USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 TYR OH : rot -40:sc= -2.35 USER MOD Single : A 7 THR OG1 : rot 180:sc= -3.26! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.35! C(o=-3.4!,f=-3.6!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -12.704 1.441 7.460 1.00 0.00 N ATOM 14 CA VAL A 2 -11.598 0.490 7.406 1.00 0.00 C ATOM 15 C VAL A 2 -10.513 0.965 6.449 1.00 0.00 C ATOM 16 O VAL A 2 -10.706 1.916 5.691 1.00 0.00 O ATOM 17 CB VAL A 2 -12.062 -0.917 6.970 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.253 -1.988 7.684 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.551 -1.108 7.229 1.00 0.00 C ATOM 0 HA VAL A 2 -11.198 0.429 8.418 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.893 -1.011 5.897 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.593 -2.973 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.198 -1.871 7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.388 -1.888 8.761 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.850 -2.107 6.913 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.753 -0.989 8.293 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.116 -0.365 6.667 1.00 0.00 H new ATOM 29 N CYS A 3 -9.373 0.290 6.493 1.00 0.00 N ATOM 30 CA CYS A 3 -8.244 0.629 5.635 1.00 0.00 C ATOM 31 C CYS A 3 -8.497 0.184 4.199 1.00 0.00 C ATOM 32 O CYS A 3 -8.685 -1.003 3.932 1.00 0.00 O ATOM 33 CB CYS A 3 -6.968 -0.025 6.165 1.00 0.00 C ATOM 34 SG CYS A 3 -5.479 0.334 5.177 1.00 0.00 S ATOM 0 H CYS A 3 -9.204 -0.499 7.116 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.124 1.712 5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.800 0.309 7.189 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.115 -1.104 6.202 1.00 0.00 H new ATOM 39 N VAL A 4 -8.494 1.141 3.276 1.00 0.00 N ATOM 40 CA VAL A 4 -8.718 0.839 1.868 1.00 0.00 C ATOM 41 C VAL A 4 -7.456 0.266 1.232 1.00 0.00 C ATOM 42 O VAL A 4 -6.361 0.797 1.409 1.00 0.00 O ATOM 43 CB VAL A 4 -9.162 2.086 1.081 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.719 1.688 -0.277 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.188 2.884 1.873 1.00 0.00 C ATOM 0 H VAL A 4 -8.339 2.129 3.478 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.517 0.099 1.824 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.290 2.720 0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.028 2.581 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.951 1.165 -0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.578 1.032 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.489 3.761 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -11.061 2.261 2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.750 3.202 2.819 1.00 0.00 H new ATOM 55 N TYR A 5 -7.619 -0.828 0.500 1.00 0.00 N ATOM 56 CA TYR A 5 -6.503 -1.493 -0.155 1.00 0.00 C ATOM 57 C TYR A 5 -5.897 -0.630 -1.261 1.00 0.00 C ATOM 58 O TYR A 5 -4.687 -0.403 -1.292 1.00 0.00 O ATOM 59 CB TYR A 5 -6.981 -2.820 -0.736 1.00 0.00 C ATOM 60 CG TYR A 5 -5.989 -3.952 -0.592 1.00 0.00 C ATOM 61 CD1 TYR A 5 -5.041 -4.201 -1.576 1.00 0.00 C ATOM 62 CD2 TYR A 5 -6.007 -4.776 0.526 1.00 0.00 C ATOM 63 CE1 TYR A 5 -4.138 -5.240 -1.450 1.00 0.00 C ATOM 64 CE2 TYR A 5 -5.108 -5.815 0.661 1.00 0.00 C ATOM 65 CZ TYR A 5 -4.175 -6.044 -0.330 1.00 0.00 C ATOM 66 OH TYR A 5 -3.278 -7.082 -0.203 1.00 0.00 O ATOM 0 H TYR A 5 -8.522 -1.276 0.345 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.725 -1.666 0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.913 -3.104 -0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.206 -2.681 -1.793 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.009 -3.573 -2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.737 -4.601 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.407 -5.421 -2.224 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.135 -6.445 1.538 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.162 -7.522 -1.071 1.00 0.00 H new ATOM 76 N ARG A 6 -6.742 -0.170 -2.176 1.00 0.00 N ATOM 77 CA ARG A 6 -6.295 0.646 -3.297 1.00 0.00 C ATOM 78 C ARG A 6 -5.818 2.028 -2.857 1.00 0.00 C ATOM 79 O ARG A 6 -4.889 2.585 -3.444 1.00 0.00 O ATOM 80 CB ARG A 6 -7.427 0.792 -4.309 1.00 0.00 C ATOM 81 CG ARG A 6 -6.957 0.789 -5.756 1.00 0.00 C ATOM 82 CD ARG A 6 -7.623 1.892 -6.564 1.00 0.00 C ATOM 83 NE ARG A 6 -8.711 1.381 -7.395 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.400 2.127 -8.255 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.119 3.416 -8.401 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.374 1.583 -8.973 1.00 0.00 N ATOM 0 H ARG A 6 -7.746 -0.350 -2.162 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.445 0.137 -3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.138 -0.021 -4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.962 1.721 -4.112 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.875 0.917 -5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.177 -0.178 -6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.011 2.654 -5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.880 2.377 -7.197 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.957 0.395 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.371 3.840 -7.852 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.651 3.982 -9.062 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.595 0.593 -8.866 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.902 2.155 -9.632 1.00 0.00 H new ATOM 100 N THR A 7 -6.453 2.581 -1.829 1.00 0.00 N ATOM 101 CA THR A 7 -6.085 3.901 -1.336 1.00 0.00 C ATOM 102 C THR A 7 -4.776 3.837 -0.572 1.00 0.00 C ATOM 103 O THR A 7 -3.915 4.703 -0.720 1.00 0.00 O ATOM 104 CB THR A 7 -7.187 4.465 -0.439 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.462 4.037 -0.881 1.00 0.00 O ATOM 106 CG2 THR A 7 -7.203 5.978 -0.391 1.00 0.00 C ATOM 0 H THR A 7 -7.221 2.138 -1.324 1.00 0.00 H new ATOM 0 HA THR A 7 -5.959 4.562 -2.193 1.00 0.00 H new ATOM 0 HB THR A 7 -6.968 4.087 0.560 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.153 4.407 -0.293 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.008 6.313 0.263 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.249 6.340 -0.007 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.363 6.372 -1.395 1.00 0.00 H new ATOM 114 N CYS A 8 -4.625 2.799 0.235 1.00 0.00 N ATOM 115 CA CYS A 8 -3.410 2.623 1.011 1.00 0.00 C ATOM 116 C CYS A 8 -2.258 2.232 0.095 1.00 0.00 C ATOM 117 O CYS A 8 -1.108 2.612 0.324 1.00 0.00 O ATOM 118 CB CYS A 8 -3.622 1.561 2.087 1.00 0.00 C ATOM 119 SG CYS A 8 -2.511 1.725 3.522 1.00 0.00 S ATOM 0 H CYS A 8 -5.325 2.069 0.369 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.162 3.565 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.655 1.610 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.481 0.576 1.643 1.00 0.00 H new ATOM 124 N ASP A 9 -2.581 1.479 -0.951 1.00 0.00 N ATOM 125 CA ASP A 9 -1.584 1.039 -1.915 1.00 0.00 C ATOM 126 C ASP A 9 -1.042 2.222 -2.711 1.00 0.00 C ATOM 127 O ASP A 9 0.170 2.388 -2.841 1.00 0.00 O ATOM 128 CB ASP A 9 -2.183 0.000 -2.864 1.00 0.00 C ATOM 129 CG ASP A 9 -1.126 -0.706 -3.689 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.044 -1.003 -3.140 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.380 -0.964 -4.885 1.00 0.00 O ATOM 0 H ASP A 9 -3.529 1.161 -1.152 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.759 0.584 -1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.741 -0.737 -2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.894 0.488 -3.530 1.00 0.00 H new ATOM 136 N LYS A 10 -1.945 3.042 -3.247 1.00 0.00 N ATOM 137 CA LYS A 10 -1.538 4.201 -4.031 1.00 0.00 C ATOM 138 C LYS A 10 -0.837 5.237 -3.158 1.00 0.00 C ATOM 139 O LYS A 10 0.151 5.843 -3.574 1.00 0.00 O ATOM 140 CB LYS A 10 -2.740 4.832 -4.742 1.00 0.00 C ATOM 141 CG LYS A 10 -3.841 5.311 -3.807 1.00 0.00 C ATOM 142 CD LYS A 10 -4.196 6.768 -4.061 1.00 0.00 C ATOM 143 CE LYS A 10 -3.507 7.691 -3.069 1.00 0.00 C ATOM 144 NZ LYS A 10 -3.224 9.029 -3.660 1.00 0.00 N ATOM 0 H LYS A 10 -2.954 2.925 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.832 3.856 -4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.393 5.676 -5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.160 4.104 -5.436 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.728 4.691 -3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.519 5.189 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.907 7.042 -5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.276 6.898 -3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.135 7.809 -2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.574 7.236 -2.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.754 9.629 -2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.604 8.919 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.117 9.475 -3.954 1.00 0.00 H new ATOM 158 N ASP A 11 -1.344 5.434 -1.945 1.00 0.00 N ATOM 159 CA ASP A 11 -0.749 6.394 -1.024 1.00 0.00 C ATOM 160 C ASP A 11 0.685 5.998 -0.697 1.00 0.00 C ATOM 161 O ASP A 11 1.608 6.802 -0.823 1.00 0.00 O ATOM 162 CB ASP A 11 -1.568 6.485 0.261 1.00 0.00 C ATOM 163 CG ASP A 11 -1.659 7.902 0.791 1.00 0.00 C ATOM 164 OD1 ASP A 11 -0.600 8.492 1.092 1.00 0.00 O ATOM 165 OD2 ASP A 11 -2.789 8.422 0.905 1.00 0.00 O ATOM 0 H ASP A 11 -2.161 4.944 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.745 7.371 -1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.572 6.104 0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.119 5.844 1.020 1.00 0.00 H new ATOM 170 N CYS A 12 0.862 4.749 -0.280 1.00 0.00 N ATOM 171 CA CYS A 12 2.184 4.240 0.060 1.00 0.00 C ATOM 172 C CYS A 12 3.077 4.186 -1.176 1.00 0.00 C ATOM 173 O CYS A 12 4.245 4.571 -1.127 1.00 0.00 O ATOM 174 CB CYS A 12 2.073 2.848 0.685 1.00 0.00 C ATOM 175 SG CYS A 12 3.627 2.233 1.411 1.00 0.00 S ATOM 0 H CYS A 12 0.107 4.072 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 12 2.634 4.919 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.306 2.869 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.737 2.145 -0.077 1.00 0.00 H new ATOM 180 N LYS A 13 2.518 3.707 -2.284 1.00 0.00 N ATOM 181 CA LYS A 13 3.264 3.603 -3.533 1.00 0.00 C ATOM 182 C LYS A 13 3.789 4.967 -3.968 1.00 0.00 C ATOM 183 O LYS A 13 4.886 5.075 -4.516 1.00 0.00 O ATOM 184 CB LYS A 13 2.381 3.010 -4.632 1.00 0.00 C ATOM 185 CG LYS A 13 2.390 1.490 -4.665 1.00 0.00 C ATOM 186 CD LYS A 13 1.105 0.938 -5.262 1.00 0.00 C ATOM 187 CE LYS A 13 1.154 0.934 -6.782 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.134 1.383 -7.380 1.00 0.00 N ATOM 0 H LYS A 13 1.552 3.385 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 13 4.115 2.943 -3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.357 3.356 -4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.715 3.388 -5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.242 1.143 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.518 1.104 -3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.941 -0.077 -4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.259 1.538 -4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.959 1.586 -7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.388 -0.070 -7.