USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=17 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 -62:sc= -1.98 USER MOD Set 1.2: A 39 CYS SG : rot 113:sc= -2.8! USER MOD Set 1.3: A 41 CYS SG : rot 73:sc= 0.215 USER MOD Set 1.4: A 42 CYS SG : rot 20:sc= 0.24 USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.02 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -2.29! USER MOD Set 1.7: A 53 CYS SG : rot 180:sc= 0.00995 USER MOD Set 1.8: A 55 CYS SG : rot 74:sc= 0.505 USER MOD Set 1.9: A 60 CYS SG : rot 141:sc= 1.18 USER MOD Set 1.10: A 64 CYS SG : rot 172:sc= -3.83! USER MOD Set 1.11: A 65 CYS SG : rot 69:sc= -5.07! USER MOD Set 1.12: A 66 GLN : amide:sc= -0.171 K(o=-15,f=-16) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -50:sc= 0.0441 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.668 -4.588 -3.824 1.00 0.00 N ATOM 13 CA CYS A 38 6.080 -4.493 -3.495 1.00 0.00 C ATOM 14 C CYS A 38 6.757 -3.593 -4.529 1.00 0.00 C ATOM 15 O CYS A 38 7.120 -2.451 -4.260 1.00 0.00 O ATOM 16 CB CYS A 38 6.737 -5.874 -3.423 1.00 0.00 C ATOM 17 SG CYS A 38 8.381 -5.900 -2.619 1.00 0.00 S ATOM 0 HA CYS A 38 6.196 -4.054 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.073 -6.549 -2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.837 -6.267 -4.435 1.00 0.00 H new ATOM 0 HG CYS A 38 9.211 -5.172 -3.305 1.00 0.00 H new ATOM 22 N CYS A 39 6.917 -4.142 -5.736 1.00 0.00 N ATOM 23 CA CYS A 39 7.538 -3.422 -6.831 1.00 0.00 C ATOM 24 C CYS A 39 6.943 -3.890 -8.151 1.00 0.00 C ATOM 25 O CYS A 39 6.654 -5.077 -8.283 1.00 0.00 O ATOM 26 CB CYS A 39 9.045 -3.657 -6.802 1.00 0.00 C ATOM 27 SG CYS A 39 9.354 -5.438 -6.709 1.00 0.00 S ATOM 0 H CYS A 39 6.620 -5.089 -5.972 1.00 0.00 H new ATOM 0 HA CYS A 39 7.350 -2.353 -6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.510 -3.239 -7.695 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.490 -3.151 -5.945 1.00 0.00 H new ATOM 0 HG CYS A 39 9.912 -5.840 -7.812 1.00 0.00 H new ATOM 32 N PRO A 40 6.766 -2.942 -9.110 1.00 0.00 N ATOM 33 CA PRO A 40 6.203 -3.285 -10.406 1.00 0.00 C ATOM 34 C PRO A 40 7.229 -4.020 -11.271 1.00 0.00 C ATOM 35 O PRO A 40 7.051 -4.141 -12.482 1.00 0.00 O ATOM 36 CB PRO A 40 5.761 -1.960 -11.005 1.00 0.00 C ATOM 37 CG PRO A 40 6.508 -0.883 -10.236 1.00 0.00 C ATOM 38 CD PRO A 40 7.096 -1.525 -8.989 1.00 0.00 C ATOM 0 HA PRO A 40 5.361 -3.974 -10.331 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.996 -1.915 -12.068 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.683 -1.830 -10.911 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.297 -0.452 -10.852 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.834 -0.070 -9.966 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.174 -1.373 -8.936 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.669 -1.095 -8.083 1.00 0.00 H new ATOM 46 N CYS A 41 8.278 -4.493 -10.616 1.00 0.00 N ATOM 47 CA CYS A 41 9.332 -5.214 -11.311 1.00 0.00 C ATOM 48 C CYS A 41 9.334 -6.660 -10.811 1.00 0.00 C ATOM 49 O CYS A 41 10.256 -7.420 -11.105 1.00 0.00 O ATOM 50 CB CYS A 41 10.694 -4.543 -11.124 1.00 0.00 C ATOM 51 SG CYS A 41 11.874 -5.479 -10.084 1.00 0.00 S ATOM 0 H CYS A 41 8.422 -4.392 -9.611 1.00 0.00 H new ATOM 0 HA CYS