USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 3 MET CE :methyl -122:sc= -3.45! (180deg=0) USER MOD Set 1.2: A 12 MET CE :methyl 153:sc= -3.48! (180deg=-1.01) USER MOD Set 1.3: A 15 LYS NZ :NH3+ -166:sc= -0.0215 (180deg=0) USER MOD Set 2.1: A 1 MET CE :methyl 177:sc= 0 (180deg=0) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.0604 X(o=-0.06,f=0) USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.0763 (180deg=-0.165) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00121 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 10 HIS : no HD1:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.097) USER MOD Single : A 23 LYS NZ :NH3+ -126:sc= -0.179 (180deg=-1.64!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.879 0.811 8.601 1.00 0.00 N ATOM 2 CA MET A 1 -3.715 1.128 7.725 1.00 0.00 C ATOM 3 C MET A 1 -2.679 0.005 7.829 1.00 0.00 C ATOM 4 O MET A 1 -2.619 -0.708 8.811 1.00 0.00 O ATOM 5 CB MET A 1 -3.086 2.449 8.171 1.00 0.00 C ATOM 6 CG MET A 1 -2.596 2.324 9.614 1.00 0.00 C ATOM 7 SD MET A 1 -1.123 3.350 9.841 1.00 0.00 S ATOM 8 CE MET A 1 -1.513 3.943 11.506 1.00 0.00 C ATOM 0 H1 MET A 1 -5.129 1.650 9.163 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.691 0.534 8.013 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.630 0.028 9.239 1.00 0.00 H new ATOM 0 HA MET A 1 -4.050 1.218 6.692 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.254 2.707 7.515 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.815 3.255 8.093 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.380 2.636 10.304 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.366 1.283 9.843 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.695 4.564 11.872 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.430 4.531 11.477 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.648 3.092 12.173 1.00 0.00 H new ATOM 20 N CYS A 2 -1.864 -0.156 6.823 1.00 0.00 N ATOM 21 CA CYS A 2 -0.834 -1.233 6.863 1.00 0.00 C ATOM 22 C CYS A 2 0.539 -0.614 7.136 1.00 0.00 C ATOM 23 O CYS A 2 1.141 -0.844 8.166 1.00 0.00 O ATOM 24 CB CYS A 2 -0.811 -1.960 5.516 1.00 0.00 C ATOM 25 SG CYS A 2 0.174 -3.471 5.656 1.00 0.00 S ATOM 0 H CYS A 2 -1.866 0.411 5.975 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.074 -1.942 7.655 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.827 -2.204 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.391 -1.310 4.748 1.00 0.00 H new ATOM 30 N MET A 3 1.038 0.168 6.221 1.00 0.00 N ATOM 31 CA MET A 3 2.369 0.804 6.422 1.00 0.00 C ATOM 32 C MET A 3 2.574 1.887 5.355 1.00 0.00 C ATOM 33 O MET A 3 1.652 2.230 4.640 1.00 0.00 O ATOM 34 CB MET A 3 3.460 -0.269 6.312 1.00 0.00 C ATOM 35 CG MET A 3 3.752 -0.571 4.840 1.00 0.00 C ATOM 36 SD MET A 3 3.890 -2.361 4.608 1.00 0.00 S ATOM 37 CE MET A 3 5.628 -2.388 4.105 1.00 0.00 C ATOM 0 H MET A 3 0.579 0.395 5.339 1.00 0.00 H new ATOM 0 HA MET A 3 2.423 1.264 7.409 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.368 0.072 6.809 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.140 -1.178 6.822 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.956 -0.172 4.211 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.676 -0.081 4.533 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.714 -2.845 3.119 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.012 -1.368 4.067 1.00 0.00 H new ATOM 0 HE3 MET A 3 6.206 -2.966 4.825 1.00 0.00 H new ATOM 47 N PRO A 4 3.777 2.394 5.281 1.00 0.00 N ATOM 48 CA PRO A 4 4.037 3.444 4.271 1.00 0.00 C ATOM 49 C PRO A 4 4.662 2.832 3.014 1.00 0.00 C ATOM 50 O PRO A 4 4.705 1.629 2.852 1.00 0.00 O ATOM 51 CB PRO A 4 5.015 4.399 4.953 1.00 0.00 C ATOM 52 CG PRO A 4 5.709 3.589 6.062 1.00 0.00 C ATOM 53 CD PRO A 4 4.815 2.368 6.340 1.00 0.00 C ATOM 0 HA PRO A 4 3.126 3.949 3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.743 4.784 4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.491 