USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 120:sc= -0.801 USER MOD Single : A 18 SER OG : rot 36:sc= 0.428 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -176:sc= 0.828 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00711 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.670 10.786 1.312 1.00 0.00 N ATOM 2 CA GLY A 1 -4.443 11.600 1.552 1.00 0.00 C ATOM 3 C GLY A 1 -3.307 10.692 2.031 1.00 0.00 C ATOM 4 O GLY A 1 -2.375 10.414 1.299 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.439 11.406 0.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.474 10.068 0.586 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.953 10.317 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.150 12.113 0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.645 12.369 2.297 1.00 0.00 H new ATOM 10 N CYS A 2 -3.378 10.231 3.255 1.00 0.00 N ATOM 11 CA CYS A 2 -2.306 9.340 3.794 1.00 0.00 C ATOM 12 C CYS A 2 -2.863 7.935 4.051 1.00 0.00 C ATOM 13 O CYS A 2 -3.955 7.775 4.564 1.00 0.00 O ATOM 14 CB CYS A 2 -1.868 10.003 5.104 1.00 0.00 C ATOM 15 SG CYS A 2 -0.963 8.811 6.124 1.00 0.00 S ATOM 0 H CYS A 2 -4.136 10.435 3.906 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.473 9.222 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.237 10.866 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.740 10.370 5.645 1.00 0.00 H new ATOM 20 N GLY A 3 -2.116 6.917 3.696 1.00 0.00 N ATOM 21 CA GLY A 3 -2.592 5.519 3.916 1.00 0.00 C ATOM 22 C GLY A 3 -1.389 4.595 4.130 1.00 0.00 C ATOM 23 O GLY A 3 -0.488 4.538 3.315 1.00 0.00 O ATOM 0 H GLY A 3 -1.196 6.997 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.252 5.481 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.174 5.183 3.058 1.00 0.00 H new ATOM 27 N GLY A 4 -1.372 3.869 5.221 1.00 0.00 N ATOM 28 CA GLY A 4 -0.233 2.941 5.494 1.00 0.00 C ATOM 29 C GLY A 4 -0.684 1.825 6.444 1.00 0.00 C ATOM 30 O GLY A 4 -1.686 1.947 7.124 1.00 0.00 O ATOM 0 H GLY A 4 -2.100 3.880 5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.129 2.511 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.598 3.492 5.935 1.00 0.00 H new ATOM 34 N LEU A 5 0.059 0.741 6.495 1.00 0.00 N ATOM 35 CA LEU A 5 -0.294 -0.405 7.398 1.00 0.00 C ATOM 36 C LEU A 5 -1.725 -0.903 7.128 1.00 0.00 C ATOM 37 O LEU A 5 -2.667 -0.513 7.793 1.00 0.00 O ATOM 38 CB LEU A 5 -0.162 0.146 8.829 1.00 0.00 C ATOM 39 CG LEU A 5 1.125 -0.379 9.477 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.091 -1.908 9.535 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.338 0.073 8.660 1.00 0.00 C ATOM 0 H LEU A 5 0.905 0.601 5.943 1.00 0.00 H new ATOM 0 HA LEU A 5 0.360 -1.262 7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.150 1.236 8.808 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.026 -0.152 9.423 1.00 0.00 H new ATOM 0 HG LEU A 5 1.201 0.019 10.489 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.008 -2.275 9.996 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.233 -2.231 10.125 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.008 -2.309 8.525 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.250 -0.302 9.124 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.260 -0.318 7.646 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.369 1.162 8.627 1.00 0.00 H new ATOM 53 N MET A 6 -1.883 -1.766 6.148 1.00 0.00 N ATOM 54 CA MET A 6 -3.236 -2.313 5.802 1.00 0.00 C ATOM 55 C MET A 6 -4.214 -1.171 5.496 1.00 0.00 C ATOM 56 O MET A 6 -5.367 -1.203 5.882 1.00 0.00 O ATOM 57 CB MET A 6 -3.687 -3.114 7.033 1.00 0.00 C ATOM 58 CG MET A 6 -3.056 -4.508 7.000 1.00 0.00 C ATOM 59 SD MET A 6 -1.600 -4.539 8.075 1.00 0.00 S ATOM 60 CE MET A 6 -1.707 -6.278 8.563 1.00 0.00 C ATOM 0 H MET A 6 -1.122 -2.118 5.567 1.00 0.00 H new ATOM 0 HA MET A 6 -3.205 -2.941 4.912 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.395 -2.593 7.945 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.774 -3.196 7.047 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.780 -5.254 7.329 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.773 -4.766 5.980 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.887 -6.517 9.240 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.657 -6.457 9.066 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.641 -6.909 7.677 1.00 0.00 H new ATOM 70 N ALA A 7 -3.753 -0.162 4.799 1.00 0.00 N ATOM 71 CA ALA A 7 -4.643 0.992 4.456 1.00 0.00 C ATOM 72 C ALA A 7 -5.361 0.738 3.124 1.00 0.00 C ATOM 73 O ALA A 7 -4.761 0.790 2.067 1.00 0.00 O ATOM 74 CB ALA A 7 -3.706 2.197 4.342 1.00 0.00 C ATOM 0 H ALA A 7 -2.797 -0.087 4.452 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.419 1.149 5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.285 3.086 4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.196 2.352 5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.969 2.012 3.560 1.00 0.00 H new ATOM 80 N GLY A 8 -6.643 0.461 3.172 1.00 0.00 N ATOM 81 CA GLY A 8 -7.415 0.199 1.916 1.00 0.00 C ATOM 82 C GLY A 8 -7.361 1.430 1.005 1.00 0.00 C ATOM 83 O GLY A 8 -7.968 2.446 1.288 1.00 0.00 O ATOM 0 H GLY A 8 -7.190 0.405 4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.001 -0.666 1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.451 -0.040 2.158 1.00 0.00 H new ATOM 87 N CYS A 9 -6.640 1.343 -0.084 1.00 0.00 N ATOM 88 CA CYS A 9 -6.540 2.507 -1.019 1.00 0.00 C ATOM 89 C CYS A 9 -7.272 2.216 -2.337 1.00 0.00 C ATOM 90 O CYS A 9 -7.814 3.112 -2.955 1.00 0.00 O ATOM 91 CB CYS A 9 -5.042 2.704 -1.257 1.00 0.00 C ATOM 92 SG CYS A 9 -4.326 1.208 -1.986 1.00 0.00 S ATOM 0 H CYS A 9 -6.115 0.515 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.005 3.401 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.880 3.554 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.543 2.934 -0.315 1.00 0.00 H new ATOM 97 N ASP A 10 -7.290 0.972 -2.766 1.00 0.00 N ATOM 98 CA ASP A 10 -7.988 0.606 -4.041 1.00 0.00 C ATOM 99 C ASP A 10 -7.378 1.369 -5.230 1.00 0.00 C ATOM 100 O ASP A 10 -7.973 2.292 -5.756 1.00 0.00 O ATOM 101 CB ASP A 10 -9.456 1.007 -3.826 1.00 0.00 C ATOM 102 CG ASP A 10 -10.366 0.124 -4.682 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.223 0.151 -5.894 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.198 -0.562 -4.111 1.00 0.00 O ATOM 0 H ASP A 10 -6.847 0.191 -2.282 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.889 -0.455 -4.272 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.720 0.904 -2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.598 2.055 -4.090 1.00 0.00 H new ATOM 109 N GLY A 11 -6.198 0.991 -5.656 1.00 0.00 N ATOM 110 CA GLY A 11 -5.558 1.696 -6.806 1.00 0.00 C ATOM 111 C GLY A 11 -4.135 1.170 -7.012 1.00 0.00 C ATOM 112 O GLY A 11 -3.317 1.196 -6.110 1.00 0.00 O ATOM 0 H GLY A 11 -5.653 0.227 -5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.146 1.543 -7.711 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.535 2.770 -6.619 1.00 0.00 H new ATOM 116 N LYS A 12 -3.837 0.701 -8.200 1.00 0.00 N ATOM 117 CA LYS A 12 -2.463 0.171 -8.492 1.00 0.00 C ATOM 118 C LYS A 12 -1.399 1.272 -8.323 1.00 0.00 C ATOM 119 O LYS A 12 -0.226 0.988 -8.171 1.00 0.00 O ATOM 120 CB LYS A 12 -2.516 -0.311 -9.950 1.00 0.00 C ATOM 121 CG LYS A 12 -2.705 0.882 -10.899 1.00 0.00 C ATOM 122 CD LYS A 12 -4.084 0.801 -11.561 1.00 0.00 C ATOM 123 CE LYS A 12 -4.589 2.214 -11.876 1.00 0.00 C ATOM 124 NZ LYS A 12 -5.258 2.679 -10.626 1.00 0.00 N ATOM 0 H LYS A 12 -4.488 0.661 -8.985 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.188 -0.631 -7.807 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.596 -0.840 -10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.335 -1.019 -10.077 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.610 1.817 -10.347 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.925 0.881 -11.660 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.025 0.213 -12.477 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.786 0.292 -10.900 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.766 2.874 -12.151 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.285 2.205 -12.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.629 3.640 -10.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.042 2.037 -10.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.570 2.684 -9.846 1.00 0.00 H new ATOM 138 N SER A 13 -1.804 2.520 -8.345 1.00 0.00 N ATOM 139 CA SER A 13 -0.824 3.639 -8.183 1.00 0.00 C ATOM 140 C SER A 13 -1.369 4.677 -7.192 1.00 0.00 C ATOM 141 O SER A 13 -1.147 5.866 -7.338 1.00 0.00 O ATOM 142 CB SER A 13 -0.672 4.244 -9.583 1.00 0.00 C ATOM 143 OG SER A 13 -1.944 4.652 -10.072 1.00 0.00 O ATOM 0 H SER A 13 -2.774 2.811 -8.469 1.00 0.00 H new ATOM 0 HA SER A 13 0.133 3.299 -7.788 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.006 5.097 -9.549 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.230 3.513 -10.259 1.00 0.00 H new ATOM 0 HG SER A 13 -1.842 5.040 -10.966 1.00 0.00 H new ATOM 149 N THR A 14 -2.079 4.232 -6.181 1.00 0.00 N ATOM 150 CA THR A 14 -2.641 5.187 -5.173 1.00 0.00 C ATOM 151 C THR A 14 -1.510 5.885 -4.400 1.00 0.00 C ATOM 152 O THR A 14 -0.382 5.427 -4.387 1.00 0.00 O ATOM 153 CB THR A 14 -3.494 4.321 -4.232 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.282 5.164 -3.396 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.589 3.430 -3.371 1.00 0.00 C ATOM 0 H THR A 14 -2.293 3.249 -6.011 1.00 0.00 H new ATOM 0 HA THR A 14 -3.229 5.977 -5.640 1.00 0.00 H new ATOM 0 HB THR A 14 -4.150 3.684 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.232 4.975 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.203 2.821 -2.708 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.997 2.781 -4.016 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.923 4.055 -2.776 1.00 0.00 H new ATOM 163 N PHE A 15 -1.806 6.990 -3.760 1.00 0.00 N ATOM 164 CA PHE A 15 -0.752 7.718 -2.988 1.00 0.00 C ATOM 165 C PHE A 15 -0.878 7.406 -1.490 1.00 0.00 C ATOM 166 O PHE A 15 -1.858 7.752 -0.854 1.00 0.00 O ATOM 167 CB PHE A 15 -1.009 9.205 -3.260 1.00 0.00 C ATOM 168 CG PHE A 15 -0.095 10.047 -2.399 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.281 10.082 -2.660 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.625 10.791 -1.339 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.124 10.862 -1.860 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.218 11.570 -0.539 1.00 0.00 C ATOM 173 CZ PHE A 15 1.593 11.605 -0.798 1.00 0.00 C ATOM 0 H PHE A 15 -2.731 7.419 -3.739 1.00 0.00 H new ATOM 0 HA PHE A 15 0.254 7.423 -3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.838 