USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 188 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 Single : A 16 SER OG : rot 26:sc= 0.183 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 145:sc= 1.13 USER MOD Single : A 24 SER OG : rot -60:sc= 0.936 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -120:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.235 -3.512 -1.081 1.00 0.00 N ATOM 26 CA CYS A 2 -8.905 -3.426 -0.504 1.00 0.00 C ATOM 27 C CYS A 2 -7.877 -3.149 -1.587 1.00 0.00 C ATOM 28 O CYS A 2 -8.107 -3.428 -2.764 1.00 0.00 O ATOM 29 CB CYS A 2 -8.550 -4.704 0.264 1.00 0.00 C ATOM 30 SG CYS A 2 -8.595 -6.228 -0.729 1.00 0.00 S ATOM 0 HA CYS A 2 -8.897 -2.599 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.552 -4.592 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.240 -4.812 1.101 1.00 0.00 H new ATOM 35 N LEU A 3 -6.762 -2.575 -1.178 1.00 0.00 N ATOM 36 CA LEU A 3 -5.685 -2.225 -2.090 1.00 0.00 C ATOM 37 C LEU A 3 -4.822 -3.440 -2.415 1.00 0.00 C ATOM 38 O LEU A 3 -4.325 -4.113 -1.516 1.00 0.00 O ATOM 39 CB LEU A 3 -4.838 -1.127 -1.461 1.00 0.00 C ATOM 40 CG LEU A 3 -5.611 0.129 -1.062 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.691 1.129 -0.390 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.283 0.754 -2.276 1.00 0.00 C ATOM 0 H LEU A 3 -6.575 -2.337 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.116 -1.868 -3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.345 -1.530 -0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.053 -0.846 -2.163 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.386 -0.158 -0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.259 2.017 -0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.258 0.681 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.893 1.409 -1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.828 1.647 -1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.526 1.025 -3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.977 0.038 -2.716 1.00 0.00 H new ATOM 54 N ALA A 4 -4.651 -3.717 -3.699 1.00 0.00 N ATOM 55 CA ALA A 4 -3.857 -4.859 -4.140 1.00 0.00 C ATOM 56 C ALA A 4 -2.356 -4.567 -4.079 1.00 0.00 C ATOM 57 O ALA A 4 -1.920 -3.602 -3.442 1.00 0.00 O ATOM 58 CB ALA A 4 -4.266 -5.252 -5.552 1.00 0.00 C ATOM 0 H ALA A 4 -5.052 -3.166 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.052 -5.689 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.671 -6.105 -5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.322 -5.520 -5.563 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.097 -4.413 -6.227 1.00 0.00 H new ATOM 64 N GLU A 5 -1.572 -5.409 -4.739 1.00 0.00 N ATOM 65 CA GLU A 5 -0.130 -5.256 -4.766 1.00 0.00 C ATOM 66 C GLU A 5 0.278 -4.022 -5.554 1.00 0.00 C ATOM 67 O GLU A 5 -0.179 -3.799 -6.675 1.00 0.00 O ATOM 68 CB GLU A 5 0.571 -6.502 -5.332 1.00 0.00 C ATOM 69 CG GLU A 5 -0.114 -7.148 -6.533 1.00 0.00 C ATOM 70 CD GLU A 5 -1.189 -8.141 -6.131 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.284 -7.704 -5.726 1.00 0.00 O ATOM 72 OE2 GLU A 5 -0.924 -9.358 -6.179 1.00 0.00 O ATOM 0 H GLU A 5 -1.918 -6.211 -5.266 1.00 0.00 H new ATOM 0 HA GLU A 5 0.192 -5.132 -3.732 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.587 -6.229 -5.618 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.652 -7.245 -4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.558 -6.370 -7.154 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.634 -7.655 -7.143 1.00 0.00 H new ATOM 79 N ALA A 6 1.130 -3.224 -4.926 1.00 0.00 N ATOM 80 CA ALA A 6 1.636 -1.981 -5.496 1.00 0.00 C ATOM 81 C ALA A 6 0.514 -0.974 -5.683 1.00 0.00 C ATOM 82 O ALA A 6 0.464 -0.263 -6.683 1.00 0.00 O ATOM 83 CB ALA A 6 2.370 -2.236 -6.809 1.00 0.00 C ATOM 0 H ALA A 6 1.495 -3.423 -3.994 1.00 0.00 H new ATOM 0 HA ALA A 6 2.353 -1.558 -4.793 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.736 -1.291 -7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.212 -2.905 -6.631 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.687 -2.694 -7.525 1.00 0.00 H new ATOM 89 N ALA A 7 -0.382 -0.913 -4.707 1.00 0.00 N ATOM 90 CA ALA A 7 -1.500 0.021 -4.777 1.00 0.00 C ATOM 91 C ALA A 7 -1.334 1.131 -3.753 1.00 0.00 C ATOM 92 O ALA A 7 -1.171 0.861 -2.565 1.00 0.00 O ATOM 93 CB ALA A 7 -2.819 -0.705 -4.567 1.00 0.00 C ATOM 0 H ALA A 7 -0.359 -1.491 -3.867 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.509 0.469 -5.771 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.640 0.009 -4.623 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.944 -1.463 -5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.820 -1.183 -3.587 1.00 0.00 H new ATOM 99 N ASP A 8 -1.359 2.372 -4.217 1.00 0.00 N ATOM 100 CA ASP A 8 -1.193 3.527 -3.341 1.00 0.00 C ATOM 101 C ASP A 8 -2.310 3.610 -2.306 1.00 0.00 C ATOM 102 O ASP A 8 -3.497 3.524 -2.632 1.00 0.00 O ATOM 103 CB ASP A 8 -1.127 4.817 -4.160 1.00 0.00 C ATOM 104 CG ASP A 8 0.093 4.860 -5.061 1.00 0.00 C ATOM 105 OD1 ASP A 8 1.226 4.805 -4.534 1.00 0.00 O ATOM 106 OD2 ASP A 8 -0.083 4.933 -6.294 1.00 0.00 O ATOM 0 H ASP A 8 -1.493 2.607 -5.200 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.252 3.402 -2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.028 4.907 -4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.109 5.673 -3.486 1.00 0.00 H new ATOM 111 N CYS A 9 -1.909 3.770 -1.055 1.00 0.00 N ATOM 112 CA CYS A 9 -2.831 3.861 0.063 1.00 0.00 C ATOM 113 C CYS A 9 -3.399 5.269 0.182 1.00 0.00 C ATOM 114 O CYS A 9 -2.772 6.244 -0.238 1.00 0.00 O ATOM 115 CB CYS A 9 -2.114 3.478 1.361 1.00 0.00 C ATOM 116 SG CYS A 9 -0.866 2.161 1.152 1.00 0.00 S ATOM 0 H CYS A 9 -0.928 3.841 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.656 3.170 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.629 4.363 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.854 3.152 2.092 1.00 0.00 H new ATOM 200 N SER A 16 -8.244 -0.322 2.759 1.00 0.00 N ATOM 201 CA SER A 16 -7.087 -0.914 3.403 1.00 0.00 C ATOM 202 C SER A 16 -6.423 -1.903 2.454 1.00 0.00 C ATOM 203 O SER A 16 -7.072 -2.420 1.551 1.00 0.00 O ATOM 204 CB SER A 16 -7.511 -1.615 4.689 1.00 0.00 C ATOM 205 OG SER A 16 -8.235 -0.731 5.527 1.00 0.00 O ATOM 0 HA SER A 16 -6.372 -0.130 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.126 -2.483 4.450 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.630 -1.983 5.215 1.00 0.00 H new ATOM 0 HG SER A 16 -8.658 -0.036 4.981 1.00 0.00 H new ATOM 211 N CYS A 17 -5.141 -2.160 2.648 1.00 0.00 N ATOM 212 CA CYS A 17 -4.417 -3.093 1.793 1.00 0.00 C ATOM 213 C CYS A 17 -4.956 -4.513 1.962 1.00 0.00 C ATOM 214 O CYS A 17 -5.237 -4.944 3.081 1.00 0.00 O ATOM 215 CB CYS A 17 -2.927 -3.088 2.141 1.00 0.00 C ATOM 216 SG CYS A 17 -2.176 -1.432 2.242 1.00 0.00 S ATOM 0 H CYS A 17 -4.579 -1.738 3.387 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.556 -2.773 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.789 -3.594 3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.391 -3.670 1.392 1.00 0.00 H new ATOM 221 N CYS A 18 -5.073 -5.242 0.857 1.00 0.00 N ATOM 222 CA CYS A 18 -5.536 -6.622 0.896 1.00 0.00 C ATOM 223 C CYS A 18 -4.514 -7.450 1.642 1.00 0.00 C ATOM 224 O CYS A 18 -3.325 -7.174 1.575 1.00 0.00 O ATOM 225 CB CYS A 18 -5.707 -7.202 -0.517 1.00 0.00 C ATOM 226 SG CYS A 18 -6.779 -6.238 -1.634 1.00 0.00 S ATOM 0 H CYS A 18 -4.853 -4.898 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.506 -6.647 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.722 -7.293 -0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.113 -8.210 -0.431 1.00 0.00 H new ATOM 231 N LYS A 19 -4.967 -8.453 2.353 1.00 0.00 N ATOM 232 CA LYS A 19 -4.063 -9.303 3.097 1.00 0.00 C ATOM 233 C LYS A 19 -3.407 -10.322 2.168 1.00 0.00 C ATOM 234 O LYS A 19 -4.059 -10.849 1.268 1.00 0.00 O ATOM 235 CB LYS A 19 -4.812 -10.005 4.224 1.00 0.00 C ATOM 236 CG LYS A 19 -6.062 -10.743 3.768 1.00 0.00 C ATOM 237 CD