USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 6 MET CE :methyl -109:sc= -0.0574 (180deg=-2.27!) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0696 (180deg=-0.321) USER MOD Single : A 13 SER OG : rot -52:sc= 0.0402 USER MOD Single : A 14 THR OG1 : rot -140:sc= -0.0215 USER MOD Single : A 18 SER OG : rot 180:sc= -0.022 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 23 SER OG : rot 171:sc= 1.96 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 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 10 N CYS A 2 8.567 5.943 5.443 1.00 0.00 N ATOM 11 CA CYS A 2 7.132 6.165 5.080 1.00 0.00 C ATOM 12 C CYS A 2 6.920 5.894 3.584 1.00 0.00 C ATOM 13 O CYS A 2 7.699 6.322 2.752 1.00 0.00 O ATOM 14 CB CYS A 2 6.857 7.637 5.409 1.00 0.00 C ATOM 15 SG CYS A 2 5.350 8.186 4.562 1.00 0.00 S ATOM 0 HA CYS A 2 6.460 5.500 5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.746 7.764 6.486 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.703 8.252 5.101 1.00 0.00 H new ATOM 20 N GLY A 3 5.870 5.189 3.242 1.00 0.00 N ATOM 21 CA GLY A 3 5.597 4.887 1.804 1.00 0.00 C ATOM 22 C GLY A 3 4.811 6.042 1.176 1.00 0.00 C ATOM 23 O GLY A 3 5.234 7.183 1.215 1.00 0.00 O ATOM 0 H GLY A 3 5.189 4.809 3.899 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.535 4.739 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.031 3.960 1.718 1.00 0.00 H new ATOM 27 N GLY A 4 3.673 5.753 0.597 1.00 0.00 N ATOM 28 CA GLY A 4 2.857 6.832 -0.035 1.00 0.00 C ATOM 29 C GLY A 4 1.688 6.212 -0.807 1.00 0.00 C ATOM 30 O GLY A 4 1.007 5.331 -0.315 1.00 0.00 O ATOM 0 H GLY A 4 3.274 4.816 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.481 7.511 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.477 7.423 -0.709 1.00 0.00 H new ATOM 34 N LEU A 5 1.453 6.669 -2.011 1.00 0.00 N ATOM 35 CA LEU A 5 0.324 6.115 -2.823 1.00 0.00 C ATOM 36 C LEU A 5 0.824 5.086 -3.847 1.00 0.00 C ATOM 37 O LEU A 5 0.036 4.425 -4.501 1.00 0.00 O ATOM 38 CB LEU A 5 -0.284 7.323 -3.530 1.00 0.00 C ATOM 39 CG LEU A 5 -1.705 7.537 -3.018 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.171 8.945 -3.388 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.633 6.498 -3.653 1.00 0.00 C ATOM 0 H LEU A 5 1.994 7.403 -2.468 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.400 5.593 -2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.320 8.211 -3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.293 7.163 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.727 7.425 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.186 9.100 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.506 9.679 -2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.153 9.061 -4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.650 6.648 -3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.615 6.609 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.296 5.497 -3.385 1.00 0.00 H new ATOM 53 N MET A 6 2.118 4.934 -3.989 1.00 0.00 N ATOM 54 CA MET A 6 2.657 3.937 -4.961 1.00 0.00 C ATOM 55 C MET A 6 4.007 3.399 -4.471 1.00 0.00 C ATOM 56 O MET A 6 4.879 3.074 -5.255 1.00 0.00 O ATOM 57 CB MET A 6 2.817 4.703 -6.278 1.00 0.00 C ATOM 58 CG MET A 6 2.741 3.721 -7.450 1.00 0.00 C ATOM 59 SD MET A 6 2.265 4.607 -8.954 1.00 0.00 S ATOM 60 CE MET A 6 0.473 4.427 -8.766 1.00 0.00 C ATOM 0 H MET A 6 2.824 5.459 -3.472 1.00 0.00 H new ATOM 0 HA MET A 6 1.999 3.076 -5.078 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.036 5.457 -6.370 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.771 5.229 -6.292 1.00 0.00 H new ATOM 0 HG2 MET A 6 3.706 3.234 -7.593 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.016 