USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 12 CYS SG : rot 145:sc= 1.78 USER MOD Set 1.2: A 15 CYS SG : rot -47:sc= 1.14 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.76 K(o=3.3,f=-3.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.354 K(o=3.3,f=-2.9!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -170:sc= 1.17 (180deg=1.09) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -153:sc= -1.37 (180deg=-2.52) USER MOD Single : A 14 TYR OH : rot 162:sc= 0.022 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.480 -5.935 -3.687 1.00 0.00 N ATOM 103 CA MET A 10 -2.558 -4.880 -4.098 1.00 0.00 C ATOM 104 C MET A 10 -1.206 -5.094 -3.402 1.00 0.00 C ATOM 105 O MET A 10 -1.191 -5.306 -2.186 1.00 0.00 O ATOM 106 CB MET A 10 -3.199 -3.539 -3.702 1.00 0.00 C ATOM 107 CG MET A 10 -2.712 -2.327 -4.490 1.00 0.00 C ATOM 108 SD MET A 10 -0.961 -1.849 -4.390 1.00 0.00 S ATOM 109 CE MET A 10 -0.610 -1.932 -2.608 1.00 0.00 C ATOM 0 HA MET A 10 -2.376 -4.891 -5.173 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.279 -3.621 -3.824 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.010 -3.363 -2.643 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.944 -2.504 -5.540 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.305 -1.469 -4.172 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.200 -1.244 -2.364 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.503 -1.654 -2.048 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.316 -2.947 -2.342 1.00 0.00 H new ATOM 119 N LYS A 11 -0.081 -4.988 -4.125 1.00 0.00 N ATOM 120 CA LYS A 11 1.281 -5.014 -3.554 1.00 0.00 C ATOM 121 C LYS A 11 1.983 -3.657 -3.671 1.00 0.00 C ATOM 122 O LYS A 11 1.998 -3.065 -4.753 1.00 0.00 O ATOM 123 CB LYS A 11 2.110 -6.121 -4.220 1.00 0.00 C ATOM 124 CG LYS A 11 3.345 -6.435 -3.366 1.00 0.00 C ATOM 125 CD LYS A 11 4.158 -7.604 -3.931 1.00 0.00 C ATOM 126 CE LYS A 11 5.225 -7.956 -2.892 1.00 0.00 C ATOM 127 NZ LYS A 11 5.964 -9.195 -3.230 1.00 0.00 N ATOM 0 H LYS A 11 -0.088 -4.880 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 11 1.191 -5.230 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.503 -7.018 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.417 -5.807 -5.217 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.978 -5.550 -3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.031 -6.671 -2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.514 -8.461 -4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.620 -7.329 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.930 -7.129 -2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.752 -8.074 -1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.551 -9.481 -2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.288 -9.953 -3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.573 -9.022 -4.055 1.00 0.00 H new ATOM 141 N CYS A 12 2.591 -3.193 -2.578 1.00 0.00 N ATOM 142 CA CYS A 12 3.281 -1.905 -2.500 1.00 0.00 C ATOM 143 C CYS A 12 4.379 -1.776 -3.585 1.00 0.00 C ATOM 144 O CYS A 12 5.130 -2.730 -3.825 1.00 0.00 O ATOM 145 CB CYS A 12 3.852 -1.796 -1.081 1.00 0.00 C ATOM 146 SG CYS A 12 4.905 -0.318 -0.860 1.00 0.00 S ATOM 0 H CYS A 12 2.618 -3.715 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 12 2.591 -1.084 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.031 -1.764 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.435 -2.690 -0.858 1.00 0.00 H new ATOM 0 HG CYS A 12 4.757 0.144 0.346 1.00 0.00 H new ATOM 151 N PRO A 13 4.498 -0.610 -4.252 1.00 0.00 N ATOM 152 CA PRO A 13 5.495 -0.395 -5.298 1.00 0.00 C ATOM 153 C PRO A 13 6.944 -0.267 -4.776 1.00 0.00 C ATOM 154 O PRO A 13 7.866 -0.161 -5.589 1.00 0.00 O ATOM 155 CB PRO A 13 5.009 0.828 -6.088 1.00 0.00 C ATOM 156 CG PRO A 13 4.075 1.571 -5.136 1.00 0.00 C ATOM 157 CD PRO A 13 3.573 0.509 -4.168 1.00 0.00 C ATOM 0 HA PRO A 13 5.569 -1.271 -5.943 