5.259 5.370 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.705 3.276 5.748 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.833 4.191 6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.390 1.443 6.304 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.367 2.426 7.332 1.00 0.00 H new ATOM 61 N CYS A 5 5.145 3.654 2.122 1.00 0.00 N ATOM 62 CA CYS A 5 5.762 3.128 0.879 1.00 0.00 C ATOM 63 C CYS A 5 7.147 3.752 0.690 1.00 0.00 C ATOM 64 O CYS A 5 7.369 4.519 -0.225 1.00 0.00 O ATOM 65 CB CYS A 5 4.879 3.479 -0.321 1.00 0.00 C ATOM 66 SG CYS A 5 3.457 2.361 -0.383 1.00 0.00 S ATOM 0 H CYS A 5 5.137 4.671 2.205 1.00 0.00 H new ATOM 0 HA CYS A 5 5.858 2.045 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.538 4.512 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.455 3.401 -1.243 1.00 0.00 H new ATOM 71 N PHE A 6 8.082 3.431 1.543 1.00 0.00 N ATOM 72 CA PHE A 6 9.447 4.012 1.401 1.00 0.00 C ATOM 73 C PHE A 6 10.470 3.107 2.091 1.00 0.00 C ATOM 74 O PHE A 6 11.134 3.504 3.028 1.00 0.00 O ATOM 75 CB PHE A 6 9.478 5.401 2.042 1.00 0.00 C ATOM 76 CG PHE A 6 8.531 6.315 1.302 1.00 0.00 C ATOM 77 CD1 PHE A 6 8.905 6.857 0.066 1.00 0.00 C ATOM 78 CD2 PHE A 6 7.279 6.617 1.849 1.00 0.00 C ATOM 79 CE1 PHE A 6 8.026 7.703 -0.621 1.00 0.00 C ATOM 80 CE2 PHE A 6 6.401 7.463 1.162 1.00 0.00 C ATOM 81 CZ PHE A 6 6.774 8.005 -0.073 1.00 0.00 C ATOM 0 H PHE A 6 7.960 2.793 2.330 1.00 0.00 H new ATOM 0 HA PHE A 6 9.696 4.093 0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.192 5.336 3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.490 5.805 2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.871 6.623 -0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.990 6.197 2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.314 8.122 -1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.435 7.698 1.585 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.096 8.657 -0.604 1.00 0.00 H new ATOM 91 N THR A 7 10.605 1.894 1.630 1.00 0.00 N ATOM 92 CA THR A 7 11.589 0.963 2.252 1.00 0.00 C ATOM 93 C THR A 7 12.274 0.152 1.151 1.00 0.00 C ATOM 94 O THR A 7 13.442 0.330 0.868 1.00 0.00 O ATOM 95 CB THR A 7 10.863 0.014 3.209 1.00 0.00 C ATOM 96 OG1 THR A 7 9.612 0.579 3.574 1.00 0.00 O ATOM 97 CG2 THR A 7 11.715 -0.200 4.461 1.00 0.00 C ATOM 0 H THR A 7 10.076 1.507 0.849 1.00 0.00 H new ATOM 0 HA THR A 7 12.334 1.533 2.807 1.00 0.00 H new ATOM 0 HB THR A 7 10.699 -0.945 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.145 -0.028 4.186 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.198 -0.876 5.142 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.674 -0.634 4.179 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.881 0.757 4.956 1.00 0.00 H new ATOM 105 N THR A 8 11.551 -0.736 0.526 1.00 0.00 N ATOM 106 CA THR A 8 12.153 -1.559 -0.561 1.00 0.00 C ATOM 107 C THR A 8 11.752 -0.975 -1.917 1.00 0.00 C ATOM 108 O THR A 8 10.919 -0.095 -2.002 1.00 0.00 O ATOM 109 CB THR A 8 11.642 -2.998 -0.454 1.00 0.00 C ATOM 110 OG1 THR A 8 12.234 -3.785 -1.477 1.00 0.00 O ATOM 111 CG2 THR A 8 10.120 -3.012 -0.612 1.00 0.00 C ATOM 0 H THR A 8 10.568 -0.928 0.721 1.00 0.00 H new ATOM 0 HA THR A 8 13.239 -1.552 -0.466 1.00 0.00 H new ATOM 0 HB THR A 8 11.908 -3.409 0.520 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.910 -4.707 -1.409 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.756 -4.037 -0.536 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.667 -2.407 0.173 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.852 -2.603 -1.586 1.00 0.00 H new ATOM 119 N ASP A 9 12.336 -1.460 -2.978 1.00 0.00 N ATOM 120 CA ASP A 9 11.984 -0.932 -4.327 1.00 0.00 C ATOM 121 C ASP A 9 11.364 -2.051 -5.166 1.00 0.00 C ATOM 122 O ASP A 9 11.504 -3.219 -4.861 1.00 0.00 O ATOM 123 CB ASP A 9 13.245 -0.415 -5.020 1.00 0.00 C ATOM 124 CG ASP A 9 14.073 0.407 -4.031 1.00 0.00 C ATOM 125 OD1 