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.060 1.366 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.898 0.746 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.345 2.351 -7.064 1.00 0.00 H new ATOM 202 N ARG A 14 2.998 6.006 -3.721 1.00 0.00 N ATOM 203 CA ARG A 14 3.385 7.363 -4.089 1.00 0.00 C ATOM 204 C ARG A 14 4.549 7.858 -3.233 1.00 0.00 C ATOM 205 O ARG A 14 5.232 8.815 -3.596 1.00 0.00 O ATOM 206 CB ARG A 14 2.193 8.312 -3.946 1.00 0.00 C ATOM 207 CG ARG A 14 2.142 9.388 -5.018 1.00 0.00 C ATOM 208 CD ARG A 14 1.279 10.563 -4.586 1.00 0.00 C ATOM 209 NE ARG A 14 1.878 11.306 -3.480 1.00 0.00 N ATOM 210 CZ ARG A 14 1.210 12.167 -2.717 1.00 0.00 C ATOM 211 NH1 ARG A 14 -0.079 12.399 -2.937 1.00 0.00 N ATOM 212 NH2 ARG A 14 1.831 12.801 -1.731 1.00 0.00 N ATOM 0 H ARG A 14 2.087 5.935 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 14 3.709 7.347 -5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.271 7.732 -3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.233 8.788 -2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.152 9.737 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.747 8.965 -5.942 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.128 11.233 -5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.295 10.200 -4.288 1.00 0.00 H new ATOM 0 HE ARG A 14 2.867 11.156 -3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.562 11.916 -3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.586 13.060 -2.349 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.821 12.628 -1.558 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.318 13.461 -1.146 1.00 0.00 H new ATOM 226 N ARG A 15 4.774 7.202 -2.097 1.00 0.00 N ATOM 227 CA ARG A 15 5.858 7.584 -1.200 1.00 0.00 C ATOM 228 C ARG A 15 7.210 7.226 -1.805 1.00 0.00 C ATOM 229 O ARG A 15 8.077 8.084 -1.967 1.00 0.00 O ATOM 230 CB ARG A 15 5.693 6.896 0.156 1.00 0.00 C ATOM 231 CG ARG A 15 6.301 7.676 1.311 1.00 0.00 C ATOM 232 CD ARG A 15 5.427 7.605 2.553 1.00 0.00 C ATOM 233 NE ARG A 15 5.405 8.871 3.280 1.00 0.00 N ATOM 234 CZ ARG A 15 4.775 9.050 4.439 1.00 0.00 C ATOM 235 NH1 ARG A 15 4.115 8.048 5.006 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.806 10.235 5.034 1.00 0.00 N ATOM 0 H ARG A 15 4.221 6.406 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 15 5.817 8.664 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.631 6.744 0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.154 5.909 0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.291 7.279 1.538 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.434 8.717 1.018 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.411 7.334 2.266 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.794 6.816 3.210 1.00 0.00 H new ATOM 0 HE ARG A 15 5.902 9.665 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.088 7.134 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.634 8.192 5.894 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.312 11.009 4.604 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.323 10.373 5.922 1.00 0.00 H new ATOM 250 N GLY A 16 7.382 5.951 -2.137 1.00 0.00 N ATOM 251 CA GLY A 16 8.627 5.497 -2.720 1.00 0.00 C ATOM 252 C GLY A 16 8.719 3.986 -2.786 1.00 0.00 C ATOM 253 O GLY A 16 9.778 3.410 -2.535 1.00 0.00 O ATOM 0 H GLY A 16 6.678 5.223 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.725 5.908 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.461 5.883 -2.134 1.00 0.00 H new ATOM 257 N TYR A 17 7.607 3.341 -3.122 1.00 0.00 N ATOM 258 CA TYR A 17 7.567 1.887 -3.217 1.00 