USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 410 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 38 CYS SG : rot 159:sc= -0.0116 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 41 CYS SG : rot -44:sc= 0.64 USER MOD Set 1.4: A 59 CYS SG : rot -38:sc= -1.47! USER MOD Set 1.5: A 62 CYS SG : rot 180:sc= 0.465 USER MOD Set 2.1: A 11 CYS SG : rot 164:sc= 0.654 USER MOD Set 2.2: A 14 CYS SG : rot -56:sc= -0.0758 USER MOD Set 2.3: A 32 HIS : no HD1:sc= -6.69! C(o=-6.6!,f=-14!) USER MOD Set 2.4: A 35 CYS SG : rot 176:sc= -0.474 USER MOD Single : A 16 GLN : amide:sc= -0.0443 X(o=-0.044,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -46:sc= 1.22 USER MOD Single : A 33 LYS NZ :NH3+ -118:sc= -0.635 (180deg=-1.15!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.7) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0363 USER MOD Single : A 48 THR OG1 : rot -58:sc= 0.859 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.81 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.489 -3.496 -10.597 1.00 0.00 N ATOM 123 CA GLY A 10 -13.478 -4.253 -11.328 1.00 0.00 C ATOM 124 C GLY A 10 -12.079 -3.827 -10.899 1.00 0.00 C ATOM 125 O GLY A 10 -11.915 -2.892 -10.118 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.612 -5.319 -11.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.600 -4.094 -12.399 1.00 0.00 H new ATOM 129 N CYS A 11 -11.083 -4.581 -11.355 1.00 0.00 N ATOM 130 CA CYS A 11 -9.733 -4.476 -10.821 1.00 0.00 C ATOM 131 C CYS A 11 -8.749 -4.137 -11.962 1.00 0.00 C ATOM 132 O CYS A 11 -8.198 -5.037 -12.620 1.00 0.00 O ATOM 133 CB CYS A 11 -9.316 -5.756 -10.109 1.00 0.00 C ATOM 134 SG CYS A 11 -7.914 -5.567 -8.980 1.00 0.00 S ATOM 0 H CYS A 11 -11.188 -5.274 -12.096 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.714 -3.674 -10.083 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.169 -6.138 -9.548 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.064 -6.507 -10.858 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.854 -6.595 -8.187 1.00 0.00 H new ATOM 139 N PRO A 12 -8.345 -2.852 -12.000 1.00 0.00 N ATOM 140 CA PRO A 12 -7.260 -2.378 -12.897 1.00 0.00 C ATOM 141 C PRO A 12 -5.924 -3.079 -12.662 1.00 0.00 C ATOM 142 O PRO A 12 -4.970 -2.878 -13.412 1.00 0.00 O ATOM 143 CB PRO A 12 -7.178 -0.868 -12.715 1.00 0.00 C ATOM 144 CG PRO A 12 -8.004 -0.487 -11.521 1.00 0.00 C ATOM 145 CD PRO A 12 -8.879 -1.696 -11.224 1.00 0.00 C ATOM 0 HA PRO A 12 -7.494 -2.629 -13.931 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.142 -0.559 -12.573 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.543 -0.359 -13.607 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.370 -0.243 -10.668 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.611 0.394 -11.730 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.873 -1.918 -10.157 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.914 -1.495 -11.502 1.00 0.00 H new ATOM 153 N ARG A 13 -5.829 -3.755 -11.523 1.00 0.00 N ATOM 154 CA ARG A 13 -4.553 -4.255 -11.027 1.00 0.00 C ATOM 155 C ARG A 13 -4.200 -5.576 -11.701 1.00 0.00 C ATOM 156 O ARG A 13 -3.123 -5.719 -12.277 1.00 0.00 O ATOM 157 CB ARG A 13 -4.569 -4.437 -9.503 1.00 0.00 C ATOM 158 CG ARG A 13 -3.532 -3.613 -8.754 1.00 0.00 C ATOM 159 CD ARG A 13 -2.154 -3.860 -9.268 1.00 0.00 C ATOM 160 NE ARG A 13 -1.816 -2.976 -10.375 1.00 0.00 N ATOM 161 CZ ARG A 13 -0.771 -3.179 -11.180 1.00 0.00 C ATOM 162 NH1 ARG A 13 0.151 -4.097 -10.905 1.00 0.00 N ATOM 163 NH2 ARG A 13 -0.618 -2.406 -12.256 1.00 0.00 N ATOM 0 H ARG A 13 -6.625 -3.970 -10.923 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.795 -3.511 -11.271 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.559 -4.176 -9.130 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.410 -5.491 -9.275 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.771 -2.554 -8.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.573 -3.855 -7.692 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.436 -3.720 -8.460 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.069 -4.897 -9.594 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.407 -2.162 -10.543 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.069 -4.666 -10.062 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.940 -4.232 -11.