ASP A 9 14.510 -0.157 -3.041 1.00 0.00 O ATOM 126 OD2 ASP A 9 14.257 1.587 -4.279 1.00 0.00 O ATOM 0 H ASP A 9 13.040 -2.198 -2.970 1.00 0.00 H new ATOM 0 HA ASP A 9 11.269 -0.116 -4.221 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.834 -1.251 -5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.974 0.197 -5.880 1.00 0.00 H new ATOM 131 N HIS A 10 10.681 -1.703 -6.221 1.00 0.00 N ATOM 132 CA HIS A 10 10.054 -2.754 -7.082 1.00 0.00 C ATOM 133 C HIS A 10 9.276 -3.736 -6.202 1.00 0.00 C ATOM 134 O HIS A 10 9.037 -4.866 -6.579 1.00 0.00 O ATOM 135 CB HIS A 10 11.147 -3.507 -7.841 1.00 0.00 C ATOM 136 CG HIS A 10 11.600 -2.683 -9.014 1.00 0.00 C ATOM 137 ND1 HIS A 10 12.325 -3.228 -10.062 1.00 0.00 N ATOM 138 CD2 HIS A 10 11.437 -1.355 -9.320 1.00 0.00 C ATOM 139 CE1 HIS A 10 12.569 -2.238 -10.941 1.00 0.00 C ATOM 140 NE2 HIS A 10 12.051 -1.076 -10.537 1.00 0.00 N ATOM 0 H HIS A 10 10.528 -0.742 -6.526 1.00 0.00 H new ATOM 0 HA HIS A 10 9.374 -2.285 -7.793 1.00 0.00 H new ATOM 0 HB2 HIS A 10 11.989 -3.712 -7.180 1.00 0.00 H new ATOM 0 HB3 HIS A 10 10.769 -4.470 -8.184 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.912 -0.636 -8.709 1.00 0.00 H new ATOM 0 HE1 HIS A 10 13.118 -2.368 -11.862 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.096 -0.177 -11.017 1.00 0.00 H new ATOM 148 N GLN A 11 8.877 -3.311 -5.035 1.00 0.00 N ATOM 149 CA GLN A 11 8.112 -4.217 -4.131 1.00 0.00 C ATOM 150 C GLN A 11 7.554 -3.406 -2.958 1.00 0.00 C ATOM 151 O GLN A 11 7.594 -3.832 -1.821 1.00 0.00 O ATOM 152 CB GLN A 11 9.038 -5.313 -3.600 1.00 0.00 C ATOM 153 CG GLN A 11 9.029 -6.501 -4.565 1.00 0.00 C ATOM 154 CD GLN A 11 8.776 -7.792 -3.784 1.00 0.00 C ATOM 155 OE1 GLN A 11 9.482 -8.766 -3.953 1.00 0.00 O ATOM 156 NE2 GLN A 11 7.792 -7.841 -2.928 1.00 0.00 N ATOM 0 H GLN A 11 9.048 -2.375 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 11 7.291 -4.675 -4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.051 -4.927 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.711 -5.632 -2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 11 8.256 -6.363 -5.321 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.982 -6.563 -5.091 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.199 -7.024 -2.786 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.616 -8.697 -2.401 1.00 0.00 H new ATOM 165 N MET A 12 7.036 -2.238 -3.228 1.00 0.00 N ATOM 166 CA MET A 12 6.477 -1.395 -2.132 1.00 0.00 C ATOM 167 C MET A 12 4.989 -1.148 -2.385 1.00 0.00 C ATOM 168 O MET A 12 4.148 -1.450 -1.563 1.00 0.00 O ATOM 169 CB MET A 12 7.210 -0.053 -2.100 1.00 0.00 C ATOM 170 CG MET A 12 7.204 0.504 -0.675 1.00 0.00 C ATOM 171 SD MET A 12 8.055 -0.649 0.431 1.00 0.00 S ATOM 172 CE MET A 12 6.597 -1.196 1.354 1.00 0.00 C ATOM 0 H MET A 12 6.976 -1.831 -4.161 1.00 0.00 H new ATOM 0 HA MET A 12 6.606 -1.908 -1.179 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.236 -0.179 -2.447 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.729 0.652 -2.778 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.696 1.476 -0.652 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.179 0.657 -0.338 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.765 -2.203 1.736 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.418 -0.517 2.187 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.729 -1.198 0.695 1.00 0.00 H new ATOM 182 N ALA A 13 4.663 -0.590 -3.518 1.00 0.00 N ATOM 183 CA ALA A 13 3.232 -0.310 -3.829 1.00 0.00 C ATOM 184 C ALA A 13 2.481 -1.624 -4.053 1.00 0.00 C ATOM 185 O ALA A 13 1.277 -1.637 -4.222 1.00 0.00 O ATOM 186 CB ALA A 13 3.147 0.548 -5.093 1.00 0.00 C ATOM 0 H ALA A 13 5.326 -0.315 -4.243 1.00 0.00 H new ATOM 0 HA ALA A 13 2.779 0.222 -2.992 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.102 0.754 -5.323 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.675 1.488 -4.931 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.603 