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.845 1.458 -6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.488 0.528 -6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.600 2.368 -4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.249 2.035 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.532 0.901 -3.152 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.562 0.195 -4.429 1.00 0.00 H new ATOM 165 N TYR A 14 7.165 -0.301 -3.452 1.00 0.00 N ATOM 166 CA TYR A 14 8.489 -0.150 -2.819 1.00 0.00 C ATOM 167 C TYR A 14 8.864 -1.273 -1.832 1.00 0.00 C ATOM 168 O TYR A 14 10.060 -1.511 -1.633 1.00 0.00 O ATOM 169 CB TYR A 14 8.553 1.199 -2.091 1.00 0.00 C ATOM 170 CG TYR A 14 8.478 2.419 -2.988 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.227 2.857 -3.458 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.649 3.114 -3.348 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.149 3.953 -4.338 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.571 4.240 -4.190 1.00 0.00 C ATOM 175 CZ TYR A 14 8.320 4.651 -4.703 1.00 0.00 C ATOM 176 OH TYR A 14 8.233 5.710 -5.553 1.00 0.00 O ATOM 0 H TYR A 14 6.414 -0.437 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 14 9.214 -0.207 -3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.735 1.245 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.481 1.243 -1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.326 2.352 -3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.608 2.783 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.192 4.260 -4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.466 4.789 -4.443 1.00 0.00 H new ATOM 0 HH TYR A 14 9.049 6.249 -5.489 1.00 0.00 H new ATOM 186 N CYS A 15 7.888 -1.959 -1.218 1.00 0.00 N ATOM 187 CA CYS A 15 8.126 -3.054 -0.263 1.00 0.00 C ATOM 188 C CYS A 15 7.212 -4.281 -0.480 1.00 0.00 C ATOM 189 O CYS A 15 6.402 -4.338 -1.406 1.00 0.00 O ATOM 190 CB CYS A 15 8.113 -2.505 1.178 1.00 0.00 C ATOM 191 SG CYS A 15 6.443 -2.135 1.785 1.00 0.00 S ATOM 0 H CYS A 15 6.898 -1.767 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 15 9.122 -3.454 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.581 -3.232 1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.717 -1.599 1.221 1.00 0.00 H new ATOM 0 HG CYS A 15 5.792 -1.464 0.882 1.00 0.00 H new ATOM 196 N ASP A 16 7.388 -5.309 0.353 1.00 0.00 N ATOM 197 CA ASP A 16 6.718 -6.611 0.218 1.00 0.00 C ATOM 198 C ASP A 16 5.267 -6.630 0.757 1.00 0.00 C ATOM 199 O ASP A 16 4.587 -7.652 0.658 1.00 0.00 O ATOM 200 CB ASP A 16 7.603 -7.681 0.878 1.00 0.00 C ATOM 201 CG ASP A 16 7.233 -9.116 0.457 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.243 -9.405 -0.765 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.993 -9.969 1.344 1.00 0.00 O ATOM 0 H ASP A 16 8.013 -5.262 1.158 1.00 0.00 H new ATOM 0 HA ASP A 16 6.603 -6.827 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.645 -7.491 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.521 -7.594 1.961 1.00 0.00 H new ATOM 208 N PHE A 17 4.784 -5.525 1.341 1.00 0.00 N ATOM 209 CA PHE A 17 3.505 -5.457 2.060 1.00 0.00 C ATOM 210 C PHE A 17 2.265 -5.319 1.144 1.00 0.00 C ATOM 211 O PHE A 17 2.331 -4.746 0.050 1.00 0.00 O ATOM 212 CB PHE A 17 3.588 -4.334 3.105 1.00 0.00 C ATOM 213 CG PHE A 17 2.443 -4.300 4.102 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.246 -5.376 4.991 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.574 -3.195 4.146 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.177 -5.350 5.906 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.505 -3.169 5.060 1.00 0.00 C ATOM 218 CZ PHE A 17 0.305 -4.247 5.938 1.00 0.00 C ATOM 0 H PHE A 17 5.282 -4.635 1.326 1.00 0.00 H new ATOM 0 HA PHE A 17 3.352 -6.415 2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.524 -4.437 3.653 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.626 -3.377 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.917 -6.222 4.970 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.728 -2.363 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.026 -6.177 6.584 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.162 -2.320 5.087 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.518 -4.229 6.637 1.00 0.00 H new ATOM 228 N TYR A 18 1.122 -5.833 1.620 1.00 0.00 N ATOM 229 CA TYR A 18 -0.152 -5.911 0.888 1.00 0.00 C ATOM 230 C TYR A 18 -1.268 -5.010 1.431 1.00 0.00 C ATOM 231 O TYR A 18 -1.364 -4.757 2.634 1.00 0.00 O ATOM 232 CB TYR A 18 -0.639 -7.365 0.849 1.00 0.00 C ATOM 233 CG TYR A 18 0.272 -8.249 0.033 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.157 -8.240 -1.365 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.293 -8.985 0.658 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.083 -8.942 -2.152 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.211 -9.707 -0.125 1.00 0.00 C ATOM 238 CZ TYR A 18 2.109 -9.691 -1.534 1.00 0.00 C ATOM 239 OH TYR A 18 2.996 -10.397 -2.289 1.00 0.00 O ATOM 0 H TYR A 18 1.056 -6.221 2.561 1.00 0.00 H new ATOM 0 HA TYR A 18 0.065 -5.538 -0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.703 -7.752 1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.645 -7.398 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.645 -7.692 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.372 -8.996 1.735 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.011 -8.910 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.996 -10.275 0.352 1.00 0.00 H new ATOM 0 HH TYR A 18 3.635 -10.853 -1.702 1.00 0.00 H new ATOM 352 N LEU A 26 -2.767 3.887 1.544 1.00 0.00 N ATOM 353 CA LEU A 26 -1.743 3.393 0.613 1.00 0.00 C ATOM 354 C LEU A 26 -0.933 4.555 0.023 1.00 0.00 C ATOM 355 O LEU A 26 0.293 4.477 -0.036 1.00 0.00 O ATOM 356 CB LEU A 26 -2.395 2.537 -0.492 1.00 0.00 C ATOM 357 CG LEU A 26 -1.416 2.109 -1.608 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.261 1.255 -1.091 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.156 1.309 -2.676 1.00 0.00 C ATOM 0 HA LEU A 26 -1.047 2.760 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.828 1.645 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.216 3.099 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.003 3.030 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.392 0.986 -1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.306 1.820 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.656 0.349 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.457 1.012 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.595 0.419 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.945 1.923 -3.109 1.00 0.00 H new ATOM 371 N GLN A 27 -1.590 5.652 -0.368 1.00 0.00 N ATOM 372 CA GLN A 27 -0.898 6.846 -0.869 1.00 0.00 C ATOM 373 C GLN A 27 0.087 7.392 0.174 1.00 0.00 C ATOM 374 O GLN A 27 1.239 7.654 -0.164 1.00 0.00 O ATOM 375 CB GLN A 27 -1.905 7.924 -1.290 1.00 0.00 C ATOM 376 CG GLN A 27 -2.696 7.525 -2.544 1.00 0.00 C ATOM 377 CD GLN A 27 -3.751 8.568 -2.901 1.00 0.00 C ATOM 378 OE1 GLN A 27 -4.930 8.435 -2.597 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.377 9.655 -3.546 1.00 0.00 N ATOM 0 H GLN A 27 -2.606 5.738 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.324 6.557 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.598 8.110 -0.470 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.376 8.858 -1.479 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.010 7.399 -3.382 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.178 6.561 -2.379 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.399 9.782 -3.807 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.065 10.369 -3.784 1.00 0.00 H new ATOM 388 N ARG A 28 -0.309 7.467 1.456 1.00 0.00 N ATOM 389 CA ARG A 28 0.586 7.892 2.546 1.00 0.00 C ATOM 390 C ARG A 28 1.729 6.909 2.803 1.00 0.00 C ATOM 391 O ARG A 28 2.854 7.363 3.012 