USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot -130:sc= -0.217 USER MOD Set 1.2: A 27 MET CE :methyl 163:sc= -1.56 (180deg=-2.31!) USER MOD Single : A 1 GLY N :NH3+ -179:sc= -0.236 (180deg=-0.246) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.242 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 13 THR OG1 : rot 6:sc= 0.634 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.609 (180deg=-2.18!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.663 7.807 0.759 1.00 0.00 N ATOM 2 CA GLY A 1 2.763 8.649 -0.005 1.00 0.00 C ATOM 3 C GLY A 1 2.797 8.361 -1.495 1.00 0.00 C ATOM 4 O GLY A 1 1.908 8.787 -2.229 1.00 0.00 O ATOM 0 H1 GLY A 1 3.582 8.039 1.769 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.413 6.808 0.612 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.641 7.969 0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.746 8.511 0.362 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.023 9.694 0.163 1.00 0.00 H new ATOM 8 N LEU A 2 3.816 7.643 -1.951 1.00 0.00 N ATOM 9 CA LEU A 2 3.937 7.318 -3.365 1.00 0.00 C ATOM 10 C LEU A 2 3.294 5.971 -3.671 1.00 0.00 C ATOM 11 O LEU A 2 3.740 4.936 -3.175 1.00 0.00 O ATOM 12 CB LEU A 2 5.405 7.306 -3.803 1.00 0.00 C ATOM 13 CG LEU A 2 6.062 8.683 -3.944 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.158 9.640 -4.708 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.433 9.257 -2.583 1.00 0.00 C ATOM 0 H LEU A 2 4.566 7.277 -1.365 1.00 0.00 H new ATOM 0 HA LEU A 2 3.413 8.092 -3.926 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.977 6.722 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.476 6.789 -4.760 1.00 0.00 H new ATOM 0 HG LEU A 2 6.982 8.557 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.646 10.611 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.964 9.241 -5.704 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.215 9.755 -4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.897 10.234 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.534 9.361 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.133 8.587 -2.084 1.00 0.00 H new ATOM 27 N PRO A 3 2.237 5.957 -4.496 1.00 0.00 N ATOM 28 CA PRO A 3 1.536 4.725 -4.866 1.00 0.00 C ATOM 29 C PRO A 3 2.276 3.934 -5.941 1.00 0.00 C ATOM 30 O PRO A 3 1.668 3.381 -6.858 1.00 0.00 O ATOM 31 CB PRO A 3 0.199 5.238 -5.396 1.00 0.00 C ATOM 32 CG PRO A 3 0.509 6.582 -5.961 1.00 0.00 C ATOM 33 CD PRO A 3 1.637 7.146 -5.132 1.00 0.00 C ATOM 0 HA PRO A 3 1.444 4.034 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.207 4.572 -6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.544 5.304 -4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.799 6.505 -7.009 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.365 7.231 -5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.361 7.677 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.271 7.855 -4.389 1.00 0.00 H new ATOM 41 N THR A 4 3.593 3.883 -5.820 1.00 0.00 N ATOM 42 CA THR A 4 4.432 3.175 -6.771 1.00 0.00 C ATOM 43 C THR A 4 4.553 1.696 -6.416 1.00 0.00 C ATOM 44 O THR A 4 5.496 1.022 -6.824 1.00 0.00 O ATOM 45 CB THR A 4 5.828 3.817 -6.811 1.00 0.00 C ATOM 46 OG1 THR A 4 6.405 3.806 -5.498 1.00 0.00 O ATOM 47 CG2 THR A 4 5.732 5.251 -7.305 1.00 0.00 C ATOM 0 H THR A 4 4.108 4.330 -5.062 1.00 0.00 H new ATOM 0 HA THR A 4 3.965 3.248 -7.753 1.00 0.00 H new ATOM 0 HB THR A 4 6.457 3.244 -7.492 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.295 4.215 -5.528 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.727 5.695 -7.329 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.305 5.263 -8.308 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.094 5.825 -6.633 1.00 0.00 H new ATOM 55 N CYS A 5 3.592 1.202 -5.653 1.00 0.00 N ATOM 56 CA CYS A 5 3.582 -0.191 -5.237 1.00 0.00 C ATOM 57 C CYS A 5 2.840 -1.053 -6.246 1.00 0.00 C ATOM 58 O CYS A 5 3.188 -2.211 -6.462 1.00 0.00 O ATOM 59 CB CYS A 