0.014 -5.927 1.00 0.00 H new ATOM 192 N ARG A 14 3.173 -2.730 -4.054 1.00 0.00 N ATOM 193 CA ARG A 14 2.485 -4.036 -4.267 1.00 0.00 C ATOM 194 C ARG A 14 2.241 -4.711 -2.915 1.00 0.00 C ATOM 195 O ARG A 14 1.765 -5.828 -2.847 1.00 0.00 O ATOM 196 CB ARG A 14 3.358 -4.940 -5.140 1.00 0.00 C ATOM 197 CG ARG A 14 2.474 -5.685 -6.143 1.00 0.00 C ATOM 198 CD ARG A 14 2.544 -7.188 -5.867 1.00 0.00 C ATOM 199 NE ARG A 14 3.515 -7.821 -6.803 1.00 0.00 N ATOM 200 CZ ARG A 14 4.758 -7.425 -6.818 1.00 0.00 C ATOM 201 NH1 ARG A 14 5.569 -7.786 -5.863 1.00 0.00 N ATOM 202 NH2 ARG A 14 5.189 -6.667 -7.789 1.00 0.00 N ATOM 0 H ARG A 14 4.182 -2.787 -3.917 1.00 0.00 H new ATOM 0 HA ARG A 14 1.531 -3.865 -4.765 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.104 -4.345 -5.667 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.900 -5.652 -4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.444 -5.338 -6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.804 -5.476 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.849 -7.365 -4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.559 -7.637 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 14 3.208 -8.563 -7.432 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.232 -8.378 -5.104 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.541 -7.476 -5.875 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.554 -6.384 -8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.161 -6.357 -7.801 1.00 0.00 H new ATOM 216 N LYS A 15 2.559 -4.045 -1.838 1.00 0.00 N ATOM 217 CA LYS A 15 2.340 -4.653 -0.495 1.00 0.00 C ATOM 218 C LYS A 15 1.247 -3.880 0.242 1.00 0.00 C ATOM 219 O LYS A 15 0.529 -4.428 1.053 1.00 0.00 O ATOM 220 CB LYS A 15 3.639 -4.593 0.312 1.00 0.00 C ATOM 221 CG LYS A 15 4.658 -5.564 -0.283 1.00 0.00 C ATOM 222 CD LYS A 15 6.061 -5.188 0.198 1.00 0.00 C ATOM 223 CE LYS A 15 6.446 -6.067 1.390 1.00 0.00 C ATOM 224 NZ LYS A 15 7.390 -5.325 2.271 1.00 0.00 N ATOM 0 H LYS A 15 2.960 -3.107 -1.830 1.00 0.00 H new ATOM 0 HA LYS A 15 2.034 -5.692 -0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.039 -3.579 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.444 -4.848 1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.421 -6.585 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.614 -5.532 -1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.781 -5.318 -0.610 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.089 -4.137 0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.555 -6.349 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.908 -6.990 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.833 -5.987 2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.126 -4.875 1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.871 -4.595 2.799 1.00 0.00 H new ATOM 238 N CYS A 16 1.110 -2.613 -0.035 1.00 0.00 N ATOM 239 CA CYS A 16 0.055 -1.813 0.647 1.00 0.00 C ATOM 240 C CYS A 16 -1.315 -2.308 0.175 1.00 0.00 C ATOM 241 O CYS A 16 -2.173 -2.647 0.966 1.00 0.00 O ATOM 242 CB CYS A 16 0.233 -0.330 0.289 1.00 0.00 C ATOM 243 SG CYS A 16 -1.279 0.596 0.671 1.00 0.00 S ATOM 0 H CYS A 16 1.682 -2.098 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 16 0.131 -1.927 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.073 0.087 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.471 -0.231 -0.770 1.00 0.00 H new ATOM 248 N ASP A 17 -1.519 -2.360 -1.112 1.00 0.00 N ATOM 249 CA ASP A 17 -2.823 -2.841 -1.647 1.00 0.00 C ATOM 250 C ASP A 17 -3.041 -4.288 -1.203 1.00 0.00 C ATOM 251 O ASP A 17 -4.099 -4.655 -0.729 1.00 0.00 O ATOM 252 CB ASP A 17 -2.786 -2.789 -3.174 1.00 0.00 C ATOM 253 CG ASP A 17 -4.211 -2.838 -3.724 1.00 0.00 C ATOM 254 OD1 ASP A 17 -5.091 -3.265 -2.997 1.00 0.00 O ATOM 255 OD2 ASP A 17 -4.398 -2.447 -4.865 1.00 0.00 O ATOM 0 H ASP A 17 -0.836 -2.089 -1.819 