USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 38 CYS SG : rot 72:sc= -0.406 USER MOD Set 1.2: A 39 CYS SG : rot -172:sc= -2.12! USER MOD Set 1.3: A 41 CYS SG : rot 39:sc= 0.272 USER MOD Set 1.4: A 42 CYS SG : rot 58:sc= 0.236 USER MOD Set 1.5: A 46 CYS SG : rot 163:sc= -0.261 USER MOD Set 1.6: A 49 CYS SG : rot -100:sc= -1.09! USER MOD Set 1.7: A 53 CYS SG : rot 180:sc= 0.153 USER MOD Set 1.8: A 55 CYS SG : rot 79:sc= 1.14 USER MOD Set 1.9: A 60 CYS SG : rot -72:sc= 0.973 USER MOD Set 1.10: A 64 CYS SG : rot 46:sc= -4.96! USER MOD Set 1.11: A 65 CYS SG : rot 135:sc= -5.15! USER MOD Set 1.12: A 66 GLN :FLIP amide:sc= -0.976! C(o=-15!,f=-12!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -124:sc= -0.0222 (180deg=-3.82!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0715) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -26:sc= 0.893 USER MOD Single : A 63 SER OG : rot -50:sc= 0.0503 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 5.171 -4.667 -3.564 1.00 0.00 N ATOM 13 CA CYS A 38 6.326 -3.884 -3.160 1.00 0.00 C ATOM 14 C CYS A 38 6.845 -3.126 -4.385 1.00 0.00 C ATOM 15 O CYS A 38 6.972 -1.905 -4.387 1.00 0.00 O ATOM 16 CB CYS A 38 7.412 -4.759 -2.530 1.00 0.00 C ATOM 17 SG CYS A 38 7.703 -6.354 -3.380 1.00 0.00 S ATOM 0 HA CYS A 38 6.033 -3.172 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.346 -4.197 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.141 -4.960 -1.494 1.00 0.00 H new ATOM 0 HG CYS A 38 8.303 -6.139 -4.513 1.00 0.00 H new ATOM 22 N CYS A 39 7.142 -3.892 -5.438 1.00 0.00 N ATOM 23 CA CYS A 39 7.642 -3.332 -6.677 1.00 0.00 C ATOM 24 C CYS A 39 6.878 -3.927 -7.850 1.00 0.00 C ATOM 25 O CYS A 39 6.612 -5.128 -7.836 1.00 0.00 O ATOM 26 CB CYS A 39 9.135 -3.621 -6.799 1.00 0.00 C ATOM 27 SG CYS A 39 9.384 -5.413 -6.775 1.00 0.00 S ATOM 0 H CYS A 39 7.041 -4.907 -5.448 1.00 0.00 H new ATOM 0 HA CYS A 39 7.495 -2.252 -6.682 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.527 -3.198 -7.724 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.679 -3.153 -5.978 1.00 0.00 H new ATOM 0 HG CYS A 39 10.656 -5.674 -6.714 1.00 0.00 H new ATOM 32 N PRO A 40 6.534 -3.074 -8.853 1.00 0.00 N ATOM 33 CA PRO A 40 5.803 -3.543 -10.017 1.00 0.00 C ATOM 34 C PRO A 40 6.716 -4.334 -10.956 1.00 0.00 C ATOM 35 O PRO A 40 6.290 -4.758 -12.029 1.00 0.00 O ATOM 36 CB PRO A 40 5.236 -2.287 -10.657 1.00 0.00 C ATOM 37 CG PRO A 40 6.052 -1.130 -10.101 1.00 0.00 C ATOM 38 CD PRO A 40 6.833 -1.645 -8.903 1.00 0.00 C ATOM 0 HA PRO A 40 5.004 -4.238 -9.760 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.314 -2.333 -11.743 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.179 -2.170 -10.418 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.730 -0.741 -10.861 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.399 -0.309 -9.807 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.902 -1.468 -9.021 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.526 -1.144 -7.985 1.00 0.00 H new ATOM 46 N CYS A 41 7.954 -4.507 -10.518 1.00 0.00 N ATOM 47 CA CYS A 41 8.930 -5.239 -11.307 1.00 0.00 C ATOM 48 C CYS A 41 8.889 -6.708 -10.880 1.00 0.00 C ATOM 49 O CYS A 41 9.591 -7.543 -11.447 1.00 0.00 O ATOM 50 CB CYS A 41 10.333 -4.645 -11.165 