USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 1 ASP N :NH3+ 177:sc= 0.28 (180deg=0.279) USER MOD Single : A 2 HIS :FLIP no HD1:sc= -0.547 F(o=-1.4,f=-0.55) USER MOD Single : A 7 ASN :FLIP amide:sc= -2.97! C(o=-3.7!,f=-3!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -130:sc= -0.191 USER MOD Single : A 15 THR OG1 : rot 14:sc= 0.64 USER MOD Single : A 17 SER OG : rot 24:sc= 1.07 USER MOD Single : A 18 SER OG : rot 38:sc= 0.358 USER MOD Single : A 24 ASN : amide:sc=-0.00732 X(o=-0.0073,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.570 7.288 1.394 1.00 0.00 N ATOM 2 CA ASP A 1 -10.365 6.748 0.700 1.00 0.00 C ATOM 3 C ASP A 1 -9.331 6.272 1.727 1.00 0.00 C ATOM 4 O ASP A 1 -9.069 6.934 2.710 1.00 0.00 O ATOM 5 CB ASP A 1 -9.814 7.923 -0.108 1.00 0.00 C ATOM 6 CG ASP A 1 -10.753 8.225 -1.277 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.796 7.597 -1.351 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.414 9.080 -2.079 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.242 7.654 0.689 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.023 6.530 1.943 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.286 8.057 2.034 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.602 5.893 0.067 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.716 8.802 0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.817 7.686 -0.480 1.00 0.00 H new ATOM 15 N HIS A 2 -8.745 5.128 1.504 1.00 0.00 N ATOM 16 CA HIS A 2 -7.729 4.609 2.466 1.00 0.00 C ATOM 17 C HIS A 2 -6.326 4.709 1.856 1.00 0.00 C ATOM 18 O HIS A 2 -5.791 3.744 1.349 1.00 0.00 O ATOM 19 CB HIS A 2 -8.114 3.146 2.693 1.00 0.00 C ATOM 20 CG HIS A 2 -9.522 3.069 3.219 1.00 0.00 C ATOM 21 ND1 HIS A 2 -10.673 2.530 2.696 1.00 0.00 N flip ATOM 22 CD2 HIS A 2 -9.877 3.599 4.449 1.00 0.00 C flip ATOM 23 CE1 HIS A 2 -11.725 2.721 3.587 1.00 0.00 C flip ATOM 24 NE2 HIS A 2 -11.191 3.368 4.626 1.00 0.00 N flip ATOM 0 H HIS A 2 -8.925 4.529 0.698 1.00 0.00 H new ATOM 0 HA HIS A 2 -7.711 5.175 3.397 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.033 2.589 1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.425 2.684 3.400 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.219 4.105 5.140 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -12.753 2.412 3.464 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -11.715 3.653 5.453 1.00 0.00 H new ATOM 32 N VAL A 3 -5.727 5.870 1.897 1.00 0.00 N ATOM 33 CA VAL A 3 -4.361 6.027 1.313 1.00 0.00 C ATOM 34 C VAL A 3 -3.323 5.302 2.170 1.00 0.00 C ATOM 35 O VAL A 3 -3.470 5.170 3.369 1.00 0.00 O ATOM 36 CB VAL A 3 -4.094 7.533 1.317 1.00 0.00 C ATOM 37 CG1 VAL A 3 -5.304 8.276 0.748 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.838 8.000 2.750 1.00 0.00 C ATOM 0 H VAL A 3 -6.123 6.715 2.309 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.297 5.602 0.312 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.220 7.745 0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.108 9.348 0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.486 7.945 -0.275 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.181 8.064 1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.648 9.073 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.712 7.784 3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.972 7.476 3.154 1.00 0.00 H new ATOM 48 N CYS A 4 -2.269 4.831 1.559 1.00 0.00 N ATOM 49 CA CYS A 4 -1.212 4.117 2.330 1.00 0.00 C ATOM 50 C CYS A 4 0.003 5.025 2.529 1.00 0.00 C ATOM 51 O CYS A 4 0.278 5.484 3.621 1.00 0.00 O ATOM 52 CB CYS A 4 -0.838 2.914 1.467 1.00 0.00 C ATOM 53 SG