USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 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 : amide:sc= -4.9! C(o=-4.9!,f=-7.4!) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 9 LYS NZ :NH3+ 180:sc= -3.34! (180deg=-3.34!) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -150:sc= -0.232 (180deg=-1.52!) USER MOD Single : A 6 THR OG1 : rot -25:sc= 1.12 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -120:sc= 0.516 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00846) USER MOD Single : A 19 HIS : no HE2:sc= -6.34! C(o=-6.3!,f=-14!) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= -0.0296 (180deg=-0.24) USER MOD Single : A 23 TYR OH : rot 180:sc= -1.43 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 173:sc= -1.42! USER MOD Single : A 34 THR OG1 : rot 142:sc= 0.977 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.956 -2.240 -1.080 1.00 0.00 N ATOM 112 CA ASP A 5 -5.339 -3.331 -1.826 1.00 0.00 C ATOM 113 C ASP A 5 -6.087 -3.594 -3.129 1.00 0.00 C ATOM 114 O ASP A 5 -7.139 -3.011 -3.386 1.00 0.00 O ATOM 115 CB ASP A 5 -5.353 -4.608 -0.985 1.00 0.00 C ATOM 116 CG ASP A 5 -6.749 -5.220 -0.997 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.047 -5.947 -1.930 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.501 -4.951 -0.075 1.00 0.00 O ATOM 0 HA ASP A 5 -4.313 -3.042 -2.056 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.630 -5.322 -1.379 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.053 -4.383 0.039 1.00 0.00 H new ATOM 123 N THR A 6 -5.535 -4.494 -3.934 1.00 0.00 N ATOM 124 CA THR A 6 -6.150 -4.855 -5.204 1.00 0.00 C ATOM 125 C THR A 6 -5.981 -6.351 -5.453 1.00 0.00 C ATOM 126 O THR A 6 -6.244 -6.845 -6.549 1.00 0.00 O ATOM 127 CB THR A 6 -5.510 -4.065 -6.347 1.00 0.00 C ATOM 128 OG1 THR A 6 -6.077 -4.480 -7.582 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.002 -4.320 -6.363 1.00 0.00 C ATOM 0 H THR A 6 -4.665 -4.986 -3.730 1.00 0.00 H new ATOM 0 HA THR A 6 -7.212 -4.614 -5.161 1.00 0.00 H new ATOM 0 HB THR A 6 -5.694 -3.000 -6.202 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.417 -5.395 -7.495 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.546 -3.757 -7.178 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.569 -4.001 -5.415 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.814 -5.384 -6.508 1.00 0.00 H new ATOM 137 N ILE A 7 -5.536 -7.064 -4.421 1.00 0.00 N ATOM 138 CA ILE A 7 -5.328 -8.504 -4.527 1.00 0.00 C ATOM 139 C ILE A 7 -5.768 -9.204 -3.240 1.00 0.00 C ATOM 140 O ILE A 7 -5.867 -8.577 -2.186 1.00 0.00 O ATOM 141 CB ILE A 7 -3.847 -8.790 -4.820 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.186 -9.490 -3.626 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.120 -7.472 -5.087 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.698 -9.702 -3.914 1.00 0.00 C ATOM 0 H ILE A 7 -5.314 -6.670 -3.507 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.932 -8.893 -5.346 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.784 -9.440 -5.693 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.310 -8.889 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.671 -10.448 -3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.069 -7.672 -5.295 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.572 -6.975 -5.945 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.200 -6.828 -4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.230 -10.199 -3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.584 -10.320 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.218 -8.737 -4.079 1.00 0.00 H new ATOM 156 N PRO A 8 -6.031 -10.482 -3.313 1.00 0.00 N ATOM 157 CA PRO A 