USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 195 hydrogens (14 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 NoAdj-H: A 6 DAL H2 : A 6 DAL N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 162:sc= 1.23 (180deg=1.14) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.935 -7.027 1.321 1.00 0.00 N ATOM 2 CA THR A 1 -4.194 -5.968 2.278 1.00 0.00 C ATOM 3 C THR A 1 -4.055 -4.624 1.576 1.00 0.00 C ATOM 4 O THR A 1 -3.258 -4.488 0.636 1.00 0.00 O ATOM 5 CB THR A 1 -3.236 -6.063 3.516 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.496 -5.002 4.447 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.767 -6.022 3.107 1.00 0.00 C ATOM 0 H1 THR A 1 -3.726 -7.910 1.829 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.772 -7.164 0.719 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.121 -6.768 0.728 1.00 0.00 H new ATOM 0 HA THR A 1 -5.209 -6.074 2.660 1.00 0.00 H new ATOM 0 HB THR A 1 -3.435 -7.024 3.991 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.889 -5.082 5.212 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.140 -6.091 3.996 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.550 -6.860 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.560 -5.086 2.588 1.00 0.00 H new ATOM 17 N CYS A 2 -4.842 -3.658 1.987 1.00 0.00 N ATOM 18 CA CYS A 2 -4.802 -2.347 1.399 1.00 0.00 C ATOM 19 C CYS A 2 -4.363 -1.323 2.422 1.00 0.00 C ATOM 20 O CYS A 2 -5.044 -1.091 3.432 1.00 0.00 O ATOM 21 CB CYS A 2 -6.162 -1.960 0.813 1.00 0.00 C ATOM 22 SG CYS A 2 -6.770 -3.064 -0.513 1.00 0.00 S ATOM 0 H CYS A 2 -5.525 -3.762 2.737 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.077 -2.368 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.897 -1.943 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.097 -0.945 0.420 1.00 0.00 H new ATOM 27 N VAL A 3 -3.216 -0.755 2.202 1.00 0.00 N ATOM 28 CA VAL A 3 -2.721 0.300 3.051 1.00 0.00 C ATOM 29 C VAL A 3 -3.147 1.625 2.443 1.00 0.00 C ATOM 30 O VAL A 3 -3.041 1.819 1.225 1.00 0.00 O ATOM 31 CB VAL A 3 -1.176 0.230 3.261 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.802 -1.021 4.040 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.435 0.243 1.937 1.00 0.00 C ATOM 0 H VAL A 3 -2.594 -1.005 1.433 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.148 0.188 4.048 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.883 1.113 3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.279 -1.054 4.178 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.291 -1.003 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.125 -1.904 3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.638 0.193 2.120 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.741 -0.616 1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.669 1.161 1.398 1.00 0.00 H new ATOM 43 N GLU A 4 -3.677 2.494 3.251 1.00 0.00 N ATOM 44 CA GLU A 4 -4.240 3.722 2.758 1.00 0.00 C ATOM 45 C GLU A 4 -3.433 4.906 3.241 1.00 0.00 C ATOM 46 O GLU A 4 -3.476 5.258 4.414 1.00 0.00 O ATOM 47 CB GLU A 4 -5.687 3.837 3.235 1.00 0.00 C ATOM 48 CG GLU A 4 -6.545 2.634 2.867 1.00 0.00 C ATOM 49 CD GLU A 4 -7.915 2.697 3.468 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.813 3.326 2.871 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.126 2.114 4.552 1.00 0.00 O ATOM 0 H GLU A 4 -3.733 2.377 4.263 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.216 3.717 1.668 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.695 3.962 4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.132 4.735 2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.631 2.572 1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.048 1.723 3.200 1.00 0.00 H new ATOM 58 N CYS A 5 -2.681 5.494 2.366 1.00 0.00 N ATOM 59 CA CYS A 5 -1.906 6.650 2.711 1.00 0.00 C ATOM 60 C CYS A 5 -2.442 7.871 1.981 1.00 0.00 C ATOM 61 O CYS A 5 -2.258 8.021 0.784 1.00 0.00 O ATOM 62 CB CYS A 5 -0.391 6.422 2.459 1.00 0.00 C ATOM 63 SG CYS A 5 0.071 5.913 0.759 