USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=15 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 169:sc= 2 USER MOD Set 1.2: A 59 CYS SG : rot -71:sc= 1.1 USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0773) USER MOD Single : A 13 CYS SG : rot -28:sc= -2.11 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 39 GLN : amide:sc= -2.18! K(o=-2.2!,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 168:sc=-0.00243 (180deg=-0.113) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 136:sc= -0.158 (180deg=-2.03!) USER MOD Single : A 56 CYS SG : rot -175:sc= -4.05! USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -173:sc=-0.000984 (180deg=-0.0376) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 169:sc=-0.00188 (180deg=-0.101) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ -133:sc= 1.27 (180deg=0.375) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.111 0.490 -5.586 1.00 0.00 N ATOM 109 CA LYS A 8 -14.909 -0.334 -5.529 1.00 0.00 C ATOM 110 C LYS A 8 -13.720 0.453 -6.070 1.00 0.00 C ATOM 111 O LYS A 8 -12.833 -0.091 -6.721 1.00 0.00 O ATOM 112 CB LYS A 8 -15.095 -1.650 -6.302 1.00 0.00 C ATOM 113 CG LYS A 8 -15.393 -1.489 -7.785 1.00 0.00 C ATOM 114 CD LYS A 8 -15.626 -2.845 -8.436 1.00 0.00 C ATOM 115 CE LYS A 8 -15.863 -2.733 -9.934 1.00 0.00 C ATOM 116 NZ LYS A 8 -14.648 -2.273 -10.661 1.00 0.00 N ATOM 0 HA LYS A 8 -14.717 -0.595 -4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.191 -2.249 -6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.908 -2.212 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.273 -0.860 -7.918 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.562 -0.982 -8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.763 -3.486 -8.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.485 -3.327 -7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.173 -3.702 -10.325 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.681 -2.037 -10.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.804 -2.356 -11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.454 -1.280 -10.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.835 -2.861 -10.386 1.00 0.00 H new ATOM 130 N ARG A 9 -13.711 1.743 -5.777 1.00 0.00 N ATOM 131 CA ARG A 9 -12.613 2.621 -6.170 1.00 0.00 C ATOM 132 C ARG A 9 -11.720 2.913 -4.965 1.00 0.00 C ATOM 133 O ARG A 9 -12.025 2.479 -3.855 1.00 0.00 O ATOM 134 CB ARG A 9 -13.163 3.923 -6.775 1.00 0.00 C ATOM 135 CG ARG A 9 -14.384 4.481 -6.041 1.00 0.00 C ATOM 136 CD ARG A 9 -14.041 4.965 -4.641 1.00 0.00 C ATOM 137 NE ARG A 9 -15.196 4.942 -3.749 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.243 4.241 -2.618 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.206 3.493 -2.259 1.00 0.00 N ATOM 140 NH2 ARG A 9 -16.328 4.282 -1.856 1.00 0.00 N ATOM 0 H ARG A 9 -14.457 2.212 -5.264 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.012 2.122 -6.930 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.374 4.675 -6.771 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.428 3.744 -7.817 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.806 5.306 -6.616 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.152 3.710 -5.979 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.251 4.339 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.647 5.980 -4.696 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.014 5.494 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.375 3.456 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.240 2.955 -1.393 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.127 4.851 -2.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.363 3.745 -0.990 1.00 0.00 H new ATOM 154 N CYS A 10 -10.629 3.646 -5.179 1.00 0.00 N ATOM 155 CA CYS A 10 -9.752 4.037 -4.077 1.00 0.00 C ATOM 156 C CYS A 10 -10.529 4.868 -3.065 1.00 0.00 C ATOM 157 O CYS A 10 -11.118 5.887 -3.419 1.00 0.00 O ATOM 158 CB CYS A 10 -8.556 4.849 -4.588 1.00 0.00 C ATOM 159 SG CYS A 10 -7.300 5.203 -3.331 1.00 0.00 S ATOM 0 H CYS A 10 -10.333 3.979 -6.097 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.381 3.129 -3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.088 4.306 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.920 5.792 -4.996 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.232 5.673 -3.905 1.00 0.00 H new ATOM 165 N GLU A 11 -10.523 4.431 -1.809 1.00 0.00 N ATOM 166 CA GLU A 11 -11.239 5.130 -0.745 1.00 0.00 C ATOM 167 C GLU A 11 -10.723 6.560 -0.581 1.00 0.00 C ATOM 168 O GLU A 11 -11.416 7.428 -0.051 1.00 0.00 O ATOM 169 CB GLU A 11 -11.062 4.378 0.567 1.00 0.00 C ATOM 170 CG GLU A 11 -11.431 2.918 0.480 1.00 0.00 C ATOM 171 CD GLU A 11 -12.898 2.651 0.760 1.00 0.00 C ATOM 172 OE1 GLU A 11 -13.366 2.968 1.872 1.00 0.00 O ATOM 173 OE2 GLU A 11 -13.584 2.096 -0.121 1.00 0.00 O ATOM 0 H GLU A 11 -10.029 3.593 -1.502 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.294 5.172 -1.014 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.024 4.463 0.888 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.673 4.854 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.185 2.547 -0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.825 2.354 1.189 1.00 0.00 H new ATOM 180 N VAL A 12 -9.500 6.793 -1.037 1.00 0.00 N ATOM 181 CA VAL A 12 -8.855 8.089 -0.893 1.00 0.00 C ATOM 182 C VAL A 12 -8.968 8.915 -2.170 1.00 0.00 C ATOM 183 O VAL A 12 -9.703 9.897 -2.223 1.00 0.00 O ATOM 184 CB VAL A 12 -7.365 7.926 -0.543 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.723 9.281 -0.276 1.00 0.00 C ATOM 186 CG2 VAL A 12 -7.191 6.999 0.651 1.00 0.00 C ATOM 0 H VAL A 12 -8.931 6.094 -1.514 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.369 