USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -1.09 K(o=-3.1,f=-1.2) USER MOD Set 1.2: A 20 SER OG : rot -78:sc= -2.02 USER MOD Single : A 1 ARG N :NH3+ -132:sc= 0.283 (180deg=-0.155) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00492 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= 0.643 (180deg=-0.0917) USER MOD Single : A 10 SER OG : rot 180:sc= -0.527 USER MOD Single : A 13 THR OG1 : rot -139:sc= 1.8 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 21 MET CE :methyl -137:sc= -0.977 (180deg=-2.03!) USER MOD Single : A 22 DNP NG :NH3+ -131:sc= 1.14 (180deg=0.184) USER MOD Single : A 23 TYR OH : rot 165:sc= 0.188 USER MOD Single : A 26 SER OG : rot 180:sc= -0.131! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.945 USER MOD Single : A 34 THR OG1 : rot 135:sc= -0.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.466 17.540 -0.701 1.00 1.00 N ATOM 2 CA ARG A 1 -0.315 16.882 -1.789 1.00 1.00 C ATOM 3 C ARG A 1 -1.270 15.913 -1.095 1.00 1.00 C ATOM 4 O ARG A 1 -1.216 15.835 0.118 1.00 1.00 O ATOM 5 CB ARG A 1 0.647 16.125 -2.763 1.00 1.00 C ATOM 6 CG ARG A 1 1.522 17.193 -3.476 1.00 1.00 C ATOM 7 CD ARG A 1 2.333 16.612 -4.650 1.00 1.00 C ATOM 8 NE ARG A 1 3.317 15.591 -4.164 1.00 1.00 N ATOM 9 CZ ARG A 1 3.429 14.464 -4.797 1.00 1.00 C ATOM 10 NH1 ARG A 1 3.963 14.525 -5.979 1.00 1.00 N ATOM 11 NH2 ARG A 1 3.018 13.365 -4.233 1.00 1.00 N ATOM 0 H1 ARG A 1 0.473 18.569 -0.852 1.00 1.00 H new ATOM 0 H2 ARG A 1 0.027 17.328 0.218 1.00 1.00 H new ATOM 0 H3 ARG A 1 1.442 17.182 -0.709 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.864 17.607 -2.389 1.00 1.00 H new ATOM 0 HB2 ARG A 1 1.272 15.421 -2.214 1.00 1.00 H new ATOM 0 HB3 ARG A 1 0.079 15.546 -3.491 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.881 17.994 -3.844 1.00 1.00 H new ATOM 0 HG3 ARG A 1 2.206 17.638 -2.753 1.00 1.00 H new ATOM 0 HD2 ARG A 1 1.658 16.157 -5.374 1.00 1.00 H new ATOM 0 HD3 ARG A 1 2.860 17.415 -5.166 1.00 1.00 H new ATOM 0 HE ARG A 1 3.893 15.780 -3.344 1.00 1.00 H new ATOM 0 HH11 ARG A 1 4.265 15.423 -6.356 1.00 1.00 H new ATOM 0 HH12 ARG A 1 4.080 13.675 -6.530 1.00 1.00 H new ATOM 0 HH21 ARG A 1 2.611 13.393 -3.298 1.00 1.00 H new ATOM 0 HH22 ARG A 1 3.103 12.476 -4.726 1.00 1.00 H new ATOM 27 N SER A 2 -2.091 15.231 -1.842 1.00 1.00 N ATOM 28 CA SER A 2 -3.067 14.264 -1.262 1.00 1.00 C ATOM 29 C SER A 2 -2.882 12.846 -1.814 1.00 1.00 C ATOM 30 O SER A 2 -2.339 12.649 -2.888 1.00 1.00 O ATOM 31 CB SER A 2 -4.456 14.816 -1.590 1.00 1.00 C ATOM 32 OG SER A 2 -4.310 15.198 -2.962 1.00 1.00 O ATOM 0 H SER A 2 -2.128 15.305 -2.859 1.00 1.00 H new ATOM 0 HA SER A 2 -2.919 14.170 -0.186 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.235 14.065 -1.456 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.718 15.663 -0.956 1.00 1.00 H new ATOM 0 HG SER A 2 -5.155 15.572 -3.289 1.00 1.00 H new ATOM 38 N CYS A 3 -3.348 11.901 -1.044 1.00 1.00 N ATOM 39 CA CYS A 3 -3.262 10.467 -1.424 1.00 1.00 C ATOM 40 C CYS A 3 -4.159 9.702 -0.449 1.00 1.00 C ATOM 41 O CYS A 3 -4.131 9.968 0.738 1.00 1.00 O ATOM 42 CB CYS A 3 -1.791 10.016 -1.318 1.00 1.00 C ATOM 43 SG CYS A 3 -0.914 10.072 0.268 1.00 1.00 S ATOM 0 H CYS A 3 -3.796 12.071 -0.144 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.591 10.284 -2.447 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.746 8.986 -1.673 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.219 10.621 -2.022 1.00 1.00 H new ATOM 48 N ILE A 4 -4.934 8.794 -0.967 1.00 1.00 N ATOM 49 CA ILE A 4 -5.857 7.967 -0.152 1.00 1.00 C ATOM 50 C ILE A 4 -5.642 6.545 -0.665 1.00 1.00 C ATOM 51 O ILE A 4 -5.186 6.386 -1.783 1.00 1.00 O ATOM 52 CB ILE A 4 -7.311 8.499 -0.399 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.671 8.663 -1.925 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.475 9.879 0.271 1.00 1.00 C ATOM 55 CD1 ILE A 4 -8.055 7.322 -2.592 1.00 1.00 C ATOM 0 H ILE A 4 -4.964 8.585 -1.965 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.687 8.003 0.924 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.982 7.753 0.027 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.499 9.365 -2.026 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.820 9.096 -2.451 