5 2.929 -0.327 -3.864 1.00 0.00 C ATOM 60 SG CYS A 5 3.776 0.602 -2.549 1.00 0.00 S ATOM 0 H CYS A 5 2.804 1.749 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 5 4.615 -0.534 -5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.896 0.014 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.900 -1.381 -3.589 1.00 0.00 H new ATOM 65 N GLY A 6 1.801 -0.481 -6.848 1.00 0.00 N ATOM 66 CA GLY A 6 1.008 -1.218 -7.813 1.00 0.00 C ATOM 67 C GLY A 6 0.239 -2.340 -7.147 1.00 0.00 C ATOM 68 O GLY A 6 0.089 -3.425 -7.706 1.00 0.00 O ATOM 0 H GLY A 6 1.495 0.478 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.312 -0.541 -8.309 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.659 -1.628 -8.585 1.00 0.00 H new ATOM 72 N GLU A 7 -0.242 -2.069 -5.942 1.00 0.00 N ATOM 73 CA GLU A 7 -0.993 -3.048 -5.177 1.00 0.00 C ATOM 74 C GLU A 7 -2.181 -2.378 -4.506 1.00 0.00 C ATOM 75 O GLU A 7 -2.104 -1.211 -4.111 1.00 0.00 O ATOM 76 CB GLU A 7 -0.109 -3.685 -4.104 1.00 0.00 C ATOM 77 CG GLU A 7 -0.606 -5.041 -3.633 1.00 0.00 C ATOM 78 CD GLU A 7 0.027 -5.481 -2.329 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.262 -5.387 -2.198 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.707 -5.942 -1.439 1.00 0.00 O ATOM 0 H GLU A 7 -0.123 -1.171 -5.472 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.341 -3.823 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.902 -3.794 -4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.048 -3.012 -3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.688 -5.003 -3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.398 -5.786 -4.401 1.00 0.00 H new ATOM 87 N THR A 8 -3.266 -3.115 -4.375 1.00 0.00 N ATOM 88 CA THR A 8 -4.463 -2.602 -3.741 1.00 0.00 C ATOM 89 C THR A 8 -4.776 -3.403 -2.484 1.00 0.00 C ATOM 90 O THR A 8 -5.124 -4.583 -2.559 1.00 0.00 O ATOM 91 CB THR A 8 -5.668 -2.658 -4.700 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.740 -3.951 -5.316 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.560 -1.584 -5.773 1.00 0.00 C ATOM 0 H THR A 8 -3.343 -4.078 -4.702 1.00 0.00 H new ATOM 0 HA THR A 8 -4.280 -1.561 -3.474 1.00 0.00 H new ATOM 0 HB THR A 8 -6.574 -2.478 -4.122 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.532 -4.642 -4.652 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.422 -1.645 -6.437 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.533 -0.601 -5.303 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.647 -1.736 -6.349 1.00 0.00 H new ATOM 101 N CYS A 9 -4.653 -2.763 -1.334 1.00 0.00 N ATOM 102 CA CYS A 9 -4.921 -3.425 -0.070 1.00 0.00 C ATOM 103 C CYS A 9 -6.384 -3.300 0.316 1.00 0.00 C ATOM 104 O CYS A 9 -6.711 -2.756 1.366 1.00 0.00 O ATOM 105 CB CYS A 9 -4.038 -2.860 1.044 1.00 0.00 C ATOM 106 SG CYS A 9 -4.102 -1.048 1.234 1.00 0.00 S ATOM 0 H CYS A 9 -4.370 -1.787 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.686 -4.481 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.331 -3.320 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.006 -3.154 0.853 1.00 0.00 H new ATOM 111 N THR A 10 -7.262 -3.828 -0.526 1.00 0.00 N ATOM 112 CA THR A 10 -8.691 -3.794 -0.262 1.00 0.00 C ATOM 113 C THR A 10 -9.001 -4.482 1.066 1.00 0.00 C ATOM 114 O THR A 10 -9.896 -4.066 1.802 1.00 0.00 O ATOM 115 CB THR A 10 -9.468 -4.474 -1.399 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.762 -5.643 -1.836 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.659 -3.520 -2.570 1.00 0.00 C ATOM 0 H THR A 10 -7.007 -4.286 -1.401 1.00 0.00 H new ATOM 0 HA THR A 10 -9.003 -2.751 -0.202 1.00 0.00 H new ATOM 0 HB THR A 10 -10.450 -4.760 -1.023 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.261 -6.075 -2.560 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.212 -4.024 -3.363 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.217 -2.644 -2.239 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.685 -3.208 -2.948 1.00 0.00 H new ATOM 