8.608 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.861 7.475 -1.398 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.670 9.143 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.809 9.906 -1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.230 9.765 0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.130 6.898 0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.712 7.415 1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.606 6.019 0.415 1.00 0.00 H new ATOM 196 N CYS A 13 -8.251 8.485 -3.200 1.00 0.00 N ATOM 197 CA CYS A 13 -8.115 9.270 -4.425 1.00 0.00 C ATOM 198 C CYS A 13 -9.351 9.151 -5.317 1.00 0.00 C ATOM 199 O CYS A 13 -9.570 9.979 -6.199 1.00 0.00 O ATOM 200 CB CYS A 13 -6.866 8.821 -5.186 1.00 0.00 C ATOM 201 SG CYS A 13 -6.433 9.859 -6.602 1.00 0.00 S ATOM 0 H CYS A 13 -7.753 7.595 -3.214 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.017 10.319 -4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.023 8.802 -4.495 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.016 7.799 -5.534 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.509 10.406 -7.084 1.00 0.00 H new ATOM 207 N GLY A 14 -10.152 8.116 -5.093 1.00 0.00 N ATOM 208 CA GLY A 14 -11.362 7.929 -5.878 1.00 0.00 C ATOM 209 C GLY A 14 -11.100 7.358 -7.260 1.00 0.00 C ATOM 210 O GLY A 14 -12.024 7.185 -8.051 1.00 0.00 O ATOM 0 H GLY A 14 -9.987 7.402 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.037 7.263 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.873 8.887 -5.979 1.00 0.00 H new ATOM 214 N LYS A 15 -9.841 7.062 -7.554 1.00 0.00 N ATOM 215 CA LYS A 15 -9.477 6.495 -8.848 1.00 0.00 C ATOM 216 C LYS A 15 -9.759 4.998 -8.880 1.00 0.00 C ATOM 217 O LYS A 15 -9.950 4.367 -7.833 1.00 0.00 O ATOM 218 CB LYS A 15 -8.005 6.765 -9.174 1.00 0.00 C ATOM 219 CG LYS A 15 -7.689 8.238 -9.370 1.00 0.00 C ATOM 220 CD LYS A 15 -6.227 8.466 -9.732 1.00 0.00 C ATOM 221 CE LYS A 15 -5.907 7.970 -11.135 1.00 0.00 C ATOM 222 NZ LYS A 15 -4.500 8.265 -11.521 1.00 0.00 N ATOM 0 H LYS A 15 -9.057 7.204 -6.918 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.089 6.981 -9.608 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.385 6.372 -8.368 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.735 6.220 -10.079 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.325 8.643 -10.157 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.926 8.784 -8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.997 9.529 -9.661 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.590 7.953 -9.011 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.080 6.895 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.585 8.438 -11.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.322 7.911 -12.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.341 9.292 -11.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.852 7.798 -10.855 1.00 0.00 H new ATOM 236 N ALA A 16 -9.771 4.434 -10.081 1.00 0.00 N ATOM 237 CA ALA A 16 -10.105 3.030 -10.277 1.00 0.00 C ATOM 238 C ALA A 16 -8.982 2.116 -9.796 1.00 0.00 C ATOM 239 O ALA A 16 -7.801 2.478 -9.844 1.00 0.00 O ATOM 240 CB ALA A 16 -10.404 2.767 -11.746 1.00 0.00 C ATOM 0 H ALA A 16 -9.551 4.934 -10.942 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.992 2.808 -9.683 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.653 1.715 -11.884 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.246 3.383 -12.062 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.528 3.014 -12.346 1.00 0.00 H new ATOM 246 N PRO A 17 -9.340 0.923 -9.299 1.00 0.00 N ATOM 247 CA PRO A 17 -8.368 -0.078 -8.870 1.00 0.00 C ATOM 248 C PRO A 17 -7.778 -0.838 -10.052 1.00 0.00 C ATOM 249 O PRO A 17 -8.504 -1.445 -10.843 1.00 0.00 O ATOM 250 CB PRO A 17 -9.199 -1.004 -7.988 1.00 0.00 C ATOM 251 CG PRO A 17 -10.564 -0.945 -8.578 1.00 0.00 C ATOM 252 CD PRO A 17 -10.728 0.455 -9.110 1.00 0.00 C ATOM 0 HA PRO A 17 -7.510 0.359 -8.359 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.805 -2.020 -7.996 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.199 -0.671 -6.950 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.677 -1.680 -9.375 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.323 -1.169 -7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.285 0.465 -10.047 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.272 1.088 -8.409 1.00 0.00 H new ATOM 260 N ARG A 18 -6.464 -0.792 -10.181 1.00 0.00 N ATOM 261 CA ARG A 18 -5.783 -1.453 -11.278 1.00 0.00 C ATOM 262 C ARG A 18 -4.484 -2.091 -10.796 1.00 0.00 C ATOM 263 O ARG A 18 -3.460 -1.423 -10.648 1.00 0.00 O ATOM 264 CB ARG A 18 -5.531 -0.451 -12.415 1.00 0.00 C ATOM 265 CG ARG A 18 -4.884 0.846 -11.955 1.00 0.00 C ATOM 266 CD ARG A 18 -5.015 1.942 -12.996 1.00 0.00 C ATOM 267 NE ARG A 18 -4.350 1.611 -14.256 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.037 2.511 -15.183 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.308 3.795 -14.980 1.00 0.00 N ATOM 270 NH2 ARG A 18 -3.453 2.127 -16.307 1.00 0.00 N ATOM 0 H ARG A 18 -5.845 -0.301 -9.536 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.416 -2.252 -11.663 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.893 -0.919 -13.165 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.479 -0.221 -12.902 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.347 1.172 -11.024 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.829 0.671 -11.743 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.071 2.131 -13.187 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.593 2.865 -12.600 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.113 0.635 -14.433 