DiffDock NIM for molecular docking pose generation from protein structures and ligand files, returning predicted docking poses with confidence scores.
Observed working set on a supported GPU.
After the last request a backend stays warm on its GPU for about 15 minutes, then frees the GPU. The next request triggers a fresh cold start.
POST to the native route with the shown model field; the playground below generates a full payload.
/molecular-docking/diffdock/generatePOSTmit-diffdockmodel_version: latestgpu_type: L40Sregion: eu-north1Terminal-ready smoke test for this selected target.
set -euo pipefail
# Forge API smoke test
# Forge selected target: route=/v1/models/mit-diffdock/inference-routes model=mit-diffdock version=latest gpu=L40S region=eu-north1
FORGE_API_BASE=${FORGE_API_BASE:-'https://YOUR_FORGE_HOST'}
case "${FORGE_API_KEY:-}" in
""|replace-with-your-forge-api-key)
echo 'Set FORGE_API_KEY to a real Forge API key before running this snippet; browser SSO sessions are not sent to copied curl or SDK clients.' >&2
exit 1
;;
esac
forge_api_url() {
endpoint="$1"
base="${FORGE_API_BASE%/}"
case "$base:$endpoint" in
*/v1:/v1|*/v1:/v1/*|*/v1:/v1\?*) printf '%s%s\n' "$base" "${endpoint#/v1}" ;;
*) printf '%s%s\n' "$base" "$endpoint" ;;
esac
}
curl -sS --fail-with-body "$(forge_api_url '/v1/models/mit-diffdock/inference-routes?model_version=latest&gpu_type=L40S®ion=eu-north1')" \
--max-time "${FORGE_REQUEST_TIMEOUT_SECONDS:-600}" \
-H "Authorization: Bearer ${FORGE_API_KEY}" | \
python3 -m json.toolNative route check · Best for model-specific payloads; run the route check first, then copy the schema-specific request from the playground.
Copied snippets include gpu_type and region, so the first request targets this verified GPU and region. Remove those fields to let Forge choose another compatible target.
7 free GPUs · Live capacity for L40S in eu-north1.
https://YOUR_FORGE_HOST/molecular-docking/diffdock/generateClient auth: Set FORGE_API_KEY to a real Forge API key before running copied curl, fetch, or SDK snippets. Browser SSO only authenticates this web session.
Open AccountAuthorization: Bearer $FORGE_API_KEYexport FORGE_API_BASE='https://YOUR_FORGE_HOST'
export FORGE_API_KEY="${FORGE_API_KEY:-replace-with-your-forge-api-key}"
export FORGE_REQUEST_TIMEOUT_SECONDS="${FORGE_REQUEST_TIMEOUT_SECONDS:-600}"
export FORGE_API_ROUTE='/molecular-docking/diffdock/generate'
export MODEL_OR_FAMILY_SLUG='mit-diffdock'
export FORGE_MODEL_VERSION='latest'
export FORGE_GPU_TYPE='L40S'
export FORGE_REGION='eu-north1'Copy these values into a local .env file when moving the selected target into an app or SDK client.
# Forge selected target: route=/molecular-docking/diffdock/generate model=mit-diffdock version=latest gpu=L40S region=eu-north1
FORGE_API_BASE="https://YOUR_FORGE_HOST"
FORGE_API_ROUTE="/molecular-docking/diffdock/generate"
FORGE_API_KEY="replace-with-your-forge-api-key"
FORGE_REQUEST_TIMEOUT_SECONDS="600"
MODEL_OR_FAMILY_SLUG="mit-diffdock"
FORGE_MODEL_VERSION="latest"
FORGE_GPU_TYPE="L40S"
FORGE_REGION="eu-north1"Add these rules before replacing the placeholder API key so local Forge secrets stay out of commits while .env.example can remain tracked.
# Forge local API secrets
.env
.env.*
!.env.examplehttps://YOUR_FORGE_HOST/v1/models/mit-diffdock/run-estimate?model_version=latest&gpu_type=L40S®ion=eu-north1set -euo pipefail
# Forge selected target: route=/molecular-docking/diffdock/generate model=mit-diffdock version=latest gpu=L40S region=eu-north1
FORGE_API_BASE=${FORGE_API_BASE:-'https://YOUR_FORGE_HOST'}
export MODEL_OR_FAMILY_SLUG=${MODEL_OR_FAMILY_SLUG:-'mit-diffdock'}
export FORGE_MODEL_VERSION=${FORGE_MODEL_VERSION:-'latest'}
export FORGE_GPU_TYPE=${FORGE_GPU_TYPE:-'L40S'}
export FORGE_REGION=${FORGE_REGION:-'eu-north1'}
case "${FORGE_API_KEY:-}" in
""|replace-with-your-forge-api-key)
echo 'Set FORGE_API_KEY to a real Forge API key before running this snippet; browser SSO sessions are not sent to copied curl or SDK clients.' >&2
exit 1
;;
esac
forge_api_url() {
endpoint="$1"
base="${FORGE_API_BASE%/}"
case "$base:$endpoint" in
*/v1:/v1|*/v1:/v1/*|*/v1:/v1\?*) printf '%s%s\n' "$base" "${endpoint#/v1}" ;;
*) printf '%s%s\n' "$base" "$endpoint" ;;
esac
}
reliability_path="$(python3 -c 'import os
from urllib.parse import quote, urlencode
model = os.environ.get("MODEL_OR_FAMILY_SLUG", "").strip()
if not model:
raise SystemExit("Set MODEL_OR_FAMILY_SLUG from search or route finder output before checking reliability.")
params = {}
model_version = os.environ.get("FORGE_MODEL_VERSION", "").strip()
if model_version:
params["model_version"] = model_version
gpu_type = os.environ.get("FORGE_GPU_TYPE", "").strip()
if gpu_type:
params["gpu_type"] = gpu_type
region = os.environ.get("FORGE_REGION", "").strip()
if region:
params["region"] = region
path = "/v1/models/" + quote(model, safe="") + "/reliability"
if params:
path += "?" + urlencode(params)
print(path)')"
curl -sS --fail-with-body "$(forge_api_url "$reliability_path")" \
--max-time "${FORGE_REQUEST_TIMEOUT_SECONDS:-600}" \
-H "Authorization: Bearer ${FORGE_API_KEY}" | \
python3 -c 'import json, shlex, sys
payload = json.load(sys.stdin)
print(
f"{payload.get('\''slug'\'')} reliability={payload.get('\''reliability_status'\'')} "
f"supported={payload.get('\''supported_rows'\'', 0)}/{payload.get('\''total_rows'\'', 0)}"
)
filters = payload.get("filters") or {}
if filters:
print("filters: " + ", ".join(f"{key}={value}" for key, value in filters.items()))
def describe_target(target):
details = []
request_ms = target.get("request_ms_p50") or target.get("request_ms")
if request_ms is not None:
details.append(f"p50={request_ms}ms")
warm_cost = target.get("estimated_warm_request_cost_usd")
if warm_cost is not None:
details.append(f"warm_cost_usd={warm_cost}")
elif target.get("cost_per_gpu_hour_usd") is not None:
details.append(f"gpu_hour_usd={target['\''cost_per_gpu_hour_usd'\'']}")
success_rate = target.get("observed_success_rate")
if isinstance(success_rate, (int, float)):
details.append(f"success={success_rate:.0%}")
return ", ".join(details) or target.get("status") or "supported"
exports = {}
for label, key in (
("fastest supported", "fastest_supported_target"),
("lowest-cost supported", "lowest_cost_supported_target"),
):
target = payload.get(key) or {}
gpu_type = target.get("gpu_type")
if not gpu_type:
continue
identity = (str(gpu_type), str(target.get("region") or ""))
exports.setdefault(identity, {"labels": [], "target": target})["labels"].append(label)
if not exports:
print("No supported GPU/region target returned.", file=sys.stderr)
print(json.dumps({
"status_counts": payload.get("status_counts", {}),
"failure_reason_counts": payload.get("failure_reason_counts", {}),
}, indent=2))
raise SystemExit(1)
for (gpu_type, region), entry in exports.items():
assignments = [f"FORGE_GPU_TYPE={shlex.quote(gpu_type)}"]
if region:
assignments.append(f"FORGE_REGION={shlex.quote(region)}")
labels = " + ".join(entry["labels"])
details = describe_target(entry["target"])
print(f"export {'\'' '\''.join(assignments)} # {labels}: {details}")'https://YOUR_FORGE_HOST/v1/model-families/mit-diffdock/status?version=latestset -euo pipefail
# Forge selected target: route=/molecular-docking/diffdock/generate model=mit-diffdock version=latest gpu=L40S region=eu-north1
FORGE_API_BASE=${FORGE_API_BASE:-'https://YOUR_FORGE_HOST'}
export MODEL_OR_FAMILY_SLUG=${MODEL_OR_FAMILY_SLUG:-'mit-diffdock'}
export FORGE_MODEL_VERSION=${FORGE_MODEL_VERSION:-'latest'}
export FORGE_GPU_TYPE=${FORGE_GPU_TYPE:-'L40S'}
export FORGE_REGION=${FORGE_REGION:-'eu-north1'}
export FORGE_KEEP_WARM=${FORGE_KEEP_WARM:-false}
case "${FORGE_API_KEY:-}" in
""|replace-with-your-forge-api-key)
echo 'Set FORGE_API_KEY to a real Forge API key before running this snippet; browser SSO sessions are not sent to copied curl or SDK clients.' >&2
exit 1
;;
esac
forge_api_url() {
endpoint="$1"
base="${FORGE_API_BASE%/}"
case "$base:$endpoint" in
*/v1:/v1|*/v1:/v1/*|*/v1:/v1\?*) printf '%s%s\n' "$base" "${endpoint#/v1}" ;;
*) printf '%s%s\n' "$base" "$endpoint" ;;
esac
}
runtime_start_path="$(python3 -c 'import os
from urllib.parse import quote
model = os.environ.get("MODEL_OR_FAMILY_SLUG", "").strip()
if not model:
raise SystemExit("Set MODEL_OR_FAMILY_SLUG from the model picker output")
print("/v1/model-families/" + quote(model, safe="") + "/start")')"
python3 -c 'import json, os
def env_value(name):
value = os.environ.get(name, "").strip()
return value or None
payload = {}
version = env_value("FORGE_MODEL_VERSION")
if version:
payload["version"] = version
gpu_type = env_value("FORGE_GPU_TYPE")
if gpu_type:
payload["gpu_type"] = gpu_type
region = env_value("FORGE_REGION")
if region:
payload["region"] = region
keep_warm = env_value("FORGE_KEEP_WARM")
payload["run_until_stopped"] = (keep_warm or "").lower() in {"1", "true", "yes", "on"}
print(json.dumps(payload))' | \
curl -sS --fail-with-body "$(forge_api_url "$runtime_start_path")" \
--max-time "${FORGE_REQUEST_TIMEOUT_SECONDS:-600}" \
-X POST \
-H "Authorization: Bearer ${FORGE_API_KEY}" \
-H "Content-Type: application/json" \
-d @- | \
python3 -c 'import json, sys
payload = json.load(sys.stdin)
slug = payload.get("slug") or "runtime"
gpu_type = payload.get("gpu_type") or "scheduler-selected GPU"
region = payload.get("region") or "scheduler-selected region"
startup_ms = payload.get("startup_ms")
state = "cold-started" if payload.get("was_cold_start") else "already warm"
suffix = f"; startup_ms={startup_ms}" if startup_ms is not None else ""
print(f"{slug} {state} on {gpu_type} in {region}{suffix}; keep_warm={payload.get('\''keep_warm'\'')}")'Pick a verified target for repeatable runs. Failed or pending details appear on the status hover.
2 verified targets
Lowest warm model time among verified targets: 2.3s p50 warm model time across 6 samples.