1.00 0.00 C ATOM 51 SG CYS A 41 11.538 -5.717 -10.300 1.00 0.00 S ATOM 0 H CYS A 41 8.304 -4.153 -9.627 1.00 0.00 H new ATOM 0 HA CYS A 41 8.678 -5.161 -12.364 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.718 -4.418 -12.159 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.259 -3.699 -10.628 1.00 0.00 H new ATOM 0 HG CYS A 41 11.356 -6.953 -10.660 1.00 0.00 H new ATOM 56 N CYS A 42 8.056 -6.979 -9.886 1.00 0.00 N ATOM 57 CA CYS A 42 7.913 -8.333 -9.377 1.00 0.00 C ATOM 58 C CYS A 42 6.421 -8.631 -9.219 1.00 0.00 C ATOM 59 O CYS A 42 5.604 -7.713 -9.156 1.00 0.00 O ATOM 60 CB CYS A 42 8.676 -8.528 -8.065 1.00 0.00 C ATOM 61 SG CYS A 42 10.471 -8.828 -8.259 1.00 0.00 S ATOM 0 H CYS A 42 7.473 -6.284 -9.419 1.00 0.00 H new ATOM 0 HA CYS A 42 8.351 -9.038 -10.084 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.535 -7.644 -7.444 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.237 -9.369 -7.527 1.00 0.00 H new ATOM 0 HG CYS A 42 11.010 -7.836 -8.903 1.00 0.00 H new ATOM 66 N PRO A 43 6.102 -9.951 -9.158 1.00 0.00 N ATOM 67 CA PRO A 43 4.723 -10.383 -9.008 1.00 0.00 C ATOM 68 C PRO A 43 4.232 -10.163 -7.576 1.00 0.00 C ATOM 69 O PRO A 43 5.032 -9.952 -6.667 1.00 0.00 O ATOM 70 CB PRO A 43 4.721 -11.845 -9.419 1.00 0.00 C ATOM 71 CG PRO A 43 6.168 -12.304 -9.336 1.00 0.00 C ATOM 72 CD PRO A 43 7.042 -11.066 -9.229 1.00 0.00 C ATOM 0 HA PRO A 43 4.033 -9.809 -9.627 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.086 -12.435 -8.759 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.330 -11.966 -10.429 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.315 -12.951 -8.471 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.436 -12.886 -10.218 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.677 -11.105 -8.344 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.703 -10.972 -10.091 1.00 0.00 H new ATOM 80 N SER A 44 2.917 -10.218 -7.420 1.00 0.00 N ATOM 81 CA SER A 44 2.310 -10.026 -6.114 1.00 0.00 C ATOM 82 C SER A 44 2.649 -11.207 -5.202 1.00 0.00 C ATOM 83 O SER A 44 1.757 -11.916 -4.739 1.00 0.00 O ATOM 84 CB SER A 44 0.793 -9.865 -6.230 1.00 0.00 C ATOM 85 OG SER A 44 0.428 -9.009 -7.310 1.00 0.00 O ATOM 0 H SER A 44 2.255 -10.393 -8.176 1.00 0.00 H new ATOM 0 HA SER A 44 2.713 -9.111 -5.680 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.334 -10.844 -6.372 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.399 -9.461 -5.298 1.00 0.00 H new ATOM 0 HG SER A 44 -0.548 -8.933 -7.352 1.00 0.00 H new ATOM 91 N GLY A 45 3.942 -11.382 -4.970 1.00 0.00 N ATOM 92 CA GLY A 45 4.410 -12.464 -4.122 1.00 0.00 C ATOM 93 C GLY A 45 5.935 -12.436 -3.987 1.00 0.00 C ATOM 94 O GLY A 45 6.467 -11.861 -3.040 1.00 0.00 O ATOM 0 H GLY A 45 4.680 -10.792 -5.355 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.953 -12.382 -3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.096 -13.420 -4.540 1.00 0.00 H new ATOM 98 N CYS A 46 6.593 -13.064 -4.950 1.00 0.00 N ATOM 99 CA CYS A 46 8.045 -13.119 -4.952 1.00 0.00 C ATOM 100 C CYS A 46 8.519 -13.347 -3.515 1.00 0.00 C ATOM 101 O CYS A 46 8.719 -12.393 -2.765 1.00 0.00 O ATOM 102 CB CYS A 46 8.657 -11.856 -5.561 1.00 0.00 C ATOM 103 SG CYS A 46 10.433 -11.991 -5.983 1.00 0.00 S ATOM 0 H CYS