LYS A 19 -6.730 -11.481 4.916 1.00 0.00 C ATOM 238 CE LYS A 19 -5.861 -12.618 5.434 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.525 -13.369 6.535 1.00 0.00 N ATOM 0 H LYS A 19 -5.953 -8.702 2.434 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.279 -8.686 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.140 -10.714 4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.092 -9.267 4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.766 -10.033 3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.800 -11.452 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.937 -10.782 5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.690 -11.878 4.585 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.632 -13.301 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.912 -12.216 5.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.900 -14.134 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.721 -12.723 7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.418 -13.774 6.189 1.00 0.00 H new ATOM 253 N PRO A 20 -2.109 -10.605 2.359 1.00 0.00 N ATOM 254 CA PRO A 20 -1.285 -10.019 3.405 1.00 0.00 C ATOM 255 C PRO A 20 -0.356 -8.905 2.902 1.00 0.00 C ATOM 256 O PRO A 20 0.809 -8.838 3.299 1.00 0.00 O ATOM 257 CB PRO A 20 -0.464 -11.232 3.836 1.00 0.00 C ATOM 258 CG PRO A 20 -0.300 -12.055 2.584 1.00 0.00 C ATOM 259 CD PRO A 20 -1.320 -11.557 1.578 1.00 0.00 C ATOM 0 HA PRO A 20 -1.874 -9.537 4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.503 -10.931 4.240 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.974 -11.797 4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.711 -11.954 2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.455 -13.113 2.797 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.844 -11.080 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.935 -12.369 1.190 1.00 0.00 H new ATOM 267 N TYR A 21 -0.864 -8.032 2.042 1.00 0.00 N ATOM 268 CA TYR A 21 -0.065 -6.928 1.517 1.00 0.00 C ATOM 269 C TYR A 21 -0.007 -5.810 2.550 1.00 0.00 C ATOM 270 O TYR A 21 -0.971 -5.576 3.279 1.00 0.00 O ATOM 271 CB TYR A 21 -0.624 -6.399 0.185 1.00 0.00 C ATOM 272 CG TYR A 21 -0.889 -7.478 -0.854 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.978 -8.336 -0.750 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.038 -7.640 -1.935 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.208 -9.320 -1.694 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.261 -8.620 -2.882 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.346 -9.456 -2.758 1.00 0.00 C ATOM 278 OH TYR A 21 -1.565 -10.434 -3.700 1.00 0.00 O ATOM 0 H TYR A 21 -1.822 -8.065 1.693 1.00 0.00 H new ATOM 0 HA TYR A 21 0.941 -7.299 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.553 -5.864 0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.079 -5.676 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.657 -8.232 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.816 -6.987 -2.039 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.059 -9.978 -1.597 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.415 -8.730 -3.717 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.293 -10.105 -4.582 1.00 0.00 H new ATOM 288 N LEU A 22 1.133 -5.146 2.636 1.00 0.00 N ATOM 289 CA LEU A 22 1.317 -4.084 3.617 1.00 0.00 C ATOM 290 C LEU A 22 1.648 -2.747 2.958 1.00 0.00 C ATOM 291 O LEU A 22 2.429 -2.686 2.008 1.00 0.00 O ATOM 292 CB LEU A 22 2.429 -4.483 4.590 1.00 0.00 C ATOM 293 CG LEU A 22 2.777 -3.446 5.661 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.605 -3.234 6.608 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.017 -3.873 6.432 1.00 0.00 C ATOM 0 H LEU A 22 1.944 -5.321 2.042 1.00 0.00 H new ATOM 0 HA LEU A 22 0.378 -3.953 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.137 -5.408 5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.329 -4.701 4.015 1.00 0.00 H new ATOM 0 HG LEU A 22 2.988 -2.499 5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.875 -2.493 7.361 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.741 -2.881 6.045 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.358 -4.176 7.098 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.250 -3.125 7.189 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.833 -4.833 6.915 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.858 -3.968 5.745 1.00 0.00 H new ATOM 307 N CYS A 23 1.059 -1.678 3.484 1.00 0.00 N ATOM 308 CA CYS A 23 1.296 -0.332 2.974 1.00 0.00 C ATOM 309 C CYS A 23 2.701 0.121 3.349 1.00 0.00 C ATOM 310 O CYS A 23 3.074 0.105 4.521 1.00 0.00 O ATOM 311 CB CYS A 23 0.255 0.644 3.535 1.00 0.00 C ATOM 312 SG CYS A 23 0.319 2.309 2.794 1.00 0.00 S ATOM 0 H CYS A 23 0.409 -1.719 4.269 1.00 0.00 H new ATOM 0 HA CYS A 23 1.204 -0.345 1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.740 0.227 3.379 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.398 0.732 4.612 1.00 0.00 H new ATOM 317 N SER A 24 3.484 0.508 2.354 1.00 0.00 N ATOM 318 CA SER A 24 4.846 0.947 2.598 1.00 0.00 C ATOM 319 C SER A 24 4.960 2.467 2.524 1.00 0.00 C ATOM 320 O SER A 24 4.527 3.090 1.552 1.00 0.00 O ATOM 321 CB SER A 24 5.807 0.285 1.602 1.00 0.00 C ATOM 322 OG SER A 24 5.428 0.541 0.259 1.00 0.00 O ATOM 0 H SER A 24 3.200 0.527 1.375 1.00 0.00 H new ATOM 0 HA SER A 24 5.122 0.641 3.607 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.818 0.654 1.772 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.827 -0.791 1.776 1.00 0.00 H new ATOM 0 HG SER A 24 4.527 0.190 0.101 1.00 0.00 H new ATOM 328 N CYS A 25 5.556 3.046 3.554 1.00 0.00 N ATOM 329 CA CYS A 25 5.762 4.484 3.634 1.00 0.00 C ATOM 330 C CYS A 25 7.255 4.778 3.631 1.00 0.00 C ATOM 331 O CYS A 25 7.810 5.238 4.629 1.00 0.00 O ATOM 332 CB CYS A 25 5.115 5.063 4.897 1.00 0.00 C ATOM 333 SG CYS A 25 3.294 5.072 4.876 1.00 0.00 S ATOM 0 H CYS A 25 5.911 2.531 4.360 1.00 0.00 H new ATOM 0 HA CYS A 25 5.292 4.954 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.453 4.488 5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.469 6.084 5.036 1.00 0.00 H new ATOM 338 N ILE A 26 7.902 4.475 2.513 1.00 0.00 N ATOM 339 CA ILE A 26 9.348 4.668 2.359 1.00 0.00 C ATOM 340 C ILE A 26 9.747 6.142 2.248 1.00 0.00 C ATOM 341 O ILE A 26 10.596 6.499 1.436 1.00 0.00 O ATOM 342 CB ILE A 26 9.906 3.909 1.130 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.175 4.304 -0.170 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.831 2.409 1.365 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.824 3.640 -0.373 1.00 0.00 C ATOM 0 H ILE A 26 7.446 4.089 1.686 1.00 0.00 H new ATOM 0 HA ILE A 26 9.785 4.260 3.270 1.00 0.00 H new ATOM 0 HB ILE A 26 10.951 4.193 1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.037 5.385 -0.177 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.815 4.059 -1.018 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.226 1.884 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.420 2.149 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.793 2.117 1.525 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.389 3.980 -1.313 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.951 2.558 -0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.161 3.905 0.451 1.00 0.00 H new ATOM 357 N PHE A 27 9.146 6.978 3.087 1.00 0.00 N ATOM 358 CA PHE A 27 9.434 8.413 3.125 1.00 0.00 C ATOM 359 C PHE A 27 9.094 9.102 1.804 1.00 0.00 C ATOM 360 O PHE A 27 9.595 10.189 1.514 1.00 0.00 O ATOM 361 CB PHE A 27 10.903 8.660 3.491 1.00 0.00 C ATOM 362 CG PHE A 27 11.208 8.495 4.956 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.847 7.341 5.636 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.856 9.501 5.654 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.127 7.195 6.981 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.139 9.360 7.000 1.00 0.00 C ATOM 367 CZ PHE A 27 11.774 8.205 7.664 1.00 0.00 C ATOM 0 H PHE A 27 8.442 6.682 3.764 1.00 