125 N LEU A 11 -8.236 -5.527 1.359 1.00 0.00 N ATOM 126 CA LEU A 11 -8.390 -6.285 2.595 1.00 0.00 C ATOM 127 C LEU A 11 -7.652 -5.606 3.749 1.00 0.00 C ATOM 128 O LEU A 11 -7.946 -5.856 4.915 1.00 0.00 O ATOM 129 CB LEU A 11 -7.868 -7.712 2.409 1.00 0.00 C ATOM 130 CG LEU A 11 -8.571 -8.529 1.323 1.00 0.00 C ATOM 131 CD1 LEU A 11 -7.928 -9.900 1.186 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.055 -8.667 1.634 1.00 0.00 C ATOM 0 H LEU A 11 -7.494 -5.872 0.749 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.452 -6.321 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.805 -7.665 2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.961 -8.242 3.357 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.465 -8.002 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.441 -10.467 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.878 -9.784 0.917 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.003 -10.433 2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.538 -9.251 0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.181 -9.171 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.510 -7.678 1.682 1.00 0.00 H new ATOM 144 N GLY A 12 -6.689 -4.751 3.414 1.00 0.00 N ATOM 145 CA GLY A 12 -5.925 -4.056 4.433 1.00 0.00 C ATOM 146 C GLY A 12 -4.569 -4.692 4.666 1.00 0.00 C ATOM 147 O GLY A 12 -4.127 -4.840 5.803 1.00 0.00 O ATOM 0 H GLY A 12 -6.425 -4.528 2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.790 -3.016 4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.488 -4.052 5.367 1.00 0.00 H new ATOM 151 N THR A 13 -3.911 -5.071 3.581 1.00 0.00 N ATOM 152 CA THR A 13 -2.600 -5.699 3.648 1.00 0.00 C ATOM 153 C THR A 13 -1.865 -5.532 2.324 1.00 0.00 C ATOM 154 O THR A 13 -2.448 -5.743 1.264 1.00 0.00 O ATOM 155 CB THR A 13 -2.722 -7.207 3.967 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.220 -7.391 5.299 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.384 -7.921 3.812 1.00 0.00 C ATOM 0 H THR A 13 -4.269 -4.953 2.633 1.00 0.00 H new ATOM 0 HA THR A 13 -2.040 -5.210 4.446 1.00 0.00 H new ATOM 0 HB THR A 13 -3.422 -7.642 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.469 -6.522 5.678 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.507 -8.979 4.044 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.031 -7.813 2.787 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.656 -7.482 4.495 1.00 0.00 H new ATOM 165 N CYS A 14 -0.592 -5.165 2.396 1.00 0.00 N ATOM 166 CA CYS A 14 0.221 -4.996 1.203 1.00 0.00 C ATOM 167 C CYS A 14 1.408 -5.945 1.268 1.00 0.00 C ATOM 168 O CYS A 14 2.200 -5.892 2.211 1.00 0.00 O ATOM 169 CB CYS A 14 0.708 -3.554 1.082 1.00 0.00 C ATOM 170 SG CYS A 14 -0.624 -2.317 1.182 1.00 0.00 S ATOM 0 H CYS A 14 -0.101 -4.979 3.271 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.383 -5.225 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.433 -3.358 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.231 -3.435 0.133 1.00 0.00 H new ATOM 175 N TYR A 15 1.518 -6.821 0.282 1.00 0.00 N ATOM 176 CA TYR A 15 2.606 -7.785 0.244 1.00 0.00 C ATOM 177 C TYR A 15 3.885 -7.163 -0.309 1.00 0.00 C ATOM 178 O TYR A 15 4.985 -7.630 -0.008 1.00 0.00 O ATOM 179 CB TYR A 15 2.209 -9.044 -0.544 1.00 0.00 C ATOM 180 CG TYR A 15 1.833 -8.806 -1.990 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.796 -8.491 -2.941 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.513 -8.919 -2.407 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.458 -8.286 -4.261 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.165 -8.721 -3.730 1.00 0.00 C ATOM 185 CZ TYR A 15 1.140 -8.403 -4.653 1.00 0.00 C ATOM 186 OH TYR A 15 0.798 -8.204 -5.971 1.00 0.00 O ATOM 0 H TYR A 15 0.868 -6.884 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 15 2.810 -8.089 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.039 -9.750 -0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.367 -9.519 -0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.830 -8.405 -2.640 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.253 -9.165 -1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.220 -8.035 -4.984 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.865 -8.815 -4.040 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.168 -8.325 -6.080 1.00 0.00 H new ATOM 196 N VAL A 16 3.740 -6.119 -1.127 1.00 0.00 N ATOM 197 CA VAL A 16 4.900 -5.456 -1.716 1.00 0.00 C ATOM 198 C VAL A 16 5.807 -4.895 -0.620 1.00 0.00 C ATOM 199 O VAL A 16 5.352 -4.185 0.280 1.00 0.00 O ATOM 200 CB VAL A 16 4.506 -4.329 -2.703 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.741 -3.619 -3.240 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.689 -4.886 -3.857 1.00 0.00 C ATOM 0 H VAL A 16 2.840 -5.719 -1.393 1.00 0.00 H new ATOM 0 HA VAL A 16 5.438 -6.213 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 16 3.899 -3.607 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.437 -2.832 -3.931 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.297 -3.180 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.374 -4.336 -3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.423 -4.078 -4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.276 -5.632 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.781 -5.348 -3.470 1.00 0.00 H new ATOM 212 N PRO A 17 7.100 -5.255 -0.676 1.00 0.00 N ATOM 213 CA PRO A 17 8.109 -4.844 0.308 1.00 0.00 C ATOM 214 C PRO A 17 8.043 -3.372 0.721 1.00 0.00 C ATOM 215 O PRO A 17 8.138 -2.469 -0.113 1.00 0.00 O ATOM 216 CB PRO A 17 9.422 -5.119 -0.420 1.00 0.00 C ATOM 217 CG PRO A 17 9.126 -6.258 -1.332 1.00 0.00 C ATOM 218 CD PRO A 17 7.669 -6.149 -1.703 1.00 0.00 C ATOM 0 HA PRO A 17 7.970 -5.381 1.246 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.755 -4.243 -0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.217 -5.372 0.282 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.756 -6.216 -2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.330 -7.210 -0.841 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.543 -5.737 -2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.182 -7.124 -1.696 1.00 0.00 H new ATOM 226 N ASP A 18 7.914 -3.167 2.033 1.00 0.00 N ATOM 227 CA ASP A 18 7.868 -1.838 2.661 1.00 0.00 C ATOM 228 C ASP A 18 6.698 -0.972 2.171 1.00 0.00 C ATOM 229 O ASP A 18 6.675 0.241 2.389 1.00 0.00 O ATOM 230 CB ASP A 18 9.191 -1.094 2.437 1.00 0.00 C ATOM 231 CG ASP A 18 9.367 0.072 3.392 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.662 0.117 4.421 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.193 0.966 3.107 1.00 0.00 O ATOM 0 H ASP A 18 7.837 -3.931 2.704 1.00 0.00 H new ATOM 0 HA ASP A 18 7.711 -2.011 3.726 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.021 -1.789 2.560 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.230 -0.729 1.411 1.00 0.00 H new ATOM 238 N CYS A 19 5.713 -1.569 1.531 1.00 0.00 N ATOM 239 CA CYS A 19 4.580 -0.793 1.061 1.00 0.00 C ATOM 240 C CYS A 19 3.499 -0.711 2.124 1.00 0.00 C ATOM 241 O CYS A 19 3.028 -1.721 2.643 1.00 0.00 O ATOM 242 CB CYS A 19 4.032 -1.350 -0.246 1.00 0.00 C ATOM 243 SG CYS A 19 4.976 -0.795 -1.700 1.00 0.00 S ATOM 0 H CYS A 19 5.671 -2.567 1.327 1.00 0.00 H new ATOM 0 HA CYS A 19 4.929 0.220 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.044 -2.439 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.991 -1.047 -0.357 1.00 0.00 H new ATOM 248 N SER A 20 3.127 0.514 2.453 1.00 0.00 N ATOM 249 CA SER A 20 2.118 0.768 3.461 1.00 0.00 C ATOM 250 C SER A 20 0.733 0.819 2.832 1.00 0.00 C ATOM 251 O SER A 20 0.561 1.338 1.729 1.00 0.00 O ATOM 252 CB SER A 20 2.435 2.088 4.163 1.00 0.00 C ATOM 253 OG SER A 20 3.796 2.126 4.564 1.00 0.00 O ATOM 0 H SER A 20 3.516 1.357 2.029 1.00 0.00 H new ATOM 0 HA SER A 20 2.125 -0.042 4.190 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.224 2.922 