A 46 6.147 -13.539 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 46 8.380 -13.945 -5.579 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.102 -11.599 -6.463 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.526 -11.031 -4.860 1.00 0.00 H new ATOM 0 HG CYS A 46 10.760 -11.031 -6.796 1.00 0.00 H new ATOM 108 N THR A 47 8.685 -14.617 -3.176 1.00 0.00 N ATOM 109 CA THR A 47 9.132 -14.983 -1.842 1.00 0.00 C ATOM 110 C THR A 47 10.481 -14.330 -1.534 1.00 0.00 C ATOM 111 O THR A 47 10.900 -14.279 -0.379 1.00 0.00 O ATOM 112 CB THR A 47 9.162 -16.510 -1.756 1.00 0.00 C ATOM 113 OG1 THR A 47 8.139 -16.825 -0.815 1.00 0.00 O ATOM 114 CG2 THR A 47 10.443 -17.035 -1.104 1.00 0.00 C ATOM 0 H THR A 47 8.518 -15.405 -3.801 1.00 0.00 H new ATOM 0 HA THR A 47 8.446 -14.614 -1.080 1.00 0.00 H new ATOM 0 HB THR A 47 9.065 -16.932 -2.756 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.088 -17.797 -0.700 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.413 -18.124 -1.068 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.306 -16.715 -1.688 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.524 -16.640 -0.091 1.00 0.00 H new ATOM 122 N LYS A 48 11.122 -13.846 -2.587 1.00 0.00 N ATOM 123 CA LYS A 48 12.416 -13.199 -2.444 1.00 0.00 C ATOM 124 C LYS A 48 12.218 -11.801 -1.853 1.00 0.00 C ATOM 125 O LYS A 48 12.931 -11.370 -0.952 1.00 0.00 O ATOM 126 CB LYS A 48 13.167 -13.203 -3.776 1.00 0.00 C ATOM 127 CG LYS A 48 14.198 -14.334 -3.821 1.00 0.00 C ATOM 128 CD LYS A 48 15.491 -13.870 -4.493 1.00 0.00 C ATOM 129 CE LYS A 48 15.885 -14.812 -5.633 1.00 0.00 C ATOM 130 NZ LYS A 48 17.136 -14.354 -6.276 1.00 0.00 N ATOM 0 H LYS A 48 10.770 -13.889 -3.543 1.00 0.00 H new ATOM 0 HA LYS A 48 13.046 -13.754 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.459 -13.319 -4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.667 -12.245 -3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.413 -14.676 -2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 48 13.787 -15.185 -4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.362 -12.859 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.293 -13.829 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.016 -15.823 -5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 48 15.084 -14.854 -6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.974 -14.221 -7.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.434 -13.452 -5.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.880 -15.066 -6.134 1.00 0.00 H new ATOM 144 N CYS A 49 11.219 -11.097 -2.392 1.00 0.00 N ATOM 145 CA CYS A 49 10.897 -9.757 -1.945 1.00 0.00 C ATOM 146 C CYS A 49 10.160 -9.825 -0.615 1.00 0.00 C ATOM 147 O CYS A 49 9.924 -8.778 -0.014 1.00 0.00 O ATOM 148 CB CYS A 49 10.045 -9.060 -3.002 1.00 0.00 C ATOM 149 SG CYS A 49 11.144 -8.250 -4.191 1.00 0.00 S ATOM 0 H CYS A 49 10.621 -11.443 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 49 11.813 -9.184 -1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.406 -9.783 -3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.388 -8.327 -2.534 1.00 0.00 H new ATOM 0 HG CYS A 49 11.228 -6.983 -3.911 1.00 0.00 H new ATOM 154 N ALA A 50 9.816 -11.031 -0.186 1.00 0.00 N ATOM 155 CA ALA