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.631 -2.212 -1.274 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.289 -1.877 -3.505 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.207 -3.627 -3.562 1.00 0.00 H new ATOM 260 N ASP A 18 -2.044 -5.115 -1.363 1.00 0.00 N ATOM 261 CA ASP A 18 -2.180 -6.545 -0.963 1.00 0.00 C ATOM 262 C ASP A 18 -2.491 -6.636 0.533 1.00 0.00 C ATOM 263 O ASP A 18 -3.163 -7.542 0.984 1.00 0.00 O ATOM 264 CB ASP A 18 -0.867 -7.280 -1.249 1.00 0.00 C ATOM 265 CG ASP A 18 -0.802 -7.662 -2.729 1.00 0.00 C ATOM 266 OD1 ASP A 18 -1.224 -6.862 -3.547 1.00 0.00 O ATOM 267 OD2 ASP A 18 -0.331 -8.750 -3.019 1.00 0.00 O ATOM 0 H ASP A 18 -1.137 -4.861 -1.755 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.991 -7.001 -1.531 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.020 -6.645 -0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.797 -8.174 -0.629 1.00 0.00 H new ATOM 272 N CYS A 19 -2.001 -5.706 1.304 1.00 0.00 N ATOM 273 CA CYS A 19 -2.260 -5.734 2.772 1.00 0.00 C ATOM 274 C CYS A 19 -3.765 -5.668 3.020 1.00 0.00 C ATOM 275 O CYS A 19 -4.295 -6.332 3.889 1.00 0.00 O ATOM 276 CB CYS A 19 -1.584 -4.527 3.427 1.00 0.00 C ATOM 277 SG CYS A 19 -1.097 -4.948 5.119 1.00 0.00 S ATOM 0 H CYS A 19 -1.430 -4.925 0.980 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.859 -6.654 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.709 -4.230 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.265 -3.676 3.435 1.00 0.00 H new ATOM 282 N CYS A 20 -4.455 -4.863 2.263 1.00 0.00 N ATOM 283 CA CYS A 20 -5.926 -4.735 2.447 1.00 0.00 C ATOM 284 C CYS A 20 -6.593 -6.108 2.308 1.00 0.00 C ATOM 285 O CYS A 20 -7.592 -6.386 2.943 1.00 0.00 O ATOM 286 CB CYS A 20 -6.476 -3.770 1.395 1.00 0.00 C ATOM 287 SG CYS A 20 -6.140 -2.076 1.934 1.00 0.00 S ATOM 0 H CYS A 20 -4.061 -4.285 1.521 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.140 -4.347 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.010 -3.959 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.548 -3.921 1.267 1.00 0.00 H new ATOM 292 N GLY A 21 -6.048 -6.973 1.497 1.00 0.00 N ATOM 293 CA GLY A 21 -6.654 -8.328 1.341 1.00 0.00 C ATOM 294 C GLY A 21 -7.087 -8.555 -0.110 1.00 0.00 C ATOM 295 O GLY A 21 -7.668 -9.571 -0.437 1.00 0.00 O ATOM 0 H GLY A 21 -5.213 -6.802 0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.934 -9.091 1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.514 -8.427 2.004 1.00 0.00 H new ATOM 299 N GLY A 22 -6.810 -7.627 -0.985 1.00 0.00 N ATOM 300 CA GLY A 22 -7.209 -7.811 -2.404 1.00 0.00 C ATOM 301 C GLY A 22 -6.109 -7.294 -3.327 1.00 0.00 C ATOM 302 O GLY A 22 -5.184 -6.632 -2.900 1.00 0.00 O ATOM 0 H GLY A 22 -6.326 -6.753 -0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.397 -8.866 -2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.140 -7.279 -2.601 1.00 0.00 H new ATOM 306 N LYS A 23 -6.202 -7.592 -4.593 1.00 0.00 N ATOM 307 CA LYS A 23 -5.170 -7.122 -5.545 1.00 0.00 C ATOM 308 C LYS A 23 -5.542 -5.729 -6.058 1.00 0.00 C ATOM 309 O LYS A 23 -5.000 -5.253 -7.035 1.00 0.00 O ATOM 310 CB LYS A 23 -5.081 -8.096 -6.725 1.00 0.00 C ATOM 311 CG LYS A 23 -3.928 -7.685 -7.642 1.00 0.00 C ATOM 312 CD LYS A 23 -3.547 -8.861 -8.544 1.00 0.00 C ATOM 313 CE LYS A 23 -4.525 -8.945 -9.718 1.00 0.00 C ATOM 314 NZ LYS A 23 -5.710 -9.759 -9.322 1.00 0.00 N ATOM 0 H LYS A 23 -6.954 -8.144 -5.006 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.205 -7.075 -5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.925 -9.111 -6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.019 -8.097 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.220 -6.828 -8.249 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.069 -7.376 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.529 -8.734 -8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.566 -9.790 -7.975 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.840 -7.945 -10.014 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.035 -9.394 -10.