3.494 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.790 2.207 5.034 1.00 0.00 H new ATOM 0 HG SER A 20 3.982 2.979 5.010 1.00 0.00 H new ATOM 259 N CYS A 21 -0.250 0.275 3.529 1.00 0.00 N ATOM 260 CA CYS A 21 -1.609 0.264 3.023 1.00 0.00 C ATOM 261 C CYS A 21 -2.234 1.646 3.115 1.00 0.00 C ATOM 262 O CYS A 21 -2.471 2.166 4.204 1.00 0.00 O ATOM 263 CB CYS A 21 -2.468 -0.746 3.786 1.00 0.00 C ATOM 264 SG CYS A 21 -4.211 -0.795 3.247 1.00 0.00 S ATOM 0 H CYS A 21 -0.132 -0.163 4.443 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.568 -0.032 1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.034 -1.739 3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.434 -0.507 4.849 1.00 0.00 H new ATOM 269 N SER A 22 -2.518 2.221 1.964 1.00 0.00 N ATOM 270 CA SER A 22 -3.146 3.521 1.879 1.00 0.00 C ATOM 271 C SER A 22 -4.508 3.323 1.235 1.00 0.00 C ATOM 272 O SER A 22 -4.852 3.992 0.259 1.00 0.00 O ATOM 273 CB SER A 22 -2.261 4.452 1.056 1.00 0.00 C ATOM 274 OG SER A 22 -0.994 4.611 1.673 1.00 0.00 O ATOM 0 H SER A 22 -2.318 1.797 1.058 1.00 0.00 H new ATOM 0 HA SER A 22 -3.274 3.976 2.861 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.134 4.048 0.052 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.745 5.423 0.950 1.00 0.00 H new ATOM 0 HG SER A 22 -0.779 5.565 1.737 1.00 0.00 H new ATOM 280 N TRP A 23 -5.215 2.328 1.785 1.00 0.00 N ATOM 281 CA TRP A 23 -6.532 1.865 1.334 1.00 0.00 C ATOM 282 C TRP A 23 -7.290 2.866 0.463 1.00 0.00 C ATOM 283 O TRP A 23 -7.434 4.040 0.811 1.00 0.00 O ATOM 284 CB TRP A 23 -7.398 1.490 2.542 1.00 0.00 C ATOM 285 CG TRP A 23 -8.616 0.708 2.160 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.747 -0.650 2.141 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.861 1.238 1.692 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.004 -0.997 1.706 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.705 0.147 1.420 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.342 2.533 1.482 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.003 0.317 0.945 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.624 2.699 1.009 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.442 1.599 0.745 1.00 0.00 C ATOM 0 H TRP A 23 -4.871 1.803 2.589 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.337 0.996 0.705 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.802 0.906 3.244 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.703 2.399 3.061 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.976 -1.350 2.426 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.358 -1.949 1.611 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.718 3.390 1.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.640 -0.531 0.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.003 3.696 0.839 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.443 1.762 0.375 1.00 0.00 H new ATOM 304 N PRO A 24 -7.790 2.398 -0.693 1.00 0.00 N ATOM 305 CA PRO A 24 -7.638 1.000 -1.129 1.00 0.00 C ATOM 306 C PRO A 24 -6.309 0.674 -1.821 1.00 0.00 C ATOM 307 O PRO A 24 -6.067 -0.478 -2.170 1.00 0.00 O ATOM 308 CB PRO A 24 -8.772 0.850 -2.133 1.00 0.00 C ATOM 309 CG PRO A 24 -8.900 2.201 -2.750 1.00 0.00 C ATOM 310 CD PRO A 24 -8.565 3.192 -1.665 1.00 0.00 C ATOM 0 HA PRO A 24 -7.657 0.328 -0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.543 0.091 -2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.698 0.547 -1.645 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.223 2.308 -3.597 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.910 2.363 -3.127 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.984 4.029 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.464 3.611 -1.214 1.00 0.00 H new ATOM 318 N ILE A 25 -5.469 1.669 -2.059 1.00 0.00 N ATOM 319 CA ILE A 25 -4.204 1.433 -2.751 1.00 0.00 C ATOM 320 C ILE A 25 -3.010 1.475 -1.797 1.00 0.00 C ATOM 321 O ILE A 25 -3.013 2.195 -0.817 