USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.086 USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.371) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.0706 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ILE A 2 6.166 0.794 3.665 1.00 0.00 N ATOM 25 CA ILE A 2 5.577 0.802 2.289 1.00 0.00 C ATOM 26 C ILE A 2 6.707 0.835 1.215 1.00 0.00 C ATOM 27 O ILE A 2 7.780 1.421 1.395 1.00 0.00 O ATOM 28 CB ILE A 2 4.515 1.936 2.024 1.00 0.00 C ATOM 29 CG1 ILE A 2 4.993 3.373 2.397 1.00 0.00 C ATOM 30 CG2 ILE A 2 3.142 1.595 2.649 1.00 0.00 C ATOM 31 CD1 ILE A 2 4.180 4.526 1.787 1.00 0.00 C ATOM 0 HA ILE A 2 5.015 -0.128 2.210 1.00 0.00 H new ATOM 0 HB ILE A 2 4.391 1.961 0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.972 3.473 3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.032 3.482 2.087 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.438 2.402 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.766 0.667 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.252 1.475 3.727 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.599 5.478 2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.220 4.464 0.700 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.143 4.454 2.116 1.00 0.00 H new ATOM 43 N HIS A 3 6.394 0.223 0.062 1.00 0.00 N ATOM 44 CA HIS A 3 7.229 0.286 -1.167 1.00 0.00 C ATOM 45 C HIS A 3 6.657 1.364 -2.136 1.00 0.00 C ATOM 46 O HIS A 3 7.267 2.421 -2.316 1.00 0.00 O ATOM 47 CB HIS A 3 7.314 -1.155 -1.747 1.00 0.00 C ATOM 48 CG HIS A 3 8.221 -1.340 -2.962 1.00 0.00 C ATOM 49 ND1 HIS A 3 7.748 -1.463 -4.265 1.00 0.00 N ATOM 50 CD2 HIS A 3 9.622 -1.437 -2.926 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.950 -1.617 -4.911 1.00 0.00 C ATOM 52 NE2 HIS A 3 10.120 -1.616 -4.200 1.00 0.00 N ATOM 0 H HIS A 3 5.549 -0.336 -0.053 1.00 0.00 H new ATOM 0 HA HIS A 3 8.251 0.610 -0.970 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.659 -1.822 -0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.308 -1.475 -2.018 1.00 0.00 H new ATOM 0 HD2 HIS A 3 10.223 -1.380 -2.030 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.972 -1.739 -5.984 1.00 0.00 H new ATOM 0 HE2 HIS A 3 11.083 -1.718 -4.520 1.00 0.00 H new ATOM 60 N MET A 4 5.497 1.070 -2.747 1.00 0.00 N ATOM 61 CA MET A 4 4.859 1.942 -3.766 1.00 0.00 C ATOM 62 C MET A 4 3.331 1.944 -3.538 1.00 0.00 C ATOM 63 O MET A 4 2.596 1.140 -4.121 1.00 0.00 O ATOM 64 CB MET A 4 5.298 1.463 -5.180 1.00 0.00 C ATOM 65 CG MET A 4 4.848 2.366 -6.343 1.00 0.00 C ATOM 66 SD MET A 4 5.369 1.653 -7.920 1.00 0.00 S ATOM 67 CE MET A 4 4.040 0.471 -8.240 1.00 0.00 C ATOM 0 H MET A 4 4.968 0.220 -2.552 1.00 0.00 H new ATOM 0 HA MET A 4 5.181 2.980 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.385 1.386 -5.200 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.904 0.460 -5.346 1.00 0.00 H new ATOM 0 HG2 MET A 4 3.764 2.480 -6.327 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.275 3.362 -6.227 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.229 -0.043 -9.182 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.999 -0.258 -7.431 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.089 1.000 -8.300 1.00 0.00 H new ATOM 77 N VAL A 5 2.861 2.910 -2.728 1.00 0.00 N ATOM 78 CA VAL A 5 1.439 3.332 -2.749 1.00 0.00 C ATOM 79 C VAL A 5 1.356 4.847 -3.084 1.00 0.00 C ATOM 80 O VAL A 5 2.137 5.702 -2.654 1.00 0.00 O ATOM 81 CB VAL A 5 0.582 3.001 -1.478 1.00 0.00 C ATOM 82 CG1 VAL A 5 0.436 1.490 -1.245 1.00 0.00 C ATOM 83 CG2 VAL A 5 0.981 3.737 -0.181 1.00 0.00 C ATOM 0 H VAL A 5 3.437 3.413 -2.053 1.00 0.00 H new ATOM 0 HA VAL A 5 0.981 2.720 -3.526 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.397 3.409 -1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.166 1.316 -0.353 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.052 1.034 -2.107 