setup-complexa-remote-tool - Claude MCP Skill

# Set up Proteina-Complexa as a remote tool

> Validation status (2026-10-02): Proteina-Complexa 1.1.0 (NVIDIA's flow-matching binder generator -- it DESIGNS proteins against a target structure, it does not fold one) ran on the NVIDIA GB10 (aarch64, cc 12.1) with the optimization kit in `fast` mode, all six levers engaged. Verified on FOUR CONSECUTIVE IDENTICAL REQUESTS, a mixed-shape sequence (100, 100, 200, 100 residues) and an ascending ladder (100/200/400), plus a sequence that changed the ENGINE KEY (`num_steps`, batch size, binder length, the target, the seed) and returned to the first request, which reproduced byte for byte. The held worker's design for the smoke target is byte-identical to the kit's own `run.sh design` in a fresh process, and to a worker built from the lock in an empty venv. Per-request peak reserved runs from 1.70 GiB (100 residues) to 20.25 GiB at the ceiling corner, which is the declared budget. One thing to know before deploying: torch 2.7.0+cu128's NVRTC does not know this card, and without the pinned 12.9 NVRTC every request dies in `torch.prod` (see the environment section). Public publication, cross-user isolation, concurrency, recovery and design quality (binding, designability) are untested; keep this deployment private.

## What a request is

A target protein STRUCTURE (PDB text), a crop of one of its chains (`A1-115`), hotspot residues on its surface (`["A37", "A39"]`, numbered as in that file), a binder length and a design count. The model samples that many binders, and each comes back as a decoded amino-acid sequence (and, with `return_pdb`, a PDB: chain A the target crop, chain B the new binder). It is NOT a predictor: nothing says a design binds, and this deployment runs upstream's **generation stage alone** -- upstream's own `++generation.search.algorithm=single-pass ++generation.reward_model=null` -- so the designs are raw, unscored and unranked. Upstream's shipped configuration also scores every design with an AlphaFold2 reward model whose parameters are not carried here.

The tool validates the target before it queues: the chain must exist in the PDB, the crop must hold residues, every hotspot must be a residue of that crop. This is not pedantry. Upstream does not refuse a hotspot it cannot find (measured: a request naming `A400` in a 115-residue target designed a binder anyway, against fewer hotspots than the caller thought).

## Prerequisites

- Run from the ToolUniverse repository root on Linux with Python 3.12.
- A CUDA GPU is required. This provider holds its model resident between requests; CPU is not a target.
- Keep provider data, weights, caches, and credentials outside Git.
- Bind to loopback. A non-loopback bind requires TOOLUNIVERSE_API_TOKEN; never put it in arguments or results.

Run the standard-library contract check before downloading large dependencies:

~~~bash
python scripts/remote_validation/setup_skill_preflight.py --implementation complexa
~~~

After exporting provider resources, add `--check-provider-env`. After the
server starts, add `--live` to verify the exact MCP tool set without running
the model. Before sharing, add `--check-connect-prereqs`; this reports only
whether a key is set and never prints its value.

## Create the two environments

This provider is on the remote-tool standard, so it has two environments, not
one: the MCP server runs in ToolUniverse's, and the model runs in its own,
built from a pinned lock. They cannot import each other, and that is the point.

~~~bash
python3 -m venv .venvs/complexa
. .venvs/complexa/bin/activate
python -m pip install --upgrade pip
python -m pip install -e .
python -m pip install fastmcp
~~~

The model half lives at the path `TOOLUNIVERSE_COMPLEXA_PYTHON` names, and
nothing above creates it. Create an empty CPython 3.12.10 interpreter there with
the STDLIB venv module, not `uv venv` (this kit activates through a `.pth` file
and a `uv venv` `_virtualenv.pth` has broken that detection for another kit):

~~~bash
uv python install 3.12.10
~/.local/share/uv/python/cpython-3.12.10-linux-aarch64-gnu/bin/python3.12 -m venv ~/complexa-venv
export TOOLUNIVERSE_COMPLEXA_PYTHON=~/complexa-venv/bin/python
~~~

`tu remote setup --only environment` then fills it from
`src/tooluniverse/remote/complexa/environment/requirements.lock` with `--no-deps`
(~160 distributions, about 8 GB, torch 2.7.0+cu128 included). The lock's header
records every change from the kit's own x86-64 lock. Two matter here.

- **torch is 2.7.0+cu128, not the kit's +cu126.** 2.7.0 is above the 2.7 line below which no CUDA build can drive this card at all, and an sm_120 cubin runs on sm_121. It is the same upstream version; the kit's pin check treats its torch line as a label.
- **The lock carries a NEWER NVRTC than torch does, and without it every request dies.** torch 2.7.0+cu128 bundles NVRTC 12.8, which does not know sm_121, so `torch.prod(x, dim=-1)` -- which upstream's openfold transforms call on every target's side-chain torsion features -- raises `nvrtc: error: invalid value for --gpu-architecture (-arch)` on every CUDA dtype. `nvidia-cuda-nvrtc-cu12==12.9.86` is pinned and the launcher puts its `lib` directory first on `LD_LIBRARY_PATH` (the loader reads it once at process start, so it has to be the child's environment). Nothing else in the model is affected; this is the only op that failed.

The rest is built by `tu remote setup`, which reads
`src/tooluniverse/remote/complexa/provider.toml` and runs five steps: preflight,
environment, kit, weights, smoke. Each refuses by name and carries its fix.

~~~bash
tu remote setup complexa
~~~

Run one step at a time with `--only preflight|environment|kit|weights|smoke`
while bringing a machine up. The smoke step holds the model, sends one request,
asserts the provider produced a design file (`job_*_n_*_id_*.pdb` -- not `*.pdb`,
which would match the target the provider itself writes), and records the
measured peak VRAM to `~/.cache/tooluniverse/measured/complexa.json`. A host
schedules on that file.

The kit step also builds `torch_scatter` 2.1.2 from the PyPI sdist, CPU-only
(`FORCE_ONLY_CPU=1`): no aarch64 wheel exists, pip's isolated build cannot import
torch, and this host has nvcc 13 beside a cu128 torch. Upstream imports exactly
one name from it, `scatter_mean`, which is torch-native and runs on CUDA tensors.

Package/network-dependent commands must be rerun in a clean environment before marking this skill complete.

## Obtain credentials, data, and model weights

- No credential is needed. The two checkpoints (`complexa.ckpt`, 2,934,289,381 bytes; `complexa_ae.ckpt`, 4,100,101,779 bytes; 6.6 GiB together) come from NVIDIA's own repository `nvidia/NV-Proteina-Complexa-Protein-Target-160M-v1` on the Hugging Face Hub, which answers 200 without a token (`gated: false`), through the kit's own fetcher. Their licence is the NVIDIA Open Model License: commercially usable, derivative models allowed, no ownership claim on outputs. Do not substitute a third-party mirror.
- Nothing is fetched at request time. The manifest declares both files with size and sha256, and the launch refuses if one is off its pin. `CKPT_PATH` names the directory (default `~/complexa_weights`).
- The resident worker forces the data loader to 0 workers and nothing on the path forks: every reply carries `child_processes`, which is 0.