1.00 0.00 S ATOM 0 H CYS A 5 -2.585 5.191 1.397 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.006 6.832 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.140 7.343 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.037 5.660 3.154 1.00 0.00 H new HETATM 68 N DAL A 6 -3.209 8.678 2.700 1.00 0.00 N HETATM 69 CA DAL A 6 -3.755 9.930 2.175 1.00 0.00 C HETATM 70 CB DAL A 6 -4.592 10.663 3.220 1.00 0.00 C HETATM 71 C DAL A 6 -4.502 9.789 0.809 1.00 0.00 C HETATM 72 O DAL A 6 -4.172 10.513 -0.137 1.00 0.00 O HETATM 0 HB3 DAL A 6 -5.423 10.030 3.530 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -3.971 10.896 4.085 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -4.980 11.588 2.792 1.00 0.00 H new HETATM 0 HA DAL A 6 -2.887 10.549 1.949 1.00 0.00 H new HETATM 0 H DAL A 6 -3.409 8.397 3.660 1.00 0.00 H new HETATM 78 N DPR A 7 -5.490 8.862 0.648 1.00 0.00 N HETATM 79 CA DPR A 7 -6.191 8.721 -0.622 1.00 0.00 C HETATM 80 CB DPR A 7 -7.538 8.144 -0.194 1.00 0.00 C HETATM 81 CG DPR A 7 -7.210 7.276 0.973 1.00 0.00 C HETATM 82 CD DPR A 7 -6.029 7.918 1.665 1.00 0.00 C HETATM 83 C DPR A 7 -5.485 7.757 -1.583 1.00 0.00 C HETATM 84 O DPR A 7 -6.028 7.404 -2.623 1.00 0.00 O HETATM 0 HG3 DPR A 7 -8.061 7.198 1.650 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.967 6.264 0.648 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -5.285 7.177 1.956 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -6.332 8.439 2.573 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -8.240 8.932 0.080 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.000 7.572 -0.999 1.00 0.00 H new HETATM 0 HA DPR A 7 -6.252 9.664 -1.166 1.00 0.00 H new ATOM 92 N VAL A 8 -4.276 7.358 -1.252 1.00 0.00 N ATOM 93 CA VAL A 8 -3.568 6.380 -2.040 1.00 0.00 C ATOM 94 C VAL A 8 -3.723 5.025 -1.363 1.00 0.00 C ATOM 95 O VAL A 8 -3.249 4.827 -0.245 1.00 0.00 O ATOM 96 CB VAL A 8 -2.059 6.733 -2.190 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.326 5.686 -3.024 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.890 8.117 -2.809 1.00 0.00 C ATOM 0 H VAL A 8 -3.763 7.699 -0.439 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.990 6.363 -3.045 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.619 6.739 -1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.275 5.961 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.408 4.713 -2.540 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.771 5.636 -4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.829 8.345 -2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.356 8.134 -3.794 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.365 8.862 -2.170 1.00 0.00 H new ATOM 108 N LYS A 9 -4.441 4.126 -1.995 1.00 0.00 N ATOM 109 CA LYS A 9 -4.656 2.818 -1.435 1.00 0.00 C ATOM 110 C LYS A 9 -3.805 1.810 -2.165 1.00 0.00 C ATOM 111 O LYS A 9 -4.019 1.545 -3.348 1.00 0.00 O ATOM 112 CB LYS A 9 -6.126 2.398 -1.534 1.00 0.00 C ATOM 113 CG LYS A 9 -7.122 3.376 -0.922 1.00 0.00 C ATOM 114 CD LYS A 9 -8.534 2.783 -0.869 1.00 0.00 C ATOM 115 CE LYS A 9 -9.031 2.333 -2.243 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.395 1.770 -2.182 1.00 0.00 N ATOM 0 H LYS A 9 -4.886 4.280 -2.900 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.380 2.856 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.377 2.258 -2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.245 1.430 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.800 3.642 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.135 4.296 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.542 1.933 -0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.221 3.525 -0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.019 3.181 -2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.348 1.586 -2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.693 1.478 -3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.402 0.945 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.052 