2.936 -7.233 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.097 3.728 -9.513 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.248 4.048 -7.769 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.006 5.396 -8.903 1.00 0.00 H new ATOM 70 N ALA A 7 4.181 3.294 -3.174 1.00 0.00 N ATOM 71 CA ALA A 7 5.469 2.766 -2.627 1.00 0.00 C ATOM 72 C ALA A 7 5.549 1.255 -2.860 1.00 0.00 C ATOM 73 O ALA A 7 4.585 0.544 -2.667 1.00 0.00 O ATOM 74 CB ALA A 7 5.432 3.079 -1.129 1.00 0.00 C ATOM 0 H ALA A 7 3.487 3.551 -2.473 1.00 0.00 H new ATOM 0 HA ALA A 7 6.338 3.214 -3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.348 2.719 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.349 4.156 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.573 2.585 -0.675 1.00 0.00 H new ATOM 80 N GLY A 8 6.688 0.762 -3.277 1.00 0.00 N ATOM 81 CA GLY A 8 6.826 -0.704 -3.531 1.00 0.00 C ATOM 82 C GLY A 8 6.515 -1.490 -2.252 1.00 0.00 C ATOM 83 O GLY A 8 7.170 -1.328 -1.238 1.00 0.00 O ATOM 0 H GLY A 8 7.529 1.312 -3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.148 -1.009 -4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.838 -0.929 -3.869 1.00 0.00 H new ATOM 87 N CYS A 9 5.519 -2.339 -2.299 1.00 0.00 N ATOM 88 CA CYS A 9 5.151 -3.145 -1.096 1.00 0.00 C ATOM 89 C CYS A 9 5.828 -4.523 -1.164 1.00 0.00 C ATOM 90 O CYS A 9 6.820 -4.760 -0.501 1.00 0.00 O ATOM 91 CB CYS A 9 3.622 -3.267 -1.158 1.00 0.00 C ATOM 92 SG CYS A 9 3.059 -4.549 -0.011 1.00 0.00 S ATOM 0 H CYS A 9 4.943 -2.509 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 9 5.476 -2.687 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.162 -2.312 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.309 -3.512 -2.173 1.00 0.00 H new ATOM 97 N ASP A 10 5.301 -5.422 -1.968 1.00 0.00 N ATOM 98 CA ASP A 10 5.898 -6.794 -2.106 1.00 0.00 C ATOM 99 C ASP A 10 6.101 -7.450 -0.732 1.00 0.00 C ATOM 100 O ASP A 10 7.212 -7.563 -0.245 1.00 0.00 O ATOM 101 CB ASP A 10 7.242 -6.582 -2.813 1.00 0.00 C ATOM 102 CG ASP A 10 7.020 -6.488 -4.323 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.673 -5.412 -4.786 1.00 0.00 O ATOM 104 OD2 ASP A 10 7.200 -7.494 -4.992 1.00 0.00 O ATOM 0 H ASP A 10 4.473 -5.261 -2.541 1.00 0.00 H new ATOM 0 HA ASP A 10 5.244 -7.461 -2.668 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.716 -5.671 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.918 -7.406 -2.586 1.00 0.00 H new ATOM 109 N GLY A 11 5.037 -7.886 -0.108 1.00 0.00 N ATOM 110 CA GLY A 11 5.162 -8.532 1.225 1.00 0.00 C ATOM 111 C GLY A 11 3.977 -8.113 2.091 1.00 0.00 C ATOM 112 O GLY A 11 3.767 -6.942 2.345 1.00 0.00 O ATOM 0 H GLY A 11 4.085 -7.820 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.185 -9.616 1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.098 -8.238 1.700 1.00 0.00 H new ATOM 116 N LYS A 12 3.203 -9.065 2.545 1.00 0.00 N ATOM 117 CA LYS A 12 2.020 -8.740 3.401 1.00 0.00 C ATOM 118 C LYS A 12 2.463 -8.078 4.720 1.00 0.00 C ATOM 119 O LYS A 12 1.657 -7.501 5.426 1.00 0.00 O ATOM 120 CB LYS A 12 1.350 -10.088 3.668 1.00 0.00 C ATOM 121 CG LYS A 12 0.615 -10.556 2.405 1.00 0.00 C ATOM 122 CD LYS A 12 0.886 -12.046 2.169 1.00 0.00 C ATOM 123 CE LYS A 12 2.148 -12.217 1.314 1.00 0.00 C ATOM 124 NZ LYS A 12 3.190 -12.719 2.256 1.00 0.00 N ATOM 0 H LYS A 12 3.339 -10.059 2.359 1.00 0.00 H new ATOM 0 HA LYS A 12 1.345 -8.034 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.097 -10.826 3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.648 -9.999 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.456 -10.384 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.947 -9.976 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.010 -12.558 3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.033 -12.505 1.670 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.980 -12.922 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.448 -11.272 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.001 -13.083 1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.505 -11.942 2.