## Authorize once, then share with one short command

After installing dependencies, exporting the provider resources above, and
installing the pinned relay SDK described under Connect below, run from the
repository root. Log in only once per machine (and again after key
rotation):

~~~bash
tu remote login
# Or import an existing protected 0600 file without sourcing it:
tu remote login --env-file /path/to/tooluniverse-service.env
~~~

Then each private share is one short command:

~~~bash
tu remote share complexa
~~~

By default, `tu remote login` requests a short-lived device code, opens the
TU Platform approval page, and polls until the signed-in user approves. No key
copy/paste is required. On a headless machine, add `--no-browser` and open the
printed link elsewhere. The CLI exchanges the approval for a computer-only key,
verifies `/remote-servers/preflight`, stores it in a local 0600 config file, and
never displays it.

The share command runs environment and TU Platform preflights, starts or reuses
the exact loopback endpoint, validates discovery, and keeps the relay in the
foreground until Ctrl-C. It automatically uses the reviewed Python, name,
and worker count. Override them only when needed:

~~~bash
tu remote share complexa --name my-complexa-remote --workers 1
~~~

Use `tu remote check complexa` for a non-sharing readiness check and
`tu remote run complexa` for a local-only foreground server.

In an interactive terminal, sharing automatically starts the same browser flow
when the key is missing, expired, or revoked. A malformed or revoked explicit
`TOOLUNIVERSE_SERVICE_KEY` fails fast instead of being silently replaced; unset
or correct it, then run `tu remote login`. Non-interactive jobs also fail fast.
Use `tu remote logout` to remove only the local copy. Use `tu remote logout --revoke` to revoke the computer-only platform connection first; the server record remains offline for owner inspection.

## Start and verify locally

~~~bash
python -m tooluniverse.remote.complexa.complexa_tool
~~~

The Streamable HTTP endpoint is http://127.0.0.1:8056/mcp. In a second activated shell run:

~~~bash
python - <<'PY'
import asyncio
from fastmcp import Client

async def main():
    async with Client("http://127.0.0.1:8056/mcp") as client:
        print([tool.name for tool in await client.list_tools()])

asyncio.run(main())
PY
~~~

Confirm discovery contains complexa_design_binder; stop on empty, duplicate, or schema-drifted discovery.

The first request after a restart pays the interpreter, the import graph and the model build; the ones after it do not. That is the whole reason this provider is resident, and a benchmark that measures only the first call measures the wrong thing.

## Connect to ToolUniverse Connect

The `tuplatform-connect` relay is not yet published on PyPI. Install the reviewed public wheel below; its SHA-256 is pinned. Interactive sharing uses browser device authorization, so no key copy/paste or GitHub access is required.

~~~bash
python -m pip install fastmcp pyyaml "tuplatform-connect @ https://connect.aiscientist.tools/downloads/tuplatform_connect-0.3.0-py3-none-any.whl#sha256=3fad5eee5ecf7887a693d93ccd1aa112dc0955617a885d1fc3daded0030f9ae0"
tu doctor --forward http://127.0.0.1:8056/mcp --json
tu serve --share --forward http://127.0.0.1:8056/mcp --name validation-complexa --workers 1
~~~

Prefer browser device authorization. For CI or migration, supply
`TOOLUNIVERSE_SERVICE_KEY` only through a protected environment or use
`tu remote login --manual-key`; never put a key in shell arguments.

This implementation was added after the authenticated 2026-08-16 Platform
matrix and was not part of it. That matrix imported each implementation it
covered as unpublished owner drafts and invoked them through
`/expert-sessions/{id}/test`; this provider was imported as no such draft and
invoked through no such route. It has not been exercised through the Platform
at all: the evidence above is local, on one card, through the loopback
endpoint. Public publication, independent-caller authorization/isolation,
saturation, and persistent supervision are untested.