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.756 4.091 -14.113 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.068 4.486 -15.691 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.243 1.141 -16.462 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.213 2.817 -17.019 1.00 0.00 H new ATOM 560 N PRO A 36 -9.504 -9.203 -6.555 1.00 0.00 N ATOM 561 CA PRO A 36 -8.500 -9.148 -7.630 1.00 0.00 C ATOM 562 C PRO A 36 -7.963 -7.733 -7.844 1.00 0.00 C ATOM 563 O PRO A 36 -6.911 -7.537 -8.461 1.00 0.00 O ATOM 564 CB PRO A 36 -9.263 -9.625 -8.870 1.00 0.00 C ATOM 565 CG PRO A 36 -10.703 -9.420 -8.541 1.00 0.00 C ATOM 566 CD PRO A 36 -10.820 -9.631 -7.058 1.00 0.00 C ATOM 0 HA PRO A 36 -7.626 -9.757 -7.399 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.975 -9.055 -9.754 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.052 -10.673 -9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.029 -8.418 -8.820 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.332 -10.123 -9.087 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.628 -9.038 -6.629 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.025 -10.673 -6.814 1.00 0.00 H new ATOM 574 N ASN A 37 -8.704 -6.753 -7.349 1.00 0.00 N ATOM 575 CA ASN A 37 -8.266 -5.367 -7.358 1.00 0.00 C ATOM 576 C ASN A 37 -8.575 -4.729 -6.014 1.00 0.00 C ATOM 577 O ASN A 37 -9.340 -5.289 -5.228 1.00 0.00 O ATOM 578 CB ASN A 37 -8.921 -4.570 -8.496 1.00 0.00 C ATOM 579 CG ASN A 37 -8.248 -4.809 -9.835 1.00 0.00 C ATOM 580 OD1 ASN A 37 -7.226 -4.198 -10.145 1.00 0.00 O ATOM 581 ND2 ASN A 37 -8.831 -5.673 -10.648 1.00 0.00 N ATOM 0 H ASN A 37 -9.623 -6.896 -6.931 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.190 -5.350 -7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.974 -4.844 -8.568 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.884 -3.507 -8.259 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.434 -5.853 -11.570 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.678 -6.159 -10.353 1.00 0.00 H new ATOM 588 N LEU A 38 -7.980 -3.560 -5.770 1.00 0.00 N ATOM 589 CA LEU A 38 -8.061 -2.884 -4.472 1.00 0.00 C ATOM 590 C LEU A 38 -7.233 -3.610 -3.427 1.00 0.00 C ATOM 591 O LEU A 38 -7.538 -4.732 -3.028 1.00 0.00 O ATOM 592 CB LEU A 38 -9.503 -2.726 -3.983 1.00 0.00 C ATOM 593 CG LEU A 38 -10.252 -1.529 -4.551 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.684 -1.530 -4.051 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.556 -0.230 -4.169 1.00 0.00 C ATOM 0 H LEU A 38 -7.429 -3.055 -6.464 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.653 -1.884 -4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.056 -3.632 -4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.495 -2.647 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.258 -1.604 -5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.213 -0.670 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.180 -2.447 -4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.689 -1.473 -2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -10.107 0.614 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.521 -0.141 -3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.541 -0.231 -4.565 1.00 0.00 H new ATOM 607 N GLN A 39 -6.181 -2.954 -2.986 1.00 0.00 N ATOM 608 CA GLN A 39 -5.275 -3.535 -2.013 1.00 0.00 C ATOM 609 C GLN A 39 -5.520 -2.909 -0.647 1.00 0.00 C ATOM 610 O GLN A 39 -5.305 -1.713 -0.458 1.00 0.00 O ATOM 611 CB GLN A 39 -3.816 -3.315 -2.446 1.00 0.00 C ATOM 612 CG GLN A 39 -3.531 -3.725 -3.885 1.00 0.00 C ATOM 613 CD GLN A 39 -3.203 -5.202 -4.060 1.00 0.00 C ATOM 614 OE1 GLN A 39 -2.475 -5.572 -4.981 1.00 0.00 O ATOM 615 NE2 GLN A 39 -3.717 -6.054 -3.185 1.00 0.00 N ATOM 0 H GLN A 39 -5.929 -2.012 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.459 -4.608 -1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.565 -2.261 -2.322 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.161 -3.879 -1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.398 -3.482 -4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.697 -3.132 -4.262 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.317 -5.714 -2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.513 -7.050 -3.263 1.00 0.00 H new ATOM 624 N LYS A 40 -6.003 -3.702 0.299 1.00 0.00 N ATOM 625 CA LYS A 40 -6.235 -3.194 1.642 1.00 0.00 C ATOM 626 C LYS A 40 -4.914 -3.088 2.395 1.00 0.00 C ATOM 627 O LYS A 40 -4.281 -4.093 2.723 1.00 0.00 O ATOM 628 CB LYS A 40 -7.246 -4.066 2.407 1.00 0.00 C ATOM 629 CG LYS A 40 -6.821 -5.518 2.608 1.00 0.00 C ATOM 630 CD LYS A 40 -7.872 -6.299 3.384 1.00 0.00 C ATOM 631 CE LYS A 40 -7.404 -7.708 3.725 1.00 0.00 C ATOM 632 NZ LYS A 40 -6.283 -7.710 4.707 1.00 0.00 N ATOM 0 H LYS A 40 -6.239 -4.685 0.164 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.670 -2.198 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.425 -3.617 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.195 -4.051 1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.657 -5.989 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.872 -5.551 3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.114 -5.766 4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.789 -6.354 2.797 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.240 -8.278 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.086 -8.213 2.