USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=11 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 9 LYS NZ :NH3+ 160:sc= -0.0147 (180deg=-0.288) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 153:sc= -2.99! (180deg=-3.18!) USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= -0.402 USER MOD Set 2.1: A 16 GLN : amide:sc= -1.66! C(o=-4.4!,f=-4.2!) USER MOD Set 2.2: A 20 SER OG : rot 134:sc= -3.24! USER MOD Set 2.3: A 23 TYR OH : rot 180:sc= 0.498 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.085 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -139:sc= 0.178 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -7.67! C(o=-7.7!,f=-11!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 51:sc= 0.00306 USER MOD Single : A 34 THR OG1 : rot 175:sc= 1.24 USER MOD Single : A 35 CYS SG : rot 35:sc= 0.0815 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -6.093 -2.268 -1.572 1.00 0.00 N ATOM 112 CA ASP A 5 -5.464 -3.507 -2.023 1.00 0.00 C ATOM 113 C ASP A 5 -5.905 -3.841 -3.447 1.00 0.00 C ATOM 114 O ASP A 5 -6.859 -3.258 -3.963 1.00 0.00 O ATOM 115 CB ASP A 5 -5.846 -4.654 -1.085 1.00 0.00 C ATOM 116 CG ASP A 5 -7.362 -4.722 -0.932 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.998 -3.690 -1.068 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.864 -5.804 -0.680 1.00 0.00 O ATOM 0 HA ASP A 5 -4.382 -3.373 -2.011 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.470 -5.598 -1.480 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.380 -4.508 -0.110 1.00 0.00 H new ATOM 123 N THR A 6 -5.210 -4.786 -4.075 1.00 0.00 N ATOM 124 CA THR A 6 -5.547 -5.192 -5.437 1.00 0.00 C ATOM 125 C THR A 6 -5.558 -6.713 -5.560 1.00 0.00 C ATOM 126 O THR A 6 -5.836 -7.257 -6.628 1.00 0.00 O ATOM 127 CB THR A 6 -4.534 -4.608 -6.425 1.00 0.00 C ATOM 128 OG1 THR A 6 -3.233 -4.676 -5.860 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.888 -3.149 -6.722 1.00 0.00 C ATOM 0 H THR A 6 -4.417 -5.281 -3.667 1.00 0.00 H new ATOM 0 HA THR A 6 -6.542 -4.813 -5.669 1.00 0.00 H new ATOM 0 HB THR A 6 -4.559 -5.180 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.582 -4.304 -6.491 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.166 -2.735 -7.426 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.887 -3.098 -7.155 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.864 -2.573 -5.797 1.00 0.00 H new ATOM 137 N ILE A 7 -5.253 -7.393 -4.458 1.00 0.00 N ATOM 138 CA ILE A 7 -5.231 -8.852 -4.450 1.00 0.00 C ATOM 139 C ILE A 7 -5.663 -9.382 -3.084 1.00 0.00 C ATOM 140 O ILE A 7 -5.410 -8.751 -2.058 1.00 0.00 O ATOM 141 CB ILE A 7 -3.820 -9.356 -4.759 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.818 -8.625 -3.868 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.476 -9.076 -6.221 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.505 -9.408 -3.817 1.00 0.00 C ATOM 0 H ILE A 7 -5.019 -6.960 -3.565 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.923 -9.211 -5.212 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.776 -10.429 -4.573 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.639 -7.621 -4.253 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.225 -8.513 -2.863 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.470 -9.438 -6.434 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.190 -9.587 -6.867 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.523 -8.003 -6.407 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.793 -8.883 -3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.690 -10.403 -3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.095 -9.497 -4.823 1.00 0.00 H new ATOM 156 N PRO A 8 -6.298 -10.524 -3.053 