## Run a verified example

Operation: complexa_design_binder

The first 50 residues of PD-L1 (chain A, residues 1-50 of upstream's own `PD-L1.pdb` target), two 40-residue binders, 50 integration steps instead of the default 400 so it finishes in minutes, hotspots A37, A39 and A49:

~~~json
{"target_pdb":"ATOM      1  N   ALA A   1      32.691 -38.552 -22.954  1.00 81.30           N\nATOM      2  CA  ALA A   1      31.571 -39.485 -22.907  1.00 81.30           C\nATOM      3  C   ALA A   1      31.589 -40.427 -24.111  1.00 81.30           C\nATOM      4  CB  ALA A   1      30.249 -38.724 -22.851  1.00 81.30           C\nATOM      5  O   ALA A   1      32.117 -40.080 -25.173  1.00 81.30           O\nATOM      6  N   PHE A   2      31.571 -41.687 -23.868  1.00 91.90           N\nATOM      7  CA  PHE A   2      31.405 -42.668 -24.925  1.00 91.90           C\nATOM      8  C   PHE A   2      30.440 -42.160 -25.988  1.00 91.90           C\nATOM      9  CB  PHE A   2      30.900 -44.000 -24.355  1.00 91.90           C\nATOM     10  O   PHE A   2      29.295 -41.814 -25.685  1.00 91.90           O\nATOM     11  CG  PHE A   2      30.814 -45.108 -25.372  1.00 91.90           C\nATOM     12  CD1 PHE A   2      29.634 -45.343 -26.067  1.00 91.90           C\nATOM     13  CD2 PHE A   2      31.916 -45.913 -25.632  1.00 91.90           C\nATOM     14  CE1 PHE A   2      29.552 -46.368 -27.008  1.00 91.90           C\nATOM     15  CE2 PHE A   2      31.843 -46.936 -26.569  1.00 91.90           C\nATOM     16  CZ  PHE A   2      30.659 -47.163 -27.256  1.00 91.90           C\nATOM     17  N   THR A   3      30.893 -42.044 -27.248  1.00 94.64           N\nATOM     18  CA  THR A   3      30.063 -41.472 -28.304  1.00 94.64           C\nATOM     19  C   THR A   3      30.098 -42.346 -29.553  1.00 94.64           C\nATOM     20  CB  THR A   3      30.521 -40.043 -28.659  1.00 94.64           C\nATOM     21  O   THR A   3      31.171 -42.723 -30.029  1.00 94.64           O\nATOM     22  CG2 THR A   3      29.627 -39.430 -29.731  1.00 94.64           C\nATOM     23  OG1 THR A   3      30.465 -39.229 -27.487  1.00 94.64           O\nATOM     24  N   VAL A   4      28.968 -42.656 -30.048  1.00 96.76           N\nATOM     25  CA  VAL A   4      28.801 -43.338 -31.321  1.00 96.76           C\nATOM     26  C   VAL A   4      28.644 -42.316 -32.445  1.00 96.76           C\nATOM     27  CB  VAL A   4      27.584 -44.291 -31.297  1.00 96.76           C\nATOM     28  O   VAL A   4      27.914 -41.331 -32.298  1.00 96.76           O\nATOM     29  CG1 VAL A   4      27.346 -44.899 -32.678  1.00 96.76           C\nATOM     30  CG2 VAL A   4      27.786 -45.389 -30.255  1.00 96.76           C\nATOM     31  N   THR A   5      29.369 -42.520 -33.544  1.00 97.00           N\nATOM     32  CA  THR A   5      29.263 -41.639 -34.702  1.00 97.00           C\nATOM     33  C   THR A   5      28.881 -42.433 -35.951  1.00 97.00           C\nATOM     34  CB  THR A   5      30.583 -40.886 -34.954  1.00 97.00           C\nATOM     35  O   THR A   5      29.033 -43.654 -35.986  1.00 97.00           O\nATOM     36  CG2 THR A   5      30.983 -40.064 -33.741  1.00 97.00           C\nATOM     37  OG1 THR A   5      31.617 -41.835 -35.244  1.00 97.00           O\nATOM     38  N   VAL A   6      28.274 -41.662 -36.892  1.00 97.54           N\nATOM     39  CA  VAL A   6      27.944 -42.275 -38.176  1.00 97.54           C\nATOM     40  C   VAL A   6      28.630 -41.513 -39.306  1.00 97.54           C\nATOM     41  CB  VAL A   6      26.418 -42.316 -38.411  1.00 97.54           C\nATOM     42  O   VAL A   6      28.642 -40.277 -39.311  1.00 97.54           O\nATOM     43  CG1 VAL A   6      25.733 -43.201 -37.373  1.00 97.54           C\nATOM     44  CG2 VAL A   6      25.839 -40.903 -38.378  1.00 97.54           C\nATOM     45  N   PRO A   7      29.284 -42.304 -40.230  1.00 97.01           N\nATOM     46  CA  PRO A   7      29.857 -41.614 -41.388  1.00 97.01           C\nATOM     47  C   PRO A   7      28.799 -40.960 -42.274  1.00 97.01           C\nATOM     48  CB  PRO A   7      30.587 -42.730 -42.140  1.00 97.01           C\nATOM     49  O   PRO A   7      29.023 -39.876 -42.819  1.00 97.01           O\nATOM     50  CG  PRO A   7      29.972 -43.993 -41.632  1.00 97.01           C\nATOM     51  CD  PRO A   7      29.492 -43.759 -40.230  1.00 97.01           C\nATOM     52  N   LYS A   8      27.647 -41.681 -42.396  1.00 96.46           N\nATOM     53  CA  LYS A   8      26.498 -41.188 -43.164  1.00 96.46           C\nATOM     54  C   LYS A   8      25.197 -41.414 -42.406  1.00 96.46           C\nATOM     55  CB  LYS A   8      26.439 -41.874 -44.530  1.00 96.46           C\nATOM     56  O   LYS A   8      24.934 -42.514 -41.922  1.00 96.46           O\nATOM     57  CG  LYS A   8      27.607 -41.543 -45.444  1.00 96.46           C\nATOM     58  CD  LYS A   8      27.473 -42.228 -46.800  1.00 96.46           C\nATOM     59  CE  LYS A   8      28.685 -41.967 -47.685  1.00 96.46           C\nATOM     60  NZ  LYS A   8      28.571 -42.671 -48.995  1.00 96.46           N\nATOM     61  N   ASP A   9      24.424 -40.296 -42.388  1.00 96.78           N\nATOM     62  CA  ASP A   9      23.166 -40.391 -41.655  1.00 96.78           C\nATOM     63  C   ASP A   9      21.995 -40.653 -42.602  1.00 96.78           C\nATOM     64  CB  ASP A   9      22.913 -39.114 -40.849  1.00 96.78           C\nATOM     65  O   ASP A   9      20.888 -40.956 -42.156  1.00 96.78           O\nATOM     66  CG  ASP A   9      22.858 -37.870 -41.714  1.00 96.78           C\nATOM     67  OD1 ASP A   9      23.039 -37.973 -42.945  1.00 96.78           O\nATOM     68  OD2 ASP A   9      22.633 -36.771 -41.158  1.00 96.78           O\nATOM     69  N   LEU A  10      22.267 -40.643 -43.987  1.00 97.96           N\nATOM     70  CA  LEU A  10      21.300 -40.966 -45.023  1.00 97.96           C\nATOM     71  C   LEU A  10      21.925 -41.849 -46.099  1.00 97.96           C\nATOM     72  CB  LEU A  10      20.749 -39.684 -45.656  1.00 97.96           C\nATOM     73  O   LEU A  10      22.977 -41.515 -46.647  1.00 97.96           O\nATOM     74  CG  LEU A  10      19.786 -39.865 -46.832  1.00 97.96           C\nATOM     75  CD1 LEU A  10      18.476 -40.481 -46.355  1.00 97.96           C\nATOM     76  CD2 LEU A  10      19.534 -38.530 -47.530  1.00 97.96           C\nATOM     77  N   TYR A  11      21.234 -43.022 -46.354  1.00 97.64           N\nATOM     78  CA  TYR A  11      21.620 -43.926 -47.435  1.00 97.64           C\nATOM     79  C   TYR A  11      20.507 -44.030 -48.475  1.00 97.64           C\nATOM     80  CB  TYR A  11      21.954 -45.315 -46.884  1.00 97.64           C\nATOM     81  O   TYR A  11      19.348 -44.278 -48.131  1.00 97.64           O\nATOM     82  CG  TYR A  11      23.261 -45.372 -46.133  1.00 97.64           C\nATOM     83  CD1 TYR A  11      24.391 -45.952 -46.705  1.00 97.64           C\nATOM     84  CD2 TYR A  11      23.371 -44.847 -44.851  1.00 97.64           C\nATOM     85  CE1 TYR A  11      25.599 -46.010 -46.014  1.00 97.64           C\nATOM     86  CE2 TYR A  11      24.570 -44.894 -44.153  1.00 97.64           C\nATOM     87  OH  TYR A  11      26.869 -45.529 -44.055  1.00 97.64           O\nATOM     88  CZ  TYR A  11      25.678 -45.476 -44.744  1.00 97.64           C\nATOM     89  N   VAL A  12      20.788 -43.692 -49.677  1.00 97.61           N\nATOM     90  CA  VAL A  12      19.878 -43.935 -50.791  1.00 97.61           C\nATOM     91  C   VAL A  12      20.359 -45.143 -51.594  1.00 97.61           C\nATOM     92  CB  VAL A  12      19.760 -42.700 -51.702  1.00 97.61           C\nATOM     93  O   VAL A  12      21.456 -45.123 -52.160  1.00 97.61           O\nATOM     94  CG1 VAL A  12      18.758 -42.951 -52.833  1.00 97.61           C\nATOM     95  CG2 VAL A  12      19.351 -41.470 -50.892  1.00 97.61           C\nATOM     96  N   VAL A  13      19.521 -46.212 -51.575  1.00 97.39           N\nATOM     97  CA  VAL A  13      19.980 -47.479 -52.137  1.00 97.39           C\nATOM     98  C   VAL A  13      18.982 -47.980 -53.176  1.00 97.39           C\nATOM     99  CB  VAL A  13      20.186 -48.547 -51.036  1.00 97.39           C\nATOM    100  O   VAL A  13      17.799 -47.640 -53.120  1.00 97.39           O\nATOM    