1.00 0.00 O ATOM 392 CB ARG A 28 -0.218 8.188 3.828 1.00 0.00 C ATOM 393 CG ARG A 28 0.635 8.820 4.947 1.00 0.00 C ATOM 394 CD ARG A 28 1.123 10.233 4.586 1.00 0.00 C ATOM 395 NE ARG A 28 2.216 10.707 5.458 1.00 0.00 N ATOM 396 CZ ARG A 28 3.508 10.685 5.175 1.00 0.00 C ATOM 397 NH1 ARG A 28 4.013 9.937 4.232 1.00 0.00 N ATOM 398 NH2 ARG A 28 4.340 11.431 5.838 1.00 0.00 N ATOM 0 H ARG A 28 -1.253 7.236 1.765 1.00 0.00 H new ATOM 0 HA ARG A 28 1.063 8.817 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.042 8.859 3.586 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.659 7.261 4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.049 8.865 5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.495 8.182 5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.463 10.240 3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.286 10.928 4.652 1.00 0.00 H new ATOM 0 HE ARG A 28 1.949 11.088 6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.404 9.336 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.017 9.954 4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.998 12.039 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.335 11.409 5.614 1.00 0.00 H new ATOM 412 N HIS A 29 1.471 5.602 2.740 1.00 0.00 N ATOM 413 CA HIS A 29 2.493 4.550 2.837 1.00 0.00 C ATOM 414 C HIS A 29 3.525 4.630 1.696 1.00 0.00 C ATOM 415 O HIS A 29 4.719 4.430 1.916 1.00 0.00 O ATOM 416 CB HIS A 29 1.788 3.183 2.864 1.00 0.00 C ATOM 417 CG HIS A 29 2.726 2.003 2.901 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.228 1.394 4.026 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.214 1.319 1.821 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.008 0.371 3.644 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.065 0.296 2.292 1.00 0.00 N ATOM 0 H HIS A 29 0.528 5.234 2.618 1.00 0.00 H new ATOM 0 HA HIS A 29 3.058 4.691 3.758 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.135 3.141 3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.151 3.098 1.984 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.040 1.673 4.989 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.987 1.526 0.786 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.519 -0.299 4.320 1.00 0.00 H new ATOM 429 N ILE A 30 3.098 4.979 0.480 1.00 0.00 N ATOM 430 CA ILE A 30 3.997 5.202 -0.662 1.00 0.00 C ATOM 431 C ILE A 30 4.788 6.502 -0.503 1.00 0.00 C ATOM 432 O ILE A 30 6.012 6.507 -0.632 1.00 0.00 O ATOM 433 CB ILE A 30 3.185 5.176 -1.973 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.730 3.732 -2.269 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.021 5.743 -3.131 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.660 3.673 -3.362 1.00 0.00 C ATOM 0 H ILE A 30 2.113 5.116 0.256 1.00 0.00 H new ATOM 0 HA ILE A 30 4.731 4.397 -0.698 1.00 0.00 H new ATOM 0 HB ILE A 30 2.300 5.804 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.591 3.137 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.339 3.282 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.435 5.718 -4.049 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.301 6.772 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.921 5.141 -3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.373 2.636 -3.534 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.787 4.244 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.058 4.097 -4.284 1.00 0.00 H new ATOM 448 N TRP A 31 4.108 7.595 -0.155 1.00 0.00 N ATOM 449 CA TRP A 31 4.745 8.875 0.176 1.00 0.00 C ATOM 450 C TRP A 31 5.770 8.750 1.319 1.00 0.00 C ATOM 451 O TRP A 31 6.733 9.511 1.374 1.00 0.00 O ATOM 452 CB TRP A 31 3.654 9.905 0.499 1.00 0.00 C ATOM 453 CG TRP A 31 2.856 10.386 -0.676 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.322 10.505 -1.941 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.459 10.825 -0.729 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.313 10.934 -2.772 