8 -6.469 -11.285 -2.133 1.00 0.00 C ATOM 158 C PRO A 8 -5.447 -11.248 -0.999 1.00 0.00 C ATOM 159 O PRO A 8 -4.444 -11.961 -1.028 1.00 0.00 O ATOM 160 CB PRO A 8 -6.632 -12.710 -2.678 1.00 0.00 C ATOM 161 CG PRO A 8 -5.936 -12.732 -4.001 1.00 0.00 C ATOM 162 CD PRO A 8 -5.939 -11.301 -4.527 1.00 0.00 C ATOM 0 HA PRO A 8 -7.389 -10.891 -1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.196 -13.440 -1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.686 -12.967 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.916 -13.102 -3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.447 -13.400 -4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.033 -11.080 -5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.782 -11.122 -5.195 1.00 0.00 H new ATOM 170 N LYS A 9 -5.713 -10.412 -0.001 1.00 0.00 N ATOM 171 CA LYS A 9 -4.816 -10.284 1.144 1.00 0.00 C ATOM 172 C LYS A 9 -4.376 -11.654 1.648 1.00 0.00 C ATOM 173 O LYS A 9 -3.487 -11.758 2.494 1.00 0.00 O ATOM 174 CB LYS A 9 -5.521 -9.529 2.274 1.00 0.00 C ATOM 175 CG LYS A 9 -7.005 -9.908 2.299 1.00 0.00 C ATOM 176 CD LYS A 9 -7.837 -8.740 1.762 1.00 0.00 C ATOM 177 CE LYS A 9 -8.116 -7.741 2.890 1.00 0.00 C ATOM 178 NZ LYS A 9 -7.205 -8.009 4.038 1.00 0.00 N ATOM 0 H LYS A 9 -6.539 -9.815 0.039 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.933 -9.730 0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.058 -9.771 3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.412 -8.454 2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.175 -10.798 1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.313 -10.151 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.305 -8.246 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.776 -9.109 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.972 -6.722 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.154 -7.822 3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.398 -7.329 4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.363 -8.976 4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.217 -7.910 3.728 1.00 0.00 H new ATOM 192 N SER A 10 -5.004 -12.703 1.129 1.00 0.00 N ATOM 193 CA SER A 10 -4.670 -14.061 1.539 1.00 0.00 C ATOM 194 C SER A 10 -3.329 -14.491 0.952 1.00 0.00 C ATOM 195 O SER A 10 -2.878 -15.616 1.171 1.00 0.00 O ATOM 196 CB SER A 10 -5.764 -15.026 1.082 1.00 0.00 C ATOM 197 OG SER A 10 -6.047 -15.945 2.128 1.00 0.00 O ATOM 0 H SER A 10 -5.742 -12.640 0.428 1.00 0.00 H new ATOM 0 HA SER A 10 -4.596 -14.082 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.664 -14.473 0.815 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.442 -15.562 0.189 1.00 0.00 H new ATOM 0 HG SER A 10 -6.749 -16.564 1.838 1.00 0.00 H new ATOM 203 N ARG A 11 -2.695 -13.593 0.204 1.00 0.00 N ATOM 204 CA ARG A 11 -1.408 -13.898 -0.407 1.00 0.00 C ATOM 205 C ARG A 11 -0.283 -13.123 0.275 1.00 0.00 C ATOM 206 O ARG A 11 0.883 -13.258 -0.092 1.00 0.00 O ATOM 207 CB ARG A 11 -1.444 -13.552 -1.900 1.00 0.00 C ATOM 208 CG ARG A 11 -1.268 -14.826 -2.735 1.00 0.00 C ATOM 209 CD ARG A 11 -1.881 -14.616 -4.119 1.00 0.00 C ATOM 210 NE ARG A 11 -3.214 -15.205 -4.171 1.00 0.00 N ATOM 211 CZ ARG A 11 -3.901 -15.256 -5.308 1.00 0.00 C ATOM 212 NH1 ARG A 11 -3.387 -14.769 -6.404 1.00 0.00 N ATOM 213 NH2 ARG A 11 -5.089 -15.794 -5.329 1.00 0.00 N ATOM 0 H ARG A 11 -3.048 -12.656 0.008 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.216 -14.964 -0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.391 -13.072 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.654 -12.840 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.210 -15.070 -2.827 