9.427 -4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.050 9.449 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.691 9.508 -3.478 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.686 10.764 -1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.185 10.891 -2.062 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.192 12.144 0.278 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.244 12.205 -0.179 1.00 0.00 H new ATOM 183 N CYS A 16 0.112 6.759 -0.928 1.00 0.00 N ATOM 184 CA CYS A 16 0.068 6.423 0.529 1.00 0.00 C ATOM 185 C CYS A 16 0.795 7.509 1.339 1.00 0.00 C ATOM 186 O CYS A 16 1.037 8.596 0.848 1.00 0.00 O ATOM 187 CB CYS A 16 0.782 5.070 0.641 1.00 0.00 C ATOM 188 SG CYS A 16 -0.339 3.756 0.094 1.00 0.00 S ATOM 0 H CYS A 16 0.952 6.448 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.948 6.372 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.685 5.071 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.093 4.894 1.671 1.00 0.00 H new ATOM 193 N CYS A 17 1.136 7.234 2.576 1.00 0.00 N ATOM 194 CA CYS A 17 1.837 8.265 3.406 1.00 0.00 C ATOM 195 C CYS A 17 3.336 8.298 3.074 1.00 0.00 C ATOM 196 O CYS A 17 3.805 9.183 2.386 1.00 0.00 O ATOM 197 CB CYS A 17 1.606 7.846 4.863 1.00 0.00 C ATOM 198 SG CYS A 17 0.980 9.258 5.804 1.00 0.00 S ATOM 0 H CYS A 17 0.960 6.345 3.045 1.00 0.00 H new ATOM 0 HA CYS A 17 1.456 9.268 3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.894 7.022 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.537 7.487 5.301 1.00 0.00 H new ATOM 203 N SER A 18 4.086 7.342 3.564 1.00 0.00 N ATOM 204 CA SER A 18 5.557 7.307 3.292 1.00 0.00 C ATOM 205 C SER A 18 6.114 5.916 3.612 1.00 0.00 C ATOM 206 O SER A 18 5.919 5.394 4.695 1.00 0.00 O ATOM 207 CB SER A 18 6.168 8.359 4.224 1.00 0.00 C ATOM 208 OG SER A 18 5.774 8.093 5.567 1.00 0.00 O ATOM 0 H SER A 18 3.740 6.579 4.145 1.00 0.00 H new ATOM 0 HA SER A 18 5.788 7.514 2.247 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.255 8.344 4.143 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.840 9.356 3.929 1.00 0.00 H new ATOM 0 HG SER A 18 5.728 7.124 5.709 1.00 0.00 H new ATOM 214 N GLY A 19 6.800 5.310 2.678 1.00 0.00 N ATOM 215 CA GLY A 19 7.367 3.950 2.921 1.00 0.00 C ATOM 216 C GLY A 19 6.255 2.892 2.864 1.00 0.00 C ATOM 217 O GLY A 19 6.432 1.781 3.324 1.00 0.00 O ATOM 0 H GLY A 19 6.992 5.699 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.129 3.727 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.857 3.921 3.894 1.00 0.00 H new ATOM 221 N TYR A 20 5.113 3.221 2.296 1.00 0.00 N ATOM 222 CA TYR A 20 4.002 2.225 2.207 1.00 0.00 C ATOM 223 C TYR A 20 3.561 2.063 0.752 1.00 0.00 C ATOM 224 O TYR A 20 3.244 3.028 0.080 1.00 0.00 O ATOM 225 CB TYR A 20 2.851 2.793 3.046 1.00 0.00 C ATOM 226 CG TYR A 20 3.270 2.907 4.495 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.758 1.785 5.180 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.171 4.137 5.152 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.146 1.898 6.519 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.559 4.251 6.491 1.00 0.00 C ATOM 231 CZ TYR A 20 4.047 3.132 7.175 1.00 0.00 C ATOM 232 OH TYR A 20 4.433 3.244 8.495 1.00 0.00 O ATOM 0 H TYR A 20 4.908 4.135 1.893 1.00 0.00 H new ATOM 0 HA TYR A 20 4.313 1.245 2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.562 3.772 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.977 2.148 2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.834 0.834 4.674 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.794 