USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 5.245 -13.920 -1.025 1.00 0.00 N ATOM 27 CA PRO A 3 5.920 -13.554 0.249 1.00 0.00 C ATOM 28 C PRO A 3 7.442 -13.625 0.146 1.00 0.00 C ATOM 29 O PRO A 3 8.143 -12.686 0.521 1.00 0.00 O ATOM 30 CB PRO A 3 5.393 -14.596 1.239 1.00 0.00 C ATOM 31 CG PRO A 3 4.110 -15.081 0.675 1.00 0.00 C ATOM 32 CD PRO A 3 4.269 -14.999 -0.829 1.00 0.00 C ATOM 0 HA PRO A 3 5.710 -12.525 0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.102 -15.415 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.245 -14.157 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.904 -16.103 0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.276 -14.468 1.015 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.627 -15.941 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.322 -14.774 -1.319 1.00 0.00 H new ATOM 40 N VAL A 4 7.944 -14.742 -0.370 1.00 0.00 N ATOM 41 CA VAL A 4 9.383 -14.923 -0.519 1.00 0.00 C ATOM 42 C VAL A 4 9.952 -13.910 -1.507 1.00 0.00 C ATOM 43 O VAL A 4 11.046 -13.381 -1.310 1.00 0.00 O ATOM 44 CB VAL A 4 9.687 -16.343 -1.001 1.00 0.00 C ATOM 45 CG1 VAL A 4 9.391 -17.340 0.122 1.00 0.00 C ATOM 46 CG2 VAL A 4 8.812 -16.671 -2.209 1.00 0.00 C ATOM 0 H VAL A 4 7.381 -15.530 -0.690 1.00 0.00 H new ATOM 0 HA VAL A 4 9.852 -14.765 0.452 1.00 0.00 H new ATOM 0 HB VAL A 4 10.738 -16.410 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.608 -18.351 -0.223 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.014 -17.110 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.340 -17.270 0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.029 -17.683 -2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.761 -16.601 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.020 -15.964 -3.012 1.00 0.00 H new ATOM 56 N CYS A 5 9.205 -13.648 -2.571 1.00 0.00 N ATOM 57 CA CYS A 5 9.643 -12.694 -3.584 1.00 0.00 C ATOM 58 C CYS A 5 9.676 -11.280 -3.011 1.00 0.00 C ATOM 59 O CYS A 5 10.602 -10.513 -3.277 1.00 0.00 O ATOM 60 CB CYS A 5 8.700 -12.741 -4.787 1.00 0.00 C ATOM 61 SG CYS A 5 9.244 -14.038 -5.928 1.00 0.00 S ATOM 0 H CYS A 5 8.299 -14.079 -2.756 1.00 0.00 H new ATOM 0 HA CYS A 5 10.649 -12.966 -3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.680 -12.937 -4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.691 -11.776 -5.294 1.00 0.00 H new ATOM 0 HG CYS A 5 8.442 -14.081 -6.950 1.00 0.00 H new ATOM 66 N ALA A 6 8.658 -10.941 -2.226 1.00 0.00 N ATOM 67 CA ALA A 6 8.577 -9.614 -1.623 1.00 0.00 C ATOM 68 C ALA A 6 9.732 -9.393 -0.650 1.00 0.00 C ATOM 69 O ALA A 6 10.388 -8.352 -0.677 1.00 0.00 O ATOM 70 CB ALA A 6 7.247 -9.459 -0.883 1.00 0.00 C ATOM 0 H ALA A 6 7.883 -11.561 -1.993 1.00 0.00 H new ATOM 0 HA ALA A 6 8.641 -8.870 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.193 -8.467 -0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.423 -9.586 -1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.176 -10.214 -0.100 1.00 0.00 H new ATOM 76 N VAL A 7 9.973 -10.379 0.208 1.00 0.00 N ATOM 77 CA VAL A 7 11.050 -10.280 1.188 1.00 0.00 C ATOM 78 C VAL A 7 12.406 -10.220 0.490 1.00 0.00 C ATOM 79 O VAL A 7 13.284 -9.451 0.880 1.00 0.00 O ATOM 80 CB VAL A 7 11.010 -11.483 2.135 1.00 0.00 C ATOM 81 CG1 VAL A 7 11.881 -12.612 1.577 1.00 0.00 C ATOM 82 CG2 VAL A 7 11.535 -11.068 3.510 1.00 0.00 C ATOM 0 H VAL A 7 9.442 -11.249 0.245 1.00 0.00 H new ATOM 0 HA VAL A 7 10.910 -9.364 1.762 1.00 0.00 H new ATOM 0 HB VAL A 7 9.982 -11.833 2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.849 -13.465 2.255 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.506 -12.911 0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.909 -12.264 1.480 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.506 -11.924 4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.562 -10.714 3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.911 -10.269 3.912 1.00 0.00 H new ATOM 92 N ALA A 8 12.569 -11.042 -0.542 1.00 0.00 N ATOM 93 CA ALA A 8 13.823 -11.079 -1.287 1.00 0.00 C ATOM 94 C ALA A 8 14.077 -9.741 -1.975 1.00 0.00 C ATOM 95 O ALA A 8 15.213 -9.273 -2.041 1.00 0.00 O ATOM 96 CB ALA A 8 13.778 -12.194 -2.334 1.00 0.00 C ATOM 0 H ALA A 8 11.855 -11.687 -0.880 1.00 0.00 H new ATOM 0 HA ALA A 8 14.634 -11.274 -0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.718 -12.214 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.628 -13.153 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.956 -12.011 -3.026 1.00 0.00 H new ATOM 102 N ALA A 9 13.011 -9.132 -2.485 1.00 0.00 N ATOM 103 CA ALA A 9 13.130 -7.848 -3.165 1.00 0.00 C ATOM 104 C ALA A 9 13.601 -6.769 -2.195 1.00 0.00 C ATOM 105 O ALA A 9 14.396 -5.901 -2.555 1.00 0.00 O ATOM 106 CB ALA A 9 11.780 -7.445 -3.762 1.00 0.00 C ATOM 0 H ALA A 9 12.062 -9.504 -2.441 1.00 0.00 H new ATOM 0 HA ALA A 9 13.865 -7.949 -3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.878 -6.485 -4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.458 -8.201 -4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.040 -7.362 -2.966 1.00 0.00 H new ATOM 123 N ALA A 11 15.457 -7.094 0.618 1.00 0.00 N ATOM 124 CA ALA A 11 16.883 -7.262 0.876 1.00 0.00 C ATOM 125 C ALA A 11 17.691 -6.994 -0.388 1.00 0.00 C ATOM 126 O ALA A 11 18.761 -6.386 -0.335 1.00 0.00 O ATOM 127 CB ALA A 11 17.160 -8.684 1.369 1.00 0.00 C ATOM 0 HA ALA A 11 17.181 -6.547 1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 11 18.227 -8.802 1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.605 -8.865 2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.846 -9.400 0.610 1.00 0.00 H new ATOM 133 N ALA A 12 17.171 -7.446 -1.525 1.00 0.00 N ATOM 134 CA ALA A 12 17.855 -7.248 -2.799 1.00 0.00 C ATOM 135 C ALA A 12 17.952 -5.761 -3.127 1.00 0.00 C ATOM 136 O ALA A 12 18.956 -5.301 -3.670 1.00 0.00 O ATOM 137 CB ALA A 12 17.100 -7.972 -3.915 1.00 0.00 C ATOM 0 H ALA A 12 16.286 -7.948 -1.591 1.00 0.00 H new ATOM 0 HA ALA A 12 18.862 -7.658 -2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 12 17.617 -7.819 -4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.057 -9.038 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.087 -7.575 -3.986 1.00 0.00 H new ATOM 143 N ALA A 13 16.901 -5.015 -2.796 1.00 0.00 N ATOM 144 CA ALA A 13 16.881 -3.581 -3.064 1.00 0.00 C ATOM 145 C ALA A 13 17.919 -2.859 -2.208 1.00 0.00 C ATOM 146 O ALA A 13 18.895 -2.310 -2.725 1.00 0.00 O ATOM 147 CB ALA A 13 15.491 -3.018 -2.763 1.00 0.00 C ATOM 0 H ALA A 13 16.060 -5.376 -2.346 1.00 0.00 H new ATOM 0 HA ALA A 13 17.121 -3.422 -4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 13 15.481 -1.947 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 13 14.753 -3.513 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 