USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 388 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 10 CYS SG : rot 175:sc= 0.158 USER MOD Set 1.2: A 56 CYS SG : rot 105:sc= -0.459 USER MOD Set 1.3: A 58 SER OG : rot 180:sc= 1 USER MOD Set 1.4: A 59 CYS SG : rot 93:sc= -1.14! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 CYS SG : rot -150:sc= -1.07 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0.0129 K(o=0.013,f=-3.5!) USER MOD Single : A 39 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.2) USER MOD Single : A 40 LYS NZ :NH3+ 140:sc= 1.32 (180deg=0.949) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -107:sc= 0.102 (180deg=-0.0531) USER MOD Single : A 53 MET CE :methyl -157:sc= -0.359 (180deg=-1.71) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0171 USER MOD Single : A 61 LYS NZ :NH3+ 155:sc= -0.177 (180deg=-0.765) USER MOD Single : A 62 SER OG : rot 82:sc= 1.23 USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= -0.033 (180deg=-0.229) USER MOD Single : A 66 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0128) USER MOD Single : A 67 LYS NZ :NH3+ 170:sc= 1.12 (180deg=1.03) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.288 -0.231 -5.690 1.00 0.00 N ATOM 109 CA LYS A 8 -15.165 -0.091 -4.779 1.00 0.00 C ATOM 110 C LYS A 8 -13.939 0.482 -5.485 1.00 0.00 C ATOM 111 O LYS A 8 -13.077 -0.254 -5.971 1.00 0.00 O ATOM 112 CB LYS A 8 -14.821 -1.431 -4.117 1.00 0.00 C ATOM 113 CG LYS A 8 -15.328 -1.570 -2.686 1.00 0.00 C ATOM 114 CD LYS A 8 -16.850 -1.614 -2.604 1.00 0.00 C ATOM 115 CE LYS A 8 -17.407 -2.897 -3.198 1.00 0.00 C ATOM 116 NZ LYS A 8 -18.883 -2.982 -3.050 1.00 0.00 N ATOM 0 HA LYS A 8 -15.466 0.612 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.239 -2.238 -4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.738 -1.558 -4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.918 -2.479 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.960 -0.734 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -17.161 -1.530 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -17.268 -0.757 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.145 -2.952 -4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.943 -3.754 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.223 -3.872 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.133 -2.956 -2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.328 -2.178 -3.538 1.00 0.00 H new ATOM 130 N ARG A 9 -13.890 1.803 -5.558 1.00 0.00 N ATOM 131 CA ARG A 9 -12.734 2.513 -6.094 1.00 0.00 C ATOM 132 C ARG A 9 -11.704 2.736 -4.987 1.00 0.00 C ATOM 133 O ARG A 9 -11.919 2.321 -3.844 1.00 0.00 O ATOM 134 CB ARG A 9 -13.174 3.857 -6.706 1.00 0.00 C ATOM 135 CG ARG A 9 -14.201 4.634 -5.878 1.00 0.00 C ATOM 136 CD ARG A 9 -13.644 5.071 -4.533 1.00 0.00 C ATOM 137 NE ARG A 9 -14.623 5.794 -3.727 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.002 5.419 -2.502 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.531 4.305 -1.965 1.00 0.00 N ATOM 140 NH2 ARG A 9 -15.851 6.166 -1.809 1.00 0.00 N ATOM 0 H ARG A 9 -14.647 2.413 -5.249 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.277 1.912 -6.880 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.292 4.483 -6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.592 3.670 -7.695 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.526 5.512 -6.437 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.082 4.012 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.303 4.194 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.772 5.705 -4.694 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.043 6.635 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.874 3.726 -2.487 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.825 4.026 -1.029 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.216 7.029 -2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.139 5.877 -0.874 1.00 0.00 H new ATOM 154 N CYS A 10 -10.596 3.392 -5.319 1.00 0.00 N ATOM 155 CA CYS A 10 -9.637 3.814 -4.305 1.00 0.00 C ATOM 156 C CYS A 10 -10.322 4.770 -3.340 1.00 0.00 C ATOM 157 O CYS A 10 -10.724 5.866 -3.732 1.00 0.00 O ATOM 158 CB CYS A 10 -8.432 4.512 -4.945 1.00 0.00 C ATOM 159 SG CYS A 10 -7.199 5.108 -3.764 1.00 0.00 S ATOM 0 H CYS A 10 -10.342 3.641 -6.275 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.280 2.932 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.951 3.819 -5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.788 5.355 -5.536 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.173 5.579 -4.408 1.00 0.00 H new ATOM 165 N GLU A 11 -10.458 4.353 -2.089 1.00 0.00 N ATOM 166 CA GLU A 11 -11.204 5.130 -1.101 1.00 0.00 C ATOM 167 C GLU A 11 -10.563 6.494 -0.848 1.00 0.00 C ATOM 168 O GLU A 11 -11.192 7.390 -0.285 1.00 0.00 O ATOM 169 CB GLU A 11 -11.325 4.344 0.207 1.00 0.00 C ATOM 170 CG GLU A 11 -12.070 3.027 0.050 1.00 0.00 C ATOM 171 CD GLU A 11 -12.351 2.342 1.372 1.00 0.00 C ATOM 172 OE1 GLU A 11 -13.372 2.672 2.013 1.00 0.00 O ATOM 173 OE2 GLU A 11 -11.575 1.452 1.760 1.00 0.00 O ATOM 0 H GLU A 11 -10.063 3.483 -1.732 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.201 5.309 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.327 4.145 0.597 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.839 4.959 0.946 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.013 3.209 -0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.485 2.359 -0.582 1.00 0.00 H new ATOM 180 N VAL A 12 -9.322 6.653 -1.293 1.00 0.00 N ATOM 181 CA VAL A 12 -8.588 7.890 -1.087 1.00 0.00 C ATOM 182 C VAL A 12 -8.989 8.960 -2.106 1.00 0.00 C ATOM 183 O VAL A 12 -9.535 10.000 -1.739 1.00 0.00 O ATOM 184 CB VAL A 12 -7.064 7.657 -1.170 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.306 8.945 -0.865 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.643 6.546 -0.221 1.00 0.00 C ATOM 0 H VAL A 12 -8.804 5.936 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.843 8.242 -0.088 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.817 7.351 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.234 8.760 -0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.585 9.711 -1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.556 9.285 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.566 6.395 -0.293 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.904 6.822 0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.157 5.623 -0.490 1.00 0.00 H new ATOM 196 N CYS A 13 -8.733 8.700 -3.388 1.00 0.00 N ATOM 197 CA CYS A 13 -8.926 9.728 -4.414 1.00 0.00 C ATOM 198 C CYS A 13 -9.930 9.305 -5.485 1.00 0.00 C ATOM 199 O CYS A 13 -10.117 10.010 -6.478 1.00 0.00 O ATOM 200 CB CYS A 13 -7.589 10.072 -5.079 1.00 0.00 C ATOM 201 SG CYS A 13 -6.373 10.819 -3.969 1.00 0.00 S ATOM 0 H CYS A 13 -8.397 7.803 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.330 10.605 -3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.164 9.163 -5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.774 10.755 -5.908 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.600 11.616 -4.645 1.00 0.00 H new ATOM 207 N GLY A 14 -10.578 8.168 -5.288 1.00 0.00 N ATOM 208 CA GLY A 14 -11.515 7.679 -6.282 1.00 0.00 C ATOM 209 C GLY A 14 -10.810 7.172 -7.523 1.00 0.00 C ATOM 210 O GLY A 14 -11.379 7.168 -8.612 1.00 0.00 O ATOM 0 H GLY A 14 -10.475 7.576 -4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.114 6.877 -5.852 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.203 8.479 -6.557 1.00 0.00 H new ATOM 214 N LYS A 15 -9.562 6.759 -7.350 1.00 0.00 N ATOM 215 CA LYS A 15 -8.767 6.223 -8.448 1.00 0.00 C ATOM 216 C LYS A 15 -9.229 4.810 -8.788 1.00 0.00 C ATOM 217 O LYS A 15 -9.875 4.148 -7.967 1.00 0.00 O ATOM 218 CB LYS A 15 -7.284 6.203 -8.062 1.00 0.00 C ATOM 219 CG LYS A 15 -6.745 7.541 -7.569 1.00 0.00 C ATOM 220 CD LYS A 15 -6.625 8.561 -8.686 1.00 0.00 C ATOM 221 CE LYS A 15 -5.602 8.131 -9.722 1.00 0.00 C ATOM 222 NZ LYS A 15 -5.356 9.200 -10.717 1.00 0.00 N ATOM 0 H LYS A 15 -9.075 6.785 -6.454 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.900 6.862 -9.321 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.134 5.455 -7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.700 5.886 -8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.403 7.931 -6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.767 7.390 -7.112 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.595 8.695 -9.164 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.339 9.527 -8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.667 7.872 -9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.953 7.233 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.653 8.874 -11.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.244 9.429 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.998 10.049 -10.234 1.00 0.00 H new ATOM 236 N ALA A 16 -8.890 4.344 -9.980 1.00 0.00 N ATOM 237 CA ALA A 16 -9.285 3.010 -10.407 1.00 0.00 C ATOM 238 C ALA A 16 -8.211 1.985 -10.055 1.00 0.00 C ATOM 239 O ALA A 16 -7.013 2.282 -10.100 1.00 0.00 O ATOM 240 CB ALA A 16 -9.579 2.996 -11.899 1.00 0.00 C ATOM 0 H ALA A 16 -8.345 4.866 -10.666 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.196 2.736 -9.875 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.873 1.991 -12.203 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.389 3.692 -12.117 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.686 3.294 -12.449 1.00 0.00 H new ATOM 246 N PRO A 17 -8.630 0.767 -9.682 1.00 0.00 N ATOM 247 CA PRO A 17 -7.719 -0.297 -9.295 1.00 0.00 C ATOM 248 C PRO A 17 -7.259 -1.154 -10.474 1.00 0.00 C ATOM 249 O PRO A 17 -8.051 -1.511 -11.352 1.00 0.00 O ATOM 250 CB PRO A 17 -8.564 -1.114 -8.326 1.00 0.00 C ATOM 251 CG PRO A 17 -9.977 -0.943 -8.787 1.00 0.00 C ATOM 252 CD PRO A 17 -10.037 0.339 -9.583 1.00 0.00 C ATOM 0 HA PRO A 17 -6.791 0.087 -8.872 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.271 -2.164 -8.339 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.440 -0.761 -7.302 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.287 -1.790 -9.399 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.656 -0.899 -7.936 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.474 0.176 -10.568 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.648 1.090 -9.083 1.00 0.00 H new ATOM 260 N ARG A 18 -5.968 -1.464 -10.495 1.00 0.00 N ATOM 261 CA ARG A 18 -5.398 -2.375 -11.482 1.00 0.00 C ATOM 262 C ARG A 18 -4.263 -3.165 -10.850 1.00 0.00 C ATOM 263 O ARG A 18 -3.270 -2.584 -10.413 1.00 0.00 O ATOM 264 CB ARG A 18 -4.871 -1.626 -12.712 1.00 0.00 C ATOM 265 CG ARG A 18 -5.944 -0.908 -13.510 1.00 0.00 C ATOM 266 CD ARG A 18 -5.397 -0.358 -14.816 1.00 0.00 C ATOM 267 NE ARG A 18 -4.218 0.485 -14.612 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.114 1.738 -15.046 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.128 2.308 -15.682 1.00 0.00 N ATOM 270 NH2 ARG A 18 -2.996 2.417 -14.833 1.00 0.00 N ATOM 0 H ARG A 18 -5.288 -1.093 -9.831 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.191 -3.047 -11.811 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.126 -0.899 -12.389 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.362 -2.335 -13.365 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.764 -1.595 -13.719 