1.00 0.00 N ATOM 157 CA PRO A 8 -6.764 -11.150 -1.784 1.00 0.00 C ATOM 158 C PRO A 8 -5.717 -11.046 -0.676 1.00 0.00 C ATOM 159 O PRO A 8 -4.534 -11.295 -0.902 1.00 0.00 O ATOM 160 CB PRO A 8 -7.005 -12.608 -2.172 1.00 0.00 C ATOM 161 CG PRO A 8 -7.303 -12.595 -3.636 1.00 0.00 C ATOM 162 CD PRO A 8 -6.643 -11.343 -4.226 1.00 0.00 C ATOM 0 HA PRO A 8 -7.650 -10.659 -1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.129 -13.220 -1.957 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.836 -13.031 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.916 -13.495 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.379 -12.579 -3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.757 -11.597 -4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.322 -10.814 -4.895 1.00 0.00 H new ATOM 170 N LYS A 9 -6.164 -10.677 0.521 1.00 0.00 N ATOM 171 CA LYS A 9 -5.256 -10.542 1.658 1.00 0.00 C ATOM 172 C LYS A 9 -4.493 -11.842 1.899 1.00 0.00 C ATOM 173 O LYS A 9 -3.451 -11.847 2.555 1.00 0.00 O ATOM 174 CB LYS A 9 -6.046 -10.177 2.916 1.00 0.00 C ATOM 175 CG LYS A 9 -6.405 -8.690 2.883 1.00 0.00 C ATOM 176 CD LYS A 9 -7.801 -8.490 3.475 1.00 0.00 C ATOM 177 CE LYS A 9 -7.759 -8.741 4.984 1.00 0.00 C ATOM 178 NZ LYS A 9 -7.058 -7.612 5.658 1.00 0.00 N ATOM 0 H LYS A 9 -7.140 -10.468 0.729 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.541 -9.751 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.953 -10.779 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.456 -10.399 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.672 -8.115 3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.377 -8.321 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.151 -7.477 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.509 -9.171 3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.772 -8.839 5.375 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.244 -9.679 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.314 -7.597 6.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.030 -7.736 5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.340 -6.714 5.215 1.00 0.00 H new ATOM 192 N SER A 10 -5.019 -12.942 1.370 1.00 0.00 N ATOM 193 CA SER A 10 -4.378 -14.241 1.542 1.00 0.00 C ATOM 194 C SER A 10 -3.067 -14.304 0.765 1.00 0.00 C ATOM 195 O SER A 10 -2.473 -15.372 0.621 1.00 0.00 O ATOM 196 CB SER A 10 -5.311 -15.351 1.060 1.00 0.00 C ATOM 197 OG SER A 10 -5.148 -15.525 -0.341 1.00 0.00 O ATOM 0 H SER A 10 -5.880 -12.961 0.823 1.00 0.00 H new ATOM 0 HA SER A 10 -4.164 -14.379 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.088 -16.282 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.346 -15.097 1.289 1.00 0.00 H new ATOM 0 HG SER A 10 -5.744 -16.238 -0.654 1.00 0.00 H new ATOM 203 N ARG A 11 -2.621 -13.157 0.262 1.00 0.00 N ATOM 204 CA ARG A 11 -1.379 -13.101 -0.500 1.00 0.00 C ATOM 205 C ARG A 11 -0.266 -12.466 0.326 1.00 0.00 C ATOM 206 O ARG A 11 0.911 -12.783 0.147 1.00 0.00 O ATOM 207 CB ARG A 11 -1.592 -12.286 -1.778 1.00 0.00 C ATOM 208 CG ARG A 11 -1.576 -13.217 -2.992 1.00 0.00 C ATOM 209 CD ARG A 11 -0.137 -13.637 -3.297 1.00 0.00 C ATOM 210 NE ARG A 11 -0.038 -15.094 -3.335 1.00 0.00 N ATOM 211 CZ ARG A 11 0.520 -15.731 -4.363 1.00 0.00 C ATOM 212 NH1 ARG A 11 1.007 -15.062 -5.374 1.00 0.00 N ATOM 213 NH2 ARG A 11 0.580 -17.035 -4.360 1.00 0.00 N ATOM 0 H ARG A 11 -3.097 -12.261 0.367 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.087 -14.119 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.542 -11.755 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.810 -11.533 -1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.189 -14.097 -2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.009 -12.713 -3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.178 -13.218 -4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.535 -13.238 -2.537 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.406 -15.638 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.962 -14.043 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.432 -15.559 -6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.201 -17.561 -3.573 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.006 -17.528 -5.145 1.00 0.00 H new ATOM 227 N CYS A 12 -0.642 -11.565 1.225 1.00 0.00 N ATOM 228 CA CYS A 12 0.334 -10.887 2.067 1.00 0.00 C ATOM 229 C CYS A 12 0.949 -11.855 3.070 1.00 0.00 C ATOM 230 O CYS A 12 0.366 -12.137 4.118 1.00 0.00 O ATOM 231 CB CYS A 12 -0.332 -9.730 2.814 1.00 0.00 C ATOM 232 SG CYS A 12 0.866 -8.391 3.034 1.00 0.00 S ATOM 0 H CYS A 12 -1.610 -11.288 1.389 1.00 0.00 H new ATOM 0 HA CYS A 12 1.125 -10.498 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.197 -9.372 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.697 -10.070 3.783 1.00 0.00 H new ATOM 237 N THR A 13 2.135 -12.356 2.745 1.00 0.00 N ATOM 238 CA THR A 13 2.831 -13.288 3.624 1.00 0.00 C ATOM 239 C THR A 13 4.106 -12.649 4.166 1.00 0.00 C ATOM 240 O THR A 13 4.772 -11.886 3.466 1.00 0.00 O ATOM 241 CB THR A 13 3.187 -14.569 2.864 1.00 0.00 C ATOM 242 OG1 THR A 13 4.339 -14.336 2.065 1.00 0.00 O ATOM 243 CG2 THR A 13 2.019 -14.981 1.968 1.00 0.00 C ATOM 0 H THR A 13 2.633 -12.134 1.883 1.00 0.00 H new ATOM 0 HA THR A 13 2.171 -13.536 4.455 1.00 0.00 H new ATOM 0 HB THR A 13 3.390 -15.368 3.577 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.225 -14.767 1.192 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.277 -15.893 1.430 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.136 -15.160 2.581 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.810 -14.185 1.254 1.00 0.00 H new ATOM 251 N ALA A 14 4.447 -12.973 5.409 1.00 0.00 N ATOM 252 CA ALA A 14 5.653 -12.428 6.021 1.00 0.00 C ATOM 253 C ALA A 14 6.847 -12.635 5.096 1.00 0.00 C ATOM 254 O ALA A 14 7.956 -12.185 5.381 1.00 0.00 O ATOM 255 CB ALA A 14 5.915 -13.113 7.364 1.00 0.00 C ATOM 0 H ALA A 14 3.912 -13.603 6.007 1.00 0.00 H new ATOM 0 HA ALA A 14 5.511 -11.360 6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.818 -12.699 7.813 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.068 -12.945 8.030 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.046 -14.184 7.207 1.00 0.00 H new ATOM 261 N PHE A 15 6.604 -13.323 3.984 1.00 0.00 N ATOM 262 CA PHE A 15 7.656 -13.592 3.014 1.00 0.00 C ATOM 263 C PHE A 15 7.525 -12.655 1.812 1.00 0.00 C ATOM 264 O PHE A 15 8.513 -12.339 1.151 1.00 0.00 O ATOM 265 CB PHE A 15 7.573 -15.061 2.568 1.00 0.00 C ATOM 266 CG PHE A 15 7.592 -15.165 1.059 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.704 -14.713 0.340 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.495 -15.711 0.381 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.721 -14.806 -1.056 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.512 -15.805 -1.015 1.00 0.00 C ATOM 271 CZ PHE A 15 7.625 -15.352 -1.735 1.00 0.00 C ATOM 0 H PHE A 15 5.691 -13.702 3.735 1.00 0.00 H new ATOM 0 HA PHE A 15 8.627 -13.414 3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.409 -15.621 2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.661 -15.513 2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.550 -14.292 0.863 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.636 -16.059 0.935 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.580 -14.457 -1.610 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.666 -16.227 -1.538 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.638 -15.424 -2.813 1.00 0.00 H new ATOM 281 N GLN A 16 6.299 -12.215 1.537 1.00 0.00 N ATOM 282 CA GLN A 16 6.057 -11.317 0.413 1.00 0.00 C ATOM 283 C GLN A 16 6.321 -9.870 0.817 1.00 0.00 C ATOM 284 O GLN A 16 6.888 -9.095 0.044 1.00 0.00 O ATOM 285 CB GLN A 16 4.614 -11.462 -0.072 1.00 0.00 C ATOM 286 CG GLN A 16 4.499 -12.695 -0.971 1.00 0.00 C ATOM 287 CD GLN A 16 5.367 -12.517 -2.213 1.00 0.00 C ATOM 288 OE1 GLN A 16 6.480 -13.040 -2.273 1.00 0.00 O ATOM 289 NE2 GLN A 16 4.923 -11.804 -3.212 1.00 0.00 N ATOM 0 H GLN A 16 5.466 -12.463 2.071 1.00 0.00 H new ATOM 0 HA GLN A 16 6.737 -11.585 -0.395 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.941 -11.556 0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.312 -10.570 -0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.811 -13.585 -0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.460 -12.847 -1.262 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.001 -11.372 -3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.498 -11.679 -4.045 1.00 0.00 H new ATOM 298 N CYS A 17 5.914 -9.513 2.031 1.00 0.00 N ATOM 299 CA CYS A 17 6.121 -8.155 2.523 1.00 0.00 C ATOM 300 C CYS A 17 7.611 -7.878 2.687 1.00 0.00 C ATOM 301 O CYS A 17 8.012 -6.787 3.093 1.00 0.00 O ATOM 302 CB CYS A 17 5.412 -7.967 3.869 1.00 0.00 C ATOM 303 SG CYS A 17 4.032 -6.811 3.669 1.00 0.00 S ATOM 0 H CYS A 17 5.444 -10.137 2.686 1.00 0.00 H new ATOM 0 HA CYS A 17 5.704 -7.455 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.047 -8.926 4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.114 -7.587 4.612 1.00 0.00 H new ATOM 308 N LYS A 18 8.425 -8.879 2.368 1.00 0.00 N ATOM 309 CA LYS A 18 9.873 -8.751 2.480 1.00 0.00 C ATOM 310 C LYS A 18 10.529 -8.953 1.123 1.00 0.00 C ATOM 311 O LYS A 18 11.486 -8.264 0.771 1.00 0.00 O ATOM 312 CB LYS A 18 10.414 -9.807 3.449 1.00 0.00 C ATOM 313 CG LYS A 18 10.463 -9.249 4.871 1.00 0.00 C ATOM 314 CD LYS A 18 11.920 -9.023 5.282 1.00 0.00 C ATOM 315 CE LYS A 18 12.543 -7.943 4.395 1.00 0.00 C ATOM 316 NZ LYS A 18 13.849 -7.517 4.974 1.00 0.00 N ATOM 0 H LYS A 18 8.107 -9.787 2.030 1.00 0.00 H new ATOM 0 HA LYS A 18 10.102 -7.752 2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.781 -10.694 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.412 -10.118 3.139 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.910 -8.311 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.983 -9.942 5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.971 -8.722 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.482 -9.952 5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.688 -8.326 3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.871 -7.088 4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.273 -6.783 4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.697 -7.136 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.489 -8.335 5.025 1.00 0.00 H new ATOM 330 N HIS A 19 10.010 -9.914 0.372 1.00 0.00 N ATOM 331 CA HIS A 19 10.551 -10.224 -0.942 1.00 0.00 C ATOM 332 C HIS A 19 9.911 -9.346 -2.014 1.00 0.00 C ATOM 333 O HIS A 19 10.562 -8.962 -2.984 1.00 0.00 O ATOM 334 CB HIS A 19 10.297 -11.695 -1.259 1.00 0.00 C ATOM 335 CG HIS A 19 10.966 -12.555 -0.222 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.858 -12.296 1.137 1.00 0.00 N ATOM 337 CD2 HIS A 19 11.748 -13.678 -0.328 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.558 -13.244 1.786 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.121 -14.110 0.941 1.00 0.00 N ATOM 0 H HIS A 19 9.216 -10.491 0.650 1.00 0.00 H new ATOM 0 HA HIS A 