYS A N 1 P68082 UNP 80 K +ATOM 620 C CA . LYS A 1 80 ? -7.661 11.493 9.384 1.00 97.50 ? 80 LYS A CA 1 P68082 UNP 80 K +ATOM 621 C C . LYS A 1 80 ? -8.315 12.482 8.400 1.00 97.50 ? 80 LYS A C 1 P68082 UNP 80 K +ATOM 622 C CB . LYS A 1 80 ? -8.309 11.536 10.781 1.00 97.50 ? 80 LYS A CB 1 P68082 UNP 80 K +ATOM 623 O O . LYS A 1 80 ? -9.374 13.037 8.671 1.00 97.50 ? 80 LYS A O 1 P68082 UNP 80 K +ATOM 624 C CG . LYS A 1 80 ? -7.793 10.457 11.745 1.00 97.50 ? 80 LYS A CG 1 P68082 UNP 80 K +ATOM 625 C CD . LYS A 1 80 ? -8.588 10.545 13.054 1.00 97.50 ? 80 LYS A CD 1 P68082 UNP 80 K +ATOM 626 C CE . LYS A 1 80 ? -8.203 9.426 14.023 1.00 97.50 ? 80 LYS A CE 1 P68082 UNP 80 K +ATOM 627 N NZ . LYS A 1 80 ? -9.111 9.412 15.198 1.00 97.50 ? 80 LYS A NZ 1 P68082 UNP 80 K +ATOM 628 N N . GLY A 1 81 ? -7.664 12.728 7.260 1.00 95.81 ? 81 GLY A N 1 P68082 UNP 81 G +ATOM 629 C CA . GLY A 1 81 ? -8.130 13.668 6.230 1.00 95.81 ? 81 GLY A CA 1 P68082 UNP 81 G +ATOM 630 C C . GLY A 1 81 ? -7.549 15.083 6.332 1.00 95.81 ? 81 GLY A C 1 P68082 UNP 81 G +ATOM 631 O O . GLY A 1 81 ? -7.606 15.833 5.364 1.00 95.81 ? 81 GLY A O 1 P68082 UNP 81 G +ATOM 632 N N . HIS A 1 82 ? -6.909 15.449 7.446 1.00 96.19 ? 82 HIS A N 1 P68082 UNP 82 H +ATOM 633 C CA . HIS A 1 82 ? -6.199 16.727 7.597 1.00 96.19 ? 82 HIS A CA 1 P68082 UNP 82 H +ATOM 634 C C . HIS A 1 82 ? -4.737 16.639 7.119 1.00 96.19 ? 82 HIS A C 1 P68082 UNP 82 H +ATOM 635 C CB . HIS A 1 82 ? -6.330 17.227 9.041 1.00 96.19 ? 82 HIS A CB 1 P68082 UNP 82 H +ATOM 636 O O . HIS A 1 82 ? -3.817 17.063 7.814 1.00 96.19 ? 82 HIS A O 1 P68082 UNP 82 H +ATOM 637 C CG . HIS A 1 82 ? -7.758 17.395 9.486 1.00 96.19 ? 82 HIS A CG 1 P68082 UNP 82 H +ATOM 638 C CD2 . HIS A 1 82 ? -8.433 16.604 10.376 1.00 96.19 ? 82 HIS A CD2 1 P68082 UNP 82 H +ATOM 639 N ND1 . HIS A 1 82 ? -8.632 18.369 9.061 1.00 96.19 ? 82 HIS A ND1 1 P68082 UNP 82 H +ATOM 640 C CE1 . HIS A 1 82 ? -9.803 18.177 9.690 1.00 96.19 ? 82 HIS A CE1 1 P68082 UNP 82 H +ATOM 641 N NE2 . HIS A 1 82 ? -9.725 17.119 10.510 1.00 96.19 ? 82 HIS A NE2 1 P68082 UNP 82 H +ATOM 642 N N . HIS A 1 83 ? -4.516 16.031 5.951 1.00 96.50 ? 83 HIS A N 1 P68082 UNP 83 H +ATOM 643 C CA . HIS A 1 83 ? -3.197 15.600 5.452 1.00 96.50 ? 83 HIS A CA 1 P68082 UNP 83 H +ATOM 644 C C . HIS A 1 83 ? -2.597 16.484 4.351 1.00 96.50 ? 83 HIS A C 1 P68082 UNP 83 H +ATOM 645 C CB . HIS A 1 83 ? -3.278 14.126 5.017 1.00 96.50 ? 83 HIS A CB 1 P68082 UNP 83 H +ATOM 646 O O . HIS A 1 83 ? -1.685 16.063 3.645 1.00 96.50 ? 83 HIS A O 1 P68082 UNP 83 H +ATOM 647 C CG . HIS A 1 83 ? -4.450 13.776 4.134 1.00 96.50 ? 83 HIS A CG 1 P68082 UNP 83 H +ATOM 648 C CD2 . HIS A 1 83 ? -4.982 14.543 3.140 1.00 96.50 ? 83 HIS A CD2 1 P68082 UNP 83 H +ATOM 649 N ND1 . HIS A 1 83 ? -5.189 12.595 4.234 1.00 96.50 ? 83 HIS A ND1 1 P68082 UNP 83 H +ATOM 650 C CE1 . HIS A 1 83 ? -6.119 12.662 3.271 1.00 96.50 ? 83 HIS A CE1 1 P68082 UNP 83 H +ATOM 651 N NE2 . HIS A 1 83 ? -6.030 13.826 2.616 1.00 96.50 ? 83 HIS A NE2 1 P68082 UNP 83 H +ATOM 652 N N . GLU A 1 84 ? -3.104 17.701 4.141 1.00 95.12 ? 84 GLU A N 1 P68082 UNP 84 E +ATOM 653 C CA . GLU A 1 84 ? -2.648 18.548 3.027 1.00 95.12 ? 84 GLU A CA 1 P68082 UNP 84 E +ATOM 654 C C . GLU A 1 84 ? -1.129 18.807 3.058 1.00 95.12 ? 84 GLU A C 1 P68082 UNP 84 E +ATOM 655 C CB . GLU A 1 84 ? -3.427 19.874 3.026 1.00 95.12 ? 84 GLU A CB 1 P68082 UNP 84 E +ATOM 656 O O . GLU A 1 84 ? -0.461 18.760 2.019 1.00 95.12 ? 84 GLU A O 1 P68082 UNP 84 E +ATOM 657 C CG . GLU A 1 84 ? -3.018 20.726 1.812 1.00 95.12 ? 84 GLU A CG 1 P68082 UNP 84 E +ATOM 658 C CD . GLU A 1 84 ? -3.807 22.025 1.633 1.00 95.12 ? 84 GLU A CD 1 P68082 UNP 84 E +ATOM 659 O OE1 . GLU A 1 84 ? -3.663 22.584 0.514 1.00 95.12 ? 84 GLU A OE1 1 P68082 UNP 84 E +ATOM 660 O OE2 . GLU A 1 84 ? -4.496 22.448 2.584 1.00 95.12 ? 84 GLU A OE2 1 P68082 UNP 84 E +ATOM 661 N N . ALA A 1 85 ? -0.570 19.037 4.251 1.00 95.88 ? 85 ALA A N 1 P68082 UNP 85 A +ATOM 662 C CA . ALA A 1 85 ? 0.855 19.298 4.429 1.00 95.88 ? 85 ALA A CA 1 P68082 UNP 85 A +ATOM 663 C C . ALA A 1 85 ? 1.716 18.086 4.037 1.00 95.88 ? 85 ALA A C 1 P68082 UNP 85 A +ATOM 664 C CB . ALA A 1 85 ? 1.089 19.714 5.885 1.00 95.88 ? 85 ALA A CB 1 P68082 UNP 85 A +ATOM 665 O O . ALA A 1 85 ? 2.748 18.246 3.384 1.00 95.88 ? 85 ALA A O 1 P68082 UNP 85 A +ATOM 666 N N . GLU A 1 86 ? 1.275 16.879 4.393 1.00 95.50 ? 86 GLU A N 1 P68082 UNP 86 E +ATOM 667 C CA . GLU A 1 86 ? 1.941 15.619 4.066 1.00 95.50 ? 86 GLU A CA 1 P68082 UNP 86 E +ATOM 668 C C . GLU A 1 86 ? 1.798 15.262 2.578 1.00 95.50 ? 86 GLU A C 1 P68082 UNP 86 E +ATOM 669 C CB . GLU A 1 86 ? 1.378 14.489 4.949 1.00 95.50 ? 86 GLU A CB 1 P68082 UNP 86 E +ATOM 670 O O . GLU A 1 86 ? 2.741 14.747 1.971 1.00 95.50 ? 86 GLU A O 1 P68082 UNP 86 E +ATOM 671 C CG . GLU A 1 86 ? 1.702 14.623 6.451 1.00 95.50 ? 86 GLU A CG 1 P68082 UNP 86 E +ATOM 672 C CD . GLU A 1 86 ? 0.927 15.718 7.209 1.00 95.50 ? 86 GLU A CD 1 P68082 UNP 86 E +ATOM 673 O OE1 . GLU A 1 86 ? 1.363 16.076 8.332 1.00 95.50 ? 86 GLU A OE1 1 P68082 UNP 86 E +ATOM 674 O OE2 . GLU A 1 86 ? -0.123 16.184 6.716 1.00 95.50 ? 86 GLU A OE2 1 P68082 UNP 86 E +ATOM 675 N N . LEU A 1 87 ? 0.654 15.580 1.960 1.00 95.38 ? 87 LEU A N 1 P68082 UNP 87 L +ATOM 676 C CA . LEU A 1 87 ? 0.412 15.306 0.542 1.00 95.38 ? 87 LEU A CA 1 P68082 UNP 87 L +ATOM 677 C C . LEU A 1 87 ? 1.235 16.190 -0.389 1.00 95.38 ? 87 LEU A C 1 P68082 UNP 87 L +ATOM 678 C CB . LEU A 1 87 ? -1.077 15.472 0.199 1.00 95.38 ? 87 LEU A CB 1 P68082 UNP 87 L +ATOM 679 O O . LEU A 1 87 ? 1.653 15.724 -1.447 1.00 95.38 ? 87 LEU A O 1 P68082 UNP 87 L +ATOM 680 C CG . LEU A 1 87 ? -2.021 14.405 0.771 1.00 95.38 ? 87 LEU A CG 1 P68082 UNP 87 L +ATOM 681 C CD1 . LEU A 1 87 ? -3.426 14.680 0.247 1.00 95.38 ? 87 LEU A CD1 1 P68082 UNP 87 L +ATOM 682 C CD2 . LEU A 1 87 ? -1.668 12.978 0.373 1.00 95.38 ? 87 LEU A CD2 1 P68082 UNP 87 L +ATOM 683 N N . LYS A 1 88 ? 1.491 17.452 -0.031 1.00 95.19 ? 88 LYS A N 1 P68082 UNP 88 K +ATOM 684 C CA . LYS A 1 88 ? 2.164 18.417 -0.915 1.00 95.19 ? 88 LYS A CA 1 P68082 UNP 88 K +ATOM 685 C C . LYS A 1 88 ? 3.509 17.922 -1.489 1.00 95.19 ? 88 LYS A C 1 P68082 UNP 88 K +ATOM 686 C CB . LYS A 1 88 ? 2.261 19.766 -0.189 1.00 95.19 ? 88 LYS A CB 1 P68082 UNP 88 K +ATOM 687 O O . LYS A 1 88 ? 3.653 17.933 -2.715 1.00 95.19 ? 88 LYS A O 1 P68082 UNP 88 K +ATOM 688 C CG . LYS A 1 88 ? 2.777 20.878 -1.112 1.00 95.19 ? 88 LYS A CG 1 P68082 UNP 88 K +ATOM 689 C CD . LYS A 1 88 ? 2.761 22.220 -0.375 1.00 95.19 ? 88 LYS A CD 1 P68082 UNP 88 K +ATOM 690 C CE . LYS A 1 88 ? 3.215 23.341 -1.315 1.00 95.19 ? 88 LYS A CE 1 P68082 UNP 88 K +ATOM 691 N NZ . LYS A 1 88 ? 3.138 24.664 -0.648 1.00 95.19 ? 88 LYS A NZ 1 P68082 UNP 88 K +ATOM 692 N N . PRO A 1 89 ? 4.497 17.466 -0.689 1.00 96.19 ? 89 PRO A N 1 P68082 UNP 89 P +ATOM 693 C CA . PRO A 1 89 ? 5.758 16.954 -1.238 1.00 96.19 ? 89 PRO A CA 1 P68082 UNP 89 P +ATOM 694 C C . PRO A 1 89 ? 5.583 15.640 -2.017 1.00 96.19 ? 89 PRO A C 1 P68082 UNP 89 P +ATOM 695 C CB . PRO A 1 89 ? 6.677 16.774 -0.023 1.00 96.19 ? 89 PRO A CB 1 P68082 UNP 89 P +ATOM 696 O O . PRO A 1 89 ? 6.287 15.401 -3.007 1.00 96.19 ? 89 PRO A O 1 P68082 UNP 89 P +ATOM 697 C CG . PRO A 1 89 ? 5.710 16.544 1.138 1.00 96.19 ? 89 PRO A CG 1 P68082 UNP 89 P +ATOM 698 C CD . PRO A 1 89 ? 4.530 17.436 0.770 1.00 96.19 ? 89 PRO A CD 1 P68082 UNP 89 P +ATOM 699 N N . LEU A 1 90 ? 4.633 14.795 -1.607 1.00 96.56 ? 90 LEU A N 1 P68082 UNP 90 L +ATOM 700 C CA . LEU A 1 90 ? 4.351 13.534 -2.286 1.00 96.56 ? 90 LEU A CA 1 P68082 UNP 90 L +ATOM 701 C C . LEU A 1 90 ? 3.775 13.788 -3.686 1.00 96.56 ? 90 LEU A C 1 P68082 UNP 90 L +ATOM 702 C CB . LEU A 1 90 ? 3.420 12.686 -1.404 1.00 96.56 ? 90 LEU A CB 1 P68082 UNP 90 L +ATOM 703 O O . LEU A 1 90 ? 4.328 13.297 -4.669 1.00 96.56 ? 90 LEU A O 1 P68082 UNP 90 L +ATOM 704 C CG . LEU A 1 90 ? 3.235 11.248 -1.921 1.00 96.56 ? 90 LEU A CG 1 P68082 UNP 90 L +ATOM 705 C CD1 . LEU A 1 90 ? 4.523 10.430 -1.809 1.00 96.56 ? 90 LEU A CD1 1 P68082 UNP 90 L +ATOM 706 C CD2 . LEU A 1 90 ? 2.167 10.547 -1.090 1.00 96.56 ? 90 LEU A CD2 1 P68082 UNP 90 L +ATOM 707 N N . ALA A 1 91 ? 2.751 14.639 -3.783 1.00 96.69 ? 91 ALA A N 1 P68082 UNP 91 A +ATOM 708 C CA . ALA A 1 91 ? 2.143 15.048 -5.042 1.00 96.69 ? 91 ALA A CA 1 P68082 UNP 91 A +ATOM 709 C C . ALA A 1 91 ? 3.167 15.710 -5.972 1.00 96.69 ? 91 ALA A C 1 P68082 UNP 91 A +ATOM 710 C CB . ALA A 1 91 ? 0.976 15.998 -4.750 1.00 96.69 ? 91 ALA A CB 1 P68082 UNP 91 A +ATOM 711 O O . ALA A 1 91 ? 3.267 15.341 -7.140 1.00 96.69 ? 91 ALA A O 1 P68082 UNP 91 A +ATOM 712 N N . GLN A 1 92 ? 3.990 16.626 -5.447 1.00 96.88 ? 92 GLN A N 1 P68082 UNP 92 Q +ATOM 713 C CA . GLN A 1 92 ? 5.039 17.288 -6.222 1.00 96.88 ? 92 GLN A CA 1 P68082 UNP 92 Q +ATOM 714 C C . GLN A 1 92 ? 5.994 16.276 -6.861 1.00 96.88 ? 92 GLN A C 1 P68082 UNP 92 Q +ATOM 715 C CB . GLN A 1 92 ? 5.799 18.266 -5.312 1.00 96.88 ? 92 GLN A CB 1 P68082 UNP 92 Q +ATOM 716 O O . GLN A 1 92 ? 6.196 16.287 -8.075 1.00 96.88 ? 92 GLN A O 1 P68082 UNP 92 Q +ATOM 717 C CG . GLN A 1 92 ? 6.867 19.076 -6.063 1.00 96.88 ? 92 GLN A CG 1 P68082 UNP 92 Q +ATOM 718 C CD . GLN A 1 92 ? 6.261 20.085 -7.027 1.00 96.88 ? 92 GLN A CD 1 P68082 UNP 92 Q +ATOM 719 N NE2 . GLN A 1 92 ? 6.678 20.117 -8.269 1.00 96.88 ? 92 GLN A NE2 1 P68082 UNP 92 Q +ATOM 720 O OE1 . GLN A 1 92 ? 5.407 20.872 -6.672 1.00 96.88 ? 92 GLN A OE1 1 P68082 UNP 92 Q +ATOM 721 N N . SER A 1 93 ? 6.576 15.383 -6.057 1.00 97.12 ? 93 SER A N 1 P68082 UNP 93 S +ATOM 722 C CA . SER A 1 93 ? 7.541 14.400 -6.558 1.00 97.12 ? 93 SER A CA 1 P68082 UNP 93 S +ATOM 723 C C . SER A 1 93 ? 6.910 13.431 -7.561 1.00 97.12 ? 93 SER A C 1 P68082 UNP 93 S +ATOM 724 C CB . SER A 1 93 ? 8.193 13.640 -5.398 1.00 97.12 ? 93 SER A CB 1 P68082 UNP 93 S +ATOM 725 O O . SER A 1 93 ? 7.494 13.173 -8.618 1.00 97.12 ? 93 SER A O 1 P68082 UNP 93 S +ATOM 726 O OG . SER A 1 93 ? 7.235 12.946 -4.624 1.00 97.12 ? 