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.422 1.046 -1.110 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.320 3.430 0.630 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.011 3.489 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.894 4.813 -0.332 1.00 0.00 H new ATOM 93 N TYR A 6 0.241 5.127 -3.748 1.00 0.00 N ATOM 94 CA TYR A 6 -0.496 6.409 -3.633 1.00 0.00 C ATOM 95 C TYR A 6 -0.970 6.686 -2.172 1.00 0.00 C ATOM 96 O TYR A 6 -0.274 7.191 -1.288 1.00 0.00 O ATOM 97 CB TYR A 6 -1.482 6.532 -4.854 1.00 0.00 C ATOM 98 CG TYR A 6 -0.829 6.681 -6.244 1.00 0.00 C ATOM 99 CD1 TYR A 6 -0.350 7.924 -6.671 1.00 0.00 C ATOM 100 CD2 TYR A 6 -0.698 5.569 -7.085 1.00 0.00 C ATOM 101 CE1 TYR A 6 0.255 8.053 -7.920 1.00 0.00 C ATOM 102 CE2 TYR A 6 -0.092 5.701 -8.333 1.00 0.00 C ATOM 103 CZ TYR A 6 0.385 6.942 -8.749 1.00 0.00 C ATOM 104 OH TYR A 6 0.983 7.071 -9.975 1.00 0.00 O ATOM 0 H TYR A 6 -0.195 4.469 -4.395 1.00 0.00 H new ATOM 0 HA TYR A 6 0.132 7.292 -3.753 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.121 5.649 -4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.130 7.392 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.449 8.788 -6.030 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.068 4.606 -6.765 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.623 9.015 -8.245 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.008 4.841 -8.978 1.00 0.00 H new ATOM 0 HH TYR A 6 0.995 6.201 -10.426 1.00 0.00 H new ATOM 114 N SER A 7 -2.223 6.373 -2.071 1.00 0.00 N ATOM 115 CA SER A 7 -3.154 6.960 -1.067 1.00 0.00 C ATOM 116 C SER A 7 -3.302 6.079 0.224 1.00 0.00 C ATOM 117 O SER A 7 -2.512 5.160 0.474 1.00 0.00 O ATOM 118 CB SER A 7 -4.468 7.238 -1.849 1.00 0.00 C ATOM 119 OG SER A 7 -5.332 8.095 -1.108 1.00 0.00 O ATOM 0 H SER A 7 -2.670 5.690 -2.682 1.00 0.00 H new ATOM 0 HA SER A 7 -2.777 7.890 -0.642 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.233 7.695 -2.810 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.976 6.297 -2.059 1.00 0.00 H new ATOM 0 HG SER A 7 -6.151 8.257 -1.621 1.00 0.00 H new ATOM 125 N LYS A 8 -4.296 6.400 1.072 1.00 0.00 N ATOM 126 CA LYS A 8 -4.527 5.711 2.373 1.00 0.00 C ATOM 127 C LYS A 8 -5.485 4.484 2.283 1.00 0.00 C ATOM 128 O LYS A 8 -5.108 3.409 2.749 1.00 0.00 O ATOM 129 CB LYS A 8 -4.999 6.719 3.459 1.00 0.00 C ATOM 130 CG LYS A 8 -3.977 7.807 3.861 1.00 0.00 C ATOM 131 CD LYS A 8 -4.351 8.638 5.111 1.00 0.00 C ATOM 132 CE LYS A 8 -5.533 9.620 4.972 1.00 0.00 C ATOM 133 NZ LYS A 8 -6.852 8.972 5.111 1.00 0.00 N ATOM 0 H LYS A 8 -4.967 7.144 0.882 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.561 5.301 2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.903 7.212 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.274 6.158 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.014 7.329 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.846 8.487 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.579 7.946 5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.472 9.207 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.438 10.400 5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.477 10.109 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.544 9.665 5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.161 8.611 4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.782 8.182 5.784 1.00 0.00 H new ATOM 146 N ARG A 9 -6.726 4.637 1.774 1.00 0.00 N ATOM 147 CA ARG A 9 -7.777 3.564 1.828 1.00 0.00 C ATOM 148 C ARG A 9 -7.883 2.556 0.651 1.00 0.00 C ATOM 149 O ARG A 9 -7.625 1.350 0.674 1.00 0.00 O ATOM 150 CB ARG A 9 -9.127 4.193 2.298 1.00 0.00 C ATOM 151 CG ARG A 9 -9.360 4.212 3.828 1.00 0.00 C ATOM 152 CD ARG A 9 -8.654 5.375 4.558 1.00 0.00 C ATOM 153 NE ARG A 9 -8.546 5.151 6.022 1.00 0.00 N ATOM 154 CZ ARG A 9 -7.514 4.544 6.638 1.00 0.00 C ATOM 155 NH1 ARG A 