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 71:sc= -1.59! USER MOD Set 1.2: A 39 CYS SG : rot -172:sc= -2.05! USER MOD Set 1.3: A 41 CYS SG : rot 80:sc= 0.0134! USER MOD Set 1.4: A 42 CYS SG : rot 123:sc= -0.217 USER MOD Set 1.5: A 46 CYS SG : rot 164:sc= -0.71 USER MOD Set 1.6: A 49 CYS SG : rot -110:sc= -1.57! USER MOD Set 1.7: A 53 CYS SG : rot 180:sc= -0.195 USER MOD Set 1.8: A 55 CYS SG : rot 79:sc= 0.541 USER MOD Set 1.9: A 60 CYS SG : rot 140:sc= 0.807 USER MOD Set 1.10: A 64 CYS SG : rot 150:sc= -3.25 USER MOD Set 1.11: A 65 CYS SG : rot 69:sc= -4.82! USER MOD Set 1.12: A 66 GLN : amide:sc= -2.34! C(o=-15!,f=-17!) USER MOD Single : A 44 SER OG : rot 180:sc= 0.00779 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 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= 0.0586 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 5.454 -4.585 -3.462 1.00 0.00 N ATOM 13 CA CYS A 38 6.612 -3.805 -3.063 1.00 0.00 C ATOM 14 C CYS A 38 7.141 -3.065 -4.292 1.00 0.00 C ATOM 15 O CYS A 38 7.279 -1.844 -4.307 1.00 0.00 O ATOM 16 CB CYS A 38 7.690 -4.681 -2.418 1.00 0.00 C ATOM 17 SG CYS A 38 7.982 -6.281 -3.258 1.00 0.00 S ATOM 0 HA CYS A 38 6.320 -3.081 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.626 -4.123 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.409 -4.876 -1.383 1.00 0.00 H new ATOM 0 HG CYS A 38 8.583 -6.073 -4.392 1.00 0.00 H new ATOM 22 N CYS A 39 7.435 -3.843 -5.337 1.00 0.00 N ATOM 23 CA CYS A 39 7.943 -3.299 -6.580 1.00 0.00 C ATOM 24 C CYS A 39 7.175 -3.897 -7.750 1.00 0.00 C ATOM 25 O CYS A 39 6.910 -5.097 -7.733 1.00 0.00 O ATOM 26 CB CYS A 39 9.433 -3.605 -6.697 1.00 0.00 C ATOM 27 SG CYS A 39 9.662 -5.401 -6.654 1.00 0.00 S ATOM 0 H CYS A 39 7.326 -4.857 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 39 7.807 -2.218 -6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.831 -3.195 -7.625 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.981 -3.135 -5.880 1.00 0.00 H new ATOM 0 HG CYS A 39 10.930 -5.675 -6.577 1.00 0.00 H new ATOM 32 N PRO A 40 6.827 -3.045 -8.751 1.00 0.00 N ATOM 33 CA PRO A 40 6.090 -3.516 -9.912 1.00 0.00 C ATOM 34 C PRO A 40 6.999 -4.307 -10.854 1.00 0.00 C ATOM 35 O PRO A 40 6.570 -4.732 -11.926 1.00 0.00 O ATOM 36 CB PRO A 40 5.520 -2.261 -10.552 1.00 0.00 C ATOM 37 CG PRO A 40 6.336 -1.104 -10.000 1.00 0.00 C ATOM 38 CD PRO A 40 7.123 -1.617 -8.805 1.00 0.00 C ATOM 0 HA PRO A 40 5.292 -4.211 -9.650 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.595 -2.308 -11.638 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.464 -2.144 -10.310 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.010 -0.715 -10.763 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.683 -0.284 -9.703 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.191 -1.439 -8.928 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.820 -1.115 -7.886 1.00 0.00 H new ATOM 46 N CYS A 41 8.240 -4.480 -10.421 1.00 0.00 N ATOM 47 CA CYS A 41 9.214 -5.212 -11.213 1.00 0.00 C ATOM 48 C CYS A 41 9.165 -6.682 -10.794 1.00 0.00 C ATOM 49 O CYS A 41 9.853 -7.521 -11.375 1.00 0.00 O ATOM 50 CB CYS A 41 10.619 -4.624 -11.067 1.00 0.00 C ATOM 51 SG CYS A 41 11.813 -5.696 -10.188 1.00 0.00 S ATOM 0 H CYS A 41 