101  CG1 VAL A  13      21.329 -48.148 -50.102  1.00 97.39           C\nATOM    102  CG2 VAL A  13      18.895 -48.754 -50.247  1.00 97.39           C\nATOM    103  N   GLU A  14      19.433 -48.775 -54.214  1.00 97.62           N\nATOM    104  CA  GLU A  14      18.574 -49.353 -55.246  1.00 97.62           C\nATOM    105  C   GLU A  14      17.991 -50.685 -54.799  1.00 97.62           C\nATOM    106  CB  GLU A  14      19.346 -49.526 -56.555  1.00 97.62           C\nATOM    107  O   GLU A  14      18.665 -51.474 -54.134  1.00 97.62           O\nATOM    108  CG  GLU A  14      19.779 -48.217 -57.193  1.00 97.62           C\nATOM    109  CD  GLU A  14      18.632 -47.425 -57.783  1.00 97.62           C\nATOM    110  OE1 GLU A  14      18.708 -46.174 -57.833  1.00 97.62           O\nATOM    111  OE2 GLU A  14      17.633 -48.054 -58.203  1.00 97.62           O\nATOM    112  N   TYR A  15      16.687 -50.887 -55.216  1.00 96.92           N\nATOM    113  CA  TYR A  15      16.017 -52.161 -54.986  1.00 96.92           C\nATOM    114  C   TYR A  15      16.822 -53.317 -55.563  1.00 96.92           C\nATOM    115  CB  TYR A  15      14.608 -52.153 -55.605  1.00 96.92           C\nATOM    116  O   TYR A  15      17.290 -53.248 -56.702  1.00 96.92           O\nATOM    117  CG  TYR A  15      13.852 -53.444 -55.410  1.00 96.92           C\nATOM    118  CD1 TYR A  15      13.847 -54.419 -56.395  1.00 96.92           C\nATOM    119  CD2 TYR A  15      13.147 -53.689 -54.233  1.00 96.92           C\nATOM    120  CE1 TYR A  15      13.148 -55.610 -56.220  1.00 96.92           C\nATOM    121  CE2 TYR A  15      12.442 -54.880 -54.053  1.00 96.92           C\nATOM    122  OH  TYR A  15      11.753 -57.012 -54.876  1.00 96.92           O\nATOM    123  CZ  TYR A  15      12.454 -55.826 -55.045  1.00 96.92           C\nATOM    124  N   GLY A  16      17.140 -54.397 -54.728  1.00 96.23           N\nATOM    125  CA  GLY A  16      17.818 -55.594 -55.202  1.00 96.23           C\nATOM    126  C   GLY A  16      19.323 -55.540 -55.018  1.00 96.23           C\nATOM    127  O   GLY A  16      20.011 -56.531 -55.237  1.00 96.23           O\nATOM    128  N   SER A  17      19.871 -54.306 -54.549  1.00 97.77           N\nATOM    129  CA  SER A  17      21.291 -54.149 -54.269  1.00 97.77           C\nATOM    130  C   SER A  17      21.627 -54.596 -52.849  1.00 97.77           C\nATOM    131  CB  SER A  17      21.726 -52.702 -54.471  1.00 97.77           C\nATOM    132  O   SER A  17      20.730 -54.948 -52.076  1.00 97.77           O\nATOM    133  OG  SER A  17      21.097 -51.847 -53.534  1.00 97.77           O\nATOM    134  N   ASN A  18      23.004 -54.752 -52.557  1.00 97.90           N\nATOM    135  CA  ASN A  18      23.484 -54.919 -51.189  1.00 97.90           C\nATOM    136  C   ASN A  18      23.820 -53.575 -50.543  1.00 97.90           C\nATOM    137  CB  ASN A  18      24.707 -55.837 -51.159  1.00 97.90           C\nATOM    138  O   ASN A  18      24.224 -52.638 -51.227  1.00 97.90           O\nATOM    139  CG  ASN A  18      24.408 -57.226 -51.691  1.00 97.90           C\nATOM    140  ND2 ASN A  18      25.457 -57.976 -52.022  1.00 97.90           N\nATOM    141  OD1 ASN A  18      23.249 -57.619 -51.811  1.00 97.90           O\nATOM    142  N   MET A  19      23.491 -53.489 -49.239  1.00 97.94           N\nATOM    143  CA  MET A  19      23.800 -52.251 -48.533  1.00 97.94           C\nATOM    144  C   MET A  19      24.480 -52.545 -47.196  1.00 97.94           C\nATOM    145  CB  MET A  19      22.532 -51.432 -48.303  1.00 97.94           C\nATOM    146  O   MET A  19      24.198 -53.563 -46.565  1.00 97.94           O\nATOM    147  CG  MET A  19      22.636 -50.450 -47.145  1.00 97.94           C\nATOM    148  SD  MET A  19      21.088 -49.493 -46.892  1.00 97.94           S\nATOM    149  CE  MET A  19      20.046 -50.767 -46.129  1.00 97.94           C\nATOM    150  N   THR A  20      25.442 -51.627 -46.851  1.00 98.21           N\nATOM    151  CA  THR A  20      26.075 -51.658 -45.540  1.00 98.21           C\nATOM    152  C   THR A  20      25.976 -50.296 -44.858  1.00 98.21           C\nATOM    153  CB  THR A  20      27.551 -52.077 -45.643  1.00 98.21           C\nATOM    154  O   THR A  20      26.414 -49.285 -45.411  1.00 98.21           O\nATOM    155  CG2 THR A  20      28.205 -52.140 -44.267  1.00 98.21           C\nATOM    156  OG1 THR A  20      27.633 -53.368 -46.258  1.00 98.21           O\nATOM    157  N   ILE A  21      25.337 -50.262 -43.716  1.00 98.26           N\nATOM    158  CA  ILE A  21      25.322 -49.026 -42.942  1.00 98.26           C\nATOM    159  C   ILE A  21      26.194 -49.184 -41.700  1.00 98.26           C\nATOM    160  CB  ILE A  21      23.883 -48.634 -42.536  1.00 98.26           C\nATOM    161  O   ILE A  21      26.320 -50.283 -41.158  1.00 98.26           O\nATOM    162  CG1 ILE A  21      23.224 -49.762 -41.738  1.00 98.26           C\nATOM    163  CG2 ILE A  21      23.050 -48.281 -43.774  1.00 98.26           C\nATOM    164  CD1 ILE A  21      21.840 -49.420 -41.204  1.00 98.26           C\nATOM    165  N   GLU A  22      26.765 -47.994 -41.260  1.00 98.36           N\nATOM    166  CA  GLU A  22      27.831 -48.100 -40.270  1.00 98.36           C\nATOM    167  C   GLU A  22      27.600 -47.140 -39.105  1.00 98.36           C\nATOM    168  CB  GLU A  22      29.192 -47.828 -40.912  1.00 98.36           C\nATOM    169  O   GLU A  22      27.154 -46.008 -39.306  1.00 98.36           O\nATOM    170  CG  GLU A  22      29.556 -48.806 -42.020  1.00 98.36           C\nATOM    171  CD  GLU A  22      30.860 -48.463 -42.719  1.00 98.36           C\nATOM    172  OE1 GLU A  22      31.094 -48.957 -43.847  1.00 98.36           O\nATOM    173  OE2 GLU A  22      31.657 -47.696 -42.134  1.00 98.36           O\nATOM    174  N   CYS A  23      27.906 -47.672 -37.909  1.00 98.33           N\nATOM    175  CA  CYS A  23      28.126 -46.880 -36.707  1.00 98.33           C\nATOM    176  C   CYS A  23      29.530 -47.104 -36.157  1.00 98.33           C\nATOM    177  CB  CYS A  23      27.089 -47.227 -35.639  1.00 98.33           C\nATOM    178  O   CYS A  23      30.009 -48.236 -36.105  1.00 98.33           O\nATOM    179  SG  CYS A  23      25.410 -46.711 -36.060  1.00 98.33           S\nATOM    180  N   LYS A  24      30.154 -45.942 -35.815  1.00 98.19           N\nATOM    181  CA  LYS A  24      31.507 -46.041 -35.277  1.00 98.19           C\nATOM    182  C   LYS A  24      31.525 -45.761 -33.774  1.00 98.19           C\nATOM    183  CB  LYS A  24      32.447 -45.070 -35.999  1.00 98.19           C\nATOM    184  O   LYS A  24      30.725 -44.968 -33.277  1.00 98.19           O\nATOM    185  CG  LYS A  24      32.616 -45.363 -37.482  1.00 98.19           C\nATOM    186  CD  LYS A  24      33.658 -44.447 -38.117  1.00 98.19           C\nATOM    187  CE  LYS A  24      33.844 -44.757 -39.592  1.00 98.19           C\nATOM    188  NZ  LYS A  24      34.864 -43.862 -40.224  1.00 98.19           N\nATOM    189  N   PHE A  25      32.334 -46.548 -33.039  1.00 97.29           N\nATOM    190  CA  PHE A  25      32.474 -46.353 -31.600  1.00 97.29           C\nATOM    191  C   PHE A  25      33.933 -46.464 -31.176  1.00 97.29           C\nATOM    192  CB  PHE A  25      31.625 -47.371 -30.834  1.00 97.29           C\nATOM    193  O   PHE A  25      34.752 -47.040 -31.900  1.00 97.29           O\nATOM    194  CG  PHE A  25      32.032 -48.801 -31.070  1.00 97.29           C\nATOM    195  CD1 PHE A  25      31.577 -49.490 -32.194  1.00 97.29           C\nATOM    196  CD2 PHE A  25      32.866 -49.458 -30.178  1.00 97.29           C\nATOM    197  CE1 PHE A  25      31.955 -50.813 -32.414  1.00 97.29           C\nATOM    198  CE2 PHE A  25      33.245 -50.775 -30.392  1.00 97.29           C\nATOM    199  CZ  PHE A  25      32.786 -51.454 -31.512  1.00 97.29           C\nATOM    200  N   PRO A  26      34.260 -45.732 -30.058  1.00 94.86           N\nATOM    201  CA  PRO A  26      35.638 -45.789 -29.581  1.00 94.86           C\nATOM    202  C   PRO A  26      36.062 -47.195 -29.157  1.00 94.86           C\nATOM    203  CB  PRO A  26      35.635 -44.831 -28.380  1.00 94.86           C\nATOM    204  O   PRO A  26      35.284 -47.913 -28.525  1.00 94.86           