19 11.623 -10.027 -0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.226 -11.894 -1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.682 -11.936 -2.250 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.031 -14.154 -1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.653 -13.298 2.860 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.701 -14.916 1.175 1.00 0.00 H new ATOM 348 N SER A 20 8.632 -9.034 -1.831 1.00 0.00 N ATOM 349 CA SER A 20 7.918 -8.200 -2.791 1.00 0.00 C ATOM 350 C SER A 20 7.687 -6.805 -2.218 1.00 0.00 C ATOM 351 O SER A 20 7.141 -6.656 -1.124 1.00 0.00 O ATOM 352 CB SER A 20 6.577 -8.842 -3.146 1.00 0.00 C ATOM 353 OG SER A 20 5.852 -9.107 -1.952 1.00 0.00 O ATOM 0 H SER A 20 8.073 -9.342 -1.035 1.00 0.00 H new ATOM 0 HA SER A 20 8.524 -8.113 -3.693 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.003 -8.179 -3.794 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.739 -9.767 -3.700 1.00 0.00 H new ATOM 0 HG SER A 20 4.926 -8.804 -2.058 1.00 0.00 H new ATOM 378 N LYS A 22 5.941 -4.389 -3.881 1.00 0.00 N ATOM 379 CA LYS A 22 4.595 -3.956 -4.246 1.00 0.00 C ATOM 380 C LYS A 22 3.585 -4.402 -3.195 1.00 0.00 C ATOM 381 O LYS A 22 2.384 -4.455 -3.457 1.00 0.00 O ATOM 382 CB LYS A 22 4.196 -4.537 -5.602 1.00 0.00 C ATOM 383 CG LYS A 22 5.392 -4.497 -6.554 1.00 0.00 C ATOM 384 CD LYS A 22 5.841 -5.925 -6.868 1.00 0.00 C ATOM 385 CE LYS A 22 6.751 -5.918 -8.097 1.00 0.00 C ATOM 386 NZ LYS A 22 8.055 -6.549 -7.752 1.00 0.00 N ATOM 0 HA LYS A 22 4.597 -2.868 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.850 -5.564 -5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.366 -3.968 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.121 -3.979 -7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.211 -3.938 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.370 -6.347 -6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.973 -6.558 -7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.278 -6.460 -8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.909 -4.896 -8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.675 -6.545 -8.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.507 -6.014 -6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.896 -7.530 -7.444 1.00 0.00 H new ATOM 400 N TYR A 23 4.076 -4.724 -2.008 1.00 0.00 N ATOM 401 CA TYR A 23 3.200 -5.164 -0.928 1.00 0.00 C ATOM 402 C TYR A 23 3.124 -4.109 0.172 1.00 0.00 C ATOM 403 O TYR A 23 2.039 -3.744 0.623 1.00 0.00 O ATOM 404 CB TYR A 23 3.720 -6.476 -0.339 1.00 0.00 C ATOM 405 CG TYR A 23 3.395 -7.614 -1.277 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.896 -7.609 -2.584 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.595 -8.675 -0.838 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.597 -8.666 -3.452 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.295 -9.731 -1.706 1.00 0.00 C ATOM 410 CZ TYR A 23 2.796 -9.726 -3.013 1.00 0.00 C ATOM 411 OH TYR A 23 2.501 -10.769 -3.868 1.00 0.00 O ATOM 0 H TYR A 23 5.067 -4.690 -1.767 1.00 0.00 H new ATOM 0 HA TYR A 23 2.201 -5.315 -1.338 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.797 -6.415 -0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.267 -6.654 0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.513 -6.790 -2.923 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.209 -8.679 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.984 -8.663 -4.460 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.677 -10.550 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 23 1.935 -11.422 -3.405 1.00 0.00 H new ATOM 421 N ARG A 24 4.285 -3.632 0.608 1.00 0.00 N ATOM 422 CA ARG A 24 4.346 -2.629 1.666 1.00 0.00 C ATOM 423 C ARG A 24 3.766 -1.295 1.207 1.00 0.00 C ATOM 424 O ARG A 24 3.646 -0.362 2.001 1.00 0.00 O ATOM 425 CB ARG A 24 5.798 -2.421 2.094 1.00 0.00 C ATOM 426 CG ARG A 24 6.141 -3.386 3.229 1.00 0.00 C ATOM 427 CD ARG A 24 7.575 -3.130 3.691 1.00 0.00 C ATOM 428 NE ARG A 24 8.401 -2.722 2.559 1.00 0.00 N ATOM 429 CZ ARG A 24 9.055 -3.618 1.827 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.970 -4.887 2.118 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.784 -3.228 0.816 1.00 0.00 N ATOM 0 H ARG A 24 5.194 -3.922 0.247 1.00 0.00 H new ATOM 0 HA ARG A 24 3.752 -2.992 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.465 -2.587 1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.948 -1.392 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.449 -3.250 4.060 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.034 -4.417 2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.586 -2.355 4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.986 -4.032 4.145 1.00 0.00 H new ATOM 0 HE ARG A 24 8.478 -1.732 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.401 -5.192 2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.472 -5.574 1.556 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.851 -2.236 0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.286 -3.915 0.254 1.00 0.00 H new ATOM 445 N LEU A 25 3.414 -1.198 -0.071 1.00 0.00 N ATOM 446 CA LEU A 25 2.863 0.048 -0.592 1.00 0.00 C ATOM 447 C LEU A 25 2.148 -0.169 -1.922 1.00 0.00 C ATOM 448 O LEU A 25 2.287 0.630 -2.848 1.00 0.00 O ATOM 449 CB LEU A 25 3.981 1.081 -0.771 1.00 0.00 C ATOM 450 CG LEU A 25 5.236 0.411 -1.344 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.113 0.301 -2.865 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.463 1.255 -0.991 1.00 0.00 C ATOM 0 H LEU A 25 3.498 -1.951 -0.754 1.00 0.00 H new ATOM 0 HA LEU A 25 2.134 0.416 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.648 1.876 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.213 1.546 0.187 1.00 0.00 H new ATOM 0 HG LEU A 25 5.342 -0.587 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.006 -0.175 -3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.237 -0.297 -3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.008 1.297 -3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.358 0.783 -1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.354 2.252 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.552 1.332 0.093 1.00 0.00 H new ATOM 464 N SER A 26 1.374 -1.246 -2.009 1.00 0.00 N ATOM 465 CA SER A 26 0.635 -1.538 -3.232 1.00 0.00 C ATOM 466 C SER A 26 -0.505 -2.515 -2.960 1.00 0.00 C ATOM 467 O SER A 26 -1.669 -2.208 -3.212 1.00 0.00 O ATOM 468 CB SER A 26 1.577 -2.121 -4.284 1.00 0.00 C ATOM 469 OG SER A 26 1.714 -1.197 -5.354 1.00 0.00 O ATOM 0 H SER A 26 1.243 -1.923 -1.258 1.00 0.00 H new ATOM 0 HA SER A 26 0.209 -0.606 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.551 -2.330 -3.841 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.186 -3.069 -4.654 1.00 0.00 H new ATOM 0 HG SER A 26 1.950 -0.315 -4.997 1.00 0.00 H new ATOM 475 N PHE A 27 -0.162 -3.696 -2.451 1.00 0.00 N ATOM 476 CA PHE A 27 -1.170 -4.710 -2.159 1.00 0.00 C ATOM 477 C PHE A 27 -1.512 -4.732 -0.669 1.00 0.00 C ATOM 478 O PHE A 27 -2.683 -4.816 -0.297 1.00 0.00 O ATOM 479 CB PHE A 27 -0.668 -6.088 -2.599 1.00 0.00 C ATOM 480 CG PHE A 27 0.039 -5.984 -3.935 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.355 -5.021 -4.875 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.094 -6.857 -4.235 1.00 0.00 C ATOM 483 CE1 PHE A 27 0.303 -4.932 -6.108 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.751 -6.767 -5.468 1.00 0.00 C ATOM 485 CZ PHE A 27 1.355 -5.805 -6.404 1.00 0.00 C ATOM 0 H PHE A 27 0.796 -3.972 -2.234 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.075 -4.460 -2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.013 -6.492 -1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.506 -6.781 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.167 -4.347 -4.648 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.400 -7.600 -3.514 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.002 -4.189 -6.830 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.564 -7.440 -5.697 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.862 -5.737 -7.355 1.00 0.00 H new ATOM 495 N CYS A 28 -0.492 -4.651 0.179 1.00 0.00 N ATOM 496 CA CYS A 28 -0.713 -4.656 1.623 1.00 0.00 C ATOM 497 C CYS A 28 -0.665 -3.233 2.163 1.00 0.00 C ATOM 498 O CYS A 28 0.244 -2.869 2.907 1.00 0.00 O ATOM 499 CB CYS A 28 0.352 -5.503 2.322 1.00 0.00 C ATOM 500 SG CYS A 28 0.472 -7.118 1.516 1.00 0.00 S ATOM 0 H CYS A 28 0.486 -4.582 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.695 -5.085 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.316 -4.995 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.097 -5.629 3.374 1.00 0.00 H new ATOM 505 N ARG A 29 -1.648 -2.430 1.771 1.00 0.00 N ATOM 506 CA ARG A 29 -1.706 -1.043 2.209 1.00 0.00 C ATOM 507 C ARG A 29 -2.281 -0.937 3.617 1.00 0.00 C ATOM 508 O ARG A 29 -2.677 0.142 4.052 1.00 0.00 O ATOM 509 CB ARG A 29 -2.572 -0.227 1.247 1.00 0.00 C ATOM 510 CG ARG A 29 -2.166 -0.515 -0.203 1.00 0.00 C ATOM 511 CD ARG A 29 -1.168 0.545 -0.683 1.00 0.00 C ATOM 512 NE ARG A 29 -0.525 1.187 0.459 1.00 0.00 N ATOM 513 CZ ARG A 29 0.074 2.365 0.344 1.00 0.00 C ATOM 514 NH1 ARG A 29 0.142 2.956 -0.817 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.593 2.929 1.398 1.00 0.00 N ATOM 0 H ARG A 29 -2.410 -2.714 1.155 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.690 -0.649 2.216 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.623 -0.474 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.461 0.836 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.720 -1.507 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.048 -0.515 -0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.415 0.083 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.683 1.292 -1.287 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.536 0.720 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.266 2.512 -1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.603 3.862 -0.902 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.537 2.465 2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.055 3.835 1.316 1.00 0.00 H new ATOM 529 N LYS A 30 -2.328 -2.058 4.327 1.00 0.00 N ATOM 530 CA LYS A 30 -2.861 -2.060 5.687 1.00 0.00 C ATOM 531 C LYS A 30 -2.404 -3.298 6.447 1.00 0.00 C ATOM 532 O LYS A 30 -2.167 -3.246 7.654 1.00 0.00 O ATOM 533 CB LYS A 30 -4.398 -2.006 5.687 1.00 0.00 C ATOM 534 CG LYS A 30 -4.981 -2.481 4.346 1.00 0.00 C ATOM 535 CD LYS A 30 -5.054 -4.008 4.327 1.00 0.00 C ATOM 536 CE LYS A 30 -5.888 -4.462 3.129 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.604 -5.895 2.841 1.00 0.00 N ATOM 0 H LYS A 30 -2.009 -2.967 3.991 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.477 -1.169 6.183 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.785 -2.629 6.494 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.727 -0.986 5.887 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.975 -2.058 4.201 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.360 -2.127 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.051 -4.430 4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.498 -4.373 5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.949 -4.325 3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.654 -3.851 2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.431 -6.327 2.