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.134 -8.676 5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.415 -7.373 4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.517 -7.082 5.502 1.00 0.00 H new ATOM 646 N VAL A 41 -4.487 -1.864 2.640 1.00 0.00 N ATOM 647 CA VAL A 41 -3.219 -1.618 3.304 1.00 0.00 C ATOM 648 C VAL A 41 -3.416 -0.703 4.501 1.00 0.00 C ATOM 649 O VAL A 41 -4.483 -0.112 4.672 1.00 0.00 O ATOM 650 CB VAL A 41 -2.168 -0.999 2.356 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.838 -1.954 1.216 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.635 0.347 1.822 1.00 0.00 C ATOM 0 H VAL A 41 -5.002 -1.020 2.388 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.844 -2.587 3.633 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.257 -0.830 2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.096 -1.497 0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.439 -2.883 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.743 -2.167 0.646 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.875 0.758 1.158 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.566 0.217 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.799 1.032 2.654 1.00 0.00 H new ATOM 662 N ARG A 42 -2.392 -0.599 5.329 1.00 0.00 N ATOM 663 CA ARG A 42 -2.455 0.224 6.524 1.00 0.00 C ATOM 664 C ARG A 42 -1.848 1.592 6.243 1.00 0.00 C ATOM 665 O ARG A 42 -0.660 1.702 5.940 1.00 0.00 O ATOM 666 CB ARG A 42 -1.687 -0.455 7.659 1.00 0.00 C ATOM 667 CG ARG A 42 -1.911 -1.957 7.736 1.00 0.00 C ATOM 668 CD ARG A 42 -0.956 -2.614 8.717 1.00 0.00 C ATOM 669 NE ARG A 42 -0.824 -4.048 8.465 1.00 0.00 N ATOM 670 CZ ARG A 42 0.331 -4.707 8.528 1.00 0.00 C ATOM 671 NH1 ARG A 42 1.432 -4.079 8.916 1.00 0.00 N ATOM 672 NH2 ARG A 42 0.378 -6.001 8.220 1.00 0.00 N ATOM 0 H ARG A 42 -1.501 -1.077 5.195 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.498 0.348 6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.622 -0.262 7.532 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.982 -0.004 8.606 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.939 -2.157 8.038 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.778 -2.397 6.748 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.023 -2.140 8.645 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.313 -2.455 9.735 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.665 -4.574 8.227 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.394 -3.091 9.166 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.317 -4.584 8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.471 -6.489 7.935 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.263 -6.505 8.269 1.00 0.00 H new ATOM 686 N VAL A 43 -2.662 2.627 6.314 1.00 0.00 N ATOM 687 CA VAL A 43 -2.189 3.979 6.088 1.00 0.00 C ATOM 688 C VAL A 43 -2.318 4.801 7.364 1.00 0.00 C ATOM 689 O VAL A 43 -3.137 4.491 8.235 1.00 0.00 O ATOM 690 CB VAL A 43 -2.959 4.676 4.944 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.738 3.954 3.622 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.448 4.755 5.254 1.00 0.00 C ATOM 0 H VAL A 43 -3.657 2.557 6.527 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.141 3.912 5.796 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.571 5.691 4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.290 4.464 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.675 3.955 3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.090 2.926 3.706 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.965 5.250 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.847 3.749 5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.599 5.323 6.172 1.00 0.00 H new ATOM 702 N VAL A 44 -1.501 5.835 7.488 1.00 0.00 N ATOM 703 CA VAL A 44 -1.585 6.716 8.632 1.00 0.00 C ATOM 704 C VAL A 44 -2.383 7.965 8.269 1.00 0.00 C ATOM 705 O VAL A 44 -2.124 8.618 7.254 1.00 0.00 O ATOM 706 CB VAL A 44 -0.185 7.095 9.171 1.00 0.00 C ATOM 707 CG1 VAL A 44 0.647 7.815 8.122 1.00 0.00 C ATOM 708 CG2 VAL A 44 -0.306 7.935 10.434 1.00 0.00 C ATOM 0 H VAL A 44 -0.777 6.080 6.812 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.101 6.183 9.430 1.00 0.00 H new ATOM 0 HB VAL A 44 0.334 6.169 9.418 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.623 8.064 8.539 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.778 7.168 7.255 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.138 8.730 7.819 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.689 8.191 10.797 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.858 8.849 10.212 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.837 7.368 11.199 1.00 0.00 H new ATOM 718 N LEU A 45 -3.393 8.252 9.068 1.00 0.00 N ATOM 719 CA LEU A 45 -4.215 9.429 8.871 1.00 0.00 C ATOM 720 C LEU A 45 -3.505 10.655 9.422 1.00 0.00 C ATOM 721 O LEU A 45 -2.806 10.565 10.431 1.00 0.00 O ATOM 722 CB LEU A 45 -5.569 9.256 9.565 1.00 0.00 C ATOM 723 CG LEU A 45 -6.460 8.148 9.000 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.760 8.056 9.786 1.00 0.00 C ATOM 725 CD2 LEU A 45 -6.742 8.387 7.525 1.00 0.00 C ATOM 0 H LEU A 45 -3.665 7.679 9.867 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.384 9.562 7.802 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.393 9.054 10.622 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.111 10.200 9.507 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.932 7.200 9.097 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.381 7.263 9.370 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.539 7.834 10.830 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.292 9.005 9.721 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.377 7.588 7.142 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.249 9.344 7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.803 8.400 6.972 1.00 0.00 H new ATOM 737 N PRO A 46 -3.672 11.817 8.770 1.00 0.00 N ATOM 738 CA PRO A 46 -3.071 13.073 9.230 1.00 0.00 C ATOM 739 C PRO A 46 -3.535 13.446 10.635 