93 SER A OG 1 P68082 UNP 93 S +ATOM 727 N N . HIS A 1 94 ? 5.710 12.927 -7.277 1.00 97.69 ? 94 HIS A N 1 P68082 UNP 94 H +ATOM 728 C CA . HIS A 1 94 ? 5.068 11.928 -8.123 1.00 97.69 ? 94 HIS A CA 1 P68082 UNP 94 H +ATOM 729 C C . HIS A 1 94 ? 4.531 12.525 -9.437 1.00 97.69 ? 94 HIS A C 1 P68082 UNP 94 H +ATOM 730 C CB . HIS A 1 94 ? 4.027 11.145 -7.320 1.00 97.69 ? 94 HIS A CB 1 P68082 UNP 94 H +ATOM 731 O O . HIS A 1 94 ? 4.633 11.867 -10.475 1.00 97.69 ? 94 HIS A O 1 P68082 UNP 94 H +ATOM 732 C CG . HIS A 1 94 ? 4.604 10.201 -6.300 1.00 97.69 ? 94 HIS A CG 1 P68082 UNP 94 H +ATOM 733 C CD2 . HIS A 1 94 ? 4.308 8.868 -6.191 1.00 97.69 ? 94 HIS A CD2 1 P68082 UNP 94 H +ATOM 734 N ND1 . HIS A 1 94 ? 5.552 10.485 -5.342 1.00 97.69 ? 94 HIS A ND1 1 P68082 UNP 94 H +ATOM 735 C CE1 . HIS A 1 94 ? 5.830 9.346 -4.689 1.00 97.69 ? 94 HIS A CE1 1 P68082 UNP 94 H +ATOM 736 N NE2 . HIS A 1 94 ? 5.098 8.333 -5.172 1.00 97.69 ? 94 HIS A NE2 1 P68082 UNP 94 H +ATOM 737 N N . ALA A 1 95 ? 4.106 13.794 -9.445 1.00 96.94 ? 95 ALA A N 1 P68082 UNP 95 A +ATOM 738 C CA . ALA A 1 95 ? 3.692 14.512 -10.654 1.00 96.94 ? 95 ALA A CA 1 P68082 UNP 95 A +ATOM 739 C C . ALA A 1 95 ? 4.871 14.987 -11.515 1.00 96.94 ? 95 ALA A C 1 P68082 UNP 95 A +ATOM 740 C CB . ALA A 1 95 ? 2.861 15.735 -10.249 1.00 96.94 ? 95 ALA A CB 1 P68082 UNP 95 A +ATOM 741 O O . ALA A 1 95 ? 4.884 14.814 -12.738 1.00 96.94 ? 95 ALA A O 1 P68082 UNP 95 A +ATOM 742 N N . THR A 1 96 ? 5.869 15.648 -10.918 1.00 95.44 ? 96 THR A N 1 P68082 UNP 96 T +ATOM 743 C CA . THR A 1 96 ? 6.874 16.372 -11.714 1.00 95.44 ? 96 THR A CA 1 P68082 UNP 96 T +ATOM 744 C C . THR A 1 96 ? 8.124 15.562 -11.992 1.00 95.44 ? 96 THR A C 1 P68082 UNP 96 T +ATOM 745 C CB . THR A 1 96 ? 7.217 17.761 -11.166 1.00 95.44 ? 96 THR A CB 1 P68082 UNP 96 T +ATOM 746 O O . THR A 1 96 ? 8.692 15.720 -13.070 1.00 95.44 ? 96 THR A O 1 P68082 UNP 96 T +ATOM 747 C CG2 . THR A 1 96 ? 5.950 18.594 -10.976 1.00 95.44 ? 96 THR A CG2 1 P68082 UNP 96 T +ATOM 748 O OG1 . THR A 1 96 ? 7.932 17.711 -9.953 1.00 95.44 ? 96 THR A OG1 1 P68082 UNP 96 T +ATOM 749 N N . LYS A 1 97 ? 8.524 14.676 -11.074 1.00 95.81 ? 97 LYS A N 1 P68082 UNP 97 K +ATOM 750 C CA . LYS A 1 97 ? 9.736 13.859 -11.213 1.00 95.81 ? 97 LYS A CA 1 P68082 UNP 97 K +ATOM 751 C C . LYS A 1 97 ? 9.426 12.450 -11.701 1.00 95.81 ? 97 LYS A C 1 P68082 UNP 97 K +ATOM 752 C CB . LYS A 1 97 ? 10.506 13.871 -9.885 1.00 95.81 ? 97 LYS A CB 1 P68082 UNP 97 K +ATOM 753 O O . LYS A 1 97 ? 9.986 12.020 -12.700 1.00 95.81 ? 97 LYS A O 1 P68082 UNP 97 K +ATOM 754 C CG . LYS A 1 97 ? 11.823 13.092 -9.968 1.00 95.81 ? 97 LYS A CG 1 P68082 UNP 97 K +ATOM 755 C CD . LYS A 1 97 ? 12.557 13.164 -8.626 1.00 95.81 ? 97 LYS A CD 1 P68082 UNP 97 K +ATOM 756 C CE . LYS A 1 97 ? 13.869 12.382 -8.714 1.00 95.81 ? 97 LYS A CE 1 P68082 UNP 97 K +ATOM 757 N NZ . LYS A 1 97 ? 14.626 12.455 -7.441 1.00 95.81 ? 97 LYS A NZ 1 P68082 UNP 97 K +ATOM 758 N N . HIS A 1 98 ? 8.547 11.738 -11.002 1.00 96.25 ? 98 HIS A N 1 P68082 UNP 98 H +ATOM 759 C CA . HIS A 1 98 ? 8.316 10.314 -11.263 1.00 96.25 ? 98 HIS A CA 1 P68082 UNP 98 H +ATOM 760 C C . HIS A 1 98 ? 7.254 10.055 -12.341 1.00 96.25 ? 98 HIS A C 1 P68082 UNP 98 H +ATOM 761 C CB . HIS A 1 98 ? 8.004 9.614 -9.937 1.00 96.25 ? 98 HIS A CB 1 P68082 UNP 98 H +ATOM 762 O O . HIS A 1 98 ? 7.214 8.964 -12.906 1.00 96.25 ? 98 HIS A O 1 P68082 UNP 98 H +ATOM 763 C CG . HIS A 1 98 ? 9.080 9.810 -8.903 1.00 96.25 ? 98 HIS A CG 1 P68082 UNP 98 H +ATOM 764 C CD2 . HIS A 1 98 ? 8.966 10.435 -7.690 1.00 96.25 ? 98 HIS A CD2 1 P68082 UNP 98 H +ATOM 765 N ND1 . HIS A 1 98 ? 10.382 9.393 -9.029 1.00 96.25 ? 98 HIS A ND1 1 P68082 UNP 98 H +ATOM 766 C CE1 . HIS A 1 98 ? 11.037 9.751 -7.915 1.00 96.25 ? 98 HIS A CE1 1 P68082 UNP 98 H +ATOM 767 N NE2 . HIS A 1 98 ? 10.231 10.429 -7.085 1.00 96.25 ? 98 HIS A NE2 1 P68082 UNP 98 H +ATOM 768 N N . LYS A 1 99 ? 6.424 11.060 -12.665 1.00 95.75 ? 99 LYS A N 1 P68082 UNP 99 K +ATOM 769 C CA . LYS A 1 99 ? 5.370 10.979 -13.692 1.00 95.75 ? 99 LYS A CA 1 P68082 UNP 99 K +ATOM 770 C C . LYS A 1 99 ? 4.471 9.757 -13.465 1.00 95.75 ? 99 LYS A C 1 P68082 UNP 99 K +ATOM 771 C CB . LYS A 1 99 ? 5.997 11.018 -15.106 1.00 95.75 ? 99 LYS A CB 1 P68082 UNP 99 K +ATOM 772 O O . LYS A 1 99 ? 4.264 8.947 -14.378 1.00 95.75 ? 99 LYS A O 1 P68082 UNP 99 K +ATOM 773 C CG . LYS A 1 99 ? 6.876 12.245 -15.397 1.00 95.75 ? 99 LYS A CG 1 P68082 UNP 99 K +ATOM 774 C CD . LYS A 1 99 ? 6.028 13.507 -15.557 1.00 95.75 ? 99 LYS A CD 1 P68082 UNP 99 K +ATOM 775 C CE . LYS A 1 99 ? 6.909 14.755 -15.546 1.00 95.75 ? 99 LYS A CE 1 P68082 UNP 99 K +ATOM 776 N NZ . LYS A 1 99 ? 6.090 15.952 -15.252 1.00 95.75 ? 99 LYS A NZ 1 P68082 UNP 99 K +ATOM 777 N N . ILE A 1 100 ? 4.011 9.597 -12.223 1.00 97.56 ? 100 ILE A N 1 P68082 UNP 100 I +ATOM 778 C CA . ILE A 1 100 ? 3.153 8.489 -11.798 1.00 97.56 ? 100 ILE A CA 1 P68082 UNP 100 I +ATOM 779 C C . ILE A 1 100 ? 1.700 8.883 -12.052 1.00 97.56 ? 100 ILE A C 1 P68082 UNP 100 I +ATOM 780 C CB . ILE A 1 100 ? 3.367 8.133 -10.311 1.00 97.56 ? 100 ILE A CB 1 P68082 UNP 100 I +ATOM 781 O O . ILE A 1 100 ? 1.241 9.827 -11.407 1.00 97.56 ? 100 ILE A O 1 P68082 UNP 100 I +ATOM 782 C CG1 . ILE A 1 100 ? 4.840 7.831 -9.980 1.00 97.56 ? 100 ILE A CG1 1 P68082 UNP 100 I +ATOM 783 C CG2 . ILE A 1 100 ? 2.478 6.947 -9.899 1.00 97.56 ? 100 ILE A CG2 1 P68082 UNP 100 I +ATOM 784 C CD1 . ILE A 1 100 ? 5.490 6.708 -10.799 1.00 97.56 ? 100 ILE A CD1 1 P68082 UNP 100 I +ATOM 785 N N . PRO A 1 101 ? 0.986 8.197 -12.960 1.00 96.62 ? 101 PRO A N 1 P68082 UNP 101 P +ATOM 786 C CA . PRO A 1 101 ? -0.417 8.488 -13.216 1.00 96.62 ? 101 PRO A CA 1 P68082 UNP 101 P +ATOM 787 C C . PRO A 1 101 ? -1.298 8.105 -12.020 1.00 96.62 ? 101 PRO A C 1 P68082 UNP 101 P +ATOM 788 C CB . PRO A 1 101 ? -0.768 7.687 -14.475 1.00 96.62 ? 101 PRO A CB 1 P68082 UNP 101 P +ATOM 789 O O . PRO A 1 101 ? -0.964 7.172 -11.281 1.00 96.62 ? 101 PRO A O 1 P68082 UNP 101 P +ATOM 790 C CG . PRO A 1 101 ? 0.163 6.483 -14.398 1.00 96.62 ? 101 PRO A CG 1 P68082 UNP 101 P +ATOM 791 C CD . PRO A 1 101 ? 1.424 7.065 -13.767 1.00 96.62 ? 101 PRO A CD 1 P68082 UNP 101 P +ATOM 792 N N . ILE A 1 102 ? -2.454 8.756 -11.857 1.00 96.69 ? 102 ILE A N 1 P68082 UNP 102 I +ATOM 793 C CA . ILE A 1 102 ? -3.419 8.415 -10.791 1.00 96.69 ? 102 ILE A CA 1 P68082 UNP 102 I +ATOM 794 C C . ILE A 1 102 ? -3.839 6.946 -10.876 1.00 96.69 ? 102 ILE A C 1 P68082 UNP 102 I +ATOM 795 C CB . ILE A 1 102 ? -4.646 9.356 -10.829 1.00 96.69 ? 102 ILE A CB 1 P68082 UNP 102 I +ATOM 796 O O . ILE A 1 102 ? -3.992 6.289 -9.847 1.00 96.69 ? 102 ILE A O 1 P68082 UNP 102 I +ATOM 797 C CG1 . ILE A 1 102 ? -4.264 10.814 -10.497 1.00 96.69 ? 102 ILE A CG1 1 P68082 UNP 102 I +ATOM 798 C CG2 . ILE A 1 102 ? -5.768 8.894 -9.879 1.00 96.69 ? 102 ILE A CG2 1 P68082 UNP 102 I +ATOM 799 C CD1 . ILE A 1 102 ? -3.617 11.041 -9.124 1.00 96.69 ? 102 ILE A CD1 1 P68082 UNP 102 I +ATOM 800 N N . LYS A 1 103 ? -3.901 6.386 -12.091 1.00 97.19 ? 103 LYS A N 1 P68082 UNP 103 K +ATOM 801 C CA . LYS A 1 103 ? -4.211 4.968 -12.302 1.00 97.19 ? 103 LYS A CA 1 P68082 UNP 103 K +ATOM 802 C C . LYS A 1 103 ? -3.260 4.023 -11.556 1.00 97.19 ? 103 LYS A C 1 P68082 UNP 103 K +ATOM 803 C CB . LYS A 1 103 ? -4.230 4.669 -13.816 1.00 97.19 ? 103 LYS A CB 1 P68082 UNP 103 K +ATOM 804 O O . LYS A 1 103 ? -3.686 2.987 -11.060 1.00 97.19 ? 103 LYS A O 1 P68082 UNP 103 K +ATOM 805 C CG . LYS A 1 103 ? -4.747 3.263 -14.179 1.00 97.19 ? 103 LYS A CG 1 P68082 UNP 103 K +ATOM 806 C CD . LYS A 1 103 ? -6.140 3.029 -13.585 1.00 97.19 ? 103 LYS A CD 1 P68082 UNP 103 K +ATOM 807 C CE . LYS A 1 103 ? -6.784 1.698 -13.949 1.00 97.19 ? 103 LYS A CE 1 P68082 UNP 103 K +ATOM 808 N NZ . LYS A 1 103 ? -8.040 1.563 -13.170 1.00 97.19 ? 103 LYS A NZ 1 P68082 UNP 103 K +ATOM 809 N N . TYR A 1 104 ? -1.985 4.384 -11.414 1.00 98.06 ? 104 TYR A N 1 P68082 UNP 104 Y +ATOM 810 C CA . TYR A 1 104 ? -1.021 3.554 -10.680 1.00 98.06 ? 104 TYR A CA 1 P68082 UNP 104 Y +ATOM 811 C C . TYR A 1 104 ? -1.205 3.676 -9.161 1.00 98.06 ? 104 TYR A C 1 P68082 UNP 104 Y +ATOM 812 C CB . TYR A 1 104 ? 0.408 3.917 -11.103 1.00 98.06 ? 104 TYR A CB 1 P68082 UNP 104 Y +ATOM 813 O O . TYR A 1 104 ? -0.886 2.741 -8.426 1.00 98.06 ? 104 TYR A O 1 P68082 UNP 104 Y +ATOM 814 C CG . TYR A 1 104 ? 0.862 3.471 -12.488 1.00 98.06 ? 104 TYR A CG 1 P68082 UNP 104 Y +ATOM 815 C CD1 . TYR A 1 104 ? -0.039 2.997 -13.471 1.00 98.06 ? 104 TYR A CD1 1 P68082 UNP 104 Y +ATOM 816 C CD2 . TYR A 1 104 ? 2.242 3.495 -12.773 1.00 98.06 ? 104 TYR A CD2 1 P68082 UNP 104 Y +ATOM 817 C CE1 . TYR A 1 104 ? 0.433 2.584 -14.730 1.00 98.06 ? 104 TYR A CE1 1 P68082 UNP 104 Y +ATOM 818 C CE2 . TYR A 1 104 ? 2.717 3.038 -14.017 1.00 98.06 ? 104 TYR A CE2 1 P68082 UNP 104 Y +ATOM 819 O OH . TYR A 1 104 ? 2.288 2.149 -16.192 1.00 98.06 ? 104 TYR A OH 1 P68082 UNP 104 Y +ATOM 820 C CZ . TYR A 1 104 ? 1.814 2.590 -15.000 1.00 98.06 ? 104 TYR A CZ 1 P68082 UNP 104 Y +ATOM 821 N N . LEU A 1 105 ? -1.767 4.793 -8.683 1.00 97.81 ? 105 LEU A N 1 P68082 UNP 105 L +ATOM 822 C CA . LEU A 1 105 ? -2.168 4.936 -7.283 1.00 97.81 ? 105 LEU A CA 1 P68082 UNP 105 L +ATOM 823 C C . LEU A 1 105 ? -3.396 4.073 -6.954 1.00 97.81 ? 105 LEU A C 1 P68082 UNP 105 L +ATOM 824 C CB . LEU A 1 105 ? -2.416 6.408 -6.920 1.00 97.81 ? 105 LEU A CB 1 P68082 UNP 105 L +ATOM 825 O O . LEU A 1 105 ? -3.529 3.614 -5.820 1.00 97.81 ? 105 LEU A O 1 P68082 UNP 105 L +ATOM 826 C CG . LEU A 1 105 ? -1.234 7.357 -7.183 1.00 97.81 ? 105 LEU A CG 1 P68082 UNP 105 L +ATOM 827 C CD1 . LEU A 1 105 ? -1.616 8.763 -6.730 1.00 97.81 ? 105 LEU A CD1 1 P68082 UNP 105 L +ATOM 828 C CD2 . LEU A 1 105 ? 0.036 6.946 -6.432 1.00 97.81 ? 105 LEU A CD2 1 P68082 UNP 105 L +ATOM 829 N N . GLU A 1 106 ? -4.281 3.816 -7.923 1.00 97.94 ? 106 GLU A N 1 P68082 UNP 106 E +ATOM 830 C CA . GLU A 1 106 ? -5.354 2.819 -7.776 1.00 97.94 ? 