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.792 -13.483 2.839 1.00 0.00 H new ATOM 138 N SER A 13 3.735 -8.147 5.051 1.00 0.00 N ATOM 139 CA SER A 13 4.225 -7.512 6.315 1.00 0.00 C ATOM 140 C SER A 13 5.009 -6.228 6.002 1.00 0.00 C ATOM 141 O SER A 13 5.880 -5.828 6.752 1.00 0.00 O ATOM 142 CB SER A 13 5.142 -8.555 6.958 1.00 0.00 C ATOM 143 OG SER A 13 5.285 -8.261 8.343 1.00 0.00 O ATOM 0 H SER A 13 4.452 -8.616 4.498 1.00 0.00 H new ATOM 0 HA SER A 13 3.404 -7.229 6.974 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.725 -9.554 6.827 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.117 -8.550 6.470 1.00 0.00 H new ATOM 0 HG SER A 13 5.564 -7.328 8.452 1.00 0.00 H new ATOM 149 N THR A 14 4.705 -5.577 4.902 1.00 0.00 N ATOM 150 CA THR A 14 5.429 -4.317 4.541 1.00 0.00 C ATOM 151 C THR A 14 5.054 -3.185 5.511 1.00 0.00 C ATOM 152 O THR A 14 4.295 -3.380 6.445 1.00 0.00 O ATOM 153 CB THR A 14 4.981 -3.989 3.107 1.00 0.00 C ATOM 154 OG1 THR A 14 5.786 -2.939 2.589 1.00 0.00 O ATOM 155 CG2 THR A 14 3.511 -3.555 3.099 1.00 0.00 C ATOM 0 H THR A 14 3.986 -5.866 4.239 1.00 0.00 H new ATOM 0 HA THR A 14 6.511 -4.432 4.605 1.00 0.00 H new ATOM 0 HB THR A 14 5.092 -4.879 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.227 -2.323 2.071 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.205 -3.325 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.891 -4.362 3.491 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.390 -2.669 3.722 1.00 0.00 H new ATOM 163 N PHE A 15 5.584 -2.007 5.298 1.00 0.00 N ATOM 164 CA PHE A 15 5.268 -0.863 6.208 1.00 0.00 C ATOM 165 C PHE A 15 5.013 0.417 5.403 1.00 0.00 C ATOM 166 O PHE A 15 5.605 0.638 4.363 1.00 0.00 O ATOM 167 CB PHE A 15 6.502 -0.705 7.116 1.00 0.00 C ATOM 168 CG PHE A 15 7.771 -0.601 6.290 1.00 0.00 C ATOM 169 CD1 PHE A 15 8.235 0.653 5.869 1.00 0.00 C ATOM 170 CD2 PHE A 15 8.486 -1.758 5.950 1.00 0.00 C ATOM 171 CE1 PHE A 15 9.409 0.749 5.111 1.00 0.00 C ATOM 172 CE2 PHE A 15 9.659 -1.661 5.191 1.00 0.00 C ATOM 173 CZ PHE A 15 10.120 -0.408 4.772 1.00 0.00 C ATOM 0 H PHE A 15 6.222 -1.788 4.533 1.00 0.00 H new ATOM 0 HA PHE A 15 4.364 -1.047 6.789 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.392 0.186 7.735 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.572 -1.557 7.793 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.687 1.546 6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.132 -2.725 6.274 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.766 1.716 4.788 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.208 -2.553 4.929 1.00 0.00 H new ATOM 0 HZ PHE A 15 11.025 -0.334 4.187 1.00 0.00 H new ATOM 183 N CYS A 16 4.132 1.259 5.886 1.00 0.00 N ATOM 184 CA CYS A 16 3.828 2.531 5.167 1.00 0.00 C ATOM 185 C CYS A 16 3.860 3.712 6.151 1.00 0.00 C ATOM 186 O CYS A 16 4.479 3.636 7.196 1.00 0.00 O ATOM 187 CB CYS A 16 2.424 2.337 4.586 1.00 0.00 C ATOM 188 SG CYS A 16 2.390 2.967 2.890 1.00 0.00 S ATOM 0 H CYS A 16 3.610 1.117 6.751 1.00 0.00 H new ATOM 0 HA CYS A 16 4.556 2.753 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.154 1.281 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.689 2.862 5.196 1.00 0.00 H new ATOM 193 