USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 235 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 16 GLN :FLIP amide:sc= 1.01 F(o=0.25,f=1.6) USER MOD Set 1.2: A 20 SER OG : rot 175:sc= 0.571 USER MOD Single : A 6 THR OG1 : rot -149:sc= -1.02 USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.0775 (180deg=-0.566) USER MOD Single : A 10 SER OG : rot -173:sc= -1.85! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0245 USER MOD Single : A 18 LYS NZ :NH3+ -111:sc= -2.72! (180deg=-5.35!) USER MOD Single : A 19 HIS : no HD1:sc= -3.47! C(o=-3.5!,f=-4!) USER MOD Single : A 21 MET CE :methyl 179:sc= 0 (180deg=-0.00313) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 11.648 -3.791 -0.078 1.00 0.00 N ATOM 68 CA ASP A 5 12.936 -3.847 0.656 1.00 0.00 C ATOM 69 C ASP A 5 13.952 -2.854 0.098 1.00 0.00 C ATOM 70 O ASP A 5 13.873 -2.434 -1.037 1.00 0.00 O ATOM 71 CB ASP A 5 13.538 -5.217 0.512 1.00 0.00 C ATOM 72 CG ASP A 5 14.637 -5.421 1.536 1.00 0.00 C ATOM 73 OD1 ASP A 5 14.259 -5.634 2.671 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.777 -5.348 1.114 1.00 0.00 O ATOM 0 HA ASP A 5 12.721 -3.604 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 5 12.766 -5.976 0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.941 -5.340 -0.493 1.00 0.00 H new ATOM 79 N THR A 6 14.868 -2.539 0.959 1.00 0.00 N ATOM 80 CA THR A 6 15.997 -1.603 0.667 1.00 0.00 C ATOM 81 C THR A 6 17.162 -2.549 1.009 1.00 0.00 C ATOM 82 O THR A 6 18.091 -2.792 0.267 1.00 0.00 O ATOM 83 CB THR A 6 15.899 -0.413 1.627 1.00 0.00 C ATOM 84 OG1 THR A 6 14.516 -0.085 1.570 1.00 0.00 O ATOM 85 CG2 THR A 6 16.569 0.841 1.053 1.00 0.00 C ATOM 0 H THR A 6 14.886 -2.911 1.909 1.00 0.00 H new ATOM 0 HA THR A 6 16.056 -1.161 -0.328 1.00 0.00 H new ATOM 0 HB THR A 6 16.336 -0.665 2.593 1.00 0.00 H new ATOM 0 HG1 THR A 6 14.402 0.878 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 6 16.477 1.661 1.765 1.00 0.00 H new ATOM 0 HG22 THR A 6 17.624 0.638 0.868 1.00 0.00 H new ATOM 0 HG23 THR A 6 16.083 1.117 0.117 1.00 0.00 H new ATOM 93 N ILE A 7 17.001 -3.050 2.200 1.00 0.00 N ATOM 94 CA ILE A 7 17.896 -4.014 2.885 1.00 0.00 C ATOM 95 C ILE A 7 16.841 -4.700 3.757 1.00 0.00 C ATOM 96 O ILE A 7 15.938 -4.025 4.222 1.00 0.00 O ATOM 97 CB ILE A 7 18.987 -3.314 3.734 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.425 -2.418 4.809 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.891 -2.499 2.803 1.00 0.00 C ATOM 100 CD1 ILE A 7 18.080 -3.230 6.088 1.00 0.00 C ATOM 0 H ILE A 7 16.199 -2.797 2.777 1.00 0.00 H new ATOM 0 HA ILE A 7 18.481 -4.664 2.234 1.00 0.00 H new ATOM 0 HB ILE A 7 19.550 -4.094 4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.148 -1.639 5.053 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.530 -1.918 4.439 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.663 -2.001 3.390 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.359 -3.164 2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.295 -1.751 2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.677 -2.560 6.847 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.339 -3.992 5.846 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.982 -3.709 6.469 1.00 0.00 H new ATOM 112 N PRO A 8 16.918 -5.984 3.956 1.00 0.00 N ATOM 113 CA PRO A 8 16.002 -6.756 4.802 1.00 0.00 C ATOM 114 C PRO A 8 16.660 -6.964 6.164 1.00 0.00 C ATOM 115 O PRO A 8 17.396 -6.177 6.729 1.00 0.00 O ATOM 116 CB PRO A 8 15.807 -8.061 3.967 1.00 0.00 C ATOM 117 CG PRO A 8 16.845 -7.937 2.819 1.00 0.00 C ATOM 118 CD PRO A 8 17.866 -6.955 3.392 1.00 0.00 C ATOM 0 HA PRO A 8 15.040 -6.296 5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.985 -8.951 4.571 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.791 -8.138 3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.299 -8.898 2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.391 -7.560 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.513 -7.405 4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.515 -6.523 2.630 1.00 0.00 H new ATOM 126 N LYS A 9 16.299 -8.141 6.567 1.00 0.00 N ATOM 127 CA LYS A 9 16.650 -8.857 7.800 1.00 0.00 C ATOM 128 C LYS A 9 18.032 -8.401 8.272 1.00 0.00 C ATOM 129 O LYS A 9 18.336 -8.220 9.435 1.00 0.00 O ATOM 130 CB LYS A 9 16.644 -10.291 7.381 1.00 0.00 C ATOM 131 CG LYS A 9 16.760 -11.280 8.565 1.00 0.00 C ATOM 132 CD LYS A 9 15.545 -11.199 9.519 1.00 0.00 C ATOM 133 CE LYS A 9 15.723 -12.235 10.648 1.00 0.00 C ATOM 134 NZ LYS A 9 15.775 -13.616 10.084 1.00 0.00 N ATOM 0 H LYS A 9 15.679 -8.707 5.988 1.00 0.00 H new ATOM 0 HA LYS A 9 15.971 -8.678 8.634 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.724 -10.498 6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.470 -10.463 6.692 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.849 -12.296 8.180 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.672 -11.069 9.123 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.462 -10.196 9.938 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.623 -11.394 8.971 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.639 -12.026 11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.898 -12.156 11.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.522 -14.303 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.103 -13.694 9.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.736 -13.815 9.741 1.00 0.00 H new ATOM 148 N SER A 10 18.824 -8.225 7.259 1.00 0.00 N ATOM 149 CA SER A 10 20.237 -7.791 7.411 1.00 0.00 C ATOM 150 C SER A 10 20.459 -6.760 8.494 1.00 0.00 C ATOM 151 O SER A 10 21.378 -6.857 9.284 1.00 0.00 O ATOM 152 CB SER A 10 20.684 -7.250 6.055 1.00 0.00 C ATOM 153 OG SER A 10 20.155 -8.214 5.149 1.00 0.00 O ATOM 0 H SER A 10 18.538 -8.370 6.291 1.00 0.00 H new ATOM 0 HA SER A 10 20.828 -8.651 7.727 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.286 -6.253 5.865 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.769 -7.179 5.984 1.00 0.00 H new ATOM 0 HG SER A 10 20.478 -8.024 4.243 1.00 0.00 H new ATOM 159 N ARG A 11 19.598 -5.792 8.482 1.00 0.00 N ATOM 160 CA ARG A 11 19.679 -4.703 9.482 1.00 0.00 C ATOM 161 C ARG A 11 18.219 -4.503 9.868 1.00 0.00 C ATOM 162 O ARG A 11 17.795 -3.417 10.208 1.00 0.00 O ATOM 163 CB ARG A 11 20.262 -3.471 8.801 1.00 0.00 C ATOM 164 CG ARG A 11 21.595 -3.807 8.068 1.00 0.00 C ATOM 165 CD ARG A 11 21.933 -2.687 7.084 1.00 0.00 C ATOM 166 NE ARG A 11 22.045 -1.409 7.852 1.00 0.00 N ATOM 167 CZ ARG A 11 22.638 -0.390 7.317 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.003 0.268 6.399 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.825 -0.097 7.737 1.00 0.00 N ATOM 0 H ARG A 11 18.832 -5.707 7.814 1.00 0.00 H new ATOM 0 HA ARG A 11 20.308 -4.907 10.349 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.542 -3.073 8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.439 -2.692 9.543 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.401 -3.924 8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.502 -4.755 7.538 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.868 -2.904 6.568 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.159 -2.605 6.321 1.00 0.00 H new ATOM 0 HE ARG A 11 21.656 -1.340 8.793 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.066 -0.022 6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.440 1.076 5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.262 -0.662 8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.325 0.699 7.340 1.00 0.00 H new ATOM 183 N CYS A 12 17.491 -5.587 9.796 1.00 0.00 N ATOM 184 CA CYS A 12 16.058 -5.610 10.115 1.00 0.00 C ATOM 185 C CYS A 12 15.693 -6.856 10.921 1.00 0.00 C ATOM 186 O CYS A 12 15.942 -7.969 10.517 1.00 0.00 O ATOM 187 CB CYS A 12 15.262 -5.697 8.902 1.00 0.00 C ATOM 188 SG CYS A 12 15.035 -4.326 7.736 1.00 0.00 S ATOM 0 H CYS A 12 17.864 -6.493 9.514 1.00 0.00 H new ATOM 0 HA CYS A 12 15.856 -4.696 10.673 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.678 -6.522 8.324 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.262 -5.999 9.215 1.00 0.00 H new ATOM 193 N THR A 13 15.095 -6.645 12.036 1.00 0.00 N ATOM 194 CA THR A 13 14.694 -7.790 12.897 1.00 0.00 C ATOM 195 C THR A 13 13.381 -7.394 13.531 1.00 0.00 C ATOM 196 O THR A 13 13.124 -6.215 13.581 1.00 0.00 O ATOM 197 CB THR A 13 15.829 -7.978 13.899 1.00 0.00 C ATOM 198 OG1 THR A 13 15.859 -6.741 14.612 1.00 0.00 O ATOM 199 CG2 THR A 13 17.157 -7.977 13.097 1.00 0.00 C ATOM 0 H THR A 13 14.858 -5.723 12.403 1.00 0.00 H new ATOM 0 HA THR A 13 14.543 -8.737 12.378 1.00 0.00 H new ATOM 0 HB THR A 13 15.709 -8.873 14.509 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.567 -6.770 15.289 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.995 -8.110 13.781 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.146 -8.793 12.374 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.264 -7.028 12.572 1.00 0.00 H new ATOM 207 N ALA A 14 12.580 -8.314 14.003 1.00 0.00 N ATOM 208 CA ALA A 14 11.273 -7.917 14.632 1.00 0.00 C ATOM 209 C ALA A 14 11.430 -6.719 15.570 1.00 0.00 C ATOM 210 O ALA A 14 10.504 -5.969 15.806 1.00 0.00 O ATOM 211 CB ALA A 14 10.711 -9.115 15.413 1.00 0.00 C ATOM 0 H ALA A 14 12.767 -9.316 13.983 1.00 0.00 H new ATOM 0 HA ALA A 14 10.588 -7.623 13.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.763 -8.837 15.873 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.553 -9.951 14.732 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.419 -9.408 16.189 1.00 0.00 H new ATOM 217 N PHE A 15 12.619 -6.572 16.079 1.00 0.00 N ATOM 218 CA PHE A 15 12.900 -5.443 17.001 1.00 0.00 C ATOM 219 C PHE A 15 12.927 -4.200 16.088 1.00 0.00 C ATOM 220 O PHE A 15 12.245 -3.225 16.320 1.00 0.00 O ATOM 221 CB PHE A 15 14.259 -5.735 17.667 1.00 0.00 C ATOM 222 CG PHE A 15 14.501 -4.791 18.849 1.00 0.00 C ATOM 223 CD1 PHE A 15 13.978 -5.102 20.091 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.240 -3.632 18.699 1.00 0.00 C ATOM 225 CE1 PHE A 15 14.189 -4.269 21.168 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.451 -2.798 19.776 1.00 0.00 C ATOM 227 CZ PHE A 15 14.926 -3.114 21.012 1.00 0.00 C ATOM 0 H PHE A 15 13.411 -7.188 15.895 1.00 0.00 H new ATOM 0 HA PHE A 15 12.174 -5.295 17.800 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.286 -6.769 18.011 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.059 -5.621 16.936 1.00 0.00 H new ATOM 0 HD1 PHE A 15 13.399 -6.005 20.218 1.00 0.00 H new ATOM 0 HD2 PHE A 15 15.654 -3.379 17.734 1.00 0.00 H new ATOM 0 HE1 PHE A 15 13.777 -4.521 22.134 1.00 0.00 H new ATOM 0 HE2 PHE A 15 16.029 -1.894 19.652 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.092 -2.459 21.855 1.00 0.00 H new ATOM 