0.00 C ATOM 259 C TYR A 17 6.932 1.443 -4.531 1.00 0.00 C ATOM 260 O TYR A 17 6.432 2.263 -5.300 1.00 0.00 O ATOM 261 CB TYR A 17 6.787 1.304 -2.039 1.00 0.00 C ATOM 262 CG TYR A 17 7.348 1.691 -0.689 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.955 2.868 -0.064 1.00 0.00 C ATOM 264 CD2 TYR A 17 8.270 0.879 -0.040 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.465 3.225 1.170 1.00 0.00 C ATOM 266 CE2 TYR A 17 8.784 1.229 1.194 1.00 0.00 C ATOM 267 CZ TYR A 17 8.379 2.402 1.794 1.00 0.00 C ATOM 268 OH TYR A 17 8.889 2.755 3.023 1.00 0.00 O ATOM 0 H TYR A 17 6.722 3.802 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 17 8.592 1.517 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.751 1.636 -2.101 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.779 0.217 -2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.239 3.514 -0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.590 -0.040 -0.508 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.150 4.143 1.643 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.499 0.587 1.686 1.00 0.00 H new ATOM 0 HH TYR A 17 9.519 2.068 3.325 1.00 0.00 H new ATOM 278 N ARG A 18 6.956 0.137 -4.780 1.00 0.00 N ATOM 279 CA ARG A 18 6.382 -0.419 -6.000 1.00 0.00 C ATOM 280 C ARG A 18 4.962 -0.918 -5.751 1.00 0.00 C ATOM 281 O ARG A 18 4.079 -0.752 -6.593 1.00 0.00 O ATOM 282 CB ARG A 18 7.255 -1.563 -6.523 1.00 0.00 C ATOM 283 CG ARG A 18 8.207 -1.142 -7.632 1.00 0.00 C ATOM 284 CD ARG A 18 8.141 -2.094 -8.816 1.00 0.00 C ATOM 285 NE ARG A 18 7.283 -1.582 -9.882 1.00 0.00 N ATOM 286 CZ ARG A 18 6.775 -2.338 -10.853 1.00 0.00 C ATOM 287 NH1 ARG A 18 7.035 -3.639 -10.896 1.00 0.00 N ATOM 288 NH2 ARG A 18 6.004 -1.792 -11.783 1.00 0.00 N ATOM 0 H ARG A 18 7.367 -0.555 -4.153 1.00 0.00 H new ATOM 0 HA ARG A 18 6.344 0.371 -6.750 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.833 -1.976 -5.696 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.611 -2.362 -6.892 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.960 -0.133 -7.961 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.226 -1.111 -7.246 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.146 -2.258 -9.206 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.767 -3.062 -8.483 1.00 0.00 H new ATOM 0 HE ARG A 18 7.060 -0.587 -9.882 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.627 -4.065 -10.183 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.643 -4.213 -11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.800 -0.793 -11.754 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.615 -2.371 -12.527 1.00 0.00 H new ATOM 302 N SER A 19 4.750 -1.529 -4.590 1.00 0.00 N ATOM 303 CA SER A 19 3.437 -2.052 -4.230 1.00 0.00 C ATOM 304 C SER A 19 3.225 -1.995 -2.720 1.00 0.00 C ATOM 305 O SER A 19 4.098 -1.547 -1.976 1.00 0.00 O ATOM 306 CB SER A 19 3.285 -3.491 -4.726 1.00 0.00 C ATOM 307 OG SER A 19 4.550 -4.094 -4.940 1.00 0.00 O ATOM 0 H SER A 19 5.470 -1.674 -3.883 1.00 0.00 H new ATOM 0 HA SER A 19 2.681 -1.430 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.720 -4.072 -3.997 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.713 -3.501 -5.654 1.00 0.00 H new ATOM 0 HG SER A 19 4.425 -5.014 -5.255 1.00 0.00 H new ATOM 313 N GLY A 20 2.060 -2.454 -2.274 1.00 0.00 N ATOM 314 CA GLY A 20 1.755 -2.447 -0.855 1.00 0.00 C ATOM 315 C GLY A 20 0.409 -3.073 -0.548 1.00 0.00 C ATOM 316 O GLY A 20 -0.447 -3.181 -1.426 1.00 0.00 O ATOM 0 H GLY A 20 1.322 -2.830 -2.869 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.534 -2.986 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.767 -1.420 -0.489 1.00 0.00 H new ATOM 320 N LYS A 21 0.223 -3.486 0.701 1.00 0.00 N ATOM 321 