1.00 0.00 C ATOM 740 O PRO A 46 -2.877 14.212 11.339 1.00 0.00 O ATOM 741 CB PRO A 46 -3.555 14.107 8.210 1.00 0.00 C ATOM 742 CG PRO A 46 -3.942 13.312 7.009 1.00 0.00 C ATOM 743 CD PRO A 46 -4.444 11.998 7.529 1.00 0.00 C ATOM 0 HA PRO A 46 -1.985 13.006 9.292 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -4.401 14.676 8.596 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.770 14.825 7.972 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.713 13.824 6.433 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.090 13.169 6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.517 12.023 7.721 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.266 11.189 6.821 1.00 0.00 H new ATOM 751 N ASP A 47 -4.674 12.891 11.039 1.00 0.00 N ATOM 752 CA ASP A 47 -5.197 13.099 12.387 1.00 0.00 C ATOM 753 C ASP A 47 -4.340 12.358 13.415 1.00 0.00 C ATOM 754 O ASP A 47 -4.382 12.652 14.611 1.00 0.00 O ATOM 755 CB ASP A 47 -6.652 12.623 12.467 1.00 0.00 C ATOM 756 CG ASP A 47 -7.299 12.946 13.799 1.00 0.00 C ATOM 757 OD1 ASP A 47 -7.537 14.140 14.074 1.00 0.00 O ATOM 758 OD2 ASP A 47 -7.598 12.006 14.568 1.00 0.00 O ATOM 0 H ASP A 47 -5.254 12.292 10.451 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.162 14.165 12.613 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.227 13.088 11.666 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.688 11.546 12.302 1.00 0.00 H new ATOM 763 N GLY A 48 -3.544 11.410 12.933 1.00 0.00 N ATOM 764 CA GLY A 48 -2.676 10.645 13.806 1.00 0.00 C ATOM 765 C GLY A 48 -3.246 9.278 14.121 1.00 0.00 C ATOM 766 O GLY A 48 -3.089 8.776 15.233 1.00 0.00 O ATOM 0 H GLY A 48 -3.485 11.157 11.947 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.699 10.530 13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.520 11.195 14.734 1.00 0.00 H new ATOM 770 N THR A 49 -3.897 8.673 13.141 1.00 0.00 N ATOM 771 CA THR A 49 -4.544 7.387 13.340 1.00 0.00 C ATOM 772 C THR A 49 -4.015 6.356 12.349 1.00 0.00 C ATOM 773 O THR A 49 -3.561 6.707 11.259 1.00 0.00 O ATOM 774 CB THR A 49 -6.066 7.508 13.163 1.00 0.00 C ATOM 775 OG1 THR A 49 -6.500 8.818 13.552 1.00 0.00 O ATOM 776 CG2 THR A 49 -6.796 6.464 13.994 1.00 0.00 C ATOM 0 H THR A 49 -3.991 9.052 12.199 1.00 0.00 H new ATOM 0 HA THR A 49 -4.321 7.063 14.357 1.00 0.00 H new ATOM 0 HB THR A 49 -6.300 7.341 12.112 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.470 8.889 13.435 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.871 6.572 13.851 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.486 5.467 13.680 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.555 6.604 15.048 1.00 0.00 H new ATOM 784 N ILE A 50 -4.075 5.091 12.729 1.00 0.00 N ATOM 785 CA ILE A 50 -3.695 4.006 11.840 1.00 0.00 C ATOM 786 C ILE A 50 -4.953 3.336 11.311 1.00 0.00 C ATOM 787 O ILE A 50 -5.762 2.825 12.086 1.00 0.00 O ATOM 788 CB ILE A 50 -2.811 2.958 12.553 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.570 3.623 13.161 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.403 1.851 11.587 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.716 4.372 12.157 1.00 0.00 C ATOM 0 H ILE A 50 -4.385 4.789 13.653 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.111 4.426 11.021 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.394 2.513 13.359 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.887 4.316 13.941 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.960 2.859 13.642 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.781 1.124 12.109 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.295 1.356 11.203 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.841 2.281 10.758 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.141 4.813 12.666 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.366 3.681 11.390 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.308 5.161 11.693 1.00 0.00 H new ATOM 803 N LYS A 51 -5.131 3.344 10.002 1.00 0.00 N ATOM 804 CA LYS A 51 -6.365 2.857 9.416 1.00 0.00 C ATOM 805 C LYS A 51 -6.096 1.983 8.199 1.00 0.00 C ATOM 806 O LYS A 51 -5.239 2.294 7.373 1.00 0.00 O ATOM 807 CB LYS A 51 -7.244 4.050 9.043 1.00 0.00 C ATOM 808 CG LYS A 51 -8.591 3.684 8.443 1.00 0.00 C ATOM 809 CD LYS A 51 -9.434 4.927 8.220 1.00 0.00 C ATOM 810 CE LYS A 51 -10.752 4.601 7.541 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.608 5.809 7.401 1.00 0.00 N ATOM 0 H LYS A 51 -4.442 3.680 9.329 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.883 2.236 10.148 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.411 4.654 9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.703 4.674 8.332 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.444 3.164 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.116 2.997 9.107 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.628 5.411 9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.878 5.639 7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.559 4.175 6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.282 3.843 8.