5.001 4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.522 1.034 7.047 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.482 5.202 6.997 1.00 0.00 H new ATOM 0 HH TYR A 20 4.301 4.167 8.797 1.00 0.00 H new ATOM 242 N ASN A 21 3.532 0.850 0.267 1.00 0.00 N ATOM 243 CA ASN A 21 3.105 0.608 -1.140 1.00 0.00 C ATOM 244 C ASN A 21 1.790 -0.176 -1.155 1.00 0.00 C ATOM 245 O ASN A 21 1.618 -1.132 -0.417 1.00 0.00 O ATOM 246 CB ASN A 21 4.231 -0.213 -1.768 1.00 0.00 C ATOM 247 CG ASN A 21 4.335 0.118 -3.259 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.219 0.842 -3.671 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.461 -0.383 -4.090 1.00 0.00 N ATOM 0 H ASN A 21 3.788 0.012 0.789 1.00 0.00 H new ATOM 0 HA ASN A 21 2.933 1.535 -1.687 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.176 0.005 -1.270 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.038 -1.277 -1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.521 -0.166 -5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.719 -0.991 -3.744 1.00 0.00 H new ATOM 256 N CYS A 22 0.865 0.221 -1.987 1.00 0.00 N ATOM 257 CA CYS A 22 -0.444 -0.494 -2.056 1.00 0.00 C ATOM 258 C CYS A 22 -0.344 -1.695 -2.995 1.00 0.00 C ATOM 259 O CYS A 22 0.255 -1.622 -4.052 1.00 0.00 O ATOM 260 CB CYS A 22 -1.441 0.531 -2.599 1.00 0.00 C ATOM 261 SG CYS A 22 -2.453 1.155 -1.237 1.00 0.00 S ATOM 0 H CYS A 22 0.959 1.012 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.750 -0.877 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.910 1.353 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.075 0.073 -3.358 1.00 0.00 H new ATOM 266 N SER A 23 -0.926 -2.800 -2.612 1.00 0.00 N ATOM 267 CA SER A 23 -0.872 -4.017 -3.471 1.00 0.00 C ATOM 268 C SER A 23 -2.164 -4.155 -4.286 1.00 0.00 C ATOM 269 O SER A 23 -3.239 -3.904 -3.780 1.00 0.00 O ATOM 270 CB SER A 23 -0.732 -5.180 -2.493 1.00 0.00 C ATOM 271 OG SER A 23 -0.373 -6.354 -3.209 1.00 0.00 O ATOM 0 H SER A 23 -1.439 -2.912 -1.737 1.00 0.00 H new ATOM 0 HA SER A 23 -0.051 -3.980 -4.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.026 -4.951 -1.744 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.670 -5.337 -1.960 1.00 0.00 H new ATOM 0 HG SER A 23 -0.340 -7.116 -2.593 1.00 0.00 H new ATOM 277 N PRO A 24 -2.017 -4.559 -5.525 1.00 0.00 N ATOM 278 CA PRO A 24 -3.196 -4.743 -6.412 1.00 0.00 C ATOM 279 C PRO A 24 -4.002 -5.986 -6.002 1.00 0.00 C ATOM 280 O PRO A 24 -5.199 -6.049 -6.205 1.00 0.00 O ATOM 281 CB PRO A 24 -2.578 -4.930 -7.796 1.00 0.00 C ATOM 282 CG PRO A 24 -1.197 -5.444 -7.537 1.00 0.00 C ATOM 283 CD PRO A 24 -0.757 -4.881 -6.213 1.00 0.00 C ATOM 0 HA PRO A 24 -3.894 -3.907 -6.368 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.156 -5.635 -8.394 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.552 -3.990 -8.347 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.190 -6.534 -7.514 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.516 -5.137 -8.331 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.168 -5.603 -5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.136 -3.995 -6.343 1.00 0.00 H new ATOM 291 N THR A 25 -3.354 -6.972 -5.431 1.00 0.00 N ATOM 292 CA THR A 25 -4.080 -8.213 -5.013 1.00 0.00 C ATOM 293 C THR A 25 -4.675 -8.048 -3.606 1.00 0.00 C ATOM 294 O THR A 25 -5.669 -8.665 -3.273 1.00 0.00 O ATOM 295 CB THR A 25 -3.025 -9.332 -5.018 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.065 -9.093 -6.044 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.711 -10.678 -5.268 