237 N GLN A 16 13.703 -4.250 15.039 1.00 0.00 N ATOM 238 CA GLN A 16 13.761 -3.064 14.125 1.00 0.00 C ATOM 239 C GLN A 16 12.388 -2.871 13.430 1.00 0.00 C ATOM 240 O GLN A 16 11.840 -1.792 13.378 1.00 0.00 O ATOM 241 CB GLN A 16 14.833 -3.289 13.039 1.00 0.00 C ATOM 242 CG GLN A 16 16.233 -3.605 13.638 1.00 0.00 C ATOM 243 CD GLN A 16 17.111 -2.348 13.702 1.00 0.00 C ATOM 244 OE1 GLN A 16 16.613 -1.197 14.028 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 18.296 -2.402 13.451 1.00 0.00 N flip ATOM 0 H GLN A 16 14.290 -5.042 14.775 1.00 0.00 H new ATOM 0 HA GLN A 16 14.010 -2.181 14.714 1.00 0.00 H new ATOM 0 HB2 GLN A 16 14.524 -4.111 12.393 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.902 -2.400 12.412 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.117 -4.021 14.639 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.727 -4.365 13.032 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.722 -3.291 13.191 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.867 -1.558 13.500 1.00 0.00 H new ATOM 254 N CYS A 17 11.883 -3.953 12.922 1.00 0.00 N ATOM 255 CA CYS A 17 10.587 -4.010 12.204 1.00 0.00 C ATOM 256 C CYS A 17 9.390 -3.554 13.057 1.00 0.00 C ATOM 257 O CYS A 17 8.454 -2.978 12.547 1.00 0.00 O ATOM 258 CB CYS A 17 10.488 -5.468 11.738 1.00 0.00 C ATOM 259 SG CYS A 17 12.016 -6.096 10.988 1.00 0.00 S ATOM 0 H CYS A 17 12.350 -4.858 12.981 1.00 0.00 H new ATOM 0 HA CYS A 17 10.551 -3.310 11.369 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.226 -6.096 12.590 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.676 -5.556 11.016 1.00 0.00 H new ATOM 264 N LYS A 18 9.431 -3.819 14.331 1.00 0.00 N ATOM 265 CA LYS A 18 8.289 -3.394 15.191 1.00 0.00 C ATOM 266 C LYS A 18 8.621 -2.088 15.918 1.00 0.00 C ATOM 267 O LYS A 18 7.755 -1.271 16.151 1.00 0.00 O ATOM 268 CB LYS A 18 8.036 -4.562 16.145 1.00 0.00 C ATOM 269 CG LYS A 18 6.604 -4.540 16.716 1.00 0.00 C ATOM 270 CD LYS A 18 6.168 -5.956 17.194 1.00 0.00 C ATOM 271 CE LYS A 18 6.053 -6.948 15.982 1.00 0.00 C ATOM 272 NZ LYS A 18 7.387 -7.490 15.560 1.00 0.00 N ATOM 0 H LYS A 18 10.191 -4.303 14.810 1.00 0.00 H new ATOM 0 HA LYS A 18 7.389 -3.178 14.616 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.203 -5.502 15.619 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.754 -4.523 16.964 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.553 -3.840 17.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.911 -4.181 15.955 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.890 -6.339 17.915 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.209 -5.891 17.708 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.397 -7.775 16.253 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.588 -6.436 15.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.640 -7.104 14.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.109 -7.215 16.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.338 -8.527 15.503 1.00 0.00 H new ATOM 286 N HIS A 19 9.866 -1.916 16.280 1.00 0.00 N ATOM 287 CA HIS A 19 10.302 -0.696 16.990 1.00 0.00 C ATOM 288 C HIS A 19 10.888 0.372 16.068 1.00 0.00 C ATOM 289 O HIS A 19 10.511 1.526 16.142 1.00 0.00 O ATOM 290 CB HIS A 19 11.348 -1.088 18.004 1.00 0.00 C ATOM 291 CG HIS A 19 10.908 -2.223 18.833 1.00 0.00 C ATOM 292 ND1 HIS A 19 9.746 -2.724 18.751 1.00 0.00 N ATOM 293 CD2 HIS A 19 11.571 -2.960 19.783 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.678 -3.694 19.570 1.00 0.00 C ATOM 295 NE2 HIS A 19 10.778 -3.899 20.249 1.00 0.00 N ATOM 0 H HIS A 19 10.610 -2.592 16.105 1.00 0.00 H new ATOM 0 HA HIS A 19 9.419 -0.259 17.456 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.272 -1.350 17.490 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.571 -0.235 18.645 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.590 -2.793 20.100 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.790 -4.296 19.695 1.00 0.00 H new ATOM 0 HE2 HIS A 19 10.971 -4.606 20.958 1.00 0.00 H new ATOM 303 N SER A 20 11.792 -0.001 15.196 1.00 0.00 N ATOM 304 CA SER A 20 12.380 1.018 14.308 1.00 0.00 C ATOM 305 C SER A 20 11.374 1.240 13.180 1.00 0.00 C ATOM 306 O SER A 20 11.483 0.721 12.091 1.00 0.00 O ATOM 307 CB SER A 20 13.742 0.444 13.856 1.00 0.00 C ATOM 308 OG SER A 20 14.395 0.061 15.065 1.00 0.00 O ATOM 0 H SER A 20 12.136 -0.953 15.070 1.00 0.00 H new ATOM 0 HA SER A 20 12.567 1.991 14.762 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.611 -0.409 13.190 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.323 1.188 13.311 1.00 0.00 H new ATOM 0 HG SER A 20 15.241 -0.385 14.853 1.00 0.00 H new ATOM 314 N MET A 21 10.376 2.020 13.478 1.00 0.00 N ATOM 315 CA MET A 21 9.333 2.313 12.445 1.00 0.00 C ATOM 316 C MET A 21 9.992 2.646 11.120 1.00 0.00 C ATOM 317 O MET A 21 9.660 2.025 10.142 1.00 0.00 O ATOM 318 CB MET A 21 8.482 3.489 12.936 1.00 0.00 C ATOM 319 CG MET A 21 7.710 3.064 14.193 1.00 0.00 C ATOM 320 SD MET A 21 7.235 4.404 15.306 1.00 0.00 S ATOM 321 CE MET A 21 8.836 4.526 16.142 1.00 0.00 C ATOM 0 H MET A 21 10.233 2.467 14.384 1.00 0.00 H new ATOM 0 HA MET A 21 8.698 1.440 12.294 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.118 4.346 13.158 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.787 3.801 12.156 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.808 2.536 13.883 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.320 2.352 14.749 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.798 5.322 16.886 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.063 3.580 16.634 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.612 4.750 15.410 1.00 0.00 H new ATOM 331 N LYS A 22 10.904 3.580 11.072 1.00 0.00 N ATOM 332 CA LYS A 22 11.543 3.893 9.747 1.00 0.00 C ATOM 333 C LYS A 22 12.177 2.643 9.101 1.00 0.00 C ATOM 334 O LYS A 22 12.326 2.530 7.903 1.00 0.00 O ATOM 335 CB LYS A 22 12.607 5.007 9.983 1.00 0.00 C ATOM 336 CG LYS A 22 13.239 5.431 8.635 1.00 0.00 C ATOM 337 CD LYS A 22 14.185 6.633 8.851 1.00 0.00 C ATOM 338 CE LYS A 22 14.830 6.990 7.502 1.00 0.00 C ATOM 339 NZ LYS A 22 15.791 8.118 7.688 1.00 0.00 N ATOM 0 H LYS A 22 11.232 4.130 11.866 1.00 0.00 H new ATOM 0 HA LYS A 22 10.781 4.238 9.048 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.143 5.868 10.463 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.381 4.644 10.659 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.791 4.596 8.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.456 5.697 7.924 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.631 7.486 9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.952 6.385 9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.348 6.122 7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.061 7.270 6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.226 8.358 6.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.285 8.948 8.