2.490 -1.820 1.00 0.00 H new ATOM 130 N VAL A 10 -2.838 1.277 -1.490 1.00 0.00 N ATOM 131 CA VAL A 10 -1.984 0.278 -2.073 1.00 0.00 C ATOM 132 C VAL A 10 -2.441 -1.091 -1.613 1.00 0.00 C ATOM 133 O VAL A 10 -2.360 -1.422 -0.422 1.00 0.00 O ATOM 134 CB VAL A 10 -0.491 0.494 -1.717 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.375 -0.608 -2.313 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.019 1.854 -2.209 1.00 0.00 C ATOM 0 H VAL A 10 -2.614 1.516 -0.524 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.062 0.358 -3.157 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.394 0.458 -0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.418 -0.434 -2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.057 -1.573 -1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.270 -0.606 -3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.031 1.990 -1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.137 1.911 -3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.613 2.637 -1.738 1.00 0.00 H new ATOM 146 N CYS A 11 -2.964 -1.847 -2.526 1.00 0.00 N ATOM 147 CA CYS A 11 -3.445 -3.167 -2.230 1.00 0.00 C ATOM 148 C CYS A 11 -2.468 -4.206 -2.744 1.00 0.00 C ATOM 149 O CYS A 11 -2.191 -4.275 -3.938 1.00 0.00 O ATOM 150 CB CYS A 11 -4.837 -3.378 -2.834 1.00 0.00 C ATOM 151 SG CYS A 11 -6.102 -2.203 -2.224 1.00 0.00 S ATOM 0 H CYS A 11 -3.072 -1.569 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.527 -3.278 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.768 -3.290 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.166 -4.394 -2.617 1.00 0.00 H new ATOM 156 N ARG A 12 -1.920 -4.976 -1.847 1.00 0.00 N ATOM 157 CA ARG A 12 -0.989 -6.019 -2.199 1.00 0.00 C ATOM 158 C ARG A 12 -1.204 -7.154 -1.194 1.00 0.00 C ATOM 159 O ARG A 12 -1.504 -6.876 -0.025 1.00 0.00 O ATOM 160 CB ARG A 12 0.458 -5.476 -2.103 1.00 0.00 C ATOM 161 CG ARG A 12 1.522 -6.325 -2.797 1.00 0.00 C ATOM 162 CD ARG A 12 1.335 -6.322 -4.313 1.00 0.00 C ATOM 163 NE ARG A 12 1.503 -4.981 -4.885 1.00 0.00 N ATOM 164 CZ ARG A 12 0.777 -4.458 -5.884 1.00 0.00 C ATOM 165 NH1 ARG A 12 -0.198 -5.161 -6.461 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.053 -3.243 -6.321 1.00 0.00 N ATOM 0 H ARG A 12 -2.105 -4.901 -0.847 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.146 -6.372 -3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.481 -4.473 -2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.723 -5.380 -1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.513 -5.943 -2.550 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.473 -7.348 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.054 -7.003 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.341 -6.698 -4.556 1.00 0.00 H new ATOM 0 HE ARG A 12 2.237 -4.395 -4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.400 -6.109 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.742 -4.751 -7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.813 -2.710 -5.899 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.506 -2.838 -7.080 1.00 0.00 H new ATOM 180 N PRO A 13 -1.129 -8.440 -1.614 1.00 0.00 N ATOM 181 CA PRO A 13 -1.296 -9.583 -0.695 1.00 0.00 C ATOM 182 C PRO A 13 -0.212 -9.630 0.381 1.00 0.00 C ATOM 183 O PRO A 13 -0.428 -10.148 1.478 1.00 0.00 O ATOM 184 CB PRO A 13 -1.201 -10.814 -1.611 1.00 0.00 C ATOM 185 CG PRO A 13 -0.532 -10.327 -2.849 1.00 0.00 C ATOM 186 CD PRO A 13 -0.944 -8.895 -3.007 1.00 0.00 C ATOM 0 HA PRO A 13 -2.237 -9.522 -0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.626 -11.612 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.189 -11.219 -1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.551 -10.414 -2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.835 -10.917 -3.714 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.182 -8.311 -3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.863 -8.802 -3.586 1.00 0.00 H new ATOM 194 N ASP A 14 0.930 -9.070 