Lowest estimated GPU price among verified targets: $1.82/GPU-hr; 2.5s p50 warm model time across 2 samples.
| GPU | Region | Status | VRAM | Cold start | Model time | Relative | Est. $/GPU-hr | Target |
|---|---|---|---|---|---|---|---|---|
| B200 | us-central1 | incompatible | — | — | — | — | $7.15 | — |
| B300 | uk-south1 | unavailable | — | — | — | — | $7.85 | — |
| H100 | — | not probed | — | — | — | — | — | — |
| H200fastest | eu-north2 | works | 5.3 GB | 27.3s | 2.3sp50 warm model time p95 4.0s · p99 4.1s · 6 samples | 65% · -35% | $4.50 | Use in playground |
| H200 | us-central1 | not probed | 5.1 GB | 27.0s(first run) | 1.5sp50 warm model time p95 2.0s · p99 2.3s · 10 samples | 100% | $4.50 | — |
| L40S | eu-north1 | works | — | 37.0s | 2.5sp50 warm model time p95 2.8s · p99 2.8s · 2 samples | 59% · -41% | $1.82 | Use in playground |
| RTX6000 | us-central1 | unavailable | — | — | — | — | $1.80 | — |
Model time uses the p50 warm model-reported execution time when available, then falls back to the latest probe time; p95/p99 and sample count appear when there is enough probe history. Cold start excludes the first (uncached) run. VRAM is the peak GPU memory seen during the probe. Relative compares each row's model time to the highlighted baseline (fastest row by default; hover any row to re-root). The fastest chip marks only verified supported GPU-region rows. Estimated on-demand GPU price (Nebius pay-as-you-go); shown for performance/price comparison. Configured minimum GPU memory: 24 GB.
/molecular-docking/diffdock/generateModelmit-diffdockVersionlatestGPUautomaticRegionautomaticSnippet target: mit-diffdock version latest using scheduler-selected GPU/region.
Client auth: Set FORGE_API_KEY to a real Forge API key before running copied curl, fetch, or SDK snippets. Browser SSO only authenticates this web session.
Open AccountFORGE_API_BASE=${FORGE_API_BASE:-'https://YOUR_FORGE_HOST'}
case "${FORGE_API_KEY:-}" in
""|replace-with-your-forge-api-key)
echo 'Set FORGE_API_KEY to a real Forge API key before running this snippet; browser SSO sessions are not sent to copied curl or SDK clients.' >&2
exit 1
;;
esac
forge_api_url() {
endpoint="$1"
base="${FORGE_API_BASE%/}"
case "$base:$endpoint" in
*/v1:/v1|*/v1:/v1/*|*/v1:/v1\?*) printf '%s%s\n' "$base" "${endpoint#/v1}" ;;
*) printf '%s%s\n' "$base" "$endpoint" ;;
esac
}
forge_print_response() {
response_file="$1"
if [ ! -s "$response_file" ]; then
printf '%s\n' '(empty response)'
return 0
fi
if command -v python3 >/dev/null 2>&1; then
python3 -m json.tool "$response_file" 2>/dev/null || cat "$response_file"
else
cat "$response_file"
fi
}
response_file="$(mktemp)"
if curl -sS --fail-with-body "$(forge_api_url '/molecular-docking/diffdock/generate')" \
--max-time "${FORGE_REQUEST_TIMEOUT_SECONDS:-600}" \
-H "Authorization: Bearer ${FORGE_API_KEY}" \
-H "Content-Type: application/json" \
-d '{
"steps": 18,
"ligand": "ZU6\n CCTOOLS-0919241044\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 4.7700 0.6810 0.3130 C 0 0 0 0 0\n 3.9180 -0.3290 -0.0750 C 0 0 0 0 0\n 1.5920 -1.1170 -0.5690 C 0 0 0 0 0\n -0.8170 -2.2390 1.2270 O 0 0 0 0 0\n -1.2310 -2.5010 0.1180 C 0 0 0 0 0\n -2.1610 -3.4640 -0.0440 N 0 0 0 0 0\n -2.6710 -4.1920 1.1190 C 0 0 0 0 0\n -0.7060 -1.7510 -1.0790 C 0 0 0 0 0\n 0.2870 -0.7670 -0.6410 N 0 0 0 0 0\n 1.9630 -2.2390 -0.8620 O 0 0 0 0 0\n 2.5500 -0.0780 -0.1620 C 0 0 0 0 0\n 4.2770 1.9420 0.6220 C 0 0 0 0 0\n 2.9280 2.2090 0.5480 C 0 0 0 0 0\n 2.0450 1.2050 0.1470 C 0 0 0 0 0\n 0.7090 1.4240 0.0610 N 0 0 0 0 0\n -0.1110 0.4900 -0.3110 C 0 0 0 0 0\n -1.5810 0.8150 -0.3810 C 0 0 0 0 0\n -1.8010 2.2730 0.0290 C 0 0 0 0 0\n -3.2700 2.5980 -0.0410 C 0 0 0 0 0\n -3.7010 3.8290 0.2770 O 0 0 0 0 0\n -4.0610 1.7510 -0.3840 O 0 0 0 0 0\n 5.8310 0.4900 0.3810 H 0 0 0 0 0\n 4.3070 -1.3090 -0.3110 H 0 0 0 0 0\n -2.4910 -3.6730 -0.9320 H 0 0 0 0 0\n -3.4090 -4.9250 0.7940 H 0 0 0 0 0\n -1.8480 -4.7030 1.6180 H 0 0 0 0 0\n -3.1360 -3.4910 1.8120 H 0 0 0 0 0\n -0.2400 -2.4530 -1.7720 H 0 0 0 0 0\n -1.5290 -1.2400 -1.5780 H 0 0 0 0 0\n 4.9600 2.7220 0.9250 H 0 0 0 0 0\n 2.5560 3.1930 0.7920 H 0 0 0 0 0\n -1.9380 0.6670 -1.4010 H 0 0 0 0 0\n -2.1310 0.1610 0.2950 H 0 0 0 0 0\n -1.4440 2.4210 1.0480 H 0 0 0 0 0\n -1.2510 2.9270 -0.6470 H 0 0 0 0 0\n -4.6530 3.9900 0.2170 H 0 0 0 0 0\n 1 2 1 0 0 0\n 1 22 1 0 0 0\n 2 11 2 0 0 0\n 2 23 1 0 0 0\n 3 10 2 0 0 0\n 3 9 1 0 0 0\n 5 4 2 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 6 24 1 0 0 0\n 7 25 1 0 0 0\n 7 26 1 0 0 0\n 7 27 1 0 0 0\n 8 5 1 0 0 0\n 8 28 1 0 0 0\n 8 29 1 0 0 0\n 9 8 1 0 0 0\n 11 3 1 0 0 0\n 12 1 2 0 0 0\n 12 13 1 0 0 0\n 12 30 1 0 0 0\n 13 14 2 0 0 0\n 13 31 1 0 0 0\n 14 11 1 0 0 0\n 14 15 1 0 0 0\n 15 16 2 0 0 0\n 16 9 1 0 0 0\n 16 17 1 0 0 0\n 17 32 1 0 0 0\n 17 33 1 0 0 0\n 18 19 1 0 0 0\n 18 17 1 0 0 0\n 18 34 1 0 0 0\n 18 35 1 0 0 0\n 19 20 1 0 0 0\n 20 36 1 0 0 0\n 21 19 2 0 0 0\nM END\n$$$$",
"protein": "ATOM 1 N PRO A1109 -7.773 -8.599 8.647 1.00 19.10 N \nATOM 2 CA PRO A1109 -6.848 -8.162 7.581 1.00 17.21 C \nATOM 3 C PRO A1109 -7.190 -8.893 6.273 1.00 16.69 C \nATOM 4 O PRO A1109 -8.032 -9.790 6.284 1.00 16.90 O \nATOM 5 CB PRO A1109 -5.460 -8.555 8.085 1.00 18.07 C \nATOM 6 CG PRO A1109 -5.729 -9.745 8.998 1.00 20.63 C \nATOM 7 CD PRO A1109 -7.061 -9.412 9.617 1.00 18.77 C \nATOM 8 N LEU A1110 -6.573 -8.507 5.152 1.00 13.72 N \nATOM 9 CA LEU A1110 -6.611 -9.342 3.931 1.00 13.43 C \nATOM 10 C LEU A1110 -5.910 -10.662 4.212 1.00 13.65 C \nATOM 11 O LEU A1110 -4.829 -10.727 4.818 1.00 13.16 O \nATOM 12 CB LEU A1110 -5.896 -8.666 2.758 1.00 13.75 C \nATOM 13 CG LEU A1110 -6.437 -7.340 2.264 1.00 15.04 C \nATOM 14 CD1 LEU A1110 -5.512 -6.724 1.227 1.00 16.47 C \nATOM 15 CD2 LEU A1110 -7.818 -7.521 1.685 1.00 17.01 C \nATOM 16 N PRO A1111 -6.468 -11.804 3.750 1.00 12.32 N \nATOM 17 CA PRO A1111 -5.813 -13.095 3.925 1.00 11.94 C \nATOM 18 C PRO A1111 -4.661 -13.388 2.968 1.00 11.95 C \nATOM 19 O PRO A1111 -4.036 -14.433 3.057 1.00 15.07 O \nATOM 20 CB PRO A1111 -6.986 -14.063 3.701 1.00 13.44 C \nATOM 21 CG PRO A1111 -7.853 -13.339 2.710 1.00 13.79 C \nATOM 22 CD PRO A1111 -7.819 -11.898 3.166 1.00 13.72 C \nATOM 23 N TRP A1112 -4.429 -12.486 2.015 1.00 11.47 N \nATOM 24 CA TRP A1112 -3.403 -12.655 0.977 1.00 11.27 C \nATOM 25 C TRP A1112 -3.207 -11.303 0.319 1.00 10.73 C \nATOM 26 O TRP A1112 -4.156 -10.526 0.250 1.00 11.30 O \nATOM 27 CB TRP A1112 -3.857 -13.664 -0.086 1.00 12.25 C \nATOM 28 CG TRP A1112 -2.843 -14.034 -1.113 1.00 11.74 C \nATOM 29 CD1 TRP A1112 -1.837 -14.949 -1.002 1.00 11.69 C \nATOM 30 CD2 TRP A1112 -2.711 -13.468 -2.426 1.00 11.01 C \nATOM 31 NE1 TRP A1112 -1.101 -14.990 -2.152 1.00 12.63 N \nATOM 32 CE2 TRP A1112 -1.612 -14.087 -3.048 1.00 11.07 C \nATOM 33 CE3 TRP A1112 -3.419 -12.490 -3.133 1.00 10.88 C \nATOM 34 CZ2 TRP A1112 -1.235 -13.766 -4.340 1.00 10.54 C \nATOM 35 CZ3 TRP A1112 -3.024 -12.167 -4.414 1.00 11.09 C \nATOM 36 CH2 TRP A1112 -1.968 -12.832 -5.023 1.00 10.84 C \nATOM 37 N CYS A1113 -2.057 -11.084 -0.264 1.00 10.07 N \nATOM 38 CA CYS A1113 -1.931 -9.999 -1.247 1.00 11.04 C \nATOM 39 C CYS A1113 -0.849 -10.388 -2.240 1.00 10.68 C \nATOM 40 O CYS A1113 -0.020 -11.277 -2.006 1.00 11.04 O \nATOM 41 CB CYS A1113 -1.675 -8.652 -0.585 1.00 10.77 C \nATOM 42 SG CYS A1113 0.040 -8.080 -0.441 1.00 9.63 S \nATOM 43 N PRO A1114 -0.859 -9.727 -3.408 1.00 11.08 N \nATOM 44 CA PRO A1114 0.050 -10.118 -4.473 1.00 11.38 C \nATOM 45 C PRO A1114 1.501 -9.681 -4.223 1.00 12.27 C \nATOM 46 O PRO A1114 2.402 -9.971 -5.022 1.00 13.39 O \nATOM 47 CB