9 -6.461 4.043 6.005 1.00 0.00 N ATOM 156 NH2 ARG A 9 -7.553 4.438 7.947 1.00 0.00 N ATOM 0 H ARG A 9 -7.039 5.493 1.316 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.423 2.854 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.178 5.217 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.945 3.644 1.831 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.431 4.273 4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.013 3.269 4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.656 5.508 4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.202 6.299 4.375 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.313 5.483 6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.399 4.106 4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.713 3.595 6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.349 4.810 8.465 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.787 3.984 8.445 1.00 0.00 H new ATOM 184 N GLY A 11 -5.429 3.315 -1.619 1.00 0.00 N ATOM 185 CA GLY A 11 -3.994 2.967 -1.774 1.00 0.00 C ATOM 186 C GLY A 11 -3.474 1.776 -0.932 1.00 0.00 C ATOM 187 O GLY A 11 -2.681 0.990 -1.455 1.00 0.00 O ATOM 0 HA2 GLY A 11 -3.808 2.747 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.401 3.846 -1.523 1.00 0.00 H new ATOM 191 N LYS A 12 -3.911 1.639 0.336 1.00 0.00 N ATOM 192 CA LYS A 12 -3.512 0.507 1.221 1.00 0.00 C ATOM 193 C LYS A 12 -4.736 -0.406 1.573 1.00 0.00 C ATOM 194 O LYS A 12 -5.234 -0.365 2.703 1.00 0.00 O ATOM 195 CB LYS A 12 -2.793 1.049 2.494 1.00 0.00 C ATOM 196 CG LYS A 12 -1.497 1.868 2.282 1.00 0.00 C ATOM 197 CD LYS A 12 -0.835 2.393 3.573 1.00 0.00 C ATOM 198 CE LYS A 12 -1.582 3.560 4.244 1.00 0.00 C ATOM 199 NZ LYS A 12 -0.898 3.990 5.475 1.00 0.00 N ATOM 0 H LYS A 12 -4.547 2.301 0.781 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.805 -0.124 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.500 1.672 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.555 0.200 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.777 1.247 1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.724 2.717 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.755 1.572 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.181 2.714 3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.651 4.398 3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.602 3.256 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.423 4.777 5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.855 3.195 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.067 4.302 5.245 1.00 0.00 H new ATOM 212 N PRO A 13 -5.172 -1.345 0.682 1.00 0.00 N ATOM 213 CA PRO A 13 -5.791 -2.632 1.092 1.00 0.00 C ATOM 214 C PRO A 13 -4.706 -3.524 1.764 1.00 0.00 C ATOM 215 O PRO A 13 -4.011 -3.191 2.726 1.00 0.00 O ATOM 216 CB PRO A 13 -6.517 -2.998 -0.235 1.00 0.00 C ATOM 217 CG PRO A 13 -5.558 -2.555 -1.333 1.00 0.00 C ATOM 218 CD PRO A 13 -4.946 -1.271 -0.781 1.00 0.00 C ATOM 0 HA PRO A 13 -6.531 -2.699 1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.720 -4.067 -0.294 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.476 -2.486 -0.316 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.796 -3.310 -1.528 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.080 -2.378 -2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.883 -1.207 -1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.421 -0.389 -1.211 1.00 0.00 H new ATOM 226 N ARG A 14 -4.560 -4.630 1.105 1.00 0.00 N ATOM 227 CA ARG A 14 -3.266 -5.397 1.014 1.00 0.00 C ATOM 228 C ARG A 14 -1.857 -4.762 0.888 1.00 0.00 C ATOM 229 O ARG A 14 -0.842 -5.164 1.459 1.00 0.00 O ATOM 230 CB ARG A 14 -3.418 -6.510 -0.029 1.00 0.00 C ATOM 231 CG ARG A 14 -3.530 -6.134 -1.530 1.00 0.00 C ATOM 232 CD ARG A 14 -3.704 -7.328 -2.492 1.00 0.00 C ATOM 233 NE ARG A 14 -2.464 -8.110 -2.744 1.00 0.00 N ATOM 234 CZ ARG A 14 -1.524 -7.802 -3.657 1.00 0.00 C ATOM 235 NH1 ARG A 14 -1.553 -6.715 -4.417 1.00 0.00 N ATOM 236 NH2 ARG A 14 -0.514 -8.629 -3.806 1.00 0.00 N ATOM 0 H ARG A 14 -5.324 -5.069 0.591 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.192 -5.685 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.564 -7.178 0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.307 -7.084 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.376 -5.458 -1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.635 -5.582 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.463 -7.997 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.083 -6.957 -3.444 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.314 -8.946 -2.180 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.322 -6.051 -4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.806 -6.543 -5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.459 -9.475 -3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.215 -8.425 -4.489 1.00 0.00 H new ATOM 249 N GLY A 15 -1.983 -3.682 0.189 1.00 0.00 N ATOM 250 CA GLY A 15 -0.961 -2.606 0.108 1.00 0.00 C ATOM 251 C GLY A 15 -0.472 -1.860 1.376 1.00 0.00 C ATOM 252 O GLY A 15 0.406 -1.003 1.250 1.00 0.00 O ATOM 0 H GLY A 15 -2.813 -3.486 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.080 -3.040 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.349 -1.850 -0.575 1.00 0.00 H new ATOM 256 N TYR A 16 -0.984 -2.198 2.573 1.00 0.00 N ATOM 257 CA TYR A 16 -0.437 -1.698 3.882 1.00 0.00 C ATOM 258 C TYR A 16 1.074 -1.820 4.216 1.00 0.00 C ATOM 259 O TYR A 16 1.820 -0.894 4.538 1.00 0.00 O ATOM 260 CB TYR A 16 -1.327 -2.219 5.048 1.00 0.00 C ATOM 261 CG TYR A 16 -2.287 -1.188 5.666 1.00 0.00 C ATOM 262 CD1 TYR A 16 -1.781 -0.111 6.406 1.00 0.00 C ATOM 263 CD2 TYR A 16 -3.670 -1.308 5.496 1.00 0.00 C ATOM 264 CE1 TYR A 16 -2.644 0.842 6.940 1.00 0.00 C ATOM 265 CE2 TYR A 16 -4.532 -0.354 6.029 1.00 0.00 C ATOM 266 CZ TYR A 16 -4.018 0.721 6.751 1.00 0.00 C ATOM 267 OH TYR A 16 -4.869 1.650 7.289 1.00 0.00 O ATOM 0 H TYR A 16 -1.785 -2.821 2.678 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.492 -0.618 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.914 -3.062 4.684 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.676 -2.600 5.835 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.716 -0.020 6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.072 -2.147 4.947 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.248 1.675 7.501 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.598 -0.447 5.883 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.793 1.417 7.062 1.00 0.00 H new ATOM 277 N ALA A 17 1.387 -3.050 3.981 1.00 0.00 N ATOM 278 CA ALA A 17 2.734 -3.488 3.538 1.00 0.00 C ATOM 279 C ALA A 17 2.758 -3.823 2.018 1.00 0.00 C ATOM 280 O ALA A 17 2.523 -4.967 1.618 1.00 0.00 O ATOM 281 CB ALA A 17 3.170 -4.676 4.420 1.00 0.00 C ATOM 0 H ALA A 17 0.725 -3.819 4.084 1.00 0.00 H new ATOM 0 HA ALA A 17 3.451 -2.676 3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.159 -5.015 4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.203 -4.362 5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.456 -5.492 4.310 1.00 0.00 H new ATOM 287 N PHE A 18 3.089 -2.827 1.169 1.00 0.00 N ATOM 288 CA PHE A 18 3.261 -3.045 -0.304 1.00 0.00 C ATOM 289 C PHE A 18 4.558 -3.820 -0.740 1.00 0.00 C ATOM 290 O PHE A 18 4.589 -4.390 -1.832 1.00 0.00 O ATOM 291 CB PHE A 18 3.120 -1.683 -1.048 1.00 0.00 C ATOM 292 CG PHE A 18 2.667 -1.785 -2.521 1.00 0.00 C ATOM 293 CD1 PHE A 18 3.594 -1.982 -3.552 1.00 0.00 C ATOM 294 CD2 PHE A 18 1.307 -1.690 -2.839 1.00 0.00 C ATOM 295 CE1 PHE A 18 3.167 -2.100 -4.872 1.00 0.00 C ATOM 296 CE2 PHE A 18 0.881 -1.804 -4.161 1.00 0.00 C ATOM 297 CZ PHE A 18 1.811 -2.010 -5.175 1.00 0.00 C ATOM 0 H PHE A 18 3.244 -1.864 1.466 1.00 0.00 H