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.356 -0.093 -12.915 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.139 -1.186 -15.477 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.173 0.221 -15.317 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.427 0.087 -14.106 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.990 1.786 -15.839 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.046 3.269 -16.014 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.219 1.978 -14.338 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.912 3.378 -15.164 1.00 0.00 H new ATOM 560 N PRO A 36 -9.509 -8.526 -4.974 1.00 0.00 N ATOM 561 CA PRO A 36 -8.140 -8.890 -5.367 1.00 0.00 C ATOM 562 C PRO A 36 -7.496 -7.837 -6.272 1.00 0.00 C ATOM 563 O PRO A 36 -6.319 -7.922 -6.606 1.00 0.00 O ATOM 564 CB PRO A 36 -8.316 -10.211 -6.134 1.00 0.00 C ATOM 565 CG PRO A 36 -9.749 -10.602 -5.958 1.00 0.00 C ATOM 566 CD PRO A 36 -10.501 -9.332 -5.694 1.00 0.00 C ATOM 0 HA PRO A 36 -7.483 -8.970 -4.501 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.073 -10.085 -7.189 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.651 -10.981 -5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.129 -11.101 -6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.863 -11.301 -5.129 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.823 -8.851 -6.617 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.396 -9.506 -5.096 1.00 0.00 H new ATOM 574 N ASN A 37 -8.282 -6.848 -6.673 1.00 0.00 N ATOM 575 CA ASN A 37 -7.788 -5.781 -7.533 1.00 0.00 C ATOM 576 C ASN A 37 -7.428 -4.556 -6.696 1.00 0.00 C ATOM 577 O ASN A 37 -6.884 -3.575 -7.199 1.00 0.00 O ATOM 578 CB ASN A 37 -8.852 -5.423 -8.567 1.00 0.00 C ATOM 579 CG ASN A 37 -8.311 -4.634 -9.740 1.00 0.00 C ATOM 580 OD1 ASN A 37 -7.146 -4.768 -10.116 1.00 0.00 O ATOM 581 ND2 ASN A 37 -9.165 -3.824 -10.339 1.00 0.00 N ATOM 0 H ASN A 37 -9.265 -6.762 -6.417 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.891 -6.122 -8.050 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.311 -6.340 -8.937 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.639 -4.845 -8.082 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.868 -3.278 -11.148 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.121 -3.745 -9.993 1.00 0.00 H new ATOM 588 N LEU A 38 -7.733 -4.629 -5.408 1.00 0.00 N ATOM 589 CA LEU A 38 -7.438 -3.545 -4.482 1.00 0.00 C ATOM 590 C LEU A 38 -6.442 -3.995 -3.431 1.00 0.00 C ATOM 591 O LEU A 38 -6.557 -5.091 -2.880 1.00 0.00 O ATOM 592 CB LEU A 38 -8.719 -3.061 -3.798 1.00 0.00 C ATOM 593 CG LEU A 38 -9.599 -2.143 -4.643 1.00 0.00 C ATOM 594 CD1 LEU A 38 -10.955 -1.946 -3.984 1.00 0.00 C ATOM 595 CD2 LEU A 38 -8.917 -0.799 -4.847 1.00 0.00 C ATOM 0 H LEU A 38 -8.188 -5.434 -4.978 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.005 -2.724 -5.053 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.306 -3.931 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.447 -2.536 -2.882 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.751 -2.613 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.568 -1.289 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.451 -2.911 -3.878 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -10.820 -1.497 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.556 -0.155 -5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.740 -0.330 -3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.965 -0.948 -5.357 1.00 0.00 H new ATOM 607 N GLN A 39 -5.469 -3.150 -3.159 1.00 0.00 N ATOM 608 CA GLN A 39 -4.535 -3.395 -2.081 1.00 0.00 C ATOM 609 C GLN A 39 -5.102 -2.858 -0.791 1.00 0.00 C ATOM 610 O GLN A 39 -5.233 -1.648 -0.609 1.00 0.00 O ATOM 611 CB GLN A 39 -3.185 -2.740 -2.350 1.00 0.00 C ATOM 612 CG GLN A 39 -2.184 -3.647 -3.041 1.00 0.00 C ATOM 613 CD GLN A 39 -1.734 -4.785 -2.141 1.00 0.00 C ATOM 614 OE1 GLN A 39 -0.779 -4.651 -1.379 1.00 0.00 O ATOM 615 NE2 GLN A 39 -2.404 -5.923 -2.233 1.00 0.00 N ATOM 0 H GLN A 39 -5.305 -2.284 -3.672 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.382 -4.472 -2.007 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.339 -1.853 -2.964 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.761 -2.403 -1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.630 -4.056 -3.947 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.317 -3.063 -3.348 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.192 -6.000 -2.876 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.132 -6.723 -1.661 1.00 0.00 H new ATOM 624 N LYS A 40 -5.474 -3.759 0.090 1.00 0.00 N ATOM 625 CA LYS A 40 -5.958 -3.361 1.385 1.00 0.00 C ATOM 626 C LYS A 40 -4.763 -3.079 2.268 1.00 0.00 C ATOM 627 O LYS A 40 -4.023 -3.989 2.651 1.00 0.00 O ATOM 628 CB LYS A 40 -6.847 -4.438 2.010 1.00 0.00 C ATOM 629 CG LYS A 40 -8.183 -4.643 1.301 1.00 0.00 C ATOM 630 CD LYS A 40 -8.035 -5.310 -0.065 1.00 0.00 C ATOM 631 CE LYS A 40 -7.360 -6.672 0.028 1.00 0.00 C ATOM 632 NZ LYS A 40 -7.095 -7.257 -1.319 1.00 0.00 N ATOM 0 H LYS A 40 -5.450 -4.766 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.572 -2.467 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.303 -5.383 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.038 -4.175 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.832 -5.253 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.675 -3.678 1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.019 -5.425 -0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.454 -4.663 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.421 -6.575 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.991 -7.351 0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.163 -7.719 -1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.830 -7.958 -1.