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 151:sc= 1.67 USER MOD Set 1.2: A 15 CYS SG : rot -47:sc= 1.31 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.793 K(o=3.3,f=-3.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.452 K(o=3.3,f=-2.6!) USER MOD Single : A 10 MET CE :methyl -153:sc= -1.62 (180deg=-3.72) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.06 (180deg=1.05) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.079 -5.974 -3.779 1.00 0.00 N ATOM 103 CA MET A 10 -2.105 -5.048 -4.365 1.00 0.00 C ATOM 104 C MET A 10 -0.777 -5.127 -3.592 1.00 0.00 C ATOM 105 O MET A 10 -0.793 -5.005 -2.366 1.00 0.00 O ATOM 106 CB MET A 10 -2.726 -3.637 -4.300 1.00 0.00 C ATOM 107 CG MET A 10 -2.213 -2.638 -5.340 1.00 0.00 C ATOM 108 SD MET A 10 -0.453 -2.222 -5.357 1.00 0.00 S ATOM 109 CE MET A 10 -0.180 -1.807 -3.616 1.00 0.00 C ATOM 0 HA MET A 10 -1.881 -5.302 -5.401 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.806 -3.730 -4.414 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.544 -3.225 -3.307 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.469 -3.027 -6.325 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.770 -1.710 -5.209 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.649 -1.104 -3.535 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.082 -1.353 -3.204 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.057 -2.713 -3.059 1.00 0.00 H new ATOM 119 N LYS A 11 0.371 -5.287 -4.270 1.00 0.00 N ATOM 120 CA LYS A 11 1.712 -5.260 -3.647 1.00 0.00 C ATOM 121 C LYS A 11 2.360 -3.873 -3.752 1.00 0.00 C ATOM 122 O LYS A 11 2.474 -3.339 -4.858 1.00 0.00 O ATOM 123 CB LYS A 11 2.616 -6.331 -4.283 1.00 0.00 C ATOM 124 CG LYS A 11 3.866 -6.557 -3.419 1.00 0.00 C ATOM 125 CD LYS A 11 4.843 -7.561 -4.044 1.00 0.00 C ATOM 126 CE LYS A 11 5.967 -7.782 -3.032 1.00 0.00 C ATOM 127 NZ LYS A 11 6.991 -8.751 -3.490 1.00 0.00 N ATOM 0 H LYS A 11 0.399 -5.441 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 11 1.591 -5.483 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.065 -7.266 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.910 -6.020 -5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.376 -5.605 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.563 -6.915 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.338 -8.500 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.240 -7.178 -4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.449 -6.827 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.537 -8.135 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.695 -8.893 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.535 -9.659 -3.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.462 -8.382 -4.341 1.00 0.00 H new ATOM 141 N CYS A 12 2.825 -3.316 -2.628 1.00 0.00 N ATOM 142 CA CYS A 12 3.474 -2.003 -2.562 1.00 0.00 C ATOM 143 C CYS A 12 4.632 -1.878 -3.585 1.00 0.00 C ATOM 144 O CYS A 12 5.412 -2.823 -3.759 1.00 0.00 O ATOM 145 CB CYS A 12 3.965 -1.827 -1.116 1.00 0.00 C ATOM 146 SG CYS A 12 5.053 -0.375 -0.895 1.00 0.00 S ATOM 0 H CYS A 12 2.759 -3.776 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 12 2.771 -1.214 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.103 -1.730 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.502 -2.725 -0.810 1.00 0.00 H new ATOM 0 HG CYS A 12 4.938 0.072 0.320 1.00 0.00 H new ATOM 151 N PRO A 13 4.771 -0.728 -4.277 1.00 0.00 N ATOM 152 CA PRO A 13 5.810 -0.543 -5.288 1.00 0.00 C ATOM 153 C PRO A 13 7.232 -0.377 -4.707 1.00 0.00 C ATOM 154 O PRO A 13 8.189 -0.267 -5.478 1.00 0.00 O ATOM 155 CB PRO A 13 5.342 0.635 -6.152 1.00 0.00 C ATOM 156 CG PRO A 13 4.367 1.412 -5.268 1.00 0.00 C ATOM 157 CD PRO A 13 3.853 0.403 -4.252 1.00 0.00 C ATOM 0 HA PRO A 13 5.925 -1.442 -5.894 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.182 1.259 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.857 