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.747 -15.669 -2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.937 -13.551 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.245 -15.069 -4.880 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.627 -15.585 -3.319 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.458 -14.349 -6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.915 -14.808 -7.276 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.491 -16.176 -4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.616 -15.833 -6.202 1.00 0.00 H new ATOM 227 N CYS A 12 -0.638 -12.318 1.271 1.00 0.00 N ATOM 228 CA CYS A 12 0.360 -11.538 1.997 1.00 0.00 C ATOM 229 C CYS A 12 1.147 -12.440 2.943 1.00 0.00 C ATOM 230 O CYS A 12 0.839 -12.530 4.132 1.00 0.00 O ATOM 231 CB CYS A 12 -0.324 -10.426 2.797 1.00 0.00 C ATOM 232 SG CYS A 12 0.527 -8.854 2.504 1.00 0.00 S ATOM 0 H CYS A 12 -1.598 -12.189 1.592 1.00 0.00 H new ATOM 0 HA CYS A 12 1.046 -11.092 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.371 -10.345 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.309 -10.667 3.860 1.00 0.00 H new ATOM 237 N THR A 13 2.161 -13.109 2.405 1.00 0.00 N ATOM 238 CA THR A 13 2.984 -14.005 3.210 1.00 0.00 C ATOM 239 C THR A 13 4.087 -13.229 3.916 1.00 0.00 C ATOM 240 O THR A 13 4.502 -12.165 3.457 1.00 0.00 O ATOM 241 CB THR A 13 3.615 -15.082 2.322 1.00 0.00 C ATOM 242 OG1 THR A 13 4.684 -14.511 1.579 1.00 0.00 O ATOM 243 CG2 THR A 13 2.568 -15.646 1.362 1.00 0.00 C ATOM 0 H THR A 13 2.432 -13.049 1.423 1.00 0.00 H new ATOM 0 HA THR A 13 2.344 -14.476 3.956 1.00 0.00 H new ATOM 0 HB THR A 13 3.994 -15.889 2.949 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.502 -14.603 0.620 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.025 -16.411 0.734 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.750 -16.086 1.933 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.181 -14.844 0.733 1.00 0.00 H new ATOM 251 N ALA A 14 4.569 -13.771 5.028 1.00 0.00 N ATOM 252 CA ALA A 14 5.634 -13.121 5.776 1.00 0.00 C ATOM 253 C ALA A 14 6.894 -13.044 4.923 1.00 0.00 C ATOM 254 O ALA A 14 7.951 -12.616 5.388 1.00 0.00 O ATOM 255 CB ALA A 14 5.928 -13.906 7.056 1.00 0.00 C ATOM 0 H ALA A 14 4.242 -14.651 5.427 1.00 0.00 H new ATOM 0 HA ALA A 14 5.316 -12.112 6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.727 -13.413 7.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.030 -13.946 7.672 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.237 -14.919 6.799 1.00 0.00 H new ATOM 261 N PHE A 15 6.771 -13.468 3.668 1.00 0.00 N ATOM 262 CA PHE A 15 7.900 -13.456 2.747 1.00 0.00 C ATOM 263 C PHE A 15 7.664 -12.452 1.618 1.00 0.00 C ATOM 264 O PHE A 15 8.612 -11.887 1.073 1.00 0.00 O ATOM 265 CB PHE A 15 8.112 -14.866 2.175 1.00 0.00 C ATOM 266 CG PHE A 15 8.487 -14.792 0.712 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.832 -14.697 0.339 1.00 0.00 C ATOM 268 CD2 PHE A 15 7.488 -14.815 -0.270 1.00 0.00 C ATOM 269 CE1 PHE A 15 10.181 -14.624 -1.014 1.00 0.00 C ATOM 270 CE2 PHE A 15 7.837 -14.744 -1.624 1.00 0.00 C ATOM 271 CZ PHE A 15 9.184 -14.649 -1.996 1.00 0.00 C ATOM 0 H PHE A 15 5.903 -13.823 3.268 1.00 0.00 H new ATOM 0 HA PHE A 15 8.795 -13.151 3.289 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.897 -15.377 2.732 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.202 -15.454 2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 10.602 -14.680 1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.449 -14.887 0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 15 11.220 -14.548 -1.301 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.068 -14.762 -2.382 