A 41 9.139 -5.202 -12.384 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.143 -4.384 -12.105 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.541 -3.559 -10.680 1.00 0.00 H new ATOM 0 HG CYS A 41 12.302 -6.516 -10.740 1.00 0.00 H new ATOM 56 N CYS A 42 8.293 -6.997 -10.065 1.00 0.00 N ATOM 57 CA CYS A 42 8.163 -8.338 -9.523 1.00 0.00 C ATOM 58 C CYS A 42 6.674 -8.668 -9.408 1.00 0.00 C ATOM 59 O CYS A 42 5.833 -7.770 -9.411 1.00 0.00 O ATOM 60 CB CYS A 42 8.883 -8.478 -8.180 1.00 0.00 C ATOM 61 SG CYS A 42 10.693 -8.723 -8.301 1.00 0.00 S ATOM 0 H CYS A 42 7.531 -6.364 -9.823 1.00 0.00 H new ATOM 0 HA CYS A 42 8.642 -9.051 -10.194 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.690 -7.585 -7.586 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.452 -9.320 -7.639 1.00 0.00 H new ATOM 0 HG CYS A 42 11.107 -8.328 -9.468 1.00 0.00 H new ATOM 66 N PRO A 43 6.384 -9.994 -9.309 1.00 0.00 N ATOM 67 CA PRO A 43 5.011 -10.453 -9.193 1.00 0.00 C ATOM 68 C PRO A 43 4.461 -10.193 -7.789 1.00 0.00 C ATOM 69 O PRO A 43 5.224 -9.942 -6.857 1.00 0.00 O ATOM 70 CB PRO A 43 5.060 -11.931 -9.546 1.00 0.00 C ATOM 71 CG PRO A 43 6.513 -12.348 -9.394 1.00 0.00 C ATOM 72 CD PRO A 43 7.353 -11.085 -9.302 1.00 0.00 C ATOM 0 HA PRO A 43 4.332 -9.919 -9.858 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.416 -12.512 -8.886 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.709 -12.101 -10.564 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.643 -12.959 -8.501 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.827 -12.954 -10.244 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.954 -11.075 -8.393 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.044 -11.007 -10.142 1.00 0.00 H new ATOM 80 N SER A 44 3.142 -10.260 -7.684 1.00 0.00 N ATOM 81 CA SER A 44 2.482 -10.033 -6.409 1.00 0.00 C ATOM 82 C SER A 44 2.791 -11.183 -5.448 1.00 0.00 C ATOM 83 O SER A 44 1.888 -11.909 -5.033 1.00 0.00 O ATOM 84 CB SER A 44 0.970 -9.886 -6.591 1.00 0.00 C ATOM 85 OG SER A 44 0.438 -10.877 -7.466 1.00 0.00 O ATOM 0 H SER A 44 2.513 -10.468 -8.460 1.00 0.00 H new ATOM 0 HA SER A 44 2.863 -9.103 -5.987 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.479 -9.959 -5.620 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.747 -8.895 -6.987 1.00 0.00 H new ATOM 0 HG SER A 44 -0.530 -10.750 -7.554 1.00 0.00 H new ATOM 91 N GLY A 45 4.068 -11.313 -5.123 1.00 0.00 N ATOM 92 CA GLY A 45 4.508 -12.363 -4.219 1.00 0.00 C ATOM 93 C GLY A 45 6.030 -12.353 -4.066 1.00 0.00 C ATOM 94 O GLY A 45 6.561 -11.729 -3.149 1.00 0.00 O ATOM 0 H GLY A 45 4.813 -10.709 -5.469 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.040 -12.228 -3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.183 -13.333 -4.597 1.00 0.00 H new ATOM 98 N CYS A 46 6.689 -13.052 -4.979 1.00 0.00 N ATOM 99 CA CYS A 46 8.140 -13.132 -4.958 1.00 0.00 C ATOM 100 C CYS A 46 8.589 -13.326 -3.507 1.00 0.00 C ATOM 101 O CYS A 46 8.720 -12.357 -2.760 1.00 0.00 O ATOM 102 CB CYS A 46 8.783 -11.899 -5.594 1.00 0.00 C ATOM 103 SG CYS A 46 10.598 -12.004 -5.806 1.00 0.00 S ATOM 0 H CYS A 46 6.245 -13.568 -5.738 1.00 0.00 H new ATOM 0 HA CYS A 46 8.469 -13.982 -5.556 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.326 -11.731 -6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.553 -11.029 -4.980 1.00 0.00 H new ATOM 0 HG CYS A 46 11.035 -10.909 -6.354 1.00 0.00 H new ATOM 108 N THR A 47 8.811 -14.582 -3.154 1.00 0.00 N ATOM 109 CA THR A 47 9.242 -14.915 -1.806 1.00 0.00 C ATOM 110 C THR A 47 10.584 -14.248 -1.495 1.00 0.00 C ATOM 111 O THR A 47 11.002 -14.194 -0.340 1.00 0.00 O ATOM 112 CB THR A 47 9.280 -16.440 -1.686 1.00 0.00 C ATOM 113 OG1 THR A 47 9.620 -16.884 -2.996 1.00 0.00 O ATOM 114 CG2 THR A 47 7.896 -17.042 -1.434 1.00 0.00 C ATOM 0 H THR A 47 8.701 -15.382 -3.777 1.00 0.00 H new ATOM 0 HA THR A 47 8.544 -14.532 -1.061 1.00 0.00 H new ATOM 0 HB THR A 47 9.952 -16.723 -0.876 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.668 -17.863 -3.008 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.979 -18.126 -1.357 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.489 -16.642 -0.505 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.232 -16.787 -2.260 1.00 0.00 H new ATOM 122 N LYS A 48 11.222 -13.755 -2.547 1.00 0.00 N ATOM 123 CA LYS A 48 12.506 -13.094 -2.401 1.00 0.00 C ATOM 124 C LYS A 48 12.291 -11.692 -1.828 1.00 0.00 C ATOM 125 O LYS A 48 13.024 -11.223 -0.961 1.00 0.00 O ATOM 126 CB LYS A 48 13.269 -13.104 -3.727 1.00 0.00 C ATOM 127 CG LYS A 48 14.317 -14.219 -3.748 1.00 0.00 C ATOM 128 CD LYS A 48 15.611 -13.742 -4.410 1.00 0.00 C ATOM 129 CE LYS A 48 15.995 -14.649 -5.581 1.00 0.00 C ATOM 130 NZ LYS A 48 16.650 -15.881 -5.089 1.00 0.00 N ATOM 0 H LYS A 48 10.872 -13.801 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 48 13.134 -13.636 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.570 -13.241 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.755 -12.140 -3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.525 -14.547 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 48 13.925 -15.082 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.487 -12.719 -4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.416 -13.730 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.105 -14.908 -6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.666 -14.118 -6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.904 -16.485 -5.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.510 -15.630 -4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.997 -16.395 -4.464 1.00 0.00 H new ATOM 144 N CYS A 49 11.252 -11.026 -2.339 1.00 0.00 N ATOM 145 CA CYS A 49 10.908 -9.687 -1.903 1.00 0.00 C ATOM 146 C CYS A 49 10.165 -9.758 -0.578 1.00 0.00 C ATOM 147 O CYS A 49 9.883 -8.709 0.000 1.00 0.00 O ATOM 148 CB CYS A 49 10.052 -9.010 -2.970 1.00 0.00 C ATOM 149 SG CYS A 49 11.146 -8.183 -4.152 1.00 0.00 S ATOM 0 H CYS A 49 10.636 -11.403 -3.059 1.00 0.00 H new ATOM 0 HA CYS A 49 11.814 -9.099 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.432 -9.747 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.377 -8.288 -2.511 1.00 0.00 H new ATOM 0 HG CYS A 49 10.433 -7.602 -5.070 1.00 0.00 H new ATOM 154 N ALA A 50 9.864 -10.967 -0.126 1.00 0.00 N ATOM 155 CA ALA A 50 9.154 -11.143 1.129 1.00 0.00 C ATOM 156 C ALA A 50 10.073 -10.750 2.288 1.00 0.00 C ATOM 157 O ALA A 50 9.608 -10.534 3.407 1.00 0.00 O ATOM 158 CB ALA A 50 8.661 -12.587 1.239 1.00 0.00 C ATOM 0 H ALA A 50 10.099 -11.835 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 50 8.278 -10.496 1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.128 -12.719 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.990 -12.807 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.513 -13.266 1.206 1.00 0.00 H new ATOM 164 N SER A 51 11.359 -10.670 1.981 1.00 0.00 N ATOM 165 CA SER A 51 12.347 -10.307 2.983 1.00 0.00 C ATOM 166 C SER A 51 12.392 -8.786 3.147 1.00 0.00 C ATOM 167 O SER A 51 13.017 -8.277 4.075 1.00 0.00 O ATOM 168 CB SER A 51 13.731 -10.842 2.612 1.00 0.00 C ATOM 169 OG SER A 51 14.407 -11.399 3.737 1.00 0.00 O ATOM 0 H SER A 51 11.740 -10.850 1.052 1.00 0.00 H new ATOM 0 HA SER A 51 12.055 -10.760 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.630 -11.602 1.837 1.00 0.00 H new ATOM 0 HB3 SER A 51 14.331 -10.035 2.191 1.00 0.00 H new ATOM 0 HG SER A 51 15.286 -11.731 3.459 1.00 0.00 H new ATOM 175 N GLY A 52 11.721 -8.104 2.230 1.00 0.00 N ATOM 176 CA GLY A 52 11.677 -6.652 2.261 1.00 0.00 C ATOM 177 C GLY A 52 12.154 -6.061 0.933 1.00 0.00 C ATOM 178 O GLY A 52 12.899 -5.081 0.917 1.00 0.00 O ATOM 0 H GLY A 52 11.204 -8.530 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.659 -6.320 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.303 -6.283 3.073 1.00 0.00 H new ATOM 182 N CYS A 53 11.707 -6.681 -0.149 1.00 0.00 N ATOM 183 CA CYS A 53 12.079 -6.228 -1.478 1.00 0.00 C ATOM 184 C CYS A 53 13.598 -6.357 -1.622 1.00 0.00 C ATOM 185 O CYS A 53 14.350 -5.645 -0.960 1.00 0.00 O ATOM 186 CB CYS A 53 11.600 -4.799 -1.744 1.00 0.00 C ATOM 187 SG CYS A 53 11.787 -4.237 -3.476 1.00 0.00 S ATOM 0 H CYS A 53 11.091 -7.493 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 53 11.589 -6.850 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.549 -4.725 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.151 -4.119 -1.095 1.00 0.00 H new ATOM 0 HG CYS A 53 11.349 -3.018 -3.586 1.00 0.00 H new ATOM 192 N VAL A 54 14.001 -7.270 -2.492 1.00 0.00 N ATOM 193 CA VAL A 54 15.416 -7.502 -2.732 1.00 0.00 C ATOM 194 C VAL A 54 15.889 -6.603 -3.877 1.00 0.00 C ATOM 195 O VAL A 54 17.042 -6.638 -4.297 1.00 0.00 O ATOM 196 CB VAL A 54 15.665 -8.988 -2.997 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.474 -9.833 -2.543 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.985 -9.236 -4.472 1.00 0.00 C ATOM 0 H VAL A 54 13.373 -7.858 -3.040 1.00 0.00 H new ATOM 0 HA VAL A 54 16.001 -7.240 -1.850 1.00 0.00 H new ATOM 0 HB VAL A 54 16.533 -9.292 -2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 54 14.677 -10.885 -2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.313 -9.691 -1.474 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.581 -9.526 -3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.158 -10.300 -4.633 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.147 -8.907 -5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.879 -8.677 -4.749 1.00 0.00 H new ATOM 208 N CYS A 55 14.956 -5.788 -4.376 1.00 0.00 N ATOM 209 CA CYS A 55 15.240 -4.870 -5.462 1.00 0.00 C ATOM 210 C CYS A 55 15.664 -3.523 -4.894 1.00 0.00 C ATOM 211 O CYS A 55 16.188 -2.702 -5.644 1.00 