USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 Single : A 1 GLY N :NH3+ -117:sc= 0.0735 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0.961 (180deg=0.897) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -145:sc= 0.407 USER MOD Single : A 25 ASN : amide:sc= 0.291 K(o=0.29,f=-3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.325 -3.347 12.225 1.00 0.00 N ATOM 2 CA GLY A 1 -7.826 -2.590 11.052 1.00 0.00 C ATOM 3 C GLY A 1 -8.333 -3.161 9.728 1.00 0.00 C ATOM 4 O GLY A 1 -9.005 -4.193 9.707 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.918 -2.726 12.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.889 -4.158 11.900 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.519 -3.688 12.786 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.136 -1.548 11.137 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.736 -2.599 11.054 1.00 0.00 H new ATOM 10 N VAL A 2 -8.008 -2.499 8.611 1.00 0.00 N ATOM 11 CA VAL A 2 -8.417 -2.869 7.239 1.00 0.00 C ATOM 12 C VAL A 2 -7.528 -2.134 6.232 1.00 0.00 C ATOM 13 O VAL A 2 -7.027 -1.048 6.524 1.00 0.00 O ATOM 14 CB VAL A 2 -9.927 -2.603 6.990 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.300 -1.110 7.060 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.418 -3.192 5.656 1.00 0.00 C ATOM 0 H VAL A 2 -7.431 -1.658 8.632 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.280 -3.942 7.108 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.435 -3.116 7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.368 -0.993 6.877 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.056 -0.720 8.048 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.740 -0.559 6.304 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.479 -2.977 5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.859 -2.745 4.834 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.264 -4.271 5.656 1.00 0.00 H new ATOM 26 N CYS A 3 -7.298 -2.730 5.061 1.00 0.00 N ATOM 27 CA CYS A 3 -6.576 -2.083 3.960 1.00 0.00 C ATOM 28 C CYS A 3 -7.571 -1.376 3.009 1.00 0.00 C ATOM 29 O CYS A 3 -8.392 -2.074 2.397 1.00 0.00 O ATOM 30 CB CYS A 3 -5.741 -3.143 3.221 1.00 0.00 C ATOM 31 SG CYS A 3 -4.918 -2.583 1.699 1.00 0.00 S ATOM 0 H CYS A 3 -7.607 -3.678 4.847 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.904 -1.319 4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.981 -3.521 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.391 -3.982 2.972 1.00 0.00 H new ATOM 36 N PRO A 4 -7.535 -0.031 2.868 1.00 0.00 N ATOM 37 CA PRO A 4 -8.398 0.688 1.931 1.00 0.00 C ATOM 38 C PRO A 4 -7.996 0.401 0.478 1.00 0.00 C ATOM 39 O PRO A 4 -6.821 0.216 0.164 1.00 0.00 O ATOM 40 CB PRO A 4 -8.266 2.172 2.290 1.00 0.00 C ATOM 41 CG PRO A 4 -6.872 2.261 2.908 1.00 0.00 C ATOM 42 CD PRO A 4 -6.739 0.924 3.635 1.00 0.00 C ATOM 0 HA PRO A 4 -9.437 0.367 2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.357 2.808 1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.038 2.486 2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.100 2.387 2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.786 3.104 3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.696 0.610 3.687 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.101 0.999 4.660 1.00 0.00 H new ATOM 50 N LYS A 5 -8.984 0.387 -0.424 1.00 0.00 N ATOM 51 CA LYS A 5 -8.840 -0.050 -1.827 1.00 0.00 C ATOM 52 C LYS A 5 -8.240 1.021 -2.772 1.00 0.00 C ATOM 53 O LYS A 5 -8.374 0.938 -3.996 1.00 0.00 O ATOM 54 CB LYS A 5 -10.205 -0.577 -2.321 1.00 0.00 C ATOM 55 CG LYS A 5 -10.696 -1.792 -1.511 1.00 0.00 C ATOM 56 CD LYS A 