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.453 -14.595 -3.040 1.00 0.00 H new ATOM 281 N GLN A 16 6.399 -12.235 1.271 1.00 0.00 N ATOM 282 CA GLN A 16 6.063 -11.299 0.205 1.00 0.00 C ATOM 283 C GLN A 16 6.216 -9.859 0.691 1.00 0.00 C ATOM 284 O GLN A 16 6.677 -8.989 -0.047 1.00 0.00 O ATOM 285 CB GLN A 16 4.627 -11.536 -0.262 1.00 0.00 C ATOM 286 CG GLN A 16 4.631 -12.486 -1.462 1.00 0.00 C ATOM 287 CD GLN A 16 5.332 -11.825 -2.643 1.00 0.00 C ATOM 288 OE1 GLN A 16 5.337 -10.599 -2.757 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.928 -12.566 -3.536 1.00 0.00 N ATOM 0 H GLN A 16 5.597 -12.690 1.708 1.00 0.00 H new ATOM 0 HA GLN A 16 6.746 -11.462 -0.629 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.035 -11.960 0.549 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.161 -10.589 -0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.138 -13.415 -1.200 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.608 -12.747 -1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.924 -13.582 -3.441 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.398 -12.130 -4.329 1.00 0.00 H new ATOM 298 N CYS A 17 5.828 -9.626 1.938 1.00 0.00 N ATOM 299 CA CYS A 17 5.922 -8.298 2.535 1.00 0.00 C ATOM 300 C CYS A 17 7.340 -8.031 3.033 1.00 0.00 C ATOM 301 O CYS A 17 7.552 -7.171 3.887 1.00 0.00 O ATOM 302 CB CYS A 17 4.952 -8.205 3.710 1.00 0.00 C ATOM 303 SG CYS A 17 4.832 -6.486 4.255 1.00 0.00 S ATOM 0 H CYS A 17 5.444 -10.340 2.557 1.00 0.00 H new ATOM 0 HA CYS A 17 5.670 -7.555 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.970 -8.574 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.296 -8.835 4.530 1.00 0.00 H new ATOM 308 N LYS A 18 8.305 -8.777 2.499 1.00 0.00 N ATOM 309 CA LYS A 18 9.697 -8.608 2.910 1.00 0.00 C ATOM 310 C LYS A 18 10.633 -8.671 1.708 1.00 0.00 C ATOM 311 O LYS A 18 11.635 -7.959 1.654 1.00 0.00 O ATOM 312 CB LYS A 18 10.081 -9.699 3.911 1.00 0.00 C ATOM 313 CG LYS A 18 11.325 -9.263 4.686 1.00 0.00 C ATOM 314 CD LYS A 18 11.917 -10.464 5.427 1.00 0.00 C ATOM 315 CE LYS A 18 11.745 -10.268 6.934 1.00 0.00 C ATOM 316 NZ LYS A 18 10.306 -10.419 7.293 1.00 0.00 N ATOM 0 H LYS A 18 8.152 -9.495 1.791 1.00 0.00 H new ATOM 0 HA LYS A 18 9.796 -7.628 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.256 -9.883 4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.275 -10.636 3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.064 -8.845 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.067 -8.477 5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.421 -11.381 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.974 -10.572 5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.345 -10.998 7.477 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.102 -9.281 7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.195 -10.336 8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.751 -9.675 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.967 -11.352 6.982 1.00 0.00 H new ATOM 330 N HIS A 19 10.299 -9.525 0.747 1.00 0.00 N ATOM 331 CA HIS A 19 11.120 -9.671 -0.449 1.00 0.00 C ATOM 332 C HIS A 19 10.554 -8.827 -1.585 1.00 0.00 C ATOM 333 O HIS A 19 11.292 -8.352 -2.448 1.00 0.00 O ATOM 334 CB HIS A 19 11.176 -11.142 -0.865 1.00 0.00 C ATOM 335 CG HIS A 19 11.609 -11.971 0.313 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.899 -11.992 1.506 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.680 -12.809 0.501 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.548 -12.814 2.350 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.640 -13.339 1.788 1.00 0.00 N ATOM 0 H HIS A 19 9.472 -10.122 0.772 1.00 0.00 H new