0.00 O ATOM 212 CB CYS A 55 14.001 -4.724 -6.339 1.00 0.00 C ATOM 213 SG CYS A 55 13.137 -6.313 -6.394 1.00 0.00 S ATOM 0 H CYS A 55 13.995 -5.752 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 55 16.055 -5.258 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.345 -3.951 -5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.285 -4.413 -7.345 1.00 0.00 H new ATOM 0 HG CYS A 55 12.542 -6.523 -5.258 1.00 0.00 H new ATOM 218 N LYS A 56 15.435 -3.322 -3.605 1.00 0.00 N ATOM 219 CA LYS A 56 15.802 -2.070 -2.966 1.00 0.00 C ATOM 220 C LYS A 56 17.254 -1.733 -3.307 1.00 0.00 C ATOM 221 O LYS A 56 17.635 -0.564 -3.337 1.00 0.00 O ATOM 222 CB LYS A 56 15.521 -2.132 -1.463 1.00 0.00 C ATOM 223 CG LYS A 56 14.839 -0.851 -0.979 1.00 0.00 C ATOM 224 CD LYS A 56 15.832 0.311 -0.921 1.00 0.00 C ATOM 225 CE LYS A 56 15.410 1.441 -1.863 1.00 0.00 C ATOM 226 NZ LYS A 56 14.774 2.539 -1.101 1.00 0.00 N ATOM 0 H LYS A 56 15.000 -4.005 -2.985 1.00 0.00 H new ATOM 0 HA LYS A 56 15.188 -1.254 -3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 56 14.887 -2.991 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.455 -2.278 -0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.016 -0.598 -1.648 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.408 -1.015 0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 56 15.896 0.688 0.100 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.827 -0.042 -1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 56 16.280 1.819 -2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.715 1.059 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.493 3.298 -1.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.932 2.178 -0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.449 2.914 -0.404 1.00 0.00 H new ATOM 240 N GLY A 57 18.028 -2.780 -3.557 1.00 0.00 N ATOM 241 CA GLY A 57 19.430 -2.611 -3.895 1.00 0.00 C ATOM 242 C GLY A 57 19.641 -2.681 -5.408 1.00 0.00 C ATOM 243 O GLY A 57 19.449 -1.691 -6.112 1.00 0.00 O ATOM 0 H GLY A 57 17.709 -3.749 -3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 57 19.785 -1.652 -3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.022 -3.385 -3.405 1.00 0.00 H new ATOM 247 N LYS A 58 20.035 -3.861 -5.865 1.00 0.00 N ATOM 248 CA LYS A 58 20.275 -4.073 -7.282 1.00 0.00 C ATOM 249 C LYS A 58 18.958 -3.922 -8.046 1.00 0.00 C ATOM 250 O LYS A 58 17.907 -3.714 -7.442 1.00 0.00 O ATOM 251 CB LYS A 58 20.970 -5.416 -7.513 1.00 0.00 C ATOM 252 CG LYS A 58 20.131 -6.570 -6.958 1.00 0.00 C ATOM 253 CD LYS A 58 20.896 -7.330 -5.872 1.00 0.00 C ATOM 254 CE LYS A 58 20.289 -7.072 -4.491 1.00 0.00 C ATOM 255 NZ LYS A 58 19.764 -8.329 -3.913 1.00 0.00 N ATOM 0 H LYS A 58 20.194 -4.680 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 58 20.957 -3.317 -7.670 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.138 -5.564 -8.580 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.949 -5.410 -7.034 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.199 -6.182 -6.548 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.865 -7.252 -7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 58 20.876 -8.398 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.942 -7.023 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.044 -6.648 -3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 58 19.487 -6.339 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.356 -8.136 -2.