A 50 9.108 -11.204 1.071 1.00 0.00 C ATOM 156 C ALA A 50 10.054 -10.889 2.230 1.00 0.00 C ATOM 157 O ALA A 50 9.608 -10.610 3.342 1.00 0.00 O ATOM 158 CB ALA A 50 8.545 -12.624 1.148 1.00 0.00 C ATOM 0 H ALA A 50 10.014 -11.897 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 50 8.266 -10.515 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.014 -12.754 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.857 -12.788 0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.362 -13.343 1.090 1.00 0.00 H new ATOM 164 N SER A 51 11.344 -10.944 1.932 1.00 0.00 N ATOM 165 CA SER A 51 12.357 -10.667 2.937 1.00 0.00 C ATOM 166 C SER A 51 12.469 -9.158 3.166 1.00 0.00 C ATOM 167 O SER A 51 13.096 -8.718 4.128 1.00 0.00 O ATOM 168 CB SER A 51 13.713 -11.244 2.525 1.00 0.00 C ATOM 169 OG SER A 51 14.394 -11.844 3.624 1.00 0.00 O ATOM 0 H SER A 51 11.711 -11.176 1.009 1.00 0.00 H new ATOM 0 HA SER A 51 12.056 -11.147 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.568 -11.986 1.740 1.00 0.00 H new ATOM 0 HB3 SER A 51 14.332 -10.451 2.104 1.00 0.00 H new ATOM 0 HG SER A 51 15.254 -12.202 3.320 1.00 0.00 H new ATOM 175 N GLY A 52 11.853 -8.408 2.264 1.00 0.00 N ATOM 176 CA GLY A 52 11.876 -6.958 2.355 1.00 0.00 C ATOM 177 C GLY A 52 12.323 -6.332 1.032 1.00 0.00 C ATOM 178 O GLY A 52 13.097 -5.376 1.024 1.00 0.00 O ATOM 0 H GLY A 52 11.335 -8.777 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.884 -6.591 2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.552 -6.651 3.153 1.00 0.00 H new ATOM 182 N CYS A 53 11.816 -6.897 -0.053 1.00 0.00 N ATOM 183 CA CYS A 53 12.153 -6.407 -1.379 1.00 0.00 C ATOM 184 C CYS A 53 13.661 -6.568 -1.582 1.00 0.00 C ATOM 185 O CYS A 53 14.454 -5.886 -0.935 1.00 0.00 O ATOM 186 CB CYS A 53 11.701 -4.958 -1.578 1.00 0.00 C ATOM 187 SG CYS A 53 11.458 -4.464 -3.322 1.00 0.00 S ATOM 0 H CYS A 53 11.174 -7.690 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 53 11.622 -6.991 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.766 -4.806 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.440 -4.296 -1.127 1.00 0.00 H new ATOM 0 HG CYS A 53 11.075 -3.223 -3.372 1.00 0.00 H new ATOM 192 N VAL A 54 14.010 -7.473 -2.484 1.00 0.00 N ATOM 193 CA VAL A 54 15.409 -7.733 -2.780 1.00 0.00 C ATOM 194 C VAL A 54 15.846 -6.863 -3.961 1.00 0.00 C ATOM 195 O VAL A 54 16.964 -6.956 -4.458 1.00 0.00 O ATOM 196 CB VAL A 54 15.623 -9.228 -3.028 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.422 -10.041 -2.541 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.911 -9.503 -4.504 1.00 0.00 C ATOM 0 H VAL A 54 13.349 -8.035 -3.020 1.00 0.00 H new ATOM 0 HA VAL A 54 16.035 -7.465 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 54 16.495 -9.542 -2.454 1.00 0.00 H new ATOM 0 HG11 VAL A 54 14.599 -11.100 -2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.283 -9.880 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.527 -9.723 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.059 -10.573 -4.653 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.069 -9.166 -5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.811 -8.967 -4.805 1.00 0.00 H new ATOM 208 N CYS A 55 14.922 -6.005 -4.401 1.00 0.00 N ATOM 209 CA CYS A 55 15.175 -5.107 -5.511 1.00 0.00 C ATOM 210 C CYS A 55 15.698 -3.780 -4.983 1.00 0.00 C ATOM 211 O CYS A 55 16.103 -2.941 -5.786 1.00 0.00 O ATOM 212 CB CYS A 55 13.889 -4.906 -6.306 1.00 0.00 C ATOM 213 SG CYS A 55 13.086 -6.515 -6.527 1.00 0.00 S ATOM 0 H CYS A 55 13.989 -5.920 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 55 15.928 -5.537 -6.172 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.224 -4.220 -5.781 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.110 -4.457 -7.275 1.00 0.00 H new ATOM 0 HG CYS A 55 12.453 -6.837 -5.438 1.00 0.00 H new ATOM 218 N LYS A 56 15.678 -3.612 -3.668 1.00 0.00 N ATOM 219 CA LYS A 56 16.155 -2.379 -3.064 1.00 0.00 C ATOM 220 C LYS A 56 17.677 -2.301 -3.206 1.00 0.00 C ATOM 221 O LYS A 56 18.399 -3.124 -2.645 1.00 0.00 O ATOM 222 CB LYS A 56 15.665 -2.267 -1.619 1.00 0.00 C ATOM 223 CG LYS A 56 14.784 -1.029 -1.433 1.00 0.00 C ATOM 224 CD LYS A 56 15.585 0.127 -0.830 1.00 0.00 C ATOM 225 CE LYS A 56 16.431 0.823 -1.898 1.00 0.00 C ATOM 226 NZ LYS A 56 15.830 2.123 -2.270 1.00 0.00 N ATOM 0 H LYS A 56 15.339 -4.309 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 56 15.742 -1.515 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.103 -3.162 -1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.520 -2.214 -0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.368 -0.726 -2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.943 -1.271 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.905 0.846 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.231 -0.248 -0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 56 17.443 0.977 -1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 56 16.510 0.187 -2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.417 2.582 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.873 1.968 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.777 2.734 -1.430 1.00 0.00 H new ATOM 240 N GLY A 57 18.118 -1.304 -3.958 1.00 0.00 N ATOM 241 CA GLY A 57 19.540 -1.108 -4.181 1.00 0.00 C ATOM 242 C GLY A 57 19.959 -1.637 -5.554 1.00 0.00 C ATOM 243 O GLY A 57 20.569 -0.916 -6.341 1.00 0.00 O ATOM 0 H GLY A 57 17.516 -0.623 -4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 57 19.780 -0.047 -4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.107 -1.618 -3.402 1.00 0.00 H new ATOM 247 N LYS A 58 19.614 -2.892 -5.799 1.00 0.00 N ATOM 248 CA LYS A 58 19.946 -3.526 -7.063 1.00 0.00 C ATOM 249 C LYS A 58 18.737 -3.455 -7.998 1.00 0.00 C ATOM 250 O LYS A 58 17.681 -2.952 -7.616 1.00 0.00 O ATOM 251 CB LYS A 58 20.460 -4.949 -6.831 1.00 0.00 C ATOM 252 CG LYS A 58 19.427 -5.789 -6.075 1.00 0.00 C ATOM 253 CD LYS A 58 20.001 -6.308 -4.755 1.00 0.00 C ATOM 254 CE LYS A 58 20.872 -7.544 -4.986 1.00 0.00 C ATOM 255 NZ LYS A 58 22.305 -7.203 -4.841 1.00 0.00 N ATOM 0 H LYS A 58 19.108 -3.487 -5.143 1.00 0.00 H new ATOM 0 HA LYS A 58 20.761 -2.993 -7.553 1.00 0.00 H new ATOM 0 HB2 LYS A 58 20.685 -5.419 -7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.391 -4.915 -6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.539 -5.189 -5.878 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.113 -6.629 -6.694 1.00 0.00 H new ATOM 0 HD2 LYS A 58 20.592 -5.526 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 58 19.188 -6.554 -4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 58 20.604 -8.324 -4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 58 20.687 -7.946 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 22.872 -8.075 -4.