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.486 10.249 0.099 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.300 9.786 1.343 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.756 10.578 -0.155 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.293 7.493 -3.642 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.219 6.626 -2.518 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.924 6.900 -2.087 1.00 1.00 H new ATOM 67 N ASP A 5 -5.952 5.550 0.110 1.00 1.00 N ATOM 68 CA ASP A 5 -5.758 4.166 -0.376 1.00 1.00 C ATOM 69 C ASP A 5 -6.925 3.824 -1.287 1.00 1.00 C ATOM 70 O ASP A 5 -7.939 4.495 -1.319 1.00 1.00 O ATOM 71 CB ASP A 5 -5.783 3.177 0.769 1.00 1.00 C ATOM 72 CG ASP A 5 -4.919 3.692 1.891 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.726 3.597 1.718 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.456 4.162 2.874 1.00 1.00 O ATOM 0 H ASP A 5 -6.329 5.636 1.054 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.796 4.106 -0.886 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.805 3.034 1.118 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.422 2.205 0.433 1.00 1.00 H new ATOM 79 N THR A 6 -6.712 2.772 -2.013 1.00 1.00 N ATOM 80 CA THR A 6 -7.756 2.288 -2.957 1.00 1.00 C ATOM 81 C THR A 6 -7.548 0.760 -3.027 1.00 1.00 C ATOM 82 O THR A 6 -7.861 0.090 -3.991 1.00 1.00 O ATOM 83 CB THR A 6 -7.507 3.085 -4.282 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.688 2.936 -5.049 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.421 2.485 -5.184 1.00 1.00 C ATOM 0 H THR A 6 -5.855 2.219 -1.996 1.00 1.00 H new ATOM 0 HA THR A 6 -8.799 2.451 -2.687 1.00 1.00 H new ATOM 0 HB THR A 6 -7.220 4.097 -3.996 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.591 3.419 -5.896 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.312 3.097 -6.079 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.474 2.459 -4.645 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.704 1.472 -5.470 1.00 1.00 H new ATOM 93 N ILE A 7 -7.012 0.259 -1.947 1.00 1.00 N ATOM 94 CA ILE A 7 -6.725 -1.196 -1.819 1.00 1.00 C ATOM 95 C ILE A 7 -7.530 -1.655 -0.597 1.00 1.00 C ATOM 96 O ILE A 7 -7.923 -0.834 0.208 1.00 1.00 O ATOM 97 CB ILE A 7 -5.186 -1.354 -1.613 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.689 -2.794 -1.809 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.767 -0.951 -0.198 1.00 1.00 C ATOM 100 CD1 ILE A 7 -4.656 -3.124 -3.298 1.00 1.00 C ATOM 0 H ILE A 7 -6.756 0.812 -1.129 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.002 -1.791 -2.689 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.745 -0.704 -2.368 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.694 -2.908 -1.378 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.344 -3.490 -1.286 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.689 -1.073 -0.089 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.034 0.091 -0.023 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.279 -1.584 0.527 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.303 -4.146 -3.436 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -5.659 -3.027 -3.715 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -3.983 -2.435 -3.808 1.00 1.00 H new ATOM 112 N PRO A 8 -7.766 -2.934 -0.463 1.00 1.00 N ATOM 113 CA PRO A 8 -7.870 -3.620 0.848 1.00 1.00 C ATOM 114 C PRO A 8 -6.491 -3.731 1.501 1.00 1.00 C ATOM 115 O PRO A 8 -5.571 -4.294 0.934 1.00 1.00 O ATOM 116 CB PRO A 8 -8.506 -4.984 0.534 1.00 1.00 C ATOM 117 CG PRO A 8 -7.814 -5.273 -0.809 1.00 1.00 C ATOM 118 CD PRO A 8 -7.988 -3.940 -1.540 1.00 1.00 C ATOM 0 HA PRO A 8 -8.479 -3.077 1.570 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.284 -5.736 1.292 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.591 -4.931 0.445 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.764 -5.535 -0.680 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.286 -6.098 -1.343 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.269 -3.828 -2.351 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -8.981 -3.848 -1.980 1.00 1.00 H new ATOM 126 N LYS A 9 -6.370 -3.193 2.692 1.00 1.00 N ATOM 127 CA LYS A 9 -5.085 -3.234 3.447 1.00 1.00 C ATOM 128 C LYS A 9 -4.664 -4.682 3.492 1.00 1.00 C ATOM 129 O LYS A 9 -3.511 -5.042 3.532 