13 15.247 -3.192 -1.715 1.00 0.00 H new ATOM 153 N ALA A 14 17.702 -2.865 -0.897 1.00 0.00 N ATOM 154 CA ALA A 14 18.624 -2.207 0.018 1.00 0.00 C ATOM 155 C ALA A 14 19.990 -2.873 -0.030 1.00 0.00 C ATOM 156 O ALA A 14 21.020 -2.201 0.029 1.00 0.00 O ATOM 157 CB ALA A 14 18.079 -2.266 1.447 1.00 0.00 C ATOM 0 H ALA A 14 16.903 -3.314 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 14 18.726 -1.166 -0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.776 -1.771 2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.113 -1.762 1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.959 -3.307 1.748 1.00 0.00 H new ATOM 170 N ALA A 16 22.089 -3.473 -1.869 1.00 0.00 N ATOM 171 CA ALA A 16 23.088 -2.607 -2.479 1.00 0.00 C ATOM 172 C ALA A 16 22.936 -1.175 -1.975 1.00 0.00 C ATOM 173 O ALA A 16 23.919 -0.510 -1.660 1.00 0.00 O ATOM 174 CB ALA A 16 22.944 -2.629 -4.000 1.00 0.00 C ATOM 0 HA ALA A 16 24.075 -2.977 -2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.696 -1.978 -4.446 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.083 -3.647 -4.364 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.950 -2.278 -4.276 1.00 0.00 H new ATOM 180 N ALA A 17 21.697 -0.704 -1.903 1.00 0.00 N ATOM 181 CA ALA A 17 21.438 0.655 -1.438 1.00 0.00 C ATOM 182 C ALA A 17 21.614 0.753 0.075 1.00 0.00 C ATOM 183 O ALA A 17 22.592 1.321 0.561 1.00 0.00 O ATOM 184 CB ALA A 17 20.017 1.071 -1.818 1.00 0.00 C ATOM 0 H ALA A 17 20.864 -1.235 -2.157 1.00 0.00 H new ATOM 0 HA ALA A 17 22.154 1.324 -1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 17 19.829 2.086 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 17 19.904 1.034 -2.902 1.00 0.00 H new ATOM 0 HB3 ALA A 17 19.303 0.390 -1.355 1.00 0.00 H new ATOM 190 N CYS A 18 20.661 0.200 0.812 1.00 0.00 N ATOM 191 CA CYS A 18 20.716 0.231 2.267 1.00 0.00 C ATOM 192 C CYS A 18 21.920 -0.546 2.777 1.00 0.00 C ATOM 193 O CYS A 18 22.676 -0.059 3.614 1.00 0.00 O ATOM 194 CB CYS A 18 19.438 -0.375 2.845 1.00 0.00 C ATOM 195 SG CYS A 18 19.456 -2.171 2.622 1.00 0.00 S ATOM 0 H CYS A 18 19.843 -0.274 0.428 1.00 0.00 H new ATOM 0 HA CYS A 18 20.808 1.269 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.356 -0.132 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.566 0.053 2.351 1.00 0.00 H new ATOM 268 N ILE A 25 28.156 5.242 3.701 1.00 0.00 N ATOM 269 CA ILE A 25 28.082 6.580 4.272 1.00 0.00 C ATOM 270 C ILE A 25 29.278 6.849 5.176 1.00 0.00 C ATOM 271 O ILE A 25 30.140 7.667 4.857 1.00 0.00 O ATOM 272 CB ILE A 25 26.790 6.729 5.075 1.00 0.00 C ATOM 273 CG1 ILE A 25 26.928 7.900 6.049 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.514 5.443 5.857 1.00 0.00 C ATOM 275 CD1 ILE A 25 27.289 9.172 5.279 1.00 0.00 C ATOM 0 HA ILE A 25 28.092 7.303 3.456 1.00 0.00 H new ATOM 0 HB ILE A 25 25.962 6.918 4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.995 8.045 6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 25 27.697 7.681 6.789 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.592 5.555 6.428 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.412 4.609 5.162 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.341 5.247 6.539 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.386 10.004 5.976 1.00 0.00 H new ATOM 0 HD12 ILE A 25 28.234 9.025 4.756 1.00 0.00 H new ATOM 0 HD13 ILE A 25 26.504 