USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 281 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 13 THR OG1 : rot 180:sc=-0.00298 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.15) USER MOD Single : A 1 ARG N :NH3+ 152:sc= -1.18 (180deg=-2.47!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.055 (180deg=-0.602) USER MOD Single : A 10 SER OG : rot 180:sc= -2.39! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -3.71! C(o=-3.7!,f=-4.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 169:sc= -0.0459 (180deg=-0.196) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= -0.106 (180deg=-0.116) USER MOD Single : A 31 THR OG1 : rot -9:sc= 0.56 USER MOD Single : A 34 THR OG1 : rot 87:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.840 0.717 1.282 1.00 0.00 N ATOM 2 CA ARG A 1 3.386 1.311 -0.006 1.00 0.00 C ATOM 3 C ARG A 1 4.348 0.796 -1.096 1.00 0.00 C ATOM 4 O ARG A 1 5.209 1.512 -1.566 1.00 0.00 O ATOM 5 CB ARG A 1 3.435 2.857 0.107 1.00 0.00 C ATOM 6 CG ARG A 1 2.763 3.481 -1.128 1.00 0.00 C ATOM 7 CD ARG A 1 2.714 5.009 -0.987 1.00 0.00 C ATOM 8 NE ARG A 1 1.997 5.539 -2.180 1.00 0.00 N ATOM 9 CZ ARG A 1 2.615 5.612 -3.319 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.452 6.583 -3.507 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.365 4.707 -4.212 1.00 0.00 N ATOM 0 H1 ARG A 1 3.577 1.347 2.067 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.387 -0.210 1.415 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.873 0.599 1.265 1.00 0.00 H new ATOM 0 HA ARG A 1 2.362 1.029 -0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.927 3.183 1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.469 3.195 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.314 3.209 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.753 3.086 -1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.198 5.294 -0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.721 5.422 -0.928 1.00 0.00 H new ATOM 0 HE ARG A 1 1.026 5.843 -2.102 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.613 7.268 -2.769 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.950 6.662 -4.393 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.697 3.963 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.836 4.739 -5.116 1.00 0.00 H new ATOM 27 N SER A 2 4.139 -0.451 -1.439 1.00 0.00 N ATOM 28 CA SER A 2 4.923 -1.221 -2.472 1.00 0.00 C ATOM 29 C SER A 2 5.745 -2.159 -1.587 1.00 0.00 C ATOM 30 O SER A 2 6.547 -1.701 -0.790 1.00 0.00 O ATOM 31 CB SER A 2 5.894 -0.321 -3.305 1.00 0.00 C ATOM 32 OG SER A 2 6.301 -1.150 -4.389 1.00 0.00 O ATOM 0 H SER A 2 3.400 -1.010 -1.013 1.00 0.00 H new ATOM 0 HA SER A 2 4.278 -1.698 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.395 0.581 -3.660 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.748 0.001 -2.709 1.00 0.00 H new ATOM 0 HG SER A 2 6.918 -0.654 -4.967 1.00 0.00 H new ATOM 38 N CYS A 3 5.542 -3.440 -1.742 1.00 0.00 N ATOM 39 CA CYS A 3 6.317 -4.375 -0.882 1.00 0.00 C ATOM 40 C CYS A 3 7.742 -4.569 -1.389 1.00 0.00 C ATOM 41 O CYS A 3 8.027 -5.456 -2.169 1.00 0.00 O ATOM 42 CB CYS A 3 5.562 -5.715 -0.836 1.00 0.00 C ATOM 43 SG CYS A 3 3.864 -5.620 -0.208 1.00 0.00 S ATOM 0 H CYS A 3 4.895 -3.868 -2.404 1.00 0.00 H new ATOM 0 HA CYS A 3 6.405 -3.954 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.538 -6.135 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.125 -6.410 -0.213 1.00 0.00 H new ATOM 48 N ILE A 4 8.601 -3.704 -0.913 1.00 0.00 N ATOM 49 CA ILE A 4 10.036 -3.755 -1.303 1.00 0.00 C ATOM 50 C ILE A 4 10.868 -3.216 -0.148 1.00 0.00 C ATOM 51 O ILE A 4 10.399 -2.453 0.673 1.00 0.00 O ATOM 52 CB ILE A 4 10.278 -2.889 -2.603 1.00 0.00 C ATOM 53 CG1 ILE A 4 9.862 -1.406 -2.333 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.438 -3.455 -3.775 1.00 0.00 C ATOM 55 CD1 ILE A 4 9.989 -0.525 -3.609 1.00 0.00 C ATOM 0 H ILE A 4 8.362 -2.956 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 4 10.327 -4.783 -1.521 1.00 0.00 H new ATOM 0 HB ILE A 4 11.335 -2.928 -2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.833 -1.377 -1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.488 -0.992 -1.542 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.609 -2.854 -4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.733 -4.486 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.380 -3.423 -3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.690 0.497 -3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.023 -0.531 -3.954 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.343 -0.923 -4.392 1.00 0.00 H new ATOM 67 N ASP A 5 12.091 -3.657 -0.142 1.00 0.00 N ATOM 68 CA ASP A 5 13.068 -3.260 0.898 1.00 0.00 C ATOM 69 C ASP A 5 14.419 -2.822 0.332 1.00 0.00 C ATOM 70 O ASP A 5 14.821 -3.302 -0.708 1.00 0.00 O ATOM 71 CB ASP A 5 13.303 -4.423 1.778 1.00 0.00 C ATOM 72 CG ASP A 5 14.039 -5.549 1.004 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.374 -6.208 0.220 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.228 -5.681 1.239 1.00 0.00 O ATOM 0 H ASP A 5 12.464 -4.299 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 5 12.643 -2.407 1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.895 -4.120 2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.352 -4.797 2.159 1.00 0.00 H new ATOM 79 N THR A 6 15.088 -1.943 1.022 1.00 0.00 N ATOM 80 CA THR A 6 16.433 -1.488 0.519 1.00 0.00 C ATOM 81 C THR A 6 17.472 -2.465 1.124 1.00 0.00 C ATOM 82 O THR A 6 18.556 -2.657 0.608 1.00 0.00 O ATOM 83 CB THR A 6 16.668 -0.031 0.989 1.00 0.00 C ATOM 84 OG1 THR A 6 17.995 0.307 0.606 1.00 0.00 O ATOM 85 CG2 THR A 6 16.673 0.109 2.514 1.00 0.00 C ATOM 0 H THR A 6 14.778 -1.521 1.897 1.00 0.00 H new ATOM 0 HA THR A 6 16.508 -1.496 -0.568 1.00 0.00 H new ATOM 0 HB THR A 6 15.877 0.586 0.563 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.191 1.227 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 6 16.842 1.152 2.783 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.712 -0.218 2.913 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.468 -0.507 2.933 1.00 0.00 H new ATOM 93 N ILE A 7 17.057 -3.011 2.228 1.00 0.00 N ATOM 94 CA ILE A 7 17.776 -4.001 3.067 1.00 0.00 C ATOM 95 C ILE A 7 16.565 -4.725 3.672 1.00 0.00 C ATOM 96 O ILE A 7 15.569 -4.053 3.880 1.00 0.00 O ATOM 97 CB ILE A 7 18.633 -3.302 4.148 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.803 -2.449 5.092 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.703 -2.415 3.477 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.184 -3.301 6.229 1.00 0.00 C ATOM 0 H ILE A 7 16.144 -2.778 2.619 1.00 0.00 H new ATOM 0 HA ILE A 7 18.487 -4.641 2.545 1.00 0.00 H new ATOM 0 HB ILE A 7 19.102 -4.090 4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.428 -1.666 5.521 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.009 -1.953 4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.303 -1.926 4.244 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.347 -3.033 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.215 -1.660 2.861 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.597 -2.659 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.539 -4.068 5.799 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.980 -3.776 6.802 1.00 0.00 H new ATOM 112 N PRO A 8 16.577 -6.002 3.952 1.00 0.00 N ATOM 113 CA PRO A 8 15.491 -6.646 4.706 1.00 0.00 C ATOM 114 C PRO A 8 16.060 -6.898 6.098 1.00 0.00 C ATOM 115 O PRO A 8 16.627 -6.085 6.797 1.00 0.00 O ATOM 116 CB PRO A 8 15.253 -7.849 3.821 1.00 0.00 C ATOM 117 CG PRO A 8 16.693 -8.343 3.496 1.00 0.00 C ATOM 118 CD PRO A 8 17.579 -7.045 3.596 1.00 0.00 C ATOM 0 HA PRO A 8 14.549 -6.130 4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.670 -8.615 4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.706 -7.582 2.917 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.022 -9.105 4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.747 -8.786 2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.355 -7.140 4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.081 -6.822 2.655 1.00 0.00 H new ATOM 126 N LYS A 9 15.851 -8.128 6.397 1.00 0.00 N ATOM 127 CA LYS A 9 16.248 -8.803 7.640 1.00 0.00 C ATOM 128 C LYS A 9 17.675 -8.373 8.021 1.00 0.00 C ATOM 129 O LYS A 9 18.028 -8.261 9.178 1.00 0.00 O ATOM 130 CB LYS A 9 16.187 -10.273 7.326 1.00 0.00 C ATOM 131 CG LYS A 9 16.328 -11.193 8.572 1.00 0.00 C ATOM 132 CD LYS A 9 15.072 -11.118 9.479 1.00 0.00 C ATOM 133 CE LYS A 9 15.187 -12.155 10.616 1.00 0.00 