1.00 1.00 O ATOM 130 CB LYS A 9 -5.315 -2.726 4.876 1.00 1.00 C ATOM 131 CG LYS A 9 -3.951 -2.574 5.571 1.00 1.00 C ATOM 132 CD LYS A 9 -3.430 -3.763 6.345 1.00 1.00 C ATOM 133 CE LYS A 9 -1.900 -3.473 6.581 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.686 -2.120 7.221 1.00 1.00 N ATOM 0 H LYS A 9 -7.129 -2.717 3.180 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.325 -2.611 2.975 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.838 -1.770 4.858 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.945 -3.423 5.428 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.213 -2.316 4.812 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.014 -1.728 6.255 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -3.958 -3.877 7.291 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.573 -4.688 5.786 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.475 -4.249 7.217 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.369 -3.515 5.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.837 -2.150 7.821 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.561 -1.401 6.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.513 -1.877 7.803 1.00 1.00 H new ATOM 148 N SER A 10 -5.682 -5.472 3.491 1.00 1.00 N ATOM 149 CA SER A 10 -5.584 -6.935 3.535 1.00 1.00 C ATOM 150 C SER A 10 -4.525 -7.406 2.523 1.00 1.00 C ATOM 151 O SER A 10 -3.749 -8.311 2.763 1.00 1.00 O ATOM 152 CB SER A 10 -6.991 -7.508 3.194 1.00 1.00 C ATOM 153 OG SER A 10 -7.914 -6.434 3.437 1.00 1.00 O ATOM 0 H SER A 10 -6.643 -5.133 3.459 1.00 1.00 H new ATOM 0 HA SER A 10 -5.277 -7.286 4.520 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.039 -7.839 2.157 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.223 -8.373 3.815 1.00 1.00 H new ATOM 0 HG SER A 10 -8.825 -6.734 3.237 1.00 1.00 H new ATOM 159 N ARG A 11 -4.525 -6.741 1.394 1.00 1.00 N ATOM 160 CA ARG A 11 -3.581 -7.064 0.308 1.00 1.00 C ATOM 161 C ARG A 11 -2.243 -6.439 0.645 1.00 1.00 C ATOM 162 O ARG A 11 -1.212 -6.956 0.270 1.00 1.00 O ATOM 163 CB ARG A 11 -4.170 -6.487 -0.966 1.00 1.00 C ATOM 164 CG ARG A 11 -3.553 -7.092 -2.212 1.00 1.00 C ATOM 165 CD ARG A 11 -3.929 -8.576 -2.284 1.00 1.00 C ATOM 166 NE ARG A 11 -3.281 -9.136 -3.509 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.952 -9.846 -4.367 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.695 -9.221 -5.230 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.830 -11.134 -4.296 1.00 1.00 N ATOM 0 H ARG A 11 -5.160 -5.971 1.186 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.428 -8.136 0.182 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.246 -6.659 -0.976 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -4.020 -5.407 -0.976 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.909 -6.570 -3.100 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.469 -6.979 -2.189 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.588 -9.103 -1.393 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.011 -8.697 -2.331 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.291 -8.957 -3.676 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.740 -8.202 -5.221 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.234 -9.749 -5.916 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.226 -11.551 -3.587 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.338 -11.731 -4.949 1.00 1.00 H new ATOM 183 N CYS A 12 -2.284 -5.348 1.357 1.00 1.00 N ATOM 184 CA CYS A 12 -0.997 -4.682 1.729 1.00 1.00 C ATOM 185 C CYS A 12 -0.701 -5.118 3.158 1.00 1.00 C ATOM 186 O CYS A 12 -0.295 -4.363 4.021 1.00 1.00 O ATOM 187 CB CYS A 12 -1.133 -3.150 1.650 1.00 1.00 C ATOM 188 SG CYS A 12 -0.041 -2.393 0.426 1.00 1.00 S ATOM 0 H CYS A 12 -3.133 -4.893 1.694 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.193 -4.963 1.049 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.166 -2.897 1.410 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.919 -2.723 2.630 1.00 1.00 H new ATOM 193 N THR A 13 -0.934 -6.388 3.349 1.00 1.00 N ATOM 194 CA THR A 13 -0.695 -6.997 4.685 1.00 1.00 C ATOM 195 C THR A 13 0.791 -6.829 4.961 1.00 1.00 C ATOM 196 O THR A 13 1.552 -6.575 4.058 1.00 1.00 O ATOM 197 CB THR A 13 -1.138 -8.493 4.633 