8.593 -4.126 -9.532 1.00 0.00 H new ATOM 0 HA CYS A 41 8.964 -5.127 -12.271 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.011 -4.406 -12.060 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.547 -3.674 -10.537 1.00 0.00 H new ATOM 0 HG CYS A 41 12.266 -6.601 -11.004 1.00 0.00 H new ATOM 56 N CYS A 42 8.345 -6.952 -9.789 1.00 0.00 N ATOM 57 CA CYS A 42 8.197 -8.307 -9.286 1.00 0.00 C ATOM 58 C CYS A 42 6.703 -8.603 -9.135 1.00 0.00 C ATOM 59 O CYS A 42 5.891 -7.684 -9.044 1.00 0.00 O ATOM 60 CB CYS A 42 8.954 -8.508 -7.973 1.00 0.00 C ATOM 61 SG CYS A 42 10.750 -8.807 -8.160 1.00 0.00 S ATOM 0 H CYS A 42 7.776 -6.255 -9.309 1.00 0.00 H new ATOM 0 HA CYS A 42 8.636 -9.010 -9.994 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.810 -7.626 -7.348 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.513 -9.351 -7.441 1.00 0.00 H new ATOM 0 HG CYS A 42 11.411 -7.908 -7.493 1.00 0.00 H new ATOM 66 N PRO A 43 6.379 -9.924 -9.112 1.00 0.00 N ATOM 67 CA PRO A 43 4.997 -10.352 -8.974 1.00 0.00 C ATOM 68 C PRO A 43 4.509 -10.172 -7.535 1.00 0.00 C ATOM 69 O PRO A 43 5.311 -9.983 -6.622 1.00 0.00 O ATOM 70 CB PRO A 43 4.988 -11.803 -9.427 1.00 0.00 C ATOM 71 CG PRO A 43 6.433 -12.269 -9.359 1.00 0.00 C ATOM 72 CD PRO A 43 7.314 -11.039 -9.218 1.00 0.00 C ATOM 0 HA PRO A 43 4.310 -9.757 -9.575 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.351 -12.409 -8.783 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.595 -11.894 -10.440 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.578 -12.941 -8.513 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.697 -12.826 -10.258 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.951 -11.107 -8.336 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.973 -10.923 -10.079 1.00 0.00 H new ATOM 80 N SER A 44 3.195 -10.237 -7.377 1.00 0.00 N ATOM 81 CA SER A 44 2.590 -10.082 -6.065 1.00 0.00 C ATOM 82 C SER A 44 2.938 -11.284 -5.184 1.00 0.00 C ATOM 83 O SER A 44 2.055 -12.040 -4.781 1.00 0.00 O ATOM 84 CB SER A 44 1.072 -9.927 -6.174 1.00 0.00 C ATOM 85 OG SER A 44 0.506 -10.840 -7.111 1.00 0.00 O ATOM 0 H SER A 44 2.532 -10.395 -8.136 1.00 0.00 H new ATOM 0 HA SER A 44 2.989 -9.176 -5.609 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.620 -10.087 -5.195 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.833 -8.906 -6.473 1.00 0.00 H new ATOM 0 HG SER A 44 -0.465 -10.710 -7.149 1.00 0.00 H new ATOM 91 N GLY A 45 4.228 -11.424 -4.912 1.00 0.00 N ATOM 92 CA GLY A 45 4.703 -12.521 -4.086 1.00 0.00 C ATOM 93 C GLY A 45 6.229 -12.500 -3.973 1.00 0.00 C ATOM 94 O GLY A 45 6.777 -11.940 -3.024 1.00 0.00 O ATOM 0 H GLY A 45 4.958 -10.796 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.260 -12.451 -3.093 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.379 -13.470 -4.514 1.00 0.00 H new ATOM 98 N CYS A 46 6.871 -13.116 -4.954 1.00 0.00 N ATOM 99 CA CYS A 46 8.323 -13.176 -4.977 1.00 0.00 C ATOM 100 C CYS A 46 8.816 -13.434 -3.551 1.00 0.00 C ATOM 101 O CYS A 46 9.002 -12.496 -2.776 1.00 0.00 O ATOM 102 CB CYS A 46 8.932 -11.904 -5.570 1.00 0.00 C ATOM 103 SG CYS A 46 10.725 -12.005 -5.927 1.00 0.00 S ATOM 0 H CYS A 46 6.413 -13.578 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 