0.287 -7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.864 2.248 -4.775 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.550 1.829 -5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.811 0.845 -3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.841 0.085 -4.502 1.00 0.00 H new ATOM 165 N TYR A 14 7.388 -0.387 -3.374 1.00 0.00 N ATOM 166 CA TYR A 14 8.674 -0.212 -2.674 1.00 0.00 C ATOM 167 C TYR A 14 9.014 -1.339 -1.678 1.00 0.00 C ATOM 168 O TYR A 14 10.200 -1.538 -1.391 1.00 0.00 O ATOM 169 CB TYR A 14 8.671 1.137 -1.940 1.00 0.00 C ATOM 170 CG TYR A 14 8.609 2.362 -2.833 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.380 2.745 -3.402 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.768 3.119 -3.092 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.320 3.839 -4.286 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.701 4.245 -3.935 1.00 0.00 C ATOM 175 CZ TYR A 14 8.481 4.595 -4.553 1.00 0.00 C ATOM 176 OH TYR A 14 8.428 5.654 -5.408 1.00 0.00 O ATOM 0 H TYR A 14 6.604 -0.520 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 14 9.447 -0.246 -3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.819 1.160 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.570 1.200 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.481 2.198 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.709 2.836 -2.644 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.385 4.100 -4.760 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.584 4.842 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 14 9.316 6.063 -5.477 1.00 0.00 H new ATOM 186 N CYS A 15 8.022 -2.073 -1.152 1.00 0.00 N ATOM 187 CA CYS A 15 8.224 -3.172 -0.192 1.00 0.00 C ATOM 188 C CYS A 15 7.274 -4.376 -0.405 1.00 0.00 C ATOM 189 O CYS A 15 6.494 -4.431 -1.357 1.00 0.00 O ATOM 190 CB CYS A 15 8.190 -2.613 1.243 1.00 0.00 C ATOM 191 SG CYS A 15 6.509 -2.201 1.790 1.00 0.00 S ATOM 0 H CYS A 15 7.041 -1.918 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 15 9.212 -3.596 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.621 -3.346 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.815 -1.721 1.297 1.00 0.00 H new ATOM 0 HG CYS A 15 5.903 -1.526 0.859 1.00 0.00 H new ATOM 196 N ASP A 16 7.373 -5.379 0.471 1.00 0.00 N ATOM 197 CA ASP A 16 6.604 -6.629 0.399 1.00 0.00 C ATOM 198 C ASP A 16 5.205 -6.558 1.054 1.00 0.00 C ATOM 199 O ASP A 16 4.502 -7.569 1.108 1.00 0.00 O ATOM 200 CB ASP A 16 7.453 -7.791 0.941 1.00 0.00 C ATOM 201 CG ASP A 16 8.658 -8.097 0.033 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.446 -8.596 -1.100 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.815 -7.856 0.453 1.00 0.00 O ATOM 0 H ASP A 16 8.005 -5.346 1.271 1.00 0.00 H new ATOM 0 HA ASP A 16 6.386 -6.809 -0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.807 -7.545 1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.832 -8.682 1.032 1.00 0.00 H new ATOM 208 N PHE A 17 4.777 -5.389 1.547 1.00 0.00 N ATOM 209 CA PHE A 17 3.481 -5.222 2.221 1.00 0.00 C ATOM 210 C PHE A 17 2.298 -5.103 1.234 1.00 0.00 C ATOM 211 O PHE A 17 2.408 -4.462 0.182 1.00 0.00 O ATOM 212 CB PHE A 17 3.550 -4.033 3.192 1.00 0.00 C ATOM 213 CG PHE A 17 2.540 -4.106 4.321 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.875 -4.760 5.523 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.261 -3.534 4.178 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.942 -4.839 6.573 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.327 -3.613 5.226 1.00 0.00 C ATOM 218 CZ PHE A 17 0.667 -4.264 6.426 1.00 0.00 C ATOM 0 H PHE A 17 5.321 -4.528 1.490 1.00 0.00 H new ATOM 0 HA PHE A 17 3.283 -6.128 2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.553 -3.980 3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.391 -3.110 2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.853 -5.203 5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.996 -3.032 3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.205 -5.341 7.492 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.653 -3.173 5.110 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.049 -4.322 7.232 1.00 0.00 H new ATOM 228 N TYR A 18 1.158 -5.707 1.586 1.00 0.00 N ATOM 229 CA TYR A 18 -0.064 -5.738 0.766 1.00 0.00 C ATOM 230 C TYR A 18 -1.168 -4.759 1.190 1.00 0.00 C ATOM 231 O TYR A 18 -1.361 -4.473 2.373 1.00 0.00 O ATOM 232 CB TYR A 18 -0.607 -7.170 0.691 1.00 0.00 C ATOM 233 CG TYR A 18 0.225 -8.031 -0.228 1.00 0.00 C ATOM 234 CD1 TYR A 18 -0.097 -8.092 -1.595 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.374 -8.679 0.257 1.00 0.00 C ATOM 236 CE1 TYR A 18 0.728 -8.798 -2.486 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.206 -9.382 -0.630 1.00 0.00 C ATOM 238 CZ TYR A 18 1.884 -9.457 -2.002 1.00 0.00 C ATOM 239 OH TYR A 18 2.692 -10.147 -2.851 1.00 0.00 O ATOM 0 H TYR A 18 1.054 -6.202 2.472 1.00 0.00 H new ATOM 0 HA TYR A 18 0.242 -5.392 -0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.619 -7.608 1.689 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.638 -7.151 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.982 -7.594 -1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.617 -8.637 1.309 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.481 -8.838 -3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.097 -9.868 -0.260 1.00 0.00 H new ATOM 0 HH TYR A 18 3.439 -10.535 -2.349 1.00 0.00 H new ATOM 352 N LEU A 26 -2.661 3.553 0.977 1.00 0.00 N ATOM 353 CA LEU A 26 -1.574 3.129 0.087 1.00 0.00 C ATOM 354 C LEU A 26 -0.735 4.332 -0.381 1.00 0.00 C ATOM 355 O LEU A 26 0.491 4.287 -0.314 1.00 0.00 O ATOM 356 CB LEU A 26 -2.166 2.358 -1.107 1.00 0.00 C ATOM 357 CG LEU A 26 -1.137 2.010 -2.201 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.043 1.072 -1.697 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.846 1.356 -3.387 1.00 0.00 C ATOM 0 HA LEU A 26 -0.902 2.469 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.619 1.436 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.965 2.952 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.663 2.944 -2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.655 0.859 -2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.491 1.545 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.493 0.141 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.115 1.112 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.343 0.444 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.586 2.045 -3.794 1.00 0.00 H new ATOM 371 N GLN A 27 -1.371 5.421 -0.819 1.00 0.00 N ATOM 372 CA GLN A 27 -0.684 6.640 -1.251 1.00 0.00 C ATOM 373 C GLN A 27 0.142 7.252 -0.109 1.00 0.00 C ATOM 374 O GLN A 27 1.300 7.611 -0.326 1.00 0.00 O ATOM 375 CB GLN A 27 -1.726 7.615 -1.823 1.00 0.00 C ATOM 376 CG GLN A 27 -1.105 8.916 -2.341 1.00 0.00 C ATOM 377 CD GLN A 27 -2.138 9.777 -3.068 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.172 9.859 -4.289 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.038 10.427 -2.358 1.00 0.00 N ATOM 0 H GLN A 27 -2.387 5.482 -0.884 1.00 0.00 H new ATOM 0 HA GLN A 27 0.034 6.404 -2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.265 7.127 -2.635 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.458 7.850 -1.051 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.684 9.477 -1.507 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.282 8.684 -3.017 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.023 10.369 -1.340 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.749 10.988 -2.827 1.00 0.00 H new ATOM 388 N ARG A 28 -0.392 7.281 1.121 1.00 0.00 N ATOM 389 CA ARG A 28 0.341 7.700 2.331 1.00 0.00 C ATOM 390 C ARG A 28 1.538 6.789 2.632 1.00 0.00 C ATOM 391 O ARG A 28 2.626 7.286 2.919 1.00 0.00 O ATOM 392 CB ARG A 28 -0.648 7.772 3.508 1.00 0.00 C ATOM 393 CG ARG A 28 -0.017 8.364 4.779 1.00 0.00 C ATOM 394 CD ARG A 28 -1.057 8.461 5.902 1.00 0.00 C ATOM 395 NE ARG A 28 -0.463 8.993 7.146 1.00 0.00 N ATOM 396 CZ ARG A 28 -0.323 10.263 7.494 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.711 11.244 6.728 1.00 0.00 N ATOM 398 NH2 ARG A 28 0.218 10.573 8.637 1.00 0.00 N ATOM 0 H ARG A 28 -1.358 7.011 1.309 1.00 0.00 H new ATOM 0 HA ARG A 28 0.768 8.689 2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.507 8.377 3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.021 6.771 3.