0.068 1.00 0.00 N ATOM 195 CA ASP A 14 2.039 -9.040 0.989 1.00 0.00 C ATOM 196 C ASP A 14 2.102 -7.672 1.645 1.00 0.00 C ATOM 197 O ASP A 14 2.314 -6.660 0.962 1.00 0.00 O ATOM 198 CB ASP A 14 3.357 -9.343 0.277 1.00 0.00 C ATOM 199 CG ASP A 14 3.365 -10.683 -0.414 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.301 -10.723 -1.662 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.418 -11.716 0.269 1.00 0.00 O ATOM 0 H ASP A 14 1.117 -8.623 -0.830 1.00 0.00 H new ATOM 0 HA ASP A 14 1.887 -9.808 1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.554 -8.562 -0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.170 -9.311 1.002 1.00 0.00 H new ATOM 206 N PRO A 15 1.909 -7.610 2.976 1.00 0.00 N ATOM 207 CA PRO A 15 1.863 -6.344 3.730 1.00 0.00 C ATOM 208 C PRO A 15 3.164 -5.541 3.661 1.00 0.00 C ATOM 209 O PRO A 15 3.135 -4.314 3.579 1.00 0.00 O ATOM 210 CB PRO A 15 1.579 -6.783 5.174 1.00 0.00 C ATOM 211 CG PRO A 15 1.972 -8.219 5.224 1.00 0.00 C ATOM 212 CD PRO A 15 1.695 -8.775 3.863 1.00 0.00 C ATOM 0 HA PRO A 15 1.110 -5.674 3.315 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.154 -6.191 5.887 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.527 -6.653 5.427 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.026 -8.325 5.481 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.403 -8.752 5.986 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.368 -9.597 3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.679 -9.161 3.784 1.00 0.00 H new ATOM 220 N GLU A 16 4.292 -6.233 3.677 1.00 0.00 N ATOM 221 CA GLU A 16 5.593 -5.574 3.639 1.00 0.00 C ATOM 222 C GLU A 16 5.761 -4.857 2.292 1.00 0.00 C ATOM 223 O GLU A 16 6.185 -3.691 2.228 1.00 0.00 O ATOM 224 CB GLU A 16 6.712 -6.596 3.826 1.00 0.00 C ATOM 225 CG GLU A 16 6.539 -7.534 5.021 1.00 0.00 C ATOM 226 CD GLU A 16 6.425 -6.825 6.339 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.451 -6.407 6.906 1.00 0.00 O ATOM 228 OE2 GLU A 16 5.303 -6.671 6.843 1.00 0.00 O ATOM 0 H GLU A 16 4.336 -7.251 3.716 1.00 0.00 H new ATOM 0 HA GLU A 16 5.648 -4.847 4.449 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.789 -7.197 2.920 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.656 -6.062 3.936 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.647 -8.141 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.387 -8.218 5.059 1.00 0.00 H new ATOM 235 N GLU A 17 5.370 -5.557 1.230 1.00 0.00 N ATOM 236 CA GLU A 17 5.408 -5.027 -0.128 1.00 0.00 C ATOM 237 C GLU A 17 4.515 -3.793 -0.229 1.00 0.00 C ATOM 238 O GLU A 17 4.944 -2.747 -0.718 1.00 0.00 O ATOM 239 CB GLU A 17 4.925 -6.090 -1.113 1.00 0.00 C ATOM 240 CG GLU A 17 5.796 -7.334 -1.182 1.00 0.00 C ATOM 241 CD GLU A 17 7.143 -7.067 -1.791 1.00 0.00 C ATOM 242 OE1 GLU A 17 8.149 -7.030 -1.061 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.220 -6.849 -3.015 1.00 0.00 O ATOM 0 H GLU A 17 5.017 -6.512 1.289 1.00 0.00 H new ATOM 0 HA GLU A 17 6.434 -4.749 -0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.913 -6.387 -0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.869 -5.646 -2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.929 -7.735 -0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.284 -8.099 -1.765 1.00 0.00 H new ATOM 250 N ALA A 18 3.292 -3.922 0.290 1.00 0.00 N ATOM 251 CA ALA A 18 2.311 -2.840 0.289 1.00 0.00 C ATOM 252 C ALA A 18 2.857 -1.609 0.997 1.00 0.00 C ATOM 253 O ALA A 18 2.749 -0.504 0.495 1.00 0.00 O ATOM 254 CB ALA A 18 1.016 -3.291 0.957 1.00 0.00 C ATOM 0 H ALA A 18 2.956 -4.782 0.723 1.00 0.00 H new ATOM 0 HA ALA A 18 2.103 -2.579 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.297 -2.472 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.604 -4.142 0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.220 -3.582 1.987 1.00 0.00 H new ATOM 260 N ARG A 19 3.473 -1.830 2.144 1.00 0.00 N ATOM 261 CA ARG A 19 4.060 -0.771 2.957 1.00 0.00 C ATOM 262 C ARG A 19 5.142 -0.025 2.175 1.00 0.00 