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.580 -9.081 5.803 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.587 -9.248 3.419 1.00 1.00 C ATOM 0 H THR A 13 -1.280 -7.030 2.636 1.00 1.00 H new ATOM 0 HA THR A 13 -1.265 -6.528 5.487 1.00 1.00 H new ATOM 0 HB THR A 13 -2.225 -8.548 4.567 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.223 -9.967 5.585 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.933 -10.281 3.445 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.938 -8.771 2.504 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.503 -9.230 3.443 1.00 1.00 H new ATOM 207 N ALA A 14 1.195 -6.985 6.181 1.00 1.00 N ATOM 208 CA ALA A 14 2.636 -6.828 6.551 1.00 1.00 C ATOM 209 C ALA A 14 3.555 -7.573 5.589 1.00 1.00 C ATOM 210 O ALA A 14 4.702 -7.239 5.389 1.00 1.00 O ATOM 211 CB ALA A 14 2.831 -7.353 7.981 1.00 1.00 C ATOM 0 H ALA A 14 0.581 -7.220 6.961 1.00 1.00 H new ATOM 0 HA ALA A 14 2.900 -5.772 6.491 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.877 -7.246 8.268 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.206 -6.781 8.667 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.548 -8.405 8.024 1.00 1.00 H new ATOM 217 N PHE A 15 2.964 -8.571 5.012 1.00 1.00 N ATOM 218 CA PHE A 15 3.672 -9.451 4.043 1.00 1.00 C ATOM 219 C PHE A 15 3.894 -8.746 2.698 1.00 1.00 C ATOM 220 O PHE A 15 4.921 -8.902 2.063 1.00 1.00 O ATOM 221 CB PHE A 15 2.828 -10.740 3.805 1.00 1.00 C ATOM 222 CG PHE A 15 1.879 -11.120 4.975 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.111 -10.785 6.303 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.734 -11.834 4.675 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.220 -11.152 7.288 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.156 -12.203 5.658 1.00 1.00 C ATOM 227 CZ PHE A 15 0.088 -11.862 6.967 1.00 1.00 C ATOM 0 H PHE A 15 1.989 -8.824 5.174 1.00 1.00 H new ATOM 0 HA PHE A 15 4.646 -9.701 4.465 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.233 -10.607 2.901 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.506 -11.573 3.620 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.000 -10.231 6.566 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.534 -12.108 3.650 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.412 -10.881 8.316 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.045 -12.760 5.401 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.608 -12.151 7.741 1.00 1.00 H new ATOM 237 N GLN A 16 2.925 -7.964 2.308 1.00 1.00 N ATOM 238 CA GLN A 16 3.027 -7.234 0.989 1.00 1.00 C ATOM 239 C GLN A 16 3.494 -5.794 1.219 1.00 1.00 C ATOM 240 O GLN A 16 4.109 -5.165 0.381 1.00 1.00 O ATOM 241 CB GLN A 16 1.612 -7.350 0.347 1.00 1.00 C ATOM 242 CG GLN A 16 1.221 -8.842 0.441 1.00 1.00 C ATOM 243 CD GLN A 16 0.877 -9.460 -0.899 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.227 -9.424 -1.396 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.812 -10.060 -1.550 1.00 1.00 N ATOM 0 H GLN A 16 2.068 -7.793 2.834 1.00 1.00 H new ATOM 0 HA GLN A 16 3.769 -7.658 0.313 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.892 -6.724 0.874 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.626 -7.015 -0.690 1.00 1.00 H new ATOM 0 HG2 GLN A 16 2.045 -9.398 0.888 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.367 -8.945 1.110 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.754 -10.109 -1.161 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.611 -10.486 -2.455 1.00 1.00 H new ATOM 254 N CYS A 17 3.180 -5.333 2.390 1.00 1.00 N ATOM 255 CA CYS A 17 3.533 -3.948 2.859 1.00 1.00 C ATOM 256 C CYS A 17 5.048 -3.721 2.764 1.00 1.00 C ATOM 257 O CYS A 17 5.562 -2.617 2.867 1.00 1.00 O ATOM 258 CB CYS A 17 3.057 -3.792 4.291 1.00 1.00 C ATOM 259 SG CYS A 17 2.472 -2.155 4.796 1.00 1.00 S ATOM 0 H CYS A 17 2.668 -5.879 3.083 1.00 1.00 H new ATOM 0 HA CYS A 17 3.047 -3.205 2.227 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.250 -4.505 4.458 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.876 -4.077 4.952 1.00 1.00 H new ATOM 264 N LYS A 18 5.732 -4.807 2.578 1.00 1.00 N ATOM 265 CA LYS A 18 7.206 -4.740 2.450 1.00 1.00 C ATOM 266 C LYS A 18 7.632 -5.394 1.118 1.00 1.00 C ATOM 267 O LYS A 18 8.517 -4.883 0.462 1.00 1.00 O ATOM 268 CB LYS A 18 