new ATOM 0 HA PHE A 18 2.461 -3.725 -0.598 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.405 -1.063 -0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.080 -1.167 -1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.647 -2.043 -3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.583 -1.527 -2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.887 -2.261 -5.660 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.170 -1.732 -4.398 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.480 -2.100 -6.199 1.00 0.00 H new ATOM 307 N ILE A 19 5.613 -3.861 0.097 1.00 0.00 N ATOM 308 CA ILE A 19 6.879 -4.641 -0.140 1.00 0.00 C ATOM 309 C ILE A 19 6.816 -6.163 -0.485 1.00 0.00 C ATOM 310 O ILE A 19 7.351 -6.726 -1.443 1.00 0.00 O ATOM 311 CB ILE A 19 7.992 -4.354 0.942 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.840 -3.150 1.926 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.391 -4.298 0.281 1.00 0.00 C ATOM 314 CD1 ILE A 19 6.827 -3.386 3.064 1.00 0.00 C ATOM 0 H ILE A 19 5.626 -3.348 0.979 1.00 0.00 H new ATOM 0 HA ILE A 19 7.152 -4.215 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 19 7.853 -5.210 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.814 -2.927 2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.535 -2.270 1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.145 -4.099 1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.604 -5.252 -0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.410 -3.503 -0.464 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.783 -2.502 3.701 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.841 -3.578 2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.140 -4.245 3.657 1.00 0.00 H new ATOM 326 N GLU A 20 6.039 -6.685 0.405 1.00 0.00 N ATOM 327 CA GLU A 20 5.304 -7.966 0.263 1.00 0.00 C ATOM 328 C GLU A 20 4.235 -7.970 -0.873 1.00 0.00 C ATOM 329 O GLU A 20 4.301 -8.787 -1.795 1.00 0.00 O ATOM 330 CB GLU A 20 4.636 -8.249 1.647 1.00 0.00 C ATOM 331 CG GLU A 20 5.457 -9.125 2.614 1.00 0.00 C ATOM 332 CD GLU A 20 4.728 -9.354 3.939 1.00 0.00 C ATOM 333 OE1 GLU A 20 4.000 -10.322 4.156 1.00 0.00 O ATOM 334 OE2 GLU A 20 4.970 -8.352 4.841 1.00 0.00 O ATOM 0 H GLU A 20 5.870 -6.234 1.304 1.00 0.00 H new ATOM 0 HA GLU A 20 6.011 -8.744 -0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.431 -7.295 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.674 -8.732 1.475 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.666 -10.086 2.144 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.418 -8.649 2.807 1.00 0.00 H new ATOM 342 N TYR A 21 3.249 -7.070 -0.746 1.00 0.00 N ATOM 343 CA TYR A 21 1.994 -7.122 -1.543 1.00 0.00 C ATOM 344 C TYR A 21 2.007 -6.035 -2.645 1.00 0.00 C ATOM 345 O TYR A 21 1.368 -4.983 -2.595 1.00 0.00 O ATOM 346 CB TYR A 21 0.765 -7.000 -0.599 1.00 0.00 C ATOM 347 CG TYR A 21 0.547 -8.149 0.405 1.00 0.00 C ATOM 348 CD1 TYR A 21 0.063 -9.388 -0.030 1.00 0.00 C ATOM 349 CD2 TYR A 21 0.849 -7.974 1.761 1.00 0.00 C ATOM 350 CE1 TYR A 21 -0.098 -10.438 0.870 1.00 0.00 C ATOM 351 CE2 TYR A 21 0.693 -9.026 2.661 1.00 0.00 C ATOM 352 CZ TYR A 21 0.221 -10.257 2.214 1.00 0.00 C ATOM 353 OH TYR A 21 0.075 -11.295 3.097 1.00 0.00 O ATOM 354 OXT TYR A 21 2.808 -6.382 -3.701 1.00 0.00 O ATOM 0 H TYR A 21 3.289 -6.286 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 21 1.922 -8.084 -2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.858 -6.070 -0.037 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.130 -6.912 -1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.187 -9.531 -1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.205 -7.017 2.112 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.470 -11.392 0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.938 -8.887 3.704 1.00 0.00 H new ATOM 0 HH TYR A 21 0.342 -11.002 3.993 1.00 0.00 H new