46 8.646 -13.991 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.405 -11.662 -6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.759 -11.079 -4.879 1.00 0.00 H new ATOM 0 HG CYS A 46 11.066 -11.030 -6.716 1.00 0.00 H new ATOM 108 N THR A 47 9.011 -14.708 -3.247 1.00 0.00 N ATOM 109 CA THR A 47 9.478 -15.101 -1.928 1.00 0.00 C ATOM 110 C THR A 47 10.748 -14.331 -1.562 1.00 0.00 C ATOM 111 O THR A 47 11.108 -14.243 -0.389 1.00 0.00 O ATOM 112 CB THR A 47 9.665 -16.619 -1.925 1.00 0.00 C ATOM 113 OG1 THR A 47 10.588 -16.858 -2.984 1.00 0.00 O ATOM 114 CG2 THR A 47 8.401 -17.365 -2.359 1.00 0.00 C ATOM 0 H THR A 47 8.854 -15.483 -3.892 1.00 0.00 H new ATOM 0 HA THR A 47 8.749 -14.848 -1.158 1.00 0.00 H new ATOM 0 HB THR A 47 9.956 -16.946 -0.927 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.767 -17.819 -3.051 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.587 -18.439 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.585 -17.126 -1.677 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.129 -17.062 -3.370 1.00 0.00 H new ATOM 122 N LYS A 48 11.393 -13.795 -2.587 1.00 0.00 N ATOM 123 CA LYS A 48 12.617 -13.036 -2.389 1.00 0.00 C ATOM 124 C LYS A 48 12.273 -11.672 -1.787 1.00 0.00 C ATOM 125 O LYS A 48 12.956 -11.161 -0.901 1.00 0.00 O ATOM 126 CB LYS A 48 13.412 -12.949 -3.692 1.00 0.00 C ATOM 127 CG LYS A 48 14.544 -13.980 -3.713 1.00 0.00 C ATOM 128 CD LYS A 48 15.828 -13.372 -4.280 1.00 0.00 C ATOM 129 CE LYS A 48 16.512 -14.339 -5.248 1.00 0.00 C ATOM 130 NZ LYS A 48 17.602 -15.072 -4.566 1.00 0.00 N ATOM 0 H LYS A 48 11.091 -13.871 -3.558 1.00 0.00 H new ATOM 0 HA LYS A 48 13.269 -13.545 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.747 -13.116 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.826 -11.947 -3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.726 -14.346 -2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.247 -14.839 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.596 -12.440 -4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.509 -13.126 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.782 -15.046 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.913 -13.788 -6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.055 -15.724 -5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.307 -14.395 -4.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.211 -15.613 -3.769 1.00 0.00 H new ATOM 144 N CYS A 49 11.186 -11.089 -2.295 1.00 0.00 N ATOM 145 CA CYS A 49 10.721 -9.796 -1.834 1.00 0.00 C ATOM 146 C CYS A 49 9.764 -9.984 -0.666 1.00 0.00 C ATOM 147 O CYS A 49 9.380 -8.992 -0.049 1.00 0.00 O ATOM 148 CB CYS A 49 10.036 -9.062 -2.983 1.00 0.00 C ATOM 149 SG CYS A 49 11.306 -8.303 -4.026 1.00 0.00 S ATOM 0 H CYS A 49 10.613 -11.502 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 49 11.567 -9.198 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.432 -9.756 -3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.360 -8.300 -2.595 1.00 0.00 H new ATOM 0 HG CYS A 49 11.258 -7.010 -3.897 1.00 0.00 H new ATOM 154 N ALA A 50 9.402 -11.228 -0.387 1.00 0.00 N ATOM 155 CA ALA A 50 8.491 -11.515 0.707 1.00 0.00 C ATOM 156 C ALA A 50 9.064 -10.942 2.005 1.00 0.00 C ATOM 