N CYS A 17 3.204 4.800 5.823 1.00 0.00 N ATOM 194 CA CYS A 17 3.203 5.984 6.737 1.00 0.00 C ATOM 195 C CYS A 17 2.189 5.788 7.870 1.00 0.00 C ATOM 196 O CYS A 17 2.556 5.646 9.022 1.00 0.00 O ATOM 197 CB CYS A 17 2.810 7.176 5.856 1.00 0.00 C ATOM 198 SG CYS A 17 4.027 8.502 6.054 1.00 0.00 S ATOM 0 H CYS A 17 2.670 4.918 4.962 1.00 0.00 H new ATOM 0 HA CYS A 17 4.174 6.134 7.210 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.759 6.868 4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.818 7.534 6.132 1.00 0.00 H new ATOM 203 N SER A 18 0.921 5.784 7.550 1.00 0.00 N ATOM 204 CA SER A 18 -0.133 5.603 8.599 1.00 0.00 C ATOM 205 C SER A 18 -1.493 5.352 7.940 1.00 0.00 C ATOM 206 O SER A 18 -2.203 4.428 8.290 1.00 0.00 O ATOM 207 CB SER A 18 -0.150 6.917 9.391 1.00 0.00 C ATOM 208 OG SER A 18 -0.192 8.020 8.491 1.00 0.00 O ATOM 0 H SER A 18 0.566 5.899 6.601 1.00 0.00 H new ATOM 0 HA SER A 18 0.072 4.749 9.244 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.015 6.942 10.053 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.736 6.984 10.022 1.00 0.00 H new ATOM 0 HG SER A 18 -0.205 8.857 9.000 1.00 0.00 H new ATOM 214 N GLY A 19 -1.849 6.169 6.981 1.00 0.00 N ATOM 215 CA GLY A 19 -3.154 5.995 6.276 1.00 0.00 C ATOM 216 C GLY A 19 -2.928 5.341 4.906 1.00 0.00 C ATOM 217 O GLY A 19 -3.725 5.501 4.002 1.00 0.00 O ATOM 0 H GLY A 19 -1.287 6.955 6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.822 5.378 6.877 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.641 6.962 6.151 1.00 0.00 H new ATOM 221 N TYR A 20 -1.854 4.601 4.746 1.00 0.00 N ATOM 222 CA TYR A 20 -1.588 3.933 3.436 1.00 0.00 C ATOM 223 C TYR A 20 -1.452 2.418 3.641 1.00 0.00 C ATOM 224 O TYR A 20 -0.719 1.963 4.500 1.00 0.00 O ATOM 225 CB TYR A 20 -0.268 4.529 2.928 1.00 0.00 C ATOM 226 CG TYR A 20 -0.495 5.949 2.457 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.295 6.193 1.334 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.090 7.021 3.145 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.513 7.505 0.899 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.126 8.335 2.708 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.929 8.575 1.585 1.00 0.00 C ATOM 232 OH TYR A 20 -1.151 9.869 1.161 1.00 0.00 O ATOM 0 H TYR A 20 -1.153 4.433 5.467 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.397 4.092 2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.478 4.514 3.723 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.125 3.923 2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.745 5.367 0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.707 6.834 4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.132 7.691 0.034 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.326 9.162 3.236 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.674 10.492 1.748 1.00 0.00 H new ATOM 242 N ASN A 21 -2.159 1.637 2.861 1.00 0.00 N ATOM 243 CA ASN A 21 -2.086 0.149 3.000 1.00 0.00 C ATOM 244 C ASN A 21 -1.515 -0.473 1.719 1.00 0.00 C ATOM 245 O ASN A 21 -1.477 0.155 0.683 1.00 0.00 O ATOM 246 CB ASN A 21 -3.533 -0.298 3.217 1.00 0.00 C ATOM 247 CG ASN A 21 -3.564 -1.498 4.168 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.216 -1.378 5.327 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.971 -2.658 3.726 1.00 0.00 N ATOM 0 H ASN A 21 -2.787 1.969 2.129 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.437 -0.160 3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.119 0.522 3.631 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.988 -0.565 2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.997 -3.462 4.353 