ATOM 0 HA HIS A 19 12.130 -9.325 -0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.198 -11.471 -1.217 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.873 -11.272 -1.693 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.041 -11.478 1.706 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.438 -13.024 -0.237 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.225 -13.024 3.359 1.00 0.00 H new ATOM 348 N SER A 20 9.239 -8.633 -1.567 1.00 0.00 N ATOM 349 CA SER A 20 8.579 -7.829 -2.589 1.00 0.00 C ATOM 350 C SER A 20 8.052 -6.540 -1.970 1.00 0.00 C ATOM 351 O SER A 20 7.481 -6.558 -0.879 1.00 0.00 O ATOM 352 CB SER A 20 7.426 -8.616 -3.209 1.00 0.00 C ATOM 353 OG SER A 20 7.795 -9.035 -4.515 1.00 0.00 O ATOM 0 H SER A 20 8.613 -9.019 -0.860 1.00 0.00 H new ATOM 0 HA SER A 20 9.300 -7.583 -3.369 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.187 -9.481 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.530 -7.997 -3.252 1.00 0.00 H new ATOM 0 HG SER A 20 7.059 -9.542 -4.916 1.00 0.00 H new ATOM 378 N LYS A 22 5.945 -4.436 -3.695 1.00 0.00 N ATOM 379 CA LYS A 22 4.593 -4.195 -4.187 1.00 0.00 C ATOM 380 C LYS A 22 3.565 -4.771 -3.218 1.00 0.00 C ATOM 381 O LYS A 22 2.442 -5.094 -3.602 1.00 0.00 O ATOM 382 CB LYS A 22 4.408 -4.787 -5.596 1.00 0.00 C ATOM 383 CG LYS A 22 4.219 -6.311 -5.546 1.00 0.00 C ATOM 384 CD LYS A 22 5.515 -6.998 -5.961 1.00 0.00 C ATOM 385 CE LYS A 22 5.735 -6.810 -7.464 1.00 0.00 C ATOM 386 NZ LYS A 22 6.985 -6.030 -7.688 1.00 0.00 N ATOM 0 HA LYS A 22 4.439 -3.118 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.543 -4.328 -6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.276 -4.547 -6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.937 -6.620 -4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.408 -6.610 -6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.354 -6.580 -5.405 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.469 -8.060 -5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.805 -7.780 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.885 -6.290 -7.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.904 -5.491 -8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.131 -5.373 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.794 -6.681 -7.752 1.00 0.00 H new ATOM 400 N TYR A 23 3.964 -4.891 -1.958 1.00 0.00 N ATOM 401 CA TYR A 23 3.083 -5.418 -0.927 1.00 0.00 C ATOM 402 C TYR A 23 2.927 -4.386 0.182 1.00 0.00 C ATOM 403 O TYR A 23 1.828 -4.152 0.685 1.00 0.00 O ATOM 404 CB TYR A 23 3.677 -6.704 -0.349 1.00 0.00 C ATOM 405 CG TYR A 23 2.918 -7.898 -0.876 1.00 0.00 C ATOM 406 CD1 TYR A 23 1.665 -8.220 -0.342 1.00 0.00 C ATOM 407 CD2 TYR A 23 3.467 -8.687 -1.894 1.00 0.00 C ATOM 408 CE1 TYR A 23 0.963 -9.331 -0.823 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.765 -9.797 -2.377 1.00 0.00 C ATOM 410 CZ TYR A 23 1.513 -10.120 -1.841 1.00 0.00 C ATOM 411 OH TYR A 23 0.821 -11.215 -2.318 1.00 0.00 O ATOM 0 H TYR A 23 4.893 -4.630 -1.627 1.00 0.00 H new ATOM 0 HA TYR A 23 2.108 -5.636 -1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.730 -6.783 -0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.628 -6.681 0.740 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.240 -7.611 0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.434 -8.439 -2.307 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.003 -9.580 -0.409 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.189 -10.404 -3.163 1.00 0.00 H new ATOM 0 HH TYR A 23 1.344 -11.651 -3.023 1.00 0.00 H new ATOM 421 N ARG A 24 4.046 -3.772 0.553 1.00 0.00 N ATOM 422 CA ARG A 24 4.048 -2.758 1.601 1.00 0.00 C ATOM 423 C ARG