157 O ALA A 50 8.316 -10.499 2.875 1.00 0.00 O ATOM 158 CB ALA A 50 8.253 -13.024 0.792 1.00 0.00 C ATOM 0 H ALA A 50 9.724 -12.049 -0.900 1.00 0.00 H new ATOM 0 HA ALA A 50 7.524 -11.042 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.569 -13.239 1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.819 -13.377 -0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.201 -13.533 0.967 1.00 0.00 H new ATOM 164 N SER A 51 10.386 -10.968 2.095 1.00 0.00 N ATOM 165 CA SER A 51 11.067 -10.456 3.270 1.00 0.00 C ATOM 166 C SER A 51 11.107 -8.928 3.229 1.00 0.00 C ATOM 167 O SER A 51 11.556 -8.288 4.179 1.00 0.00 O ATOM 168 CB SER A 51 12.485 -11.022 3.375 1.00 0.00 C ATOM 169 OG SER A 51 12.787 -11.463 4.697 1.00 0.00 O ATOM 0 H SER A 51 11.003 -11.336 1.372 1.00 0.00 H new ATOM 0 HA SER A 51 10.511 -10.774 4.152 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.595 -11.855 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.203 -10.259 3.074 1.00 0.00 H new ATOM 0 HG SER A 51 13.700 -11.819 4.723 1.00 0.00 H new ATOM 175 N GLY A 52 10.632 -8.385 2.117 1.00 0.00 N ATOM 176 CA GLY A 52 10.609 -6.943 1.939 1.00 0.00 C ATOM 177 C GLY A 52 10.776 -6.570 0.464 1.00 0.00 C ATOM 178 O GLY A 52 9.792 -6.319 -0.231 1.00 0.00 O ATOM 0 H GLY A 52 10.260 -8.918 1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.668 -6.541 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.407 -6.488 2.526 1.00 0.00 H new ATOM 182 N CYS A 53 12.027 -6.545 0.031 1.00 0.00 N ATOM 183 CA CYS A 53 12.336 -6.207 -1.347 1.00 0.00 C ATOM 184 C CYS A 53 13.851 -6.302 -1.538 1.00 0.00 C ATOM 185 O CYS A 53 14.603 -5.519 -0.961 1.00 0.00 O ATOM 186 CB CYS A 53 11.799 -4.825 -1.724 1.00 0.00 C ATOM 187 SG CYS A 53 11.779 -4.473 -3.520 1.00 0.00 S ATOM 0 H CYS A 53 12.840 -6.754 0.611 1.00 0.00 H new ATOM 0 HA CYS A 53 11.842 -6.912 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.785 -4.727 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.404 -4.067 -1.226 1.00 0.00 H new ATOM 0 HG CYS A 53 11.305 -3.280 -3.723 1.00 0.00 H new ATOM 192 N VAL A 54 14.254 -7.269 -2.349 1.00 0.00 N ATOM 193 CA VAL A 54 15.665 -7.477 -2.624 1.00 0.00 C ATOM 194 C VAL A 54 16.101 -6.551 -3.760 1.00 0.00 C ATOM 195 O VAL A 54 17.264 -6.510 -4.156 1.00 0.00 O ATOM 196 CB VAL A 54 15.929 -8.955 -2.923 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.837 -9.840 -2.315 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.055 -9.196 -4.428 1.00 0.00 C ATOM 0 H VAL A 54 13.627 -7.918 -2.825 1.00 0.00 H new ATOM 0 HA VAL A 54 16.265 -7.224 -1.750 1.00 0.00 H new ATOM 0 HB VAL A 54 16.878 -9.227 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.048 -10.885 -2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.815 -9.700 -1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.870 -9.565 -2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.242 -10.254 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.130 -8.899 -4.923 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.883 -8.607 -4.823 1.00 0.00 H new ATOM 208 N CYS A 55 15.128 -5.799 -4.282 1.00 0.00 N ATOM 209 CA CYS A 55 15.374 -4.867 -5.364 1.00 0.00 C ATOM 210 C CYS A 55 15.770 -3.514 -4.792 1.00 0.00 C ATOM 211 O CYS A 55 