7.867 -5.483 3.646 1.00 1.00 C ATOM 269 CG LYS A 18 9.199 -4.786 4.037 1.00 1.00 C ATOM 270 CD LYS A 18 8.884 -3.431 4.748 1.00 1.00 C ATOM 271 CE LYS A 18 10.192 -2.688 5.096 1.00 1.00 C ATOM 272 NZ LYS A 18 9.902 -1.462 5.917 1.00 1.00 N ATOM 0 H LYS A 18 5.332 -5.743 2.509 1.00 1.00 H new ATOM 0 HA LYS A 18 7.530 -3.699 2.458 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.188 -5.492 4.499 1.00 1.00 H new ATOM 0 HB3 LYS A 18 8.056 -6.523 3.379 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.779 -5.430 4.698 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.806 -4.611 3.148 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.266 -2.809 4.101 1.00 1.00 H new ATOM 0 HD3 LYS A 18 8.310 -3.615 5.656 1.00 1.00 H new ATOM 0 HE2 LYS A 18 10.858 -3.352 5.647 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.710 -2.405 4.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 10.793 -0.976 6.141 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.284 -0.822 5.379 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 9.428 -1.740 6.800 1.00 1.00 H new ATOM 286 N HIS A 19 7.006 -6.486 0.742 1.00 1.00 N ATOM 287 CA HIS A 19 7.390 -7.169 -0.540 1.00 1.00 C ATOM 288 C HIS A 19 6.388 -7.067 -1.708 1.00 1.00 C ATOM 289 O HIS A 19 6.512 -7.802 -2.665 1.00 1.00 O ATOM 290 CB HIS A 19 7.640 -8.653 -0.204 1.00 1.00 C ATOM 291 CG HIS A 19 8.645 -8.765 0.932 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.906 -8.536 0.741 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.403 -9.094 2.241 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.382 -8.737 1.938 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.540 -9.073 2.884 1.00 1.00 N ATOM 0 H HIS A 19 6.251 -6.932 1.262 1.00 1.00 H new ATOM 0 HA HIS A 19 8.271 -6.646 -0.912 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.703 -9.133 0.079 1.00 1.00 H new ATOM 0 HB3 HIS A 19 8.013 -9.176 -1.084 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.439 -9.330 2.667 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.437 -8.630 2.143 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.725 -9.268 3.868 1.00 1.00 H new ATOM 303 N SER A 20 5.430 -6.190 -1.643 1.00 1.00 N ATOM 304 CA SER A 20 4.438 -6.069 -2.771 1.00 1.00 C ATOM 305 C SER A 20 4.279 -4.637 -3.271 1.00 1.00 C ATOM 306 O SER A 20 3.272 -4.001 -2.997 1.00 1.00 O ATOM 307 CB SER A 20 3.107 -6.552 -2.311 1.00 1.00 C ATOM 308 OG SER A 20 3.299 -7.916 -1.959 1.00 1.00 O ATOM 0 H SER A 20 5.281 -5.548 -0.864 1.00 1.00 H new ATOM 0 HA SER A 20 4.822 -6.672 -3.594 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.752 -5.973 -1.458 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.359 -6.451 -3.098 1.00 1.00 H new ATOM 0 HG SER A 20 3.325 -8.463 -2.772 1.00 1.00 H new ATOM 314 N MET A 21 5.222 -4.143 -4.020 1.00 1.00 N ATOM 315 CA MET A 21 5.057 -2.735 -4.495 1.00 1.00 C ATOM 316 C MET A 21 3.764 -2.562 -5.273 1.00 1.00 C ATOM 317 O MET A 21 3.282 -1.457 -5.349 1.00 1.00 O ATOM 318 CB MET A 21 6.250 -2.350 -5.386 1.00 1.00 C ATOM 319 CG MET A 21 7.475 -2.043 -4.506 1.00 1.00 C ATOM 320 SD MET A 21 8.155 -0.378 -4.706 1.00 1.00 S ATOM 321 CE MET A 21 6.739 0.561 -4.075 1.00 1.00 C ATOM 0 H MET A 21 6.070 -4.626 -4.317 1.00 1.00 H new ATOM 0 HA MET A 21 5.018 -2.083 -3.622 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.479 -3.163 -6.075 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.998 -1.480 -5.992 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.199 -2.184 -3.461 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.257 -2.769 -4.730 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.558 1.423 -4.718 1.00 1.00 H new ATOM 0 HE2 MET A 21 5.855 -0.076 -4.066 1.00 1.00 H new ATOM 0 HE3 MET A 21 6.951 0.902 -3.062 1.00 1.00 H new HETATM 331 N DNP A 22 3.202 -3.607 -5.826 1.00 1.00 N HETATM 332 CA DNP A 22 1.930 -3.352 -6.572 1.00 1.00 C HETATM 333 CB DNP A 22 1.371 -4.655 -7.136 1.00 1.00 C HETATM 334 NG DNP A 22 1.260 -5.696 -6.053 1.00 1.00 N HETATM 335 C DNP A 22 0.888 -2.733 -5.660 1.00 1.00 C HETATM 336 O DNP A 22 -0.027 -2.146 -6.180 1.00 1.00 O HETATM 0 HG3 DNP A 22 1.679 -6.568 -6.375 1.00 1.00 H new HETATM 0 HG2 DNP A 22 1.748 -5.372 -5.218 1.00 1.00 H new HETATM 0 HG1 DNP A 22 0.277 -5.853 -5.831 