CA LYS A 21 -1.029 -4.107 1.122 1.00 0.00 C ATOM 322 C LYS A 21 -1.349 -3.758 2.572 1.00 0.00 C ATOM 323 O LYS A 21 -0.449 -3.611 3.398 1.00 0.00 O ATOM 324 CB LYS A 21 -0.949 -5.626 0.960 1.00 0.00 C ATOM 325 CG LYS A 21 -0.613 -6.072 -0.454 1.00 0.00 C ATOM 326 CD LYS A 21 0.884 -6.263 -0.638 1.00 0.00 C ATOM 327 CE LYS A 21 1.185 -7.407 -1.593 1.00 0.00 C ATOM 328 NZ LYS A 21 1.042 -6.994 -3.017 1.00 0.00 N ATOM 0 H LYS A 21 0.922 -3.402 1.439 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.827 -3.721 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.195 -6.016 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.903 -6.065 1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.130 -7.006 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.976 -5.331 -1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.325 -5.343 -1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.348 -6.462 0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.199 -7.767 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.511 -8.239 -1.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.256 -7.802 -3.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.068 -6.674 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.703 -6.217 -3.221 1.00 0.00 H new ATOM 342 N CYS A 22 -2.637 -3.628 2.876 1.00 0.00 N ATOM 343 CA CYS A 22 -3.072 -3.298 4.229 1.00 0.00 C ATOM 344 C CYS A 22 -3.595 -4.537 4.950 1.00 0.00 C ATOM 345 O CYS A 22 -4.731 -4.960 4.733 1.00 0.00 O ATOM 346 CB CYS A 22 -4.155 -2.217 4.193 1.00 0.00 C ATOM 347 SG CYS A 22 -4.196 -1.158 5.676 1.00 0.00 S ATOM 0 H CYS A 22 -3.396 -3.746 2.205 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.210 -2.918 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.998 -1.590 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.127 -2.695 4.074 1.00 0.00 H new ATOM 352 N ILE A 23 -2.758 -5.113 5.806 1.00 0.00 N ATOM 353 CA ILE A 23 -3.131 -6.302 6.559 1.00 0.00 C ATOM 354 C ILE A 23 -2.747 -6.163 8.029 1.00 0.00 C ATOM 355 O ILE A 23 -1.880 -5.363 8.379 1.00 0.00 O ATOM 356 CB ILE A 23 -2.462 -7.562 5.980 1.00 0.00 C ATOM 357 CG1 ILE A 23 -2.707 -7.650 4.473 1.00 0.00 C ATOM 358 CG2 ILE A 23 -2.979 -8.810 6.681 1.00 0.00 C ATOM 359 CD1 ILE A 23 -4.163 -7.837 4.107 1.00 0.00 C ATOM 0 H ILE A 23 -1.815 -4.774 5.995 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.213 -6.405 6.478 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.388 -7.494 6.151 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.336 -6.741 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.129 -8.480 4.067 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.495 -9.691 6.259 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.755 -8.748 7.746 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.057 -8.886 6.541 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.262 -7.891 3.023 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.534 -8.760 4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.744 -6.994 4.483 1.00 0.00 H new ATOM 371 N ASN A 24 -3.401 -6.948 8.885 1.00 0.00 N ATOM 372 CA ASN A 24 -3.135 -6.922 10.324 1.00 0.00 C ATOM 373 C ASN A 24 -3.062 -5.500 10.855 1.00 0.00 C ATOM 374 O ASN A 24 -2.359 -5.210 11.822 1.00 0.00 O ATOM 375 CB ASN A 24 -1.844 -7.654 10.630 1.00 0.00 C ATOM 376 CG ASN A 24 -0.610 -6.921 10.137 1.00 0.00 C ATOM 377 OD1 ASN A 24 -0.231 -5.884 10.681 1.00 0.00 O ATOM 378 ND2 ASN A 24 0.024 -7.460 9.101 1.00 0.00 N ATOM 0 H ASN A 24 -4.122 -7.613 8.605 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.964 -7.424 10.823 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.765 -7.802 11.707 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.878 -8.643 10.173 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.860 -7.013 8.726 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.326 -8.321 8.681 1.00 0.00 H new ATOM 385 N ASN A 25 -3.799 -4.631 10.204 1.00 0.00 N ATOM 386 CA ASN A 25 -3.852 -3.219 10.573 1.00 0.00 C ATOM 387 C ASN A 25 -2.526 -2.529 10.269 1.00 0.00 C ATOM 388 O ASN A 25 -2.072 -1.671 11.027 1.00 0.00 O ATOM 389 CB ASN A 25 -4.199 -3.064 12.057 1.00 0.00 C ATOM 390 CG ASN A 25 -5.367 -2.125 12.283 1.00 0.00 C ATOM 391 OD1 ASN A 25 -5.233 -0.907 12.160 1.00 0.00 O ATOM 392 ND2 ASN A 25 -6.523 -2.687 12.615 1.00 0.00 N ATOM 0 H ASN A 25 -4.382 -4.874 9.403 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.633 -2.744 9.979 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.436 -4.042 12.476 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.327 -2.691 12.594 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.345 -2.105 12.779 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.590 -3.701 12.706 1.00 0.00 H new ATOM 399 N ALA A 26 -1.911 -2.910 9.155 1.00 0.00 N ATOM 400 CA ALA A 26 -0.638 -2.331 8.745 1.00 0.00 C ATOM 401 C ALA A 26 -0.484 -2.373 7.229 1.00 0.00 C ATOM 402 O ALA A 26 -0.730 -3.401 6.598 1.00 0.00 O ATOM 403 CB ALA A 26 0.514 -3.062 9.416 1.00 0.00 C ATOM 0 H ALA A 26 -2.275 -3.619 8.519 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.621 -1.287 9.058 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.459 -2.619 9.101 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.417 -2.978 10.498 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.493 -4.114 9.130 1.00 0.00 H new ATOM 409 N CYS A 27 -0.079 -1.248 6.649 1.00 0.00 N ATOM 410 CA CYS A 27 0.106 -1.152 5.211 1.00 0.00 C ATOM 411 C CYS A 27 1.519 -1.574 4.819 1.00 0.00 C ATOM 412 O CYS A 27 2.425 -0.744 4.738 1.00 0.00 O ATOM 413 CB CYS A 27 -0.163 0.281 4.762 1.00 0.00 C ATOM 414 SG CYS A 27 -0.998 0.423 3.148 1.00 0.00 S ATOM 0 H CYS A 27 0.127 -0.388 7.158 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.595 -1.824 4.717 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.773 0.777 5.517 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.785 0.818 4.715 1.00 0.00 H new ATOM 419 N LYS A 28 1.699 -2.869 4.582 1.00 0.00 N ATOM 420 CA LYS A 28 3.002 -3.403 4.203 1.00 0.00 C ATOM 421 C LYS A 28 3.334 -3.056 2.757 1.00 0.00 C ATOM 422 O LYS A 28 2.674 -3.523 1.829 1.00 0.00 O ATOM 423 CB LYS A 28 3.030 -4.920 4.396 1.00 0.00 C ATOM 424 CG LYS A 28 4.371 -5.447 4.878 1.00 0.00 C ATOM 425 CD LYS A 28 4.548 -5.236 6.373 1.00 0.00 C ATOM 426 CE LYS A 28 6.012 -5.059 6.741 1.00 0.00 C ATOM 427 NZ LYS A 28 6.613 -6.321 7.255 1.00 0.00 N ATOM 0 H LYS A 28 0.959 -3.568 4.646 1.00 0.00 H new ATOM 0 HA LYS A 28 3.754 -2.948 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.259 -5.201 5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.777 -5.403 3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.450 -6.509 4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.175 -4.944 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.984 -4.358 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.136 -6.089 6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.568 -4.722 5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.104 -4.279 7.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.612 -6.158 7.