106 GLU A CA 1 P68082 UNP 106 E +ATOM 831 C C . GLU A 1 106 ? -4.763 1.414 -7.620 1.00 97.94 ? 106 GLU A C 1 P68082 UNP 106 E +ATOM 832 C CB . GLU A 1 106 ? -6.335 2.861 -8.959 1.00 97.94 ? 106 GLU A CB 1 P68082 UNP 106 E +ATOM 833 O O . GLU A 1 106 ? -5.061 0.740 -6.639 1.00 97.94 ? 106 GLU A O 1 P68082 UNP 106 E +ATOM 834 C CG . GLU A 1 106 ? -7.096 4.189 -9.075 1.00 97.94 ? 106 GLU A CG 1 P68082 UNP 106 E +ATOM 835 C CD . GLU A 1 106 ? -7.928 4.298 -10.362 1.00 97.94 ? 106 GLU A CD 1 P68082 UNP 106 E +ATOM 836 O OE1 . GLU A 1 106 ? -8.385 5.425 -10.640 1.00 97.94 ? 106 GLU A OE1 1 P68082 UNP 106 E +ATOM 837 O OE2 . GLU A 1 106 ? -8.083 3.286 -11.095 1.00 97.94 ? 106 GLU A OE2 1 P68082 UNP 106 E +ATOM 838 N N . PHE A 1 107 ? -3.833 1.018 -8.494 1.00 98.56 ? 107 PHE A N 1 P68082 UNP 107 F +ATOM 839 C CA . PHE A 1 107 ? -3.205 -0.309 -8.437 1.00 98.56 ? 107 PHE A CA 1 P68082 UNP 107 F +ATOM 840 C C . PHE A 1 107 ? -2.483 -0.587 -7.117 1.00 98.56 ? 107 PHE A C 1 P68082 UNP 107 F +ATOM 841 C CB . PHE A 1 107 ? -2.224 -0.452 -9.607 1.00 98.56 ? 107 PHE A CB 1 P68082 UNP 107 F +ATOM 842 O O . PHE A 1 107 ? -2.638 -1.663 -6.538 1.00 98.56 ? 107 PHE A O 1 P68082 UNP 107 F +ATOM 843 C CG . PHE A 1 107 ? -2.817 -0.363 -11.001 1.00 98.56 ? 107 PHE A CG 1 P68082 UNP 107 F +ATOM 844 C CD1 . PHE A 1 107 ? -4.170 -0.676 -11.248 1.00 98.56 ? 107 PHE A CD1 1 P68082 UNP 107 F +ATOM 845 C CD2 . PHE A 1 107 ? -1.972 -0.048 -12.081 1.00 98.56 ? 107 PHE A CD2 1 P68082 UNP 107 F +ATOM 846 C CE1 . PHE A 1 107 ? -4.666 -0.680 -12.561 1.00 98.56 ? 107 PHE A CE1 1 P68082 UNP 107 F +ATOM 847 C CE2 . PHE A 1 107 ? -2.470 -0.049 -13.395 1.00 98.56 ? 107 PHE A CE2 1 P68082 UNP 107 F +ATOM 848 C CZ . PHE A 1 107 ? -3.816 -0.368 -13.636 1.00 98.56 ? 107 PHE A CZ 1 P68082 UNP 107 F +ATOM 849 N N . ILE A 1 108 ? -1.718 0.378 -6.593 1.00 98.56 ? 108 ILE A N 1 P68082 UNP 108 I +ATOM 850 C CA . ILE A 1 108 ? -1.079 0.193 -5.283 1.00 98.56 ? 108 ILE A CA 1 P68082 UNP 108 I +ATOM 851 C C . ILE A 1 108 ? -2.105 0.189 -4.141 1.00 98.56 ? 108 ILE A C 1 P68082 UNP 108 I +ATOM 852 C CB . ILE A 1 108 ? 0.069 1.196 -5.058 1.00 98.56 ? 108 ILE A CB 1 P68082 UNP 108 I +ATOM 853 O O . ILE A 1 108 ? -1.898 -0.511 -3.155 1.00 98.56 ? 108 ILE A O 1 P68082 UNP 108 I +ATOM 854 C CG1 . ILE A 1 108 ? 0.970 0.726 -3.896 1.00 98.56 ? 108 ILE A CG1 1 P68082 UNP 108 I +ATOM 855 C CG2 . ILE A 1 108 ? -0.457 2.615 -4.813 1.00 98.56 ? 108 ILE A CG2 1 P68082 UNP 108 I +ATOM 856 C CD1 . ILE A 1 108 ? 2.246 1.558 -3.728 1.00 98.56 ? 108 ILE A CD1 1 P68082 UNP 108 I +ATOM 857 N N . SER A 1 109 ? -3.229 0.907 -4.274 1.00 98.50 ? 109 SER A N 1 P68082 UNP 109 S +ATOM 858 C CA . SER A 1 109 ? -4.316 0.844 -3.286 1.00 98.50 ? 109 SER A CA 1 P68082 UNP 109 S +ATOM 859 C C . SER A 1 109 ? -4.914 -0.564 -3.218 1.00 98.50 ? 109 SER A C 1 P68082 UNP 109 S +ATOM 860 C CB . SER A 1 109 ? -5.437 1.843 -3.595 1.00 98.50 ? 109 SER A CB 1 P68082 UNP 109 S +ATOM 861 O O . SER A 1 109 ? -5.082 -1.106 -2.126 1.00 98.50 ? 109 SER A O 1 P68082 UNP 109 S +ATOM 862 O OG . SER A 1 109 ? -4.977 3.186 -3.611 1.00 98.50 ? 109 SER A OG 1 P68082 UNP 109 S +ATOM 863 N N . ASP A 1 110 ? -5.157 -1.184 -4.374 1.00 98.44 ? 110 ASP A N 1 P68082 UNP 110 D +ATOM 864 C CA . ASP A 1 110 ? -5.661 -2.557 -4.462 1.00 98.44 ? 110 ASP A CA 1 P68082 UNP 110 D +ATOM 865 C C . ASP A 1 110 ? -4.645 -3.567 -3.909 1.00 98.44 ? 110 ASP A C 1 P68082 UNP 110 D +ATOM 866 C CB . ASP A 1 110 ? -6.011 -2.891 -5.922 1.00 98.44 ? 110 ASP A CB 1 P68082 UNP 110 D +ATOM 867 O O . ASP A 1 110 ? -5.013 -4.492 -3.180 1.00 98.44 ? 110 ASP A O 1 P68082 UNP 110 D +ATOM 868 C CG . ASP A 1 110 ? -7.190 -2.086 -6.482 1.00 98.44 ? 110 ASP A CG 1 P68082 UNP 110 D +ATOM 869 O OD1 . ASP A 1 110 ? -7.968 -1.529 -5.673 1.00 98.44 ? 110 ASP A OD1 1 P68082 UNP 110 D +ATOM 870 O OD2 . ASP A 1 110 ? -7.317 -2.058 -7.727 1.00 98.44 ? 110 ASP A OD2 1 P68082 UNP 110 D +ATOM 871 N N . ALA A 1 111 ? -3.350 -3.365 -4.185 1.00 98.69 ? 111 ALA A N 1 P68082 UNP 111 A +ATOM 872 C CA . ALA A 1 111 ? -2.279 -4.180 -3.616 1.00 98.69 ? 111 ALA A CA 1 P68082 UNP 111 A +ATOM 873 C C . ALA A 1 111 ? -2.234 -4.086 -2.080 1.00 98.69 ? 111 ALA A C 1 P68082 UNP 111 A +ATOM 874 C CB . ALA A 1 111 ? -0.942 -3.774 -4.250 1.00 98.69 ? 111 ALA A CB 1 P68082 UNP 111 A +ATOM 875 O O . ALA A 1 111 ? -2.108 -5.113 -1.412 1.00 98.69 ? 111 ALA A O 1 P68082 UNP 111 A +ATOM 876 N N . ILE A 1 112 ? -2.396 -2.885 -1.510 1.00 98.69 ? 112 ILE A N 1 P68082 UNP 112 I +ATOM 877 C CA . ILE A 1 112 ? -2.486 -2.683 -0.056 1.00 98.69 ? 112 ILE A CA 1 P68082 UNP 112 I +ATOM 878 C C . ILE A 1 112 ? -3.683 -3.446 0.512 1.00 98.69 ? 112 ILE A C 1 P68082 UNP 112 I +ATOM 879 C CB . ILE A 1 112 ? -2.538 -1.177 0.295 1.00 98.69 ? 112 ILE A CB 1 P68082 UNP 112 I +ATOM 880 O O . ILE A 1 112 ? -3.508 -4.235 1.438 1.00 98.69 ? 112 ILE A O 1 P68082 UNP 112 I +ATOM 881 C CG1 . ILE A 1 112 ? -1.167 -0.524 0.013 1.00 98.69 ? 112 ILE A CG1 1 P68082 UNP 112 I +ATOM 882 C CG2 . ILE A 1 112 ? -2.925 -0.950 1.773 1.00 98.69 ? 112 ILE A CG2 1 P68082 UNP 112 I +ATOM 883 C CD1 . ILE A 1 112 ? -1.241 1.001 -0.113 1.00 98.69 ? 112 ILE A CD1 1 P68082 UNP 112 I +ATOM 884 N N . ILE A 1 113 ? -4.878 -3.266 -0.058 1.00 98.69 ? 113 ILE A N 1 P68082 UNP 113 I +ATOM 885 C CA . ILE A 1 113 ? -6.097 -3.952 0.398 1.00 98.69 ? 113 ILE A CA 1 P68082 UNP 113 I +ATOM 886 C C . ILE A 1 113 ? -5.909 -5.474 0.373 1.00 98.69 ? 113 ILE A C 1 P68082 UNP 113 I +ATOM 887 C CB . ILE A 1 113 ? -7.306 -3.500 -0.456 1.00 98.69 ? 113 ILE A CB 1 P68082 UNP 113 I +ATOM 888 O O . ILE A 1 113 ? -6.237 -6.148 1.349 1.00 98.69 ? 113 ILE A O 1 P68082 UNP 113 I +ATOM 889 C CG1 . ILE A 1 113 ? -7.669 -2.040 -0.100 1.00 98.69 ? 113 ILE A CG1 1 P68082 UNP 113 I +ATOM 890 C CG2 . ILE A 1 113 ? -8.529 -4.416 -0.250 1.00 98.69 ? 113 ILE A CG2 1 P68082 UNP 113 I +ATOM 891 C CD1 . ILE A 1 113 ? -8.644 -1.392 -1.090 1.00 98.69 ? 113 ILE A CD1 1 P68082 UNP 113 I +ATOM 892 N N . HIS A 1 114 ? -5.331 -6.013 -0.703 1.00 98.38 ? 114 HIS A N 1 P68082 UNP 114 H +ATOM 893 C CA . HIS A 1 114 ? -5.069 -7.446 -0.827 1.00 98.38 ? 114 HIS A CA 1 P68082 UNP 114 H +ATOM 894 C C . HIS A 1 114 ? -4.121 -7.953 0.267 1.00 98.38 ? 114 HIS A C 1 P68082 UNP 114 H +ATOM 895 C CB . HIS A 1 114 ? -4.495 -7.728 -2.222 1.00 98.38 ? 114 HIS A CB 1 P68082 UNP 114 H +ATOM 896 O O . HIS A 1 114 ? -4.401 -8.964 0.912 1.00 98.38 ? 114 HIS A O 1 P68082 UNP 114 H +ATOM 897 C CG . HIS A 1 114 ? -4.472 -9.192 -2.583 1.00 98.38 ? 114 HIS A CG 1 P68082 UNP 114 H +ATOM 898 C CD2 . HIS A 1 114 ? -3.820 -10.213 -1.939 1.00 98.38 ? 114 HIS A CD2 1 P68082 UNP 114 H +ATOM 899 N ND1 . HIS A 1 114 ? -5.155 -9.753 -3.634 1.00 98.38 ? 114 HIS A ND1 1 P68082 UNP 114 H +ATOM 900 C CE1 . HIS A 1 114 ? -4.935 -11.078 -3.615 1.00 98.38 ? 114 HIS A CE1 1 P68082 UNP 114 H +ATOM 901 N NE2 . HIS A 1 114 ? -4.109 -11.401 -2.615 1.00 98.38 ? 114 HIS A NE2 1 P68082 UNP 114 H +ATOM 902 N N . VAL A 1 115 ? -3.003 -7.258 0.495 1.00 98.44 ? 115 VAL A N 1 P68082 UNP 115 V +ATOM 903 C CA . VAL A 1 115 ? -2.016 -7.661 1.507 1.00 98.44 ? 115 VAL A CA 1 P68082 UNP 115 V +ATOM 904 C C . VAL A 1 115 ? -2.609 -7.589 2.914 1.00 98.44 ? 115 VAL A C 1 P68082 UNP 115 V +ATOM 905 C CB . VAL A 1 115 ? -0.726 -6.827 1.381 1.00 98.44 ? 115 VAL A CB 1 P68082 UNP 115 V +ATOM 906 O O . VAL A 1 115 ? -2.380 -8.501 3.707 1.00 98.44 ? 115 VAL A O 1 P68082 UNP 115 V +ATOM 907 C CG1 . VAL A 1 115 ? 0.249 -7.068 2.542 1.00 98.44 ? 115 VAL A CG1 1 P68082 UNP 115 V +ATOM 908 C CG2 . VAL A 1 115 ? 0.013 -7.207 0.091 1.00 98.44 ? 115 VAL A CG2 1 P68082 UNP 115 V +ATOM 909 N N . LEU A 1 116 ? -3.410 -6.564 3.220 1.00 98.50 ? 116 LEU A N 1 P68082 UNP 116 L +ATOM 910 C CA . LEU A 1 116 ? -4.100 -6.456 4.508 1.00 98.50 ? 116 LEU A CA 1 P68082 UNP 116 L +ATOM 911 C C . LEU A 1 116 ? -5.095 -7.597 4.718 1.00 98.50 ? 116 LEU A C 1 P68082 UNP 116 L +ATOM 912 C CB . LEU A 1 116 ? -4.821 -5.104 4.614 1.00 98.50 ? 116 LEU A CB 1 P68082 UNP 116 L +ATOM 913 O O . LEU A 1 116 ? -5.082 -8.216 5.779 1.00 98.50 ? 116 LEU A O 1 P68082 UNP 116 L +ATOM 914 C CG . LEU A 1 116 ? -3.893 -3.884 4.683 1.00 98.50 ? 116 LEU A CG 1 P68082 UNP 116 L +ATOM 915 C CD1 . LEU A 1 116 ? -4.731 -2.611 4.782 1.00 98.50 ? 116 LEU A CD1 1 P68082 UNP 116 L +ATOM 916 C CD2 . LEU A 1 116 ? -2.943 -3.934 5.870 1.00 98.50 ? 116 LEU A CD2 1 P68082 UNP 116 L +ATOM 917 N N . HIS A 1 117 ? -5.895 -7.923 3.701 1.00 97.88 ? 117 HIS A N 1 P68082 UNP 117 H +ATOM 918 C CA . HIS A 1 117 ? -6.833 -9.042 3.764 1.00 97.88 ? 117 HIS A CA 1 P68082 UNP 117 H +ATOM 919 C C . HIS A 1 117 ? -6.114 -10.380 3.982 1.00 97.88 ? 117 HIS A C 1 P68082 UNP 117 H +ATOM 920 C CB . HIS A 1 117 ? -7.670 -9.053 2.480 1.00 97.88 ? 117 HIS A CB 1 P68082 UNP 117 H +ATOM 921 O O . HIS A 1 117 ? -6.540 -11.190 4.801 1.00 97.88 ? 117 HIS A O 1 P68082 UNP 117 H +ATOM 922 C CG . HIS A 1 117 ? -8.787 -10.058 2.536 1.00 97.88 ? 117 HIS A CG 1 P68082 UNP 117 H +ATOM 923 C CD2 . HIS A 1 117 ? -8.779 -11.325 2.017 1.00 97.88 ? 117 HIS A CD2 1 P68082 UNP 117 H +ATOM 924 N ND1 . HIS A 1 117 ? -9.999 -9.880 3.162 1.00 97.88 ? 117 HIS A ND1 1 P68082 UNP 117 H +ATOM 925 C CE1 . HIS A 1 117 ? -10.704 -11.013 3.020 1.00 97.88 ? 117 HIS A CE1 1 P68082 UNP 117 H +ATOM 926 N NE2 . HIS A 1 117 ? -10.006 -11.923 2.321 1.00 97.88 ? 117 HIS A NE2 1 P68082 UNP 117 H +ATOM 927 N N . SER A 1 118 ? -4.988 -10.598 3.295 1.00 97.50 ? 118 SER A N 1 P68082 UNP 118 S +ATOM 928 C CA . SER A 1 118 ? -4.214 -11.835 3.423 1.00 97.50 ? 118 SER A CA 1 P68082 UNP 118 S +ATOM 929 C C . SER A 1 118 ? -3.485 -11.962 4.762 1.00 97.50 ? 118 SER A C 1 P68082 UNP 118 S +ATOM 930 C CB . SER A 1 118 ? -3.196 -11.937 2.287 1.00 97.50 ? 118 SER A CB 1 P68082 UNP 118 S +ATOM 931 O O . SER A 1 118 ? -3.387 -13.073 5.280 1.00 97.50 ? 118 SER A O 1 P68082 UNP 118 S +ATOM 932 O OG . SER A 1 118 ? -2.482 -13.155 2.388 1.00 97.50 ? 118 SER A OG 1 P68082 UNP 118 S +ATOM 933 N N . LYS A 1 119 ? -2.918 -10.873 5.297 1.00 97.62 ? 