CYS A 4 -2.292 1.871 1.216 1.00 0.00 S ATOM 0 H CYS A 4 -2.095 4.910 0.557 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.555 3.821 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.449 3.250 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.046 2.341 1.948 1.00 0.00 H new ATOM 58 N ASP A 5 0.733 5.286 1.479 1.00 0.00 N ATOM 59 CA ASP A 5 1.933 6.164 1.600 1.00 0.00 C ATOM 60 C ASP A 5 1.810 7.358 0.648 1.00 0.00 C ATOM 61 O ASP A 5 2.761 7.750 0.002 1.00 0.00 O ATOM 62 CB ASP A 5 3.111 5.274 1.201 1.00 0.00 C ATOM 63 CG ASP A 5 4.424 6.026 1.436 1.00 0.00 C ATOM 64 OD1 ASP A 5 4.697 6.358 2.578 1.00 0.00 O ATOM 65 OD2 ASP A 5 5.132 6.257 0.470 1.00 0.00 O ATOM 0 H ASP A 5 0.550 4.929 0.541 1.00 0.00 H new ATOM 0 HA ASP A 5 2.052 6.572 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.098 4.353 1.784 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.026 4.989 0.152 1.00 0.00 H new ATOM 70 N ASP A 6 0.640 7.938 0.563 1.00 0.00 N ATOM 71 CA ASP A 6 0.431 9.113 -0.340 1.00 0.00 C ATOM 72 C ASP A 6 0.388 8.677 -1.811 1.00 0.00 C ATOM 73 O ASP A 6 0.148 9.477 -2.693 1.00 0.00 O ATOM 74 CB ASP A 6 1.623 10.042 -0.094 1.00 0.00 C ATOM 75 CG ASP A 6 1.217 11.484 -0.409 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.412 11.668 -1.308 1.00 0.00 O ATOM 77 OD2 ASP A 6 1.714 12.378 0.255 1.00 0.00 O ATOM 0 H ASP A 6 -0.187 7.646 1.084 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.519 9.606 -0.133 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.952 9.963 0.942 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.465 9.745 -0.719 1.00 0.00 H new ATOM 82 N ASN A 7 0.611 7.421 -2.085 1.00 0.00 N ATOM 83 CA ASN A 7 0.570 6.956 -3.503 1.00 0.00 C ATOM 84 C ASN A 7 -0.441 5.816 -3.654 1.00 0.00 C ATOM 85 O ASN A 7 -0.454 5.109 -4.644 1.00 0.00 O ATOM 86 CB ASN A 7 1.993 6.476 -3.811 1.00 0.00 C ATOM 87 CG ASN A 7 2.220 5.091 -3.203 1.00 0.00 C ATOM 88 OD1 ASN A 7 2.743 4.994 -2.014 1.00 0.00 O flip ATOM 89 ND2 ASN A 7 1.918 4.088 -3.819 1.00 0.00 N flip ATOM 0 H ASN A 7 0.819 6.700 -1.394 1.00 0.00 H new ATOM 0 HA ASN A 7 0.258 7.743 -4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.148 6.439 -4.889 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.719 7.182 -3.409 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.508 4.165 -4.750 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.074 3.169 -3.405 1.00 0.00 H new ATOM 96 N PHE A 8 -1.291 5.637 -2.682 1.00 0.00 N ATOM 97 CA PHE A 8 -2.307 4.550 -2.765 1.00 0.00 C ATOM 98 C PHE A 8 -3.643 5.042 -2.202 1.00 0.00 C ATOM 99 O PHE A 8 -3.782 6.192 -1.833 1.00 0.00 O ATOM 100 CB PHE A 8 -1.744 3.417 -1.907 1.00 0.00 C ATOM 101 CG PHE A 8 -1.209 2.325 -2.801 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.086 1.585 -3.604 1.00 0.00 C ATOM 103 CD2 PHE A 8 0.163 2.054 -2.828 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.589 0.572 -4.433 1.00 0.00 C ATOM 105 CE2 PHE A 8 0.661 1.042 -3.657 1.00 0.00 C ATOM 106 CZ PHE A 8 -0.216 0.301 -4.460 1.00 0.00 C ATOM 0 H PHE A 8 -1.326 6.198 -1.831 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.492 4.228 -3.790 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.950 3.795 -1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.522 3.019 -1.255 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.145 1.796 -3.584 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.838 2.626 -2.209 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.265 -0.000 -5.051 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.720 0.833 -3.678 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.168 -0.480 -5.100 1.00 0.00 H new ATOM 116 N SER A 9 -4.628 4.188 -2.134 1.00 0.00 N ATOM 117 CA SER A 9 -5.948 4.627 -1.594 1.00 0.00 C ATOM 118 C SER A 9 -6.823 3.421 -1.251 1.00 0.00 C ATOM 119 O SER A 9 -7.476 3.393 -0.227 1.00 0.00 O ATOM 120 CB SER A 9 -6.583 5.440 -2.719 1.00 0.00 C ATOM 121 OG SER A 9 -7.994 5.454 -2.549 1.00 0.00 O ATOM 0 H SER A 9 -4.578 3.212 -2.426 1.00 0.00 H new ATOM 0 HA SER A 9 -5.839 5.205 -0.676 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.194 6.458 -2.712 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.326 5.007 -3.686 1.00 0.00 H new ATOM 0 HG SER A 9 -8.405 5.977 -3.269 1.00 0.00 H new ATOM 127 N CYS A 10 -6.851 2.430 -2.100 1.00 0.00 N ATOM 128 CA CYS A 10 -7.702 1.237 -1.817 1.00 0.00 C ATOM 129 C CYS A 10 -9.063 1.709 -1.299 1.00 0.00 C ATOM 130 O CYS A 10 -9.265 1.839 -0.108 1.00 0.00 O ATOM 131 CB CYS A 10 -6.967 0.431 -0.734 1.00 0.00 C ATOM 132 SG CYS A 10 -5.167 0.538 -0.959 1.00 0.00 S ATOM 0 H CYS A 10 -6.325 2.394 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.868 0.629 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.238 0.808 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.282 -0.612 -0.774 1.00 0.00 H new ATOM 137 N PRO A 11 -9.946 1.973 -2.222 1.00 0.00 N ATOM 138 CA PRO A 11 -11.302 2.466 -1.867 1.00 0.00 C ATOM 139 C PRO A 11 -12.115 1.385 -1.152 1.00 0.00 C ATOM 140 O PRO A 11 -12.681 1.618 -0.102 1.00 0.00 O ATOM 141 CB PRO A 11 -11.916 2.819 -3.220 1.00 0.00 C ATOM 142 CG PRO A 11 -11.170 1.980 -4.207 1.00 0.00 C ATOM 143 CD PRO A 11 -9.772 1.832 -3.670 1.00 0.00 C ATOM 0 HA PRO A 11 -11.280 3.311 -1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.983 2.599 -3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.806 3.881 -3.440 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.645 1.006 -4.326 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.161 2.452 -5.189 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.342 0.865 -3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.105 2.595 -4.071 1.00 0.00 H new ATOM 151 N ALA A 12 -12.182 0.206 -1.702 1.00 0.00 N ATOM 152 CA ALA A 12 -12.964 -0.873 -1.035 1.00 0.00 C ATOM 153 C ALA A 12 -12.471 -1.061 0.399 1.00 0.00 C ATOM 154 O ALA A 12 -13.204 -1.491 1.269 1.00 0.00 O ATOM 155 CB ALA A 12 -12.700 -2.129 -1.866 1.00 0.00 C ATOM 0 H ALA A 12 -11.733 -0.057 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.028 -0.643 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.244 -2.970 -1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.036 -1.965 -2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.632 -2.348 -1.865 1.00 0.00 H new ATOM 161 N GLY A 13 -11.233 -0.745 0.651 1.00 0.00 N ATOM 162 CA GLY A 13 -10.685 -0.904 2.024 1.00 0.00 C ATOM 163 C GLY A 13 -9.401 -1.727 1.956 1.00 0.00 C ATOM 164 O GLY A 13 -8.358 -1.304 2.411 1.00 0.00 O ATOM 0 H GLY A 13 -10.575 -0.382 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.483 0.073 2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.415 -1.398 2.666 1.00 0.00 H new ATOM 168 N SER A 14 -9.474 -2.899 1.380 1.00 0.00 N ATOM 169 CA SER A 14 -8.265 -3.766 1.267 1.00 0.00 C ATOM 170 C SER A 14 -7.398 -3.647 2.523 1.00 0.00 C ATOM 171 O SER A 14 -7.894 -3.486 3.620 1.00 0.00 O ATOM 172 CB SER A 14 -7.511 -3.240 0.047 1.00 0.00 C ATOM 173 OG SER A 14 -8.445 -2.786 -0.924 1.00 0.00 O ATOM 0 H SER A 14 -10.325 -3.294 0.981 1.00 0.00 H new ATOM 0 HA SER A 14 -8.527 -4.819 1.165 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.848 -2.426 0.339 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.884 -4.026 -0.374 