O\nATOM    205  CG  PRO A  26      34.206 -44.786 -27.938  1.00 94.86           C\nATOM    206  CD  PRO A  26      33.332 -45.059 -29.125  1.00 94.86           C\nATOM    207  N   VAL A  27      37.243 -47.666 -29.658  1.00 90.41           N\nATOM    208  CA  VAL A  27      37.724 -48.985 -29.279  1.00 90.41           C\nATOM    209  C   VAL A  27      39.048 -48.864 -28.527  1.00 90.41           C\nATOM    210  CB  VAL A  27      37.895 -49.903 -30.513  1.00 90.41           C\nATOM    211  O   VAL A  27      39.846 -47.968 -28.818  1.00 90.41           O\nATOM    212  CG1 VAL A  27      38.996 -49.369 -31.433  1.00 90.41           C\nATOM    213  CG2 VAL A  27      38.214 -51.330 -30.074  1.00 90.41           C\nATOM    214  N   GLU A  28      39.148 -49.668 -27.481  1.00 86.78           N\nATOM    215  CA  GLU A  28      40.431 -49.785 -26.789  1.00 86.78           C\nATOM    216  C   GLU A  28      41.438 -50.574 -27.622  1.00 86.78           C\nATOM    217  CB  GLU A  28      40.250 -50.438 -25.417  1.00 86.78           C\nATOM    218  O   GLU A  28      41.118 -51.033 -28.713  1.00 86.78           O\nATOM    219  CG  GLU A  28      39.325 -49.666 -24.487  1.00 86.78           C\nATOM    220  CD  GLU A  28      39.974 -48.432 -23.887  1.00 86.78           C\nATOM    221  OE1 GLU A  28      39.252 -47.578 -23.331  1.00 86.78           O\nATOM    222  OE2 GLU A  28      41.217 -48.322 -23.972  1.00 86.78           O\nATOM    223  N   LYS A  29      42.769 -50.536 -27.287  1.00 83.01           N\nATOM    224  CA  LYS A  29      43.846 -51.243 -27.983  1.00 83.01           C\nATOM    225  C   LYS A  29      43.441 -52.682 -28.306  1.00 83.01           C\nATOM    226  CB  LYS A  29      45.121 -51.241 -27.137  1.00 83.01           C\nATOM    227  O   LYS A  29      43.689 -53.164 -29.407  1.00 83.01           O\nATOM    228  CG  LYS A  29      45.822 -49.882 -27.072  1.00 83.01           C\nATOM    229  CD  LYS A  29      47.153 -49.971 -26.342  1.00 83.01           C\nATOM    230  CE  LYS A  29      47.823 -48.608 -26.228  1.00 83.01           C\nATOM    231  NZ  LYS A  29      49.119 -48.692 -25.503  1.00 83.01           N\nATOM    232  N   GLN A  30      42.646 -53.362 -27.307  1.00 89.74           N\nATOM    233  CA  GLN A  30      42.030 -54.667 -27.512  1.00 89.74           C\nATOM    234  C   GLN A  30      40.543 -54.635 -27.177  1.00 89.74           C\nATOM    235  CB  GLN A  30      42.736 -55.718 -26.663  1.00 89.74           C\nATOM    236  O   GLN A  30      40.145 -54.110 -26.135  1.00 89.74           O\nATOM    237  CG  GLN A  30      44.174 -55.982 -27.072  1.00 89.74           C\nATOM    238  CD  GLN A  30      44.804 -57.149 -26.326  1.00 89.74           C\nATOM    239  NE2 GLN A  30      46.102 -57.357 -26.533  1.00 89.74           N\nATOM    240  OE1 GLN A  30      44.131 -57.851 -25.558  1.00 89.74           O\nATOM    241  N   LEU A  31      39.795 -55.218 -28.182  1.00 92.55           N\nATOM    242  CA  LEU A  31      38.348 -55.227 -28.013  1.00 92.55           C\nATOM    243  C   LEU A  31      37.929 -56.228 -26.940  1.00 92.55           C\nATOM    244  CB  LEU A  31      37.656 -55.567 -29.337  1.00 92.55           C\nATOM    245  O   LEU A  31      38.320 -57.392 -26.988  1.00 92.55           O\nATOM    246  CG  LEU A  31      36.122 -55.572 -29.324  1.00 92.55           C\nATOM    247  CD1 LEU A  31      35.590 -54.155 -29.133  1.00 92.55           C\nATOM    248  CD2 LEU A  31      35.576 -56.192 -30.606  1.00 92.55           C\nATOM    249  N   ASP A  32      37.273 -55.746 -25.871  1.00 92.67           N\nATOM    250  CA  ASP A  32      36.691 -56.594 -24.831  1.00 92.67           C\nATOM    251  C   ASP A  32      35.273 -57.009 -25.193  1.00 92.67           C\nATOM    252  CB  ASP A  32      36.693 -55.862 -23.485  1.00 92.67           C\nATOM    253  O   ASP A  32      34.321 -56.248 -24.987  1.00 92.67           O\nATOM    254  CG  ASP A  32      36.221 -56.744 -22.336  1.00 92.67           C\nATOM    255  OD1 ASP A  32      35.874 -57.923 -22.570  1.00 92.67           O\nATOM    256  OD2 ASP A  32      36.190 -56.247 -21.189  1.00 92.67           O\nATOM    257  N   LEU A  33      35.074 -58.258 -25.791  1.00 90.45           N\nATOM    258  CA  LEU A  33      33.800 -58.746 -26.308  1.00 90.45           C\nATOM    259  C   LEU A  33      32.804 -58.975 -25.174  1.00 90.45           C\nATOM    260  CB  LEU A  33      34.000 -60.044 -27.094  1.00 90.45           C\nATOM    261  O   LEU A  33      31.592 -58.870 -25.379  1.00 90.45           O\nATOM    262  CG  LEU A  33      34.714 -59.918 -28.440  1.00 90.45           C\nATOM    263  CD1 LEU A  33      34.966 -61.297 -29.039  1.00 90.45           C\nATOM    264  CD2 LEU A  33      33.896 -59.058 -29.400  1.00 90.45           C\nATOM    265  N   ALA A  34      33.328 -59.195 -23.947  1.00 87.59           N\nATOM    266  CA  ALA A  34      32.494 -59.441 -22.775  1.00 87.59           C\nATOM    267  C   ALA A  34      31.741 -58.180 -22.357  1.00 87.59           C\nATOM    268  CB  ALA A  34      33.345 -59.956 -21.616  1.00 87.59           C\nATOM    269  O   ALA A  34      30.650 -58.264 -21.792  1.00 87.59           O\nATOM    270  N   ALA A  35      32.290 -57.083 -22.716  1.00 88.45           N\nATOM    271  CA  ALA A  35      31.739 -55.788 -22.316  1.00 88.45           C\nATOM    272  C   ALA A  35      30.969 -55.142 -23.460  1.00 88.45           C\nATOM    273  CB  ALA A  35      32.857 -54.865 -21.830  1.00 88.45           C\nATOM    274  O   ALA A  35      30.266 -54.151 -23.258  1.00 88.45           O\nATOM    275  N   LEU A  36      30.996 -55.754 -24.685  1.00 93.28           N\nATOM    276  CA  LEU A  36      30.441 -55.123 -25.882  1.00 93.28           C\nATOM    277  C   LEU A  36      29.007 -55.582 -26.124  1.00 93.28           C\nATOM    278  CB  LEU A  36      31.306 -55.445 -27.103  1.00 93.28           C\nATOM    279  O   LEU A  36      28.716 -56.781 -26.063  1.00 93.28           O\nATOM    280  CG  LEU A  36      30.835 -54.860 -28.439  1.00 93.28           C\nATOM    281  CD1 LEU A  36      30.920 -53.337 -28.412  1.00 93.28           C\nATOM    282  CD2 LEU A  36      31.662 -55.430 -29.587  1.00 93.28           C\nATOM    283  N   ILE A  37      28.164 -54.626 -26.305  1.00 94.53           N\nATOM    284  CA  ILE A  37      26.802 -54.859 -26.771  1.00 94.53           C\nATOM    285  C   ILE A  37      26.544 -54.040 -28.035  1.00 94.53           C\nATOM    286  CB  ILE A  37      25.766 -54.507 -25.683  1.00 94.53           C\nATOM    287  O   ILE A  37      26.782 -52.831 -28.058  1.00 94.53           O\nATOM    288  CG1 ILE A  37      26.013 -55.340 -24.420  1.00 94.53           C\nATOM    289  CG2 ILE A  37      24.342 -54.721 -26.208  1.00 94.53           C\nATOM    290  CD1 ILE A  37      25.229 -54.868 -23.203  1.00 94.53           C\nATOM    291  N   VAL A  38      26.156 -54.766 -29.157  1.00 96.44           N\nATOM    292  CA  VAL A  38      25.762 -54.095 -30.393  1.00 96.44           C\nATOM    293  C   VAL A  38      24.313 -54.443 -30.727  1.00 96.44           C\nATOM    294  CB  VAL A  38      26.688 -54.478 -31.567  1.00 96.44           C\nATOM    295  O   VAL A  38      23.965 -55.619 -30.857  1.00 96.44           O\nATOM    296  CG1 VAL A  38      26.273 -53.752 -32.843  1.00 96.44           C\nATOM    297  CG2 VAL A  38      28.144 -54.167 -31.223  1.00 96.44           C\nATOM    298  N   TYR A  39      23.536 -53.344 -30.775  1.00 95.82           N\nATOM    299  CA  TYR A  39      22.111 -53.506 -31.049  1.00 95.82           C\nATOM    300  C   TYR A  39      21.698 -52.708 -32.278  1.00 95.82           C\nATOM    301  CB  TYR A  39      21.277 -53.070 -29.839  1.00 95.82           C\nATOM    302  O   TYR A  39      21.980 -51.511 -32.373  1.00 95.82           O\nATOM    303  CG  TYR A  39      19.789 -53.208 -30.047  1.00 95.82           C\nATOM    304  CD1 TYR A  39      19.012 -52.112 -30.417  1.00 95.82           C\nATOM    305  CD2 TYR A  39      19.152 -54.434 -29.868  1.00 95.82           C\nATOM    306  CE1 TYR A  39      17.639 -52.234 -30.606  1.00 95.82           C\nATOM    307  CE2 TYR A  39      17.781 -54.567 -30.056  1.00 95.82           C\nATOM    308  OH  TYR A  39      15.681 -53.590 -30.616  1.00 