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.391 -4.476 -7.578 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.018 -5.020 -7.934 1.00 1.00 H new HETATM 0 HA DNP A 22 2.157 -2.664 -7.387 1.00 1.00 H new HETATM 0 H DNP A 22 3.571 -4.555 -5.756 1.00 1.00 H new ATOM 344 N TYR A 23 1.006 -2.875 -4.362 1.00 1.00 N ATOM 345 CA TYR A 23 -0.021 -2.242 -3.476 1.00 1.00 C ATOM 346 C TYR A 23 0.795 -1.184 -2.679 1.00 1.00 C ATOM 347 O TYR A 23 0.380 -0.053 -2.503 1.00 1.00 O ATOM 348 CB TYR A 23 -0.654 -3.327 -2.525 1.00 1.00 C ATOM 349 CG TYR A 23 -0.862 -4.653 -3.266 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.644 -4.723 -4.401 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.269 -5.802 -2.792 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.835 -5.923 -5.057 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.457 -6.999 -3.444 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.239 -7.073 -4.575 1.00 1.00 C ATOM 355 OH TYR A 23 -1.412 -8.297 -5.188 1.00 1.00 O ATOM 0 H TYR A 23 1.749 -3.388 -3.887 1.00 1.00 H new ATOM 0 HA TYR A 23 -0.856 -1.797 -4.017 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.004 -3.485 -1.665 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.609 -2.967 -2.141 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.113 -3.827 -4.781 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.346 -5.763 -1.905 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.449 -5.963 -5.945 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.015 -7.893 -3.064 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.743 -8.929 -4.852 1.00 1.00 H new ATOM 365 N ARG A 24 1.967 -1.597 -2.248 1.00 1.00 N ATOM 366 CA ARG A 24 2.945 -0.779 -1.450 1.00 1.00 C ATOM 367 C ARG A 24 3.638 0.313 -2.264 1.00 1.00 C ATOM 368 O ARG A 24 4.750 0.715 -1.966 1.00 1.00 O ATOM 369 CB ARG A 24 4.012 -1.730 -0.887 1.00 1.00 C ATOM 370 CG ARG A 24 4.004 -1.771 0.579 1.00 1.00 C ATOM 371 CD ARG A 24 4.375 -0.441 1.270 1.00 1.00 C ATOM 372 NE ARG A 24 5.587 0.184 0.626 1.00 1.00 N ATOM 373 CZ ARG A 24 6.654 0.482 1.328 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.991 -0.333 2.279 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.331 1.567 1.060 1.00 1.00 N ATOM 0 H ARG A 24 2.307 -2.541 -2.433 1.00 1.00 H new ATOM 0 HA ARG A 24 2.384 -0.273 -0.664 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.843 -2.734 -1.277 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.996 -1.415 -1.234 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.012 -2.073 0.914 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.700 -2.542 0.910 1.00 1.00 H new ATOM 0 HD2 ARG A 24 3.533 0.249 1.214 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.572 -0.619 2.327 1.00 1.00 H new ATOM 0 HE ARG A 24 5.577 0.379 -0.375 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.433 -1.168 2.457 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.814 -0.139 2.849 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.030 2.183 0.305 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.161 1.798 1.606 1.00 1.00 H new ATOM 389 N LEU A 25 2.918 0.731 -3.259 1.00 1.00 N ATOM 390 CA LEU A 25 3.360 1.794 -4.199 1.00 1.00 C ATOM 391 C LEU A 25 2.444 2.975 -3.983 1.00 1.00 C ATOM 392 O LEU A 25 2.751 3.890 -3.250 1.00 1.00 O ATOM 393 CB LEU A 25 3.244 1.272 -5.657 1.00 1.00 C ATOM 394 CG LEU A 25 3.436 2.408 -6.726 1.00 1.00 C ATOM 395 CD1 LEU A 25 4.738 3.218 -6.485 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.531 1.756 -8.114 1.00 1.00 C ATOM 0 H LEU A 25 1.992 0.359 -3.470 1.00 1.00 H new ATOM 0 HA LEU A 25 4.398 2.080 -4.026 1.00 1.00 H new ATOM 0 HB2 LEU A 25 3.991 0.495 -5.821 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.267 0.809 -5.796 1.00 1.00 H new ATOM 0 HG LEU A 25 2.588 3.089 -6.652 1.00 1.00 H new ATOM 0 HD11 LEU A 25 4.831 3.992 -7.246 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.701 3.681 -5.499 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.598 2.550 -6.540 1.00 1.00 H new ATOM 0 HD21 LEU A 25 3.665 2.529 -8.871 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.381 1.074 -8.138 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.615 1.202 -8.319 1.00 1.00 H new ATOM 408 N SER A 26 1.318 2.937 -4.628 1.00 1.00 N ATOM 409 CA SER A 26 0.367 4.063 -4.464 1.00 1.00 C ATOM 410 C SER A 26 -1.022 3.510 -4.235 1.00 1.00 C ATOM 411 O SER A 26 -1.986 4.244 -4.361 1.00 1.00 O ATOM 412 CB SER A 26 0.434 4.913 -5.733 1.00 1.00 C ATOM 413 OG SER A 26 -0.166 6.140 -5.350 1.00 1.00 O ATOM 0 H SER A 26 1.018 2.188 -5.252 1.00 1.00 H new ATOM 0 HA SER A 26 0.621 4.683 -3.604 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.462 5.057 -6.064 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.104 4.445 -6.557 1.00 1.00 H new ATOM 0 HG SER A 26 -0.165 6.756 -6.112 1.00 1.00 H new ATOM 419 N PHE A 27 -1.106 2.238 -3.903 1.00 1.00 N ATOM 420 CA PHE A 27 -2.505 1.726 -3.686 1.00 1.00 C ATOM 421 C PHE A 27 -2.851 1.783 -2.205 1.00 1.00 C ATOM 422 O PHE A 27 -3.954 2.158 -1.859 1.00 1.00 O ATOM 423 CB PHE A 27 -2.681 0.263 -4.125 1.00 1.00 C ATOM 424 CG PHE A 27 -2.292 -0.046 -5.585 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.478 0.762 -6.368 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.776 -1.220 -6.135 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.162 0.393 -7.655 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.460 -1.587 -7.419 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.652 -0.780 -8.174 1.00 1.00 C ATOM 0 H PHE A 27 -0.338 1.578 -3.780 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.155 2.361 -4.287 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.084 -0.369 -3.467 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.724 -0.019 -3.978 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.091 1.686 -5.964 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.414 -1.859 -5.543 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -0.528 1.026 -8.258 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.847 -2.507 -7.832 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.399 -1.068 -9.184 1.00 1.00 H new ATOM 439 N CYS A 28 -1.918 1.418 -1.372 1.00 1.00 N ATOM 440 CA CYS A 28 -2.197 1.450 0.095 1.00 1.00 C ATOM 441 C CYS A 28 -1.417 2.644 0.666 1.00 1.00 C ATOM 442 O CYS A 28 -0.728 2.565 1.671 1.00 1.00 O ATOM 443 CB CYS A 28 -1.703 0.151 0.690 1.00 1.00 C ATOM 444 SG CYS A 28 -1.442 -1.234 -0.454 1.00 1.00 S ATOM 0 H CYS A 28 -0.985 1.102 -1.636 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.258 1.557 0.320 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.761 0.350 1.202 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.418 -0.167 1.449 1.00 1.00 H new ATOM 449 N ARG A 29 -1.586 3.719 -0.043 1.00 1.00 N ATOM 450 CA ARG A 29 -0.946 5.011 0.292 1.00 1.00 C ATOM 451 C ARG A 29 -0.688 5.240 1.777 1.00 1.00 C ATOM 452 O ARG A 29 0.447 5.361 2.190 1.00 1.00 O ATOM 453 CB ARG A 29 -1.865 6.037 -0.299 1.00 1.00 C ATOM 454 CG ARG A 29 -1.448 6.215 -1.789 1.00 1.00 C ATOM 455 CD ARG A 29 -2.634 6.629 -2.644 1.00 1.00 C ATOM 456 NE ARG A 29 -2.133 6.968 -4.006 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.237 8.163 -4.483 1.00 1.00 C ATOM 458 NH1 ARG A 29 -1.346 9.018 -4.080 1.00 1.00 N ATOM 459 NH2 ARG A 29 -3.210 8.411 -5.315 1.00 1.00 N ATOM 0 H ARG A 29 -2.169 3.753 -0.879 1.00 1.00 H new ATOM 0 HA ARG A 29 0.064 5.055 -0.115 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.903 5.714 -0.225 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.786 6.982 0.239 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.663 6.967 -1.863 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.032 5.281 -2.167 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -3.364 5.821 -2.698 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.140 7.487 -2.201 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.699 6.240 -4.573 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -0.621 8.728 -3.424 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -1.372 9.980 -4.419 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -3.863 7.670 -5.572 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -3.318 9.346 -5.709 1.00 1.00 H new ATOM 473 N LYS A 30 -1.761 5.271 2.517 1.00 1.00 N ATOM 474 CA LYS A 30 -1.659 5.498 3.997 1.00 1.00 C ATOM 475 C LYS A 30 -1.961 4.224 4.769 1.00 1.00 C ATOM 476 O LYS A 30 -1.886 4.166 5.981 1.00 1.00 O ATOM 477 CB LYS A 30 -2.643 6.621 4.373 1.00 1.00 C ATOM 478 CG LYS