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.500 5.550 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.812 6.201 8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.112 6.522 6.829 1.00 0.00 H new ATOM 825 N ARG A 52 -6.822 0.878 8.105 1.00 0.00 N ATOM 826 CA ARG A 52 -6.727 -0.001 6.949 1.00 0.00 C ATOM 827 C ARG A 52 -7.750 0.427 5.909 1.00 0.00 C ATOM 828 O ARG A 52 -8.942 0.521 6.204 1.00 0.00 O ATOM 829 CB ARG A 52 -6.966 -1.460 7.341 1.00 0.00 C ATOM 830 CG ARG A 52 -6.026 -1.973 8.417 1.00 0.00 C ATOM 831 CD ARG A 52 -6.307 -3.431 8.734 1.00 0.00 C ATOM 832 NE ARG A 52 -5.608 -3.866 9.939 1.00 0.00 N ATOM 833 CZ ARG A 52 -5.664 -5.097 10.446 1.00 0.00 C ATOM 834 NH1 ARG A 52 -6.337 -6.056 9.821 1.00 0.00 N ATOM 835 NH2 ARG A 52 -5.027 -5.366 11.577 1.00 0.00 N ATOM 0 H ARG A 52 -7.484 0.569 8.817 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.721 0.076 6.537 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.993 -1.568 7.689 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.862 -2.085 6.454 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.993 -1.861 8.086 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.138 -1.373 9.320 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.380 -3.575 8.864 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.001 -4.052 7.892 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.035 -3.178 10.428 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.817 -5.854 8.944 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.374 -6.995 10.218 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.499 -4.633 12.052 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.064 -6.306 11.972 1.00 0.00 H new ATOM 849 N MET A 53 -7.288 0.700 4.703 1.00 0.00 N ATOM 850 CA MET A 53 -8.170 1.210 3.659 1.00 0.00 C ATOM 851 C MET A 53 -7.939 0.490 2.338 1.00 0.00 C ATOM 852 O MET A 53 -6.901 -0.140 2.132 1.00 0.00 O ATOM 853 CB MET A 53 -7.962 2.721 3.474 1.00 0.00 C ATOM 854 CG MET A 53 -8.207 3.531 4.739 1.00 0.00 C ATOM 855 SD MET A 53 -8.004 5.305 4.495 1.00 0.00 S ATOM 856 CE MET A 53 -9.395 5.668 3.432 1.00 0.00 C ATOM 0 H MET A 53 -6.316 0.580 4.419 1.00 0.00 H new ATOM 0 HA MET A 53 -9.197 1.025 3.973 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.943 2.899 3.131 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.630 3.078 2.690 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.216 3.333 5.100 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.520 3.196 5.516 1.00 0.00 H new ATOM 0 HE1 MET A 53 -9.886 6.579 3.774 1.00 0.00 H new ATOM 0 HE2 MET A 53 -9.045 5.806 2.409 1.00 0.00 H new ATOM 0 HE3 MET A 53 -10.103 4.840 3.464 1.00 0.00 H new ATOM 866 N ARG A 54 -8.924 0.583 1.452 1.00 0.00 N ATOM 867 CA ARG A 54 -8.820 0.009 0.117 1.00 0.00 C ATOM 868 C ARG A 54 -8.047 0.964 -0.784 1.00 0.00 C ATOM 869 O ARG A 54 -8.585 1.979 -1.237 1.00 0.00 O ATOM 870 CB ARG A 54 -10.213 -0.242 -0.466 1.00 0.00 C ATOM 871 CG ARG A 54 -11.100 -1.093 0.423 1.00 0.00 C ATOM 872 CD ARG A 54 -12.544 -1.082 -0.053 1.00 0.00 C ATOM 873 NE ARG A 54 -13.431 -1.783 0.875 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.439 -1.204 1.529 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.706 0.087 1.351 1.00 0.00 N ATOM 876 NH2 ARG A 54 -15.187 -1.927 2.353 1.00 0.00 N ATOM 0 H ARG A 54 -9.810 1.054 1.637 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.293 -0.943 0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.702 0.716 -0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.109 -0.730 -1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.728 -2.118 0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.051 -0.724 1.447 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.880 -0.052 -0.168 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.605 -1.549 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.268 -2.778 1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.138 0.642 0.711 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.479 0.522 1.855 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.989 -2.919 2.483 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.959 -1.490 2.856 1.00 0.00 H new ATOM 890 N VAL A 55 -6.785 0.652 -1.018 1.00 0.00 N ATOM 891 CA VAL A 55 -5.903 1.536 -1.763 1.00 0.00 C ATOM 892 C VAL A 55 -5.508 0.919 -3.106 1.00 0.00 C ATOM 893 O VAL A 55 -5.249 -0.281 -3.204 1.00 0.00 O ATOM 894 CB VAL A 55 -4.640 1.866 -0.936 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.683 2.759 -1.708 1.00 0.00 C ATOM 896 CG2 VAL A 55 -5.026 2.520 0.383 1.00 0.00 C ATOM 0 H VAL A 55 -6.345 -0.212 -0.701 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.446 2.460 -1.960 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.125 0.928 -0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.807 2.970 -1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.373 2.254 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.182 3.694 -1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.126 2.746 0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.572 3.442 0.186 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.657 1.840 0.955 1.00 0.00 H new ATOM 906 N CYS A 56 -5.500 1.743 -4.146 1.00 0.00 N ATOM 907 CA CYS A 56 -5.096 1.303 -5.474 1.00 0.00 C ATOM 908 C CYS A 56 -3.577 1.265 -5.587 1.00 0.00 C ATOM 909 O CYS A 56 -2.875 2.001 -4.892 1.00 0.00 O ATOM 910 CB CYS A 56 -5.670 2.236 -6.540 1.00 0.00 C ATOM 911 SG CYS A 56 -7.473 2.322 -6.549 1.00 0.00 S ATOM 0 H CYS A 56 -5.770 2.725 -4.094 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.486 0.298 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.270 3.238 -6.385 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.328 1.905 -7.520 1.00 0.00 H new ATOM 0 HG CYS A 56 -7.868 3.053 -7.549 1.00 0.00 H new ATOM 917 N THR A 57 -3.079 0.414 -6.477 1.00 0.00 N ATOM 918 CA THR A 57 -1.646 0.268 -6.694 1.00 0.00 C ATOM 919 C THR A 57 -1.015 1.580 -7.172 1.00 0.00 C ATOM 920 O THR A 57 0.166 1.832 -6.943 1.00 0.00 O ATOM 921 CB THR A 57 -1.379 -0.846 -7.720 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.266 -1.944 -7.465 1.00 0.00 O ATOM 923 CG2 THR A 57 0.061 -1.332 -7.639 1.00 0.00 C ATOM 0 H THR A 57 -3.654 -0.190 -7.065 1.00 0.00 H new ATOM 0 HA THR A 57 -1.189 0.002 -5.741 1.00 0.00 H new ATOM 0 HB THR A 57 -1.550 -0.445 -8.719 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.101 -2.656 -8.118 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.221 -2.119 -8.376 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.737 -0.502 -7.842 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.257 -1.723 -6.641 1.00 0.00 H new ATOM 931 N SER A 58 -1.814 2.420 -7.817 1.00 0.00 N ATOM 932 CA SER A 58 -1.351 3.728 -8.257 1.00 0.00 C ATOM 933 C SER A 58 -0.958 4.582 -7.049 1.00 0.00 C ATOM 934 O SER A 58 0.079 5.250 -7.046 1.00 0.00 O ATOM 935 CB SER A 58 -2.454 4.413 -9.060 1.00 0.00 C ATOM 936 OG SER A 58 -3.030 3.510 -9.993 1.00 0.00 O ATOM 0 H SER A 58 -2.787 2.218 -8.047 1.00 0.00 H new ATOM 0 HA SER A 58 -0.472 3.607 -8.891 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.224 4.786 -8.385 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.045 5.276 -9.586 1.00 0.00 H new ATOM 0 HG SER A 58 -3.736 3.966 -10.497 1.00 0.00 H new ATOM 942 N CYS A 59 -1.787 4.525 -6.012 1.00 0.00 N ATOM 943 CA CYS A 59 -1.516 5.205 -4.756 1.00 0.00 C ATOM 944 C CYS A 59 -0.368 4.515 -4.022 1.00 0.00 C ATOM 945 O CYS A 59 0.423 5.156 -3.336 1.00 0.00 O ATOM 946 CB CYS A 59 -2.781 5.198 -3.898 1.00 0.00 C ATOM 947 SG CYS A 59 -4.217 5.940 -4.707 1.00 0.00 S ATOM 0 H CYS A 59 -2.665 4.006 -6.021 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.223 6.236 -4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.019 4.169 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.582 5.734 -2.970 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.057 7.228 -4.780 1.00 0.00 H new ATOM 953 N LEU A 60 -0.286 3.199 -4.170 1.00 0.00 N ATOM 954 CA LEU A 60 0.809 2.431 -3.591 1.00 0.00 C ATOM 955 C LEU A 60 2.144 2.839 -4.214 1.00 0.00 C ATOM 956 O LEU A 60 3.174 2.874 -3.536 1.00 0.00 O ATOM 957 CB LEU A 60 0.579 0.929 -3.790 1.00 0.00 C ATOM 958 CG LEU A 60 -0.647 0.352 -3.074 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.812 -1.121 -3.411 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.527 0.540 -1.569 1.00 0.00 C ATOM 0 H LEU A 60 -0.965 2.641 -4.687 1.00 0.00 H new ATOM 0 HA LEU A 60 0.841 2.644 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.482 0.732 -4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.465 0.394 -3.447 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.530 0.890 -3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.687 -1.517 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.943 -1.236 -4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.075 -1.669 -3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.407 0.124 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.365 0.028 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.453 1.603 -1.340 1.00 0.00 H new ATOM 972 N LYS A 61 2.118 3.146 -5.506 1.00 0.00 N ATOM 973 CA LYS A 61 3.320 3.540 -6.227 1.00 0.00 C ATOM 974 C LYS A 61 3.642 5.021 -6.019 1.00 0.00 C ATOM 975 O LYS A 61 4.663 5.363 -5.430 1.00 0.00 O ATOM 976 CB LYS A 61 3.138 3.271 -7.724 1.00 0.00 C ATOM 977 CG LYS A 61 4.367 3.598 -8.558 1.00 0.00 C ATOM 978 CD LYS A 61 4.032 3.738 -10.036 1.00 0.00 C ATOM 979 CE LYS A 61 3.425 2.466 -10.610 1.00 0.00 C ATOM 980 NZ LYS A 61 4.371 1.316 -10.565 1.00 0.00 N ATOM 0 H LYS A 61 1.273 3.129 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 61 4.149 2.950 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.882 2.221 -7.867 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.295 3.858 -8.090 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.813 4.525 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.113 2.814 -8.428 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.335 4.565 -10.172 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.937 3.989 -10.590 1.00 0.00 H new ATOM 0 HE2 LYS A 61 2.523 2.213 -10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.123 2.644 -11.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.958 0.507 -11.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.268 1.587 -11.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.548 1.051 -9.575 1.00 0.00 H new ATOM 994 N SER A 62 2.745 5.888 -6.475 1.00 0.00 N ATOM 995 CA SER A 62 3.025 7.319 -6.532 1.00 0.00 C ATOM 996 C SER A 62 2.551 8.042 -5.273 1.00 0.00 C ATOM 997 O SER A 62 3.061 9.107 -4.930 1.00 0.00 O ATOM 998 CB SER A 62 2.359 7.917 -7.770 1.00 0.00 C ATOM 999 OG SER A 62 2.697 7.168 -8.927 1.00 0.00 O ATOM 0 H SER A 62 1.818 5.626 -6.811 1.00 0.00 H new ATOM 0 HA SER A 62 4.105 7.452 -6.593 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.277 7.927 -7.639 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.674 8.953 -7.895 1.00 0.00 H new ATOM 0 HG SER A 62 2.261 7.563 -9.711 1.00 0.00 H new ATOM 1005 N GLY A 63 1.573 7.467 -4.596 1.00 0.00 N ATOM 1006 CA GLY A 63 1.078 8.070 -3.379 1.00 0.00 C ATOM 1007 C GLY A 63 -0.344 8.573 -3.509 1.00 0.00 C ATOM 1008 O GLY A 63 -1.286 7.793 -3.463 1.00 0.00 O ATOM 0 H GLY A 63 1.114 6.597 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.128 7.340 -2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.728 8.899 -3.100 1.00 0.00 H new ATOM 1012 N LYS A 64 -0.488 9.882 -3.680 1.00 0.00 N ATOM 1013 CA LYS A 64 -1.794 10.551 -3.654 1.00 0.00 C ATOM 1014 C LYS A 64 -2.530 10.270 -2.342 1.00 0.00 C ATOM 1015 O LYS A 64 -3.740 10.470 -2.231 1.00 0.00 O ATOM 1016 CB LYS A 64 -2.648 10.136 -4.856 1.00 0.00 C ATOM 1017 CG LYS A 64 -2.911 11.267 -5.848 1.00 0.00 C ATOM 1018 CD LYS A 64 -4.075 12.159 -5.422 1.00 0.00 C ATOM 1019 CE LYS A 64 -3.734 13.063 -4.240 1.00 0.00 C ATOM 1020 NZ LYS A 64 -2.727 14.099 -4.591 1.00 0.00 N ATOM 0 H LYS A 64 0.295 10.515 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.619 