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.532 7.835 8.361 1.00 0.00 H new ATOM 353 N TYR A 23 12.540 1.696 9.905 1.00 0.00 N ATOM 354 CA TYR A 23 13.162 0.454 9.366 1.00 0.00 C ATOM 355 C TYR A 23 12.050 -0.345 8.700 1.00 0.00 C ATOM 356 O TYR A 23 12.169 -0.724 7.548 1.00 0.00 O ATOM 357 CB TYR A 23 13.818 -0.307 10.560 1.00 0.00 C ATOM 358 CG TYR A 23 15.269 0.163 10.772 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.533 1.494 11.039 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.329 -0.723 10.708 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.822 1.933 11.238 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.623 -0.284 10.909 1.00 0.00 C ATOM 363 CZ TYR A 23 17.871 1.049 11.176 1.00 0.00 C ATOM 364 OH TYR A 23 19.148 1.523 11.383 1.00 0.00 O ATOM 0 H TYR A 23 12.435 1.723 10.919 1.00 0.00 H new ATOM 0 HA TYR A 23 13.941 0.645 8.628 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.239 -0.138 11.468 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.802 -1.380 10.367 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.716 2.199 11.092 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.143 -1.766 10.499 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.009 2.977 11.444 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.443 -0.984 10.857 1.00 0.00 H new ATOM 0 HH TYR A 23 19.787 0.784 11.310 1.00 0.00 H new ATOM 374 N ARG A 24 10.996 -0.548 9.440 1.00 0.00 N ATOM 375 CA ARG A 24 9.834 -1.326 8.917 1.00 0.00 C ATOM 376 C ARG A 24 9.122 -0.575 7.757 1.00 0.00 C ATOM 377 O ARG A 24 8.654 -1.167 6.801 1.00 0.00 O ATOM 378 CB ARG A 24 8.900 -1.579 10.165 1.00 0.00 C ATOM 379 CG ARG A 24 7.699 -0.583 10.330 1.00 0.00 C ATOM 380 CD ARG A 24 6.361 -1.297 10.034 1.00 0.00 C ATOM 381 NE ARG A 24 5.788 -1.788 11.328 1.00 0.00 N ATOM 382 CZ ARG A 24 4.728 -1.227 11.832 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.736 -0.933 11.042 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.736 -0.997 13.113 1.00 0.00 N ATOM 0 H ARG A 24 10.887 -0.205 10.395 1.00 0.00 H new ATOM 0 HA ARG A 24 10.139 -2.274 8.474 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.502 -2.591 10.098 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.510 -1.536 11.067 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.688 -0.182 11.343 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.824 0.263 9.654 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.666 -0.613 9.547 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.520 -2.130 9.350 1.00 0.00 H new ATOM 0 HE ARG A 24 6.231 -2.566 11.816 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.798 -1.143 10.046 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.897 -0.493 11.419 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.549 -1.255 13.672 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.929 -0.559 13.558 1.00 0.00 H new ATOM 398 N LEU A 25 9.075 0.722 7.905 1.00 0.00 N ATOM 399 CA LEU A 25 8.452 1.665 6.946 1.00 0.00 C ATOM 400 C LEU A 25 9.423 2.213 5.890 1.00 0.00 C ATOM 401 O LEU A 25 8.999 2.950 5.027 1.00 0.00 O ATOM 402 CB LEU A 25 7.859 2.815 7.782 1.00 0.00 C ATOM 403 CG LEU A 25 6.437 2.492 8.336 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.278 3.079 9.759 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.384 3.215 7.452 1.00 0.00 C ATOM 0 H LEU A 25 9.477 1.191 8.717 1.00 0.00 H new ATOM 0 HA LEU A 25 7.692 1.133 6.374 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.527 3.034 8.615 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.809 3.715 7.169 1.00 0.00 H new ATOM 0 HG LEU A 25 6.302 1.410 8.341 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.282 2.849 10.138 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.028 2.642 10.419 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.412 