9.395 4.556 1.00 0.00 H new ATOM 287 N PHE A 26 29.325 6.152 6.303 1.00 0.00 N ATOM 288 CA PHE A 26 30.423 6.320 7.251 1.00 0.00 C ATOM 289 C PHE A 26 31.755 5.977 6.590 1.00 0.00 C ATOM 290 O PHE A 26 32.736 6.705 6.736 1.00 0.00 O ATOM 291 CB PHE A 26 30.209 5.418 8.469 1.00 0.00 C ATOM 292 CG PHE A 26 31.339 5.618 9.452 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.416 6.799 10.198 1.00 0.00 C ATOM 294 CD2 PHE A 26 32.308 4.621 9.617 1.00 0.00 C ATOM 295 CE1 PHE A 26 32.462 6.985 11.110 1.00 0.00 C ATOM 296 CE2 PHE A 26 33.355 4.807 10.529 1.00 0.00 C ATOM 297 CZ PHE A 26 33.432 5.990 11.274 1.00 0.00 C ATOM 0 H PHE A 26 28.622 5.469 6.584 1.00 0.00 H new ATOM 0 HA PHE A 26 30.444 7.361 7.572 1.00 0.00 H new ATOM 0 HB2 PHE A 26 29.255 5.650 8.943 1.00 0.00 H new ATOM 0 HB3 PHE A 26 30.164 4.374 8.158 1.00 0.00 H new ATOM 0 HD1 PHE A 26 30.668 7.568 10.070 1.00 0.00 H new ATOM 0 HD2 PHE A 26 32.248 3.709 9.042 1.00 0.00 H new ATOM 0 HE1 PHE A 26 32.520 7.896 11.687 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.103 4.038 10.657 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.240 6.135 11.975 1.00 0.00 H new ATOM 307 N THR A 27 31.783 4.861 5.866 1.00 0.00 N ATOM 308 CA THR A 27 33.004 4.433 5.191 1.00 0.00 C ATOM 309 C THR A 27 33.447 5.478 4.172 1.00 0.00 C ATOM 310 O THR A 27 34.614 5.868 4.139 1.00 0.00 O ATOM 311 CB THR A 27 32.764 3.097 4.481 1.00 0.00 C ATOM 312 OG1 THR A 27 32.400 2.113 5.438 1.00 0.00 O ATOM 313 CG2 THR A 27 34.040 2.663 3.758 1.00 0.00 C ATOM 0 H THR A 27 30.983 4.243 5.733 1.00 0.00 H new ATOM 0 HA THR A 27 33.789 4.314 5.938 1.00 0.00 H new ATOM 0 HB THR A 27 31.960 3.211 3.754 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.244 1.258 4.985 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.867 1.712 3.254 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.317 3.419 3.023 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.847 2.548 4.482 1.00 0.00 H new ATOM 321 N GLY A 28 32.509 5.933 3.348 1.00 0.00 N ATOM 322 CA GLY A 28 32.817 6.940 2.339 1.00 0.00 C ATOM 323 C GLY A 28 33.177 8.272 2.994 1.00 0.00 C ATOM 324 O GLY A 28 34.115 8.947 2.572 1.00 0.00 O ATOM 0 H GLY A 28 31.537 5.624 3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.646 6.599 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 28 31.960 7.074 1.679 1.00 0.00 H new ATOM 328 N VAL A 29 32.426 8.640 4.031 1.00 0.00 N ATOM 329 CA VAL A 29 32.679 9.884 4.742 1.00 0.00 C ATOM 330 C VAL A 29 34.029 9.838 5.446 1.00 0.00 C ATOM 331 O VAL A 29 34.797 10.798 5.398 1.00 0.00 O ATOM 332 CB VAL A 29 31.571 10.131 5.766 1.00 0.00 C ATOM 333 CG1 VAL A 29 32.020 11.208 6.750 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.304 10.601 5.046 1.00 0.00 C ATOM 0 H VAL A 29 31.643 8.096 4.393 1.00 0.00 H new ATOM 0 HA VAL A 29 32.693 10.699 4.018 1.00 0.00 H new ATOM 0 HB VAL A 29 31.363 9.206 6.304 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.231 11.385 7.481 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.923 10.878 7.264 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.227 12.131 6.209 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.514 10.777 5.777 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.513 11.526 4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.981 9.836 4.340 1.00 0.00 H new ATOM 355 N VAL A 31 36.439 7.536 