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.099 -6.629 8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.548 -7.059 6.525 1.00 0.00 H new ATOM 441 N CYS A 29 4.362 -2.235 2.572 1.00 0.00 N ATOM 442 CA CYS A 29 4.783 -1.826 1.238 1.00 0.00 C ATOM 443 C CYS A 29 5.934 -2.694 0.741 1.00 0.00 C ATOM 444 O CYS A 29 6.610 -3.357 1.527 1.00 0.00 O ATOM 445 CB CYS A 29 5.196 -0.357 1.241 1.00 0.00 C ATOM 446 SG CYS A 29 4.163 0.708 0.183 1.00 0.00 S ATOM 0 H CYS A 29 4.919 -1.840 3.330 1.00 0.00 H new ATOM 0 HA CYS A 29 3.939 -1.955 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.157 0.018 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.233 -0.281 0.913 1.00 0.00 H new ATOM 451 N TYR A 30 6.152 -2.685 -0.570 1.00 0.00 N ATOM 452 CA TYR A 30 7.222 -3.471 -1.172 1.00 0.00 C ATOM 453 C TYR A 30 7.918 -2.684 -2.283 1.00 0.00 C ATOM 454 O TYR A 30 7.265 -2.186 -3.200 1.00 0.00 O ATOM 455 CB TYR A 30 6.665 -4.781 -1.733 1.00 0.00 C ATOM 456 CG TYR A 30 5.906 -5.603 -0.715 1.00 0.00 C ATOM 457 CD1 TYR A 30 4.654 -5.203 -0.266 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.443 -6.777 -0.202 1.00 0.00 C ATOM 459 CE1 TYR A 30 3.958 -5.950 0.665 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.753 -7.530 0.729 1.00 0.00 C ATOM 461 CZ TYR A 30 4.511 -7.112 1.159 1.00 0.00 C ATOM 462 OH TYR A 30 3.821 -7.859 2.087 1.00 0.00 O ATOM 0 H TYR A 30 5.602 -2.142 -1.235 1.00 0.00 H new ATOM 0 HA TYR A 30 7.954 -3.696 -0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 30 6.005 -4.556 -2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.488 -5.377 -2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.217 -4.293 -0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.416 -7.107 -0.536 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.985 -5.625 1.004 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.184 -8.441 1.118 1.00 0.00 H new ATOM 0 HH TYR A 30 4.350 -8.647 2.331 1.00 0.00 H new ATOM 472 N PRO A 31 9.257 -2.559 -2.216 1.00 0.00 N ATOM 473 CA PRO A 31 10.030 -1.826 -3.224 1.00 0.00 C ATOM 474 C PRO A 31 10.150 -2.596 -4.535 1.00 0.00 C ATOM 475 O PRO A 31 9.459 -3.593 -4.747 1.00 0.00 O ATOM 476 CB PRO A 31 11.402 -1.671 -2.568 1.00 0.00 C ATOM 477 CG PRO A 31 11.515 -2.841 -1.654 1.00 0.00 C ATOM 478 CD PRO A 31 10.121 -3.118 -1.158 1.00 0.00 C ATOM 0 HA PRO A 31 9.560 -0.880 -3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.199 -1.670 -3.311 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.476 -0.731 -2.020 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.922 -3.706 -2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.188 -2.624 -0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.949 -4.186 -1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.936 -2.641 -0.196 1.00 0.00 H new ATOM 486 N TYR A 32 11.031 -2.127 -5.412 1.00 0.00 N ATOM 487 CA TYR A 32 11.243 -2.772 -6.703 1.00 0.00 C ATOM 488 C TYR A 32 11.771 -4.191 -6.522 1.00 0.00 C ATOM 489 O TYR A 32 12.548 -4.416 -5.569 1.00 0.00 O ATOM 490 CB TYR A 32 12.219 -1.953 -7.551 1.00 0.00 C ATOM 491 CG TYR A 32 11.717 -1.671 -8.949 1.00 0.00 C ATOM 492 CD1 TYR A 32 11.503 -2.704 -9.852 1.00 0.00 C ATOM 493 CD2 TYR A 32 11.458 -0.371 -9.365 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.045 -2.450 -11.131 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.999 -0.109 -10.642 1.00 0.00 C ATOM 496 CZ TYR A 32 10.794 -1.151 -11.521 1.00 0.00 C ATOM 497 OH TYR A 32 10.338 -0.894 -12.793 1.00 0.00 O ATOM 498 OXT TYR A 32 11.404 -5.067 -7.334 1.00 0.00 O ATOM 0 H TYR A 32 11.610 -1.302 -5.253 1.00 0.00 H new ATOM 0 HA TYR A 32 10.284 -2.825 -7.217 1.00 0.00 H new ATOM 0 HB2 TYR A 32 12.419 -1.007 -7.048 1.00 0.00 H new ATOM 0 HB3 TYR A 32 13.167 -2.486 -7.615 1.00 0.00 H new ATOM 0 HD1 TYR A 32 11.698 -3.722 -9.550 1.00 0.00 H new ATOM 0 HD2 TYR A 32 11.618 0.448 -8.679 1.00 0.00 H new ATOM 0 HE1 TYR A 32 10.884 -3.265 -11.822 1.00 0.00 H new ATOM 0 HE2 TYR A 32 10.802 0.907 -10.950 1.00 0.00 H new ATOM 0 HH TYR A 32 10.210 0.071 -12.906 1.00 0.00 H new