1.00 0.00 O ATOM 322 CB ILE A 25 -3.989 2.462 -3.880 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.210 2.502 -4.802 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.734 2.138 -4.679 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.050 3.447 -5.970 1.00 0.00 C ATOM 0 H ILE A 25 -5.634 2.639 -1.788 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.268 0.432 -3.179 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.859 3.444 -3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.403 1.498 -5.180 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.084 2.798 -4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.604 2.878 -5.469 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.867 2.157 -4.018 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.831 1.147 -5.122 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.952 3.425 -6.582 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.887 4.459 -5.600 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.195 3.139 -6.573 1.00 0.00 H new ATOM 337 N CYS A 26 -1.978 0.712 -2.093 1.00 0.00 N ATOM 338 CA CYS A 26 -0.788 0.707 -1.254 1.00 0.00 C ATOM 339 C CYS A 26 0.182 1.795 -1.703 1.00 0.00 C ATOM 340 O CYS A 26 0.451 1.939 -2.900 1.00 0.00 O ATOM 341 CB CYS A 26 -0.104 -0.657 -1.288 1.00 0.00 C ATOM 342 SG CYS A 26 -1.171 -2.028 -0.751 1.00 0.00 S ATOM 0 H CYS A 26 -1.934 0.090 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.095 0.910 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.242 -0.854 -2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.780 -0.626 -0.651 1.00 0.00 H new ATOM 347 N MET A 27 0.704 2.562 -0.750 1.00 0.00 N ATOM 348 CA MET A 27 1.637 3.636 -1.062 1.00 0.00 C ATOM 349 C MET A 27 2.849 3.597 -0.142 1.00 0.00 C ATOM 350 O MET A 27 2.735 3.330 1.055 1.00 0.00 O ATOM 351 CB MET A 27 0.969 5.014 -0.944 1.00 0.00 C ATOM 352 CG MET A 27 -0.307 5.160 -1.753 1.00 0.00 C ATOM 353 SD MET A 27 -0.800 6.880 -1.996 1.00 0.00 S ATOM 354 CE MET A 27 -0.979 7.441 -0.304 1.00 0.00 C ATOM 0 H MET A 27 0.496 2.459 0.243 1.00 0.00 H new ATOM 0 HA MET A 27 1.958 3.482 -2.092 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.745 5.208 0.105 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.678 5.777 -1.264 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.170 4.687 -2.725 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.112 4.625 -1.249 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.981 8.531 -0.280 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.918 7.068 0.106 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.148 7.066 0.293 1.00 0.00 H new ATOM 364 N LYS A 28 4.001 3.898 -0.707 1.00 0.00 N ATOM 365 CA LYS A 28 5.243 3.944 0.042 1.00 0.00 C ATOM 366 C LYS A 28 5.626 5.401 0.257 1.00 0.00 C ATOM 367 O LYS A 28 6.031 6.090 -0.679 1.00 0.00 O ATOM 368 CB LYS A 28 6.352 3.184 -0.707 1.00 0.00 C ATOM 369 CG LYS A 28 7.773 3.467 -0.219 1.00 0.00 C ATOM 370 CD LYS A 28 8.146 2.674 1.032 1.00 0.00 C ATOM 371 CE LYS A 28 7.503 3.236 2.292 1.00 0.00 C ATOM 372 NZ LYS A 28 8.028 2.586 3.522 1.00 0.00 N ATOM 0 H LYS A 28 4.104 4.118 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 28 5.112 3.459 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.161 2.114 -0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.291 3.434 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.478 3.230 -1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.874 4.532 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.841 1.635 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.230 2.675 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.684 4.310 2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.423 3.097 2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.767 3.154 4.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.621 1.633 3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.064 2.516 3.462 1.00 0.00 H new