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.850 -10.526 -10.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.552 -10.165 -8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.556 -9.154 -9.302 1.00 0.00 H new ATOM 328 N GLY A 24 -6.467 -5.068 -5.410 1.00 0.00 N ATOM 329 CA GLY A 24 -6.864 -3.710 -5.878 1.00 0.00 C ATOM 330 C GLY A 24 -7.687 -2.988 -4.805 1.00 0.00 C ATOM 331 O GLY A 24 -8.422 -2.066 -5.100 1.00 0.00 O ATOM 0 H GLY A 24 -6.960 -5.408 -4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.974 -3.127 -6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.446 -3.792 -6.796 1.00 0.00 H new ATOM 335 N ARG A 25 -7.577 -3.381 -3.562 1.00 0.00 N ATOM 336 CA ARG A 25 -8.366 -2.684 -2.503 1.00 0.00 C ATOM 337 C ARG A 25 -7.424 -2.015 -1.501 1.00 0.00 C ATOM 338 O ARG A 25 -7.678 -2.006 -0.314 1.00 0.00 O ATOM 339 CB ARG A 25 -9.271 -3.673 -1.759 1.00 0.00 C ATOM 340 CG ARG A 25 -8.752 -5.102 -1.921 1.00 0.00 C ATOM 341 CD ARG A 25 -9.582 -6.037 -1.037 1.00 0.00 C ATOM 342 NE ARG A 25 -10.999 -6.026 -1.497 1.00 0.00 N ATOM 343 CZ ARG A 25 -11.950 -6.414 -0.693 1.00 0.00 C ATOM 344 NH1 ARG A 25 -11.906 -6.095 0.572 1.00 0.00 N ATOM 345 NH2 ARG A 25 -12.947 -7.122 -1.152 1.00 0.00 N ATOM 0 H ARG A 25 -6.983 -4.144 -3.237 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.986 -1.929 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.312 -3.413 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.289 -3.604 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.820 -5.411 -2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.700 -5.154 -1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.181 -7.050 -1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.524 -5.718 0.004 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.226 -5.715 -2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.128 -5.542 0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.650 -6.398 1.201 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.983 -7.372 -2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.690 -7.425 -0.522 1.00 0.00 H new ATOM 359 N GLY A 26 -6.348 -1.446 -1.966 1.00 0.00 N ATOM 360 CA GLY A 26 -5.403 -0.769 -1.033 1.00 0.00 C ATOM 361 C GLY A 26 -4.298 -0.050 -1.813 1.00 0.00 C ATOM 362 O GLY A 26 -3.957 -0.420 -2.917 1.00 0.00 O ATOM 0 H GLY A 26 -6.081 -1.420 -2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.944 -0.053 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.961 -1.502 -0.358 1.00 0.00 H new ATOM 366 N LYS A 27 -3.742 0.985 -1.239 1.00 0.00 N ATOM 367 CA LYS A 27 -2.661 1.743 -1.933 1.00 0.00 C ATOM 368 C LYS A 27 -2.164 2.870 -1.021 1.00 0.00 C ATOM 369 O LYS A 27 -2.928 3.482 -0.302 1.00 0.00 O ATOM 370 CB LYS A 27 -3.206 2.343 -3.229 1.00 0.00 C ATOM 371 CG LYS A 27 -2.123 2.296 -4.308 1.00 0.00 C ATOM 372 CD LYS A 27 -2.627 1.480 -5.499 1.00 0.00 C ATOM 373 CE LYS A 27 -3.597 2.330 -6.323 1.00 0.00 C ATOM 374 NZ LYS A 27 -3.706 1.768 -7.699 1.00 0.00 N ATOM 0 H LYS A 27 -3.992 1.339 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.837 1.068 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.085 1.789 -3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.522 3.372 -3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.868 3.307 -4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.213 1.850 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.788 1.163 -6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.125 0.576 -5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.577 2.346 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.247 3.361 -6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.365 2.346 -8.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.770 1.774 -8.