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 22.598 -6.592 -5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.453 -6.702 -3.942 1.00 0.00 H new ATOM 269 N THR A 59 18.931 -3.964 -9.205 1.00 0.00 N ATOM 270 CA THR A 59 17.871 -3.964 -10.197 1.00 0.00 C ATOM 271 C THR A 59 16.963 -5.182 -10.008 1.00 0.00 C ATOM 272 O THR A 59 16.040 -5.152 -9.196 1.00 0.00 O ATOM 273 CB THR A 59 18.518 -3.898 -11.582 1.00 0.00 C ATOM 274 OG1 THR A 59 18.672 -2.503 -11.827 1.00 0.00 O ATOM 275 CG2 THR A 59 17.576 -4.370 -12.692 1.00 0.00 C ATOM 0 H THR A 59 19.808 -4.380 -9.519 1.00 0.00 H new ATOM 0 HA THR A 59 17.224 -3.094 -10.083 1.00 0.00 H new ATOM 0 HB THR A 59 19.422 -4.508 -11.590 1.00 0.00 H new ATOM 0 HG1 THR A 59 19.087 -2.369 -12.705 1.00 0.00 H new ATOM 0 HG21 THR A 59 18.085 -4.303 -13.654 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.285 -5.404 -12.507 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.687 -3.740 -12.707 1.00 0.00 H new ATOM 283 N CYS A 60 17.258 -6.223 -10.773 1.00 0.00 N ATOM 284 CA CYS A 60 16.480 -7.448 -10.700 1.00 0.00 C ATOM 285 C CYS A 60 17.039 -8.434 -11.728 1.00 0.00 C ATOM 286 O CYS A 60 16.512 -8.546 -12.836 1.00 0.00 O ATOM 287 CB CYS A 60 14.987 -7.185 -10.913 1.00 0.00 C ATOM 288 SG CYS A 60 13.873 -8.249 -9.927 1.00 0.00 S ATOM 0 H CYS A 60 18.024 -6.243 -11.446 1.00 0.00 H new ATOM 0 HA CYS A 60 16.566 -7.877 -9.702 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.778 -6.143 -10.672 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.755 -7.321 -11.969 1.00 0.00 H new ATOM 0 HG CYS A 60 13.888 -9.457 -10.408 1.00 0.00 H new ATOM 293 N ASP A 61 18.096 -9.123 -11.327 1.00 0.00 N ATOM 294 CA ASP A 61 18.732 -10.095 -12.200 1.00 0.00 C ATOM 295 C ASP A 61 18.834 -11.437 -11.473 1.00 0.00 C ATOM 296 O ASP A 61 18.251 -11.614 -10.404 1.00 0.00 O ATOM 297 CB ASP A 61 20.146 -9.653 -12.579 1.00 0.00 C ATOM 298 CG ASP A 61 21.110 -9.487 -11.402 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.737 -8.751 -10.464 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.197 -10.100 -11.468 1.00 0.00 O ATOM 0 H ASP A 61 18.529 -9.028 -10.408 1.00 0.00 H new ATOM 0 HA ASP A 61 18.128 -10.183 -13.103 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.565 -10.383 -13.272 1.00 0.00 H new ATOM 0 HB3 ASP A 61 20.083 -8.705 -13.114 1.00 0.00 H new ATOM 305 N THR A 62 19.581 -12.347 -12.080 1.00 0.00 N ATOM 306 CA THR A 62 19.769 -13.667 -11.504 1.00 0.00 C ATOM 307 C THR A 62 20.377 -13.558 -10.104 1.00 0.00 C ATOM 308 O THR A 62 20.374 -14.524 -9.344 1.00 0.00 O ATOM 309 CB THR A 62 20.619 -14.491 -12.473 1.00 0.00 C ATOM 310 OG1 THR A 62 19.708 -15.448 -13.007 1.00 0.00 O ATOM 311 CG2 THR A 62 21.671 -15.338 -11.755 1.00 0.00 C ATOM 0 H THR A 62 20.064 -12.196 -12.966 1.00 0.00 H new ATOM 0 HA THR A 62 18.816 -14.178 -11.371 1.00 0.00 H new ATOM 0 HB THR A 62 21.112 -13.824 -13.180 1.00 0.00 H new ATOM 0 HG1 THR A 62 18.988 -15.610 -12.362 