0.00 H new ATOM 0 HA PHE A 27 8.798 8.848 3.895 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.529 7.973 2.921 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.178 9.670 3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.341 6.547 5.107 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.144 10.407 5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.840 6.291 7.498 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.645 10.152 7.532 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.994 8.092 8.715 1.00 0.00 H new ATOM 377 N PHE A 28 8.223 8.483 1.023 1.00 0.00 N ATOM 378 CA PHE A 28 7.799 9.051 -0.247 1.00 0.00 C ATOM 379 C PHE A 28 6.286 9.102 -0.307 1.00 0.00 C ATOM 380 O PHE A 28 5.605 8.149 0.069 1.00 0.00 O ATOM 381 CB PHE A 28 8.322 8.244 -1.440 1.00 0.00 C ATOM 382 CG PHE A 28 9.749 8.539 -1.825 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.785 8.377 -0.920 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.051 8.974 -3.107 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.091 8.644 -1.282 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.356 9.243 -3.475 1.00 0.00 C ATOM 387 CZ PHE A 28 12.377 9.078 -2.562 1.00 0.00 C ATOM 0 H PHE A 28 7.795 7.585 1.247 1.00 0.00 H new ATOM 0 HA PHE A 28 8.215 10.056 -0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.235 7.182 -1.209 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.681 8.437 -2.300 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.569 8.037 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.256 9.104 -3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.888 8.514 -0.565 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.576 9.582 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.397 9.288 -2.847 1.00 0.00 H new ATOM 397 N TYR A 29 5.775 10.220 -0.778 1.00 0.00 N ATOM 398 CA TYR A 29 4.342 10.413 -0.906 1.00 0.00 C ATOM 399 C TYR A 29 3.876 9.977 -2.293 1.00 0.00 C ATOM 400 O TYR A 29 4.434 10.419 -3.298 1.00 0.00 O ATOM 401 CB TYR A 29 3.981 11.884 -0.665 1.00 0.00 C ATOM 402 CG TYR A 29 2.492 12.151 -0.610 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.691 11.543 0.349 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.887 13.014 -1.516 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.331 11.784 0.402 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.528 13.262 -1.468 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.245 12.644 -0.507 1.00 0.00 C ATOM 408 OH TYR A 29 -1.599 12.886 -0.457 1.00 0.00 O ATOM 0 H TYR A 29 6.335 11.017 -1.082 1.00 0.00 H new ATOM 0 HA TYR A 29 3.838 9.802 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.433 12.210 0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.419 12.490 -1.458 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.139 10.870 1.065 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.489 13.499 -2.270 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.277 11.300 1.152 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.074 13.936 -2.179 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.845 13.516 -1.166 1.00 0.00 H new ATOM 418 N PRO A 30 2.852 9.117 -2.376 1.00 0.00 N ATOM 419 CA PRO A 30 2.158 8.563 -1.227 1.00 0.00 C ATOM 420 C PRO A 30 2.660 7.169 -0.850 1.00 0.00 C ATOM 421 O PRO A 30 3.515 6.596 -1.527 1.00 0.00 O ATOM 422 CB PRO A 30 0.724 8.486 -1.747 1.00 0.00 C ATOM 423 CG PRO A 30 0.854 8.241 -3.224 1.00 0.00 C ATOM 424 CD PRO A 30 2.273 8.597 -3.620 1.00 0.00 C ATOM 0 HA PRO A 30 2.294 9.156 -0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.172 7.682 -1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.182 9.411 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.640 7.199 -3.460 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.137 8.847 -3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.819 7.727 -3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.293 9.342 -4.415 1.00 0.00 H new ATOM 432 N CYS A 31 2.097 6.616 0.211 