A 30 -2.279 7.830 3.472 1.00 1.00 C ATOM 479 CD LYS A 30 -2.636 9.157 4.153 1.00 1.00 C ATOM 480 CE LYS A 30 -2.061 10.282 3.267 1.00 1.00 C ATOM 481 NZ LYS A 30 -2.053 11.573 4.018 1.00 1.00 N ATOM 0 H LYS A 30 -2.710 5.149 2.165 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.642 5.790 4.260 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.674 6.308 4.207 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.554 6.880 5.428 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.213 7.810 3.245 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.808 7.752 2.522 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.716 9.260 4.256 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.214 9.202 5.157 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.048 10.028 2.955 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.658 10.383 2.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.664 12.324 3.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.025 11.820 4.295 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.465 11.475 4.870 1.00 1.00 H new ATOM 495 N THR A 31 -2.295 3.227 4.003 1.00 1.00 N ATOM 496 CA THR A 31 -2.617 1.892 4.568 1.00 1.00 C ATOM 497 C THR A 31 -1.282 1.225 4.889 1.00 1.00 C ATOM 498 O THR A 31 -1.205 0.367 5.760 1.00 1.00 O ATOM 499 CB THR A 31 -3.436 1.165 3.504 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.748 1.619 3.778 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.606 -0.271 3.721 1.00 1.00 C ATOM 0 H THR A 31 -2.359 3.284 2.987 1.00 1.00 H new ATOM 0 HA THR A 31 -3.205 1.907 5.486 1.00 1.00 H new ATOM 0 HB THR A 31 -2.964 1.337 2.537 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.374 1.212 3.144 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.201 -0.693 2.911 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.629 -0.754 3.743 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.115 -0.438 4.671 1.00 1.00 H new ATOM 509 N CYS A 32 -0.270 1.633 4.166 1.00 1.00 N ATOM 510 CA CYS A 32 1.079 1.058 4.414 1.00 1.00 C ATOM 511 C CYS A 32 1.924 2.273 4.690 1.00 1.00 C ATOM 512 O CYS A 32 2.648 2.315 5.660 1.00 1.00 O ATOM 513 CB CYS A 32 1.597 0.283 3.188 1.00 1.00 C ATOM 514 SG CYS A 32 1.239 -1.489 3.331 1.00 1.00 S ATOM 0 H CYS A 32 -0.321 2.331 3.424 1.00 1.00 H new ATOM 0 HA CYS A 32 1.089 0.335 5.230 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.135 0.678 2.283 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.672 0.432 3.088 1.00 1.00 H new ATOM 519 N GLY A 33 1.812 3.233 3.817 1.00 1.00 N ATOM 520 CA GLY A 33 2.600 4.483 4.011 1.00 1.00 C ATOM 521 C GLY A 33 3.574 4.559 2.881 1.00 1.00 C ATOM 522 O GLY A 33 4.772 4.529 3.081 1.00 1.00 O ATOM 0 H GLY A 33 1.218 3.210 2.988 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.946 5.355 4.017 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.120 4.468 4.969 1.00 1.00 H new ATOM 526 N THR A 34 3.042 4.643 1.704 1.00 1.00 N ATOM 527 CA THR A 34 3.910 4.726 0.521 1.00 1.00 C ATOM 528 C THR A 34 4.007 6.167 0.014 1.00 1.00 C ATOM 529 O THR A 34 4.949 6.502 -0.681 1.00 1.00 O ATOM 530 CB THR A 34 3.299 3.813 -0.479 1.00 1.00 C ATOM 531 OG1 THR A 34 1.987 4.283 -0.725 1.00 1.00 O ATOM 532 CG2 THR A 34 3.067 2.426 0.074 1.00 1.00 C ATOM 0 H THR A 34 2.040 4.658 1.514 1.00 1.00 H new ATOM 0 HA THR A 34 4.936 4.430 0.739 1.00 1.00 H new ATOM 0 HB THR A 34 3.966 3.784 -1.341 1.00 1.00 H new ATOM 0 HG1 THR A 34 1.817 4.287 -1.690 1.00 1.00 H new ATOM 0 HG21 THR A 34 2.619 1.798 -0.696 1.00 1.00 H new ATOM 0 HG22 THR A 34 4.018 1.995 0.386 1.00 1.00 H new ATOM 0 HG23 THR A 34 2.396 2.484 0.931 1.00 1.00 H new ATOM 540 N CYS A 35 3.026 6.961 0.372 1.00 1.00 N ATOM 541 CA CYS A 35 2.949 8.381 -0.021 1.00 1.00 C ATOM 542 C CYS A 35 3.121 9.298 1.206 1.00 1.00 C ATOM 543 O CYS A 35 3.472 10.443 0.958 1.00 1.00 O ATOM 544 CB CYS A 35 1.599 8.578 -0.653 1.00 1.00 C ATOM 545 SG CYS A 35 0.107 8.322 0.345 1.00 1.00 S ATOM 546 OXT CYS A 35 2.886 8.809 2.304 1.00 1.00 O ATOM 0 H CYS A 35 2.243 6.654 0.949 1.00 1.00 H new ATOM 0 HA CYS A 35 3.746 8.638 -0.718 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.564 9.596 -1.040 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.538 7.909 -1.511 1.00 1.00 H new TER 551 CYS A 35