5 -11.955 -2.438 -2.108 1.00 0.00 C ATOM 57 CE LYS A 5 -13.163 -1.489 -2.085 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.386 -2.143 -2.617 1.00 0.00 N ATOM 0 H LYS A 5 -9.932 0.686 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.102 -0.852 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.944 0.221 -2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.125 -0.853 -3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.900 -2.535 -1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.904 -1.480 -0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.753 -2.741 -3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.196 -3.343 -1.550 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.344 -1.155 -1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.939 -0.601 -2.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.180 -1.472 -2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.222 -2.439 -3.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.614 -2.976 -2.038 1.00 0.00 H new ATOM 72 N ILE A 6 -7.594 2.046 -2.209 1.00 0.00 N ATOM 73 CA ILE A 6 -6.952 3.159 -2.936 1.00 0.00 C ATOM 74 C ILE A 6 -5.616 2.741 -3.580 1.00 0.00 C ATOM 75 O ILE A 6 -4.930 1.839 -3.090 1.00 0.00 O ATOM 76 CB ILE A 6 -6.777 4.392 -2.014 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.927 4.083 -0.756 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.161 4.953 -1.636 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.547 5.326 0.056 1.00 0.00 C ATOM 0 H ILE A 6 -7.497 2.132 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.617 3.439 -3.753 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.222 5.149 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.481 3.397 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.016 3.568 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.037 5.820 -0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.693 5.249 -2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.733 4.187 -1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.953 5.028 0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.965 6.004 -0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.452 5.830 0.394 1.00 0.00 H new ATOM 91 N LEU A 7 -5.232 3.417 -4.671 1.00 0.00 N ATOM 92 CA LEU A 7 -3.955 3.211 -5.365 1.00 0.00 C ATOM 93 C LEU A 7 -2.876 4.112 -4.735 1.00 0.00 C ATOM 94 O LEU A 7 -2.656 5.248 -5.159 1.00 0.00 O ATOM 95 CB LEU A 7 -4.175 3.437 -6.877 1.00 0.00 C ATOM 96 CG LEU A 7 -2.962 3.085 -7.766 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.616 1.587 -7.724 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.254 3.493 -9.217 1.00 0.00 C ATOM 0 H LEU A 7 -5.812 4.136 -5.104 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.590 2.190 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.029 2.841 -7.199 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.436 4.483 -7.040 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.105 3.633 -7.375 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.756 1.394 -8.366 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.377 1.297 -6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.469 1.007 -8.076 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.398 3.245 -9.844 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.134 2.958 -9.575 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.438 4.566 -9.263 1.00 0.00 H new ATOM 110 N LYS A 8 -2.225 3.599 -3.687 1.00 0.00 N ATOM 111 CA LYS A 8 -1.226 4.303 -2.866 1.00 0.00 C ATOM 112 C LYS A 8 0.170 3.713 -3.136 1.00 0.00 C ATOM 113 O LYS A 8 0.364 2.508 -2.974 1.00 0.00 O ATOM 114 CB LYS A 8 -1.669 4.169 -1.388 1.00 0.00 C ATOM 115 CG LYS A 8 -1.214 5.299 -0.451 1.00 0.00 C ATOM 116 CD LYS A 8 0.287 5.313 -0.139 1.00 0.00 C ATOM 117 CE LYS A 8 0.588 6.432 0.869 1.00 0.00 C ATOM 118 NZ LYS A 8 2.023 6.455 1.252 1.00 0.00 N ATOM 0 H LYS A 8 -2.384 2.642 -3.371 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.161 5.363 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.757 4.113 -1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.290 3.224 -0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.486 6.255 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.764 5.218 0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.594 4.350 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.858 5.469 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.311 7.394 0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.024 6.294 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.216 7.301 1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.248 5.604 1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.611 6.476 0.394 1.00 0.00 H new ATOM 132 N LYS A 9 1.137 4.515 -3.593 1.00 0.00 N ATOM 133 CA LYS A 9 2.477 4.017 -3.965 1.00 0.00 C ATOM 134 C LYS A 9 3.328 3.653 -2.733 1.00 0.00 C ATOM 135 O LYS A 9 3.093 4.141 -1.624 1.00 0.00 O ATOM 136 CB LYS A 9 3.187 5.060 -4.850 1.00 0.00 C ATOM 137 CG LYS A 9 4.205 4.446 -5.825 1.00 0.00 C ATOM 138 CD LYS A 9 4.770 5.511 -6.778 1.00 0.00 C ATOM 139 CE LYS A 9 5.606 4.898 -7.913 1.00 0.00 C ATOM 140 NZ LYS A 9 6.883 4.300 -7.436 1.00 0.00 N ATOM 0 H LYS A 9 1.021 5.521 -3.717 1.00 0.00 H new ATOM 0 HA LYS A 9 2.351 3.094 -4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.439 5.612 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.697 5.780 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.019 3.987 -5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.728 3.653 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.948 6.085 -7.205 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.387 6.210 -6.213 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.018 4.131 -8.417 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.826 5.668 -8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.404 3.903 -8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.461 5.034 -6.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.678 3.545 -6.751 1.00 0.00 H new ATOM 154 N CYS A 10 4.346 2.819 -2.940 1.00 0.00 N ATOM 155 CA CYS A 10 5.216 2.285 -1.875 1.00 0.00 C ATOM 156 C CYS A 10 6.563 1.718 -2.359 1.00 0.00 C ATOM 157 O CYS A 10 6.714 1.299 -3.509 1.00 0.00 O ATOM 158 CB CYS A 10 4.442 1.215 -1.080 1.00 0.00 C ATOM 159 SG CYS A 10 3.885 -0.223 -2.037 1.00 0.00 S ATOM 0 H CYS A 10 4.600 2.484 -3.869 1.00 0.00 H new ATOM 0 HA CYS A 10 5.479 3.134 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.076 0.864 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.571 1.686 -0.625 1.00 0.00 H new ATOM 164 N ARG A 11 7.535 1.697 -1.437 1.00 0.00 N ATOM 165 CA ARG A 11 8.828 1.003 -1.542 1.00 0.00 C ATOM 166 C ARG A 11 8.803 -0.275 -0.680 1.00 0.00 C ATOM 167 O ARG A 11 9.424 -1.278 -1.037 1.00 0.00 O ATOM 168 CB ARG A 11 9.986 1.900 -1.056 1.00 0.00 C ATOM 169 CG ARG A 11 10.273 3.162 -1.893 1.00 0.00 C ATOM 170 CD ARG A 11 9.287 4.331 -1.724 1.00 0.00 C ATOM 171 NE ARG A 11 9.108 4.711 -0.310 1.00 0.00 N ATOM 172 CZ ARG A 11 9.800 5.604 0.386 1.00 0.00 C ATOM 173 NH1 ARG A 11 10.813 6.274 -0.126 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.466 5.828 1.637 1.00 0.00 N ATOM 0 H ARG A 11 7.436 2.190 -0.550 1.00 0.00 H new ATOM 0 HA ARG A 11 8.989 0.754 -2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.772 2.210 -0.033 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.894 1.298 -1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.272 3.518 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.290 2.878 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.648 5.192 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.322 4.054 -2.149 1.00 0.00 H new ATOM 0 HE ARG A 11 8.363 4.229 0.193 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.093 6.115 -1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.317 6.952 0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.687 5.319 2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.985 6.510 2.189 1.00 0.00 H new ATOM 188 N ARG A 12 8.063 -0.231 0.441 1.00 0.00 N ATOM 189 CA ARG A 12 7.848 -1.318 1.409 1.00 0.00 C ATOM 190 C ARG A 12 6.587 -1.072 2.254 1.00 0.00 C ATOM 191 O ARG A 12 5.937 -0.036 2.123 1.00 0.00 O ATOM 192 CB ARG A 12 9.108 -1.513 2.283 1.00 0.00 C ATOM 193 CG ARG A 12 9.402 -0.309 3.198 1.00 0.00 C ATOM 194 CD ARG A 12 10.556 -0.603 4.162 1.00 0.00 C ATOM 195 NE ARG A 12 10.640 0.440 5.199 1.00 0.00 N ATOM 196 CZ ARG A 12 11.409 1.523 5.204 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.248 1.798 4.226 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.335 2.360 6.217 1.00 0.00 N ATOM 0 H ARG A 12 7.568 0.619 0.712 1.00 0.00 H new ATOM 0 HA ARG A 12 7.679 -2.245 0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.983 -2.405 2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.968 -1.689 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.649 0.560 2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.507 -0.056 3.767 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.409 -1.577 4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.495 -0.652 3.610 1.00 0.00 H new ATOM 0 HE ARG A 12 10.035 0.316 6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.324 1.168 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.821 2.641 4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.692 2.174 6.987 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.920 3.195 6.232 1.00 0.00 H new ATOM 212 N ASP A 13 6.246 -2.017 3.132 1.00 0.00 N ATOM 213 CA ASP A 13 4.989 -2.025 3.903 1.00 0.00 C ATOM 214 C ASP A 13 4.823 -0.798 4.820 1.00 0.00 C ATOM 215 O ASP A 13 3.701 -0.382 5.099 1.00 0.00 O ATOM 216 CB ASP A 13 4.911 -3.303 4.755 1.00 0.00 C ATOM 217 CG ASP A 13 5.111 -4.597 3.955 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.498 -4.730 2.873 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.890 -5.468 4.411 1.00 0.00 O ATOM 0 H ASP A 13 6.845 -2.817 3.335 1.00 0.00 H new ATOM 0 HA ASP A 13 4.180 -1.991 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.666 -3.252 5.539 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.940 -3.340 5.249 1.00 0.00 H new ATOM 224 N SER A 14 5.934 -0.193 5.256 1.00 0.00 N ATOM 225 CA SER A 14 5.964 1.027 6.080 1.00 0.00 C ATOM 226 C SER A 14 5.297 2.250 5.413 1.00 0.00 C ATOM 227 O SER A 14 4.899 3.188 6.109 1.00 0.00 O ATOM 228 CB SER A 14 7.425 1.393 6.402 1.00 0.00 C ATOM 229 OG SER A 14 8.188 0.285 6.871 1.00 0.00 O ATOM 0 H SER A 14 6.866 -0.547 5.040 1.00 0.00 H new ATOM 0 HA SER A 14 5.393 0.796 6.979 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.897 1.799 5.507 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.438 2.181 7.155 1.00 0.00 H new ATOM 0 HG SER A 14 8.833 0.592 7.541 1.00 0.00 H new ATOM 235 N ASP A 15 5.159 2.254 4.080 1.00 0.00 N ATOM 236 