119 LYS A N 1 P68082 UNP 119 K +ATOM 934 C CA . LYS A 1 119 ? -2.099 -10.919 6.521 1.00 97.62 ? 119 LYS A CA 1 P68082 UNP 119 K +ATOM 935 C C . LYS A 1 119 ? -2.914 -10.752 7.799 1.00 97.62 ? 119 LYS A C 1 P68082 UNP 119 K +ATOM 936 C CB . LYS A 1 119 ? -0.962 -9.886 6.452 1.00 97.62 ? 119 LYS A CB 1 P68082 UNP 119 K +ATOM 937 O O . LYS A 1 119 ? -2.526 -11.309 8.821 1.00 97.62 ? 119 LYS A O 1 P68082 UNP 119 K +ATOM 938 C CG . LYS A 1 119 ? 0.160 -10.330 5.498 1.00 97.62 ? 119 LYS A CG 1 P68082 UNP 119 K +ATOM 939 C CD . LYS A 1 119 ? 1.323 -9.329 5.530 1.00 97.62 ? 119 LYS A CD 1 P68082 UNP 119 K +ATOM 940 C CE . LYS A 1 119 ? 2.524 -9.771 4.680 1.00 97.62 ? 119 LYS A CE 1 P68082 UNP 119 K +ATOM 941 N NZ . LYS A 1 119 ? 3.455 -10.655 5.425 1.00 97.62 ? 119 LYS A NZ 1 P68082 UNP 119 K +ATOM 942 N N . HIS A 1 120 ? -4.037 -10.036 7.741 1.00 97.75 ? 120 HIS A N 1 P68082 UNP 120 H +ATOM 943 C CA . HIS A 1 120 ? -4.847 -9.689 8.914 1.00 97.75 ? 120 HIS A CA 1 P68082 UNP 120 H +ATOM 944 C C . HIS A 1 120 ? -6.335 -10.023 8.734 1.00 97.75 ? 120 HIS A C 1 P68082 UNP 120 H +ATOM 945 C CB . HIS A 1 120 ? -4.635 -8.206 9.260 1.00 97.75 ? 120 HIS A CB 1 P68082 UNP 120 H +ATOM 946 O O . HIS A 1 120 ? -7.177 -9.173 9.021 1.00 97.75 ? 120 HIS A O 1 P68082 UNP 120 H +ATOM 947 C CG . HIS A 1 120 ? -3.191 -7.825 9.398 1.00 97.75 ? 120 HIS A CG 1 P68082 UNP 120 H +ATOM 948 C CD2 . HIS A 1 120 ? -2.517 -6.996 8.557 1.00 97.75 ? 120 HIS A CD2 1 P68082 UNP 120 H +ATOM 949 N ND1 . HIS A 1 120 ? -2.307 -8.335 10.349 1.00 97.75 ? 120 HIS A ND1 1 P68082 UNP 120 H +ATOM 950 C CE1 . HIS A 1 120 ? -1.113 -7.813 10.050 1.00 97.75 ? 120 HIS A CE1 1 P68082 UNP 120 H +ATOM 951 N NE2 . HIS A 1 120 ? -1.218 -6.990 8.997 1.00 97.75 ? 120 HIS A NE2 1 P68082 UNP 120 H +ATOM 952 N N . PRO A 1 121 ? -6.719 -11.242 8.305 1.00 96.38 ? 121 PRO A N 1 P68082 UNP 121 P +ATOM 953 C CA . PRO A 1 121 ? -8.124 -11.562 8.030 1.00 96.38 ? 121 PRO A CA 1 P68082 UNP 121 P +ATOM 954 C C . PRO A 1 121 ? -9.044 -11.384 9.252 1.00 96.38 ? 121 PRO A C 1 P68082 UNP 121 P +ATOM 955 C CB . PRO A 1 121 ? -8.113 -13.011 7.528 1.00 96.38 ? 121 PRO A CB 1 P68082 UNP 121 P +ATOM 956 O O . PRO A 1 121 ? -10.221 -11.076 9.091 1.00 96.38 ? 121 PRO A O 1 P68082 UNP 121 P +ATOM 957 C CG . PRO A 1 121 ? -6.839 -13.603 8.134 1.00 96.38 ? 121 PRO A CG 1 P68082 UNP 121 P +ATOM 958 C CD . PRO A 1 121 ? -5.880 -12.417 8.108 1.00 96.38 ? 121 PRO A CD 1 P68082 UNP 121 P +ATOM 959 N N . GLY A 1 122 ? -8.516 -11.533 10.476 1.00 96.25 ? 122 GLY A N 1 P68082 UNP 122 G +ATOM 960 C CA . GLY A 1 122 ? -9.269 -11.314 11.718 1.00 96.25 ? 122 GLY A CA 1 P68082 UNP 122 G +ATOM 961 C C . GLY A 1 122 ? -9.504 -9.841 12.080 1.00 96.25 ? 122 GLY A C 1 P68082 UNP 122 G +ATOM 962 O O . GLY A 1 122 ? -10.477 -9.541 12.763 1.00 96.25 ? 122 GLY A O 1 P68082 UNP 122 G +ATOM 963 N N . ASP A 1 123 ? -8.649 -8.929 11.607 1.00 96.31 ? 123 ASP A N 1 P68082 UNP 123 D +ATOM 964 C CA . ASP A 1 123 ? -8.741 -7.482 11.864 1.00 96.31 ? 123 ASP A CA 1 P68082 UNP 123 D +ATOM 965 C C . ASP A 1 123 ? -9.217 -6.696 10.618 1.00 96.31 ? 123 ASP A C 1 P68082 UNP 123 D +ATOM 966 C CB . ASP A 1 123 ? -7.383 -6.948 12.362 1.00 96.31 ? 123 ASP A CB 1 P68082 UNP 123 D +ATOM 967 O O . ASP A 1 123 ? -9.421 -5.485 10.686 1.00 96.31 ? 123 ASP A O 1 P68082 UNP 123 D +ATOM 968 C CG . ASP A 1 123 ? -6.893 -7.513 13.708 1.00 96.31 ? 123 ASP A CG 1 P68082 UNP 123 D +ATOM 969 O OD1 . ASP A 1 123 ? -7.426 -7.107 14.764 1.00 96.31 ? 123 ASP A OD1 1 P68082 UNP 123 D +ATOM 970 O OD2 . ASP A 1 123 ? -5.862 -8.225 13.725 1.00 96.31 ? 123 ASP A OD2 1 P68082 UNP 123 D +ATOM 971 N N . PHE A 1 124 ? -9.390 -7.365 9.470 1.00 98.06 ? 124 PHE A N 1 P68082 UNP 124 F +ATOM 972 C CA . PHE A 1 124 ? -9.696 -6.746 8.175 1.00 98.06 ? 124 PHE A CA 1 P68082 UNP 124 F +ATOM 973 C C . PHE A 1 124 ? -10.931 -7.361 7.496 1.00 98.06 ? 124 PHE A C 1 P68082 UNP 124 F +ATOM 974 C CB . PHE A 1 124 ? -8.435 -6.722 7.299 1.00 98.06 ? 124 PHE A CB 1 P68082 UNP 124 F +ATOM 975 O O . PHE A 1 124 ? -10.903 -7.770 6.333 1.00 98.06 ? 124 PHE A O 1 P68082 UNP 124 F +ATOM 976 C CG . PHE A 1 124 ? -8.444 -5.616 6.262 1.00 98.06 ? 124 PHE A CG 1 P68082 UNP 124 F +ATOM 977 C CD1 . PHE A 1 124 ? -8.466 -5.917 4.890 1.00 98.06 ? 124 PHE A CD1 1 P68082 UNP 124 F +ATOM 978 C CD2 . PHE A 1 124 ? -8.411 -4.272 6.675 1.00 98.06 ? 124 PHE A CD2 1 P68082 UNP 124 F +ATOM 979 C CE1 . PHE A 1 124 ? -8.389 -4.889 3.938 1.00 98.06 ? 124 PHE A CE1 1 P68082 UNP 124 F +ATOM 980 C CE2 . PHE A 1 124 ? -8.350 -3.240 5.724 1.00 98.06 ? 124 PHE A CE2 1 P68082 UNP 124 F +ATOM 981 C CZ . PHE A 1 124 ? -8.316 -3.549 4.353 1.00 98.06 ? 124 PHE A CZ 1 P68082 UNP 124 F +ATOM 982 N N . GLY A 1 125 ? -12.033 -7.427 8.251 1.00 96.94 ? 125 GLY A N 1 P68082 UNP 125 G +ATOM 983 C CA . GLY A 1 125 ? -13.357 -7.799 7.740 1.00 96.94 ? 125 GLY A CA 1 P68082 UNP 125 G +ATOM 984 C C . GLY A 1 125 ? -13.971 -6.741 6.808 1.00 96.94 ? 125 GLY A C 1 P68082 UNP 125 G +ATOM 985 O O . GLY A 1 125 ? -13.359 -5.713 6.522 1.00 96.94 ? 125 GLY A O 1 P68082 UNP 125 G +ATOM 986 N N . ALA A 1 126 ? -15.210 -6.971 6.356 1.00 97.62 ? 126 ALA A N 1 P68082 UNP 126 A +ATOM 987 C CA . ALA A 1 126 ? -15.877 -6.135 5.348 1.00 97.62 ? 126 ALA A CA 1 P68082 UNP 126 A +ATOM 988 C C . ALA A 1 126 ? -15.927 -4.638 5.714 1.00 97.62 ? 126 ALA A C 1 P68082 UNP 126 A +ATOM 989 C CB . ALA A 1 126 ? -17.287 -6.690 5.112 1.00 97.62 ? 126 ALA A CB 1 P68082 UNP 126 A +ATOM 990 O O . ALA A 1 126 ? -15.614 -3.795 4.873 1.00 97.62 ? 126 ALA A O 1 P68082 UNP 126 A +ATOM 991 N N . ASP A 1 127 ? -16.246 -4.309 6.969 1.00 97.25 ? 127 ASP A N 1 P68082 UNP 127 D +ATOM 992 C CA . ASP A 1 127 ? -16.327 -2.918 7.431 1.00 97.25 ? 127 ASP A CA 1 P68082 UNP 127 D +ATOM 993 C C . ASP A 1 127 ? -14.954 -2.232 7.428 1.00 97.25 ? 127 ASP A C 1 P68082 UNP 127 D +ATOM 994 C CB . ASP A 1 127 ? -16.937 -2.865 8.842 1.00 97.25 ? 127 ASP A CB 1 P68082 UNP 127 D +ATOM 995 O O . ASP A 1 127 ? -14.810 -1.116 6.926 1.00 97.25 ? 127 ASP A O 1 P68082 UNP 127 D +ATOM 996 C CG . ASP A 1 127 ? -18.399 -3.320 8.904 1.00 97.25 ? 127 ASP A CG 1 P68082 UNP 127 D +ATOM 997 O OD1 . ASP A 1 127 ? -19.066 -3.318 7.846 1.00 97.25 ? 127 ASP A OD1 1 P68082 UNP 127 D +ATOM 998 O OD2 . ASP A 1 127 ? -18.825 -3.681 10.021 1.00 97.25 ? 127 ASP A OD2 1 P68082 UNP 127 D +ATOM 999 N N . ALA A 1 128 ? -13.920 -2.915 7.930 1.00 98.19 ? 128 ALA A N 1 P68082 UNP 128 A +ATOM 1000 C CA . ALA A 1 128 ? -12.554 -2.396 7.953 1.00 98.19 ? 128 ALA A CA 1 P68082 UNP 128 A +ATOM 1001 C C . ALA A 1 128 ? -11.976 -2.248 6.537 1.00 98.19 ? 128 ALA A C 1 P68082 UNP 128 A +ATOM 1002 C CB . ALA A 1 128 ? -11.695 -3.310 8.832 1.00 98.19 ? 128 ALA A CB 1 P68082 UNP 128 A +ATOM 1003 O O . ALA A 1 128 ? -11.346 -1.233 6.226 1.00 98.19 ? 128 ALA A O 1 P68082 UNP 128 A +ATOM 1004 N N . GLN A 1 129 ? -12.250 -3.208 5.650 1.00 98.50 ? 129 GLN A N 1 P68082 UNP 129 Q +ATOM 1005 C CA . GLN A 1 129 ? -11.879 -3.123 4.240 1.00 98.50 ? 129 GLN A CA 1 P68082 UNP 129 Q +ATOM 1006 C C . GLN A 1 129 ? -12.597 -1.967 3.534 1.00 98.50 ? 129 GLN A C 1 P68082 UNP 129 Q +ATOM 1007 C CB . GLN A 1 129 ? -12.152 -4.473 3.562 1.00 98.50 ? 129 GLN A CB 1 P68082 UNP 129 Q +ATOM 1008 O O . GLN A 1 129 ? -11.961 -1.214 2.792 1.00 98.50 ? 129 GLN A O 1 P68082 UNP 129 Q +ATOM 1009 C CG . GLN A 1 129 ? -11.761 -4.439 2.077 1.00 98.50 ? 129 GLN A CG 1 P68082 UNP 129 Q +ATOM 1010 C CD . GLN A 1 129 ? -11.897 -5.791 1.387 1.00 98.50 ? 129 GLN A CD 1 P68082 UNP 129 Q +ATOM 1011 N NE2 . GLN A 1 129 ? -12.172 -5.807 0.101 1.00 98.50 ? 129 GLN A NE2 1 P68082 UNP 129 Q +ATOM 1012 O OE1 . GLN A 1 129 ? -11.749 -6.853 1.966 1.00 98.50 ? 129 GLN A OE1 1 P68082 UNP 129 Q +ATOM 1013 N N . GLY A 1 130 ? -13.897 -1.783 3.779 1.00 98.19 ? 130 GLY A N 1 P68082 UNP 130 G +ATOM 1014 C CA . GLY A 1 130 ? -14.668 -0.660 3.247 1.00 98.19 ? 130 GLY A CA 1 P68082 UNP 130 G +ATOM 1015 C C . GLY A 1 130 ? -14.118 0.688 3.716 1.00 98.19 ? 130 GLY A C 1 P68082 UNP 130 G +ATOM 1016 O O . GLY A 1 130 ? -13.909 1.589 2.901 1.00 98.19 ? 130 GLY A O 1 P68082 UNP 130 G +ATOM 1017 N N . ALA A 1 131 ? -13.799 0.809 5.007 1.00 98.44 ? 131 ALA A N 1 P68082 UNP 131 A +ATOM 1018 C CA . ALA A 1 131 ? -13.193 2.009 5.577 1.00 98.44 ? 131 ALA A CA 1 P68082 UNP 131 A +ATOM 1019 C C . ALA A 1 131 ? -11.807 2.303 4.975 1.00 98.44 ? 131 ALA A C 1 P68082 UNP 131 A +ATOM 1020 C CB . ALA A 1 131 ? -13.134 1.842 7.099 1.00 98.44 ? 131 ALA A CB 1 P68082 UNP 131 A +ATOM 1021 O O . ALA A 1 131 ? -11.542 3.431 4.557 1.00 98.44 ? 131 ALA A O 1 P68082 UNP 131 A +ATOM 1022 N N . MET A 1 132 ? -10.941 1.291 4.847 1.00 98.69 ? 132 MET A N 1 P68082 UNP 132 M +ATOM 1023 C CA . MET A 1 132 ? -9.630 1.442 4.203 1.00 98.69 ? 132 MET A CA 1 P68082 UNP 132 M +ATOM 1024 C C . MET A 1 132 ? -9.755 1.837 2.730 1.00 98.69 ? 132 MET A C 1 P68082 UNP 132 M +ATOM 1025 C CB . MET A 1 132 ? -8.830 0.146 4.372 1.00 98.69 ? 132 MET A CB 1 P68082 UNP 132 M +ATOM 1026 O O . MET A 1 132 ? -9.039 2.722 2.268 1.00 98.69 ? 132 MET A O 1 P68082 UNP 132 M +ATOM 1027 C CG . MET A 1 132 ? -7.415 0.238 3.783 1.00 98.69 ? 132 MET A CG 1 P68082 UNP 132 M +ATOM 1028 S SD . MET A 1 132 ? -6.345 1.517 4.506 1.00 98.69 ? 132 MET A SD 1 P68082 UNP 132 M +ATOM 1029 C CE . MET A 1 132 ? -6.004 0.778 6.126 1.00 98.69 ? 132 MET A CE 1 P68082 UNP 132 M +ATOM 1030 N N . THR A 1 133 ? -10.705 1.246 2.003 1.00 98.38 ? 133 THR A N 1 P68082 UNP 133 T +ATOM 1031 C CA . THR A 1 133 ? -10.974 1.598 0.602 1.00 98.38 ? 133 THR A CA 1 P68082 UNP 133 T +ATOM 1032 C C . THR A 1 133 ? -11.339 3.075 0.471 1.00 98.38 ? 133 THR A C 1 P68082 UNP 133 T +ATOM 1033 C CB . THR A 1 133 ? -12.088 0.723 0.012 1.00 98.38 ? 133 THR A CB 1 P68082 UNP 133 T +ATOM 1034 O O . THR A 1 133 ? -10.746 3.778 -0.347 1.00 98.38 ? 133 THR A O 1 P68082 UNP 133 T +ATOM 1035 C CG2 . THR A 1 133 ? -12.320 1.002 -1.472 1.00 98.38 ? 