PRO A1114 -0.504 -9.396 -5.704 1.00 12.82 C \nATOM 48 CG PRO A1114 -1.380 -8.276 -5.147 1.00 13.98 C \nATOM 49 CD PRO A1114 -1.853 -8.724 -3.790 1.00 11.98 C \nATOM 50 N HIS A1115 1.749 -9.044 -3.089 1.00 11.21 N \nATOM 51 CA HIS A1115 3.140 -8.623 -2.771 1.00 10.47 C \nATOM 52 C HIS A1115 3.820 -9.575 -1.784 1.00 11.44 C \nATOM 53 O HIS A1115 4.973 -9.310 -1.463 1.00 11.88 O \nATOM 54 CB HIS A1115 3.146 -7.180 -2.259 1.00 9.25 C \nATOM 55 CG HIS A1115 2.462 -6.264 -3.203 1.00 9.29 C \nATOM 56 ND1 HIS A1115 1.151 -5.843 -3.100 1.00 10.49 N \nATOM 57 CD2 HIS A1115 2.952 -5.724 -4.359 1.00 10.29 C \nATOM 58 CE1 HIS A1115 0.868 -5.113 -4.169 1.00 11.07 C \nATOM 59 NE2 HIS A1115 1.949 -5.033 -4.957 1.00 11.00 N \nATOM 60 N LEU A1116 3.133 -10.589 -1.251 1.00 11.94 N \nATOM 61 CA LEU A1116 3.787 -11.549 -0.314 1.00 12.50 C \nATOM 62 C LEU A1116 5.035 -12.204 -0.945 1.00 12.65 C \nATOM 63 O LEU A1116 5.933 -12.607 -0.200 1.00 12.30 O \nATOM 64 CB LEU A1116 2.771 -12.580 0.163 1.00 12.27 C \nATOM 65 CG LEU A1116 1.640 -12.026 1.037 1.00 12.90 C \nATOM 66 CD1 LEU A1116 0.562 -13.087 1.203 1.00 13.95 C \nATOM 67 CD2 LEU A1116 2.167 -11.659 2.438 1.00 12.79 C \nATOM 68 N VAL A1117 5.124 -12.261 -2.273 1.00 13.42 N \nATOM 69 CA VAL A1117 6.303 -12.807 -3.002 1.00 14.44 C \nATOM 70 C VAL A1117 7.562 -12.019 -2.683 1.00 15.05 C \nATOM 71 O VAL A1117 8.637 -12.571 -2.860 1.00 16.01 O \nATOM 72 CB VAL A1117 6.071 -12.906 -4.518 1.00 15.09 C \nATOM 73 CG1 VAL A1117 5.023 -13.952 -4.803 1.00 16.36 C \nATOM 74 CG2 VAL A1117 5.701 -11.575 -5.147 1.00 15.10 C \nATOM 75 N ALA A1118 7.454 -10.777 -2.203 1.00 13.41 N \nATOM 76 CA ALA A1118 8.603 -9.890 -1.909 1.00 12.39 C \nATOM 77 C ALA A1118 9.049 -10.044 -0.456 1.00 13.01 C \nATOM 78 O ALA A1118 10.042 -9.398 -0.069 1.00 12.16 O \nATOM 79 CB ALA A1118 8.241 -8.452 -2.241 1.00 13.01 C \nATOM 80 N VAL A1119 8.344 -10.836 0.348 1.00 12.21 N \nATOM 81 CA VAL A1119 8.784 -11.100 1.756 1.00 12.33 C \nATOM 82 C VAL A1119 10.003 -12.022 1.712 1.00 13.52 C \nATOM 83 O VAL A1119 9.898 -13.146 1.082 1.00 14.63 O \nATOM 84 CB VAL A1119 7.659 -11.678 2.601 1.00 12.74 C \nATOM 85 CG1 VAL A1119 8.167 -12.090 3.985 1.00 12.50 C \nATOM 86 CG2 VAL A1119 6.521 -10.672 2.654 1.00 12.83 C \nATOM 87 N CYS A1120 11.123 -11.553 2.283 1.00 12.43 N \nATOM 88 CA CYS A1120 12.410 -12.271 2.180 1.00 13.28 C \nATOM 89 C CYS A1120 12.711 -13.011 3.476 1.00 14.64 C \nATOM 90 O CYS A1120 12.108 -12.809 4.536 1.00 14.22 O \nATOM 91 CB CYS A1120 13.511 -11.315 1.760 1.00 13.45 C \nATOM 92 SG CYS A1120 13.194 -10.614 0.120 1.00 13.66 S \nATOM 93 N PRO A1121 13.668 -13.950 3.415 1.00 14.93 N \nATOM 94 CA PRO A1121 13.959 -14.779 4.568 1.00 15.70 C \nATOM 95 C PRO A1121 14.477 -13.920 5.718 1.00 15.63 C \nATOM 96 O PRO A1121 15.221 -12.955 5.527 1.00 16.02 O \nATOM 97 CB PRO A1121 15.044 -15.739 4.044 1.00 15.80 C \nATOM 98 CG PRO A1121 14.761 -15.816 2.590 1.00 16.44 C \nATOM 99 CD PRO A1121 14.409 -14.390 2.224 1.00 16.57 C \nATOM 100 N ILE A1122 14.069 -14.336 6.906 1.00 17.74 N \nATOM 101 CA ILE A1122 14.437 -13.644 8.153 1.00 17.72 C \nATOM 102 C ILE A1122 15.934 -13.772 8.320 1.00 17.63 C \nATOM 103 O ILE A1122 16.487 -14.876 8.232 1.00 18.87 O \nATOM 104 CB ILE A1122 13.711 -14.224 9.366 1.00 19.97 C \nATOM 105 CG1 ILE A1122 12.193 -14.159 9.190 1.00 23.76 C \nATOM 106 CG2 ILE A1122 14.187 -13.504 10.607 1.00 21.29 C \nATOM 107 CD1 ILE A1122 11.458 -15.340 9.793 1.00 24.08 C \nATOM 108 N PRO A1123 16.623 -12.668 8.621 1.00 15.55 N \nATOM 109 CA PRO A1123 18.032 -12.803 8.976 1.00 15.61 C \nATOM 110 C PRO A1123 18.209 -13.778 10.160 1.00 15.63 C \nATOM 111 O PRO A1123 17.456 -13.820 11.133 1.00 15.64 O \nATOM 112 CB PRO A1123 18.467 -11.384 9.334 1.00 17.04 C \nATOM 113 CG PRO A1123 17.377 -10.468 8.747 1.00 17.16 C \nATOM 114 CD PRO A1123 16.115 -11.289 8.757 1.00 16.50 C \nATOM 115 N ALA A1124 19.285 -14.559 10.104 1.00 16.02 N \nATOM 116 CA ALA A1124 19.691 -15.447 11.213 1.00 16.18 C \nATOM 117 C ALA A1124 19.991 -14.638 12.487 1.00 16.58 C \nATOM 118 O ALA A1124 19.866 -15.241 13.580 1.00 20.74 O \nATOM 119 CB ALA A1124 20.904 -16.274 10.789 1.00 16.57 C \nATOM 120 N ALA A1125 20.322 -13.350 12.409 1.00 17.59 N \nATOM 121 CA ALA A1125 20.517 -12.500 13.614 1.00 19.84 C \nATOM 122 C ALA A1125 19.170 -12.329 14.330 1.00 21.15 C \nATOM 123 O ALA A1125 19.154 -12.031 15.557 1.00 22.45 O \nATOM 124 CB ALA A1125 21.110 -11.185 13.228 1.00 21.01 C \nATOM 125 N GLY A1126 18.066 -12.565 13.619 1.00 18.71 N \nATOM 126 CA GLY A1126 16.727 -12.388 14.182 1.00 19.05 C \nATOM 127 C GLY A1126 16.340 -10.914 14.098 1.00 17.21 C \nATOM 128 O GLY A1126 16.971 -10.142 13.364 1.00 20.21 O \nATOM 129 N LEU A1127 15.313 -10.565 14.835 1.00 14.43 N \nATOM 130 CA LEU A1127 14.768 -9.184 14.828 1.00 13.28 C \nATOM 131 C LEU A1127 15.023 -8.565 16.191 1.00 13.44 C \nATOM 132 O LEU A1127 14.967 -9.302 17.186 1.00 14.92 O \nATOM 133 CB LEU A1127 13.260 -9.244 14.585 1.00 13.62 C \nATOM 134 CG LEU A1127 12.860 -9.816 13.234 1.00 16.13 C \nATOM 135 CD1 LEU A1127 11.359 -9.938 13.137 1.00 18.39 C \nATOM 136 CD2 LEU A1127 13.413 -8.976 12.108 1.00 17.21 C \nATOM 137 N ASP A1128 15.118 -7.248 16.235 1.00 11.30 N \nATOM 138 CA ASP A1128 15.278 -6.486 17.478 1.00 12.24 C \nATOM 139 C ASP A1128 14.173 -5.450 17.511 1.00 10.72 C \nATOM 140 O ASP A1128 14.232 -4.434 16.803 1.00 10.11 O \nATOM 141 CB ASP A1128 16.614 -5.763 17.536 1.00 13.64 C \nATOM 142 CG ASP A1128 16.761 -4.945 18.805 1.00 15.45 C \nATOM 143 OD1 ASP A1128 15.846 -4.889 19.621 1.00 15.40 O \nATOM 144 OD2 ASP A1128 17.816 -4.296 18.918 1.00 23.80 O \nATOM 145 N VAL A1129 13.128 -5.754 18.251 1.00 11.03 N \nATOM 146 CA VAL A1129 11.914 -4.927 18.224 1.00 10.95 C \nATOM 147 C VAL A1129 12.206 -3.578 18.908 1.00 10.24 C \nATOM 148 O VAL A1129 11.343 -2.705 18.753 1.00 10.31 O \nATOM 149 CB VAL A1129 10.692 -5.611 18.849 1.00 11.69 C \nATOM 150 CG1 VAL A1129 10.413 -6.944 18.179 1.00 12.14 C \nATOM 151 CG2 VAL A1129 10.844 -5.764 20.350 1.00 12.94 C \nATOM 152 N THR A1130 13.372 -3.422 19.564 1.00 9.55 N \nATOM 153 CA THR A1130 13.728 -2.126 20.192 1.00 10.97 C \nATOM 154 C THR A1130 14.687 -1.349 19.308 1.00 11.29 C \nATOM 155 O THR A1130 15.223 -0.309 19.751 1.00 13.24 O \nATOM 156 CB THR A1130 14.271 -2.276 21.611 1.00 10.99 C \nATOM 157 OG1 THR A1130 15.561 -2.876 21.602 1.00 11.31 O \nATOM 158 CG2 THR A1130 13.324 -3.065 22.463 1.00 11.70 C \nATOM 159 N GLN A1131 14.944 -1.816 18.098 1.00 10.68 N \nATOM 160 CA GLN A1131 15.874 -1.134 17.195 1.00 10.91 C \nATOM 161 C GLN A1131 15.305 0.224 16.816 1.00 11.20 C \nATOM 162 O GLN A1131 14.118 0.358 16.487 1.00 10.97 O \nATOM 163 CB GLN A1131 16.069 -2.004 15.963 1.00 11.24 C \nATOM 164 CG GLN A1131 17.069 -1.470 14.958 1.00 11.17 C \nATOM 165 CD GLN A1131 17.421 -2.497 13.909 1.00 12.12 C \nATOM 166 OE1 GLN A1131 17.332 -3.706 14.134 1.00 14.35 O \nATOM 167 NE2 GLN A1131 17.874 -2.014 12.786 1.00 12.95 N \nATOM 168 N PRO A1132 16.127 1.285 16.813 1.00 10.58 N \nATOM 169 CA PRO A1132 15.613 2.601 16.482 1.00 10.01 C \nATOM 170 C PRO A1132 15.515 2.800 14.971 1.00 9.39 C \nATOM 171 O PRO A1132 16.056 2.014 14.161 1.00 8.82 O \nATOM 172 CB PRO A1132 16.652 3.561 17.066 1.00 11.68 C \nATOM 173 CG PRO A1132 17.898 2.766 17.093 1.00 11.94 C \nATOM 174 CD PRO A1132 17.499 1.309 17.306 1.00 11.65 C \nATOM 175 N CYS A1133 14.863 3.897 14.599 1.00 9.11 N \nATOM 176 CA CYS A1133 14.740 4.269 13.183 1.00 8.98 C \nATOM 177 C CYS A1133 16.120 4.470 12.591 1.00 10.48 C \nATOM 178 O CYS A1133 16.942 5.223 13.176 1.00 11.03 O \nATOM 179 CB CYS A1133 13.934 5.537 13.002 1.00 8.83 C \nATOM 180 SG CYS A1133 13.778 6.093 11.335 1.00 9.46 S \nATOM 181 N GLY A1134 16.346 3.859 11.429 1.00 9.56 N \nATOM 182 CA GLY A1134 17.653 3.979 10.768 1.00 11.10 C \nATOM 183 C GLY A1134 17.966 5.382 10.285 1.00 12.33 C \nATOM 184 O GLY A1134 19.159 5.640 10.012 1.00 14.73 O \nATOM 185 N AASP A1135 16.971 6.236 10.087 0.70 12.65 N \nATOM 186 N BASP A1135 16.988 6.284 10.224 0.30 12.20 N \nATOM 187 CA AASP A1135 17.174 7.646 9.652 0.70 13.86 C \nATOM 188 CA BASP A1135 17.167 7.649 9.659 0.30 12.26 C \nATOM 189 C AASP A1135 17.304 8.539 10.887 0.70 12.81 C \nATOM 190 C BASP A1135 17.191 8.716 10.758 0.30 11.77 C \nATOM 191 O AASP A1135 18.420 9.067 11.112 0.70 12.84 O \nATOM 192 O BASP A1135 18.052 9.626 10.695 0.30 11.11 O \nATOM 193 CB AASP A1135 16.056 8.097 8.701 0.70 14.27 C \nATOM 194 CB BASP A1135 16.056 7.976 8.665 0.30 12.25 C \nATOM 195 CG AASP A1135 16.140 7.488 7.307 0.70 17.39 C \nATOM 196 CG BASP A1135 16.340 9.262 7.922 0.30 13.13 C \nATOM 197 OD1AASP A1135 17.273 7.186 6.854 0.70 19.88 O \nATOM 198 OD1BASP A1135 17.112 10.072 8.454 0.30 13.92 O \nATOM 199 OD2AASP A1135 15.066 7.318 6.681 0.70 21.22 O \nATOM 200 OD2BASP A1135 15.834 9.408 6.811 0.30 14.09 O \nATOM 201 N CYS A1136 16.245 8.680 11.697 1.00 11.22 N \nATOM 202 CA CYS A1136 16.145 9.749 12.733 1.00 11.21 C \nATOM 203 C CYS A1136 16.503 9.229 14.112 1.00 11.27 C \nATOM 204 O CYS A1136 16.570 10.046 15.027 1.00 11.72 O \nATOM 205 CB CYS A1136 14.765 10.390 12.718 1.00 11.38 C \nATOM 206 SG CYS A1136 13.396 9.368 13.304 1.00 10.62 S \nATOM 207 N GLY A1137 16.686 7.931 14.287 1.00 12.24 N \nATOM 208 CA GLY A1137 17.070 7.351 15.594 1.00 12.42 C \nATOM 209 C GLY A1137 15.948 7.299 16.621 1.00 12.18 C \nATOM 210 O GLY A1137 16.214 6.852 17.747 1.00 12.87 O \nATOM 211 N THR A1138 14.683 7.632 16.268 1.00 10.90 N \nATOM 212 CA THR A1138 13.564 7.569 17.239 1.00 11.38 C \nATOM 213 C THR A1138 13.358 6.124 17.724 1.00 12.16 C \nATOM 214 O THR A1138 13.549 5.169 16.929 1.00 10.97 O \nATOM 215 CB THR A1138 12.250 8.113 16.685 1.00 13.05 C \nATOM 216 OG1 THR A1138 11.385 8.122 17.819 1.00 13.62 O \nATOM 217 CG2 THR A1138 11.626 7.285 15.587 1.00 11.93 C \nATOM 218 N ILE A1139 13.061 5.952 19.004 1.00 13.26 N \nATOM 219 CA ILE A1139 12.673 4.648 19.598 1.00 14.62 C \nATOM 220 C ILE A1139 11.181 4.412 19.377 1.00 14.32 C \nATOM 221 O ILE A1139 10.734 3.312 19.735 1.00 14.83 O \nATOM 222 CB ILE A1139 12.955 4.638 21.113 1.00 18.99 C \nATOM 223 CG1 ILE A1139 11.967 5.527 21.874 1.00 22.04 C \nATOM 224 CG2 ILE A1139 14.377 5.031 21.409 1.00 22.63 C \nATOM 225 CD1 ILE A1139 12.138 5.509 23.376 1.00 24.36 C \nATOM 226 N GLN A1140 10.434 5.392 18.883 1.00 13.73 N \nATOM 227 CA GLN A1140 8.951 5.306 18.829 1.00 14.70 C \nATOM 228 C GLN A1140 8.446 4.751 17.497 1.00 13.43 C \nATOM 229 O GLN A1140 8.843 5.244 16.456 1.00 12.08 O \nATOM 230 CB GLN A1140 8.339 6.694 19.009 1.00 14.86 C \nATOM 231 CG GLN A1140 8.629 7.277 20.360 1.00 17.47 C \nATOM 232 CD GLN A1140 7.933 8.607 20.518 1.00 18.56 C \nATOM 233 OE1 GLN A1140 6.715 8.709 20.371 1.00 21.53 O \nATOM 234 NE2 GLN A1140 8.716 9.624 20.800 1.00 20.40 N \nATOM 235 N GLU A1141 7.449 3.871 17.569 1.00 13.18 N \nATOM 236 CA GLU A1141 6.556 3.480 16.457 1.00 13.73 C \nATOM 237 C GLU A1141 7.406 3.021 15.265 1.00 10.79 C \nATOM 238 O GLU A1141 7.112 3.346 14.147 1.00 11.17 O \nATOM 239 CB GLU A1141 5.750 4.654 15.883 1.00 16.89 C \nATOM 240 CG GLU A1141 4.722 5.272 16.790 1.00 18.35 C \nATOM 241 CD GLU A1141 3.308 4.685 16.681 1.00 14.88 C \nATOM 242 OE1 GLU A1141 2.720 4.617 15.590 1.00 14.44 O \nATOM 243 OE2 GLU A1141 2.784 4.484 17.708 1.00 16.03 O \nATOM 244 N ASN A1142 8.415 2.206 15.511 1.00 9.86 N \nATOM 245 CA ASN A1142 9.186 1.676 14.380 1.00 8.63 C \nATOM 246 C ASN A1142 8.531 0.441 13.763 1.00 8.37 C \nATOM 247 O ASN A1142 7.852 -0.358 14.422 1.00 8.98 O \nATOM 248 CB ASN A1142 10.632 1.375 14.796 1.00 8.86 C \nATOM 249 CG ASN A1142 11.391 2.670 15.023 1.00 10.06 C \nATOM 250 OD1 ASN A1142 11.451 3.514 14.148 1.00 10.79 O \nATOM 251 ND2 ASN A1142 11.903 2.862 16.219 1.00 10.76 N \nATOM 252 N TRP A1143 8.841 0.262 12.497 1.00 8.06 N \nATOM 253 CA TRP A1143 8.425 -0.880 11.651 1.00 7.92 C \nATOM 254 C TRP A1143 9.686 -1.511 11.056 1.00 7.28 C \nATOM 255 O TRP A1143 10.712 -0.816 10.918 1.00 7.27 O \nATOM 256 CB TRP A1143 7.472 -0.449 10.549 1.00 7.64 C \nATOM 257 CG TRP A1143 6.167 0.157 10.998 1.00 8.46 C \nATOM 258 CD1 TRP A1143 5.973 1.283 11.751 1.00 9.18 C \nATOM 259 CD2 TRP A1143 4.862 -0.380 10.729 1.00 8.55 C \nATOM 260 NE1 TRP A1143 4.621 1.481 11.944 1.00 9.20 N \nATOM 261 CE2 TRP A1143 3.931 0.458 11.360 1.00 9.19 C \nATOM 262 CE3 TRP A1143 4.379 -1.494 10.035 1.00 8.67 C \nATOM 263 CZ2 TRP A1143 2.558 0.258 11.244 1.00 8.66 C \nATOM 264 CZ3 TRP A1143 3.034 -1.710 9.942 1.00 8.40 C \nATOM 265 CH2 TRP A1143 2.131 -0.833 10.542 1.00 8.94 C \nATOM 266 N VAL A1144 9.590 -2.772 10.631 1.00 7.34 N \nATOM 267 CA VAL A1144 10.728 -3.449 9.953 1.00 7.55 C \nATOM 268 C VAL A1144 10.232 -3.819 8.559 1.00 7.20 C \nATOM 269 O VAL A1144 9.120 -4.299 8.392 1.00 6.81 O \nATOM 270 CB VAL A1144 11.251 -4.656 10.748 1.00 7.90 C \nATOM 271 CG1 VAL A1144 10.200 -5.734 11.007 1.00 8.41 C \nATOM 272 CG2 VAL A1144 12.510 -5.217 10.087 1.00 8.61 C \nATOM 273 N CYS A1145 11.022 -3.530 7.554 1.00 7.39 N \nATOM 274 CA CYS A1145 10.724 -3.910 6.162 1.00 7.76 C \nATOM 275 C CYS A1145 10.938 -5.412 5.941 1.00 8.10 C \nATOM 276 O CYS A1145 12.004 -5.949 6.217 1.00 7.97 O \nATOM 277 CB CYS A1145 11.543 -3.090 5.197 1.00 7.38 C \nATOM 278 SG CYS A1145 11.137 -3.469 3.523 1.00 8.02 S \nATOM 279 N LEU A1146 9.911 -6.085 5.447 1.00 8.12 N \nATOM 280 CA LEU A1146 9.956 -7.546 5.282 1.00 8.50 C \nATOM 281 C LEU A1146 10.663 -7.930 3.976 1.00 9.87 C \nATOM 282 O LEU A1146 10.789 -9.154 3.775 1.00 9.14 O \nATOM 283 CB LEU A1146 8.536 -8.101 5.346 1.00 8.75 C \nATOM 284 CG LEU A1146 7.828 -7.913 6.696 1.00 9.28 C \nATOM 285 CD1 LEU A1146 6.482 -8.609 6.679 1.00 10.25 C \nATOM 286 CD2 LEU A1146 8.692 -8.377 7.862 1.00 10.14 C \nATOM 287 N SER A1147 11.213 -6.967 3.230 1.00 9.34 N \nATOM 288 CA SER A1147 12.107 -7.286 2.087 1.00 10.04 C \nATOM 289 C SER A1147 13.559 -7.224 2.567 1.00 10.04 C \nATOM 290 O SER A1147 14.251 -8.243 2.438 1.00 11.93 O \nATOM 291 CB SER A1147 11.812 -6.410 0.906 1.00 10.25 C \nATOM 292 OG SER A1147 10.507 -6.640 0.411 1.00 10.16 O \nATOM 293 N CYS A1148 14.018 -6.108 3.134 1.00 10.26 N \nATOM 294 CA CYS A1148 15.454 -5.934 3.414 1.00 9.66 C \nATOM 295 C CYS A1148 15.735 -5.748 4.908 1.00 9.96 C \nATOM 296 O CYS A1148 16.896 -5.575 5.276 1.00 9.68 O \nATOM 297 CB CYS A1148 16.066 -4.834 2.561 1.00 9.92 C \nATOM 298 SG CYS A1148 15.795 -3.184 3.125 1.00 12.11 S \nATOM 299 N TYR A1149 14.730 -5.843 5.781 1.00 8.81 N \nATOM 300 CA TYR A1149 14.888 -5.896 7.259 1.00 8.67 C \nATOM 301 C TYR A1149 15.586 -4.651 7.836 1.00 8.63 C \nATOM 302 O TYR A1149 16.043 -4.664 8.987 1.00 10.09 O \nATOM 303 CB TYR A1149 15.484 -7.239 7.683 1.00 9.11 C \nATOM 304 CG TYR A1149 14.497 -8.333 7.425 1.00 9.84 C \nATOM 305 CD1 TYR A1149 13.560 -8.664 8.382 1.00 11.12 C \nATOM 306 CD2 TYR A1149 14.434 -8.957 6.192 1.00 10.56 C \nATOM 307 CE1 TYR A1149 12.574 -9.604 8.134 1.00 11.02 C \nATOM 308 CE2 TYR A1149 13.479 -9.922 5.935 1.00 11.40 C \nATOM 309 CZ TYR A1149 12.584 -10.275 6.930 1.00 10.72 C \nATOM 310 OH TYR A1149 11.598 -11.163 6.678 1.00 13.84 O \nATOM 311 N GLN A1150 15.469 -3.527 7.127 1.00 8.76 N \nATOM 312 CA GLN A1150 15.769 -2.187 7.692 1.00 