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.781 -5.966 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.401 -6.394 3.730 1.00 0.00 H new ATOM 551 N THR A 31 -2.282 -4.408 5.735 1.00 0.00 N ATOM 552 CA THR A 31 -1.856 -5.657 6.353 1.00 0.00 C ATOM 553 C THR A 31 -0.420 -5.544 6.855 1.00 0.00 C ATOM 554 O THR A 31 -0.109 -5.960 7.971 1.00 0.00 O ATOM 555 CB THR A 31 -1.962 -6.803 5.344 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.837 -6.426 4.290 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.511 -8.047 6.044 1.00 0.00 C ATOM 0 H THR A 31 -2.470 -4.471 4.735 1.00 0.00 H new ATOM 0 HA THR A 31 -2.508 -5.862 7.202 1.00 0.00 H new ATOM 0 HB THR A 31 -0.975 -7.022 4.935 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.904 -7.159 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.587 -8.864 5.327 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.840 -8.335 6.853 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.498 -7.829 6.452 1.00 0.00 H new ATOM 565 N CYS A 32 0.452 -4.975 6.029 1.00 0.00 N ATOM 566 CA CYS A 32 1.850 -4.812 6.409 1.00 0.00 C ATOM 567 C CYS A 32 2.002 -3.662 7.398 1.00 0.00 C ATOM 568 O CYS A 32 3.110 -3.348 7.834 1.00 0.00 O ATOM 569 CB CYS A 32 2.705 -4.542 5.172 1.00 0.00 C ATOM 570 SG CYS A 32 4.204 -5.556 5.243 1.00 0.00 S ATOM 0 H CYS A 32 0.218 -4.622 5.101 1.00 0.00 H new ATOM 0 HA CYS A 32 2.187 -5.734 6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.140 -4.772 4.269 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.969 -3.486 5.123 1.00 0.00 H new ATOM 575 N GLY A 33 0.882 -3.039 7.748 1.00 0.00 N ATOM 576 CA GLY A 33 0.901 -1.925 8.687 1.00 0.00 C ATOM 577 C GLY A 33 1.524 -0.687 8.055 1.00 0.00 C ATOM 578 O GLY A 33 2.088 0.158 8.750 1.00 0.00 O ATOM 0 H GLY A 33 -0.044 -3.285 7.398 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.115 -1.700 9.010 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.464 -2.205 9.577 1.00 0.00 H new ATOM 582 N THR A 34 1.419 -0.581 6.733 1.00 0.00 N ATOM 583 CA THR A 34 1.980 0.568 6.026 1.00 0.00 C ATOM 584 C THR A 34 0.966 1.708 5.972 1.00 0.00 C ATOM 585 O THR A 34 1.303 2.863 6.235 1.00 0.00 O ATOM 586 CB THR A 34 2.389 0.167 4.607 1.00 0.00 C ATOM 587 OG1 THR A 34 2.977 1.284 3.956 1.00 0.00 O ATOM 588 CG2 THR A 34 1.160 -0.292 3.823 1.00 0.00 C ATOM 0 H THR A 34 0.957 -1.267 6.136 1.00 0.00 H new ATOM 0 HA THR A 34 2.863 0.909 6.567 1.00 0.00 H new ATOM 0 HB THR A 34 3.108 -0.651 4.655 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.309 1.012 3.075 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.458 -0.576 2.814 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.709 -1.149 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.436 0.521 3.772 1.00 0.00 H new ATOM 596 N CYS A 35 -0.279 1.369 5.651 1.00 0.00 N ATOM 597 CA CYS A 35 -1.349 2.350 5.580 1.00 0.00 C ATOM 598 C CYS A 35 -0.795 3.753 5.327 1.00 0.00 C ATOM 599 O CYS A 35 0.215 3.910 4.641 1.00 0.00 O ATOM 600 CB CYS A 35 -2.125 2.314 6.893 1.00 0.00 C ATOM 601 SG CYS A 35 -3.877 1.968 6.578 1.00 0.00 S ATOM 0 H CYS A 35 -0.570 0.415 5.435 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.009 2.105 4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.708 1.550 7.549 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.023 3.268 7.410 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.984 1.153 5.571 1.00 0.00 H new