133 THR A CG2 1 P68082 UNP 133 T +ATOM 1036 O OG1 . THR A 1 133 ? -11.739 -0.637 0.128 1.00 98.38 ? 133 THR A OG1 1 P68082 UNP 133 T +ATOM 1037 N N . LYS A 1 134 ? -12.237 3.577 1.331 1.00 98.25 ? 134 LYS A N 1 P68082 UNP 134 K +ATOM 1038 C CA . LYS A 1 134 ? -12.605 5.001 1.368 1.00 98.25 ? 134 LYS A CA 1 P68082 UNP 134 K +ATOM 1039 C C . LYS A 1 134 ? -11.423 5.902 1.726 1.00 98.25 ? 134 LYS A C 1 P68082 UNP 134 K +ATOM 1040 C CB . LYS A 1 134 ? -13.738 5.230 2.374 1.00 98.25 ? 134 LYS A CB 1 P68082 UNP 134 K +ATOM 1041 O O . LYS A 1 134 ? -11.274 6.963 1.128 1.00 98.25 ? 134 LYS A O 1 P68082 UNP 134 K +ATOM 1042 C CG . LYS A 1 134 ? -15.089 4.684 1.896 1.00 98.25 ? 134 LYS A CG 1 P68082 UNP 134 K +ATOM 1043 C CD . LYS A 1 134 ? -16.128 4.950 2.988 1.00 98.25 ? 134 LYS A CD 1 P68082 UNP 134 K +ATOM 1044 C CE . LYS A 1 134 ? -17.491 4.359 2.635 1.00 98.25 ? 134 LYS A CE 1 P68082 UNP 134 K +ATOM 1045 N NZ . LYS A 1 134 ? -18.445 4.620 3.737 1.00 98.25 ? 134 LYS A NZ 1 P68082 UNP 134 K +ATOM 1046 N N . ALA A 1 135 ? -10.578 5.502 2.680 1.00 98.44 ? 135 ALA A N 1 P68082 UNP 135 A +ATOM 1047 C CA . ALA A 1 135 ? -9.397 6.281 3.063 1.00 98.44 ? 135 ALA A CA 1 P68082 UNP 135 A +ATOM 1048 C C . ALA A 1 135 ? -8.404 6.413 1.899 1.00 98.44 ? 135 ALA A C 1 P68082 UNP 135 A +ATOM 1049 C CB . ALA A 1 135 ? -8.729 5.633 4.281 1.00 98.44 ? 135 ALA A CB 1 P68082 UNP 135 A +ATOM 1050 O O . ALA A 1 135 ? -7.908 7.506 1.623 1.00 98.44 ? 135 ALA A O 1 P68082 UNP 135 A +ATOM 1051 N N . LEU A 1 136 ? -8.150 5.313 1.184 1.00 98.38 ? 136 LEU A N 1 P68082 UNP 136 L +ATOM 1052 C CA . LEU A 1 136 ? -7.279 5.305 0.009 1.00 98.38 ? 136 LEU A CA 1 P68082 UNP 136 L +ATOM 1053 C C . LEU A 1 136 ? -7.900 6.072 -1.167 1.00 98.38 ? 136 LEU A C 1 P68082 UNP 136 L +ATOM 1054 C CB . LEU A 1 136 ? -6.947 3.852 -0.372 1.00 98.38 ? 136 LEU A CB 1 P68082 UNP 136 L +ATOM 1055 O O . LEU A 1 136 ? -7.183 6.743 -1.902 1.00 98.38 ? 136 LEU A O 1 P68082 UNP 136 L +ATOM 1056 C CG . LEU A 1 136 ? -6.110 3.096 0.679 1.00 98.38 ? 136 LEU A CG 1 P68082 UNP 136 L +ATOM 1057 C CD1 . LEU A 1 136 ? -5.959 1.632 0.269 1.00 98.38 ? 136 LEU A CD1 1 P68082 UNP 136 L +ATOM 1058 C CD2 . LEU A 1 136 ? -4.709 3.687 0.851 1.00 98.38 ? 136 LEU A CD2 1 P68082 UNP 136 L +ATOM 1059 N N . GLU A 1 137 ? -9.222 6.031 -1.334 1.00 97.88 ? 137 GLU A N 1 P68082 UNP 137 E +ATOM 1060 C CA . GLU A 1 137 ? -9.924 6.846 -2.329 1.00 97.88 ? 137 GLU A CA 1 P68082 UNP 137 E +ATOM 1061 C C . GLU A 1 137 ? -9.818 8.347 -2.026 1.00 97.88 ? 137 GLU A C 1 P68082 UNP 137 E +ATOM 1062 C CB . GLU A 1 137 ? -11.382 6.386 -2.421 1.00 97.88 ? 137 GLU A CB 1 P68082 UNP 137 E +ATOM 1063 O O . GLU A 1 137 ? -9.489 9.124 -2.923 1.00 97.88 ? 137 GLU A O 1 P68082 UNP 137 E +ATOM 1064 C CG . GLU A 1 137 ? -12.117 7.078 -3.575 1.00 97.88 ? 137 GLU A CG 1 P68082 UNP 137 E +ATOM 1065 C CD . GLU A 1 137 ? -13.591 6.670 -3.692 1.00 97.88 ? 137 GLU A CD 1 P68082 UNP 137 E +ATOM 1066 O OE1 . GLU A 1 137 ? -14.252 7.251 -4.580 1.00 97.88 ? 137 GLU A OE1 1 P68082 UNP 137 E +ATOM 1067 O OE2 . GLU A 1 137 ? -14.043 5.814 -2.898 1.00 97.88 ? 137 GLU A OE2 1 P68082 UNP 137 E +ATOM 1068 N N . LEU A 1 138 ? -10.013 8.756 -0.767 1.00 97.69 ? 138 LEU A N 1 P68082 UNP 138 L +ATOM 1069 C CA . LEU A 1 138 ? -9.792 10.136 -0.329 1.00 97.69 ? 138 LEU A CA 1 P68082 UNP 138 L +ATOM 1070 C C . LEU A 1 138 ? -8.357 10.585 -0.636 1.00 97.69 ? 138 LEU A C 1 P68082 UNP 138 L +ATOM 1071 C CB . LEU A 1 138 ? -10.127 10.252 1.170 1.00 97.69 ? 138 LEU A CB 1 P68082 UNP 138 L +ATOM 1072 O O . LEU A 1 138 ? -8.158 11.616 -1.273 1.00 97.69 ? 138 LEU A O 1 P68082 UNP 138 L +ATOM 1073 C CG . LEU A 1 138 ? -9.834 11.640 1.775 1.00 97.69 ? 138 LEU A CG 1 P68082 UNP 138 L +ATOM 1074 C CD1 . LEU A 1 138 ? -10.615 12.746 1.068 1.00 97.69 ? 138 LEU A CD1 1 P68082 UNP 138 L +ATOM 1075 C CD2 . LEU A 1 138 ? -10.206 11.634 3.259 1.00 97.69 ? 138 LEU A CD2 1 P68082 UNP 138 L +ATOM 1076 N N . PHE A 1 139 ? -7.367 9.766 -0.268 1.00 97.38 ? 139 PHE A N 1 P68082 UNP 139 F +ATOM 1077 C CA . PHE A 1 139 ? -5.961 10.007 -0.595 1.00 97.38 ? 139 PHE A CA 1 P68082 UNP 139 F +ATOM 1078 C C . PHE A 1 139 ? -5.735 10.224 -2.102 1.00 97.38 ? 139 PHE A C 1 P68082 UNP 139 F +ATOM 1079 C CB . PHE A 1 139 ? -5.128 8.828 -0.066 1.00 97.38 ? 139 PHE A CB 1 P68082 UNP 139 F +ATOM 1080 O O . PHE A 1 139 ? -5.098 11.204 -2.494 1.00 97.38 ? 139 PHE A O 1 P68082 UNP 139 F +ATOM 1081 C CG . PHE A 1 139 ? -3.755 8.721 -0.694 1.00 97.38 ? 139 PHE A CG 1 P68082 UNP 139 F +ATOM 1082 C CD1 . PHE A 1 139 ? -3.492 7.769 -1.698 1.00 97.38 ? 139 PHE A CD1 1 P68082 UNP 139 F +ATOM 1083 C CD2 . PHE A 1 139 ? -2.756 9.629 -0.318 1.00 97.38 ? 139 PHE A CD2 1 P68082 UNP 139 F +ATOM 1084 C CE1 . PHE A 1 139 ? -2.231 7.731 -2.319 1.00 97.38 ? 139 PHE A CE1 1 P68082 UNP 139 F +ATOM 1085 C CE2 . PHE A 1 139 ? -1.496 9.593 -0.936 1.00 97.38 ? 139 PHE A CE2 1 P68082 UNP 139 F +ATOM 1086 C CZ . PHE A 1 139 ? -1.231 8.645 -1.938 1.00 97.38 ? 139 PHE A CZ 1 P68082 UNP 139 F +ATOM 1087 N N . ARG A 1 140 ? -6.269 9.343 -2.962 1.00 97.12 ? 140 ARG A N 1 P68082 UNP 140 R +ATOM 1088 C CA . ARG A 1 140 ? -6.109 9.461 -4.422 1.00 97.12 ? 140 ARG A CA 1 P68082 UNP 140 R +ATOM 1089 C C . ARG A 1 140 ? -6.773 10.718 -4.973 1.00 97.12 ? 140 ARG A C 1 P68082 UNP 140 R +ATOM 1090 C CB . ARG A 1 140 ? -6.677 8.230 -5.140 1.00 97.12 ? 140 ARG A CB 1 P68082 UNP 140 R +ATOM 1091 O O . ARG A 1 140 ? -6.173 11.393 -5.808 1.00 97.12 ? 140 ARG A O 1 P68082 UNP 140 R +ATOM 1092 C CG . ARG A 1 140 ? -5.820 6.972 -4.939 1.00 97.12 ? 140 ARG A CG 1 P68082 UNP 140 R +ATOM 1093 C CD . ARG A 1 140 ? -6.250 5.826 -5.863 1.00 97.12 ? 140 ARG A CD 1 P68082 UNP 140 R +ATOM 1094 N NE . ARG A 1 140 ? -7.700 5.556 -5.833 1.00 97.12 ? 140 ARG A NE 1 P68082 UNP 140 R +ATOM 1095 N NH1 . ARG A 1 140 ? -7.772 4.083 -4.059 1.00 97.12 ? 140 ARG A NH1 1 P68082 UNP 140 R +ATOM 1096 N NH2 . ARG A 1 140 ? -9.646 4.620 -5.130 1.00 97.12 ? 140 ARG A NH2 1 P68082 UNP 140 R +ATOM 1097 C CZ . ARG A 1 140 ? -8.356 4.757 -5.010 1.00 97.12 ? 140 ARG A CZ 1 P68082 UNP 140 R +ATOM 1098 N N . ASN A 1 141 ? -7.975 11.042 -4.504 1.00 96.44 ? 141 ASN A N 1 P68082 UNP 141 N +ATOM 1099 C CA . ASN A 1 141 ? -8.710 12.230 -4.935 1.00 96.44 ? 141 ASN A CA 1 P68082 UNP 141 N +ATOM 1100 C C . ASN A 1 141 ? -7.946 13.517 -4.598 1.00 96.44 ? 141 ASN A C 1 P68082 UNP 141 N +ATOM 1101 C CB . ASN A 1 141 ? -10.106 12.207 -4.290 1.00 96.44 ? 141 ASN A CB 1 P68082 UNP 141 N +ATOM 1102 O O . ASN A 1 141 ? -7.828 14.404 -5.447 1.00 96.44 ? 141 ASN A O 1 P68082 UNP 141 N +ATOM 1103 C CG . ASN A 1 141 ? -11.024 11.170 -4.914 1.00 96.44 ? 141 ASN A CG 1 P68082 UNP 141 N +ATOM 1104 N ND2 . ASN A 1 141 ? -12.039 10.739 -4.204 1.00 96.44 ? 141 ASN A ND2 1 P68082 UNP 141 N +ATOM 1105 O OD1 . ASN A 1 141 ? -10.869 10.768 -6.055 1.00 96.44 ? 141 ASN A OD1 1 P68082 UNP 141 N +ATOM 1106 N N . ASP A 1 142 ? -7.364 13.589 -3.403 1.00 96.69 ? 142 ASP A N 1 P68082 UNP 142 D +ATOM 1107 C CA . ASP A 1 142 ? -6.608 14.762 -2.969 1.00 96.69 ? 142 ASP A CA 1 P68082 UNP 142 D +ATOM 1108 C C . ASP A 1 142 ? -5.267 14.887 -3.712 1.00 96.69 ? 142 ASP A C 1 P68082 UNP 142 D +ATOM 1109 C CB . ASP A 1 142 ? -6.417 14.715 -1.449 1.00 96.69 ? 142 ASP A CB 1 P68082 UNP 142 D +ATOM 1110 O O . ASP A 1 142 ? -4.892 15.985 -4.131 1.00 96.69 ? 142 ASP A O 1 P68082 UNP 142 D +ATOM 1111 C CG . ASP A 1 142 ? -7.721 14.854 -0.650 1.00 96.69 ? 142 ASP A CG 1 P68082 UNP 142 D +ATOM 1112 O OD1 . ASP A 1 142 ? -8.741 15.308 -1.215 1.00 96.69 ? 142 ASP A OD1 1 P68082 UNP 142 D +ATOM 1113 O OD2 . ASP A 1 142 ? -7.669 14.535 0.560 1.00 96.69 ? 142 ASP A OD2 1 P68082 UNP 142 D +ATOM 1114 N N . ILE A 1 143 ? -4.569 13.772 -3.977 1.00 96.50 ? 143 ILE A N 1 P68082 UNP 143 I +ATOM 1115 C CA . ILE A 1 143 ? -3.388 13.778 -4.858 1.00 96.50 ? 143 ILE A CA 1 P68082 UNP 143 I +ATOM 1116 C C . ILE A 1 143 ? -3.762 14.235 -6.273 1.00 96.50 ? 143 ILE A C 1 P68082 UNP 143 I +ATOM 1117 C CB . ILE A 1 143 ? -2.686 12.400 -4.881 1.00 96.50 ? 143 ILE A CB 1 P68082 UNP 143 I +ATOM 1118 O O . ILE A 1 143 ? -3.057 15.068 -6.842 1.00 96.50 ? 143 ILE A O 1 P68082 UNP 143 I +ATOM 1119 C CG1 . ILE A 1 143 ? -1.989 12.059 -3.546 1.00 96.50 ? 143 ILE A CG1 1 P68082 UNP 143 I +ATOM 1120 C CG2 . ILE A 1 143 ? -1.651 12.313 -6.020 1.00 96.50 ? 143 ILE A CG2 1 P68082 UNP 143 I +ATOM 1121 C CD1 . ILE A 1 143 ? -0.761 12.918 -3.196 1.00 96.50 ? 143 ILE A CD1 1 P68082 UNP 143 I +ATOM 1122 N N . ALA A 1 144 ? -4.875 13.754 -6.834 1.00 96.19 ? 144 ALA A N 1 P68082 UNP 144 A +ATOM 1123 C CA . ALA A 1 144 ? -5.338 14.150 -8.164 1.00 96.19 ? 144 ALA A CA 1 P68082 UNP 144 A +ATOM 1124 C C . ALA A 1 144 ? -5.669 15.649 -8.246 1.00 96.19 ? 144 ALA A C 1 P68082 UNP 144 A +ATOM 1125 C CB . ALA A 1 144 ? -6.548 13.288 -8.544 1.00 96.19 ? 144 ALA A CB 1 P68082 UNP 144 A +ATOM 1126 O O . ALA A 1 144 ? -5.374 16.294 -9.255 1.00 96.19 ? 144 ALA A O 1 P68082 UNP 144 A +ATOM 1127 N N . ALA A 1 145 ? -6.236 16.230 -7.186 1.00 95.75 ? 145 ALA A N 1 P68082 UNP 145 A +ATOM 1128 C CA . ALA A 1 145 ? -6.437 17.674 -7.097 1.00 95.75 ? 145 ALA A CA 1 P68082 UNP 145 A +ATOM 1129 C C . ALA A 1 145 ? -5.095 18.427 -7.131 1.00 95.75 ? 145 ALA A C 1 P68082 UNP 145 A +ATOM 1130 C CB . ALA A 1 145 ? -7.256 17.987 -5.841 1.00 95.75 ? 145 ALA A CB 1 P68082 UNP 145 A +ATOM 1131 O O . ALA A 1 145 ? -4.923 19.337 -7.944 1.00 95.75 ? 145 ALA A O 1 P68082 UNP 145 A +ATOM 1132 N N . LYS A 1 146 ? -4.103 17.987 -6.343 1.00 95.69 ? 146 LYS A N 1 P68082 UNP 146 K +ATOM 1133 C CA . LYS A 1 146 ? -2.754 18.581 -6.356 1.00 95.69 ? 146 LYS A CA 1 P68082 UNP 146 K +ATOM 1134 C C . LYS A 1 146 ? -2.029 18.392 -7.688 1.00 95.69 ? 146 LYS A C 1 P68082 UNP 146 K +ATOM 1135 C CB . LYS A 1 146 ? -1.918 18.036 -5.182 1.00 95.69 ? 146 LYS A CB 1 P68082 UNP 146 K +ATOM 1136 O O . LYS A 1 146 ? -1.330 19.294 -8.134 1.00 95.69 ? 146 LYS A O 1 P68082 UNP 146 K +ATOM 1137 C CG . LYS A 1 146 ? -2.419 18.429 -3.777 1.00 95.69 ? 