C ATOM 263 O ARG A 19 5.185 1.234 2.160 1.00 0.00 O ATOM 264 CB ARG A 19 4.655 -1.396 4.209 1.00 0.00 C ATOM 265 CG ARG A 19 5.245 -0.424 5.214 1.00 0.00 C ATOM 266 CD ARG A 19 5.681 -1.168 6.459 1.00 0.00 C ATOM 267 NE ARG A 19 4.541 -1.863 7.083 1.00 0.00 N ATOM 268 CZ ARG A 19 4.470 -3.182 7.319 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.511 -3.963 7.077 1.00 0.00 N ATOM 270 NH2 ARG A 19 3.361 -3.707 7.824 1.00 0.00 N ATOM 0 H ARG A 19 3.583 -2.761 2.546 1.00 0.00 H new ATOM 0 HA ARG A 19 3.288 -0.051 3.229 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.879 -1.978 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.434 -2.096 3.908 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.096 0.095 4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.508 0.336 5.474 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.456 -1.890 6.203 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.119 -0.468 7.171 1.00 0.00 H new ATOM 0 HE ARG A 19 3.740 -1.295 7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.374 -3.563 6.709 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.450 -4.965 7.259 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.562 -3.108 8.033 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.307 -4.710 8.003 1.00 0.00 H new ATOM 284 N ARG A 20 6.006 -0.790 1.522 1.00 0.00 N ATOM 285 CA ARG A 20 7.083 -0.219 0.733 1.00 0.00 C ATOM 286 C ARG A 20 6.520 0.627 -0.402 1.00 0.00 C ATOM 287 O ARG A 20 6.917 1.786 -0.581 1.00 0.00 O ATOM 288 CB ARG A 20 7.977 -1.306 0.155 1.00 0.00 C ATOM 289 CG ARG A 20 9.160 -0.764 -0.638 1.00 0.00 C ATOM 290 CD ARG A 20 9.882 -1.871 -1.364 1.00 0.00 C ATOM 291 NE ARG A 20 9.007 -2.492 -2.367 1.00 0.00 N ATOM 292 CZ ARG A 20 8.675 -3.783 -2.404 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.202 -4.632 -1.528 1.00 0.00 N ATOM 294 NH2 ARG A 20 7.824 -4.229 -3.326 1.00 0.00 N ATOM 0 H ARG A 20 5.980 -1.810 1.525 1.00 0.00 H new ATOM 0 HA ARG A 20 7.679 0.410 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.350 -1.929 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.381 -1.950 -0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.811 -0.022 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.851 -0.256 0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.774 -1.473 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.216 -2.624 -0.650 1.00 0.00 H new ATOM 0 HE ARG A 20 8.623 -1.888 -3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.861 -4.296 -0.826 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.947 -5.619 -1.558 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.424 -3.583 -4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.572 -5.217 -3.352 1.00 0.00 H new ATOM 308 N GLU A 21 5.583 0.048 -1.146 1.00 0.00 N ATOM 309 CA GLU A 21 4.953 0.719 -2.274 1.00 0.00 C ATOM 310 C GLU A 21 4.198 1.966 -1.821 1.00 0.00 C ATOM 311 O GLU A 21 4.228 2.997 -2.499 1.00 0.00 O ATOM 312 CB GLU A 21 4.024 -0.232 -3.026 1.00 0.00 C ATOM 313 CG GLU A 21 4.730 -1.396 -3.705 1.00 0.00 C ATOM 314 CD GLU A 21 3.779 -2.276 -4.477 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.578 -3.443 -4.106 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.198 -1.801 -5.493 1.00 0.00 O ATOM 0 H GLU A 21 5.240 -0.899 -0.983 1.00 0.00 H new ATOM 0 HA GLU A 21 5.743 1.033 -2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.287 -0.628 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.477 0.335 -3.780 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.493 -1.010 -4.381 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.244 -1.994 -2.953 1.00 0.00 H new ATOM 323 N ALA A 22 3.551 1.871 -0.665 1.00 0.00 N ATOM 324 CA ALA A 22 2.825 2.985 -0.083 1.00 0.00 C ATOM 325 C ALA A 22 3.741 4.155 0.150 1.00 0.00 C ATOM 326 O ALA A 22 3.507 5.228 -0.366 1.00 0.00 O ATOM 327 CB ALA A 22 2.157 2.583 1.219 1.00 0.00 C ATOM 0 H ALA A 22 3.517 1.018 -0.107 1.00 0.00 H new ATOM 0 HA ALA A 22 2.051 3.280 -0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.621 3.438 1.632 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.455 1.770 1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.914 2.252 1.930 1.00 0.00 H new ATOM 333 N GLU A 23 4.826 3.939 0.870 1.00 0.00 N ATOM 334 CA GLU A 23 5.731 5.041 1.176 1.00 0.00 C ATOM 335 C GLU A 23 6.589 5.473 -0.007 1.00 0.00 C ATOM 336 O GLU A 23 7.258 6.512 0.040 1.00 0.00 O ATOM 337 CB GLU A 23 6.534 4.806 2.436 1.00 0.00 C ATOM 338 CG GLU A 23 5.642 4.707 3.654 1.00 0.00 C ATOM 339 CD GLU A 23 6.398 4.649 4.942 1.00 0.00 C ATOM 340 OE1 GLU A 23 6.536 5.703 5.617 1.00 0.00 O ATOM 341 OE2 GLU A 23 6.833 3.547 5.335 1.00 0.00 O ATOM 0 H GLU A 23 5.102 3.033 1.249 1.00 0.00 H new ATOM 0 HA GLU A 23 5.087 5.895 1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.114 3.889 2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.247 5.620 2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.971 5.566 3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.019 3.817 3.567 1.00 0.00 H new ATOM 348 N GLU A 24 6.563 4.685 -1.062 1.00 0.00 N ATOM 349 CA GLU A 24 7.236 5.037 -2.296 1.00 0.00 C ATOM 350 C GLU A 24 6.426 6.135 -3.001 1.00 0.00 C ATOM 351 O GLU A 24 6.960 6.954 -3.746 1.00 0.00 O ATOM 352 CB GLU A 24 7.382 3.806 -3.200 1.00 0.00 C ATOM 353 CG GLU A 24 8.231 4.035 -4.437 1.00 0.00 C ATOM 354 CD GLU A 24 9.652 4.408 -4.094 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.462 3.509 -3.827 1.00 0.00 O ATOM 356 OE2 GLU A 24 9.987 5.607 -4.080 1.00 0.00 O ATOM 0 H GLU A 24 6.078 3.788 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 24 8.238 5.406 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.819 2.994 -2.619 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.390 3.478 -3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.232 3.132 -5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.785 4.826 -5.040 1.00 0.00 H new ATOM 363 N ARG A 25 5.140 6.149 -2.748 1.00 0.00 N ATOM 364 CA ARG A 25 4.282 7.179 -3.283 1.00 0.00 C ATOM 365 C ARG A 25 4.016 8.243 -2.212 1.00 0.00 C ATOM 366 O ARG A 25 4.078 9.442 -2.479 1.00 0.00 O ATOM 367 CB ARG A 25 2.962 6.574 -3.793 1.00 0.00 C ATOM 368 CG ARG A 25 1.984 7.592 -4.377 1.00 0.00 C ATOM 369 CD ARG A 25 2.566 8.319 -5.585 1.00 0.00 C ATOM 370 NE ARG A 25 1.633 9.317 -6.116 1.00 0.00 N ATOM 371 CZ ARG A 25 1.774 9.982 -7.276 1.00 0.00 C ATOM 372 NH1 ARG A 25 2.832 9.771 -8.047 1.00 0.00 N ATOM 373 NH2 ARG A 25 0.845 10.848 -7.663 1.00 0.00 N ATOM 0 H ARG A 25 4.662 5.456 -2.172 1.00 0.00 H new ATOM 0 HA ARG A 25 4.782 7.652 -4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.189 5.828 -4.555 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.475 6.051 -2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.064 7.085 -4.668 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.718 8.320 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.499 8.807 -5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.808 7.596 -6.364 1.00 0.00 H new ATOM 0 HE ARG A 25 0.805 9.525 -5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.546 9.100 -7.761 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.932 10.279 -8.926 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.024 11.009 -7.080 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.953 11.352 -8.543 1.00 0.00 H new ATOM 387 N CYS A 26 3.731 7.791 -1.023 1.00 0.00 N ATOM 388 CA CYS A 26 3.426 8.651 0.094 1.00 0.00 C ATOM 389 C CYS A 26 4.665 8.834 0.968 1.00 0.00 C ATOM 390 O CYS A 26 4.907 8.063 1.905 1.00 0.00 O ATOM 391 CB CYS A 26 2.284 8.033 0.910 1.00 0.00 C ATOM 392 SG CYS A 26 0.811 7.616 -0.091 1.00 0.00 S ATOM 0 H CYS A 26 3.703 6.797 -0.795 1.00 0.00 H new ATOM 0 HA CYS A 26 3.117 9.630 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.647 7.130 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.993 8.729 1.697 1.00 0.00 H new HETATM 397 N NH2 A 27 5.453 9.831 0.664 1.00 0.00 N TER 400 NH2 A 27