4.160 9.724 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.384 2.999 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.559 4.290 7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.470 2.864 6.424 1.00 0.00 H new ATOM 417 N SER A 26 10.689 1.891 5.956 1.00 0.00 N ATOM 418 CA SER A 26 11.622 2.429 4.914 1.00 0.00 C ATOM 419 C SER A 26 12.511 1.315 4.395 1.00 0.00 C ATOM 420 O SER A 26 12.601 1.147 3.198 1.00 0.00 O ATOM 421 CB SER A 26 12.513 3.551 5.510 1.00 0.00 C ATOM 422 OG SER A 26 12.921 4.398 4.441 1.00 0.00 O ATOM 0 H SER A 26 11.112 1.294 6.666 1.00 0.00 H new ATOM 0 HA SER A 26 11.027 2.839 4.098 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.961 4.120 6.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.381 3.123 6.011 1.00 0.00 H new ATOM 0 HG SER A 26 13.485 5.118 4.792 1.00 0.00 H new ATOM 428 N PHE A 27 13.140 0.567 5.262 1.00 0.00 N ATOM 429 CA PHE A 27 14.026 -0.528 4.738 1.00 0.00 C ATOM 430 C PHE A 27 13.379 -1.878 4.433 1.00 0.00 C ATOM 431 O PHE A 27 13.505 -2.378 3.327 1.00 0.00 O ATOM 432 CB PHE A 27 15.170 -0.801 5.729 1.00 0.00 C ATOM 433 CG PHE A 27 16.052 0.439 5.984 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.130 1.502 5.091 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.795 0.497 7.149 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.933 2.587 5.366 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.596 1.582 7.423 1.00 0.00 C ATOM 438 CZ PHE A 27 17.666 2.628 6.531 1.00 0.00 C ATOM 0 H PHE A 27 13.087 0.656 6.277 1.00 0.00 H new ATOM 0 HA PHE A 27 14.352 -0.126 3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.751 -1.143 6.675 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.791 -1.610 5.345 1.00 0.00 H new ATOM 0 HD1 PHE A 27 15.557 1.477 4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.746 -0.320 7.853 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.988 3.408 4.666 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.170 1.613 8.338 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.295 3.480 6.745 1.00 0.00 H new ATOM 448 N CYS A 28 12.719 -2.369 5.448 1.00 0.00 N ATOM 449 CA CYS A 28 11.989 -3.670 5.488 1.00 0.00 C ATOM 450 C CYS A 28 10.511 -3.583 5.040 1.00 0.00 C ATOM 451 O CYS A 28 9.702 -4.422 5.413 1.00 0.00 O ATOM 452 CB CYS A 28 12.028 -4.149 6.942 1.00 0.00 C ATOM 453 SG CYS A 28 13.245 -3.472 8.106 1.00 0.00 S ATOM 0 H CYS A 28 12.655 -1.866 6.333 1.00 0.00 H new ATOM 0 HA CYS A 28 12.476 -4.350 4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.041 -3.966 7.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.171 -5.229 6.920 1.00 0.00 H new ATOM 458 N ARG A 29 10.207 -2.598 4.251 1.00 0.00 N ATOM 459 CA ARG A 29 8.804 -2.415 3.767 1.00 0.00 C ATOM 460 C ARG A 29 8.319 -3.598 2.921 1.00 0.00 C ATOM 461 O ARG A 29 7.188 -3.667 2.498 1.00 0.00 O ATOM 462 CB ARG A 29 8.720 -1.140 2.941 1.00 0.00 C ATOM 463 CG ARG A 29 9.847 -0.126 3.172 1.00 0.00 C ATOM 464 CD ARG A 29 9.612 1.021 2.197 1.00 0.00 C ATOM 465 NE ARG A 29 8.264 1.588 2.473 1.00 0.00 N ATOM 466 CZ ARG A 29 7.958 2.759 2.023 1.00 0.00 C ATOM 467 NH1 ARG A 29 8.541 3.787 2.550 1.00 0.00 N ATOM 468 NH2 ARG A 29 7.083 2.814 1.072 1.00 0.00 N ATOM 0 H ARG A 29 10.872 -1.902 3.914 1.00 0.00 H new ATOM 0 HA ARG A 29 8.160 -2.351 4.644 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.711 -1.412 1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.768 -0.653 3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.839 0.233 4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.821 -0.585 3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.379 1.786 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.673 0.666 1.168 1.00 0.00 H new ATOM 0 HE ARG A 29 7.585 1.054 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.221 3.659 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.320 4.725 2.216 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.668 1.955 0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.808 3.716 0.683 1.00 0.00 H new ATOM 482 N LYS A 30 9.197 -4.516 2.678 1.00 0.00 N ATOM 483 CA LYS A 30 8.838 -5.717 1.878 1.00 0.00 C ATOM 484 C LYS A 30 8.029 -6.715 2.707 1.00 0.00 C ATOM 485 O LYS A 30 7.192 -7.400 2.153 1.00 0.00 O ATOM 486 CB LYS A 30 10.119 -6.406 1.385 1.00 0.00 C ATOM 487 CG LYS A 30 11.117 -6.551 2.572 1.00 0.00 C ATOM 488 CD LYS A 30 11.673 -7.991 2.659 1.00 0.00 C ATOM 489 CE LYS A 30 12.553 -8.361 1.456 1.00 0.00 C ATOM 490 NZ LYS A 30 12.846 -9.820 1.508 1.00 0.00 N ATOM 0 H LYS A 30 10.164 -4.490 3.002 1.00 0.00 H new ATOM 0 HA LYS A 30 8.231 -5.390 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.882 -7.387 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.573 -5.824 0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.940 -5.847 2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.616 -6.294 3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.254 -8.097 3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.842 -8.693 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.044 -8.111 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.480 -7.789 1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.442 -10.083 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.346 -10.042 2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.955 -10.355 1.471 1.00 0.00 H new ATOM 504 N THR A 31 8.279 -6.791 3.994 1.00 0.00 N ATOM 505 CA THR A 31 7.505 -7.771 4.818 1.00 0.00 C ATOM 506 C THR A 31 7.782 -7.644 6.303 1.00 0.00 C ATOM 507 O THR A 31 6.879 -7.717 7.111 1.00 0.00 O ATOM 508 CB THR A 31 7.865 -9.208 4.291 1.00 0.00 C ATOM 509 OG1 THR A 31 6.949 -10.115 4.888 1.00 0.00 O ATOM 510 CG2 THR A 31 9.229 -9.721 4.807 1.00 0.00 C ATOM 0 H THR A 31 8.967 -6.232 4.498 1.00 0.00 H new ATOM 0 HA THR A 31 6.439 -7.570 4.711 1.00 0.00 H new ATOM 0 HB THR A 31 7.856 -9.152 3.202 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.142 -11.025 4.580 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.418 -10.717 4.407 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.019 -9.044 4.482 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.213 -9.764 5.896 1.00 0.00 H new ATOM 518 N CYS A 32 9.028 -7.452 6.641 1.00 0.00 N ATOM 519 CA CYS A 32 9.342 -7.325 8.100 1.00 0.00 C ATOM 520 C CYS A 32 8.551 -6.185 8.659 1.00 0.00 C ATOM 521 O CYS A 32 8.015 -6.210 9.752 1.00 0.00 O ATOM 522 CB CYS A 32 10.783 -6.953 8.362 1.00 0.00 C ATOM 523 SG CYS A 32 11.551 -7.685 9.826 1.00 0.00 S ATOM 0 H CYS A 32 9.819 -7.379 6.001 1.00 0.00 H new ATOM 0 HA CYS A 32 9.116 -8.293 8.548 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.372 -7.236 7.490 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.845 -5.868 8.450 1.00 0.00 H new ATOM 528 N GLY A 33 8.538 -5.217 7.793 1.00 0.00 N ATOM 529 CA GLY A 33 7.845 -3.981 8.136 1.00 0.00 C ATOM 530 C GLY A 33 6.592 -3.684 7.356 1.00 0.00 C ATOM 531 O GLY A 33 5.515 -3.611 7.904 1.00 0.00 O ATOM 0 H GLY A 33 8.977 -5.240 6.873 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.590 -4.014 9.195 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.538 -3.151 8.001 1.00 0.00 H new