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.263 -2.759 2.754 1.00 0.00 H new ATOM 256 N CYS A 22 -1.071 -1.703 1.787 1.00 0.00 N ATOM 257 CA CYS A 22 -0.493 -2.367 0.574 1.00 0.00 C ATOM 258 C CYS A 22 -1.588 -3.082 -0.230 1.00 0.00 C ATOM 259 O CYS A 22 -2.447 -3.742 0.326 1.00 0.00 O ATOM 260 CB CYS A 22 0.514 -3.377 1.132 1.00 0.00 C ATOM 261 SG CYS A 22 1.047 -4.506 -0.181 1.00 0.00 S ATOM 0 H CYS A 22 -1.083 -2.278 2.629 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.031 -1.652 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.376 -2.854 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.062 -3.941 1.948 1.00 0.00 H new ATOM 266 N SER A 23 -1.557 -2.958 -1.539 1.00 0.00 N ATOM 267 CA SER A 23 -2.590 -3.636 -2.387 1.00 0.00 C ATOM 268 C SER A 23 -2.079 -5.011 -2.843 1.00 0.00 C ATOM 269 O SER A 23 -0.904 -5.171 -3.122 1.00 0.00 O ATOM 270 CB SER A 23 -2.804 -2.722 -3.594 1.00 0.00 C ATOM 271 OG SER A 23 -4.117 -2.921 -4.102 1.00 0.00 O ATOM 0 H SER A 23 -0.862 -2.418 -2.054 1.00 0.00 H new ATOM 0 HA SER A 23 -3.518 -3.799 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.667 -1.680 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.065 -2.939 -4.366 1.00 0.00 H new ATOM 0 HG SER A 23 -4.312 -2.242 -4.781 1.00 0.00 H new ATOM 277 N PRO A 24 -2.981 -5.962 -2.900 1.00 0.00 N ATOM 278 CA PRO A 24 -2.614 -7.341 -3.323 1.00 0.00 C ATOM 279 C PRO A 24 -2.361 -7.422 -4.840 1.00 0.00 C ATOM 280 O PRO A 24 -1.700 -8.330 -5.308 1.00 0.00 O ATOM 281 CB PRO A 24 -3.839 -8.169 -2.936 1.00 0.00 C ATOM 282 CG PRO A 24 -4.980 -7.202 -2.923 1.00 0.00 C ATOM 283 CD PRO A 24 -4.413 -5.848 -2.578 1.00 0.00 C ATOM 0 HA PRO A 24 -1.692 -7.688 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.013 -8.973 -3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.707 -8.635 -1.959 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.474 -7.176 -3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.731 -7.502 -2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.890 -5.057 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.567 -5.609 -1.526 1.00 0.00 H new ATOM 291 N THR A 25 -2.888 -6.498 -5.610 1.00 0.00 N ATOM 292 CA THR A 25 -2.685 -6.546 -7.095 1.00 0.00 C ATOM 293 C THR A 25 -1.754 -5.421 -7.569 1.00 0.00 C ATOM 294 O THR A 25 -0.943 -5.613 -8.455 1.00 0.00 O ATOM 295 CB THR A 25 -4.085 -6.367 -7.694 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.953 -7.375 -7.186 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.013 -6.470 -9.219 1.00 0.00 C ATOM 0 H THR A 25 -3.449 -5.714 -5.275 1.00 0.00 H new ATOM 0 HA THR A 25 -2.216 -7.481 -7.403 1.00 0.00 H new ATOM 0 HB THR A 25 -4.471 -5.385 -7.420 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.848 -7.259 -7.568 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.010 -6.342 -9.640 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.354 -5.693 -9.605 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.624 -7.449 -9.500 1.00 0.00 H new ATOM 305 N TRP A 26 -1.873 -4.250 -6.997 1.00 0.00 N ATOM 306 CA TRP A 26 -1.002 -3.105 -7.426 1.00 0.00 C ATOM 307 C TRP A 26 0.438 -3.301 -6.938 1.00 0.00 C ATOM 308 O TRP A 26 1.359 -2.712 -7.471 1.00 0.00 O ATOM 309 CB TRP A 26 -1.616 -1.855 -6.787 1.00 0.00 C ATOM 310 CG TRP A 26 -3.057 -1.725 -7.187 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.621 -2.303 -8.274 1.00 0.00 C ATOM 312 CD2 TRP A 26 -4.123 -0.982 -6.523 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.960 -1.973 -8.312 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.318 -1.155 -7.259 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.169 -0.182 -5.367 