CA ASP A 15 4.489 3.320 3.321 1.00 0.00 C ATOM 237 C ASP A 15 2.966 3.114 3.205 1.00 0.00 C ATOM 238 O ASP A 15 2.252 4.030 2.791 1.00 0.00 O ATOM 239 CB ASP A 15 5.075 3.379 1.902 1.00 0.00 C ATOM 240 CG ASP A 15 6.578 3.670 1.840 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.061 4.613 2.509 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.266 3.002 1.033 1.00 0.00 O ATOM 0 H ASP A 15 5.516 1.504 3.488 1.00 0.00 H new ATOM 0 HA ASP A 15 4.660 4.248 3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.882 2.429 1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.547 4.147 1.337 1.00 0.00 H new ATOM 247 N CYS A 16 2.462 1.918 3.524 1.00 0.00 N ATOM 248 CA CYS A 16 1.080 1.505 3.255 1.00 0.00 C ATOM 249 C CYS A 16 0.099 1.775 4.416 1.00 0.00 C ATOM 250 O CYS A 16 0.461 1.587 5.585 1.00 0.00 O ATOM 251 CB CYS A 16 1.089 0.044 2.793 1.00 0.00 C ATOM 252 SG CYS A 16 1.885 -0.201 1.184 1.00 0.00 S ATOM 0 H CYS A 16 3.014 1.195 3.986 1.00 0.00 H new ATOM 0 HA CYS A 16 0.686 2.132 2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.603 -0.562 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.062 -0.318 2.740 1.00 0.00 H new ATOM 257 N PRO A 17 -1.140 2.224 4.104 1.00 0.00 N ATOM 258 CA PRO A 17 -2.091 2.721 5.093 1.00 0.00 C ATOM 259 C PRO A 17 -2.893 1.590 5.749 1.00 0.00 C ATOM 260 O PRO A 17 -3.202 0.581 5.115 1.00 0.00 O ATOM 261 CB PRO A 17 -2.988 3.672 4.300 1.00 0.00 C ATOM 262 CG PRO A 17 -3.088 2.994 2.937 1.00 0.00 C ATOM 263 CD PRO A 17 -1.668 2.467 2.759 1.00 0.00 C ATOM 0 HA PRO A 17 -1.594 3.216 5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.967 3.787 4.766 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.552 4.668 4.224 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.827 2.193 2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.368 3.694 2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.666 1.550 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.051 3.189 2.225 1.00 0.00 H new ATOM 271 N GLY A 18 -3.256 1.764 7.025 1.00 0.00 N ATOM 272 CA GLY A 18 -4.076 0.798 7.766 1.00 0.00 C ATOM 273 C GLY A 18 -3.394 -0.570 7.869 1.00 0.00 C ATOM 274 O GLY A 18 -2.284 -0.678 8.392 1.00 0.00 O ATOM 0 H GLY A 18 -2.989 2.581 7.574 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.273 1.182 8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.041 0.686 7.272 1.00 0.00 H new ATOM 278 N ALA A 19 -4.066 -1.609 7.363 1.00 0.00 N ATOM 279 CA ALA A 19 -3.554 -2.986 7.299 1.00 0.00 C ATOM 280 C ALA A 19 -2.907 -3.354 5.941 1.00 0.00 C ATOM 281 O ALA A 19 -2.567 -4.519 5.723 1.00 0.00 O ATOM 282 CB ALA A 19 -4.705 -3.936 7.662 1.00 0.00 C ATOM 0 H ALA A 19 -5.005 -1.516 6.976 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.738 -3.082 8.015 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.352 -4.967 7.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.058 -3.712 8.669 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.522 -3.805 6.953 1.00 0.00 H new ATOM 288 N CYS A 20 -2.755 -2.402 5.009 1.00 0.00 N ATOM 289 CA CYS A 20 -2.155 -2.655 3.689 1.00 0.00 C ATOM 290 C CYS A 20 -0.677 -3.085 3.768 1.00 0.00 C ATOM 291 O CYS A 20 0.077 -2.641 4.637 1.00 0.00 O ATOM 292 CB CYS A 20 -2.271 -1.411 2.795 1.00 0.00 C ATOM 293 SG CYS A 20 -3.919 -0.897 2.242 1.00 0.00 S ATOM 0 H CYS A 20 -3.045 -1.434 5.148 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.716 -3.484 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.825 -0.574 3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.661 -1.582 1.908 1.00 0.00 H new ATOM 298 N ILE A 21 -0.249 -3.888 2.791 