95.82           O\nATOM    309  CZ  TYR A  39      17.035 -53.464 -30.425  1.00 95.82           C\nATOM    310  N   TRP A  40      21.135 -53.422 -33.265  1.00 97.04           N\nATOM    311  CA  TRP A  40      20.538 -52.778 -34.430  1.00 97.04           C\nATOM    312  C   TRP A  40      19.033 -53.026 -34.478  1.00 97.04           C\nATOM    313  CB  TRP A  40      21.193 -53.284 -35.719  1.00 97.04           C\nATOM    314  O   TRP A  40      18.574 -54.141 -34.227  1.00 97.04           O\nATOM    315  CG  TRP A  40      22.553 -52.708 -35.978  1.00 97.04           C\nATOM    316  CD1 TRP A  40      23.759 -53.284 -35.694  1.00 97.04           C\nATOM    317  CD2 TRP A  40      22.844 -51.438 -36.570  1.00 97.04           C\nATOM    318  CE2 TRP A  40      24.250 -51.309 -36.614  1.00 97.04           C\nATOM    319  CE3 TRP A  40      22.052 -50.395 -37.067  1.00 97.04           C\nATOM    320  NE1 TRP A  40      24.784 -52.449 -36.075  1.00 97.04           N\nATOM    321  CH2 TRP A  40      24.083 -49.172 -37.618  1.00 97.04           C\nATOM    322  CZ2 TRP A  40      24.881 -50.178 -37.138  1.00 97.04           C\nATOM    323  CZ3 TRP A  40      22.681 -49.270 -37.589  1.00 97.04           C\nATOM    324  N   GLU A  41      18.306 -51.942 -34.808  1.00 95.04           N\nATOM    325  CA  GLU A  41      16.870 -52.088 -35.011  1.00 95.04           C\nATOM    326  C   GLU A  41      16.378 -51.190 -36.142  1.00 95.04           C\nATOM    327  CB  GLU A  41      16.109 -51.769 -33.720  1.00 95.04           C\nATOM    328  O   GLU A  41      17.028 -50.200 -36.482  1.00 95.04           O\nATOM    329  CG  GLU A  41      16.165 -50.302 -33.321  1.00 95.04           C\nATOM    330  CD  GLU A  41      15.451 -50.010 -32.013  1.00 95.04           C\nATOM    331  OE1 GLU A  41      15.173 -48.824 -31.721  1.00 95.04           O\nATOM    332  OE2 GLU A  41      15.163 -50.976 -31.268  1.00 95.04           O\nATOM    333  N   MET A  42      15.457 -51.632 -36.818  1.00 94.95           N\nATOM    334  CA  MET A  42      14.688 -50.769 -37.715  1.00 94.95           C\nATOM    335  C   MET A  42      13.325 -50.442 -37.116  1.00 94.95           C\nATOM    336  CB  MET A  42      14.514 -51.433 -39.081  1.00 94.95           C\nATOM    337  O   MET A  42      12.517 -51.340 -36.872  1.00 94.95           O\nATOM    338  CG  MET A  42      13.840 -50.544 -40.112  1.00 94.95           C\nATOM    339  SD  MET A  42      13.492 -51.427 -41.684  1.00 94.95           S\nATOM    340  CE  MET A  42      11.995 -52.337 -41.210  1.00 94.95           C\nATOM    341  N   GLU A  43      13.262 -49.085 -36.905  1.00 88.55           N\nATOM    342  CA  GLU A  43      12.120 -48.676 -36.097  1.00 88.55           C\nATOM    343  C   GLU A  43      12.078 -49.439 -34.776  1.00 88.55           C\nATOM    344  CB  GLU A  43      10.813 -48.888 -36.868  1.00 88.55           C\nATOM    345  O   GLU A  43      12.993 -49.324 -33.959  1.00 88.55           O\nATOM    346  CG  GLU A  43      10.790 -48.221 -38.230  1.00 88.55           C\nATOM    347  CD  GLU A  43      10.863 -46.704 -38.156  1.00 88.55           C\nATOM    348  OE1 GLU A  43      11.173 -46.062 -39.184  1.00 88.55           O\nATOM    349  OE2 GLU A  43      10.607 -46.155 -37.062  1.00 88.55           O\nATOM    350  N   ASP A  44      11.067 -50.254 -34.466  1.00 84.92           N\nATOM    351  CA  ASP A  44      10.986 -50.948 -33.188  1.00 84.92           C\nATOM    352  C   ASP A  44      11.255 -52.442 -33.357  1.00 84.92           C\nATOM    353  CB  ASP A  44       9.614 -50.731 -32.543  1.00 84.92           C\nATOM    354  O   ASP A  44      11.052 -53.226 -32.426  1.00 84.92           O\nATOM    355  CG  ASP A  44       9.364 -49.284 -32.152  1.00 84.92           C\nATOM    356  OD1 ASP A  44      10.303 -48.609 -31.681  1.00 84.92           O\nATOM    357  OD2 ASP A  44       8.213 -48.818 -32.305  1.00 84.92           O\nATOM    358  N   LYS A  45      11.726 -52.763 -34.589  1.00 89.07           N\nATOM    359  CA  LYS A  45      11.990 -54.176 -34.856  1.00 89.07           C\nATOM    360  C   LYS A  45      13.480 -54.482 -34.772  1.00 89.07           C\nATOM    361  CB  LYS A  45      11.450 -54.575 -36.229  1.00 89.07           C\nATOM    362  O   LYS A  45      14.290 -53.862 -35.476  1.00 89.07           O\nATOM    363  CG  LYS A  45       9.929 -54.551 -36.322  1.00 89.07           C\nATOM    364  CD  LYS A  45       9.449 -55.016 -37.687  1.00 89.07           C\nATOM    365  CE  LYS A  45       7.934 -54.906 -37.818  1.00 89.07           C\nATOM    366  NZ  LYS A  45       7.466 -55.305 -39.180  1.00 89.07           N\nATOM    367  N   ASN A  46      13.814 -55.411 -33.859  1.00 91.35           N\nATOM    368  CA  ASN A  46      15.198 -55.829 -33.664  1.00 91.35           C\nATOM    369  C   ASN A  46      15.739 -56.566 -34.888  1.00 91.35           C\nATOM    370  CB  ASN A  46      15.322 -56.708 -32.418  1.00 91.35           C\nATOM    371  O   ASN A  46      15.051 -57.409 -35.468  1.00 91.35           O\nATOM    372  CG  ASN A  46      16.730 -57.242 -32.222  1.00 91.35           C\nATOM    373  ND2 ASN A  46      17.589 -56.435 -31.612  1.00 91.35           N\nATOM    374  OD1 ASN A  46      17.035 -58.371 -32.611  1.00 91.35           O\nATOM    375  N   ILE A  47      16.950 -56.181 -35.305  1.00 94.12           N\nATOM    376  CA  ILE A  47      17.609 -56.849 -36.421  1.00 94.12           C\nATOM    377  C   ILE A  47      18.793 -57.666 -35.909  1.00 94.12           C\nATOM    378  CB  ILE A  47      18.082 -55.833 -37.488  1.00 94.12           C\nATOM    379  O   ILE A  47      18.887 -58.865 -36.168  1.00 94.12           O\nATOM    380  CG1 ILE A  47      16.883 -55.072 -38.066  1.00 94.12           C\nATOM    381  CG2 ILE A  47      18.872 -56.538 -38.594  1.00 94.12           C\nATOM    382  CD1 ILE A  47      17.266 -53.945 -39.015  1.00 94.12           C\nATOM    383  N   ILE A  48      19.690 -56.997 -35.111  1.00 94.27           N\nATOM    384  CA  ILE A  48      20.884 -57.646 -34.581  1.00 94.27           C\nATOM    385  C   ILE A  48      20.990 -57.380 -33.080  1.00 94.27           C\nATOM    386  CB  ILE A  48      22.161 -57.159 -35.303  1.00 94.27           C\nATOM    387  O   ILE A  48      20.763 -56.256 -32.625  1.00 94.27           O\nATOM    388  CG1 ILE A  48      22.138 -57.585 -36.773  1.00 94.27           C\nATOM    389  CG2 ILE A  48      23.412 -57.686 -34.599  1.00 94.27           C\nATOM    390  CD1 ILE A  48      22.216 -59.094 -36.983  1.00 94.27           C\nATOM    391  N   GLN A  49      21.238 -58.440 -32.306  1.00 93.49           N\nATOM    392  CA  GLN A  49      21.712 -58.364 -30.931  1.00 93.49           C\nATOM    393  C   GLN A  49      22.995 -59.169 -30.744  1.00 93.49           C\nATOM    394  CB  GLN A  49      20.636 -58.863 -29.963  1.00 93.49           C\nATOM    395  O   GLN A  49      22.965 -60.401 -30.748  1.00 93.49           O\nATOM    396  CG  GLN A  49      19.333 -58.077 -30.031  1.00 93.49           C\nATOM    397  CD  GLN A  49      18.282 -58.597 -29.077  1.00 93.49           C\nATOM    398  NE2 GLN A  49      17.021 -58.536 -29.489  1.00 93.49           N\nATOM    399  OE1 GLN A  49      18.596 -59.058 -27.969  1.00 93.49           O\nATOM    400  N   PHE A  50      24.008 -58.432 -30.705  1.00 93.92           N\nATOM    401  CA  PHE A  50      25.312 -59.018 -30.443  1.00 93.92           C\nATOM    402  C   PHE A  50      25.763 -58.720 -29.017  1.00 93.92           C\nATOM    403  CB  PHE A  50      26.353 -58.500 -31.437  1.00 93.92           C\nATOM    404  O   PHE A  50      26.026 -57.569 -28.670  1.00 93.92           O\nATOM    405  CG  PHE A  50      27.702 -59.155 -31.308  1.00 93.92           C\nATOM    406  CD1 PHE A  50      28.723 -58.533 -30.604  1.00 93.92           C\nATOM    407  CD2 PHE A  50      27.945 -60.388 -31.897  1.00 93.92           C\nATOM    408  CE1 PHE A  50      29.973 -59.138 -30.482  1.00 93.92           C\nATOM    409  CE2 PHE A  50      29.191 -60.999 -31.780  1.00 93.92           C\nATOM    410  CZ  PHE A  50      30.203 -60.370 -31.073  1.00 93.92           C\nEND\n","target_input":"A1-50","hotspot_residues":["A37","A39","A49"],"binder_length":40,"num_designs":2,"num_steps":50,"seed":5}
~~~