C ATOM 134 NZ LYS A 9 15.187 -13.531 10.038 1.00 0.00 N ATOM 0 H LYS A 9 15.368 -8.757 5.756 1.00 0.00 H new ATOM 0 HA LYS A 9 15.604 -8.554 8.483 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.239 -10.490 6.833 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.978 -10.516 6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.484 -12.222 8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.209 -10.901 9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.973 -10.116 9.897 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.175 -11.308 8.890 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.102 -11.988 11.184 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.355 -12.041 11.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.893 -14.213 10.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.524 -13.571 9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.144 -13.769 9.708 1.00 0.00 H new ATOM 148 N SER A 10 18.463 -8.119 7.002 1.00 0.00 N ATOM 149 CA SER A 10 19.878 -7.718 7.304 1.00 0.00 C ATOM 150 C SER A 10 20.001 -6.589 8.308 1.00 0.00 C ATOM 151 O SER A 10 20.973 -6.548 9.039 1.00 0.00 O ATOM 152 CB SER A 10 20.619 -7.331 5.984 1.00 0.00 C ATOM 153 OG SER A 10 19.931 -6.229 5.409 1.00 0.00 O ATOM 0 H SER A 10 18.206 -8.168 6.016 1.00 0.00 H new ATOM 0 HA SER A 10 20.343 -8.589 7.765 1.00 0.00 H new ATOM 0 HB2 SER A 10 21.656 -7.068 6.191 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.635 -8.174 5.293 1.00 0.00 H new ATOM 0 HG SER A 10 20.376 -5.963 4.578 1.00 0.00 H new ATOM 159 N ARG A 11 19.043 -5.705 8.320 1.00 0.00 N ATOM 160 CA ARG A 11 19.110 -4.592 9.296 1.00 0.00 C ATOM 161 C ARG A 11 17.713 -4.484 9.900 1.00 0.00 C ATOM 162 O ARG A 11 17.306 -3.440 10.367 1.00 0.00 O ATOM 163 CB ARG A 11 19.511 -3.306 8.563 1.00 0.00 C ATOM 164 CG ARG A 11 20.641 -3.618 7.552 1.00 0.00 C ATOM 165 CD ARG A 11 21.158 -2.333 6.917 1.00 0.00 C ATOM 166 NE ARG A 11 21.758 -1.482 7.995 1.00 0.00 N ATOM 167 CZ ARG A 11 22.939 -1.752 8.466 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.956 -1.680 7.668 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.032 -2.078 9.715 1.00 0.00 N ATOM 0 H ARG A 11 18.230 -5.707 7.705 1.00 0.00 H new ATOM 0 HA ARG A 11 19.849 -4.759 10.079 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.649 -2.887 8.043 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.846 -2.556 9.279 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.457 -4.135 8.057 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.269 -4.289 6.778 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.903 -2.560 6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.346 -1.801 6.422 1.00 0.00 H new ATOM 0 HE ARG A 11 21.236 -0.686 8.361 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.821 -1.416 6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.892 -1.887 8.015 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.194 -2.117 10.296 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.943 -2.296 10.119 1.00 0.00 H new ATOM 183 N CYS A 12 17.020 -5.594 9.876 1.00 0.00 N ATOM 184 CA CYS A 12 15.649 -5.698 10.410 1.00 0.00 C ATOM 185 C CYS A 12 15.481 -7.036 11.108 1.00 0.00 C ATOM 186 O CYS A 12 15.728 -8.078 10.545 1.00 0.00 O ATOM 187 CB CYS A 12 14.616 -5.680 9.344 1.00 0.00 C ATOM 188 SG CYS A 12 13.717 -4.140 9.001 1.00 0.00 S ATOM 0 H CYS A 12 17.376 -6.467 9.487 1.00 0.00 H new ATOM 0 HA CYS A 12 15.517 -4.844 11.074 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.097 -5.992 8.417 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.877 -6.442 9.591 1.00 0.00 H new ATOM 193 N THR A 13 15.047 -6.972 12.315 1.00 0.00 N ATOM 194 CA THR A 13 14.834 -8.199 13.116 1.00 0.00 C ATOM 195 C THR A 13 13.523 -7.911 13.823 1.00 0.00 C ATOM 196 O THR A 13 13.136 -6.763 13.854 1.00 0.00 O ATOM 197 CB THR A 13 16.075 -8.306 14.011 1.00 0.00 C ATOM 198 OG1 THR A 13 16.051 -7.170 14.876 1.00 0.00 O ATOM 199 CG2 THR A 13 17.306 -8.044 13.105 1.00 0.00 C ATOM 0 H THR A 13 14.823 -6.103 12.799 1.00 0.00 H new ATOM 0 HA THR A 13 14.744 -9.156 12.603 1.00 0.00 H new ATOM 0 HB THR A 13 16.105 -9.263 14.531 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.829 -7.196 15.471 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.217 -8.110 13.700 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.338 -8.789 12.310 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.230 -7.049 12.667 1.00 0.00 H new ATOM 207 N ALA A 14 12.855 -8.870 14.398 1.00 0.00 N ATOM 208 CA ALA A 14 11.547 -8.565 15.082 1.00 0.00 C ATOM 209 C ALA A 14 11.587 -7.445 16.123 1.00 0.00 C ATOM 210 O ALA A 14 10.584 -7.104 16.718 1.00 0.00 O ATOM 211 CB ALA A 14 11.031 -9.864 15.743 1.00 0.00 C ATOM 0 H ALA A 14 13.146 -9.847 14.430 1.00 0.00 H new ATOM 0 HA ALA A 14 10.880 -8.196 14.303 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.084 -9.666 16.245 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.884 -10.627 14.979 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.761 -10.216 16.472 1.00 0.00 H new ATOM 217 N PHE A 15 12.757 -6.916 16.313 1.00 0.00 N ATOM 218 CA PHE A 15 12.996 -5.814 17.267 1.00 0.00 C ATOM 219 C PHE A 15 13.042 -4.570 16.369 1.00 0.00 C ATOM 220 O PHE A 15 12.257 -3.654 16.504 1.00 0.00 O ATOM 221 CB PHE A 15 14.345 -6.103 17.977 1.00 0.00 C ATOM 222 CG PHE A 15 14.732 -5.035 19.014 1.00 0.00 C ATOM 223 CD1 PHE A 15 14.335 -5.162 20.333 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.495 -3.938 18.651 1.00 0.00 C ATOM 225 CE1 PHE A 15 14.695 -4.215 21.270 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.857 -2.989 19.588 1.00 0.00 C ATOM 227 CZ PHE A 15 15.456 -3.127 20.898 1.00 0.00 C ATOM 0 H PHE A 15 13.596 -7.221 15.819 1.00 0.00 H new ATOM 0 HA PHE A 15 12.249 -5.690 18.051 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.287 -7.073 18.470 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.133 -6.173 17.228 1.00 0.00 H new ATOM 0 HD1 PHE A 15 13.738 -6.010 20.632 1.00 0.00 H new ATOM 0 HD2 PHE A 15 15.811 -3.823 17.625 1.00 0.00 H new ATOM 0 HE1 PHE A 15 14.380 -4.326 22.297 1.00 0.00 H new ATOM 0 HE2 PHE A 15 16.454 -2.139 19.293 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.737 -2.386 21.632 1.00 0.00 H new ATOM 237 N GLN A 16 13.948 -4.579 15.426 1.00 0.00 N ATOM 238 CA GLN A 16 14.056 -3.379 14.529 1.00 0.00 C ATOM 239 C GLN A 16 12.837 -3.207 13.623 1.00 0.00 C ATOM 240 O GLN A 16 12.530 -2.111 13.189 1.00 0.00 O ATOM 241 CB GLN A 16 15.327 -3.522 13.680 1.00 0.00 C ATOM 242 CG GLN A 16 16.526 -3.732 14.618 1.00 0.00 C ATOM 243 CD GLN A 16 17.830 -3.752 13.821 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.311 -2.739 13.357 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.444 -4.882 13.633 1.00 0.00 N ATOM 0 H GLN A 16 14.602 -5.339 15.237 1.00 0.00 H new ATOM 0 HA GLN A 16 14.103 -2.488 15.156 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.231 -4.365 12.995 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.476 -2.631 13.070 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.559 -2.935 15.361 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.410 -4.670 15.162 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.055 -5.744 14.016 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.315 -4.907 13.103 1.00 0.00 H new ATOM 254 N CYS A 17 12.186 -4.308 13.382 1.00 0.00 N ATOM 255 CA CYS A 17 10.977 -4.314 12.516 1.00 0.00 C ATOM 256 C CYS A 17 9.782 -3.711 13.251 1.00 0.00 C ATOM 257 O CYS A 17 8.843 -3.271 12.625 1.00 0.00 O ATOM 258 CB CYS A 17 10.686 -5.769 12.112 1.00 0.00 C ATOM 259 SG CYS A 17 11.997 -6.614 11.190 1.00 0.00 S ATOM 0 H CYS A 17 12.446 -5.221 13.756 1.00 0.00 H new ATOM 0 HA CYS A 17 11.153 -3.707 11.628 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.478 -6.342 13.016 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.778 -5.783 11.509 1.00 0.00 H new ATOM 264 N LYS A 18 9.840 -3.703 14.556 1.00 0.00 N ATOM 265 CA LYS A 18 8.698 -3.128 15.352 1.00 0.00 C ATOM 266 C LYS A 18 9.081 -1.829 16.071 1.00 0.00 C ATOM 267 O LYS A 18 8.277 -0.953 16.325 1.00 0.00 O ATOM 268 CB LYS A 18 8.258 -4.194 16.379 1.00 0.00 C ATOM 269 CG LYS A 18 6.944 -3.760 17.077 1.00 0.00 C ATOM 270 CD LYS A 18 6.495 -4.878 18.024 1.00 0.00 C ATOM 271 CE LYS A 18 5.213 -4.446 18.745 1.00 0.00 C ATOM 272 NZ LYS A 18 4.775 -5.554 19.638 1.00 0.00 N ATOM 0 H LYS A 18 10.618 -4.064 15.108 1.00 0.00 H new ATOM 0 HA LYS A 18 7.885 -2.875 14.671 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.113 -5.152 15.879 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.042 -4.338 17.122 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.099 -2.835 17.632 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.171 -3.561 16.335 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.319 -5.796 17.464 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.279 -5.093 18.750 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.392 -3.541 19.325 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.432 -4.212 18.