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.246 -15.903 -12.489 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.340 -14.687 -11.192 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.177 -16.029 -11.071 1.00 0.00 H new ATOM 319 N SER A 63 20.884 -12.370 -9.807 1.00 0.00 N ATOM 320 CA SER A 63 21.495 -12.121 -8.512 1.00 0.00 C ATOM 321 C SER A 63 20.575 -11.246 -7.659 1.00 0.00 C ATOM 322 O SER A 63 21.027 -10.597 -6.717 1.00 0.00 O ATOM 323 CB SER A 63 22.865 -11.456 -8.668 1.00 0.00 C ATOM 324 OG SER A 63 23.679 -11.634 -7.513 1.00 0.00 O ATOM 0 H SER A 63 20.884 -11.570 -10.440 1.00 0.00 H new ATOM 0 HA SER A 63 21.641 -13.079 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.373 -11.873 -9.538 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.732 -10.391 -8.857 1.00 0.00 H new ATOM 0 HG SER A 63 23.170 -11.386 -6.713 1.00 0.00 H new ATOM 330 N CYS A 64 19.299 -11.257 -8.019 1.00 0.00 N ATOM 331 CA CYS A 64 18.311 -10.473 -7.299 1.00 0.00 C ATOM 332 C CYS A 64 17.130 -11.384 -6.959 1.00 0.00 C ATOM 333 O CYS A 64 16.991 -11.882 -5.846 1.00 0.00 O ATOM 334 CB CYS A 64 17.873 -9.243 -8.096 1.00 0.00 C ATOM 335 SG CYS A 64 16.957 -7.987 -7.130 1.00 0.00 S ATOM 0 H CYS A 64 18.927 -11.797 -8.800 1.00 0.00 H new ATOM 0 HA CYS A 64 18.749 -10.089 -6.378 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.757 -8.774 -8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.247 -9.570 -8.926 1.00 0.00 H new ATOM 0 HG CYS A 64 17.570 -7.774 -6.003 1.00 0.00 H new ATOM 340 N CYS A 65 16.271 -11.590 -7.961 1.00 0.00 N ATOM 341 CA CYS A 65 15.099 -12.430 -7.807 1.00 0.00 C ATOM 342 C CYS A 65 15.111 -13.520 -8.869 1.00 0.00 C ATOM 343 O CYS A 65 14.484 -14.557 -8.660 1.00 0.00 O ATOM 344 CB CYS A 65 13.842 -11.573 -7.924 1.00 0.00 C ATOM 345 SG CYS A 65 13.874 -10.317 -6.621 1.00 0.00 S ATOM 0 H CYS A 65 16.374 -11.180 -8.889 1.00 0.00 H new ATOM 0 HA CYS A 65 15.108 -12.903 -6.825 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.797 -11.099 -8.905 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.951 -12.194 -7.829 1.00 0.00 H new ATOM 0 HG CYS A 65 13.538 -9.165 -7.121 1.00 0.00 H new ATOM 350 N GLN A 66 15.808 -13.274 -9.968 1.00 0.00 N ATOM 351 CA GLN A 66 15.882 -14.251 -11.042 1.00 0.00 C ATOM 352 C GLN A 66 16.883 -15.353 -10.689 1.00 0.00 C ATOM 353 O GLN A 66 17.425 -16.011 -11.576 1.00 0.00 O ATOM 354 CB GLN A 66 16.249 -13.581 -12.367 1.00 0.00 C ATOM 355 CG GLN A 66 15.721 -12.146 -12.422 1.00 0.00 C ATOM 356 CD GLN A 66 14.258 -12.083 -11.979 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.986 -11.084 -11.146 1.00 0.00 O flip ATOM 358 NE2 GLN A 66 13.429 -12.890 -12.369 1.00 0.00 N flip ATOM 0 H GLN A 66 16.327 -12.413 -10.139 1.00 0.00 H new ATOM 0 HA GLN A 66 14.899 -14.706 -11.162 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.332 -13.578 -12.489 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.836 -14.156 -13.196 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.327 -11.507 -11.780 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.815 -11.759 -13.437 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.704 -13.635 -13.009 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.461 -12.820 -12.054 1.00 0.00 H new