4.807 1.00 0.00 N ATOM 356 CA VAL A 31 37.456 7.265 3.805 1.00 0.00 C ATOM 357 C VAL A 31 37.794 8.534 3.025 1.00 0.00 C ATOM 358 O VAL A 31 38.964 8.833 2.788 1.00 0.00 O ATOM 359 CB VAL A 31 36.963 6.185 2.841 1.00 0.00 C ATOM 360 CG1 VAL A 31 37.877 6.142 1.618 1.00 0.00 C ATOM 361 CG2 VAL A 31 36.991 4.824 3.542 1.00 0.00 C ATOM 0 HA VAL A 31 38.355 6.916 4.312 1.00 0.00 H new ATOM 0 HB VAL A 31 35.944 6.414 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 31 37.527 5.373 0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 31 37.862 7.111 1.118 1.00 0.00 H new ATOM 0 HG13 VAL A 31 38.895 5.912 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 31 36.640 4.054 2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 31 38.011 4.596 3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.343 4.852 4.418 1.00 0.00 H new ATOM 371 N VAL A 32 36.761 9.273 2.626 1.00 0.00 N ATOM 372 CA VAL A 32 36.962 10.503 1.873 1.00 0.00 C ATOM 373 C VAL A 32 37.737 11.522 2.701 1.00 0.00 C ATOM 374 O VAL A 32 38.678 12.145 2.211 1.00 0.00 O ATOM 375 CB VAL A 32 35.607 11.088 1.467 1.00 0.00 C ATOM 376 CG1 VAL A 32 35.801 12.519 0.972 1.00 0.00 C ATOM 377 CG2 VAL A 32 34.999 10.240 0.348 1.00 0.00 C ATOM 0 H VAL A 32 35.785 9.042 2.811 1.00 0.00 H new ATOM 0 HA VAL A 32 37.541 10.272 0.979 1.00 0.00 H new ATOM 0 HB VAL A 32 34.938 11.087 2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.837 12.938 0.682 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.235 13.124 1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.470 12.519 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.034 10.657 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.667 10.241 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 32 34.862 9.218 0.700 1.00 0.00 H new ATOM 387 N VAL A 33 37.334 11.687 3.957 1.00 0.00 N ATOM 388 CA VAL A 33 38.000 12.635 4.845 1.00 0.00 C ATOM 389 C VAL A 33 39.444 12.220 5.081 1.00 0.00 C ATOM 390 O VAL A 33 40.352 13.047 5.034 1.00 0.00 O ATOM 391 CB VAL A 33 37.260 12.706 6.179 1.00 0.00 C ATOM 392 CG1 VAL A 33 35.833 13.211 5.952 1.00 0.00 C ATOM 393 CG2 VAL A 33 37.210 11.312 6.808 1.00 0.00 C ATOM 0 H VAL A 33 36.556 11.181 4.381 1.00 0.00 H new ATOM 0 HA VAL A 33 37.990 13.618 4.373 1.00 0.00 H new ATOM 0 HB VAL A 33 37.784 13.391 6.846 1.00 0.00 H new ATOM 0 HG11 VAL A 33 35.308 13.260 6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 33 35.865 14.204 5.504 1.00 0.00 H new ATOM 0 HG13 VAL A 33 35.308 12.529 5.284 1.00 0.00 H new ATOM 0 HG21 VAL A 33 36.682 11.361 7.760 1.00 0.00 H new ATOM 0 HG22 VAL A 33 36.687 10.629 6.138 1.00 0.00 H new ATOM 0 HG23 VAL A 33 38.225 10.951 6.974 1.00 0.00 H new ATOM 412 N LEU A 35 41.171 10.400 3.132 1.00 0.00 N ATOM 413 CA LEU A 35 41.832 10.561 1.845 1.00 0.00 C ATOM 414 C LEU A 35 42.428 11.962 1.729 1.00 0.00 C ATOM 415 O LEU A 35 43.258 12.220 0.855 1.00 0.00 O ATOM 416 CB LEU A 35 40.828 10.334 0.715 1.00 0.00 C ATOM 417 CG LEU A 35 41.573 9.991 -0.573 1.00 0.00 C ATOM 418 CD1 LEU A 35 42.448 8.759 -0.340 1.00 0.00 C ATOM 419 CD2 LEU A 35 40.563 9.695 -1.684 1.00 0.00 C ATOM 0 HA LEU A 35 42.635 9.828 1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 35 40.146 9.526 0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 35 40.222 11.228 0.569 1.00 0.00 H new ATOM 0 HG LEU A 35 42.199 10.834 