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.905 -5.276 20.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.592 -6.406 19.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.522 -5.755 20.333 1.00 0.00 H new ATOM 286 N HIS A 19 10.332 -1.756 16.414 1.00 0.00 N ATOM 287 CA HIS A 19 10.892 -0.587 17.117 1.00 0.00 C ATOM 288 C HIS A 19 11.424 0.486 16.180 1.00 0.00 C ATOM 289 O HIS A 19 11.041 1.632 16.329 1.00 0.00 O ATOM 290 CB HIS A 19 11.981 -1.124 18.026 1.00 0.00 C ATOM 291 CG HIS A 19 11.453 -2.168 18.934 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.266 -2.617 18.857 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.042 -2.855 19.968 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.116 -3.506 19.754 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.182 -3.705 20.484 1.00 0.00 N ATOM 0 H HIS A 19 11.012 -2.492 16.225 1.00 0.00 H new ATOM 0 HA HIS A 19 10.107 -0.083 17.681 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.790 -1.537 17.424 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.404 -0.308 18.612 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.058 -2.717 20.306 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.193 -4.047 19.899 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.313 -4.356 21.259 1.00 0.00 H new ATOM 303 N SER A 20 12.265 0.159 15.228 1.00 0.00 N ATOM 304 CA SER A 20 12.757 1.241 14.351 1.00 0.00 C ATOM 305 C SER A 20 11.637 1.406 13.338 1.00 0.00 C ATOM 306 O SER A 20 11.686 0.897 12.243 1.00 0.00 O ATOM 307 CB SER A 20 14.092 0.771 13.730 1.00 0.00 C ATOM 308 OG SER A 20 15.004 0.772 14.823 1.00 0.00 O ATOM 0 H SER A 20 12.616 -0.778 15.032 1.00 0.00 H new ATOM 0 HA SER A 20 12.969 2.193 14.838 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.999 -0.222 13.290 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.420 1.442 12.936 1.00 0.00 H new ATOM 0 HG SER A 20 15.887 0.481 14.513 1.00 0.00 H new ATOM 314 N MET A 21 10.611 2.113 13.708 1.00 0.00 N ATOM 315 CA MET A 21 9.465 2.322 12.770 1.00 0.00 C ATOM 316 C MET A 21 9.957 2.735 11.386 1.00 0.00 C ATOM 317 O MET A 21 9.351 2.375 10.404 1.00 0.00 O ATOM 318 CB MET A 21 8.558 3.395 13.362 1.00 0.00 C ATOM 319 CG MET A 21 7.967 2.890 14.696 1.00 0.00 C ATOM 320 SD MET A 21 7.539 4.177 15.890 1.00 0.00 S ATOM 321 CE MET A 21 9.229 4.442 16.487 1.00 0.00 C ATOM 0 H MET A 21 10.511 2.558 14.620 1.00 0.00 H new ATOM 0 HA MET A 21 8.913 1.390 12.649 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.122 4.313 13.526 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.756 3.634 12.664 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.072 2.307 14.480 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.685 2.213 15.159 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.260 5.339 17.105 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.545 3.583 17.078 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.900 4.564 15.637 1.00 0.00 H new ATOM 331 N LYS A 22 11.030 3.477 11.315 1.00 0.00 N ATOM 332 CA LYS A 22 11.508 3.871 9.953 1.00 0.00 C ATOM 333 C LYS A 22 12.051 2.631 9.253 1.00 0.00 C ATOM 334 O LYS A 22 11.973 2.487 8.051 1.00 0.00 O ATOM 335 CB LYS A 22 12.622 4.931 10.067 1.00 0.00 C ATOM 336 CG LYS A 22 12.037 6.261 10.579 1.00 0.00 C ATOM 337 CD LYS A 22 13.166 7.312 10.594 1.00 0.00 C ATOM 338 CE LYS A 22 12.583 8.690 10.930 1.00 0.00 C ATOM 339 NZ LYS A 22 13.677 9.702 10.892 1.00 0.00 N ATOM 0 H LYS A 22 11.579 3.817 12.104 1.00 0.00 H new ATOM 0 HA LYS A 22 10.682 4.295 9.