11.625 -3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.151 9.317 -5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.603 9.752 -4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -2.011 11.873 -5.950 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.122 10.843 -6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.381 12.776 -6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.928 11.533 -5.159 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.642 13.549 -3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.355 12.455 -3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.665 14.798 -3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.799 13.650 -4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.011 14.576 -5.471 1.00 0.00 H new ATOM 1034 N VAL A 65 -1.771 9.825 -1.354 1.00 0.00 N ATOM 1035 CA VAL A 65 -2.280 9.523 -0.034 1.00 0.00 C ATOM 1036 C VAL A 65 -1.252 9.972 0.994 1.00 0.00 C ATOM 1037 O VAL A 65 -0.191 10.484 0.626 1.00 0.00 O ATOM 1038 CB VAL A 65 -2.547 8.006 0.149 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -3.643 7.521 -0.788 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -1.271 7.200 -0.064 1.00 0.00 C ATOM 0 H VAL A 65 -0.769 9.662 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 65 -3.226 10.048 0.098 1.00 0.00 H new ATOM 0 HB VAL A 65 -2.886 7.853 1.174 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.806 6.454 -0.635 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.566 8.063 -0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.343 7.698 -1.821 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.484 6.139 0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.897 7.371 -1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.518 7.513 0.659 1.00 0.00 H new ATOM 1050 N LYS A 66 -1.543 9.775 2.269 1.00 0.00 N ATOM 1051 CA LYS A 66 -0.579 10.106 3.305 1.00 0.00 C ATOM 1052 C LYS A 66 0.457 8.997 3.397 1.00 0.00 C ATOM 1053 O LYS A 66 1.659 9.265 3.456 1.00 0.00 O ATOM 1054 CB LYS A 66 -1.276 10.330 4.650 1.00 0.00 C ATOM 1055 CG LYS A 66 -0.355 10.856 5.747 1.00 0.00 C ATOM 1056 CD LYS A 66 0.385 12.120 5.317 1.00 0.00 C ATOM 1057 CE LYS A 66 -0.570 13.215 4.860 1.00 0.00 C ATOM 1058 NZ LYS A 66 0.152 14.463 4.492 1.00 0.00 N ATOM 0 H LYS A 66 -2.426 9.393 2.609 1.00 0.00 H new ATOM 0 HA LYS A 66 -0.077 11.038 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -2.096 11.034 4.510 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -1.717 9.389 4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.941 11.066 6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 66 0.369 10.085 6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.987 12.488 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 66 1.074 11.879 4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.144 12.862 4.003 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.284 13.430 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.533 15.183 4.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 0.680 14.815 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 0.815 14.265 3.716 1.00 0.00 H new ATOM 1072 N LYS A 67 -0.034 7.753 3.369 1.00 0.00 N ATOM 1073 CA LYS A 67 0.815 6.558 3.322 1.00 0.00 C ATOM 1074 C LYS A 67 1.545 6.346 4.650 1.00 0.00 C ATOM 1075 O LYS A 67 1.959 7.297 5.303 1.00 0.00 O ATOM 1076 CB LYS A 67 1.816 6.676 2.163 1.00 0.00 C ATOM 1077 CG LYS A 67 2.259 5.350 1.562 1.00 0.00 C ATOM 1078 CD LYS A 67 3.131 5.580 0.332 1.00 0.00 C ATOM 1079 CE LYS A 67 3.377 4.297 -0.446 1.00 0.00 C ATOM 1080 NZ LYS A 67 4.152 4.548 -1.694 1.00 0.00 N ATOM 0 H LYS A 67 -1.033 7.547 3.378 1.00 0.00 H new ATOM 0 HA LYS A 67 0.180 5.688 3.154 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.369 7.284 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.698 7.211 2.516 1.00 0.00 H new ATOM 0 HG2 LYS A 67 2.813 4.776 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.385 4.759 1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 67 2.652 6.311 -0.319 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.086 6.005 0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 67 3.918 3.589 0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 67 2.422 3.835 -0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 3.698 4.055 -2.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.176 5.569 -1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 5.123 4.195 -1.577 1.00 0.00 H new ATOM 1094 N TYR A 68 1.711 5.092 5.047 1.00 0.00 N ATOM 1095 CA TYR A 68 2.342 4.772 6.327 1.00 0.00 C ATOM 1096 C TYR A 68 3.873 4.817 6.213 1.00 0.00 C ATOM 1097 O TYR A 68 4.572 3.959 6.753 1.00 0.00 O ATOM 1098 CB TYR A 68 1.862 3.398 6.820 1.00 0.00 C ATOM 1099 CG TYR A 68 2.275 3.070 8.241 1.00 0.00 C ATOM 1100 CD1 TYR A 68 1.998 3.942 9.286 1.00 0.00 C ATOM 1101 CD2 TYR A 68 2.951 1.891 8.532 1.00 0.00 C ATOM 1102 CE1 TYR A 68 2.385 3.649 10.582 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.341 1.592 9.825 1.00 0.00 C ATOM 1104 CZ TYR A 68 3.055 2.472 10.846 1.00 0.00 C ATOM 1105 OH TYR A 68 3.444 2.180 12.135 1.00 0.00 O ATOM 0 H TYR A 68 1.419 4.279 4.505 1.00 0.00 H new ATOM 0 HA TYR A 68 2.047 5.524 7.059 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.775 3.359 6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 68 2.251 2.629 6.153 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.472 4.863 9.084 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.175 1.197 7.736 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.164 4.339 11.383 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.868 0.672 10.033 1.00 0.00 H new ATOM 0 HH TYR A 68 3.903 1.314 12.150 1.00 0.00 H new