1.00 0.00 C ATOM 0 H THR A 25 -2.353 -6.971 -5.236 1.00 0.00 H new ATOM 0 HA THR A 25 -4.910 -8.434 -5.684 1.00 0.00 H new ATOM 0 HB THR A 25 -2.520 -9.350 -4.052 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.396 -9.809 -6.039 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.964 -11.472 -5.272 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.438 -10.868 -4.479 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.220 -10.654 -6.232 1.00 0.00 H new ATOM 305 N TRP A 26 -4.075 -7.226 -2.779 1.00 0.00 N ATOM 306 CA TRP A 26 -4.606 -7.026 -1.390 1.00 0.00 C ATOM 307 C TRP A 26 -5.449 -5.743 -1.310 1.00 0.00 C ATOM 308 O TRP A 26 -6.343 -5.638 -0.492 1.00 0.00 O ATOM 309 CB TRP A 26 -3.372 -6.904 -0.491 1.00 0.00 C ATOM 310 CG TRP A 26 -2.444 -8.066 -0.704 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.821 -9.315 -1.075 1.00 0.00 C ATOM 312 CD2 TRP A 26 -0.996 -8.103 -0.561 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.693 -10.109 -1.175 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.544 -9.408 -0.868 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.037 -7.137 -0.202 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.810 -9.744 -0.819 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.325 -7.471 -0.151 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.747 -8.771 -0.460 1.00 0.00 C ATOM 0 H TRP A 26 -3.241 -6.684 -3.004 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.251 -7.851 -1.087 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.850 -5.971 -0.705 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.679 -6.864 0.554 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.835 -9.637 -1.262 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.708 -11.093 -1.443 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.352 -6.132 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.131 -10.747 -1.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.052 -6.722 0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.797 -9.021 -0.421 1.00 0.00 H new ATOM 329 N LYS A 27 -5.160 -4.775 -2.157 1.00 0.00 N ATOM 330 CA LYS A 27 -5.918 -3.473 -2.176 1.00 0.00 C ATOM 331 C LYS A 27 -5.540 -2.555 -1.001 1.00 0.00 C ATOM 332 O LYS A 27 -6.009 -1.434 -0.924 1.00 0.00 O ATOM 333 CB LYS A 27 -7.406 -3.839 -2.106 1.00 0.00 C ATOM 334 CG LYS A 27 -8.169 -3.098 -3.205 1.00 0.00 C ATOM 335 CD LYS A 27 -8.956 -4.107 -4.044 1.00 0.00 C ATOM 336 CE LYS A 27 -10.169 -3.415 -4.672 1.00 0.00 C ATOM 337 NZ LYS A 27 -10.802 -4.445 -5.545 1.00 0.00 N ATOM 0 H LYS A 27 -4.415 -4.834 -2.851 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.675 -2.916 -3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.532 -4.915 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.810 -3.576 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.847 -2.368 -2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.474 -2.546 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.318 -4.524 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.282 -4.939 -3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.863 -3.068 -3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.868 -2.541 -5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.641 -4.040 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.121 -4.752 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.086 -5.262 -4.968 1.00 0.00 H new ATOM 351 N TRP A 28 -4.699 -2.995 -0.092 1.00 0.00 N ATOM 352 CA TRP A 28 -4.318 -2.103 1.049 1.00 0.00 C ATOM 353 C TRP A 28 -2.863 -1.634 