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.107 -6.502 -2.034 1.00 0.00 H new ATOM 646 N VAL A 41 -4.561 -1.818 2.560 1.00 0.00 N ATOM 647 CA VAL A 41 -3.376 -1.390 3.280 1.00 0.00 C ATOM 648 C VAL A 41 -3.734 -0.546 4.494 1.00 0.00 C ATOM 649 O VAL A 41 -4.860 -0.070 4.630 1.00 0.00 O ATOM 650 CB VAL A 41 -2.414 -0.586 2.376 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.886 -1.453 1.239 1.00 0.00 C ATOM 652 CG2 VAL A 41 -3.101 0.655 1.826 1.00 0.00 C ATOM 0 H VAL A 41 -5.201 -1.064 2.311 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.875 -2.300 3.610 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.567 -0.268 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.211 -0.865 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.348 -2.306 1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.721 -1.808 0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.405 1.205 1.193 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.970 0.359 1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.420 1.290 2.652 1.00 0.00 H new ATOM 662 N ARG A 42 -2.756 -0.368 5.367 1.00 0.00 N ATOM 663 CA ARG A 42 -2.926 0.438 6.560 1.00 0.00 C ATOM 664 C ARG A 42 -2.209 1.764 6.360 1.00 0.00 C ATOM 665 O ARG A 42 -1.016 1.779 6.053 1.00 0.00 O ATOM 666 CB ARG A 42 -2.350 -0.272 7.799 1.00 0.00 C ATOM 667 CG ARG A 42 -2.889 -1.676 8.050 1.00 0.00 C ATOM 668 CD ARG A 42 -2.206 -2.705 7.163 1.00 0.00 C ATOM 669 NE ARG A 42 -2.637 -4.071 7.458 1.00 0.00 N ATOM 670 CZ ARG A 42 -2.778 -5.023 6.536 1.00 0.00 C ATOM 671 NH1 ARG A 42 -2.539 -4.757 5.259 1.00 0.00 N ATOM 672 NH2 ARG A 42 -3.161 -6.239 6.893 1.00 0.00 N ATOM 0 H ARG A 42 -1.827 -0.777 5.268 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.991 0.598 6.726 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.267 -0.329 7.695 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.554 0.341 8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.741 -1.941 9.097 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.963 -1.692 7.866 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.418 -2.478 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.126 -2.632 7.292 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.842 -4.310 8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.246 -3.821 4.979 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.648 -5.489 4.557 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.348 -6.447 7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.269 -6.967 6.187 1.00 0.00 H new ATOM 686 N VAL A 43 -2.921 2.865 6.516 1.00 0.00 N ATOM 687 CA VAL A 43 -2.321 4.179 6.343 1.00 0.00 C ATOM 688 C VAL A 43 -2.165 4.868 7.689 1.00 0.00 C ATOM 689 O VAL A 43 -2.913 4.591 8.635 1.00 0.00 O ATOM 690 CB VAL A 43 -3.139 5.079 5.388 1.00 0.00 C ATOM 691 CG1 VAL A 43 -3.290 4.420 4.023 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.503 5.416 5.974 1.00 0.00 C ATOM 0 H VAL A 43 -3.911 2.878 6.761 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.341 4.025 5.891 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.590 6.013 5.263 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.869 5.070 3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.304 4.251 3.589 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.805 3.466 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.052 6.050 5.277 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.062 4.496 6.146 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.373 5.944 6.919 1.00 0.00 H new ATOM 702 N VAL A 44 -1.186 5.748 7.775 1.00 0.00 N ATOM 703 CA VAL A 44 -0.876 6.425 9.021 1.00 0.00 C ATOM 704 C VAL A 44 -1.557 7.782 9.079 1.00 0.00 C ATOM 705 O VAL A 44 -1.221 8.690 8.320 1.00 0.00 O ATOM 706 CB VAL A 44 0.646 6.609 9.203 1.00 0.00 C ATOM 707 CG1 VAL A 44 0.952 7.284 10.532 1.00 0.00 C ATOM 708 CG2 VAL A 44 1.360 5.268 9.104 1.00 0.00 C ATOM 0 H VAL A 44 -0.588 6.012 6.992 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.249 5.796 9.830 1.00 0.00 H new ATOM 0 HB VAL A 44 1.012 7.253 8.403 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.030 7.404 10.640 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.473 8.263 10.562 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.572 6.670 11.348 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.432 5.416 9.235 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.989 4.600 9.881 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.171 4.827 8.125 1.00 0.00 H new ATOM 718 N LEU A 45 -2.527 7.906 9.965 1.00 0.00 N ATOM 719 CA LEU A 45 -3.192 9.174 10.183 1.00 0.00 C ATOM 720 C LEU A 45 -2.251 10.133 10.895 1.00 0.00 C ATOM 721 O LEU A 45 -1.451 9.711 11.731 1.00 0.00 O ATOM 722 CB LEU A 45 -4.460 8.979 11.019 1.00 0.00 C ATOM 723 CG LEU A 45 -5.548 8.118 10.368 1.00 0.00 C ATOM 724 CD1 LEU A 45 -6.740 7.972 11.301 1.00 0.00 C ATOM 725 CD2 LEU A 45 -5.981 8.723 9.041 1.00 0.00 C ATOM 0 H LEU A 45 -2.872 7.142 10.546 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.472 9.591 9.216 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.182 8.526 11.970 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.881 9.959 11.244 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.136 7.127 10.177 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.503 7.358 10.823 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.420 7.497 12.228 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.152 8.957 11.521 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.754 8.099 8.592 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.376 9.725 9.209 