9.40 C \nATOM 313 C GLN A1150 14.578 -1.716 8.530 1.00 8.16 C \nATOM 314 O GLN A1150 13.402 -2.074 8.299 1.00 8.09 O \nATOM 315 CB GLN A1150 16.149 -1.179 6.631 1.00 9.65 C \nATOM 316 CG GLN A1150 17.502 -1.546 5.995 1.00 10.70 C \nATOM 317 CD GLN A1150 17.803 -0.779 4.744 1.00 12.94 C \nATOM 318 OE1 GLN A1150 17.230 0.256 4.447 1.00 14.38 O \nATOM 319 NE2 GLN A1150 18.741 -1.308 3.963 1.00 14.73 N \nATOM 320 N VAL A1151 14.897 -0.930 9.543 1.00 7.43 N \nATOM 321 CA VAL A1151 13.926 -0.453 10.550 1.00 7.31 C \nATOM 322 C VAL A1151 13.758 1.043 10.417 1.00 7.85 C \nATOM 323 O VAL A1151 14.767 1.766 10.480 1.00 8.06 O \nATOM 324 CB VAL A1151 14.350 -0.862 11.975 1.00 7.42 C \nATOM 325 CG1 VAL A1151 13.429 -0.245 13.022 1.00 7.32 C \nATOM 326 CG2 VAL A1151 14.403 -2.381 12.130 1.00 7.44 C \nATOM 327 N TYR A1152 12.515 1.497 10.278 1.00 7.19 N \nATOM 328 CA TYR A1152 12.231 2.933 10.088 1.00 7.53 C \nATOM 329 C TYR A1152 10.940 3.307 10.784 1.00 7.26 C \nATOM 330 O TYR A1152 10.071 2.402 10.920 1.00 6.72 O \nATOM 331 CB TYR A1152 12.177 3.348 8.618 1.00 8.29 C \nATOM 332 CG TYR A1152 13.464 3.153 7.855 1.00 8.87 C \nATOM 333 CD1 TYR A1152 14.531 4.018 8.056 1.00 10.16 C \nATOM 334 CD2 TYR A1152 13.559 2.175 6.874 1.00 9.67 C \nATOM 335 CE1 TYR A1152 15.709 3.834 7.364 1.00 11.16 C \nATOM 336 CE2 TYR A1152 14.757 1.969 6.184 1.00 9.97 C \nATOM 337 CZ TYR A1152 15.807 2.832 6.419 1.00 11.87 C \nATOM 338 OH TYR A1152 17.001 2.616 5.763 1.00 13.38 O \nATOM 339 N CYS A1153 10.785 4.576 11.143 1.00 7.63 N \nATOM 340 CA CYS A1153 9.606 4.962 11.948 1.00 7.99 C \nATOM 341 C CYS A1153 8.312 5.072 11.122 1.00 7.90 C \nATOM 342 O CYS A1153 8.317 5.325 9.905 1.00 8.09 O \nATOM 343 CB CYS A1153 9.847 6.246 12.732 1.00 8.67 C \nATOM 344 SG CYS A1153 10.207 7.706 11.718 1.00 9.28 S \nATOM 345 N GLY A1154 7.221 4.955 11.845 1.00 8.17 N \nATOM 346 CA GLY A1154 5.870 5.065 11.286 1.00 8.02 C \nATOM 347 C GLY A1154 5.492 6.482 10.883 1.00 9.19 C \nATOM 348 O GLY A1154 6.124 7.482 11.260 1.00 9.78 O \nATOM 349 N ARG A1155 4.383 6.556 10.179 1.00 9.84 N \nATOM 350 CA ARG A1155 3.917 7.858 9.620 1.00 10.93 C \nATOM 351 C ARG A1155 3.481 8.858 10.696 1.00 10.66 C \nATOM 352 O ARG A1155 3.552 10.063 10.395 1.00 12.12 O \nATOM 353 CB ARG A1155 2.770 7.602 8.657 1.00 12.23 C \nATOM 354 CG ARG A1155 1.511 7.079 9.315 1.00 13.80 C \nATOM 355 CD ARG A1155 0.588 6.532 8.291 1.00 15.94 C \nATOM 356 NE ARG A1155 -0.627 5.965 8.786 1.00 15.81 N \nATOM 357 CZ ARG A1155 -1.827 6.531 8.744 1.00 19.25 C \nATOM 358 NH1 ARG A1155 -2.888 5.860 9.154 1.00 20.17 N \nATOM 359 NH2 ARG A1155 -1.931 7.772 8.329 1.00 21.26 N \nATOM 360 N TYR A1156 3.154 8.435 11.903 1.00 11.04 N \nATOM 361 CA TYR A1156 2.766 9.375 12.986 1.00 11.34 C \nATOM 362 C TYR A1156 3.993 9.932 13.684 1.00 12.03 C \nATOM 363 O TYR A1156 3.841 10.928 14.450 1.00 11.89 O \nATOM 364 CB TYR A1156 1.783 8.716 13.953 1.00 11.43 C \nATOM 365 CG TYR A1156 0.438 8.440 13.324 1.00 12.01 C \nATOM 366 CD1 TYR A1156 -0.283 9.460 12.702 1.00 12.04 C \nATOM 367 CD2 TYR A1156 -0.088 7.176 13.279 1.00 13.66 C \nATOM 368 CE1 TYR A1156 -1.531 9.231 12.132 1.00 13.11 C \nATOM 369 CE2 TYR A1156 -1.342 6.932 12.738 1.00 15.35 C \nATOM 370 CZ TYR A1156 -2.053 7.953 12.124 1.00 14.88 C \nATOM 371 OH TYR A1156 -3.294 7.691 11.601 1.00 15.45 O \nATOM 372 N ILE A1157 5.200 9.414 13.415 1.00 10.78 N \nATOM 373 CA ILE A1157 6.471 9.988 13.943 1.00 12.03 C \nATOM 374 C ILE A1157 7.059 10.815 12.802 1.00 12.11 C \nATOM 375 O ILE A1157 6.550 11.935 12.539 1.00 13.11 O \nATOM 376 CB ILE A1157 7.378 8.898 14.539 1.00 12.32 C \nATOM 377 CG1 ILE A1157 6.586 7.997 15.483 1.00 13.66 C \nATOM 378 CG2 ILE A1157 8.559 9.559 15.257 1.00 14.07 C \nATOM 379 CD1 ILE A1157 6.088 8.756 16.698 1.00 15.69 C \nATOM 380 N ASN A1158 8.008 10.302 12.055 1.00 11.69 N \nATOM 381 CA ASN A1158 8.678 11.098 11.006 1.00 11.38 C \nATOM 382 C ASN A1158 8.537 10.439 9.642 1.00 11.01 C \nATOM 383 O ASN A1158 9.075 11.005 8.686 1.00 12.26 O \nATOM 384 CB ASN A1158 10.123 11.368 11.373 1.00 11.85 C \nATOM 385 CG ASN A1158 10.238 12.265 12.589 1.00 13.27 C \nATOM 386 OD1 ASN A1158 9.494 13.247 12.694 1.00 15.57 O \nATOM 387 ND2 ASN A1158 11.141 11.930 13.482 1.00 13.61 N \nATOM 388 N GLY A1159 7.747 9.358 9.560 1.00 9.77 N \nATOM 389 CA GLY A1159 7.398 8.765 8.260 1.00 10.04 C \nATOM 390 C GLY A1159 8.570 8.209 7.492 1.00 9.41 C \nATOM 391 O GLY A1159 8.522 8.147 6.250 1.00 8.94 O \nATOM 392 N HIS A1160 9.603 7.735 8.142 1.00 9.32 N \nATOM 393 CA HIS A1160 10.784 7.187 7.421 1.00 9.07 C \nATOM 394 C HIS A1160 10.475 5.838 6.778 1.00 8.79 C \nATOM 395 O HIS A1160 11.049 5.568 5.742 1.00 9.07 O \nATOM 396 CB HIS A1160 12.038 7.188 8.292 1.00 9.28 C \nATOM 397 CG HIS A1160 12.461 8.597 8.554 1.00 9.56 C \nATOM 398 ND1 HIS A1160 12.690 9.107 9.838 1.00 10.46 N \nATOM 399 CD2 HIS A1160 12.672 9.616 7.689 1.00 12.12 C \nATOM 400 CE1 HIS A1160 13.020 10.389 9.707 1.00 10.84 C \nATOM 401 NE2 HIS A1160 13.016 10.724 8.412 1.00 11.41 N \nATOM 402 N MET A1161 9.554 5.039 7.322 1.00 8.19 N \nATOM 403 CA MET A1161 9.251 3.785 6.599 1.00 7.96 C \nATOM 404 C MET A1161 8.478 4.077 5.312 1.00 8.33 C \nATOM 405 O MET A1161 8.749 3.433 4.312 1.00 8.78 O \nATOM 406 CB MET A1161 8.515 2.759 7.468 1.00 7.84 C \nATOM 407 CG MET A1161 8.396 1.418 6.751 1.00 7.07 C \nATOM 408 SD MET A1161 10.009 0.667 6.370 1.00 7.69 S \nATOM 409 CE MET A1161 10.382 -0.088 7.948 1.00 8.01 C \nATOM 410 N ALEU A1162 7.577 5.061 5.339 0.60 9.00 N \nATOM 411 N BLEU A1162 7.520 5.020 5.298 0.40 8.58 N \nATOM 412 CA ALEU A1162 6.828 5.505 4.146 0.60 9.74 C \nATOM 413 CA BLEU A1162 6.831 5.378 4.026 0.40 8.91 C \nATOM 414 C ALEU A1162 7.815 6.037 3.094 0.60 9.42 C \nATOM 415 C BLEU A1162 7.891 5.936 3.060 0.40 9.04 C \nATOM 416 O ALEU A1162 7.669 5.754 1.880 0.60 10.44 O \nATOM 417 O BLEU A1162 7.904 5.505 1.874 0.40 9.30 O \nATOM 418 CB ALEU A1162 5.852 6.576 4.634 0.60 10.50 C \nATOM 419 CB BLEU A1162 5.670 6.360 4.263 0.40 9.05 C \nATOM 420 CG ALEU A1162 4.924 7.168 3.591 0.60 11.98 C \nATOM 421 CG BLEU A1162 4.879 6.777 3.012 0.40 9.47 C \nATOM 422 CD1ALEU A1162 4.199 6.090 2.799 0.60 11.77 C \nATOM 423 CD1BLEU A1162 4.224 5.594 2.295 0.40 9.24 C \nATOM 424 CD2ALEU A1162 3.929 8.133 4.217 0.60 12.41 C \nATOM 425 CD2BLEU A1162 3.830 7.838 3.367 0.40 9.64 C \nATOM 426 N GLN A1163 8.842 6.750 3.537 1.00 9.55 N \nATOM 427 CA GLN A1163 9.906 7.247 2.645 1.00 10.29 C \nATOM 428 C GLN A1163 10.681 6.052 2.066 1.00 9.54 C \nATOM 429 O GLN A1163 11.015 6.037 0.865 1.00 10.49 O \nATOM 430 CB GLN A1163 10.828 8.196 3.404 1.00 13.04 C \nATOM 431 CG GLN A1163 11.964 8.741 2.559 1.00 18.34 C \nATOM 432 CD GLN A1163 12.799 9.689 3.394 1.00 23.97 C \nATOM 433 OE1 GLN A1163 12.281 10.359 4.275 1.00 25.07 O \nATOM 434 NE2 GLN A1163 14.099 9.738 3.122 1.00 33.76 N \nATOM 435 N HIS A1164 11.017 5.079 2.905 1.00 8.93 N \nATOM 436 CA HIS A1164 11.728 3.874 2.460 1.00 8.34 C \nATOM 437 C HIS A1164 10.898 3.179 1.378 1.00 7.96 C \nATOM 438 O HIS A1164 11.446 2.723 0.364 1.00 9.14 O \nATOM 439 CB HIS A1164 12.027 2.964 3.641 1.00 8.26 C \nATOM 440 CG HIS A1164 12.612 1.656 3.207 1.00 7.96 C \nATOM 441 ND1 HIS A1164 13.910 1.574 2.660 1.00 9.10 N \nATOM 442 CD2 HIS A1164 12.113 0.393 3.210 1.00 8.33 C \nATOM 443 CE1 HIS A1164 14.138 0.287 2.430 1.00 8.51 C \nATOM 444 NE2 HIS A1164 13.041 -0.474 2.686 1.00 8.80 N \nATOM 445 N HIS A1165 9.600 3.034 1.594 1.00 8.37 N \nATOM 446 CA HIS A1165 8.739 2.423 0.569 1.00 7.85 C \nATOM 447 C HIS A1165 8.875 3.217 -0.741 1.00 8.34 C \nATOM 448 O HIS A1165 8.965 