1.00 0.00 N ATOM 299 CA ILE A 21 1.146 -4.282 2.524 1.00 0.00 C ATOM 300 C ILE A 21 1.557 -3.831 1.115 1.00 0.00 C ATOM 301 O ILE A 21 0.706 -3.658 0.242 1.00 0.00 O ATOM 302 CB ILE A 21 1.329 -5.811 2.702 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.334 -6.641 1.856 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.236 -6.168 4.198 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.687 -8.131 1.777 1.00 0.00 C ATOM 0 H ILE A 21 -0.899 -4.307 2.125 1.00 0.00 H new ATOM 0 HA ILE A 21 1.797 -3.788 3.246 1.00 0.00 H new ATOM 0 HB ILE A 21 2.319 -6.074 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.665 -6.535 2.279 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.298 -6.231 0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.365 -7.243 4.324 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.017 -5.642 4.747 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.260 -5.872 4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.054 -8.649 1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.673 -8.248 1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.694 -8.557 2.780 1.00 0.00 H new ATOM 317 N CYS A 22 2.849 -3.642 0.864 1.00 0.00 N ATOM 318 CA CYS A 22 3.355 -3.238 -0.453 1.00 0.00 C ATOM 319 C CYS A 22 3.408 -4.444 -1.407 1.00 0.00 C ATOM 320 O CYS A 22 3.880 -5.521 -1.028 1.00 0.00 O ATOM 321 CB CYS A 22 4.723 -2.563 -0.288 1.00 0.00 C ATOM 322 SG CYS A 22 5.304 -1.661 -1.752 1.00 0.00 S ATOM 0 H CYS A 22 3.579 -3.764 1.566 1.00 0.00 H new ATOM 0 HA CYS A 22 2.676 -2.514 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.673 -1.871 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.460 -3.324 -0.030 1.00 0.00 H new ATOM 327 N ARG A 23 2.888 -4.288 -2.629 1.00 0.00 N ATOM 328 CA ARG A 23 2.852 -5.338 -3.664 1.00 0.00 C ATOM 329 C ARG A 23 3.910 -5.100 -4.755 1.00 0.00 C ATOM 330 O ARG A 23 4.500 -4.019 -4.845 1.00 0.00 O ATOM 331 CB ARG A 23 1.432 -5.461 -4.256 1.00 0.00 C ATOM 332 CG ARG A 23 0.283 -5.541 -3.227 1.00 0.00 C ATOM 333 CD ARG A 23 0.479 -6.520 -2.059 1.00 0.00 C ATOM 334 NE ARG A 23 0.733 -7.901 -2.511 1.00 0.00 N ATOM 335 CZ ARG A 23 1.745 -8.696 -2.171 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.763 -8.292 -1.436 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.747 -9.943 -2.586 1.00 0.00 N ATOM 0 H ARG A 23 2.470 -3.410 -2.937 1.00 0.00 H new ATOM 0 HA ARG A 23 3.103 -6.288 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.254 -4.605 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.396 -6.351 -4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.124 -4.545 -2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.630 -5.817 -3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.314 -6.184 -1.445 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.408 -6.507 -1.426 1.00 0.00 H new ATOM 0 HE ARG A 23 0.052 -8.293 -3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.799 -7.330 -1.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.514 -8.942 -1.203 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.979 -10.290 -3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.516 -10.563 -2.333 1.00 0.00 H new ATOM 351 N GLY A 24 4.148 -6.108 -5.605 1.00 0.00 N ATOM 352 CA GLY A 24 5.257 -6.142 -6.580 1.00 0.00 C ATOM 353 C GLY A 24 5.170 -5.108 -7.711 1.00 0.00 C ATOM 354 O GLY A 24 6.183 -4.814 -8.344 1.00 0.00 O ATOM 0 H GLY A 24 3.564 -6.944 -5.638 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.194 -5.992 -6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.299 -7.137 -7.023 1.00 0.00 H new ATOM 358 N ASN A 25 