15.939 -2.571 -5.562 1.00 0.00 O ATOM 212 CB CYS A 55 14.119 -4.745 -6.224 1.00 0.00 C ATOM 213 SG CYS A 55 13.389 -6.390 -6.421 1.00 0.00 S ATOM 0 H CYS A 55 14.159 -5.825 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 55 16.190 -5.231 -5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.404 -4.068 -5.756 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.368 -4.323 -7.198 1.00 0.00 H new ATOM 0 HG CYS A 55 12.729 -6.703 -5.346 1.00 0.00 H new ATOM 218 N LYS A 56 15.910 -3.442 -3.476 1.00 0.00 N ATOM 219 CA LYS A 56 16.285 -2.197 -2.830 1.00 0.00 C ATOM 220 C LYS A 56 17.314 -1.468 -3.697 1.00 0.00 C ATOM 221 O LYS A 56 16.966 -0.562 -4.452 1.00 0.00 O ATOM 222 CB LYS A 56 16.760 -2.456 -1.399 1.00 0.00 C ATOM 223 CG LYS A 56 16.059 -1.521 -0.411 1.00 0.00 C ATOM 224 CD LYS A 56 15.030 -2.282 0.428 1.00 0.00 C ATOM 225 CE LYS A 56 14.710 -1.527 1.720 1.00 0.00 C ATOM 226 NZ LYS A 56 14.736 -2.449 2.878 1.00 0.00 N ATOM 0 H LYS A 56 15.770 -4.227 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 56 15.420 -1.540 -2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 56 16.561 -3.493 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.839 -2.312 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.797 -1.059 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.566 -0.715 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.117 -2.424 -0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 56 15.413 -3.274 0.668 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.434 -0.726 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.729 -1.059 1.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.517 -1.921 3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.029 -3.199 2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.681 -2.876 2.961 1.00 0.00 H new ATOM 240 N GLY A 57 18.562 -1.891 -3.559 1.00 0.00 N ATOM 241 CA GLY A 57 19.644 -1.290 -4.319 1.00 0.00 C ATOM 242 C GLY A 57 20.139 -2.239 -5.413 1.00 0.00 C ATOM 243 O GLY A 57 21.319 -2.583 -5.456 1.00 0.00 O ATOM 0 H GLY A 57 18.848 -2.643 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 57 19.303 -0.357 -4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.467 -1.039 -3.650 1.00 0.00 H new ATOM 247 N LYS A 58 19.211 -2.638 -6.271 1.00 0.00 N ATOM 248 CA LYS A 58 19.537 -3.540 -7.362 1.00 0.00 C ATOM 249 C LYS A 58 18.384 -3.556 -8.367 1.00 0.00 C ATOM 250 O LYS A 58 17.287 -3.087 -8.066 1.00 0.00 O ATOM 251 CB LYS A 58 19.901 -4.924 -6.820 1.00 0.00 C ATOM 252 CG LYS A 58 18.939 -5.350 -5.709 1.00 0.00 C ATOM 253 CD LYS A 58 19.646 -5.379 -4.353 1.00 0.00 C ATOM 254 CE LYS A 58 20.237 -6.763 -4.074 1.00 0.00 C ATOM 255 NZ LYS A 58 21.191 -6.700 -2.944 1.00 0.00 N ATOM 0 H LYS A 58 18.233 -2.353 -6.232 1.00 0.00 H new ATOM 0 HA LYS A 58 20.420 -3.189 -7.897 1.00 0.00 H new ATOM 0 HB2 LYS A 58 19.873 -5.654 -7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 58 20.921 -4.911 -6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.096 -4.660 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 58 18.533 -6.337 -5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 58 20.438 -4.631 -4.336 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.941 -5.115 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.437 -7.467 -3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 58 20.743 -7.135 -4.