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.817 7.741 5.101 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.388 9.353 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.877 9.105 5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.481 7.475 6.093 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.121 8.302 7.814 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.140 11.046 5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.585 12.209 7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.535 9.837 9.267 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.324 11.552 8.902 1.00 0.00 H new ATOM 412 N HIS A 29 1.376 5.471 2.509 1.00 0.00 N ATOM 413 CA HIS A 29 2.450 4.486 2.685 1.00 0.00 C ATOM 414 C HIS A 29 3.554 4.611 1.615 1.00 0.00 C ATOM 415 O HIS A 29 4.738 4.459 1.917 1.00 0.00 O ATOM 416 CB HIS A 29 1.820 3.086 2.690 1.00 0.00 C ATOM 417 CG HIS A 29 2.819 1.963 2.778 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.355 1.435 3.929 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.308 1.234 1.730 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.148 0.407 3.592 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.183 0.255 2.247 1.00 0.00 N ATOM 0 H HIS A 29 0.477 5.047 2.280 1.00 0.00 H new ATOM 0 HA HIS A 29 2.950 4.673 3.635 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.131 3.012 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.229 2.962 1.783 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.180 1.768 4.877 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.067 1.382 0.688 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.684 -0.213 4.295 1.00 0.00 H new ATOM 429 N ILE A 30 3.203 4.941 0.371 1.00 0.00 N ATOM 430 CA ILE A 30 4.173 5.188 -0.705 1.00 0.00 C ATOM 431 C ILE A 30 4.919 6.510 -0.500 1.00 0.00 C ATOM 432 O ILE A 30 6.149 6.547 -0.559 1.00 0.00 O ATOM 433 CB ILE A 30 3.459 5.139 -2.071 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.051 3.690 -2.409 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.376 5.711 -3.160 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.042 3.635 -3.558 1.00 0.00 C ATOM 0 H ILE A 30 2.232 5.046 0.077 1.00 0.00 H new ATOM 0 HA ILE A 30 4.927 4.401 -0.682 1.00 0.00 H new ATOM 0 HB ILE A 30 2.555 5.746 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.938 3.116 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.621 3.218 -1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.865 5.673 -4.122 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.624 6.745 -2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.291 5.121 -3.212 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.781 2.597 -3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.144 4.186 -3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.481 4.083 -4.450 1.00 0.00 H new ATOM 448 N TRP A 31 4.192 7.585 -0.195 1.00 0.00 N ATOM 449 CA TRP A 31 4.775 8.873 0.204 1.00 0.00 C ATOM 450 C TRP A 31 5.740 8.744 1.395 1.00 0.00 C ATOM 451 O TRP A 31 6.703 9.502 1.497 1.00 0.00 O ATOM 452 CB TRP A 31 3.635 9.846 0.529 1.00 0.00 C ATOM 453 CG TRP A 31 2.920 10.445 -0.644 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.369 10.473 -1.921 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.639 11.148 -0.660 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.464 11.133 -2.718 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.381 11.586 -1.996 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.674 11.474 0.319 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.233 12.314 -2.342 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.486 12.203 -0.016 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.704 12.629 -1.341 1.00 0.00 C ATOM 0 H TRP A 31 3.172 7.590 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 31 5.371 9.252 -0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.904 9.323 1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.039 10.657 1.134 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.298 10.042 -2.262 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.580 11.271 -3.722 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.827 11.160 1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.071 12.628 -3.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.212 12.436 0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.589 13.197 -1.588 1.00 0.00 H new ATOM 472 N ALA A 32 5.543 7.747 2.260 1.00 0.00 N ATOM 473 CA ALA A 32 6.447 7.464 3.371 1.00 0.00 C ATOM 474 C ALA A 32 7.770 6.811 2.915 1.00 0.00 C ATOM 475 O ALA A 32 8.834 7.184 3.413 1.00 0.00 O ATOM 476 CB ALA A 32 5.708 6.598 4.394 1.00 0.00 C ATOM 0 H ALA A 32 4.747 7.111 2.207 1.00 0.00 H new ATOM 0 HA ALA A 32 6.738 8.408 3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.371 6.378 5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.830 7.133 4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.396 5.666 3.924 1.00 0.00 H new ATOM 482 N HIS A 33 7.736 5.900 1.931 1.00 0.00 N ATOM 483 CA HIS A 33 8.949 5.364 1.290 1.00 0.00 C ATOM 484 C HIS A 33 9.723 6.450 0.521 1.00 0.00 C ATOM 485 O HIS A 33 10.955 6.487 0.558 1.00 0.00 O ATOM 486 CB HIS A 33 8.586 4.216 0.338 1.00 0.00 C ATOM 487 CG HIS A 33 8.127 2.952 1.015 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.908 2.109 1.772 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.915 2.339 0.855 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.193 1.011 2.059 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.965 1.081 1.491 1.00 0.00 N ATOM 0 H HIS A 33 6.869 5.514 1.557 1.00 0.00 H new ATOM 0 HA HIS A 33 9.596 4.991 2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.799 4.557 -0.335 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.455 3.986 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.064 2.749 0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.547 0.186 2.659 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.231 0.373 1.518 1.00 0.00 H new ATOM 499 N GLU A 34 9.009 7.377 -0.125 1.00 0.00 N ATOM 500 CA GLU A 34 9.573 8.563 -0.790 1.00 0.00 C ATOM 501 C GLU A 34 10.037 9.676 0.180 1.00 0.00 C ATOM 502 O GLU A 34 10.622 10.669 -0.259 1.00 0.00 O ATOM 503 CB GLU A 34 8.550 9.098 -1.810 1.00 0.00 C ATOM 504 CG GLU A 34 8.449 8.232 -3.074 1.00 0.00 C ATOM 505 CD GLU A 34 9.636 8.488 -4.030 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.728 7.900 -3.836 1.00 0.00 O ATOM 507 OE2 GLU A 34 9.494 9.309 -4.971 1.00 0.00 O ATOM 0 H GLU A 34 7.993 7.324 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 34 10.484 8.245 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.570 9.155 -1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.826 10.114 -2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.426 7.179 -2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.512 8.446 -3.589 1.00 0.00 H new ATOM 514 N GLY A 35 9.819 9.524 1.494 1.00 0.00 N ATOM 515 CA GLY A 35 10.283 10.462 2.526 1.00 0.00 C ATOM 516 C GLY A 35 9.579 11.829 2.516 1.00 0.00 C ATOM 517 O GLY A 35 10.177 12.833 2.911 1.00 0.00 O ATOM 0 H GLY A 35 9.305 8.730 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.142 10.003 3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.354 10.619 2.399 1.00 0.00 H new