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.124 8.779 8.370 1.00 0.00 H new ATOM 737 N PRO A 46 -2.329 11.436 10.579 1.00 0.00 N ATOM 738 CA PRO A 46 -1.481 12.458 11.210 1.00 0.00 C ATOM 739 C PRO A 46 -1.674 12.519 12.725 1.00 0.00 C ATOM 740 O PRO A 46 -0.857 13.088 13.449 1.00 0.00 O ATOM 741 CB PRO A 46 -1.941 13.763 10.555 1.00 0.00 C ATOM 742 CG PRO A 46 -2.589 13.346 9.279 1.00 0.00 C ATOM 743 CD PRO A 46 -3.224 12.017 9.563 1.00 0.00 C ATOM 0 HA PRO A 46 -0.421 12.250 11.068 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.640 14.301 11.195 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.099 14.430 10.371 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.333 14.076 8.961 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.857 13.267 8.475 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.242 12.127 9.937 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.278 11.396 8.669 1.00 0.00 H new ATOM 751 N ASP A 47 -2.756 11.905 13.196 1.00 0.00 N ATOM 752 CA ASP A 47 -3.060 11.854 14.621 1.00 0.00 C ATOM 753 C ASP A 47 -2.326 10.681 15.274 1.00 0.00 C ATOM 754 O ASP A 47 -2.459 10.428 16.469 1.00 0.00 O ATOM 755 CB ASP A 47 -4.576 11.724 14.828 1.00 0.00 C ATOM 756 CG ASP A 47 -4.997 11.992 16.261 1.00 0.00 C ATOM 757 OD1 ASP A 47 -5.101 13.178 16.640 1.00 0.00 O ATOM 758 OD2 ASP A 47 -5.237 11.022 17.011 1.00 0.00 O ATOM 0 H ASP A 47 -3.441 11.433 12.606 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.722 12.777 15.091 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.090 12.421 14.166 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.893 10.721 14.542 1.00 0.00 H new ATOM 763 N GLY A 48 -1.543 9.966 14.474 1.00 0.00 N ATOM 764 CA GLY A 48 -0.779 8.845 14.984 1.00 0.00 C ATOM 765 C GLY A 48 -1.619 7.594 15.128 1.00 0.00 C ATOM 766 O GLY A 48 -1.415 6.800 16.047 1.00 0.00 O ATOM 0 H GLY A 48 -1.424 10.145 13.477 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.057 8.643 14.314 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.355 9.108 15.953 1.00 0.00 H new ATOM 770 N THR A 49 -2.568 7.419 14.221 1.00 0.00 N ATOM 771 CA THR A 49 -3.455 6.270 14.258 1.00 0.00 C ATOM 772 C THR A 49 -3.328 5.464 12.973 1.00 0.00 C ATOM 773 O THR A 49 -3.044 6.019 11.911 1.00 0.00 O ATOM 774 CB THR A 49 -4.920 6.713 14.433 1.00 0.00 C ATOM 775 OG1 THR A 49 -4.962 8.036 14.988 1.00 0.00 O ATOM 776 CG2 THR A 49 -5.672 5.751 15.346 1.00 0.00 C ATOM 0 H THR A 49 -2.743 8.061 13.448 1.00 0.00 H new ATOM 0 HA THR A 49 -3.166 5.652 15.108 1.00 0.00 H new ATOM 0 HB THR A 49 -5.401 6.709 13.455 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.895 8.316 15.097 1.00 0.00 H new ATOM 0 HG21 THR A 49 -6.704 6.084 15.455 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.657 4.751 14.912 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.193 5.729 16.325 1.00 0.00 H new ATOM 784 N ILE A 50 -3.527 4.161 13.070 1.00 0.00 N ATOM 785 CA ILE A 50 -3.456 3.290 11.907 1.00 0.00 C ATOM 786 C ILE A 50 -4.854 3.002 11.381 1.00 0.00 C ATOM 787 O ILE A 50 -5.689 2.423 12.083 1.00 0.00 O ATOM 788 CB ILE A 50 -2.743 1.958 12.233 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.314 2.229 12.712 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.737 1.039 11.019 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.528 0.975 13.040 1.00 0.00 C ATOM 0 H ILE A 50 -3.740 3.681 13.944 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.875 3.809 11.145 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.290 1.458 13.032 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.783 2.788 11.941 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.352 2.864 13.597 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.230 0.107 11.270 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.763 0.825 10.720 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.213 1.526 10.196 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.473 1.250 13.372 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.035 0.425 13.833 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.457 0.348 12.152 1.00 0.00 H new ATOM 803 N LYS A 51 -5.109 3.412 10.152 1.00 0.00 N ATOM 804 CA LYS A 51 -6.416 3.235 9.539 1.00 0.00 C ATOM 805 C LYS A 51 -6.278 2.475 8.232 1.00 0.00 C ATOM 806 O LYS A 51 -5.514 2.860 7.351 1.00 0.00 O ATOM 807 CB LYS A 51 -7.072 4.604 9.324 1.00 0.00 C ATOM 808 CG LYS A 51 -8.475 4.569 8.740 1.00 0.00 C ATOM 809 CD LYS A 51 -9.140 5.931 8.873 1.00 0.00 C ATOM 810 CE LYS A 51 -10.545 5.954 8.284 1.00 0.00 C ATOM 811 NZ LYS A 51 -10.535 5.896 6.797 1.00 0.00 N ATOM 0 H LYS A 51 -4.424 3.873 9.554 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.056 2.650 10.199 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.108 5.125 10.281 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.436 5.193 8.663 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.431 4.280 7.690 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.071 3.815 9.254 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.186 6.208 9.926 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.527 6.681 8.373 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.114 5.110 8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.057 6.861 8.