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.399 4.581 10.746 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.092 5.082 9.095 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.221 6.590 9.936 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.623 6.134 11.579 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.922 7.037 11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.661 7.342 9.623 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.802 8.953 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.120 8.673 11.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.290 10.640 11.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.407 9.451 11.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.098 9.722 9.941 1.00 0.00 H new ATOM 353 N TYR A 23 12.588 1.742 10.024 1.00 0.00 N ATOM 354 CA TYR A 23 13.146 0.501 9.439 1.00 0.00 C ATOM 355 C TYR A 23 12.000 -0.242 8.789 1.00 0.00 C ATOM 356 O TYR A 23 12.055 -0.595 7.626 1.00 0.00 O ATOM 357 CB TYR A 23 13.793 -0.311 10.576 1.00 0.00 C ATOM 358 CG TYR A 23 15.230 0.170 10.805 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.579 1.505 10.697 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.200 -0.749 11.130 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.876 1.904 10.909 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.498 -0.351 11.344 1.00 0.00 C ATOM 363 CZ TYR A 23 17.839 0.983 11.232 1.00 0.00 C ATOM 364 OH TYR A 23 19.130 1.417 11.427 1.00 0.00 O ATOM 0 H TYR A 23 12.666 1.819 11.038 1.00 0.00 H new ATOM 0 HA TYR A 23 13.910 0.694 8.686 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.212 -0.199 11.491 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.790 -1.372 10.325 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.827 2.238 10.444 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.939 -1.793 11.218 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.139 2.948 10.821 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.251 -1.081 11.600 1.00 0.00 H new ATOM 0 HH TYR A 23 19.702 0.653 11.651 1.00 0.00 H new ATOM 374 N ARG A 24 10.960 -0.460 9.536 1.00 0.00 N ATOM 375 CA ARG A 24 9.831 -1.192 8.924 1.00 0.00 C ATOM 376 C ARG A 24 9.078 -0.290 7.881 1.00 0.00 C ATOM 377 O ARG A 24 8.848 -0.690 6.762 1.00 0.00 O ATOM 378 CB ARG A 24 8.968 -1.671 10.155 1.00 0.00 C ATOM 379 CG ARG A 24 8.020 -0.636 10.786 1.00 0.00 C ATOM 380 CD ARG A 24 6.596 -0.841 10.242 1.00 0.00 C ATOM 381 NE ARG A 24 5.713 -1.135 11.398 1.00 0.00 N ATOM 382 CZ ARG A 24 4.957 -0.214 11.903 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.900 0.115 11.228 1.00 0.00 N ATOM 384 NH2 ARG A 24 5.304 0.313 13.036 1.00 0.00 N ATOM 0 H ARG A 24 10.845 -0.174 10.508 1.00 0.00 H new ATOM 0 HA ARG A 24 10.127 -2.054 8.327 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.373 -2.528 9.839 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.649 -2.024 10.930 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.024 -0.739 11.871 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.365 0.373 10.560 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.255 0.051 9.716 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.574 -1.662 9.525 1.00 0.00 H new ATOM 0 HE ARG A 24 5.702 -2.073 11.799 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.697 -0.347 10.342 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.272 0.836 11.583 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.154 -0.000 13.505 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.727 1.041 13.458 1.00 0.00 H new ATOM 398 N LEU A 25 8.730 0.925 8.201 1.00 0.00 N ATOM 399 CA LEU A 25 8.003 1.800 7.240 1.00 0.00 C ATOM 400 C LEU A 25 8.900 2.420 6.178 1.00 0.00 C ATOM 401 O LEU A 25 8.432 3.225 5.397 1.00 0.00 O ATOM 402 CB LEU A 25 7.347 2.899 8.051 1.00 0.00 C ATOM 403 CG LEU A 25 6.019 2.469 8.703 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.085 2.727 10.237 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.864 3.285 8.094 1.00 0.00 C ATOM 0 H LEU A 25 8.923 1.356 9.105 1.00 0.00 H new ATOM 0 HA LEU A 25 7.281 1.189 6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.036 3.227 8.829 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.165 3.758 7.405 1.00 0.00 H new ATOM 0 HG LEU A 25 5.851 1.407 8.522 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.145 2.423 10.698 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.904 2.151 10.668 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.252 3.788 10.421 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.923 2.983 8.554 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.033 4.346 8.277 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.818 3.104 7.020 1.00 0.00 H new ATOM 417 N SER A 26 10.149 2.050 6.169 1.00 0.00 N ATOM 418 CA SER A 26 11.067 2.628 5.140 1.00 0.00 C ATOM 419 C SER A 26 12.077 1.612 4.628 1.00 0.00 C ATOM 420 O SER A 26 12.201 1.461 3.431 1.00 0.00 O ATOM 421 CB SER A 26 11.837 3.822 5.733 1.00 0.00 C ATOM 422 OG SER A 26 12.214 4.642 4.630 1.00 0.00 O ATOM 0 H SER A 26 10.572 1.384 6.816 1.00 0.00 H new ATOM 0 HA SER A 26 10.443 2.944 4.