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.516 -0.560 -6.862 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.372 0.420 -4.964 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.543 0.232 -5.711 1.00 0.00 C ATOM 0 H TRP A 26 -2.534 -4.034 -6.251 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.958 -3.025 -8.512 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.536 -1.915 -5.702 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.063 -0.969 -7.099 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.106 -2.922 -8.994 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.608 -2.295 -9.031 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.272 -0.030 -4.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -7.416 -0.710 -7.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.395 1.031 -4.074 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.465 0.699 -5.397 1.00 0.00 H new ATOM 329 N LYS A 27 0.634 -4.123 -5.932 1.00 0.00 N ATOM 330 CA LYS A 27 2.009 -4.378 -5.396 1.00 0.00 C ATOM 331 C LYS A 27 2.623 -3.115 -4.770 1.00 0.00 C ATOM 332 O LYS A 27 3.814 -3.068 -4.519 1.00 0.00 O ATOM 333 CB LYS A 27 2.842 -4.854 -6.597 1.00 0.00 C ATOM 334 CG LYS A 27 2.962 -6.378 -6.561 1.00 0.00 C ATOM 335 CD LYS A 27 3.939 -6.785 -5.457 1.00 0.00 C ATOM 336 CE LYS A 27 3.402 -8.018 -4.723 1.00 0.00 C ATOM 337 NZ LYS A 27 4.125 -9.180 -5.321 1.00 0.00 N ATOM 0 H LYS A 27 -0.110 -4.633 -5.455 1.00 0.00 H new ATOM 0 HA LYS A 27 1.984 -5.121 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.372 -4.537 -7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.832 -4.400 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.985 -6.827 -6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.310 -6.749 -7.525 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.917 -7.002 -5.885 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.074 -5.962 -4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.587 -7.949 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.324 -8.116 -4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.807 -10.059 -4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.925 -9.226 -6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.148 -9.065 -5.174 1.00 0.00 H new ATOM 351 N TRP A 28 1.834 -2.102 -4.483 1.00 0.00 N ATOM 352 CA TRP A 28 2.405 -0.879 -3.842 1.00 0.00 C ATOM 353 C TRP A 28 1.442 -0.320 -2.786 1.00 0.00 C ATOM 354 O TRP A 28 0.274 -0.662 -2.750 1.00 0.00 O ATOM 355 CB TRP A 28 2.678 0.137 -4.969 1.00 0.00 C ATOM 356 CG TRP A 28 1.424 0.559 -5.679 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.339 1.126 -5.101 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.134 0.494 -7.106 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.599 1.400 -6.082 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.154 1.029 -7.332 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.856 0.022 -8.214 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.705 1.098 -8.611 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.307 0.088 -9.504 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.028 0.625 -9.701 1.00 0.00 C ATOM 0 H TRP A 28 0.831 -2.073 -4.664 1.00 0.00 H new ATOM 0 HA TRP A 28 3.332 -1.107 -3.316 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.168 1.016 -4.550 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.369 -0.301 -5.689 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.224 1.331 -4.047 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.509 1.825 -5.901 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.842 -0.395 -8.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.691 1.514 -8.