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.789 6.828 6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.585 5.631 6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.224 5.188 6.473 1.00 0.00 H new ATOM 825 N ARG A 52 -7.004 1.384 8.118 1.00 0.00 N ATOM 826 CA ARG A 52 -6.896 0.526 6.943 1.00 0.00 C ATOM 827 C ARG A 52 -7.999 0.829 5.940 1.00 0.00 C ATOM 828 O ARG A 52 -9.160 1.021 6.308 1.00 0.00 O ATOM 829 CB ARG A 52 -6.892 -0.961 7.332 1.00 0.00 C ATOM 830 CG ARG A 52 -7.670 -1.288 8.597 1.00 0.00 C ATOM 831 CD ARG A 52 -9.178 -1.234 8.390 1.00 0.00 C ATOM 832 NE ARG A 52 -9.901 -1.470 9.639 1.00 0.00 N ATOM 833 CZ ARG A 52 -11.221 -1.360 9.775 1.00 0.00 C ATOM 834 NH1 ARG A 52 -11.984 -1.076 8.727 1.00 0.00 N ATOM 835 NH2 ARG A 52 -11.776 -1.545 10.969 1.00 0.00 N ATOM 0 H ARG A 52 -7.674 1.065 8.818 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.941 0.742 6.464 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.307 -1.540 6.507 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.860 -1.286 7.462 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -7.390 -2.283 8.944 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -7.390 -0.586 9.383 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -9.456 -0.260 7.986 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -9.472 -1.981 7.652 1.00 0.00 H new ATOM 0 HE ARG A 52 -9.358 -1.737 10.460 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -11.560 -0.940 7.809 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -12.994 -0.993 8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -11.191 -1.770 11.774 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -12.787 -1.462 11.080 1.00 0.00 H new ATOM 849 N MET A 53 -7.620 0.899 4.669 1.00 0.00 N ATOM 850 CA MET A 53 -8.557 1.214 3.600 1.00 0.00 C ATOM 851 C MET A 53 -8.239 0.406 2.350 1.00 0.00 C ATOM 852 O MET A 53 -7.191 -0.238 2.253 1.00 0.00 O ATOM 853 CB MET A 53 -8.520 2.709 3.261 1.00 0.00 C ATOM 854 CG MET A 53 -8.938 3.613 4.406 1.00 0.00 C ATOM 855 SD MET A 53 -9.019 5.350 3.935 1.00 0.00 S ATOM 856 CE MET A 53 -7.317 5.646 3.460 1.00 0.00 C ATOM 0 H MET A 53 -6.663 0.740 4.354 1.00 0.00 H new ATOM 0 HA MET A 53 -9.556 0.955 3.951 1.00 0.00 H new ATOM 0 HB2 MET A 53 -7.509 2.976 2.952 1.00 0.00 H new ATOM 0 HB3 MET A 53 -9.174 2.894 2.409 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.913 3.296 4.775 1.00 0.00 H new ATOM 0 HG3 MET A 53 -8.233 3.498 5.229 1.00 0.00 H new ATOM 0 HE1 MET A 53 -7.098 6.711 3.537 1.00 0.00 H new ATOM 0 HE2 MET A 53 -6.653 5.090 4.122 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.164 5.317 2.432 1.00 0.00 H new ATOM 866 N ARG A 54 -9.156 0.451 1.404 1.00 0.00 N ATOM 867 CA ARG A 54 -8.976 -0.188 0.117 1.00 0.00 C ATOM 868 C ARG A 54 -8.349 0.795 -0.861 1.00 0.00 C ATOM 869 O ARG A 54 -8.987 1.763 -1.285 1.00 0.00 O ATOM 870 CB ARG A 54 -10.326 -0.678 -0.397 1.00 0.00 C ATOM 871 CG ARG A 54 -10.910 -1.809 0.433 1.00 0.00 C ATOM 872 CD ARG A 54 -12.425 -1.864 0.329 1.00 0.00 C ATOM 873 NE ARG A 54 -13.059 -0.732 1.005 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.306 -0.744 1.476 1.00 0.00 C ATOM 875 NH1 ARG A 54 -15.055 -1.833 1.366 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.798 0.337 2.067 1.00 0.00 N ATOM 0 H ARG A 54 -10.049 0.933 1.507 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.309 -1.044 0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -11.028 0.156 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.215 -1.013 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.489 -2.758 0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.622 -1.680 1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.717 -1.870 -0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.785 -2.796 0.765 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.512 0.121 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.678 -2.668 0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -16.008 -1.835 1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.223 1.174 2.160 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.752 0.331 2.428 1.00 0.00 H new ATOM 890 N VAL A 55 -7.093 0.555 -1.206 1.00 0.00 N ATOM 891 CA VAL A 55 -6.345 1.481 -2.048 1.00 0.00 C ATOM 892 C VAL A 55 -5.833 0.772 -3.297 1.00 0.00 C ATOM 893 O VAL A 55 -5.614 -0.436 -3.290 1.00 0.00 O ATOM 894 CB VAL A 55 -5.153 2.106 -1.276 1.00 0.00 C ATOM 895 CG1 VAL A 55 -4.457 3.183 -2.100 1.00 0.00 C ATOM 896 CG2 VAL A 55 -5.611 2.681 0.056 1.00 0.00 C ATOM 0 H VAL A 55 -6.569 -0.271 -0.917 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.024 2.282 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.436 1.308 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.627 3.599 -1.528 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.078 2.746 -3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.167 3.975 -2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.758 3.113 0.578 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.359 3.454 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.045 1.888 0.665 1.00 0.00 H new ATOM 906 N CYS A 56 -5.657 1.517 -4.375 1.00 0.00 N ATOM 907 CA CYS A 56 -5.154 0.942 -5.608 1.00 0.00 C ATOM 908 C CYS A 56 -3.632 1.046 -5.660 1.00 0.00 C ATOM 909 O CYS A 56 -3.047 1.993 -5.126 1.00 0.00 O ATOM 910 CB CYS A 56 -5.788 1.643 -6.809 1.00 0.00 C ATOM 911 SG CYS A 56 -5.618 3.441 -6.781 1.00 0.00 S ATOM 0 H CYS A 56 -5.854 2.517 -4.420 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.423 -0.114 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.334 1.259 -7.723 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.847 1.389 -6.848 1.00 0.00 H new ATOM 0 HG CYS A 56 -4.710 3.804 -7.638 1.00 0.00 H new ATOM 917 N THR A 57 -3.004 0.063 -6.294 1.00 0.00 N ATOM 918 CA THR A 57 -1.547 -0.001 -6.402 1.00 0.00 C ATOM 919 C THR A 57 -0.968 1.256 -7.068 1.00 0.00 C ATOM 920 O THR A 57 0.168 1.653 -6.789 1.00 0.00 O ATOM 921 CB THR A 57 -1.143 -1.250 -7.204 1.00 0.00 C ATOM 922 OG1 THR A 57 -1.946 -2.360 -6.784 1.00 0.00 O ATOM 923 CG2 THR A 57 0.326 -1.585 -7.002 