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.214 4.377 6.435 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.715 3.484 6.284 1.00 0.00 H new ATOM 0 HG SER A 26 12.709 5.422 4.957 1.00 0.00 H new ATOM 428 N PHE A 27 12.777 0.936 5.494 1.00 0.00 N ATOM 429 CA PHE A 27 13.786 -0.066 4.987 1.00 0.00 C ATOM 430 C PHE A 27 13.261 -1.384 4.427 1.00 0.00 C ATOM 431 O PHE A 27 13.549 -1.764 3.310 1.00 0.00 O ATOM 432 CB PHE A 27 14.772 -0.536 6.060 1.00 0.00 C ATOM 433 CG PHE A 27 15.675 0.568 6.661 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.501 1.922 6.409 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.717 0.185 7.486 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.351 2.855 6.971 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.563 1.115 8.044 1.00 0.00 C ATOM 438 CZ PHE A 27 17.382 2.453 7.788 1.00 0.00 C ATOM 0 H PHE A 27 12.707 1.021 6.508 1.00 0.00 H new ATOM 0 HA PHE A 27 14.224 0.537 4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.208 -1.001 6.869 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.409 -1.309 5.630 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.695 2.249 5.769 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.869 -0.863 7.696 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.205 3.906 6.768 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.371 0.793 8.684 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.045 3.184 8.226 1.00 0.00 H new ATOM 448 N CYS A 28 12.516 -2.017 5.285 1.00 0.00 N ATOM 449 CA CYS A 28 11.866 -3.327 5.069 1.00 0.00 C ATOM 450 C CYS A 28 10.416 -3.346 4.655 1.00 0.00 C ATOM 451 O CYS A 28 9.760 -4.336 4.932 1.00 0.00 O ATOM 452 CB CYS A 28 12.066 -4.031 6.366 1.00 0.00 C ATOM 453 SG CYS A 28 13.762 -3.900 6.994 1.00 0.00 S ATOM 0 H CYS A 28 12.320 -1.634 6.210 1.00 0.00 H new ATOM 0 HA CYS A 28 12.321 -3.798 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.379 -3.620 7.105 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.811 -5.084 6.244 1.00 0.00 H new ATOM 458 N ARG A 29 9.940 -2.319 4.007 1.00 0.00 N ATOM 459 CA ARG A 29 8.505 -2.265 3.566 1.00 0.00 C ATOM 460 C ARG A 29 8.108 -3.510 2.754 1.00 0.00 C ATOM 461 O ARG A 29 6.984 -3.609 2.316 1.00 0.00 O ATOM 462 CB ARG A 29 8.338 -1.002 2.729 1.00 0.00 C ATOM 463 CG ARG A 29 8.607 0.277 3.559 1.00 0.00 C ATOM 464 CD ARG A 29 8.240 1.504 2.702 1.00 0.00 C ATOM 465 NE ARG A 29 6.762 1.455 2.493 1.00 0.00 N ATOM 466 CZ ARG A 29 6.013 2.496 2.694 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.237 3.596 2.046 1.00 0.00 N ATOM 468 NH2 ARG A 29 5.065 2.347 3.557 1.00 0.00 N ATOM 0 H ARG A 29 10.490 -1.497 3.757 1.00 0.00 H new ATOM 0 HA ARG A 29 7.851 -2.246 4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.021 -1.035 1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.327 -0.966 2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.017 0.265 4.475 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.655 0.322 3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.529 2.427 3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.767 1.481 1.748 1.00 0.00 H new ATOM 0 HE ARG A 29 6.331 0.583 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.004 3.646 1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.646 4.412 2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.943 1.452 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.438 3.124 3.765 1.00 0.00 H new ATOM 482 N LYS A 30 9.023 -4.424 2.557 1.00 0.00 N ATOM 483 CA LYS A 30 8.710 -5.648 1.795 1.00 0.00 C ATOM 484 C LYS A 30 7.942 -6.591 2.717 1.00 0.00 C ATOM 485 O LYS A 30 7.090 -7.314 2.245 1.00 0.00 O ATOM 486 CB LYS A 30 10.035 -6.285 