3.992 -4.520 -7.935 1.00 0.00 N ATOM 359 CA ASN A 25 3.784 -3.389 -8.853 1.00 0.00 C ATOM 360 C ASN A 25 4.252 -2.022 -8.292 1.00 0.00 C ATOM 361 O ASN A 25 4.253 -1.032 -9.028 1.00 0.00 O ATOM 362 CB ASN A 25 2.300 -3.346 -9.270 1.00 0.00 C ATOM 363 CG ASN A 25 1.327 -2.959 -8.155 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.653 -2.950 -6.974 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.094 -2.633 -8.501 1.00 0.00 N ATOM 0 H ASN A 25 3.134 -4.822 -7.474 1.00 0.00 H new ATOM 0 HA ASN A 25 4.416 -3.561 -9.724 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.189 -2.637 -10.091 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.017 -4.326 -9.654 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.585 -2.374 -7.785 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.179 -2.640 -9.484 1.00 0.00 H new ATOM 372 N GLY A 26 4.635 -1.950 -7.008 1.00 0.00 N ATOM 373 CA GLY A 26 5.059 -0.720 -6.319 1.00 0.00 C ATOM 374 C GLY A 26 3.919 0.042 -5.636 1.00 0.00 C ATOM 375 O GLY A 26 4.091 1.215 -5.309 1.00 0.00 O ATOM 0 H GLY A 26 4.659 -2.770 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.809 -0.976 -5.571 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.541 -0.060 -7.041 1.00 0.00 H new ATOM 379 N TYR A 27 2.758 -0.592 -5.433 1.00 0.00 N ATOM 380 CA TYR A 27 1.582 -0.008 -4.772 1.00 0.00 C ATOM 381 C TYR A 27 1.001 -0.924 -3.678 1.00 0.00 C ATOM 382 O TYR A 27 1.228 -2.134 -3.653 1.00 0.00 O ATOM 383 CB TYR A 27 0.516 0.361 -5.819 1.00 0.00 C ATOM 384 CG TYR A 27 0.879 1.544 -6.694 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.785 1.399 -7.763 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.322 2.806 -6.423 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.166 2.516 -8.527 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.691 3.929 -7.186 1.00 0.00 C ATOM 389 CZ TYR A 27 1.615 3.786 -8.246 1.00 0.00 C ATOM 390 OH TYR A 27 1.985 4.867 -8.987 1.00 0.00 O ATOM 0 H TYR A 27 2.605 -1.555 -5.733 1.00 0.00 H new ATOM 0 HA TYR A 27 1.908 0.900 -4.265 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.336 -0.505 -6.456 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.420 0.579 -5.305 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.189 0.425 -7.997 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.395 2.914 -5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.880 2.403 -9.329 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.269 4.898 -6.962 1.00 0.00 H new ATOM 0 HH TYR A 27 1.513 5.662 -8.664 1.00 0.00 H new ATOM 400 N CYS A 28 0.269 -0.326 -2.739 1.00 0.00 N ATOM 401 CA CYS A 28 -0.294 -0.987 -1.558 1.00 0.00 C ATOM 402 C CYS A 28 -1.531 -1.844 -1.884 1.00 0.00 C ATOM 403 O CYS A 28 -2.380 -1.452 -2.690 1.00 0.00 O ATOM 404 CB CYS A 28 -0.623 0.098 -0.524 1.00 0.00 C ATOM 405 SG CYS A 28 0.830 1.057 -0.026 1.00 0.00 S ATOM 0 H CYS A 28 0.042 0.668 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 28 0.442 -1.685 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.373 0.772 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.064 -0.368 0.357 1.00 0.00 H new ATOM 410 N GLY A 29 -1.643 -3.004 -1.228 1.00 0.00 N ATOM 411 CA GLY A 29 -2.776 -3.934 -1.330 1.00 0.00 C ATOM 412 C GLY A 29 -2.914 -4.860 -0.120 1.00 0.00 C ATOM 413 O GLY A 29 -2.279 -4.665 0.913 1.00 0.00 O ATOM 0 H GLY A 29 -0.921 -3.334 -0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.696 -3.362 -1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.660 -4.539 -2.229 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.752 -5.880 -0.229 1.00 0.00 N TER 420 NH2 A 30