Initial commit: Chai-1 protein structure prediction pipeline for WES

- Nextflow pipeline using chai1 Docker image from Harbor
- S3-based input/output paths (s3://omic/eureka/chai-lab/)
- GPU-accelerated protein folding with MSA support

Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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2026-03-16 12:55:08 +01:00
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# Restraints for growth hormone complex based on known binding interface
# Format: chain1 resid1 chain2 resid2 distance_lower distance_upper confidence
# Key interface contacts between growth hormone and its receptor
A 14 B 43 4.0 8.0 0.8
A 167 B 57 4.0 8.0 0.8
A 171 B 62 4.0 8.0 0.8
A 175 B 102 4.0 8.0 0.8
A 178 B 166 4.0 8.0 0.8
# Additional stabilizing contacts
A 65 B 150 4.0 9.0 0.7
A 164 B 191 4.0 9.0 0.7