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.059 0.791 -7.648 1.00 0.00 H new ATOM 388 N CYS A 28 -0.887 3.144 -1.044 1.00 0.00 N ATOM 389 CA CYS A 28 -0.338 4.228 -0.178 1.00 0.00 C ATOM 390 C CYS A 28 -1.020 5.562 -0.519 1.00 0.00 C ATOM 391 O CYS A 28 -0.532 6.320 -1.334 1.00 0.00 O ATOM 392 CB CYS A 28 1.169 4.352 -0.416 1.00 0.00 C ATOM 393 SG CYS A 28 2.053 3.278 0.745 1.00 0.00 S ATOM 0 H CYS A 28 -0.200 2.664 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.527 3.985 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.410 4.073 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.485 5.387 -0.284 1.00 0.00 H new ATOM 398 N TYR A 29 -2.138 5.864 0.095 1.00 0.00 N ATOM 399 CA TYR A 29 -2.824 7.152 -0.206 1.00 0.00 C ATOM 400 C TYR A 29 -2.446 8.180 0.860 1.00 0.00 C ATOM 401 O TYR A 29 -1.926 7.839 1.902 1.00 0.00 O ATOM 402 CB TYR A 29 -4.339 6.940 -0.197 1.00 0.00 C ATOM 403 CG TYR A 29 -4.773 6.351 -1.519 1.00 0.00 C ATOM 404 CD1 TYR A 29 -4.382 6.960 -2.717 1.00 0.00 C ATOM 405 CD2 TYR A 29 -5.567 5.197 -1.544 1.00 0.00 C ATOM 406 CE1 TYR A 29 -4.783 6.414 -3.942 1.00 0.00 C ATOM 407 CE2 TYR A 29 -5.968 4.652 -2.771 1.00 0.00 C ATOM 408 CZ TYR A 29 -5.577 5.260 -3.969 1.00 0.00 C ATOM 409 OH TYR A 29 -5.973 4.723 -5.177 1.00 0.00 O ATOM 0 H TYR A 29 -2.601 5.275 0.788 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.517 7.511 -1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.619 6.274 0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.849 7.888 -0.024 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.771 7.851 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.869 4.728 -0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.480 6.883 -4.867 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.579 3.762 -2.792 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.517 3.924 -5.017 1.00 0.00 H new ATOM 419 N GLY A 30 -2.699 9.437 0.614 1.00 0.00 N ATOM 420 CA GLY A 30 -2.344 10.473 1.625 1.00 0.00 C ATOM 421 C GLY A 30 -0.935 10.203 2.153 1.00 0.00 C ATOM 422 O GLY A 30 -0.008 10.025 1.390 1.00 0.00 O ATOM 0 H GLY A 30 -3.134 9.790 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.393 11.466 1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.061 10.457 2.446 1.00 0.00 H new ATOM 426 N PRO A 31 -0.824 10.179 3.452 1.00 0.00 N ATOM 427 CA PRO A 31 0.498 9.921 4.062 1.00 0.00 C ATOM 428 C PRO A 31 0.533 8.526 4.691 1.00 0.00 C ATOM 429 O PRO A 31 1.448 8.186 5.415 1.00 0.00 O ATOM 430 CB PRO A 31 0.644 11.002 5.133 1.00 0.00 C ATOM 431 CG PRO A 31 -0.785 11.459 5.478 1.00 0.00 C ATOM 432 CD PRO A 31 -1.665 11.079 4.276 1.00 0.00 C ATOM 0 HA PRO A 31 1.307 9.952 3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.151 10.611 6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.242 11.836 4.765 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.139 10.973 6.387 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.816 12.534 5.658 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.579 10.579 4.598 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.966 11.962 3.713 1.00 0.00 H new ATOM 440 N GLN A 32 -0.456 7.714 4.425 1.00 0.00 N ATOM 441 CA GLN A 32 -0.467 6.346 5.016 1.00 0.00 C ATOM 442 C GLN A 32 -1.146 5.363 4.056 1.00 0.00 C ATOM 443 O GLN A 32 -1.900 5.744 3.181 1.00 0.00 O ATOM 444 CB GLN A 32 -1.228 6.373 6.343 1.00 0.00 C ATOM 445 CG GLN A 32 -0.534 7.338 7.306 1.00 0.00 C ATOM 446 CD GLN A 32 -0.885 6.964 8.747 1.00 0.00 C ATOM 447 OE1 GLN A 32 -1.994 7.183 9.192 1.00 0.00 O ATOM 448 NE2 GLN A 32 0.022 6.403 9.501 1.00 0.00 N ATOM 0 H GLN A 32 -1.252 7.938 3.828 1.00 0.00 H new ATOM 0 HA GLN A 32 0.560 6.022 5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.259 6.685 6.178 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.263 5.373 6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.546 7.298 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.846 8.362 7.099 