A 24 3.359 -1.479 1.126 1.00 0.00 C ATOM 424 O ARG A 24 3.104 -0.574 1.921 1.00 0.00 O ATOM 425 CB ARG A 24 5.490 -2.439 2.004 1.00 0.00 C ATOM 426 CG ARG A 24 6.077 -3.618 2.781 1.00 0.00 C ATOM 427 CD ARG A 24 7.483 -3.257 3.267 1.00 0.00 C ATOM 428 NE ARG A 24 8.313 -2.838 2.141 1.00 0.00 N ATOM 429 CZ ARG A 24 9.496 -3.402 1.893 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.961 -4.342 2.672 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.197 -3.008 0.864 1.00 0.00 N ATOM 0 H ARG A 24 4.962 -3.959 0.144 1.00 0.00 H new ATOM 0 HA ARG A 24 3.500 -3.149 2.458 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.091 -2.240 1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.516 -1.537 2.616 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.438 -3.862 3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.116 -4.503 2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.426 -2.456 4.004 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.936 -4.116 3.763 1.00 0.00 H new ATOM 0 HE ARG A 24 7.979 -2.094 1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.418 -4.651 3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.867 -4.767 2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.839 -2.272 0.255 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.102 -3.436 0.670 1.00 0.00 H new ATOM 445 N LEU A 25 3.062 -1.404 -0.170 1.00 0.00 N ATOM 446 CA LEU A 25 2.406 -0.220 -0.718 1.00 0.00 C ATOM 447 C LEU A 25 1.760 -0.521 -2.069 1.00 0.00 C ATOM 448 O LEU A 25 1.881 0.259 -3.013 1.00 0.00 O ATOM 449 CB LEU A 25 3.420 0.913 -0.877 1.00 0.00 C ATOM 450 CG LEU A 25 4.625 0.414 -1.677 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.913 1.381 -2.828 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.848 0.335 -0.760 1.00 0.00 C ATOM 0 H LEU A 25 3.262 -2.137 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 25 1.624 0.083 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.958 1.759 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.742 1.267 0.102 1.00 0.00 H new ATOM 0 HG LEU A 25 4.407 -0.575 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.772 1.024 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.043 1.438 -3.482 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.130 2.371 -2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.707 -0.020 -1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.064 1.324 -0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.645 -0.355 0.059 1.00 0.00 H new ATOM 464 N SER A 26 1.063 -1.648 -2.145 1.00 0.00 N ATOM 465 CA SER A 26 0.383 -2.044 -3.375 1.00 0.00 C ATOM 466 C SER A 26 -0.764 -2.990 -3.044 1.00 0.00 C ATOM 467 O SER A 26 -1.924 -2.709 -3.345 1.00 0.00 O ATOM 468 CB SER A 26 1.359 -2.734 -4.331 1.00 0.00 C ATOM 469 OG SER A 26 1.469 -1.970 -5.526 1.00 0.00 O ATOM 0 H SER A 26 0.953 -2.304 -1.372 1.00 0.00 H new ATOM 0 HA SER A 26 -0.008 -1.150 -3.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.337 -2.835 -3.860 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.010 -3.741 -4.561 1.00 0.00 H new ATOM 0 HG SER A 26 2.095 -2.409 -6.139 1.00 0.00 H new ATOM 475 N PHE A 27 -0.427 -4.106 -2.410 1.00 0.00 N ATOM 476 CA PHE A 27 -1.429 -5.089 -2.024 1.00 0.00 C ATOM 477 C PHE A 27 -1.776 -4.935 -0.545 1.00 0.00 C ATOM 478 O PHE A 27 -2.923 -4.668 -0.195 1.00 0.00 O ATOM 479 CB PHE A 27 -0.910 -6.502 -2.300 1.00 0.00 C ATOM 480 CG PHE A 27 -0.244 -6.559 -3.663 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.702 -5.752 -4.719 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.830 -7.432 -3.875 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.085 -5.821 -5.973 