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 21.583 -7.647 -2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.963 -6.044 -3.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 20.698 -6.365 -2.092 1.00 0.00 H new ATOM 269 N THR A 59 18.671 -4.102 -9.540 1.00 0.00 N ATOM 270 CA THR A 59 17.671 -4.186 -10.591 1.00 0.00 C ATOM 271 C THR A 59 16.746 -5.381 -10.353 1.00 0.00 C ATOM 272 O THR A 59 15.781 -5.282 -9.597 1.00 0.00 O ATOM 273 CB THR A 59 18.402 -4.240 -11.934 1.00 0.00 C ATOM 274 OG1 THR A 59 18.795 -2.891 -12.170 1.00 0.00 O ATOM 275 CG2 THR A 59 17.463 -4.564 -13.098 1.00 0.00 C ATOM 0 H THR A 59 19.582 -4.490 -9.786 1.00 0.00 H new ATOM 0 HA THR A 59 17.023 -3.310 -10.592 1.00 0.00 H new ATOM 0 HB THR A 59 19.194 -4.988 -11.887 1.00 0.00 H new ATOM 0 HG1 THR A 59 19.278 -2.835 -13.021 1.00 0.00 H new ATOM 0 HG21 THR A 59 18.032 -4.590 -14.028 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.997 -5.535 -12.930 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.691 -3.798 -13.167 1.00 0.00 H new ATOM 283 N CYS A 60 17.074 -6.482 -11.013 1.00 0.00 N ATOM 284 CA CYS A 60 16.284 -7.695 -10.883 1.00 0.00 C ATOM 285 C CYS A 60 16.814 -8.723 -11.885 1.00 0.00 C ATOM 286 O CYS A 60 16.175 -8.992 -12.900 1.00 0.00 O ATOM 287 CB CYS A 60 14.792 -7.422 -11.081 1.00 0.00 C ATOM 288 SG CYS A 60 13.696 -8.218 -9.850 1.00 0.00 S ATOM 0 H CYS A 60 17.876 -6.560 -11.639 1.00 0.00 H new ATOM 0 HA CYS A 60 16.383 -8.090 -9.872 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.627 -6.345 -11.051 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.504 -7.761 -12.076 1.00 0.00 H new ATOM 0 HG CYS A 60 12.740 -7.399 -9.526 1.00 0.00 H new ATOM 293 N ASP A 61 17.978 -9.269 -11.564 1.00 0.00 N ATOM 294 CA ASP A 61 18.601 -10.261 -12.423 1.00 0.00 C ATOM 295 C ASP A 61 18.745 -11.576 -11.654 1.00 0.00 C ATOM 296 O ASP A 61 18.200 -11.724 -10.561 1.00 0.00 O ATOM 297 CB ASP A 61 19.997 -9.813 -12.859 1.00 0.00 C ATOM 298 CG ASP A 61 20.987 -9.578 -11.717 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.530 -9.605 -10.554 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.181 -9.377 -12.033 1.00 0.00 O ATOM 0 H ASP A 61 18.506 -9.043 -10.721 1.00 0.00 H new ATOM 0 HA ASP A 61 17.972 -10.388 -13.304 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.411 -10.566 -13.529 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.903 -8.892 -13.434 1.00 0.00 H new ATOM 305 N THR A 62 19.483 -12.498 -12.255 1.00 0.00 N ATOM 306 CA THR A 62 19.706 -13.796 -11.640 1.00 0.00 C ATOM 307 C THR A 62 20.396 -13.633 -10.284 1.00 0.00 C ATOM 308 O THR A 62 20.443 -14.571 -9.492 1.00 0.00 O ATOM 309 CB THR A 62 20.500 -14.655 -12.626 1.00 0.00 C ATOM 310 OG1 THR A 62 19.538 -15.570 -13.143 1.00 0.00 O ATOM 311 CG2 THR A 62 21.527 -15.549 -11.927 1.00 0.00 C ATOM 0 H THR A 62 19.934 -12.372 -13.161 1.00 0.00 H new ATOM 0 HA THR A 62 18.763 -14.302 -11.431 1.00 0.00 H new ATOM 0 HB THR A 62 21.008 -14.010 -13.343 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.968 -16.165 -13.793 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.063 -16.138 -12.671 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.234 -14.929 -11.376 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.016 -16.218 -11.235 1.00 0.00 H new ATOM 319 N SER A 63 20.913 -12.433 -10.060 1.00 0.00 N ATOM 320 CA SER A 63 21.597 -12.135 -8.813 1.00 0.00 C ATOM 321 C SER A 63 20.740 -11.201 -7.957 1.00 0.00 C ATOM 322 O SER A 63 21.254 -10.518 -7.072 1.00 0.00 O ATOM 323 CB SER A 63 22.967 -11.507 -9.075 1.00 0.00 C ATOM 324 OG SER A 63 23.837 -11.639 -7.954 1.00 0.00 O ATOM 0 H SER A 63 20.872 -11.657 -10.720 1.00 0.00 H new ATOM 0 HA SER A 63 21.752 -13.070 -8.275 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.422 -11.980 -9.945 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.842 -10.451 -9.315 1.00 0.00 H new ATOM 0 HG SER A 63 23.374 -11.341 -7.144 1.00 0.00 H new ATOM 330 N CYS A 64 19.448 -11.201 -8.249 1.00 0.00 N ATOM 331 CA CYS A 64 18.515 -10.363 -7.516 1.00 0.00 C ATOM 332 C CYS A 64 17.346 -11.235 -7.054 1.00 0.00 C ATOM 333 O CYS A 64 17.253 -11.640 -5.898 1.00 0.00 O ATOM 334 CB CYS A 64 18.042 -9.174 -8.356 1.00 0.00 C ATOM 335 SG CYS A 64 17.123 -7.894 -7.426 1.00 0.00 S ATOM 0 H CYS A 64 19.025 -11.768 -8.984 1.00 0.00 H new ATOM 0 HA CYS A 64 19.014 -9.935 -6.646 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.910 -8.710 -8.824 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.407 -9.545 -9.160 1.00 0.00 H new ATOM 0 HG CYS A 64 17.317 -6.733 -7.978 1.00 0.00 H new ATOM 340 N CYS A 65 16.444 -11.517 -7.998 1.00 0.00 N ATOM 341 CA CYS A 65 15.279 -12.334 -7.727 1.00 0.00 C ATOM 342 C CYS A 65 15.214 -13.479 -8.727 1.00 0.00 C ATOM 343 O CYS A 65 14.585 -14.493 -8.427 1.00 0.00 O ATOM 344 CB CYS A 65 14.023 -11.470 -7.810 1.00 0.00 C ATOM 345 SG CYS A 65 14.113 -10.192 -6.531 1.00 0.00 S ATOM 0 H CYS A 65 16.508 -11.185 -8.960 1.00 0.00 H new ATOM 0 HA CYS A 65 15.347 -12.755 -6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.943 -11.013 -8.796 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.133 -12.083 -7.670 1.00 0.00 H new ATOM 0 HG CYS A 65 15.054 -9.346 -6.828 1.00 0.00 H new ATOM 350 N GLN A 66 15.851 -13.304 -9.876 1.00 0.00 N ATOM 351 CA GLN A 66 15.849 -14.336 -10.898 1.00 0.00 C ATOM 352 C GLN A 66 16.872 -15.422 -10.556 1.00 0.00 C ATOM 353 O GLN A 66 16.597 -16.307 -9.748 1.00 0.00 O ATOM 354 CB GLN A 66 16.123 -13.740 -12.280 1.00 0.00 C ATOM 355 CG GLN A 66 15.611 -12.301 -12.367 1.00 0.00 C ATOM 356 CD GLN A 66 14.187 -12.191 -11.819 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.893 -11.402 -10.937 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.322 -13.026 -12.389 1.00 0.00 N ATOM 0 H GLN A 66 16.372 -12.462 -10.121 1.00 0.00 H new ATOM 0 HA GLN A 66 14.859 -14.792 -10.926 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.194 -13.762 -12.484 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.640 -14.349 -13.045 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.272 -11.641 -11.805 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.632 -11.966 -13.404 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.635 -13.662 -13.123 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.346 -13.031 -12.092 1.00 0.00 H new