User input for job 702718

Modeling method CM only

• Superimpose partial threads before hybrid sampling.
• Sample 1 model.

Partial threads

wt: 1 >query YNELKEELTRMQENLSGCSSSHCSGGGCGGGKESRQAAEA >060201.pdb YNELKEELTRMQENLSGCSSSHCSGGGCGGGKESRQAAEA ATOM 0 N TYR A 1 11.657 81.494 -28.533 ATOM 1 CA TYR A 1 12.825 80.695 -28.145 ATOM 2 C TYR A 1 13.990 81.640 -27.854 ATOM 3 O TYR A 1 14.811 81.401 -26.953 ATOM 5 CB TYR A 1 13.206 79.742 -29.293 ATOM 0 N ASN A 2 14.086 82.687 -28.661 ATOM 1 CA ASN A 2 15.111 83.659 -28.437 ATOM 2 C ASN A 2 14.917 84.353 -27.088 ATOM 3 O ASN A 2 15.847 84.422 -26.284 ATOM 5 CB ASN A 2 15.060 84.715 -29.558 ATOM 0 N GLU A 3 13.732 84.908 -26.856 ATOM 1 CA GLU A 3 13.492 85.577 -25.597 ATOM 2 C GLU A 3 13.852 84.650 -24.445 ATOM 3 O GLU A 3 14.580 85.012 -23.523 ATOM 5 CB GLU A 3 12.004 85.963 -25.496 ATOM 0 N LEU A 4 13.416 83.414 -24.520 ATOM 1 CA LEU A 4 13.722 82.522 -23.431 ATOM 2 C LEU A 4 15.166 82.298 -23.142 ATOM 3 O LEU A 4 15.699 82.281 -22.048 ATOM 5 CB LEU A 4 13.093 81.154 -23.754 ATOM 0 N LYS A 5 15.910 82.120 -24.235 ATOM 1 CA LYS A 5 17.344 81.968 -24.141 ATOM 2 C LYS A 5 18.053 83.144 -23.568 ATOM 3 O LYS A 5 18.948 83.086 -22.745 ATOM 5 CB LYS A 5 17.896 81.717 -25.557 ATOM 0 N GLU A 6 17.653 84.336 -24.016 ATOM 1 CA GLU A 6 18.226 85.556 -23.496 ATOM 2 C GLU A 6 17.987 85.975 -22.065 ATOM 3 O GLU A 6 18.882 86.387 -21.327 ATOM 5 CB GLU A 6 17.702 86.701 -24.381 ATOM 0 N GLU A 7 16.725 85.848 -21.668 ATOM 1 CA GLU A 7 16.311 86.265 -20.335 ATOM 2 C GLU A 7 16.926 85.157 -19.562 ATOM 3 O GLU A 7 17.482 85.525 -18.528 ATOM 5 CB GLU A 7 14.779 86.297 -20.184 ATOM 0 N LEU A 8 16.845 83.896 -19.962 ATOM 1 CA LEU A 8 17.430 82.823 -19.177 ATOM 2 C LEU A 8 18.890 83.003 -18.905 ATOM 3 O LEU A 8 19.415 82.832 -17.820 ATOM 5 CB LEU A 8 17.239 81.500 -19.941 ATOM 0 N THR A 9 19.639 83.383 -19.941 ATOM 1 CA THR A 9 21.050 83.650 -19.781 ATOM 2 C THR A 9 21.363 84.767 -18.848 ATOM 3 O THR A 9 22.242 84.746 -18.007 ATOM 5 CB THR A 9 21.635 83.999 -21.162 ATOM 0 N ARG A 10 20.606 85.858 -18.977 ATOM 1 CA ARG A 10 20.776 86.989 -18.094 ATOM 2 C ARG A 10 20.543 86.595 -16.667 ATOM 3 O ARG A 10 21.317 86.825 -15.741 ATOM 5 CB ARG A 10 19.771 88.089 -18.482 ATOM 0 N MET A 11 19.451 85.890 -16.480 ATOM 1 CA MET A 11 19.127 85.491 -15.134 ATOM 2 C MET A 11 20.134 84.649 -14.431 ATOM 3 O MET A 11 20.520 84.774 -13.283 ATOM 5 CB MET A 11 17.808 84.697 -15.184 ATOM 0 N GLN A 12 20.649 83.681 -15.192 ATOM 1 CA GLN A 12 21.696 82.820 -14.692 ATOM 2 C GLN A 12 22.956 83.527 -14.334 ATOM 3 O GLN A 12 23.612 83.317 -13.330 ATOM 5 CB GLN A 12 22.023 81.777 -15.777 ATOM 0 N GLU A 13 23.370 84.450 -15.204 ATOM 1 CA GLU A 13 24.549 85.243 -14.943 ATOM 2 C GLU A 13 