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.029 -8.718 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 20.538 -9.017 -3.818 1.00 0.00 H new ATOM 269 N THR A 59 19.058 -4.035 -9.362 1.00 0.00 N ATOM 270 CA THR A 59 17.887 -3.914 -10.215 1.00 0.00 C ATOM 271 C THR A 59 16.943 -5.098 -9.995 1.00 0.00 C ATOM 272 O THR A 59 16.050 -5.037 -9.151 1.00 0.00 O ATOM 273 CB THR A 59 18.368 -3.780 -11.661 1.00 0.00 C ATOM 274 OG1 THR A 59 18.409 -2.373 -11.883 1.00 0.00 O ATOM 275 CG2 THR A 59 17.335 -4.286 -12.670 1.00 0.00 C ATOM 0 H THR A 59 19.932 -4.209 -9.859 1.00 0.00 H new ATOM 0 HA THR A 59 17.306 -3.026 -9.967 1.00 0.00 H new ATOM 0 HB THR A 59 19.300 -4.332 -11.787 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.713 -2.195 -12.798 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.726 -4.168 -13.681 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.128 -5.339 -12.481 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.415 -3.711 -12.568 1.00 0.00 H new ATOM 283 N CYS A 60 17.173 -6.149 -10.770 1.00 0.00 N ATOM 284 CA CYS A 60 16.354 -7.344 -10.671 1.00 0.00 C ATOM 285 C CYS A 60 16.838 -8.346 -11.721 1.00 0.00 C ATOM 286 O CYS A 60 16.263 -8.442 -12.804 1.00 0.00 O ATOM 287 CB CYS A 60 14.866 -7.026 -10.829 1.00 0.00 C ATOM 288 SG CYS A 60 13.747 -8.066 -9.822 1.00 0.00 S ATOM 0 H CYS A 60 17.915 -6.197 -11.469 1.00 0.00 H new ATOM 0 HA CYS A 60 16.461 -7.779 -9.677 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.702 -5.981 -10.566 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.595 -7.137 -11.879 1.00 0.00 H new ATOM 0 HG CYS A 60 12.780 -7.335 -9.353 1.00 0.00 H new ATOM 293 N ASP A 61 17.891 -9.068 -11.364 1.00 0.00 N ATOM 294 CA ASP A 61 18.458 -10.058 -12.263 1.00 0.00 C ATOM 295 C ASP A 61 18.612 -11.386 -11.518 1.00 0.00 C ATOM 296 O ASP A 61 18.081 -11.552 -10.421 1.00 0.00 O ATOM 297 CB ASP A 61 19.842 -9.628 -12.753 1.00 0.00 C ATOM 298 CG ASP A 61 20.894 -9.460 -11.655 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.522 -9.657 -10.477 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.047 -9.138 -12.017 1.00 0.00 O ATOM 0 H ASP A 61 18.366 -8.987 -10.465 1.00 0.00 H new ATOM 0 HA ASP A 61 17.789 -10.161 -13.117 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.202 -10.366 -13.470 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.744 -8.684 -13.289 1.00 0.00 H new ATOM 305 N THR A 62 19.340 -12.298 -12.145 1.00 0.00 N ATOM 306 CA THR A 62 19.570 -13.607 -11.556 1.00 0.00 C ATOM 307 C THR A 62 20.253 -13.465 -10.194 1.00 0.00 C ATOM 308 O THR A 62 20.304 -14.420 -9.420 1.00 0.00 O ATOM 309 CB THR A 62 20.376 -14.439 -12.555 1.00 0.00 C ATOM 310 OG1 THR A 62 19.447 -15.415 -13.022 1.00 0.00 O ATOM 311 CG2 THR A 62 21.474 -15.264 -11.879 1.00 0.00 C ATOM 0 H THR A 62 19.778 -12.157 -13.055 1.00 0.00 H new ATOM 0 HA THR A 62 18.631 -14.125 -11.362 1.00 0.00 H new ATOM 0 HB THR A 62 20.823 -13.780 -13.299 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.886 -15.997 -13.677 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.016 -15.836 -12.633 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.165 -14.597 -11.363 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.024 -15.948 -11.159 1.00 0.00 H new ATOM 319 N SER A 63 20.759 -12.267 -9.942 1.00 0.00 N ATOM 320 CA SER A 63 21.435 -11.989 -8.687 1.00 0.00 C ATOM 321 C SER A 63 20.557 -11.097 -7.806 1.00 0.00 C ATOM 322 O SER A 63 21.056 -10.428 -6.903 1.00 0.00 O ATOM 323 CB SER A 63 22.793 -11.325 -8.928 1.00 0.00 C ATOM 324 OG SER A 63 23.669 -11.482 -7.815 1.00 0.00 O ATOM 0 H SER A 63 20.714 -11.477 -10.586 1.00 0.00 H new ATOM 0 HA SER A 63 21.609 -12.936 -8.175 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.255 -11.756 -9.816 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.647 -10.263 -9.128 1.00 0.00 H new ATOM 0 HG SER A 63 23.204 -11.219 -6.993 1.00 0.00 H new ATOM 330 N CYS A 64 19.266 -11.117 -8.100 1.00 0.00 N ATOM 331 CA CYS A 64 18.314 -10.319 -7.346 1.00 0.00 C ATOM 332 C CYS A 64 17.143 -11.218 -6.946 1.00 0.00 C ATOM 333 O CYS A 64 17.044 -11.693 -5.817 1.00 0.00 O ATOM 334 CB CYS A 64 17.849 -9.095 -8.138 1.00 0.00 C ATOM 335 SG CYS A 64 16.986 -7.821 -7.147 1.00 0.00 S ATOM 0 H CYS A 64 18.856 -11.673 -8.850 1.00 0.00 H new ATOM 0 HA CYS A 64 18.794 -9.929 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.716 -8.638 -8.615 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.184 -9.427 -8.935 1.00 0.00 H new ATOM 0 HG CYS A 64 16.794 -6.761 -7.875 1.00 0.00 H new ATOM 340 N CYS A 65 16.249 -11.444 -7.911 1.00 0.00 N ATOM 341 CA CYS A 65 15.081 -12.276 -7.698 1.00 0.00 C ATOM 342 C CYS A 65 15.051 -13.387 -8.738 1.00 0.00 C ATOM 343 O CYS A 65 14.437 -14.422 -8.480 1.00 0.00 O ATOM 344 CB CYS A 65 13.823 -11.418 -7.782 1.00 0.00 C ATOM 345 SG CYS A 65 13.914 -10.127 -6.516 1.00 0.00 S ATOM 0 H CYS A 65 16.320 -11.056 -8.851 1.00 0.00 H new ATOM 0 HA CYS A 65 15.125 -12.731 -6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.736 -10.971 -8.772 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.936 -12.033 -7.631 1.00 0.00 H new ATOM 0 HG CYS A 65 14.854 -9.283 -6.823 1.00 0.00 H new ATOM 350 N GLN A 66 15.696 -13.160 -9.871 1.00 0.00 N ATOM 351 CA GLN A 66 15.726 -14.156 -10.929 1.00 0.00 C ATOM 352 C GLN A 66 16.728 -15.261 -10.589 1.00 0.00 C ATOM 353 O GLN A 66 16.345 -16.414 -10.400 1.00 0.00 O ATOM 354 CB GLN A 66 16.056 -13.514 -12.278 1.00 0.00 C ATOM 355 CG GLN A 66 15.383 -12.146 -12.414 1.00 0.00 C ATOM 356 CD GLN A 66 13.883 -12.242 -12.130 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.218 -13.201 -12.486 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.388 -11.198 -11.472 1.00 0.00 N ATOM 0 H GLN A 66 16.203 -12.300 -10.081 1.00 0.00 H new ATOM 0 HA GLN A 66 14.735 -14.602 -11.009 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.136 -13.404 -12.378 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.726 -14.167 -13.086 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.843 -11.440 -11.723 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.542 -11.757 -13.420 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.000 -10.428 -11.203 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.396 -11.168 -11.236 1.00 0.00 H new