1.00 0.00 C ATOM 0 H THR A 57 -3.487 -0.712 -6.748 1.00 0.00 H new ATOM 0 HA THR A 57 -1.139 -0.059 -5.393 1.00 0.00 H new ATOM 0 HB THR A 57 -1.303 -1.045 -8.263 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.693 -3.158 -7.294 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.580 -2.472 -7.582 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.939 -0.747 -7.334 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.514 -1.776 -5.945 1.00 0.00 H new ATOM 931 N SER A 58 -1.757 1.893 -7.927 1.00 0.00 N ATOM 932 CA SER A 58 -1.330 3.116 -8.590 1.00 0.00 C ATOM 933 C SER A 58 -1.055 4.227 -7.573 1.00 0.00 C ATOM 934 O SER A 58 -0.060 4.947 -7.682 1.00 0.00 O ATOM 935 CB SER A 58 -2.392 3.552 -9.601 1.00 0.00 C ATOM 936 OG SER A 58 -3.695 3.417 -9.054 1.00 0.00 O ATOM 0 H SER A 58 -2.695 1.581 -8.179 1.00 0.00 H new ATOM 0 HA SER A 58 -0.398 2.920 -9.119 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.220 4.589 -9.891 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.308 2.950 -10.506 1.00 0.00 H new ATOM 0 HG SER A 58 -4.359 3.703 -9.716 1.00 0.00 H new ATOM 942 N CYS A 59 -1.928 4.349 -6.577 1.00 0.00 N ATOM 943 CA CYS A 59 -1.754 5.322 -5.509 1.00 0.00 C ATOM 944 C CYS A 59 -0.598 4.920 -4.603 1.00 0.00 C ATOM 945 O CYS A 59 0.144 5.769 -4.097 1.00 0.00 O ATOM 946 CB CYS A 59 -3.047 5.436 -4.698 1.00 0.00 C ATOM 947 SG CYS A 59 -4.366 6.351 -5.531 1.00 0.00 S ATOM 0 H CYS A 59 -2.770 3.779 -6.490 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.522 6.291 -5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.406 4.434 -4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.825 5.923 -3.749 1.00 0.00 H new ATOM 0 HG CYS A 59 -5.127 5.521 -6.180 1.00 0.00 H new ATOM 953 N LEU A 60 -0.442 3.615 -4.422 1.00 0.00 N ATOM 954 CA LEU A 60 0.603 3.062 -3.571 1.00 0.00 C ATOM 955 C LEU A 60 1.995 3.490 -4.025 1.00 0.00 C ATOM 956 O LEU A 60 2.784 4.009 -3.230 1.00 0.00 O ATOM 957 CB LEU A 60 0.512 1.537 -3.561 1.00 0.00 C ATOM 958 CG LEU A 60 -0.705 0.958 -2.843 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.631 -0.557 -2.848 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.789 1.480 -1.416 1.00 0.00 C ATOM 0 H LEU A 60 -1.036 2.911 -4.860 1.00 0.00 H new ATOM 0 HA LEU A 60 0.447 3.451 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.506 1.184 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.412 1.139 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.605 1.273 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.501 -0.965 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.614 -0.917 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.276 -0.879 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.663 1.054 -0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.110 1.194 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.874 2.567 -1.430 1.00 0.00 H new ATOM 972 N LYS A 61 2.290 3.288 -5.303 1.00 0.00 N ATOM 973 CA LYS A 61 3.624 3.570 -5.821 1.00 0.00 C ATOM 974 C LYS A 61 3.816 5.064 -6.083 1.00 0.00 C ATOM 975 O LYS A 61 4.944 5.551 -6.106 1.00 0.00 O ATOM 976 CB LYS A 61 3.896 2.757 -7.091 1.00 0.00 C ATOM 977 CG LYS A 61 3.077 3.183 -8.293 1.00 0.00 C ATOM 978 CD LYS A 61 3.447 2.365 -9.516 1.00 0.00 C ATOM 979 CE LYS A 61 2.915 2.988 -10.792 1.00 0.00 C ATOM 980 NZ LYS A 61 3.418 4.375 -10.979 1.00 0.00 N ATOM 0 H LYS A 61 1.630 2.933 -5.995 1.00 0.00 H new ATOM 0 HA LYS A 61 4.345 3.271 -5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 61 4.954 2.838 -7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 61 3.697 1.705 -6.885 1.00 0.00 H new ATOM 0 HG2 LYS A 61 2.016 3.062 -8.077 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.242 4.241 -8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.532 2.276 -9.580 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.050 1.355 -9.412 1.00 0.00 H new ATOM 0 HE2 LYS A 61 3.209 2.376 -11.645 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.825 2.997 -10.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.407 4.615 -11.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.808 5.038 -10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.391 4.443 -10.618 1.00 0.00 H new ATOM 994 N SER A 62 2.721 5.793 -6.274 1.00 0.00 N ATOM 995 CA SER A 62 2.806 7.239 -6.442 1.00 0.00 C ATOM 996 C SER A 62 3.080 7.910 -5.098 1.00 0.00 C ATOM 997 O SER A 62 3.676 8.984 -5.039 1.00 0.00 O ATOM 998 CB SER A 62 1.525 7.786 -7.070 1.00 0.00 C ATOM 999 OG SER A 62 1.298 7.211 -8.348 1.00 0.00 O ATOM 0 H SER A 62 1.776 5.412 -6.316 1.00 0.00 H new ATOM 0 HA SER A 62 3.633 7.463 -7.116 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.678 7.576 -6.417 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.595 8.870 -7.162 1.00 0.00 H new ATOM 0 HG SER A 62 0.878 6.332 -8.241 1.00 0.00 H new ATOM 1005 N GLY A 63 2.633 7.267 -4.024 1.00 0.00 N ATOM 1006 CA GLY A 63 2.938 7.739 -2.688 1.00 0.00 C ATOM 1007 C GLY A 63 2.166 8.983 -2.303 1.00 0.00 C ATOM 1008 O GLY A 63 2.641 9.790 -1.506 1.00 0.00 O ATOM 0 H GLY A 63 2.062 6.423 -4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.719 6.947 -1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.006 7.946 -2.618 1.00 0.00 H new ATOM 1012 N LYS A 64 0.972 9.136 -2.858 1.00 0.00 N ATOM 1013 CA LYS A 64 0.134 10.286 -2.544 1.00 0.00 C ATOM 1014 C LYS A 64 -0.563 10.076 -1.202 1.00 0.00 C ATOM 1015 O LYS A 64 -1.055 11.021 -0.578 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.902 10.504 -3.654 1.00 0.00 C ATOM 1017 CG LYS A 64 -1.656 11.820 -3.538 1.00 0.00 C ATOM 1018 CD LYS A 64 -2.709 11.956 -4.623 1.00 0.00 C ATOM 1019 CE LYS A 64 -3.420 13.298 -4.544 1.00 0.00 C ATOM 1020 NZ LYS A 64 -2.499 14.434 -4.801 1.00 0.00 N ATOM 0 H LYS A 64 0.563 8.482 -3.525 1.00 0.00 H new ATOM 0 HA LYS A 64 0.764 11.173 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.399 10.468 -4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.618 9.683 -3.637 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -2.131 11.883 -2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.953 12.650 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.241 11.848 -5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.437 11.151 -4.528 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.233 13.320 -5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.869 13.412 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.052 15.298 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.883 14.576 -3.