1.00 0.00 N ATOM 433 CA CYS A 31 2.452 5.278 0.648 1.00 0.00 C ATOM 434 C CYS A 31 1.716 4.285 -0.235 1.00 0.00 C ATOM 435 O CYS A 31 0.634 4.593 -0.720 1.00 0.00 O ATOM 436 CB CYS A 31 2.068 5.065 2.111 1.00 0.00 C ATOM 437 SG CYS A 31 2.835 6.236 3.276 1.00 0.00 S ATOM 0 H CYS A 31 1.391 7.075 0.786 1.00 0.00 H new ATOM 0 HA CYS A 31 3.530 5.137 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.984 5.139 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.344 4.051 2.401 1.00 0.00 H new ATOM 442 N SER A 32 2.290 3.118 -0.470 1.00 0.00 N ATOM 443 CA SER A 32 1.641 2.137 -1.330 1.00 0.00 C ATOM 444 C SER A 32 1.789 0.716 -0.795 1.00 0.00 C ATOM 445 O SER A 32 2.861 0.325 -0.328 1.00 0.00 O ATOM 446 CB SER A 32 2.216 2.242 -2.742 1.00 0.00 C ATOM 447 OG SER A 32 3.587 2.613 -2.703 1.00 0.00 O ATOM 0 H SER A 32 3.189 2.827 -0.086 1.00 0.00 H new ATOM 0 HA SER A 32 0.574 2.357 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.108 1.287 -3.255 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.652 2.978 -3.315 1.00 0.00 H new ATOM 0 HG SER A 32 3.711 3.458 -3.184 1.00 0.00 H new ATOM 453 N CYS A 33 0.709 -0.054 -0.870 1.00 0.00 N ATOM 454 CA CYS A 33 0.708 -1.431 -0.407 1.00 0.00 C ATOM 455 C CYS A 33 1.561 -2.276 -1.324 1.00 0.00 C ATOM 456 O CYS A 33 1.411 -2.219 -2.547 1.00 0.00 O ATOM 457 CB CYS A 33 -0.710 -2.007 -0.365 1.00 0.00 C ATOM 458 SG CYS A 33 -1.966 -0.871 0.305 1.00 0.00 S ATOM 0 H CYS A 33 -0.184 0.259 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 33 1.114 -1.445 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.001 -2.296 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.702 -2.916 0.237 1.00 0.00 H new ATOM 463 N ARG A 34 2.448 -3.052 -0.728 1.00 0.00 N ATOM 464 CA ARG A 34 3.338 -3.928 -1.462 1.00 0.00 C ATOM 465 C ARG A 34 3.055 -5.369 -1.074 1.00 0.00 C ATOM 466 O ARG A 34 2.570 -5.634 0.030 1.00 0.00 O ATOM 467 CB ARG A 34 4.800 -3.585 -1.168 1.00 0.00 C ATOM 468 CG ARG A 34 5.171 -2.156 -1.521 1.00 0.00 C ATOM 469 CD ARG A 34 5.083 -1.916 -3.017 1.00 0.00 C ATOM 470 NE ARG A 34 4.931 -0.495 -3.338 1.00 0.00 N ATOM 471 CZ ARG A 34 4.929 -0.002 -4.578 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.171 -0.797 -5.616 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.694 1.288 -4.778 1.00 0.00 N ATOM 0 H ARG A 34 2.570 -3.091 0.284 1.00 0.00 H new ATOM 0 HA ARG A 34 3.165 -3.794 -2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.998 -3.752 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.444 -4.267 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.506 -1.466 -1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.183 -1.945 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.981 -2.302 -3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.238 -2.472 -3.424 1.00 0.00 H new ATOM 0 HE ARG A 34 4.820 0.160 -2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.359 -1.788 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.168 -0.416 -6.562 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.515 1.903 -3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.692 1.665 -5.726 1.00 0.00 H new ATOM 487 N PRO A 35 3.345 -6.316 -1.974 1.00 0.00 N ATOM 488 CA PRO A 35 3.122 -7.734 -1.714 1.00 0.00 C ATOM 489 C PRO A 35 3.977 -8.232 -0.557 1.00 0.00 C ATOM 490 O PRO A 35 5.025 -7.660 -0.259 1.00 0.00 O ATOM 491 CB PRO A 35 3.503 -8.425 -3.026 1.00 0.00 C ATOM 492 CG PRO A 35 4.330 -7.438 -3.779 1.00 0.00 C ATOM 493 CD PRO A 35 3.920 -6.073 -3.304 1.00 0.00 C ATOM 0 HA PRO A 35 2.093 -7.941 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.063 -9.341 -2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.615 -8.705 -3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.392 -7.607 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.169 -7.538 -4.852 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.773 -5.396 -3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.192 -5.619 -3.976 1.00 0.00 H new