Invoke the example through the live local MCP endpoint. The snippet reads the example back out of this file, so the document and the call cannot drift apart:

~~~bash
python - <<'PY'
import asyncio
import json
import re
from pathlib import Path

from fastmcp import Client

text = Path("skills/setup-complexa-remote-tool/SKILL.md").read_text()
arguments = json.loads(re.search(r"~~~json\n(.*?)\n~~~", text, re.DOTALL).group(1))

async def main():
    async with Client("http://127.0.0.1:8056/mcp", timeout=3600) as client:
        result = await client.call_tool("complexa_design_binder", arguments)
        print(result)

asyncio.run(main())
PY
~~~

Expected success shape: `n_designs` equal to `num_designs`, and under `designs` one record per design with a `binder_sequence` of exactly `binder_length` letters; `stage` says "generation only: raw samples, no reward model, no ranking". Run through the live endpoint on 2026-10-02 it returned `n_designs` 2 with binder sequences `KTCSTKGDKVGGCNSNGGCVCKNGVCDKGWSGKNCEEGVN` and `KLLKKNFDGTNDNLTKQAVTEFQKKAGLGVTGIFPTQTRR` (40 residues each), `num_steps` 50, `request_peak_reserved_gib` about 1.9, in 81 s including the cold model build; sampling is seeded, so the same seed reproduces them. Pass `"return_pdb": true` to receive each design's PDB (about 100 KB each). A request that fails on its input comes back as an `error` field naming the problem -- different from "resident worker is not available", which is the provider. Check scientific meaning, output bounds, invalid-input behavior, and absence of paths, secrets, and traces.