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.915 14.225 -5.636 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.590 8.826 -0.764 1.00 0.00 N ATOM 1035 CA VAL A 65 -1.233 8.461 0.491 1.00 0.00 C ATOM 1036 C VAL A 65 -0.208 8.360 1.617 1.00 0.00 C ATOM 1037 O VAL A 65 0.998 8.253 1.366 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.984 7.117 0.361 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -3.051 7.206 -0.718 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -1.021 5.973 0.066 1.00 0.00 C ATOM 0 H VAL A 65 -0.171 8.041 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.951 9.246 0.729 1.00 0.00 H new ATOM 0 HB VAL A 65 -2.468 6.910 1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.570 6.251 -0.796 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.766 7.987 -0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.583 7.444 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.579 5.041 -0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.498 6.170 -0.870 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.297 5.889 0.876 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.687 8.383 2.851 1.00 0.00 N ATOM 1051 CA LYS A 66 0.181 8.250 4.009 1.00 0.00 C ATOM 1052 C LYS A 66 0.504 6.785 4.269 1.00 0.00 C ATOM 1053 O LYS A 66 -0.021 6.167 5.195 1.00 0.00 O ATOM 1054 CB LYS A 66 -0.465 8.882 5.241 1.00 0.00 C ATOM 1055 CG LYS A 66 -0.126 10.351 5.419 1.00 0.00 C ATOM 1056 CD LYS A 66 1.290 10.525 5.953 1.00 0.00 C ATOM 1057 CE LYS A 66 1.669 11.989 6.086 1.00 0.00 C ATOM 1058 NZ LYS A 66 1.890 12.636 4.765 1.00 0.00 N ATOM 0 H LYS A 66 -1.676 8.493 3.076 1.00 0.00 H new ATOM 0 HA LYS A 66 1.112 8.777 3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.547 8.774 5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.148 8.334 6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.225 10.869 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.836 10.811 6.106 1.00 0.00 H new ATOM 0 HD2 LYS A 66 1.374 10.039 6.925 1.00 0.00 H new ATOM 0 HD3 LYS A 66 1.993 10.027 5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.881 12.519 6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 66 2.575 12.075 6.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.196 13.620 4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 2.625 12.117 4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 1.004 12.624 4.220 1.00 0.00 H new ATOM 1072 N LYS A 67 1.355 6.228 3.425 1.00 0.00 N ATOM 1073 CA LYS A 67 1.742 4.834 3.540 1.00 0.00 C ATOM 1074 C LYS A 67 2.885 4.672 4.534 1.00 0.00 C ATOM 1075 O LYS A 67 3.810 5.484 4.569 1.00 0.00 O ATOM 1076 CB LYS A 67 2.155 4.282 2.172 1.00 0.00 C ATOM 1077 CG LYS A 67 3.234 5.106 1.479 1.00 0.00 C ATOM 1078 CD LYS A 67 3.660 4.485 0.158 1.00 0.00 C ATOM 1079 CE LYS A 67 4.692 5.348 -0.556 1.00 0.00 C ATOM 1080 NZ LYS A 67 5.158 4.732 -1.831 1.00 0.00 N ATOM 0 H LYS A 67 1.793 6.724 2.649 1.00 0.00 H new ATOM 0 HA LYS A 67 0.883 4.271 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.514 3.260 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 67 1.276 4.236 1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 67 2.863 6.116 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 67 4.100 5.195 2.135 1.00 0.00 H new ATOM 0 HD2 LYS A 67 4.075 3.493 0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 67 2.788 4.354 -0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.262 6.328 -0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 67 5.546 5.508 0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.725 5.422 -2.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 5.739 3.896 -1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.335 4.448 -2.400 1.00 0.00 H new ATOM 1094 N TYR A 68 2.823 3.620 5.341 1.00 0.00 N ATOM 1095 CA TYR A 68 3.883 3.338 6.301 1.00 0.00 C ATOM 1096 C TYR A 68 5.056 2.651 5.601 1.00 0.00 C ATOM 1097 O TYR A 68 6.119 2.453 6.186 1.00 0.00 O ATOM 1098 CB TYR A 68 3.340 2.473 7.447 1.00 0.00 C ATOM 1099 CG TYR A 68 4.300 2.322 8.609 1.00 0.00 C ATOM 1100 CD1 TYR A 68 4.564 3.388 9.459 1.00 0.00 C ATOM 1101 CD2 TYR A 68 4.941 1.116 8.853 1.00 0.00 C ATOM 1102 CE1 TYR A 68 5.444 3.257 10.517 1.00 0.00 C ATOM 1103 CE2 TYR A 68 5.822 0.977 9.907 1.00 0.00 C ATOM 1104 CZ TYR A 68 6.070 2.048 10.735 1.00 0.00 C ATOM 1105 OH TYR A 68 6.955 1.909 11.782 1.00 0.00 O ATOM 0 H TYR A 68 2.053 2.951 5.350 1.00 0.00 H new ATOM 0 HA TYR A 68 4.242 4.276 6.724 1.00 0.00 H new ATOM 0 HB2 TYR A 68 2.410 2.911 7.811 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.096 1.484 7.059 1.00 0.00 H new ATOM 0 HD1 TYR A 68 4.074 4.335 9.291 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.748 0.272 8.208 1.00 0.00 H new ATOM 0 HE1 TYR A 68 5.640 4.096 11.168 1.00 0.00 H new ATOM 0 HE2 TYR A 68 6.314 0.032 10.081 1.00 0.00 H new ATOM 0 HH TYR A 68 7.306 0.994 11.794 1.00 0.00 H new