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.444 -7.502 -5.131 1.00 0.00 C ATOM 485 CZ PHE A 27 0.988 -6.696 -6.179 1.00 0.00 C ATOM 0 H PHE A 27 0.529 -4.352 -2.153 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.331 -4.923 -2.613 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.199 -6.793 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.734 -7.214 -2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.531 -5.078 -4.562 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.186 -8.054 -3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.437 -5.199 -6.783 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.270 -8.179 -5.291 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.464 -6.749 -7.147 1.00 0.00 H new ATOM 495 N CYS A 28 -0.779 -5.085 0.320 1.00 0.00 N ATOM 496 CA CYS A 28 -1.004 -4.939 1.755 1.00 0.00 C ATOM 497 C CYS A 28 -0.763 -3.490 2.166 1.00 0.00 C ATOM 498 O CYS A 28 0.134 -3.192 2.955 1.00 0.00 O ATOM 499 CB CYS A 28 -0.077 -5.875 2.534 1.00 0.00 C ATOM 500 SG CYS A 28 -0.912 -7.463 2.783 1.00 0.00 S ATOM 0 H CYS A 28 0.182 -5.305 0.058 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.035 -5.207 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.855 -6.022 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.183 -5.432 3.495 1.00 0.00 H new ATOM 505 N ARG A 29 -1.571 -2.597 1.603 1.00 0.00 N ATOM 506 CA ARG A 29 -1.458 -1.169 1.881 1.00 0.00 C ATOM 507 C ARG A 29 -1.825 -0.849 3.326 1.00 0.00 C ATOM 508 O ARG A 29 -1.921 0.318 3.703 1.00 0.00 O ATOM 509 CB ARG A 29 -2.391 -0.394 0.950 1.00 0.00 C ATOM 510 CG ARG A 29 -1.940 -0.565 -0.499 1.00 0.00 C ATOM 511 CD ARG A 29 -1.295 0.733 -0.989 1.00 0.00 C ATOM 512 NE ARG A 29 -0.389 1.262 0.026 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.263 2.572 0.228 1.00 0.00 C ATOM 514 NH1 ARG A 29 -0.964 3.414 -0.482 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.562 3.015 1.137 1.00 0.00 N ATOM 0 H ARG A 29 -2.315 -2.839 0.948 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.421 -0.876 1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.414 -0.752 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.391 0.663 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.229 -1.388 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.792 -0.820 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.748 0.549 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.067 1.468 -1.216 1.00 0.00 H new ATOM 0 HE ARG A 29 0.159 0.614 0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.609 3.069 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.867 4.417 -0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.110 2.358 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.659 4.018 1.292 1.00 0.00 H new ATOM 529 N LYS A 30 -2.043 -1.879 4.131 1.00 0.00 N ATOM 530 CA LYS A 30 -2.412 -1.665 5.527 1.00 0.00 C ATOM 531 C LYS A 30 -1.984 -2.844 6.390 1.00 0.00 C ATOM 532 O LYS A 30 -1.489 -2.667 7.503 1.00 0.00 O ATOM 533 CB LYS A 30 -3.927 -1.486 5.632 1.00 0.00 C ATOM 534 CG LYS A 30 -4.613 -2.361 4.581 1.00 0.00 C ATOM 535 CD LYS A 30 -6.117 -2.407 4.857 1.00 0.00 C ATOM 536 CE LYS A 30 -6.623 -3.843 4.705 1.00 0.00 C ATOM 537 NZ LYS A 30 -6.001 -4.471 3.504 1.00 0.00 N ATOM 0 H LYS A 30 -1.973 -2.857 3.850 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.903 -0.770 5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.269 -1.760 6.630 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.193 -0.440 5.481 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.428 -1.962 3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.197 -3.368 4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.324 -2.043 5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.644 -1.750 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.380 -4.421 5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.709 -3.848 4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.653 -5.175 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.803 -3.739 2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.113 -4.938 3.777 1.00 0.00 H new ATOM 551 N THR A 31 -2.183 -4.045 5.869 1.00 0.00 N ATOM 552 CA THR A 31 -1.821 -5.255 6.596 1.00 0.00 C ATOM 553 C THR A 31 -0.424 -5.121 7.187 1.00 0.00 C ATOM 554 O THR A 31 -0.218 -5.359 8.378 1.00 0.00 O ATOM 555 CB THR A 31 -1.870 -6.457 5.651 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.250 -6.018 4.355 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.888 -7.476 6.165 1.00 0.00 C ATOM 0 H THR A 31 -2.592 -4.209 4.949 1.00 0.00 H new ATOM 0 HA THR A 31 -2.532 -5.403 7.409 1.00 0.00 H new ATOM 0 HB THR A 31 -0.886 -6.925 5.606 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.168 -6.761 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.920 -8.331 5.489 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.597 -7.811 7.160 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.874 -7.013 6.212 1.00 0.00 H new ATOM 565 N CYS A 32 0.532 -4.737 6.350 1.00 0.00 N ATOM 566 CA CYS A 32 1.905 -4.573 6.805 1.00 0.00 C ATOM 567 C CYS A 32 2.067 -3.239 7.523 1.00 0.00 C ATOM 568 O CYS A 32 3.180 -2.736 7.683 1.00 0.00 O ATOM 569 CB CYS A 32 2.865 -4.651 5.617 1.00 0.00 C ATOM 570 SG CYS A 32 2.994 -6.370 5.075 1.00 0.00 S ATOM 0 H CYS A 32 0.383 -4.535 5.361 1.00 0.00 H new ATOM 0 HA CYS A 32 2.141 -5.377 7.503 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.505 -4.025 4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.847 -4.271 5.901 1.00 0.00 H new ATOM 575 N GLY A 33 0.945 -2.675 7.958 1.00 0.00 N ATOM 576 CA GLY A 33 0.961 -1.402 8.665 1.00 0.00 C ATOM 577 C GLY A 33 1.728 -0.349 7.874 1.00 0.00 C ATOM 578 O GLY A 33 2.430 0.484 8.448 1.00 0.00 O ATOM 0 H GLY A 33 0.017 -3.079 7.833 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.061 -1.063 8.834 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.420 -1.532 9.645 1.00 0.00 H new ATOM 582 N THR A 34 1.592 -0.393 6.553 1.00 0.00 N ATOM 583 CA THR A 34 2.285 0.567 5.698 1.00 0.00 C ATOM 584 C THR A 34 1.567 1.915 5.698 1.00 0.00 C ATOM 585 O THR A 34 2.196 2.959 5.862 1.00 0.00 O ATOM 586 CB THR A 34 2.385 0.038 4.263 1.00 0.00 C ATOM 587 OG1 THR A 34 2.157 1.106 3.353 1.00 0.00 O ATOM 588 CG2 THR A 34 1.346 -1.061 4.030 1.00 0.00 C ATOM 0 H THR A 34 1.017 -1.073 6.055 1.00 0.00 H new ATOM 0 HA THR A 34 3.289 0.704 6.099 1.00 0.00 H new ATOM 0 HB THR A 34 3.380 -0.378 4.105 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.750 1.008 2.579 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.428 -1.428 3.007 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.522 -1.882 4.725 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.347 -0.657 4.192 1.00 0.00 H new ATOM 596 N CYS A 35 0.250 1.887 5.511 1.00 0.00 N ATOM 597 CA CYS A 35 -0.532 3.119 5.491 1.00 0.00 C ATOM 598 C CYS A 35 0.122 4.184 6.364 1.00 0.00 C ATOM 599 O CYS A 35 0.721 5.130 5.855 1.00 0.00 O ATOM 600 CB CYS A 35 -1.956 2.851 5.985 1.00 0.00 C ATOM 601 SG CYS A 35 -3.084 4.072 5.265 1.00 0.00 S ATOM 0 H CYS A 35 -0.293 1.035 5.373 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.571 3.481 4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.266 1.844 5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.991 2.905 7.073 1.00 0.00 H new ATOM 0 HG CYS A 35 -4.294 3.844 5.682 1.00 0.00 H new