146 LYS A CG 1 P68082 UNP 146 K +ATOM 1138 C CD . LYS A 1 146 ? -2.655 19.939 -3.643 1.00 95.69 ? 146 LYS A CD 1 P68082 UNP 146 K +ATOM 1139 C CE . LYS A 1 146 ? -3.019 20.395 -2.227 1.00 95.69 ? 146 LYS A CE 1 P68082 UNP 146 K +ATOM 1140 N NZ . LYS A 1 146 ? -3.476 21.809 -2.250 1.00 95.69 ? 146 LYS A NZ 1 P68082 UNP 146 K +ATOM 1141 N N . TYR A 1 147 ? -2.212 17.266 -8.369 1.00 97.31 ? 147 TYR A N 1 P68082 UNP 147 Y +ATOM 1142 C CA . TYR A 1 147 ? -1.665 17.053 -9.711 1.00 97.31 ? 147 TYR A CA 1 P68082 UNP 147 Y +ATOM 1143 C C . TYR A 1 147 ? -2.184 18.087 -10.713 1.00 97.31 ? 147 TYR A C 1 P68082 UNP 147 Y +ATOM 1144 C CB . TYR A 1 147 ? -2.021 15.646 -10.185 1.00 97.31 ? 147 TYR A CB 1 P68082 UNP 147 Y +ATOM 1145 O O . TYR A 1 147 ? -1.387 18.667 -11.454 1.00 97.31 ? 147 TYR A O 1 P68082 UNP 147 Y +ATOM 1146 C CG . TYR A 1 147 ? -1.145 14.515 -9.698 1.00 97.31 ? 147 TYR A CG 1 P68082 UNP 147 Y +ATOM 1147 C CD1 . TYR A 1 147 ? -0.224 14.647 -8.633 1.00 97.31 ? 147 TYR A CD1 1 P68082 UNP 147 Y +ATOM 1148 C CD2 . TYR A 1 147 ? -1.244 13.301 -10.392 1.00 97.31 ? 147 TYR A CD2 1 P68082 UNP 147 Y +ATOM 1149 C CE1 . TYR A 1 147 ? 0.654 13.586 -8.339 1.00 97.31 ? 147 TYR A CE1 1 P68082 UNP 147 Y +ATOM 1150 C CE2 . TYR A 1 147 ? -0.380 12.246 -10.093 1.00 97.31 ? 147 TYR A CE2 1 P68082 UNP 147 Y +ATOM 1151 O OH . TYR A 1 147 ? 1.453 11.384 -8.887 1.00 97.31 ? 147 TYR A OH 1 P68082 UNP 147 Y +ATOM 1152 C CZ . TYR A 1 147 ? 0.588 12.398 -9.091 1.00 97.31 ? 147 TYR A CZ 1 P68082 UNP 147 Y +ATOM 1153 N N . LYS A 1 148 ? -3.492 18.379 -10.683 1.00 95.19 ? 148 LYS A N 1 P68082 UNP 148 K +ATOM 1154 C CA . LYS A 1 148 ? -4.105 19.416 -11.526 1.00 95.19 ? 148 LYS A CA 1 P68082 UNP 148 K +ATOM 1155 C C . LYS A 1 148 ? -3.535 20.802 -11.227 1.00 95.19 ? 148 LYS A C 1 P68082 UNP 148 K +ATOM 1156 C CB . LYS A 1 148 ? -5.629 19.417 -11.353 1.00 95.19 ? 148 LYS A CB 1 P68082 UNP 148 K +ATOM 1157 O O . LYS A 1 148 ? -3.201 21.517 -12.166 1.00 95.19 ? 148 LYS A O 1 P68082 UNP 148 K +ATOM 1158 C CG . LYS A 1 148 ? -6.290 18.178 -11.968 1.00 95.19 ? 148 LYS A CG 1 P68082 UNP 148 K +ATOM 1159 C CD . LYS A 1 148 ? -7.784 18.158 -11.623 1.00 95.19 ? 148 LYS A CD 1 P68082 UNP 148 K +ATOM 1160 C CE . LYS A 1 148 ? -8.428 16.895 -12.198 1.00 95.19 ? 148 LYS A CE 1 P68082 UNP 148 K +ATOM 1161 N NZ . LYS A 1 148 ? -9.864 16.804 -11.836 1.00 95.19 ? 148 LYS A NZ 1 P68082 UNP 148 K +ATOM 1162 N N . GLU A 1 149 ? -3.367 21.154 -9.949 1.00 94.88 ? 149 GLU A N 1 P68082 UNP 149 E +ATOM 1163 C CA . GLU A 1 149 ? -2.713 22.409 -9.531 1.00 94.88 ? 149 GLU A CA 1 P68082 UNP 149 E +ATOM 1164 C C . GLU A 1 149 ? -1.276 22.519 -10.076 1.00 94.88 ? 149 GLU A C 1 P68082 UNP 149 E +ATOM 1165 C CB . GLU A 1 149 ? -2.675 22.512 -7.992 1.00 94.88 ? 149 GLU A CB 1 P68082 UNP 149 E +ATOM 1166 O O . GLU A 1 149 ? -0.826 23.601 -10.443 1.00 94.88 ? 149 GLU A O 1 P68082 UNP 149 E +ATOM 1167 C CG . GLU A 1 149 ? -4.044 22.701 -7.311 1.00 94.88 ? 149 GLU A CG 1 P68082 UNP 149 E +ATOM 1168 C CD . GLU A 1 149 ? -3.973 22.609 -5.767 1.00 94.88 ? 149 GLU A CD 1 P68082 UNP 149 E +ATOM 1169 O OE1 . GLU A 1 149 ? -5.028 22.418 -5.123 1.00 94.88 ? 149 GLU A OE1 1 P68082 UNP 149 E +ATOM 1170 O OE2 . GLU A 1 149 ? -2.870 22.688 -5.171 1.00 94.88 ? 149 GLU A OE2 1 P68082 UNP 149 E +ATOM 1171 N N . LEU A 1 150 ? -0.568 21.390 -10.177 1.00 94.88 ? 150 LEU A N 1 P68082 UNP 150 L +ATOM 1172 C CA . LEU A 1 150 ? 0.797 21.298 -10.704 1.00 94.88 ? 150 LEU A CA 1 P68082 UNP 150 L +ATOM 1173 C C . LEU A 1 150 ? 0.872 21.161 -12.237 1.00 94.88 ? 150 LEU A C 1 P68082 UNP 150 L +ATOM 1174 C CB . LEU A 1 150 ? 1.511 20.131 -9.997 1.00 94.88 ? 150 LEU A CB 1 P68082 UNP 150 L +ATOM 1175 O O . LEU A 1 150 ? 1.968 21.011 -12.782 1.00 94.88 ? 150 LEU A O 1 P68082 UNP 150 L +ATOM 1176 C CG . LEU A 1 150 ? 1.721 20.335 -8.486 1.00 94.88 ? 150 LEU A CG 1 P68082 UNP 150 L +ATOM 1177 C CD1 . LEU A 1 150 ? 2.253 19.033 -7.889 1.00 94.88 ? 150 LEU A CD1 1 P68082 UNP 150 L +ATOM 1178 C CD2 . LEU A 1 150 ? 2.715 21.459 -8.199 1.00 94.88 ? 150 LEU A CD2 1 P68082 UNP 150 L +ATOM 1179 N N . GLY A 1 151 ? -0.263 21.184 -12.942 1.00 93.88 ? 151 GLY A N 1 P68082 UNP 151 G +ATOM 1180 C CA . GLY A 1 151 ? -0.322 21.051 -14.401 1.00 93.88 ? 151 GLY A CA 1 P68082 UNP 151 G +ATOM 1181 C C . GLY A 1 151 ? -0.028 19.640 -14.928 1.00 93.88 ? 151 GLY A C 1 P68082 UNP 151 G +ATOM 1182 O O . GLY A 1 151 ? 0.305 19.481 -16.102 1.00 93.88 ? 151 GLY A O 1 P68082 UNP 151 G +ATOM 1183 N N . PHE A 1 152 ? -0.133 18.607 -14.089 1.00 93.31 ? 152 PHE A N 1 P68082 UNP 152 F +ATOM 1184 C CA . PHE A 1 152 ? -0.001 17.209 -14.496 1.00 93.31 ? 152 PHE A CA 1 P68082 UNP 152 F +ATOM 1185 C C . PHE A 1 152 ? -1.388 16.558 -14.609 1.00 93.31 ? 152 PHE A C 1 P68082 UNP 152 F +ATOM 1186 C CB . PHE A 1 152 ? 0.936 16.489 -13.519 1.00 93.31 ? 152 PHE A CB 1 P68082 UNP 152 F +ATOM 1187 O O . PHE A 1 152 ? -2.179 16.606 -13.673 1.00 93.31 ? 152 PHE A O 1 P68082 UNP 152 F +ATOM 1188 C CG . PHE A 1 152 ? 1.218 15.039 -13.867 1.00 93.31 ? 152 PHE A CG 1 P68082 UNP 152 F +ATOM 1189 C CD1 . PHE A 1 152 ? 0.705 14.020 -13.054 1.00 93.31 ? 152 PHE A CD1 1 P68082 UNP 152 F +ATOM 1190 C CD2 . PHE A 1 152 ? 1.970 14.700 -15.008 1.00 93.31 ? 152 PHE A CD2 1 P68082 UNP 152 F +ATOM 1191 C CE1 . PHE A 1 152 ? 0.940 12.671 -13.362 1.00 93.31 ? 152 PHE A CE1 1 P68082 UNP 152 F +ATOM 1192 C CE2 . PHE A 1 152 ? 2.210 13.348 -15.320 1.00 93.31 ? 152 PHE A CE2 1 P68082 UNP 152 F +ATOM 1193 C CZ . PHE A 1 152 ? 1.701 12.332 -14.491 1.00 93.31 ? 152 PHE A CZ 1 P68082 UNP 152 F +ATOM 1194 N N . GLN A 1 153 ? -1.690 15.966 -15.768 1.00 78.62 ? 153 GLN A N 1 P68082 UNP 153 Q +ATOM 1195 C CA . GLN A 1 153 ? -2.986 15.325 -16.060 1.00 78.62 ? 153 GLN A CA 1 P68082 UNP 153 Q +ATOM 1196 C C . GLN A 1 153 ? -2.938 13.787 -16.029 1.00 78.62 ? 153 GLN A C 1 P68082 UNP 153 Q +ATOM 1197 C CB . GLN A 1 153 ? -3.519 15.812 -17.420 1.00 78.62 ? 153 GLN A CB 1 P68082 UNP 153 Q +ATOM 1198 O O . GLN A 1 153 ? -3.899 13.148 -16.451 1.00 78.62 ? 153 GLN A O 1 P68082 UNP 153 Q +ATOM 1199 C CG . GLN A 1 153 ? -3.876 17.303 -17.451 1.00 78.62 ? 153 GLN A CG 1 P68082 UNP 153 Q +ATOM 1200 C CD . GLN A 1 153 ? -4.562 17.705 -18.757 1.00 78.62 ? 153 GLN A CD 1 P68082 UNP 153 Q +ATOM 1201 N NE2 . GLN A 1 153 ? -5.068 18.914 -18.851 1.00 78.62 ? 153 GLN A NE2 1 P68082 UNP 153 Q +ATOM 1202 O OE1 . GLN A 1 153 ? -4.660 16.963 -19.719 1.00 78.62 ? 153 GLN A OE1 1 P68082 UNP 153 Q +ATOM 1203 N N . GLY A 1 154 ? -1.813 13.200 -15.607 1.00 68.94 ? 154 GLY A N 1 P68082 UNP 154 G +ATOM 1204 C CA . GLY A 1 154 ? -1.660 11.743 -15.530 1.00 68.94 ? 154 GLY A CA 1 P68082 UNP 154 G +ATOM 1205 C C . GLY A 1 154 ? -2.424 11.132 -14.371 1.00 68.94 ? 154 GLY A C 1 P68082 UNP 154 G +ATOM 1206 O O . GLY A 1 154 ? -2.611 11.824 -13.352 1.00 68.94 ? 154 GLY A O 1 P68082 UNP 154 G +ATOM 1207 O OXT . GLY A 1 154 ? -2.701 9.923 -14.474 1.00 68.94 ? 154 GLY A OXT 1 P68082 UNP 154 G +# diff --git a/tools/battery/models/AF-P68082-F1-predicted_aligned_error_v6.json b/tools/battery/models/AF-P68082-F1-predicted_aligned_error_v6.json new file mode 100644 index 000000000..9824053e9 --- /dev/null +++ b/tools/battery/models/AF-P68082-F1-predicted_aligned_error_v6.json @@ -0,0 +1 @@ +[{"predicted_aligned_error":[[0,2,4,7,10,12,9,10,14,14,13,15,17,18,15,18,21,21,19,22,24,22,26,26,24,25,27,26,23,26,27,26,24,28,28,26,25,28,26,25,28,28,27,28,28,28,29,29,29,29,28,28,28,28,29,29,28,29,29,28,29,28,27,27,26,26,25,24,24,22,21,20,18,19,18,16,14,16,13,10,10,11,12,13,18,17,15,20,21,20,19,22,23,23,23,25,25,24,25,25,22,19,22,23,18,19,24,21,18,21,23,20,19,24,23,19,22,25,23,21,24,23,19,20,20,20,15,15,17,14,12,12,14,11,9,14,13,11,12,14,14,12,16,16,13,16,19,15,17,21,21,22,21,21],[3,0,1,2,5,5,3,5,7,6,6,9,11,10,11,12,11,12,12,14,15,14,17,18,14,16,17,16,14,17,18,15,15,19,17,18,16,18,17,17,20,18,17,20,21,22,21,20,21,20,21,20,18,19,21,19,19,20,21,20,21,21,18,19,18,18,16,16,15,13,12,14,11,13,13,8,7,9,8,5,5,7,7,7,11,10,8,12,12,12,11,13,14,14,13,14,17,15,15,16,14,11,14,13,12,12,14,13,10,14,13,13,11,13,13,12,12,14,13,11,11,11,10,10,9,10,6,7,8,7,5,7,9,4,6,8,6,5,8,10,6,6,8,8,7,10,12,9,10,12,13,13,12,13],[3,1,0,1,1,2,2,1,2,2,2,2,3,4,3,3,4,3,4,4,5,4,5,6,5,4,6,6,5,5,7,5,5,6,7,6,6,6,7,6,7,7,6,6,7,8,7,7,8,7,7,8,7,8,8,7,6,8,8,7,7,6,6,6,6,5,5,5,5,4,4,4,3,3,3,3,2,2,3,2,2,2,3,3,4,4,3,4,5,4,4,5,5,5,5,5,6,6,5,5,5,4,5,5,3,3,5,4,3,4,5,3,3,5,5,4,4,5,5,4,4,4,4,3,3,3,2,3,4,2,2,2,2,1,2,2,2,2,2,3,3,2,3,3,3,3,4,5,6,5,5,5,6,6],[3,1,1,0,1,1,1,1,1,2,2,2,2,2,3,2,3,3,3,3,4,3,4,4,3,3,4,4,3,4,4,3,4,4,4,4,4,5,5,4,5,5,5,5,5,6,5,5,6,6,6,5,5,5,6,5,5,5,6,5,5,5,4,4,4,4,3,4,3,3,3,3,3,2,3,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4,4,4,5,4,4,5,5,5,4,4,4,3,3,4,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,2,2,2,2,1,2,2,1,2,2,2,2,2,2,2,2,3,3,3,3,3,3,4,5,4,5,5,5],[4,2,1,1,0,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,4,3,4,4,4,4,4,4,5,5,5,5,5,5,5,5,5,6,6,5,5,6,5,5,5,5,5,5,5,4,5,5,4,5,5,4,4,4,4,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,4,4,4,4,4,5,5,5,5,4,4,3,4,4,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,4,4,4,5,5,5,6],[4,2,1,1,1,0,1,1,1,1,1,2,1,2,2,2,2,2,2,3,3,3,3,3,2,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,5,4,5,5,4,5,5,5,5,4,4,4,5,4,3,4,5,4,4,4,3,4,4,3,3,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,3,3,3,4,4,3,4,4,4,4,4,4,4,5,5,5,4,4,4,4,3,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,3,2,2,3,2,2,2,2,2,1,2,2,1,1,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4,4,4,5,5,5,5,6],[4,2,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,3,4,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,2,3,3,3,3,3,3,4,4],[3,2,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,1,2,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4],[3,2,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,3,3,2,3,3,3,3,3,4,4,3,4,4,4,4,4,4,4,4,4,4,4,4,3,4,4,3,3,3,4,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