1.314 1.00 0.00 C ATOM 487 CG LYS A 30 11.011 -6.642 2.487 1.00 0.00 C ATOM 488 CD LYS A 30 10.754 -8.071 3.027 1.00 0.00 C ATOM 489 CE LYS A 30 11.698 -9.105 2.353 1.00 0.00 C ATOM 490 NZ LYS A 30 11.552 -9.137 0.866 1.00 0.00 N ATOM 0 H LYS A 30 9.982 -4.365 2.900 1.00 0.00 H new ATOM 0 HA LYS A 30 8.098 -5.432 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.811 -7.189 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.534 -5.597 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.041 -6.563 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.890 -5.920 3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.904 -8.087 4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.716 -8.350 2.845 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.731 -8.867 2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.491 -10.096 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.154 -9.889 0.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.559 -9.324 0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.841 -8.220 0.469 1.00 0.00 H new ATOM 504 N THR A 31 8.241 -6.573 3.999 1.00 0.00 N ATOM 505 CA THR A 31 7.479 -7.510 4.907 1.00 0.00 C ATOM 506 C THR A 31 7.606 -7.091 6.356 1.00 0.00 C ATOM 507 O THR A 31 6.633 -6.893 7.058 1.00 0.00 O ATOM 508 CB THR A 31 7.995 -8.972 4.792 1.00 0.00 C ATOM 509 OG1 THR A 31 7.767 -9.482 3.483 1.00 0.00 O ATOM 510 CG2 THR A 31 7.220 -9.968 5.669 1.00 0.00 C ATOM 0 H THR A 31 8.944 -5.983 4.444 1.00 0.00 H new ATOM 0 HA THR A 31 6.438 -7.461 4.588 1.00 0.00 H new ATOM 0 HB THR A 31 9.044 -8.903 5.082 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.205 -8.855 2.981 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.635 -10.967 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.305 -9.674 6.715 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.170 -9.970 5.377 1.00 0.00 H new ATOM 518 N CYS A 32 8.833 -6.945 6.774 1.00 0.00 N ATOM 519 CA CYS A 32 9.050 -6.533 8.203 1.00 0.00 C ATOM 520 C CYS A 32 8.476 -5.146 8.364 1.00 0.00 C ATOM 521 O CYS A 32 8.054 -4.719 9.420 1.00 0.00 O ATOM 522 CB CYS A 32 10.528 -6.488 8.501 1.00 0.00 C ATOM 523 SG CYS A 32 11.126 -7.692 9.714 1.00 0.00 S ATOM 0 H CYS A 32 9.674 -7.086 6.215 1.00 0.00 H new ATOM 0 HA CYS A 32 8.573 -7.240 8.881 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.072 -6.639 7.569 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.777 -5.488 8.857 1.00 0.00 H new ATOM 528 N GLY A 33 8.522 -4.526 7.224 1.00 0.00 N ATOM 529 CA GLY A 33 8.052 -3.163 7.063 1.00 0.00 C ATOM 530 C GLY A 33 6.590 -2.891 7.051 1.00 0.00 C ATOM 531 O GLY A 33 6.240 -1.791 7.411 1.00 0.00 O ATOM 0 H GLY A 33 8.887 -4.944 6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.488 -2.570 7.866 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.463 -2.784 6.127 1.00 0.00 H new ATOM 535 N THR A 34 5.829 -3.868 6.644 1.00 0.00 N ATOM 536 CA THR A 34 4.313 -3.836 6.550 1.00 0.00 C ATOM 537 C THR A 34 3.792 -4.458 5.239 1.00 0.00 C ATOM 538 O THR A 34 3.321 -3.759 4.363 1.00 0.00 O ATOM 539 CB THR A 34 3.780 -2.361 6.643 1.00 0.00 C ATOM 540 OG1 THR A 34 3.869 -1.992 8.011 1.00 0.00 O ATOM 541 CG2 THR A 34 2.261 -2.183 6.531 1.00 0.00 C ATOM 0 H THR A 34 6.218 -4.763 6.347 1.00 0.00 H new ATOM 0 HA THR A 34 3.944 -4.427 7.388 1.00 0.00 H new ATOM 0 HB THR A 34 4.331 -1.834 5.864 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.760 -1.628 8.194 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.012 -1.125 6.609 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.920 -2.566 5.569 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.770 -2.731 7.335 1.00 0.00 H new ATOM 549 N CYS A 35 3.885 -5.753 5.121 1.00 0.00 N ATOM 550 CA CYS A 35 3.413 -6.474 3.912 1.00 0.00 C ATOM 551 C CYS A 35 3.402 -7.960 4.296 1.00 0.00 C ATOM 552 O CYS A 35 4.370 -8.340 4.934 1.00 0.00 O ATOM 553 CB CYS A 35 4.387 -6.195 2.768 1.00 0.00 C ATOM 554 SG CYS A 35 4.036 -4.816 1.644 1.00 0.00 S ATOM 555 OXT CYS A 35 2.441 -8.622 3.945 1.00 0.00 O ATOM 0 H CYS A 35 4.283 -6.359 5.839 1.00 0.00 H new ATOM 0 HA CYS A 35 2.423 -6.161 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.370 -6.023 3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.460 -7.101 2.167 1.00 0.00 H new TER 560 CYS A 35