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.873 -0.277 -10.348 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.391 0.673 -10.695 1.00 0.00 H new ATOM 375 N CYS A 29 1.935 0.524 -1.914 1.00 0.00 N ATOM 376 CA CYS A 29 1.068 1.100 -0.841 1.00 0.00 C ATOM 377 C CYS A 29 0.097 2.130 -1.429 1.00 0.00 C ATOM 378 O CYS A 29 0.460 2.929 -2.265 1.00 0.00 O ATOM 379 CB CYS A 29 2.032 1.768 0.143 1.00 0.00 C ATOM 380 SG CYS A 29 1.433 1.535 1.835 1.00 0.00 S ATOM 0 H CYS A 29 2.905 0.840 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 29 0.459 0.336 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.029 1.340 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.116 2.832 -0.080 1.00 0.00 H new ATOM 385 N VAL A 30 -1.132 2.112 -0.980 1.00 0.00 N ATOM 386 CA VAL A 30 -2.157 3.082 -1.483 1.00 0.00 C ATOM 387 C VAL A 30 -2.959 3.628 -0.301 1.00 0.00 C ATOM 388 O VAL A 30 -2.711 3.278 0.833 1.00 0.00 O ATOM 389 CB VAL A 30 -3.082 2.281 -2.414 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.375 2.009 -3.738 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.465 0.947 -1.760 1.00 0.00 C ATOM 0 H VAL A 30 -1.475 1.458 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.699 3.923 -2.004 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.985 2.864 -2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.036 1.441 -4.393 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.117 2.955 -4.214 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.466 1.436 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.120 0.389 -2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.564 0.365 -1.566 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.983 1.138 -0.820 1.00 0.00 H new ATOM 401 N TYR A 31 -3.925 4.474 -0.555 1.00 0.00 N ATOM 402 CA TYR A 31 -4.747 5.029 0.565 1.00 0.00 C ATOM 403 C TYR A 31 -5.426 3.888 1.341 1.00 0.00 C ATOM 404 O TYR A 31 -5.669 2.820 0.808 1.00 0.00 O ATOM 405 CB TYR A 31 -5.789 5.925 -0.115 1.00 0.00 C ATOM 406 CG TYR A 31 -6.573 6.683 0.931 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.904 7.470 1.878 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.971 6.599 0.952 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.634 8.170 2.846 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.700 7.299 1.920 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.031 8.085 2.867 1.00 0.00 C ATOM 412 OH TYR A 31 -8.750 8.774 3.822 1.00 0.00 O ATOM 0 H TYR A 31 -4.180 4.804 -1.486 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.147 5.584 1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.296 6.624 -0.790 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.464 5.319 -0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.826 7.536 1.861 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.486 5.994 0.221 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.119 8.776 3.577 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.778 7.233 1.937 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.707 8.607 3.694 1.00 0.00 H new ATOM 422 N ALA A 32 -5.722 4.105 2.598 1.00 0.00 N ATOM 423 CA ALA A 32 -6.371 3.035 3.417 1.00 0.00 C ATOM 424 C ALA A 32 -7.896 3.121 3.299 1.00 0.00 C ATOM 425 O ALA A 32 -8.497 4.136 3.602 1.00 0.00 O ATOM 426 CB ALA A 32 -5.929 3.309 4.857 1.00 0.00 C ATOM 0 H ALA A 32 -5.542 4.978 3.093 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.085 2.037 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.366 2.563 5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.842 3.258 4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.263 4.302 5.158 1.00 0.00 H new