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.139 11.147 -2.084 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.428 10.992 0.224 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.134 11.589 -2.475 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.856 11.434 -0.156 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.138 11.731 -1.502 1.00 0.00 C ATOM 0 H TRP A 31 3.090 7.619 -0.094 1.00 0.00 H new ATOM 0 HA TRP A 31 5.316 9.211 -0.690 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.970 9.469 1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.121 10.766 0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.335 10.295 -2.252 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.421 11.077 -3.776 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.628 10.777 1.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.340 11.817 -3.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.628 11.545 0.591 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.124 12.067 -1.787 1.00 0.00 H new ATOM 472 N ALA A 32 5.622 7.759 2.202 1.00 0.00 N ATOM 473 CA ALA A 32 6.591 7.453 3.255 1.00 0.00 C ATOM 474 C ALA A 32 7.873 6.787 2.712 1.00 0.00 C ATOM 475 O ALA A 32 8.971 7.134 3.150 1.00 0.00 O ATOM 476 CB ALA A 32 5.900 6.586 4.310 1.00 0.00 C ATOM 0 H ALA A 32 4.813 7.138 2.205 1.00 0.00 H new ATOM 0 HA ALA A 32 6.926 8.387 3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.607 6.347 5.104 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.053 7.129 4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.547 5.664 3.849 1.00 0.00 H new ATOM 482 N HIS A 33 7.765 5.901 1.712 1.00 0.00 N ATOM 483 CA HIS A 33 8.927 5.356 0.991 1.00 0.00 C ATOM 484 C HIS A 33 9.636 6.429 0.142 1.00 0.00 C ATOM 485 O HIS A 33 10.865 6.440 0.049 1.00 0.00 O ATOM 486 CB HIS A 33 8.495 4.178 0.109 1.00 0.00 C ATOM 487 CG HIS A 33 8.020 2.964 0.866 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.788 2.160 1.676 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.795 2.366 0.755 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.053 1.102 2.045 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.823 1.157 1.481 1.00 0.00 N ATOM 0 H HIS A 33 6.870 5.541 1.379 1.00 0.00 H new ATOM 0 HA HIS A 33 9.642 5.007 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.696 4.512 -0.553 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.334 3.889 -0.524 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.950 2.754 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.394 0.315 2.701 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.074 0.469 1.564 1.00 0.00 H new ATOM 499 N GLU A 34 8.880 7.382 -0.413 1.00 0.00 N ATOM 500 CA GLU A 34 9.398 8.592 -1.077 1.00 0.00 C ATOM 501 C GLU A 34 9.985 9.644 -0.103 1.00 0.00 C ATOM 502 O GLU A 34 10.546 10.648 -0.548 1.00 0.00 O ATOM 503 CB GLU A 34 8.285 9.211 -1.943 1.00 0.00 C ATOM 504 CG GLU A 34 7.975 8.409 -3.214 1.00 0.00 C ATOM 505 CD GLU A 34 9.040 8.657 -4.303 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.084 7.959 -4.320 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.845 9.563 -5.150 1.00 0.00 O ATOM 0 H GLU A 34 7.861 7.335 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 34 10.236 8.278 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.377 9.295 -1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.576 10.223 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.935 7.346 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 34 6.992 8.688 -3.593 1.00 0.00 H new ATOM 514 N GLY A 35 9.892 9.430 1.216 1.00 0.00 N ATOM 515 CA GLY A 35 10.486 10.298 2.242 1.00 0.00 C ATOM 516 C GLY A 35 9.757 11.632 2.463 1.00 0.00 C ATOM 517 O GLY A 35 10.389 12.614 2.854 1.00 0.00 O ATOM 0 H GLY A 35 9.392 8.632 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.512 9.754 3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.520 10.507 1.966 1.00 0.00 H new