24.396 86.030 -13.677 ATOM 3 O GLU A 13 25.210 86.042 -12.757 ATOM 5 CB GLU A 13 24.775 86.215 -16.115 ATOM 0 N ASN A 14 23.253 86.669 -13.581 ATOM 1 CA ASN A 14 23.028 87.479 -12.411 ATOM 2 C ASN A 14 21.922 87.475 -11.217 ATOM 3 O ASN A 14 21.704 88.342 -10.364 ATOM 5 CB ASN A 14 22.898 88.899 -12.993 ATOM 0 N LEU A 15 21.214 86.356 -11.306 ATOM 1 CA LEU A 15 20.140 86.096 -10.364 ATOM 2 C LEU A 15 20.546 85.155 -9.263 ATOM 3 O LEU A 15 19.639 84.799 -8.499 ATOM 5 CB LEU A 15 18.954 85.477 -11.127 ATOM 0 N SER A 16 21.813 84.797 -9.083 ATOM 1 CA SER A 16 22.167 83.839 -8.034 ATOM 2 C SER A 16 21.369 83.952 -6.813 ATOM 3 O SER A 16 20.989 85.025 -6.336 ATOM 5 CB SER A 16 23.645 84.057 -7.662 ATOM 0 N GLY A 17 21.051 82.784 -6.272 ATOM 1 CA GLY A 17 20.143 82.726 -5.137 ATOM 2 C GLY A 17 18.744 83.232 -4.656 ATOM 3 O GLY A 17 18.569 83.937 -3.664 ATOM 0 N CYS A 18 17.799 83.011 -5.571 ATOM 1 CA CYS A 18 16.457 83.585 -5.479 ATOM 2 C CYS A 18 15.483 82.491 -5.185 ATOM 3 O CYS A 18 15.553 81.376 -5.653 ATOM 5 CB CYS A 18 16.088 84.258 -6.814 ATOM 0 N SER A 19 14.462 82.829 -4.372 ATOM 1 CA SER A 19 13.464 81.875 -3.958 ATOM 2 C SER A 19 12.771 81.355 -5.181 ATOM 3 O SER A 19 12.448 82.188 -6.027 ATOM 5 CB SER A 19 12.440 82.559 -3.033 ATOM 0 N SER A 20 12.362 80.096 -5.212 ATOM 1 CA SER A 20 11.498 79.584 -6.266 ATOM 2 C SER A 20 10.190 80.357 -6.642 ATOM 3 O SER A 20 9.702 80.246 -7.770 ATOM 5 CB SER A 20 11.071 78.166 -5.846 ATOM 0 N SER A 21 9.753 81.248 -5.758 ATOM 1 CA SER A 21 8.631 82.112 -6.085 ATOM 2 C SER A 21 8.901 83.580 -6.237 ATOM 3 O SER A 21 8.195 84.331 -6.911 ATOM 5 CB SER A 21 7.585 81.952 -4.966 ATOM 0 N HIS A 22 9.966 84.006 -5.569 ATOM 1 CA HIS A 22 10.313 85.416 -5.594 ATOM 2 C HIS A 22 11.094 85.433 -6.805 ATOM 3 O HIS A 22 11.192 86.578 -7.236 ATOM 5 CB HIS A 22 11.145 85.830 -4.366 ATOM 0 N CYS A 23 11.562 84.367 -7.448 ATOM 1 CA CYS A 23 12.199 84.475 -8.757 ATOM 2 C CYS A 23 11.808 85.267 -10.077 ATOM 3 O CYS A 23 12.536 85.414 -11.068 ATOM 5 CB CYS A 23 12.294 83.013 -9.233 ATOM 0 N SER A 24 10.527 85.622 -10.074 ATOM 1 CA SER A 24 9.885 86.080 -11.307 ATOM 2 C SER A 24 10.612 86.772 -12.488 ATOM 3 O SER A 24 11.768 87.199 -12.376 ATOM 5 CB SER A 24 8.796 87.072 -10.860 ATOM 0 N GLY A 25 9.837 87.048 -13.535 ATOM 1 CA GLY A 25 10.311 87.908 -14.611 ATOM 2 C GLY A 25 10.212 87.135 -15.875 ATOM 3 O GLY A 25 9.677 86.030 -15.916 ATOM 0 N GLY A 26 10.702 87.731 -16.954 ATOM 1 CA GLY A 26 10.615 87.120 -18.273 ATOM 2 C GLY A 26 10.950 85.617 -18.069 ATOM 3 O GLY A 26 12.082 85.231 -17.801 ATOM 0 N GLY A 27 9.964 84.794 -18.373 ATOM 1 CA GLY A 27 10.144 83.350 -18.357 ATOM 2 C GLY A 27 10.197 82.683 -16.928 ATOM 3 O GLY A 27 9.976 81.473 -16.819 ATOM 0 N CYS A 28 