,2,2,2,2,2,3,3,2,3,3,3,3,3,3,3,4,4,4,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4,4,5],[4,2,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,3,3,4,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,1,1,1,1,2,2,2,2,2,2,2,3,2,3,3,3,3,4,4,4,4,4,4],[4,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,2,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,3,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,2,2,1,1,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4],[3,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,3,3,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,2,3,2,2,2,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,1,1,1,1,1,1,1,1,1,2,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,4],[4,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,4,4,4,4,4,3,4,4,4,4,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,4,4,4,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,1,2,1,1,2,2,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,4,4,4,5],[4,2,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,1,2,2,2,1,2,2,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,1,2,2,1,2,2,1,1,2,2,2,2,2,2,2,1,1,2,1,1,2,2,2,2,2,2,2,2,3,2,3,3,3,3,3,3,4,4,4,4,4,4],[4,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,2,2,1,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,2,2,1,1,2,2,2,1,1,2,2,1,1,1,1,2,2,2,1,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,4,3,4,4],[5,2,2,2,2,2,2,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,2,2,2,2,2,2,2,2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3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,3,3,3,3,3,3,3,4,4,4,4,3,4,4,4,4,4,4,4,4,3,3,3,3,3,3,3,2,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,2,3,4],[4,3,2,3,3,3,3,3,3,3,3,3,3,3,3,3,4,3,3,4,4,3,3,4,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,3,3,4,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,4,3,3,4,4,3,3,3,3,3,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,3,3],[5,3,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,3,3,2,3,3,3,3,4,4,4,5,4,5,5,4,4,4,4,4,3,3,3,3,3,3,3,3,2,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,2,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,4,4,3,4,4,3,3,3,3,3,3,3,3,2,3,2,2,2,2,2,1,1,1,1,1,1,1,1,1,0,1,1,1,1,2,2,4],[5,3,3,4,4,4,3,3,4,4,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,3,4,4,3,3,4,3,4,3,4,4,4,4,3,3,3,3,3,3,3,4,4,4,5,4,5,5,4,5,5,4,4,5,5,5,4,4,4,4,3,3,4,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,2,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,3,3,3,3,3,4,4,4,4,4,4,5,4,4,4,4,4,4,3,3,3,3,3,3,2,2,2,2,2,2,2,1,1,1,1,1,1,0,1,1,1,2,2,3],[5,4,4,4,5,5,4,4,5,5,5,4,5,5,5,6,6,6,5,6,6,5,6,6,5,5,6,6,5,5,5,5,5,5,5,5,4,5,5,4,5,5,5,4,5,5,5,5,7,6,7,6,6,6,7,6,6,7,7,6,6,6,6,6,5,5,5,4,4,4,4,4,4,4,4,3,4,4,3,4,3,3,3,3,3,3,3,2,3,2,2,2,2,3,2,2,3,3,3,2,3,2,3,3,3,3,4,3,3,3,4,4,4,4,5,4,5,6,6,6,6,6,6,5,5,5,5,5,4,4,4,4,3,3,3,3,3,3,2,2,2,2,2,1,1,1,1,1,0,1,1,2,3,4],[6,4,4,4,4,5,5,4,5,5,5,5,5,6,5,6,6,5,5,6,6,5,5,6,5,4,5,5,4,4,5,5,5,4,5,5,5,5,5,5,4,4,5,4,4,5,4,5,5,5,5,6,6,6,6,6,6,6,6,6,5,5,5,5,4,4,4,4,3,4,4,4,3,4,3,3,4,4,4,4,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,2,3,3,3,3,4,3,4,4,4,4,4,5,5,5,5,6,6,6,6,6,6,5,5,5,5,6,5,4,4,5,4,3,3,3,3,3,2,2,2,2,2,1,1,1,1,1,1,0,1,2,2,3],[8,7,5,7,7,7,7,6,7,8,6,7,8,8,7,8,8,8,7,8,9,8,9,10,9,8,9,9,7,6,9,8,6,6,7,7,8,6,6,6,5,4,5,5,5,7,6,6,7,8,7,8,8,10,9,8,9,9,10,8,8,7,8,8,6,7,7,5,5,6,7,5,5,6,5,5,5,6,5,6,5,4,4,4,3,4,3,3,3,3,3,2,3,3,2,3,3,4,3,3,3,4,3,3,4,5,6,7,7,6,7,6,7,8,8,7,9,10,10,9,9,9,9,8,8,8,8,8,8,8,6,6,6,6,6,7,6,5,5,4,4,3,3,3,2,2,2,1,1,1,0,1,2,3],[9,8,7,10,9,9,8,8,10,9,8,9,10,9,8,10,8,7,8,9,9,7,8,9,8,7,8,8,6,6,7,7,6,6,7,7,7,6,5,5,5,5,5,5,6,6,5,5,7,7,7,8,8,9,9,7,8,10,8,9,8,7,8,7,6,6,6,6,6,5,6,6,5,6,7,7,6,7,8,7,6,7,4,4,5,5,4,3,6,4,4,3,4,3,2,2,3,5,2,2,2,3,3,4,4,3,5,5,5,5,6,6,7,7,7,7,8,10,9,9,8,9,9,7,9,7,9,9,7,8,8,7,6,7,7,5,6,7,4,5,4,4,3,3,3,3,2,2,2,2,1,0,1,4],[15,16,17,20,21,20,18,19,21,20,18,20,21,19,19,21,21,19,21,21,21,20,20,20,18,17,18,18,14,15,16,14,12,14,14,14,12,12,11,11,11,11,10,12,14,15,14,14,17,17,16,19,16,19,19,16,18,20,20,19,17,16,19,18,15,15,17,15,14,15,15,15,15,16,16,15,15,19,18,18,15,16,13,12,13,12,10,10,10,9,9,8,9,10,5,5,7,9,7,9,6,7,8,9,7,9,12,12,12,11,14,14,15,15,17,17,18,19,20,19,21,22,21,19,20,19,19,19,17,18,17,15,16,17,13,12,11,11,10,8,8,8,7,7,9,8,5,4,5,5,2,1,0,2],[16,19,19,21,22,21,19,22,23,22,22,23,23,23,23,24,23,24,25,24,24,25,24,24,23,21,23,21,17,17,19,17,16,17,17,18,14,17,11,13,18,15,13,16,19,16,17,20,20,20,19,19,20,21,19,21,20,23,21,24,21,21,22,22,18,18,22,20,17,19,21,19,17,20,21,19,20,22,21,20,18,18,19,17,18,18,14,16,16,15,12,12,15,12,8,10,13,13,9,9,8,9,9,11,10,10,13,15,15,15,17,15,16,17,20,19,19,20,23,24,23,22,23,21,21,20,20,22,19,18,18,18,15,17,15,15,13,16,12,13,11,11,11,9,10,9,5,6,8,7,6,4,2,0]],"max_predicted_aligned_error":31.75}] \ No newline at end of file diff --git a/tools/battery/models/LICENSE.txt b/tools/battery/models/LICENSE.txt new file mode 100644 index 000000000..33c0ab6d8 --- /dev/null +++ b/tools/battery/models/LICENSE.txt @@ -0,0 +1,429 @@ +AlphaFold Protein Structure Database predictions (tools/battery/models/) + + AF-P68082-F1-model_v6.cif, AF-P68082-F1-predicted_aligned_error_v6.json + myoglobin, Equus caballus (UniProt P68082), model version 6 + AF-P62894-F1-model_v6.cif, AF-P62894-F1-predicted_aligned_error_v6.json + cytochrome c, Bos taurus (UniProt P62894), model version 6 + +Source: AlphaFold Protein Structure Database, https://alphafold.ebi.ac.uk/ (EMBL-EBI and Google +DeepMind), downloaded 2026-10-15 from https://alphafold.ebi.ac.uk/files/. The files are unmodified. + +Licence: Creative Commons Attribution 4.0 International (CC BY 4.0), +https://creativecommons.org/licenses/by/4.0/ - the full legal code follows below. + +Please cite: J. Jumper et al., "Highly accurate protein structure prediction with AlphaFold" (2021), +Nature 596, 583-589, doi:10.1038/s41586-021-03819-2; M. Varadi et al., "AlphaFold Protein Structure +Database: massively expanding the structural coverage of protein-sequence space with high-accuracy +models" (2022), Nucleic Acids Res. 50, D439-D444, doi:10.1093/nar/gkab1061; M. Varadi et al., +"AlphaFold Protein Structure Database in 2024: providing structure coverage for over 214 million +protein sequences" (2024), Nucleic Acids Res. 52, D368-D375, doi:10.1093/nar/gkad1011. + +The notice each model file carries (_pdbx_data_usage), verbatim: + +ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. 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For +the avoidance of doubt, this paragraph does not form part of the +public licenses. + +Creative Commons may be contacted at creativecommons.org. + diff --git a/tools/battery/report.py b/tools/battery/report.py index 3772f2565..97d9f5406 100644 --- a/tools/battery/report.py +++ b/tools/battery/report.py @@ -12,6 +12,7 @@ import depdata_check import nullmodel import score import shelx_check +import timing from render import Doc, ratio_dots, verdict_bars # A change smaller than these is treated as run-to-run noise. They are a starting point, to be @@ -408,6 +409,7 @@ def build(run_dir, baseline=None, allow_incomplete=False): null_path = os.path.join(run_dir, "nullmodel_results.json") if os.path.exists(null_path): nullmodel.section(doc, json.load(open(null_path))) + timing.section(doc, res) if not res: # the wrong-model null on its own (battery.py nullmodel): that section is the report return doc diff --git a/tools/battery/site.example.json b/tools/battery/site.example.json index df32abe73..267dd1209 100644 --- a/tools/battery/site.example.json +++ b/tools/battery/site.example.json @@ -5,6 +5,7 @@ "gpulock": null, "baseline": null, "baseline_private": null, + "baseline_timing": null, "pdb_cache": "/path/to/battery/pdb_cache", "cod_cache": "/path/to/battery/cod_cache", "shelxl": null, diff --git a/tools/battery/timing.json b/tools/battery/timing.json new file mode 100644 index 000000000..4fad31445 --- /dev/null +++ b/tools/battery/timing.json @@ -0,0 +1,17 @@ +{ + "about": "Timing benchmark (README: 'The timing benchmark'): three sets, each started from a model rugnux has to place by molecular replacement, timed per step and checked for a right answer. 'start' is the model given to --model: an AlphaFold DB prediction committed in models/ (with its predicted aligned error beside it), or a deposited entry from the site's pdb_cache moved by a fixed rigid-body transform (strict NCS expanded first, then x' = R (x - c) + c + t, R a rotation by 'deg' about the unit 'axis', c the centroid of the expanded asymmetric unit, t 'shift' in A). The reference model the placement is checked against is the one the battery itself uses for the set (its manifest row's 'model', else the PDB entry of the set id). 