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.953 6.219 9.127 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.201 6.149 10.463 1.00 0.00 H new ATOM 457 N CYS A 33 -0.876 4.096 4.218 1.00 0.00 N ATOM 458 CA CYS A 33 -1.487 3.071 3.329 1.00 0.00 C ATOM 459 C CYS A 33 -2.899 2.738 3.823 1.00 0.00 C ATOM 460 O CYS A 33 -3.095 2.330 4.950 1.00 0.00 O ATOM 461 CB CYS A 33 -0.612 1.814 3.367 1.00 0.00 C ATOM 462 SG CYS A 33 -1.506 0.400 2.666 1.00 0.00 S ATOM 0 H CYS A 33 -0.252 3.726 4.935 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.552 3.448 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.307 1.986 2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.322 1.596 4.395 1.00 0.00 H new ATOM 467 N LEU A 34 -3.883 2.906 2.982 1.00 0.00 N ATOM 468 CA LEU A 34 -5.282 2.594 3.394 1.00 0.00 C ATOM 469 C LEU A 34 -5.911 1.651 2.364 1.00 0.00 C ATOM 470 O LEU A 34 -5.243 1.149 1.483 1.00 0.00 O ATOM 471 CB LEU A 34 -6.096 3.887 3.469 1.00 0.00 C ATOM 472 CG LEU A 34 -5.398 4.883 4.397 1.00 0.00 C ATOM 473 CD1 LEU A 34 -6.126 6.228 4.342 1.00 0.00 C ATOM 474 CD2 LEU A 34 -5.423 4.351 5.831 1.00 0.00 C ATOM 0 H LEU A 34 -3.779 3.246 2.026 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.277 2.116 4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.205 4.318 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.100 3.675 3.836 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.365 5.014 4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.629 6.938 5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.109 6.609 3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.159 6.096 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.925 5.061 6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.456 4.219 6.152 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.905 3.393 5.873 1.00 0.00 H new ATOM 486 N CYS A 35 -7.189 1.407 2.466 1.00 0.00 N ATOM 487 CA CYS A 35 -7.849 0.496 1.488 1.00 0.00 C ATOM 488 C CYS A 35 -8.721 1.313 0.533 1.00 0.00 C ATOM 489 O CYS A 35 -8.883 2.508 0.691 1.00 0.00 O ATOM 490 CB CYS A 35 -8.720 -0.516 2.237 1.00 0.00 C ATOM 491 SG CYS A 35 -7.666 -1.640 3.186 1.00 0.00 S ATOM 0 H CYS A 35 -7.803 1.797 3.181 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.087 -0.034 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.407 0.004 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -9.328 -1.081 1.530 1.00 0.00 H new ATOM 496 N ARG A 36 -9.281 0.678 -0.459 1.00 0.00 N ATOM 497 CA ARG A 36 -10.140 1.415 -1.426 1.00 0.00 C ATOM 498 C ARG A 36 -10.561 0.473 -2.555 1.00 0.00 C ATOM 499 O ARG A 36 -10.466 0.877 -3.703 1.00 0.00 O ATOM 500 CB ARG A 36 -9.357 2.592 -2.009 1.00 0.00 C ATOM 501 CG ARG A 36 -10.215 3.856 -1.950 1.00 0.00 C ATOM 502 CD ARG A 36 -11.213 3.850 -3.109 1.00 0.00 C ATOM 503 NE ARG A 36 -11.549 5.252 -3.486 1.00 0.00 N ATOM 504 CZ ARG A 36 -10.603 6.146 -3.588 1.00 0.00 C ATOM 505 NH1 ARG A 36 -9.602 5.948 -4.402 1.00 0.00 N ATOM 506 NH2 ARG A 36 -10.662 7.240 -2.878 1.00 0.00 N ATOM 507 OXT ARG A 36 -10.971 -0.636 -2.254 1.00 0.00 O ATOM 0 H ARG A 36 -9.180 -0.320 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.027 1.787 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.433 2.740 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.075 2.379 -3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.746 3.904 -0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.582 4.741 -2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.789 3.324 -3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.117 3.313 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.519 5.513 -3.664 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.559 5.094 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.863 6.647 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.446 7.395 -2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.924 7.939 -2.957 1.00 0.00 H new