2.603 -1.812 1.00 9.42 O \nATOM 449 CB HIS A1165 7.288 2.400 1.030 1.00 8.52 C \nATOM 450 CG HIS A1165 6.351 2.115 -0.090 1.00 8.34 C \nATOM 451 ND1 HIS A1165 6.249 0.880 -0.679 1.00 8.55 N \nATOM 452 CD2 HIS A1165 5.549 2.946 -0.797 1.00 8.16 C \nATOM 453 CE1 HIS A1165 5.434 0.978 -1.712 1.00 9.47 C \nATOM 454 NE2 HIS A1165 4.970 2.213 -1.804 1.00 9.74 N \nATOM 455 N GLY A1166 8.856 4.531 -0.636 1.00 8.87 N \nATOM 456 CA GLY A1166 8.840 5.361 -1.856 1.00 9.27 C \nATOM 457 C GLY A1166 10.131 5.162 -2.601 1.00 9.60 C \nATOM 458 O GLY A1166 10.105 5.218 -3.845 1.00 10.28 O \nATOM 459 N ASN A1167 11.259 4.998 -1.925 1.00 10.43 N \nATOM 460 CA ASN A1167 12.531 4.984 -2.673 1.00 12.53 C \nATOM 461 C ASN A1167 13.025 3.570 -2.925 1.00 12.02 C \nATOM 462 O ASN A1167 13.980 3.419 -3.723 1.00 12.00 O \nATOM 463 CB ASN A1167 13.573 5.862 -2.014 1.00 15.05 C \nATOM 464 CG ASN A1167 14.019 5.339 -0.681 1.00 16.57 C \nATOM 465 OD1 ASN A1167 14.284 4.143 -0.556 1.00 20.57 O \nATOM 466 ND2 ASN A1167 14.181 6.247 0.278 1.00 19.61 N \nATOM 467 N SER A1168 12.350 2.535 -2.412 1.00 9.75 N \nATOM 468 CA SER A1168 12.751 1.135 -2.658 1.00 9.79 C \nATOM 469 C SER A1168 11.677 0.359 -3.442 1.00 9.73 C \nATOM 470 O SER A1168 12.037 -0.669 -4.070 1.00 11.15 O \nATOM 471 CB SER A1168 13.057 0.426 -1.353 1.00 10.12 C \nATOM 472 OG SER A1168 11.866 0.228 -0.610 1.00 9.91 O \nATOM 473 N GLY A1169 10.415 0.751 -3.242 1.00 9.88 N \nATOM 474 CA GLY A1169 9.243 0.015 -3.726 1.00 9.11 C \nATOM 475 C GLY A1169 8.880 -1.175 -2.856 1.00 9.34 C \nATOM 476 O GLY A1169 7.967 -1.930 -3.224 1.00 10.07 O \nATOM 477 N HIS A1170 9.611 -1.418 -1.772 1.00 8.82 N \nATOM 478 CA HIS A1170 9.332 -2.579 -0.910 1.00 8.43 C \nATOM 479 C HIS A1170 7.922 -2.478 -0.341 1.00 8.30 C \nATOM 480 O HIS A1170 7.534 -1.431 0.167 1.00 8.97 O \nATOM 481 CB HIS A1170 10.392 -2.768 0.171 1.00 8.61 C \nATOM 482 CG HIS A1170 11.746 -3.055 -0.326 1.00 8.31 C \nATOM 483 ND1 HIS A1170 12.843 -2.883 0.460 1.00 8.55 N \nATOM 484 CD2 HIS A1170 12.164 -3.435 -1.560 1.00 8.59 C \nATOM 485 CE1 HIS A1170 13.923 -3.242 -0.243 1.00 8.34 C \nATOM 486 NE2 HIS A1170 13.524 -3.596 -1.505 1.00 8.83 N \nATOM 487 N PRO A1171 7.130 -3.572 -0.438 1.00 7.44 N \nATOM 488 CA PRO A1171 5.703 -3.493 -0.190 1.00 7.74 C \nATOM 489 C PRO A1171 5.241 -3.601 1.276 1.00 6.94 C \nATOM 490 O PRO A1171 4.293 -2.880 1.635 1.00 6.85 O \nATOM 491 CB PRO A1171 5.160 -4.705 -0.985 1.00 8.01 C \nATOM 492 CG PRO A1171 6.293 -5.693 -1.010 1.00 8.09 C \nATOM 493 CD PRO A1171 7.526 -4.839 -1.093 1.00 8.35 C \nATOM 494 N LEU A1172 5.839 -4.534 2.022 1.00 7.34 N \nATOM 495 CA LEU A1172 5.262 -5.062 3.278 1.00 7.80 C \nATOM 496 C LEU A1172 6.184 -4.732 4.435 1.00 7.16 C \nATOM 497 O LEU A1172 7.416 -5.019 4.367 1.00 7.86 O \nATOM 498 CB LEU A1172 5.010 -6.575 3.168 1.00 8.07 C \nATOM 499 CG LEU A1172 3.712 -6.913 2.440 1.00 9.60 C \nATOM 500 CD1 LEU A1172 3.775 -8.254 1.684 1.00 10.33 C \nATOM 501 CD2 LEU A1172 2.551 -6.894 3.432 1.00 9.90 C \nATOM 502 N VAL A1173 5.587 -4.193 5.481 1.00 6.80 N \nATOM 503 CA VAL A1173 6.317 -3.741 6.691 1.00 7.21 C \nATOM 504 C VAL A1173 5.565 -4.256 7.923 1.00 7.63 C \nATOM 505 O VAL A1173 4.337 -4.358 7.909 1.00 7.33 O \nATOM 506 CB VAL A1173 6.506 -2.207 6.660 1.00 7.73 C \nATOM 507 CG1 VAL A1173 7.394 -1.817 5.491 1.00 8.09 C \nATOM 508 CG2 VAL A1173 5.173 -1.457 6.615 1.00 8.20 C \nATOM 509 N LEU A1174 6.305 -4.614 8.945 1.00 7.47 N \nATOM 510 CA LEU A1174 5.780 -5.175 10.182 1.00 8.23 C \nATOM 511 C LEU A1174 5.969 -4.173 11.311 1.00 7.78 C \nATOM 512 O LEU A1174 7.077 -3.667 11.557 1.00 8.13 O \nATOM 513 CB LEU A1174 6.518 -6.482 10.462 1.00 8.90 C \nATOM 514 CG LEU A1174 6.136 -7.217 11.738 1.00 10.00 C \nATOM 515 CD1 LEU A1174 4.727 -7.800 11.596 1.00 10.86 C \nATOM 516 CD2 LEU A1174 7.157 -8.291 12.035 1.00 12.01 C \nATOM 517 N SER A1175 4.882 -3.953 12.036 1.00 7.99 N \nATOM 518 CA SER A1175 4.848 -3.024 13.183 1.00 7.69 C \nATOM 519 C SER A1175 5.468 -3.645 14.419 1.00 8.64 C \nATOM 520 O SER A1175 5.049 -4.736 14.845 1.00 9.23 O \nATOM 521 CB SER A1175 3.443 -2.673 13.503 1.00 8.03 C \nATOM 522 OG SER A1175 3.425 -1.872 14.689 1.00 10.24 O \nATOM 523 N TYR A1176 6.426 -2.957 15.030 1.00 9.18 N \nATOM 524 CA TYR A1176 6.983 -3.448 16.316 1.00 9.19 C \nATOM 525 C TYR A1176 6.032 -3.116 17.459 1.00 12.09 C \nATOM 526 O TYR A1176 6.336 -3.544 18.577 1.00 15.02 O \nATOM 527 CB TYR A1176 8.396 -2.918 16.461 1.00 8.59 C \nATOM 528 CG TYR A1176 9.433 -3.702 15.675 1.00 8.52 C \nATOM 529 CD1 TYR A1176 9.231 -5.007 15.253 1.00 8.83 C \nATOM 530 CD2 TYR A1176 10.636 -3.107 15.350 1.00 8.80 C \nATOM 531 CE1 TYR A1176 10.245 -5.700 14.606 1.00 8.84 C \nATOM 532 CE2 TYR A1176 11.652 -3.791 14.710 1.00 9.32 C \nATOM 533 CZ TYR A1176 11.460 -5.100 14.351 1.00 9.69 C \nATOM 534 OH TYR A1176 12.465 -5.811 13.736 1.00 10.72 O \nATOM 535 N ILE A1177 4.977 -2.328 17.238 1.00 10.56 N \nATOM 536 CA ILE A1177 3.966 -2.008 18.289 1.00 12.34 C \nATOM 537 C ILE A1177 3.008 -3.183 18.449 1.00 13.55 C \nATOM 538 O ILE A1177 2.776 -3.598 19.593 1.00 15.04 O \nATOM 539 CB ILE A1177 3.159 -0.739 17.954 1.00 15.71 C \nATOM 540 CG1 ILE A1177 4.034 0.508 17.766 1.00 19.68 C \nATOM 541 CG2 ILE A1177 2.081 -0.528 19.018 1.00 17.21 C \nATOM 542 CD1 ILE A1177 4.739 0.967 18.991 1.00 22.86 C \nATOM 543 N ASP A1178 2.484 -3.738 17.371 1.00 11.30 N \nATOM 544 CA ASP A1178 1.397 -4.749 17.482 1.00 11.55 C \nATOM 545 C ASP A1178 1.573 -5.930 16.525 1.00 11.93 C \nATOM 546 O ASP A1178 0.695 -6.821 16.517 1.00 12.64 O \nATOM 547 CB ASP A1178 0.029 -4.095 17.289 1.00 12.81 C \nATOM 548 CG ASP A1178 -0.240 -3.554 15.908 1.00 13.59 C \nATOM 549 OD1 ASP A1178 0.617 -3.665 15.025 1.00 11.83 O \nATOM 550 OD2 ASP A1178 -1.358 -2.997 15.712 1.00 17.70 O \nATOM 551 N LEU A1179 2.701 -6.009 15.823 1.00 10.69 N \nATOM 552 CA LEU A1179 3.060 -7.154 14.931 1.00 11.37 C \nATOM 553 C LEU A1179 1.990 -7.332 13.845 1.00 11.44 C \nATOM 554 O LEU A1179 1.912 -8.431 13.281 1.00 12.69 O \nATOM 555 CB LEU A1179 3.259 -8.447 15.755 1.00 12.54 C \nATOM 556 CG LEU A1179 4.183 -8.357 16.964 1.00 14.84 C \nATOM 557 CD1 LEU A1179 4.346 -9.730 17.589 1.00 15.25 C \nATOM 558 CD2 LEU A1179 5.524 -7.763 16.619 1.00 14.90 C \nATOM 559 N SER A1180 1.311 -6.261 13.437 1.00 11.08 N \nATOM 560 CA SER A1180 0.486 -6.200 12.201 1.00 10.36 C \nATOM 561 C SER A1180 1.418 -5.936 11.014 1.00 9.08 C \nATOM 562 O SER A1180 2.433 -5.255 11.200 1.00 9.80 O \nATOM 563 CB SER A1180 -0.534 -5.129 12.269 1.00 12.69 C \nATOM 564 OG SER A1180 0.102 -3.852 12.485 1.00 18.56 O \nATOM 565 N ALA A1181 1.070 -6.434 9.840 1.00 9.40 N \nATOM 566 CA ALA A1181 1.823 -6.261 8.577 1.00 8.93 C \nATOM 567 C ALA A1181 0.980 -5.437 7.619 1.00 9.39 C \nATOM 568 O ALA A1181 -0.174 -5.760 7.402 1.00 9.29 O \nATOM 569 CB ALA A1181 2.242 -7.589 7.981 1.00 9.48 C \nATOM 570 N TRP A1182 1.538 -4.318 7.140 1.00 8.35 N \nATOM 571 CA TRP A1182 0.882 -3.342 6.256 1.00 8.54 C \nATOM 572 C TRP A1182 1.493 -3.507 4.882 1.00 8.75 C \nATOM 573 O TRP A1182 2.728 -3.520 4.799 1.00 7.78 O \nATOM 574 CB TRP A1182 1.059 -1.897 6.766 1.00 8.70 C \nATOM 575 CG TRP A1182 0.420 -0.841 5.923 1.00 9.31 C \nATOM 576 CD1 TRP A1182 1.041 -0.006 5.034 1.00 9.28 C \nATOM 577 CD2 TRP A1182 -0.964 -0.463 5.927 1.00 10.12 C \nATOM 578 NE1 TRP A1182 0.130 0.832 4.457 1.00 10.21 N \nATOM 579 CE2 TRP A1182 -1.105 0.601 5.003 1.00 9.77 C \nATOM 580 CE3 TRP A1182 -2.081 -0.917 6.636 1.00 10.31 C \nATOM 581 CZ2 TRP A1182 -2.335 1.207 4.767 1.00 11.15 C \nATOM 582 CZ3 TRP A1182 -3.287 -0.311 6.394 1.00 11.72 C \nATOM 583 CH2 TRP A1182 -3.405 0.711 5.458 1.00 11.09 C \nATOM 584 N CYS A1183 0.660 -3.540 3.860 1.00 8.26 N \nATOM 585 CA CYS A1183 1.119 -3.433 2.472 1.00 8.83 C \nATOM 586 C CYS A1183 0.841 -2.032 1.977 1.00 8.81 C \nATOM 587 O CYS A1183 -0.331 -1.633 1.893 1.00 8.24 O \nATOM 588 CB CYS A1183 0.481 -4.472 1.576 1.00 9.16 C \nATOM 589 SG CYS A1183 1.062 -4.295 -0.135 1.00 8.46 S \nATOM 590 N TYR A1184 1.879 -1.357 1.541 1.00 7.96 N \nATOM 591 CA TYR A1184 1.696 0.042 1.089 1.00 8.83 C \nATOM 592 C TYR A1184 0.945 0.102 -0.236 1.00 9.13 C \nATOM 593 O TYR A1184 0.341 1.159 -0.530 1.00 10.98 O \nATOM 594 CB TYR A1184 3.036 0.746 0.935 1.00 8.43 C \nATOM 595 CG TYR A1184 3.684 1.131 2.233 1.00 8.17 C \nATOM 596 CD1 TYR A1184 3.179 2.149 3.026 1.00 8.39 C \nATOM 597 CD2 TYR A1184 4.843 0.496 2.651 1.00 8.43 C \nATOM 598 CE1 TYR A1184 3.810 2.552 4.194 1.00 8.06 C \nATOM 599 CE2 TYR A1184 5.443 0.850 3.845 1.00 8.58 C \nATOM 600 CZ TYR A1184 4.939 1.881 4.617 1.00 8.43 C \nATOM 601 OH TYR A1184 5.581 2.246 5.772 1.00 9.28 O \nATOM 602 N TYR A1185 1.093 -0.885 -1.086 1.00 8.74 N \nATOM 603 CA TYR A1185 0.408 -0.932 -2.390 1.00 9.08 C \nATOM 604 C TYR A1185 -1.077 -1.208 -2.212 1.00 9.38 C \nATOM 605 O TYR A1185 -1.903 -0.474 -2.796 1.00 11.01 O \nATOM 606 CB TYR A1185 0.998 -2.012 -3.275 1.00 9.08 C \nATOM 607 CG TYR A1185 2.407 -1.723 -3.740 1.00 9.90 C \nATOM 608 CD1 TYR A1185 2.675 -0.873 -4.787 1.00 10.38 C \nATOM 609 CD2 TYR A1185 3.478 -2.352 -3.142 1.00 10.03 C \nATOM 610 CE1 TYR A1185 3.977 -0.706 -5.240 1.00 11.18 C \nATOM 611 CE2 TYR A1185 4.784 -2.123 -3.531 1.00 9.98 C \nATOM 612 CZ TYR A1185 5.033 -1.330 -4.632 1.00 10.54 C \nATOM 613 OH TYR A1185 6.327 -1.163 -5.072 1.00 10.61 O \nATOM 614 N CYS A1186 -1.397 -2.242 -1.420 1.00 10.10 N \nATOM 615 CA CYS A1186 -2.808 -2.674 -1.209 1.00 10.61 C \nATOM 616 C CYS A1186 -3.443 -1.695 -0.227 1.00 11.17 C \nATOM 617 O CYS A1186 -4.701 -1.683 -0.164 1.00 12.57 O \nATOM 618 CB CYS A1186 -2.828 -4.124 -0.744 1.00 11.43 C \nATOM 619 SG CYS A1186 -2.212 -5.287 -2.010 1.00 13.36 S \nATOM 620 N GLN A1187 -2.682 -0.862 0.501 1.00 11.09 N \nATOM 621 CA GLN A1187 -3.222 0.109 1.499 1.00 13.00 C \nATOM 622 C GLN A1187 -4.111 -0.649 2.483 1.00 12.99 C \nATOM 623 O GLN A1187 -5.271 -0.252 2.768 1.00 14.52 O \nATOM 624 CB GLN A1187 -3.948 1.258 0.789 1.00 15.25 C \nATOM 625 CG GLN A1187 -3.155 1.810 -0.379 1.00 19.69 C \nATOM 626 CD GLN A1187 -3.937 2.912 -1.063 1.00 24.88 C \nATOM 627 OE1 GLN A1187 -4.527 2.721 -2.125 1.00 31.02 O \nATOM 628 NE2 GLN A1187 -3.987 4.053 -0.417 1.00 27.34 N \nATOM 629 N ALA A1188 -3.576 -1.741 2.981 1.00 11.47 N \nATOM 630 CA ALA A1188 -4.295 -2.650 3.884 1.00 11.35 C \nATOM 631 C ALA A1188 -3.346 -3.472 4.717 1.00 10.36 C \nATOM 632 O ALA A1188 -2.186 -3.743 4.318 1.00 10.03 O \nATOM 633 CB ALA A1188 -5.198 -3.575 3.125 1.00 12.15 C \nATOM 634 N TYR A1189 -3.859 -3.977 5.824 1.00 10.28 N \nATOM 635 CA TYR A1189 -3.177 -5.016 6.593 1.00 10.07 C \nATOM 636 C TYR A1189 -3.366 -6.356 5.921 1.00 10.27 C \nATOM 637 O TYR A1189 -4.427 -6.627 5.324 1.00 10.25 O \nATOM 638 CB TYR A1189 -3.726 -5.043 8.012 1.00 10.54 C \nATOM 639 CG TYR A1189 -3.331 -3.868 8.852 1.00 11.84 C \nATOM 640 CD1 TYR A1189 -2.043 -3.784 9.339 1.00 12.76 C \nATOM 641 CD2 TYR A1189 -4.257 -2.898 9.205 1.00 13.86 C \nATOM 642 CE1 TYR A1189 -1.654 -2.738 10.164 1.00 14.54 C \nATOM 643 CE2 TYR A1189 -3.856 -1.824 9.989 1.00 15.93 C \nATOM 644 CZ TYR A1189 -2.572 -1.770 10.483 1.00 17.36 C \nATOM 645 OH TYR A1189 -2.215 -0.760 11.340 1.00 22.61 O \nATOM 646 N VAL A1190 -2.352 -7.180 5.985 1.00 9.91 N \nATOM 647 CA VAL A1190 -2.303 -8.516 5.351 1.00 10.52 C \nATOM 648 C VAL A1190 -1.815 -9.516 6.382 1.00 11.00 C \nATOM 649 O VAL A1190 -0.902 -9.235 7.162 1.00 10.86 O \nATOM 650 CB VAL A1190 -1.389 -8.515 4.130 1.00 10.90 C \nATOM 651 CG1 VAL A1190 -1.315 -9.877 3.476 1.00 11.79 C \nATOM 652 CG2 VAL A1190 -1.817 -7.457 3.144 1.00 12.11 C \nATOM 653 N HIS A1191 -2.474 -10.655 6.465 1.00 10.21 N \nATOM 654 CA HIS A1191 -1.981 -11.755 7.305 1.00 10.52 C \nATOM 655 C HIS A1191 -2.112 -13.043 6.535 1.00 11.57 C \nATOM 656 O HIS A1191 -3.173 -13.237 5.907 1.00 13.35 O \nATOM 657 CB HIS A1191 -2.710 -11.845 8.636 1.00 11.12 C \nATOM 658 CG HIS A1191 -2.137 -12.960 9.434 1.00 11.27 C \nATOM 659 ND1 HIS A1191 -0.922 -12.859 10.109 1.00 11.03 N \nATOM 660 CD2 HIS A1191 -2.542 -14.228 9.541 1.00 11.63 C \nATOM 661 CE1 HIS A1191 -0.645 -14.029 10.626 1.00 12.71 C \nATOM 662 NE2 HIS A1191 -1.608 -14.913 10.242 1.00 13.00 N \nATOM 663 N HIS A1192 -1.045 -13.790 6.494 1.00 11.76 N \nATOM 664 CA HIS A1192 -1.004 -15.059 5.751 1.00 13.39 C \nATOM 665 C HIS A1192 -0.010 -15.974 6.438 1.00 15.42 C \nATOM 666 O HIS A1192 0.934 -15.478 7.131 1.00 13.60 O \nATOM 667 CB HIS A1192 -0.640 -14.701 4.311 1.00 13.46 C \nATOM 668 CG HIS A1192 -0.622 -15.830 3.366 1.00 14.93 C \nATOM 669 ND1 HIS A1192 0.485 -16.629 3.234 1.00 18.58 N \nATOM 670 CD2 HIS A1192 -1.585 -16.298 2.551 1.00 16.48 C \nATOM 671 CE1 HIS A1192 0.200 -17.549 2.322 1.00 18.21 C \nATOM 672 NE2 HIS A1192 -1.059 -17.372 1.900 1.00 19.09 N \nATOM 673 N GLN A1193 -0.148 -17.271 6.164 1.00 18.01 N \nATOM 674 CA GLN A1193 0.766 -18.317 6.665 1.00 20.91 C \nATOM 675 C GLN A1193 2.208 -17.871 6.451 1.00 18.47 C \nATOM 676 O GLN A1193 2.973 -18.115 7.387 1.00 20.71 O \nATOM 677 CB GLN A1193 0.456 -19.672 5.996 1.00 22.17 C \nATOM 678 N ALA A1194 2.559 -17.194 5.344 1.00 20.17 N \nATOM 679 CA ALA A1194 3.922 -16.772 4.935 1.00 19.34 C \nATOM 680 C ALA A1194 4.525 -15.718 5.890 1.00 19.99 C \nATOM 681 O ALA A1194 5.714 -15.353 5.728 1.00 22.28 O \nATOM 682 CB ALA A1194 3.909 -16.239 3.522 1.00 22.14 C \nATOM 683 N LEU A1195 3.678 -15.082 6.700 1.00 15.52 N \nATOM 684 CA LEU A1195 4.122 -14.057 7.676 1.00 14.77 C \nATOM 685 C LEU A1195 4.243 -14.643 9.083 1.00 16.08 C \nATOM 686 O LEU A1195 4.701 -13.910 9.983 1.00 14.32 O \nATOM 687 CB LEU A1195 3.157 -12.868 7.706 1.00 13.43 C \nATOM 688 CG LEU A1195 2.962 -12.141 6.394 1.00 12.66 C \nATOM 689 CD1 LEU A1195 1.939 -11.022 6.523 1.00 12.01 C \nATOM 690 CD2 LEU A1195 4.254 -11.627 5.837 1.00 15.19 C \nATOM 691 N LEU A1196 3.800 -15.883 9.333 1.00 15.94 N \nATOM 692 CA LEU A1196 3.818 -16.413 10.709 1.00 15.59 C \nATOM 693 C LEU A1196 5.261 -16.479 11.229 1.00 15.61 C \nATOM 694 O LEU A1196 5.436 -16.149 12.420 1.00 12.89 O \nATOM 695 CB LEU A1196 3.061 -17.755 10.825 1.00 17.77 C \nATOM 696 CG LEU A1196 1.526 -17.652 10.816 1.00 18.30 C \nATOM 697 CD1 LEU A1196 0.846 -19.015 10.703 1.00 19.77 C \nATOM 698 CD2 LEU A1196 1.013 -16.932 12.040 1.00 17.33 C \nATOM 699 N ASP A1197 6.252 -16.919 10.452 1.00 15.46 N \nATOM 700 CA ASP A1197 7.612 -17.102 11.015 1.00 17.49 C \nATOM 701 C ASP A1197 8.141 -15.751 11.511 1.00 16.11 C \nATOM 702 O ASP A1197 8.653 -15.698 12.630 1.00 16.27 O \nATOM 703 CB ASP A1197 8.605 -17.737 10.047 1.00 20.56 C \nATOM 704 CG ASP A1197 8.348 -19.218 9.782 1.00 23.81 C \nATOM 705 OD1 ASP A1197 7.669 -19.887 10.611 1.00 24.36 O \nATOM 706 OD2 ASP A1197 8.856 -19.697 8.747 1.00 31.99 O \nATOM 707 N VAL A1198 7.999 -14.695 10.714 1.00 14.76 N \nATOM 708 CA VAL A1198 8.581 -13.383 11.099 1.00 15.09 C \nATOM 709 C VAL A1198 7.767 -12.841 12.285 1.00 12.40 C \nATOM 710 O VAL A1198 8.351 -12.250 13.191 1.00 12.61 O \nATOM 711 CB VAL A1198 8.680 -12.421 9.912 1.00 16.58 C \nATOM 712 CG1 VAL A1198 7.333 -11.951 9.401 1.00 16.54 C \nATOM 713 CG2 VAL A1198 9.547 -11.227 10.235 1.00 17.41 C \nATOM 714 N LYS A1199 6.449 -13.024 12.327 1.00 11.13 N \nATOM 715 CA LYS A1199 5.670 -12.501 13.464 1.00 10.63 C \nATOM 716 C LYS A1199 6.076 -13.239 14.729 1.00 10.97 C \nATOM 717 O LYS A1199 6.148 -12.632 15.794 1.00 10.53 O \nATOM 718 CB LYS A1199 4.170 -12.651 13.207 1.00 10.13 C \nATOM 719 CG LYS A1199 3.644 -11.603 12.222 1.00 10.02 C \nATOM 720 CD LYS A1199 2.171 -11.627 11.999 1.00 10.15 C \nATOM 721 CE LYS A1199 1.648 -10.585 11.039 1.00 10.70 C \nATOM 722 NZ LYS A1199 0.169 -10.471 11.132 1.00 11.15 N \nATOM 723 N ASN A1200 6.265 -14.534 14.600 1.00 11.39 N \nATOM 724 CA ASN A1200 6.615 -15.382 15.754 1.00 11.74 C \nATOM 725 C ASN A1200 7.977 -14.973 16.300 1.00 11.61 C \nATOM 726 O ASN A1200 8.079 -14.867 17.556 1.00 12.36 O \nATOM 727 CB ASN A1200 6.558 -16.868 15.389 1.00 12.99 C \nATOM 728 CG ASN A1200 5.163 -17.418 15.181 1.00 15.62 C \nATOM 729 OD1 ASN A1200 4.149 -16.842 15.581 1.00 17.64 O \nATOM 730 ND2 ASN A1200 5.111 -18.554 14.502 1.00 18.00 N \nATOM 731 N ILE A1201 8.942 -14.696 15.437 1.00 11.33 N \nATOM 732 CA ILE A1201 10.299 -14.263 15.865 1.00 12.90 C \nATOM 733 C ILE A1201 10.174 -12.886 16.528 1.00 11.54 C \nATOM 734 O ILE A1201 10.719 -12.664 17.614 1.00 12.93 O \nATOM 735 CB ILE A1201 11.274 -14.275 14.668 1.00 15.16 C \nATOM 736 CG1 ILE A1201 11.630 -15.691 14.223 1.00 20.12 C \nATOM 737 CG2 ILE A1201 12.528 -13.483 14.970 1.00 17.00 C \nATOM 738 CD1 ILE A1201 12.318 -16.507 15.279 1.00 23.77 C \nATOM 739 N ALA A1202 9.402 -11.979 15.964 1.00 11.26 N \nATOM 740 CA ALA A1202 9.212 -10.657 16.601 1.00 10.23 C \nATOM 741 C ALA A1202 8.545 -10.794 17.952 1.00 10.84 C \nATOM 742 O ALA A1202 8.946 -10.140 18.899 1.00 11.51 O \nATOM 743 CB ALA A1202 8.426 -9.778 15.680 1.00 9.39 C \nATOM 744 N HIS A1203 7.509 -11.624 18.048 1.00 10.79 N \nATOM 745 CA HIS A1203 6.736 -11.793 19.307 1.00 12.55 C \nATOM 746 C HIS A1203 7.681 -12.356 20.387 1.00 13.55 C \nATOM 747 O HIS A1203 7.660 -11.846 21.541 1.00 12.85 O \nATOM 748 CB HIS A1203 5.518 -12.706 19.102 1.00 13.18 C \nATOM 749 CG HIS A1203 4.739 -12.832 20.359 1.00 15.54 C \nATOM 750 ND1 HIS A1203 5.033 -13.779 21.323 1.00 18.71 N \nATOM 751 CD2 HIS A1203 3.691 -12.121 20.810 1.00 17.50 C \nATOM 752 CE1 HIS A1203 4.238 -13.601 22.343 1.00 17.70 C \nATOM 753 NE2 HIS A1203 3.368 -12.635 22.050 1.00 18.33 N \nATOM 754 N GLN A1204 8.518 -13.318 20.023 1.00 13.11 N \nATOM 755 CA GLN A1204 9.456 -13.921 21.004 1.00 14.47 C \nATOM 756 C GLN A1204 10.428 -12.815 21.470 1.00 14.55 C \nATOM 757 O GLN A1204 10.806 -12.790 22.650 1.00 15.18 O \nATOM 758 CB GLN A1204 10.185 -15.105 20.398 1.00 16.80 C \nATOM 759 CG GLN A1204 10.992 -15.903 21.403 1.00 19.57 C \nATOM 760 N ASN A1205 10.877 -11.939 20.572 1.00 14.21 N \nATOM 761 CA ASN A1205 11.881 -10.914 20.962 1.00 13.37 C \nATOM 762 C ASN A1205 11.201 -9.863 21.840 1.00 13.21 C \nATOM 763 O ASN A1205 11.839 -9.346 22.831 1.00 12.98 O \nATOM 764 CB ASN A1205 12.560 -10.305 19.735 1.00 13.12 C \nATOM 765 CG ASN A1205 13.637 -9.299 20.107 1.00 15.75 C \nATOM 766 OD1 ASN A1205 13.491 -8.087 19.915 1.00 16.34 O \nATOM 767 ND2 ASN A1205 14.727 -9.794 20.672 1.00 16.74 N \nATOM 768 N LYS A1206 9.951 -9.525 21.531 1.00 11.87 N \nATOM 769 CA LYS A1206 9.213 -8.462 22.242 1.00 11.88 C \nATOM 770 C LYS A1206 8.809 -8.937 23.627 1.00 12.82 C \nATOM 771 O LYS A1206 8.892 -8.134 24.574 1.00 12.74 O \nATOM 772 CB LYS A1206 7.987 -8.031 21.457 1.00 11.38 C \nATOM 773 CG LYS A1206 7.245 -6.814 21.962 1.00 11.20 C \nATOM 774 CD LYS A1206 6.240 -6.231 20.989 1.00 11.76 C \nATOM 775 CE LYS A1206 5.517 -4.995 21.499 1.00 12.22 C \nATOM 776 NZ LYS A1206 6.320 -3.748 21.363 1.00 14.28 N \nATOM 777 N PHE A1207 8.311 -10.181 23.750 1.00 15.99 N \nATOM 778 CA PHE A1207 7.624 -10.682 24.980 1.00 17.36 C \nATOM 779 C PHE A1207 8.325 -11.923 25.543 1.00 23.67 C \nATOM 780 O PHE A1207 9.483 -12.271 25.264 1.00 27.48 O \nATOM 781 CB PHE A1207 6.166 -11.051 24.680 1.00 18.80 C \nATOM 782 CG PHE A1207 5.282 -9.964 24.143 1.00 17.01 C \nATOM 783 CD1 PHE A1207 4.811 -8.947 24.964 1.00 18.80 C \nATOM 784 CD2 PHE A1207 4.981 -9.900 22.791 1.00 18.30 C \nATOM 785 CE1 PHE A1207 4.037 -7.920 24.439 1.00 17.40 C \nATOM 786 CE2 PHE A1207 4.176 -8.894 22.279 1.00 18.52 C \nATOM 787 CZ PHE A1207 3.702 -7.902 23.106 1.00 19.81 C",
"is_staged": false,
"num_poses": 10,
"time_divisions": 20,
"save_trajectory": false,
"ligand_file_type": "sdf",
"skip_gen_conformer": false,
"model": "mit-diffdock",
"model_version": "latest"
}' \
-o "$response_file"; then
forge_print_response "$response_file"
status=$?
rm -f "$response_file"
(exit "$status")
else
status=$?
cat "$response_file" >&2
rm -f "$response_file"
(exit "$status")
fiCopy setup before the request when moving this snippet into a fresh shell. The default 600 second timeout is intentional for GPU cold starts and can be overridden with FORGE_REQUEST_TIMEOUT_SECONDS.
export FORGE_API_BASE='https://YOUR_FORGE_HOST'
export FORGE_API_KEY="${FORGE_API_KEY:-replace-with-your-forge-api-key}"
export FORGE_REQUEST_TIMEOUT_SECONDS="${FORGE_REQUEST_TIMEOUT_SECONDS:-600}"Copy these values into a local .env file when moving the selected target into an app or SDK client.
# Forge selected target: route=/molecular-docking/diffdock/generate model=mit-diffdock version=latest
FORGE_API_BASE="https://YOUR_FORGE_HOST"
FORGE_API_ROUTE="/molecular-docking/diffdock/generate"
FORGE_API_KEY="replace-with-your-forge-api-key"
FORGE_REQUEST_TIMEOUT_SECONDS="600"
MODEL_OR_FAMILY_SLUG="mit-diffdock"
FORGE_MODEL_VERSION="latest"Run a request to see output here.
Run a dedicated, autoscaling endpoint in your own Nebius account. The endpoint runs under your account and billing — Forge just pre-fills the configuration for you.
Opens the Nebius Console with the image pre-filled for MIT DiffDock (Forge version latest).
Prefer to create the endpoint from the CLI, or self-manage the container image? Use the commands below.
The image is hosted on cr.eu-north1.nebius.cloud; you may need registry credentials in the Console form. The CLI below includes placeholders.
The links use Forge’s eu-north1 Nebius Container Registry mirror. If your project can’t pull that private mirror, add pull credentials or a registry secret.
# Runs in YOUR Nebius account (you own + pay for the endpoint).
# platform/preset must exist in your project — list them with:
# nebius compute platform list
export ENDPOINT_NAME="mit-diffdock-nim-private"
export AUTH_TOKEN=$(openssl rand -hex 32)
export SUBNET_ID=$(nebius vpc subnet list --format jsonpath='{.items[0].metadata.id}')
export REGISTRY_USERNAME="YOUR_REGISTRY_USERNAME"
export REGISTRY_PASSWORD="YOUR_REGISTRY_PASSWORD"
# Note: the --image above points at Forge's regional Nebius CR mirror.
# Serverless AI can pull Container Registry images without credentials
# only when the image is public or in the same project. For a private
# mirror in another project, provide pull credentials or a MysteryBox
# registry secret with REGISTRY_USERNAME and REGISTRY_PASSWORD.
nebius ai endpoint create \
--name "$ENDPOINT_NAME" \
--image "cr.eu-north1.nebius.cloud/e00h91c5sa606xfwpj/models/nim-mit-diffdock:latest" \
--registry-username "$REGISTRY_USERNAME" \
--registry-password "$REGISTRY_PASSWORD" \
--container-port 8000 \
--auth token \
--token "$AUTH_TOKEN" \
--subnet-id "$SUBNET_ID"
export ENDPOINT_ID=$(nebius ai endpoint get-by-name --name "$ENDPOINT_NAME" --format jsonpath='{.metadata.id}')
nebius ai endpoint get "$ENDPOINT_ID"Need a throughput- and cost-optimized build tuned for specific Nebius GPUs? Nebius Token Factory is coming soon — contact your Nebius account team for early access.