## Limits, and why they are what they are

The input has two axes that multiply -- the pair tensor over (target crop + binder) and the designs sampled in one forward pass -- and the ceilings bound the PRODUCT, because a ceiling per axis is how progen2 admitted a 116.93 GiB request. Crop at most 300 residues, binder 20-200, at most 16 designs, `num_steps` 10-400, and (crop + binder)^2 x batch at most 4,000,000. The worst point those admit together, 300 + 200 residues with 16 designs in one pass, is the row the manifest's `vram_budget_gb` (20.25 GiB) is declared at. A request past any one is refused in milliseconds and names the limit; the `batch_size` argument splits the same number of designs into more passes at a lower peak.

Per-request peak reserved on this card, GiB (the peak tracks the input, so the budget is declared at the corner, not the smoke): N = 100 / 200 / 300 / 400 / 500 residues at one design 1.70 / 1.88 / 2.17 / 2.65 / 3.18; at N = 500, 2 / 4 / 8 / 16 designs per pass 4.81 / 6.03 / 10.33 / 17.75-20.25 (20.25 when the previous request left a differently shaped pair-bias buffer, which the kit replaces on a shape change). Designs per pass, not length, is the expensive axis, so a host that never samples more than 4 per pass can hold this provider in about 9 GiB.

## Tune GPU and concurrency

- Use one worker. The resident worker serves one request at a time by design; a second in-flight request queues on its lock rather than doubling peak VRAM.
- Read `vram_budget_gb` from the provider manifest and the measured file before co-tenanting anything else on the card. The manifest states the envelope the figure was measured at; the budget is the worst case, not the smoke.
- Residency is worth 5.4x at its best rung (a 36-residue binder, 10 steps: 44 s fresh against 8 s held), about 5x for the smoke shape on a quiet card (1.6x when other sessions load it), and only about 1.13x at the budget row, where a request is minutes of sampling and the saved import graph and model build are seconds. Wall times on a shared card do not reproduce; peaks do.
- Measure cold start, then **at least four consecutive identical requests**, then a sequence that changes the ENGINE KEY, not merely the input: here that is `num_steps`, `batch_size`, the target and the binder length, then back to the first request, which must reproduce byte for byte. It does (see the status line); that is what shows a held worker rebuilds its per-request state correctly.
- Then parallel levels 1, 2, 4, 8, and only 16 if memory permits.
- Record successes/errors, p50/p95, peak RAM/VRAM, utilization, queueing, cancellation cleanup, and recovery.
- Increase workers only after single-flight initialization and sanitized recoverable OOM/timeout behavior are proven.

## Troubleshoot and clean up

- Read the refusal. Every step of `tu remote setup` names what is wrong and carries the fix; exit 3 is a refusal and exit 1 is a failure.
- The worker's own transcript is at `~/.cache/tooluniverse/remote-logs/complexa-resident.log`. It holds the kit's lever census (`LEVER name=... state=on` for all six levers of `fast`; `state=skipped reason=padded_batches` on `pair_assembly` would mean a binder-length range reached the model, which this tool never sends) and, for a failed request, the Python traceback -- the reply carries only the message.
- `nvrtc: error: invalid value for --gpu-architecture` in a reply means the worker started without the 12.9 NVRTC first on `LD_LIBRARY_PATH`: re-run `tu remote setup complexa --only environment` and start the worker through `tu remote run complexa`, which applies the launcher. Do not export `LD_LIBRARY_PATH` into the MCP server's shell expecting it to reach the worker.
- A `COMPLEXA_OPT*` name exported in your shell (other than `COMPLEXA_OPT` and `COMPLEXA_OPT_RECORD`) makes the kit's start-up hook exit 3 in EVERY interpreter of the model environment. The launcher strips such names from the worker's environment; running the model interpreter by hand with one set is what fails.
- Import/executable failure in the model half: re-run `tu remote setup complexa --only environment`. It rebuilds from the lock with `--no-deps` and will not silently resolve a different version.
- Weights off their pin: the named file is left in place for inspection rather than deleted, because a truncated transfer and a corrupt file look alike. Remove it by hand and re-run `--only weights`.
- 401/403 on deliberate network binding: configure matching TOOLUNIVERSE_API_TOKEN bearer auth; prefer loopback plus relay.
- Stop server/relay with Ctrl-C. If installed, run `tuplatform-service uninstall --name validation-complexa`.
- A worker outliving its server is a known shape: it has an idle timeout and an orphan watchdog, and it exits when its parent becomes init. Between requests it holds 0.02 to 2.5 GiB of the card (the model returns to the CPU after each request; the 2.5 GiB is the kit's one pair-bias buffer, kept for the last request's shape). Check with `nvidia-smi --query-compute-apps=pid,used_memory --format=csv` before assuming the card is free.
- Revoke temporary keys. After confirmation, remove only .venvs/complexa and the provider's own cache directory; never use a broad recursive target.

Use only official upstream documentation linked by the implementation README; do not substitute third-party model mirrors.