0.908 1.00 0.00 C ATOM 354 O TRP A 28 -2.122 -2.121 0.075 1.00 0.00 O ATOM 355 CB TRP A 28 -4.515 -2.933 2.331 1.00 0.00 C ATOM 356 CG TRP A 28 -3.588 -4.118 2.375 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.239 -4.075 2.262 1.00 0.00 C ATOM 358 CD2 TRP A 28 -3.931 -5.519 2.574 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.738 -5.359 2.366 1.00 0.00 N ATOM 360 CE2 TRP A 28 -2.742 -6.284 2.562 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.151 -6.195 2.757 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -2.760 -7.670 2.727 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.174 -7.589 2.924 1.00 0.00 C ATOM 364 CH2 TRP A 28 -3.981 -8.325 2.910 1.00 0.00 C ATOM 0 H TRP A 28 -4.267 -3.919 -0.091 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.932 -1.203 1.072 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.341 -2.302 3.203 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.548 -3.277 2.387 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.650 -3.182 2.114 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.747 -5.594 2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.076 -5.638 2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.838 -8.232 2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.117 -8.097 3.064 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.005 -9.397 3.040 1.00 0.00 H new ATOM 375 N CYS A 29 -2.455 -0.692 1.721 1.00 0.00 N ATOM 376 CA CYS A 29 -1.052 -0.183 1.649 1.00 0.00 C ATOM 377 C CYS A 29 -0.238 -0.719 2.831 1.00 0.00 C ATOM 378 O CYS A 29 -0.647 -0.622 3.971 1.00 0.00 O ATOM 379 CB CYS A 29 -1.169 1.341 1.725 1.00 0.00 C ATOM 380 SG CYS A 29 0.326 2.097 1.037 1.00 0.00 S ATOM 0 H CYS A 29 -3.036 -0.252 2.434 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.545 -0.503 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.046 1.677 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.305 1.655 2.760 1.00 0.00 H new ATOM 385 N VAL A 30 0.914 -1.273 2.560 1.00 0.00 N ATOM 386 CA VAL A 30 1.777 -1.816 3.656 1.00 0.00 C ATOM 387 C VAL A 30 3.232 -1.398 3.430 1.00 0.00 C ATOM 388 O VAL A 30 3.563 -0.806 2.421 1.00 0.00 O ATOM 389 CB VAL A 30 1.639 -3.346 3.591 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.307 -3.765 4.218 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.693 -3.824 2.132 1.00 0.00 C ATOM 0 H VAL A 30 1.299 -1.374 1.621 1.00 0.00 H new ATOM 0 HA VAL A 30 1.476 -1.436 4.632 1.00 0.00 H new ATOM 0 HB VAL A 30 2.463 -3.800 4.141 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.209 -4.850 4.172 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.277 -3.441 5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.514 -3.303 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.594 -4.909 2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.878 -3.369 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.646 -3.534 1.689 1.00 0.00 H new ATOM 401 N TYR A 31 4.101 -1.697 4.363 1.00 0.00 N ATOM 402 CA TYR A 31 5.540 -1.312 4.211 1.00 0.00 C ATOM 403 C TYR A 31 6.110 -1.850 2.890 1.00 0.00 C ATOM 404 O TYR A 31 5.988 -3.020 2.581 1.00 0.00 O ATOM 405 CB TYR A 31 6.252 -1.952 5.406 1.00 0.00 C ATOM 406 CG TYR A 31 7.512 -1.179 5.714 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.430 0.099 6.281 1.00 0.00 C ATOM 408 CD2 TYR A 31 8.765 -1.742 5.434 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.599 0.815 6.567 1.00 0.00 C ATOM 410 CE2 TYR A 31 9.932 -1.025 5.720 1.00 0.00 C ATOM 411 CZ TYR A 31 9.850 0.252 6.287 1.00 0.00 C ATOM 412 