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 35 42.981 8.512 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 35 43.167 8.968 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 35 41.821 7.917 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 35 41.095 9.450 -2.603 1.00 0.00 H new ATOM 0 HD22 LEU A 35 39.937 8.852 -1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 35 39.937 10.572 -1.850 1.00 0.00 H new ATOM 431 N LYS A 36 41.997 12.860 2.609 1.00 0.00 N ATOM 432 CA LYS A 36 42.494 14.231 2.588 1.00 0.00 C ATOM 433 C LYS A 36 43.533 14.456 3.683 1.00 0.00 C ATOM 434 O LYS A 36 44.629 14.954 3.419 1.00 0.00 O ATOM 435 CB LYS A 36 41.333 15.206 2.781 1.00 0.00 C ATOM 436 CG LYS A 36 40.366 15.096 1.601 1.00 0.00 C ATOM 437 CD LYS A 36 41.069 15.549 0.321 1.00 0.00 C ATOM 438 CE LYS A 36 40.104 15.437 -0.861 1.00 0.00 C ATOM 439 NZ LYS A 36 40.797 15.860 -2.110 1.00 0.00 N1+ ATOM 0 H LYS A 36 41.311 12.666 3.339 1.00 0.00 H new ATOM 0 HA LYS A 36 42.967 14.405 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 36 40.812 14.986 3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 36 41.711 16.225 2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 36 40.021 14.068 1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 36 39.484 15.711 1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 36 41.412 16.578 0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 36 41.952 14.935 0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 36 39.750 14.411 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 36 39.228 16.062 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 40.141 15.784 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 41.114 16.846 -2.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 41.620 15.246 -2.275 1.00 0.00 H new ATOM 453 N HIS A 37 43.177 14.098 4.910 1.00 0.00 N ATOM 454 CA HIS A 37 44.081 14.286 6.042 1.00 0.00 C ATOM 455 C HIS A 37 44.816 12.989 6.383 1.00 0.00 C ATOM 456 O HIS A 37 45.851 13.005 7.048 1.00 0.00 O ATOM 457 CB HIS A 37 43.286 14.758 7.263 1.00 0.00 C ATOM 458 CG HIS A 37 42.440 15.947 6.886 1.00 0.00 C ATOM 459 ND1 HIS A 37 42.936 17.241 6.894 1.00 0.00 N ATOM 460 CD2 HIS A 37 41.127 16.052 6.492 1.00 0.00 C ATOM 461 CE1 HIS A 37 41.938 18.061 6.517 1.00 0.00 C ATOM 462 NE2 HIS A 37 40.814 17.388 6.260 1.00 0.00 N ATOM 0 H HIS A 37 42.278 13.679 5.148 1.00 0.00 H new ATOM 0 HA HIS A 37 44.820 15.038 5.766 1.00 0.00 H new ATOM 0 HB2 HIS A 37 42.653 13.951 7.632 1.00 0.00 H new ATOM 0 HB3 HIS A 37 43.966 15.025 8.072 1.00 0.00 H new ATOM 0 HD2 HIS A 37 40.443 15.224 6.380 1.00 0.00 H new ATOM 0 HE1 HIS A 37 42.035 19.133 6.433 1.00 0.00 H new ATOM 0 HE2 HIS A 37 39.918 17.771 5.958 1.00 0.00 H new ATOM 470 N CYS A 38 44.269 11.873 5.924 1.00 0.00 N ATOM 471 CA CYS A 38 44.866 10.568 6.181 1.00 0.00 C ATOM 472 C CYS A 38 45.818 10.183 5.056 1.00 0.00 C ATOM 473 O CYS A 38 45.889 10.922 4.088 1.00 0.00 O ATOM 474 CB CYS A 38 43.772 9.503 6.319 1.00 0.00 C ATOM 475 SG CYS A 38 42.657 9.954 7.673 1.00 0.00 S ATOM 476 OXT CYS A 38 46.460 9.156 5.181 1.00 0.00 O ATOM 0 H CYS A 38 43.412 11.844 5.371 1.00 0.00 H new ATOM 0 HA CYS A 38 45.429 10.627 7.113 1.00 0.00 H new ATOM 0 HB2 CYS A 38 43.213 9.417 5.387 1.00 0.00 H new ATOM 0 HB3 CYS A 38 44.221 8.529 6.512 1.00 0.00 H new ATOM 0 HG CYS A 38 41.728 9.052 7.789 1.00 0.00 H new