10.472 83.465 -15.891 ATOM 1 CA CYS A 28 10.577 82.937 -14.541 ATOM 2 C CYS A 28 9.324 82.884 -13.608 ATOM 3 O CYS A 28 9.340 82.404 -12.467 ATOM 5 CB CYS A 28 11.631 83.791 -13.813 ATOM 0 N GLY A 29 8.262 83.511 -14.104 ATOM 1 CA GLY A 29 7.103 83.782 -13.254 ATOM 2 C GLY A 29 6.560 85.170 -13.702 ATOM 3 O GLY A 29 7.241 86.019 -14.279 ATOM 0 N GLY A 30 5.307 85.383 -13.310 ATOM 1 CA GLY A 30 4.628 86.654 -13.549 ATOM 2 C GLY A 30 5.954 86.602 -14.616 ATOM 3 O GLY A 30 7.141 86.883 -14.440 ATOM 0 N GLY A 31 5.384 86.586 -15.813 ATOM 1 CA GLY A 31 6.132 86.834 -17.034 ATOM 2 C GLY A 31 6.316 85.995 -18.468 ATOM 3 O GLY A 31 7.366 86.075 -19.112 ATOM 0 N LYS A 32 5.628 84.870 -18.351 ATOM 1 CA LYS A 32 5.979 83.708 -19.190 ATOM 2 C LYS A 32 4.994 83.795 -20.354 ATOM 3 O LYS A 32 5.381 83.814 -21.518 ATOM 5 CB LYS A 32 5.795 82.391 -18.412 ATOM 0 N GLU A 33 3.713 83.844 -20.020 ATOM 1 CA GLU A 33 2.668 83.937 -21.029 ATOM 2 C GLU A 33 2.921 85.055 -22.022 ATOM 3 O GLU A 33 2.762 84.889 -23.217 ATOM 5 CB GLU A 33 1.322 84.198 -20.326 ATOM 0 N SER A 34 3.330 86.243 -21.575 ATOM 1 CA SER A 34 3.642 87.315 -22.493 ATOM 2 C SER A 34 4.837 87.021 -23.403 ATOM 3 O SER A 34 4.788 87.304 -24.603 ATOM 5 CB SER A 34 3.957 88.581 -21.674 ATOM 0 N ARG A 35 5.906 86.454 -22.847 ATOM 1 CA ARG A 35 7.086 86.169 -23.656 ATOM 2 C ARG A 35 6.729 85.047 -24.678 ATOM 3 O ARG A 35 7.181 85.173 -25.819 ATOM 5 CB ARG A 35 8.237 85.696 -22.749 ATOM 0 N GLN A 36 5.971 84.012 -24.321 ATOM 1 CA GLN A 36 5.668 82.961 -25.287 ATOM 2 C GLN A 36 4.748 83.556 -26.397 ATOM 3 O GLN A 36 4.979 83.203 -27.555 ATOM 5 CB GLN A 36 4.943 81.799 -24.582 ATOM 0 N ALA A 37 3.767 84.404 -26.091 ATOM 1 CA ALA A 37 2.903 84.931 -27.142 ATOM 2 C ALA A 37 3.811 85.743 -28.062 ATOM 3 O ALA A 37 3.773 85.597 -29.281 ATOM 5 CB ALA A 37 1.810 85.832 -26.538 ATOM 0 N ALA A 38 4.683 86.548 -27.501 ATOM 1 CA ALA A 38 5.520 87.343 -28.362 ATOM 2 C ALA A 38 6.399 86.512 -29.254 ATOM 3 O ALA A 38 6.559 86.782 -30.434 ATOM 5 CB ALA A 38 6.417 88.239 -27.488 ATOM 0 N GLU A 39 6.934 85.431 -28.717 ATOM 1 CA GLU A 39 7.737 84.529 -29.563 ATOM 2 C GLU A 39 6.942 83.836 -30.676 ATOM 3 O GLU A 39 7.414 83.740 -31.811 ATOM 5 CB GLU A 39 8.353 83.441 -28.664 ATOM 0 N ALA A 40 5.737 83.362 -30.361 ATOM 1 CA ALA A 40 4.935 82.677 -31.371 ATOM 2 C ALA A 40 4.326 83.651 -32.377 ATOM 3 O ALA A 40 3.629 83.229 -33.304 ATOM 5 CB ALA A 40 3.797 81.914 -30.669 TER END

Sequence

YNELKEELTRMQENLSGCSSSHCSGGGCGGGKESRQAAEA

Append constraints

# 核心二硫键约束：固定18位与28位半胱氨酸的硫原子（SG）距离为天然二硫键标准值2.05Å，标准差0.1Å AtomPair SG 18 SG 28 HARMONIC 2.05 0.1 # 辅助约束：固定两个半胱氨酸的β碳（CB）距离，避免侧链扭曲，可选加 AtomPair CB 18 CB 28 HARMONIC 3.8 0.2

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