OH TYR A 31 11.003 0.958 6.567 1.00 0.00 O ATOM 0 H TYR A 31 3.876 -2.192 5.226 1.00 0.00 H new ATOM 0 HA TYR A 31 5.672 -0.230 4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.594 -1.957 6.275 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.495 -2.991 5.184 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.465 0.532 6.498 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.829 -2.728 4.998 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.536 1.801 7.003 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.897 -1.458 5.503 1.00 0.00 H new ATOM 0 HH TYR A 31 11.784 0.423 6.313 1.00 0.00 H new ATOM 422 N ALA A 32 6.726 -0.994 2.112 1.00 0.00 N ATOM 423 CA ALA A 32 7.305 -1.437 0.803 1.00 0.00 C ATOM 424 C ALA A 32 8.718 -2.004 1.002 1.00 0.00 C ATOM 425 O ALA A 32 9.316 -1.853 2.051 1.00 0.00 O ATOM 426 CB ALA A 32 7.354 -0.171 -0.057 1.00 0.00 C ATOM 0 H ALA A 32 6.854 -0.005 2.327 1.00 0.00 H new ATOM 0 HA ALA A 32 6.712 -2.226 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.768 -0.412 -1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.346 0.227 -0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.983 0.575 0.429 1.00 0.00 H new ATOM 432 N ARG A 33 9.252 -2.656 -0.004 1.00 0.00 N ATOM 433 CA ARG A 33 10.628 -3.237 0.113 1.00 0.00 C ATOM 434 C ARG A 33 11.402 -3.045 -1.202 1.00 0.00 C ATOM 435 O ARG A 33 10.842 -3.182 -2.274 1.00 0.00 O ATOM 436 CB ARG A 33 10.413 -4.729 0.412 1.00 0.00 C ATOM 437 CG ARG A 33 9.672 -5.407 -0.749 1.00 0.00 C ATOM 438 CD ARG A 33 8.855 -6.590 -0.218 1.00 0.00 C ATOM 439 NE ARG A 33 7.571 -5.999 0.257 1.00 0.00 N ATOM 440 CZ ARG A 33 6.468 -6.699 0.204 1.00 0.00 C ATOM 441 NH1 ARG A 33 6.261 -7.660 1.068 1.00 0.00 N ATOM 442 NH2 ARG A 33 5.571 -6.440 -0.711 1.00 0.00 N ATOM 0 H ARG A 33 8.794 -2.811 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 33 11.215 -2.753 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.375 -5.216 0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.841 -4.843 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.015 -4.691 -1.242 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.386 -5.752 -1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.682 -7.331 -0.999 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.378 -7.097 0.593 1.00 0.00 H new ATOM 0 HE ARG A 33 7.553 -5.047 0.624 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.960 -7.863 1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.401 -8.206 1.027 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.731 -5.691 -1.385 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.711 -6.987 -0.751 1.00 0.00 H new ATOM 456 N PRO A 34 12.674 -2.728 -1.077 1.00 0.00 N ATOM 457 CA PRO A 34 13.528 -2.513 -2.276 1.00 0.00 C ATOM 458 C PRO A 34 13.846 -3.848 -2.966 1.00 0.00 C ATOM 459 O PRO A 34 13.690 -3.917 -4.174 1.00 0.00 O ATOM 460 CB PRO A 34 14.794 -1.874 -1.707 1.00 0.00 C ATOM 461 CG PRO A 34 14.848 -2.319 -0.280 1.00 0.00 C ATOM 462 CD PRO A 34 13.426 -2.541 0.172 1.00 0.00 C ATOM 463 OXT PRO A 34 14.241 -4.777 -2.278 1.00 0.00 O ATOM 0 HA PRO A 34 13.048 -1.894 -3.034 1.00 0.00 H new ATOM 0 HB2 PRO A 34 15.679 -2.198 -2.255 1.00 0.00 H new ATOM 0 HB3 PRO A 34 14.754 -0.787 -1.780 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.430 -3.236 -0.185 1.00 0.00 H new ATOM 0 HG3 PRO A 34 15.336 -1.566 0.340 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.346 -3.414 0.819 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.051 -1.689 0.739 1.00 0.00 H new TER 471 PRO A 34