'expect': 'mr_sgno' the space group the placed model is in (the model decides the hand), 'rfree_max' the highest R_FREE accepted, 'cc_min' the lowest correlation of the placed model's intensities with the reference model's (shell-normalised, 10-4 A, best over the lattice's reindexing operators).", + "sets": [ + {"set": "myob_x10sa", "arm": "inhouse", + "start": {"alphafold": "models/AF-P68082-F1-model_v6.cif", + "why": "AlphaFold DB AF-P68082-F1 v6: myoglobin, Equus caballus (UniProt P68082), the species of the battery's reference model 4DC8 (horse heart). No heme"}, + "expect": {"mr_sgno": 4, "rfree_max": 0.50, "cc_min": 0.30}}, + {"set": "cytc_x10sa", "arm": "inhouse", + "start": {"alphafold": "models/AF-P62894-F1-model_v6.cif", + "why": "AlphaFold DB AF-P62894-F1 v6: cytochrome c, Bos taurus (UniProt P62894), the protein of the battery's reference model (bovine heart, placed with 6FF5). No heme; three copies to place, related by a pseudo-translation"}, + "expect": {"mr_sgno": 154, "rfree_max": 0.50, "cc_min": 0.30}}, + {"set": "4nwv", "arm": "open", + "start": {"moved": {"pdb": "4nwv", "axis": [0.36, 0.48, 0.80], "deg": 30.0, "shift": [12.0, -18.0, 25.0]}, + "why": "the deposited model of 4NWV (I222, a virus capsid: 3 chains and 14 strict NCS operators, 45 chains once expanded), turned 30 deg and shifted 33 A: far outside what the rigid body corrects, so it is rejected and molecular replacement places the whole asymmetric unit"}, + "expect": {"mr_sgno": 23, "rfree_max": 0.35, "cc_min": 0.30}} + ] +} diff --git a/tools/battery/timing.py b/tools/battery/timing.py new file mode 100644 index 000000000..e6a76a3b5 --- /dev/null +++ b/tools/battery/timing.py @@ -0,0 +1,208 @@ +"""The timing benchmark: three sets, each started from a model rugnux has to place by molecular +replacement, timed per step and checked for a right answer. + +timing.json lists the sets (README, 'The timing benchmark'). Two are in-house standard proteins +started from their AlphaFold DB prediction (models/, committed with its predicted aligned error); +one is an open-arm entry started from its deposited model moved by a fixed rigid-body transform, +made at run time from the site's pdb_cache (`start_model`). Each runs the battery's own command for +its arm with --model . A set passes (`check`) when every one of these holds: + + space_group the battery's own verdict (score.judge: lattice and space group against the + reference, the hand excepted) is a pass + placed MODEL_PLACEMENT is MR: molecular replacement placed the model, and the R-factors, + maps and model written are of that placement + mr_group MR_SPACE_GROUP is the expected group, hand included - the model decides it + r_free R_FREE <= rfree_max (a random structure: 0.586 acentric, Wilson 1950) + confirmed CC_MODEL_CONFIRMED_TO_D_MIN is not NONE: some shell's CC(model, data) clears + rugnux's empirical null + placement_cc the placed model (p_model.pdb) has the reference model's intensities: their + correlation, shell by shell normalised, 10-4 A, the best over the reindexing + operators the two lattices allow, is >= cc_min. Independent of rugnux's own scores: + |F| is the same for every origin the space group allows and every symmetry copy, so + a right placement correlates highly and a wrong one (or the wrong hand) near zero. +""" +import gzip +import json +import math +import os +import re + +import gemmi +import numpy as np + +import model_check +import score + +HERE = os.path.dirname(os.path.abspath(__file__)) +MANIFEST = os.path.join(HERE, "timing.json") + +CC_D_MAX, CC_D_MIN = 10.0, 4.0 # the placement check's resolution range (A) +CC_SHELLS = 8 # equal-count shells for the normalisation +STEP_LINE = re.compile(r"TIMING step (.+?)(?:, \d+ images)? ([\d.]+)$") + + +def load(): + return json.load(open(MANIFEST))["sets"] + + +def read_model(path): + """A model with strict NCS expanded (as rugnux's validation does) and no hydrogens or waters.""" + st = gemmi.read_structure(path) + st.setup_entities() + if any(not op.given for op in st.ncs): + st.expand_ncs(gemmi.HowToNameCopiedChain.Short) + st.remove_hydrogens() + st.remove_waters() + return st + + +def rotation(axis, deg): + x, y, z = np.asarray(axis, float) / np.linalg.norm(axis) + c, s = math.cos(math.radians(deg)), math.sin(math.radians(deg)) + t = 1 - c + return [[c + x * x * t, x * y * t - z * s, x * z * t + y * s], + [y * x * t + z * s, c + y * y * t, y * z * t - x * s], + [z * x * t - y * s, z * y * t + x * s, c + z * z * t]] + + +def start_model(start, wd, pdb_cache): + """The file given to --model: the committed prediction, or the deposited model moved by the + manifest's transform, written into the set's work directory.""" + if start.get("alphafold"): + return os.path.join(HERE, start["alphafold"]) + mv = start["moved"] + meta = model_check.deposition(mv["pdb"], pdb_cache) + if meta is None: + return None + st = read_model(meta["xyz"]) + pos = np.array([a.pos.tolist() for ch in st[0] for r in ch for a in r]) + centre = pos.mean(axis=0) + rot = np.array(rotation(mv["axis"], mv["deg"])) + tr = gemmi.Transform(gemmi.Mat33(rot.tolist()), + gemmi.Vec3(*(centre - rot @ centre + np.asarray(mv["shift"], float)))) + st[0].transform_pos_and_adp(tr) + out = os.path.join(wd, f"{mv['pdb']}_moved.cif.gz") + with gzip.open(out, "wt") as fh: + fh.write(st.make_mmcif_document().as_string()) + return out + + +def intensities(st): + hkl, f = model_check.fcalc(st, CC_D_MIN) + return hkl, f.astype(float) ** 2 + + +def normalised(i, d): + """Each intensity over its shell's mean (equal-count shells in d).""" + out = np.empty_like(i) + for sel in np.array_split(np.argsort(d), CC_SHELLS): + out[sel] = i[sel] / max(i[sel].mean(), 1e-30) + return out + + +def placement_cc(placed_path, reference_path): + """Correlation of the placed model's intensities with the reference model's, each in its own cell + and space group, the placed model's indices carried into the reference's frame by every change of + basis the two lattices allow; the best one.""" + placed, ref = read_model(placed_path), read_model(reference_path) + sg_p, sg_r = placed.find_spacegroup(), ref.find_spacegroup() + hp, ip = intensities(placed) + hr, ir = intensities(ref) + d_r = ref.cell.calculate_d_array(hr) + keep = d_r <= CC_D_MAX + hr, ir = hr[keep], ir[keep] + best = None + for t in model_check.basis_changes(placed.cell, sg_p, ref.cell, sg_r): + hm = hp @ t + whole = np.all(np.abs(hm - np.round(hm)) < 1e-3, axis=1) + n = int(whole.sum()) + h, i, _, _ = model_check.to_group(np.round(hm[whole]).astype(int), ip[whole], np.ones(n), + np.zeros(n, int), ref.cell, sg_r, np.arange(n)) + _, a, b = np.intersect1d(model_check.hkl_key(h), model_check.hkl_key(hr), return_indices=True) + if len(a) < 100: + continue + d = ref.cell.calculate_d_array(hr[b]) + cc = float(np.corrcoef(normalised(i[a], d), normalised(ir[b], d))[0, 1]) + if best is None or cc > best[0]: + best = (cc, len(a), model_check.op_string(t)) + return best + + +def steps(wd): + """{step: seconds} from the TIMING step lines of rugnux's log, in run order.""" + out = {} + log = os.path.join(wd, "p_log.txt") + if os.path.exists(log): + for line in open(log, errors="replace"): + m = STEP_LINE.search(line.rstrip()) + if m: + out[m.group(1)] = out.get(m.group(1), 0.0) + float(m.group(2)) + return out + + +def check(t, row, wd, reference_path): + """The benchmark's verdict on one finished set: bench_checks {name: [ok, value, limit]}, + bench_verdict pass/fail, bench_reason (the checks that failed) and steps.""" + rep = score.read_report(os.path.join(wd, "p_report.txt")) + exp = t["expect"] + mr_sg = gemmi.find_spacegroup_by_name(rep.get("MR_SPACE_GROUP") or "") + checks = { + "space_group": [row["verdict"] == "pass", row.get("sg"), row.get("sg_ref")], + "placed": [rep.get("MODEL_PLACEMENT") == "MR", rep.get("MODEL_PLACEMENT"), "MR"], + "mr_group": [bool(mr_sg) and mr_sg.number == exp["mr_sgno"], rep.get("MR_SPACE_GROUP"), + gemmi.find_spacegroup_by_number(exp["mr_sgno"]).hm], + "r_free": [row.get("rfree") is not None and row["rfree"] <= exp["rfree_max"], row.get("rfree"), + exp["rfree_max"]], + "confirmed": [rep.get("CC_MODEL_CONFIRMED_TO_D_MIN") not in (None, "NONE"), + rep.get("CC_MODEL_CONFIRMED_TO_D_MIN"), "not NONE"], + } + placed = os.path.join(wd, "p_model.pdb") + cc = None + if os.path.exists(placed) and reference_path: + cc = placement_cc(placed, reference_path) + checks["placement_cc"] = [cc is not None and cc[0] >= exp["cc_min"], cc and round(cc[0], 3), exp["cc_min"]] + bad = [k for k, (ok, _, _) in checks.items() if not ok] + return {"bench_checks": checks, "bench_verdict": "fail" if bad else "pass", + "bench_reason": ", ".join(f"{k} {checks[k][1]} (want {checks[k][2]})" for k in bad) or None, + "bench_cc_op": cc and cc[2], "bench_cc_n": cc and cc[1], + "mr_seconds": score.fnum(rep.get("MR_SECONDS")), "mr_decision": rep.get("MR_DECISION"), + "steps": steps(wd)} + + +def console(rows): + """One block per set: verdict, wall time, the checks, the step times.""" + out = [] + for r in rows: + out.append(f"{r['set']:12s} {r.get('bench_verdict') or '-':5s} wall {r.get('wall_s') or 0:7.1f} s" + f" MR {r.get('mr_seconds') or 0:.1f} s {r.get('bench_reason') or ''}") + for k, (ok, v, lim) in (r.get("bench_checks") or {}).items(): + out.append(f" {'ok ' if ok else 'BAD'} {k:13s} {v} (want {lim})") + out.append(" " + ", ".join(f"{k} {v:.1f}" for k, v in (r.get("steps") or {}).items())) + return "\n".join(out) + + +def section(doc, rows): + """The report's section for a timing run (rows of results.json carrying bench_* keys).""" + rows = [r for r in rows if r.get("bench_checks")] + if not rows: + return + bad = [r for r in rows if r["bench_verdict"] != "pass"] + doc.h(2, f"Timing benchmark: {len(rows) - len(bad)} of {len(rows)} pass") + doc.p("Each set started from a model it has to place by molecular replacement (timing.json). A set " + "passes when the battery's verdict passes, MODEL_PLACEMENT is MR, MR_SPACE_GROUP is the expected " + "group (hand included), R_FREE is at most its limit, CC_MODEL_CONFIRMED_TO_D_MIN is not NONE, " + f"and the placed model's intensities correlate with the reference model's ({CC_D_MAX:.0f}-{CC_D_MIN:.0f} A, " + "shell-normalised) at least as much as its limit.") + names = list(rows[0]["bench_checks"]) + doc.table(["set", "verdict", "wall s", "MR s"] + names + ["why"], + [[r["set"], r["bench_verdict"], f"{r['wall_s']:.1f}" if r.get("wall_s") else "-", + f"{r['mr_seconds']:.1f}" if r.get("mr_seconds") else "-"] + + [("" if r["bench_checks"][k][0] else "BAD ") + str(r["bench_checks"][k][1]) for k in names] + + [r.get("bench_reason") or ""] for r in rows], + row_class=lambda row: "fail" if row[1] != "pass" else "") + step_names = [] + for r in rows: + step_names += [k for k in r.get("steps", {}) if k not in step_names] + doc.table(["step"] + [r["set"] for r in rows], + [[k] + [f"{r['steps'][k]:.1f}" if k in r.get("steps", {}) else "-" for r in rows] + for k in step_names])