1.00 0.00 H new ATOM 0 HG SER A 14 -8.226 -3.176 -1.796 1.00 0.00 H new ATOM 179 N THR A 15 -6.106 -3.718 2.365 1.00 0.00 N ATOM 180 CA THR A 15 -5.199 -3.606 3.541 1.00 0.00 C ATOM 181 C THR A 15 -3.747 -3.535 3.067 1.00 0.00 C ATOM 182 O THR A 15 -3.071 -4.539 2.958 1.00 0.00 O ATOM 183 CB THR A 15 -5.440 -4.882 4.356 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.631 -4.737 5.116 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.260 -5.126 5.299 1.00 0.00 C ATOM 0 H THR A 15 -5.637 -3.849 1.469 1.00 0.00 H new ATOM 0 HA THR A 15 -5.390 -2.710 4.132 1.00 0.00 H new ATOM 0 HB THR A 15 -5.538 -5.730 3.678 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.139 -3.968 4.784 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.437 -6.034 5.876 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.346 -5.238 4.716 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.156 -4.280 5.978 1.00 0.00 H new ATOM 193 N CYS A 16 -3.263 -2.360 2.781 1.00 0.00 N ATOM 194 CA CYS A 16 -1.855 -2.236 2.314 1.00 0.00 C ATOM 195 C CYS A 16 -0.944 -3.114 3.173 1.00 0.00 C ATOM 196 O CYS A 16 -1.343 -3.607 4.210 1.00 0.00 O ATOM 197 CB CYS A 16 -1.510 -0.759 2.484 1.00 0.00 C ATOM 198 SG CYS A 16 -1.517 0.041 0.861 1.00 0.00 S ATOM 0 H CYS A 16 -3.779 -1.483 2.850 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.725 -2.561 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.232 -0.278 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.531 -0.653 2.951 1.00 0.00 H new ATOM 203 N SER A 17 0.269 -3.325 2.748 1.00 0.00 N ATOM 204 CA SER A 17 1.190 -4.188 3.541 1.00 0.00 C ATOM 205 C SER A 17 2.647 -3.880 3.193 1.00 0.00 C ATOM 206 O SER A 17 3.530 -4.686 3.414 1.00 0.00 O ATOM 207 CB SER A 17 0.835 -5.610 3.121 1.00 0.00 C ATOM 208 OG SER A 17 -0.271 -6.067 3.888 1.00 0.00 O ATOM 0 H SER A 17 0.663 -2.940 1.890 1.00 0.00 H new ATOM 0 HA SER A 17 1.084 -4.030 4.614 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.591 -5.637 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.691 -6.269 3.268 1.00 0.00 H new ATOM 0 HG SER A 17 -0.781 -5.298 4.217 1.00 0.00 H new ATOM 214 N SER A 18 2.908 -2.726 2.649 1.00 0.00 N ATOM 215 CA SER A 18 4.310 -2.380 2.289 1.00 0.00 C ATOM 216 C SER A 18 4.963 -3.537 1.532 1.00 0.00 C ATOM 217 O SER A 18 5.597 -4.395 2.115 1.00 0.00 O ATOM 218 CB SER A 18 5.015 -2.144 3.624 1.00 0.00 C ATOM 219 OG SER A 18 5.750 -0.930 3.560 1.00 0.00 O ATOM 0 H SER A 18 2.214 -2.009 2.438 1.00 0.00 H new ATOM 0 HA SER A 18 4.366 -1.506 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.284 -2.097 4.431 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.683 -2.976 3.847 1.00 0.00 H new ATOM 0 HG SER A 18 5.242 -0.266 3.048 1.00 0.00 H new ATOM 225 N ALA A 19 4.816 -3.569 0.235 1.00 0.00 N ATOM 226 CA ALA A 19 5.433 -4.674 -0.554 1.00 0.00 C ATOM 227 C ALA A 19 6.703 -4.178 -1.245 1.00 0.00 C ATOM 228 O ALA A 19 7.340 -3.244 -0.799 1.00 0.00 O ATOM 229 CB ALA A 19 4.375 -5.061 -1.589 1.00 0.00 C ATOM 0 H ALA A 19 4.297 -2.881 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 19 5.719 -5.520 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.754 -5.871 -2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.469 -5.389 -1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.146 -4.199 -2.216 1.00 0.00 H new ATOM 235 N PHE A 20 7.078 -4.794 -2.332 1.00 0.00 N ATOM 236 CA PHE A 20 8.307 -4.355 -3.053 1.00 0.00 C ATOM 237 C PHE A 20 9.548 -4.636 -2.204 1.00 0.00 C ATOM 238 O PHE A 20 9.648 -4.205 -1.072 1.00 0.00 O ATOM 239 CB PHE A 20 8.131 -2.851 -3.257 1.00 0.00 C ATOM 240 CG PHE A 20 8.383 -2.508 -4.705 1.00 0.00 C ATOM 241 CD1 PHE A 20 7.429 -2.832 -5.679 1.00 0.00 C ATOM 242 CD2 PHE A 20 9.570 -1.868 -5.075 1.00 0.00 C ATOM 243 CE1 PHE A 20 7.665 -2.515 -7.022 1.00 0.00 C ATOM 244 CE2 PHE A 20 9.806 -1.551 -6.418 1.00 0.00 C ATOM 245 CZ PHE A 20 8.852 -1.873 -7.391 1.00 0.00 C ATOM 0 H PHE A 20 6.587 -5.583 -2.753 1.00 0.00 H new ATOM 0 HA PHE A 20 8.441 -4.883 -3.997 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.123 -2.550 -2.971 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.822 -2.303 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.512 -3.326 -5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.305 -1.618 -4.324 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.931 -2.766 -7.773 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.724 -1.058 -6.703 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.033 -1.626 -8.427 1.00 0.00 H new ATOM 255 N GLY A 21 10.497 -5.353 -2.741 1.00 0.00 N ATOM 256 CA GLY A 21 11.729 -5.655 -1.961 1.00 0.00 C ATOM 257 C GLY A 21 12.810 -6.209 -2.892 1.00 0.00 C ATOM 258 O GLY A 21 13.704 -6.912 -2.468 1.00 0.00 O ATOM 0 H GLY A 21 10.472 -5.742 -3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 21 12.089 -4.752 -1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.506 -6.379 -1.177 1.00 0.00 H new ATOM 262 N PHE A 22 12.739 -5.891 -4.155 1.00 0.00 N ATOM 263 CA PHE A 22 13.766 -6.395 -5.111 1.00 0.00 C ATOM 264 C PHE A 22 14.946 -5.421 -5.165 1.00 0.00 C ATOM 265 O PHE A 22 16.061 -5.756 -4.820 1.00 0.00 O ATOM 266 CB PHE A 22 13.052 -6.448 -6.461 1.00 0.00 C ATOM 267 CG PHE A 22 13.995 -6.980 -7.512 1.00 0.00 C ATOM 268 CD1 PHE A 22 14.313 -8.342 -7.543 1.00 0.00 C ATOM 269 CD2 PHE A 22 14.551 -6.109 -8.457 1.00 0.00 C ATOM 270 CE1 PHE A 22 15.187 -8.834 -8.519 1.00 0.00 C ATOM 271 CE2 PHE A 22 15.426 -6.601 -9.433 1.00 0.00 C ATOM 272 CZ PHE A 22 15.743 -7.964 -9.464 1.00 0.00 C ATOM 0 H PHE A 22 12.014 -5.304 -4.567 1.00 0.00 H new ATOM 0 HA PHE A 22 14.165 -7.368 -4.824 1.00 0.00 H new ATOM 0 HB2 PHE A 22 12.171 -7.086 -6.393 1.00 0.00 H new ATOM 0 HB3 PHE A 22 12.705 -5.453 -6.740 1.00 0.00 H new ATOM 0 HD1 PHE A 22 13.884 -9.014 -6.814 1.00 0.00 H new ATOM 0 HD2 PHE A 22 14.305 -5.058 -8.433 1.00 0.00 H new ATOM 0 HE1 PHE A 22 15.433 -9.885 -8.543 1.00 0.00 H new ATOM 0 HE2 PHE A 22 15.856 -5.929 -10.161 1.00 0.00 H new ATOM 0 HZ PHE A 22 16.417 -8.344 -10.217 1.00 0.00 H new ATOM 282 N ARG A 23 14.701 -4.214 -5.591 1.00 0.00 N ATOM 283 CA ARG A 23 15.797 -3.208 -5.663 1.00 0.00 C ATOM 284 C ARG A 23 15.483 -2.044 -4.720 1.00 0.00 C ATOM 285 O ARG A 23 16.350 -1.276 -4.352 1.00 0.00 O ATOM 286 CB ARG A 23 15.806 -2.739 -7.119 1.00 0.00 C ATOM 287 CG ARG A 23 17.247 -2.685 -7.632 1.00 0.00 C ATOM 288 CD ARG A 23 17.242 -2.463 -9.147 1.00 0.00 C ATOM 289 NE ARG A 23 18.355 -1.506 -9.399 1.00 0.00 N ATOM 290 CZ ARG A 23 19.469 -1.925 -9.934 1.00 0.00 C ATOM 291 NH1 ARG A 23 20.330 -2.590 -9.215 1.00 0.00 N ATOM 292 NH2 ARG A 23 19.722 -1.679 -11.191 1.00 0.00 N ATOM 0 H ARG A 23 13.786 -3.880 -5.893 1.00 0.00 H new ATOM 0 HA ARG A 23 16.764 -3.613 -5.366 1.00 0.00 H new ATOM 0 HB2 ARG A 23 15.216 -3.418 -7.734 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.344 -1.755 -7.197 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.790 -1.880 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.765 -3.613 -7.392 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.397 -3.399 -9.684 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.288 -2.057 -9.483 1.00 0.00 H new ATOM 0 HE ARG A 23 18.246 -0.522 -9.153 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.133 -2.783 -8.233 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.200 -2.917 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.049 -1.159 -11.754 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.593 -2.006 -11.610 1.00 0.00 H new ATOM 306 N ASN A 24 14.245 -1.916 -4.323 1.00 0.00 N ATOM 307 CA ASN A 24 13.863 -0.808 -3.400 1.00 0.00 C ATOM 308 C ASN A 24 14.042 0.545 -4.089 1.00 0.00 C ATOM 309 O ASN A 24 15.043 1.212 -3.917 1.00 0.00 O ATOM 310 CB ASN A 24 14.817 -0.937 -2.213 1.00 0.00 C ATOM 311 CG ASN A 24 14.055 -0.675 -0.913 1.00 0.00 C ATOM 312 OD1 ASN A 24 14.131 -1.454 0.017 1.00 0.00 O ATOM 313 ND2 ASN A 24 13.318 0.397 -0.808 1.00 0.00 N ATOM 0 H ASN A 24 13.480 -2.532 -4.599 1.00 0.00 H new ATOM 0 HA ASN A 24 12.819 -0.869 -3.094 1.00 0.00 H new ATOM 0 HB2 ASN A 24 15.257 -1.934 -2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.638 -0.228 -2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 24 12.806 0.581 0.055 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.254 1.051 -1.588 1.00 0.00 H new ATOM 320 N LEU A 25 13.081 0.958 -4.869 1.00 0.00 N ATOM 321 CA LEU A 25 13.206 2.269 -5.566 1.00 0.00 C ATOM 322 C LEU A 25 11.880 3.041 -5.528 1.00 0.00 C ATOM 323 O LEU A 25 11.863 4.255 -5.549 1.00 0.00 O ATOM 324 CB LEU A 25 13.583 1.918 -7.006 1.00 0.00 C ATOM 325 CG LEU A 25 12.641 0.837 -7.539 1.00 0.00 C ATOM 326 CD1 LEU A 25 12.226 1.183 -8.971 1.00 0.00 C ATOM 327 CD2 LEU A 25 13.359 -0.514 -7.529 1.00 0.00 C ATOM 0 H LEU A 25 12.218 0.447 -5.053 1.00 0.00 H new ATOM 0 HA LEU A 25 13.948 2.911 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.524 2.807 -7.634 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.614 1.567 -7.047 1.00 0.00 H new ATOM 0 HG LEU A 25 11.755 0.783 -6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.555 0.413 -9.351 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.715 2.146 -8.979 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.112 1.237 -9.604 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.689 -1.285 -7.909 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.245 -0.460 -8.162 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.656 -0.761 -6.510 1.00 0.00 H new ATOM 339 N SER A 26 10.769 2.354 -5.480 1.00 0.00 N ATOM 340 CA SER A 26 9.459 3.069 -5.450 1.00 0.00 C ATOM 341 C SER A 26 8.492 2.399 -4.467 1.00 0.00 C ATOM 342 O SER A 26 7.367 2.826 -4.304 1.00 0.00 O ATOM 343 CB SER A 26 8.928 2.961 -6.879 1.00 0.00 C ATOM 344 OG SER A 26 8.315 4.189 -7.247 1.00 0.00 O ATOM 0 H SER A 26 10.712 1.336 -5.460 1.00 0.00 H new ATOM 0 HA SER A 26 9.564 4.103 -5.121 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.742 2.728 -7.565 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.208 2.146 -6.951 1.00 0.00 H new ATOM 0 HG SER A 26 7.975 4.123 -8.164 1.00 0.00 H new ATOM 350 N LEU A 27 8.917 1.356 -3.811 1.00 0.00 N ATOM 351 CA LEU A 27 8.015 0.667 -2.843 1.00 0.00 C ATOM 352 C LEU A 27 6.700 0.269 -3.523 1.00 0.00 C ATOM 353 O LEU A 27 6.554 -0.835 -4.007 1.00 0.00 O ATOM 354 CB LEU A 27 7.758 1.691 -1.737 1.00 0.00 C ATOM 355 CG LEU A 27 8.491 1.259 -0.467 1.00 0.00 C ATOM 356 CD1 LEU A 27 7.857 -0.024 0.075 1.00 0.00 C ATOM 357 CD2 LEU A 27 9.962 1.000 -0.796 1.00 0.00 C ATOM 0 H LEU A 27 9.848 0.950 -3.902 1.00 0.00 H new ATOM 0 HA LEU A 27 8.458 -0.250 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.102 2.677 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.689 1.773 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 27 8.417 2.046 0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.379 -0.333 0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.807 0.158 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.933 -0.812 -0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.488 0.692 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.034 0.211 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.414 1.912 -1.185 1.00 0.00 H new ATOM 369 N VAL A 28 5.741 1.153 -3.558 1.00 0.00 N ATOM 370 CA VAL A 28 4.439 0.810 -4.199 1.00 0.00 C ATOM 371 C VAL A 28 3.961 -0.555 -3.700 1.00 0.00 C ATOM 372 O VAL A 28 4.351 -1.586 -4.213 1.00 0.00 O ATOM 373 CB VAL A 28 4.733 0.761 -5.699 1.00 0.00 C ATOM 374 CG1 VAL A 28 3.475 0.323 -6.449 1.00 0.00 C ATOM 375 CG2 VAL A 28 5.154 2.150 -6.181 1.00 0.00 C ATOM 0 H VAL A 28 5.802 2.095 -3.172 1.00 0.00 H new ATOM 0 HA VAL A 28 3.656 1.532 -3.965 1.00 0.00 H new ATOM 0 HB VAL A 28 5.537 0.050 -5.889 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.683 0.288 -7.518 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.172 -0.666 -6.105 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.672 1.035 -6.259 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.364 2.116 -7.250 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.349 2.860 -5.992 1.00 0.00 H new ATOM 0 HG23 VAL A 28 6.050 2.465 -5.645 1.00 0.00 H new ATOM 385 N TRP A 29 3.128 -0.574 -2.695 1.00 0.00 N ATOM 386 CA TRP A 29 2.639 -1.878 -2.161 1.00 0.00 C ATOM 387 C TRP A 29 1.420 -2.344 -2.958 1.00 0.00 C ATOM 388 O TRP A 29 1.356 -2.194 -4.162 1.00 0.00 O ATOM 389 CB TRP A 29 2.240 -1.623 -0.702 1.00 0.00 C ATOM 390 CG TRP A 29 3.137 -0.613 -0.055 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.402 -0.312 -0.438 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.856 0.218 1.106 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.902 0.667 0.402 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.986 1.023 1.373 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.733 0.351 1.940 1.00 0.00 C ATOM 396 CZ2 TRP A 29 4.003 1.931 2.432 1.00 0.00 C ATOM 397 CZ3 TRP A 29 1.746 1.262 3.009 1.00 0.00 C ATOM 398 CH2 TRP A 29 2.879 2.051 3.253 1.00 0.00 C ATOM 0 H TRP A 29 2.766 0.254 -2.222 1.00 0.00 H new ATOM 0 HA TRP A 29 3.405 -2.650 -2.237 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.208 -1.273 -0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.282 -2.558 -0.144 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.933 -0.763 -1.264 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.832 1.076 0.315 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.855 -0.251 1.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.878 2.536 2.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.879 1.355 3.646 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.883 2.751 4.075 1.00 0.00 H new ATOM 409 N GLY A 30 0.450 -2.911 -2.292 1.00 0.00 N ATOM 410 CA GLY A 30 -0.767 -3.389 -3.010 1.00 0.00 C ATOM 411 C GLY A 30 -1.964 -3.395 -2.054 1.00 0.00 C ATOM 412 O GLY A 30 -1.867 -3.844 -0.929 1.00 0.00 O ATOM 0 H GLY A 30 0.448 -3.064 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.974 -2.743 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.598 -4.392 -3.403 1.00 0.00 H new ATOM 416 N CYS A 31 -3.092 -2.904 -2.494 1.00 0.00 N ATOM 417 CA CYS A 31 -4.294 -2.889 -1.607 1.00 0.00 C ATOM 418 C CYS A 31 -4.758 -4.321 -1.330 1.00 0.00 C ATOM 419 O CYS A 31 -5.708 -4.798 -1.918 1.00 0.00 O ATOM 420 CB CYS A 31 -5.365 -2.124 -2.390 1.00 0.00 C ATOM 421 SG CYS A 31 -4.807 -0.430 -2.696 1.00 0.00 S ATOM 0 H CYS A 31 -3.234 -2.514 -3.426 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.088 -2.424 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.566 -2.627 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.300 -2.113 -1.830 1.00 0.00 H new ATOM 426 N SER A 32 -4.097 -5.011 -0.443 1.00 0.00 N ATOM 427 CA SER A 32 -4.505 -6.411 -0.134 1.00 0.00 C ATOM 428 C SER A 32 -6.000 -6.461 0.197 1.00 0.00 C ATOM 429 O SER A 32 -6.498 -5.643 0.943 1.00 0.00 O ATOM 430 CB SER A 32 -3.669 -6.809 1.080 1.00 0.00 C ATOM 431 OG SER A 32 -2.803 -7.877 0.722 1.00 0.00 O ATOM 0 H SER A 32 -3.293 -4.667 0.081 1.00 0.00 H new ATOM 0 HA SER A 32 -4.343 -7.086 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.088 -5.956 1.432 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.319 -7.112 1.901 1.00 0.00 H new ATOM 0 HG SER A 32 -2.263 -8.135 1.498 1.00 0.00 H new ATOM 437 N PRO A 33 -6.667 -7.424 -0.377 1.00 0.00 N ATOM 438 CA PRO A 33 -8.124 -7.583 -0.145 1.00 0.00 C ATOM 439 C PRO A 33 -8.388 -8.102 1.271 1.00 0.00 C ATOM 440 O PRO A 33 -7.579 -8.800 1.850 1.00 0.00 O ATOM 441 CB PRO A 33 -8.542 -8.612 -1.192 1.00 0.00 C ATOM 442 CG PRO A 33 -7.297 -9.382 -1.497 1.00 0.00 C ATOM 443 CD PRO A 33 -6.136 -8.445 -1.286 1.00 0.00 C ATOM 0 HA PRO A 33 -8.677 -6.648 -0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.327 -9.266 -0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -8.936 -8.128 -2.086 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.213 -10.253 -0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -7.313 -9.751 -2.523 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.280 -8.961 -0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.800 -8.007 -2.226 1.00 0.00 H new ATOM 451 N VAL A 34 -9.514 -7.762 1.834 1.00 0.00 N ATOM 452 CA VAL A 34 -9.832 -8.232 3.212 1.00 0.00 C ATOM 453 C VAL A 34 -10.715 -9.479 3.156 1.00 0.00 C ATOM 454 O VAL A 34 -11.836 -9.478 3.625 1.00 0.00 O ATOM 455 CB VAL A 34 -10.583 -7.069 3.861 1.00 0.00 C ATOM 456 CG1 VAL A 34 -11.812 -6.720 3.018 1.00 0.00 C ATOM 457 CG2 VAL A 34 -11.029 -7.475 5.267 1.00 0.00 C ATOM 0 H VAL A 34 -10.229 -7.178 1.399 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.938 -8.504 3.773 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.927 -6.201 3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -12.347 -5.891 3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -11.496 -6.433 2.015 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -12.469 -7.587 2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.565 -6.647 5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -11.686 -8.343 5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.155 -7.725 5.868 1.00 0.00 H new ATOM 467 N GLU A 35 -10.221 -10.543 2.586 1.00 0.00 N ATOM 468 CA GLU A 35 -11.035 -11.789 2.504 1.00 0.00 C ATOM 469 C GLU A 35 -10.273 -12.958 3.134 1.00 0.00 C ATOM 470 O GLU A 35 -10.130 -12.960 4.345 1.00 0.00 O ATOM 471 CB GLU A 35 -11.246 -12.028 1.008 1.00 0.00 C ATOM 472 CG GLU A 35 -12.609 -12.690 0.785 1.00 0.00 C ATOM 473 CD GLU A 35 -12.597 -13.451 -0.541 1.00 0.00 C ATOM 474 OE1 GLU A 35 -12.770 -12.815 -1.568 1.00 0.00 O ATOM 475 OE2 GLU A 35 -12.416 -14.657 -0.507 1.00 0.00 O ATOM 476 OXT GLU A 35 -9.844 -13.828 2.395 1.00 0.00 O ATOM 0 H GLU A 35 -9.290 -10.604 2.174 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.981 -11.701 3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -11.196 -11.083 0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.452 -12.663 0.615 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -12.832 -13.372 1.606 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.395 -11.935 0.776 1.00 0.00 H new