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.295 -1.670 -12.456 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.176 -2.551 -12.879 1.00 0.00 H new ATOM 177 N CYS A 14 -5.012 -6.591 -11.413 1.00 0.00 N ATOM 178 CA CYS A 14 -4.771 -7.934 -11.911 1.00 0.00 C ATOM 179 C CYS A 14 -5.408 -8.117 -13.287 1.00 0.00 C ATOM 180 O CYS A 14 -4.950 -8.931 -14.088 1.00 0.00 O ATOM 181 CB CYS A 14 -5.248 -8.995 -10.922 1.00 0.00 C ATOM 182 SG CYS A 14 -6.978 -8.842 -10.420 1.00 0.00 S ATOM 0 H CYS A 14 -5.846 -6.503 -10.833 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.694 -8.066 -12.019 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.099 -9.979 -11.367 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.621 -8.950 -10.032 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.185 -7.655 -9.931 1.00 0.00 H new ATOM 187 N GLY A 15 -6.288 -7.178 -13.627 1.00 0.00 N ATOM 188 CA GLY A 15 -6.940 -7.170 -14.926 1.00 0.00 C ATOM 189 C GLY A 15 -8.172 -8.070 -14.912 1.00 0.00 C ATOM 190 O GLY A 15 -8.743 -8.372 -15.958 1.00 0.00 O ATOM 0 H GLY A 15 -6.564 -6.411 -13.014 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.229 -6.152 -15.188 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.243 -7.510 -15.691 1.00 0.00 H new ATOM 194 N GLN A 16 -8.645 -8.371 -13.707 1.00 0.00 N ATOM 195 CA GLN A 16 -9.951 -8.992 -13.526 1.00 0.00 C ATOM 196 C GLN A 16 -10.971 -7.954 -13.069 1.00 0.00 C ATOM 197 O GLN A 16 -10.614 -6.928 -12.494 1.00 0.00 O ATOM 198 CB GLN A 16 -9.910 -10.182 -12.564 1.00 0.00 C ATOM 199 CG GLN A 16 -9.849 -11.528 -13.262 1.00 0.00 C ATOM 200 CD GLN A 16 -8.610 -12.317 -12.919 1.00 0.00 C ATOM 201 OE1 GLN A 16 -7.785 -12.637 -13.771 1.00 0.00 O ATOM 202 NE2 GLN A 16 -8.447 -12.581 -11.625 1.00 0.00 N ATOM 0 H GLN A 16 -8.140 -8.194 -12.838 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.257 -9.388 -14.494 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.042 -10.081 -11.912 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -10.793 -10.153 -11.926 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -10.730 -12.111 -12.992 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.887 -11.373 -14.340 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.159 -12.296 -10.953 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.610 -13.068 -11.305 1.00 0.00 H new ATOM 211 N ALA A 17 -12.245 -8.291 -13.243 1.00 0.00 N ATOM 212 CA ALA A 17 -13.332 -7.511 -12.666 1.00 0.00 C ATOM 213 C ALA A 17 -14.156 -8.375 -11.714 1.00 0.00 C ATOM 214 O ALA A 17 -14.161 -9.601 -11.825 1.00 0.00 O ATOM 215 CB ALA A 17 -14.207 -6.925 -13.769 1.00 0.00 C ATOM 0 H ALA A 17 -12.550 -9.102 -13.781 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.909 -6.685 -12.095 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.015 -6.345 -13.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -13.604 -6.278 -14.406 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.628 -7.733 -14.367 1.00 0.00 H new ATOM 221 N VAL A 18 -14.703 -7.733 -10.688 1.00 0.00 N ATOM 222 CA VAL A 18 -15.261 -8.440 -9.543 1.00 0.00 C ATOM 223 C VAL A 18 -16.785 -8.313 -9.541 1.00 0.00 C ATOM 224 O VAL A 18 -17.316 -7.205 -9.626 1.00 0.00 O ATOM 225 CB VAL A 18 -14.611 -7.966 -8.229 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.883 -8.917 -7.067 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.119 -7.723 -8.386 1.00 0.00 C ATOM 0 H VAL A 18 -14.772 -6.717 -10.627 1.00 0.00 H new ATOM 0 HA VAL A 18 -15.029 -9.502 -9.626 1.00 0.00 H new ATOM 0 HB VAL A 18 -15.083 -7.013 -7.988 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.403 -8.537 -6.165 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.958 -8.992 -6.902 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.483 -9.903 -7.303 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.703 -7.390 -7.435 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.630 -8.648 -8.693 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.953 -6.956 -9.143 1.00 0.00 H new ATOM 237 N TYR A 19 -17.432 -9.394 -9.110 1.00 0.00 N ATOM 238 CA TYR A 19 -18.880 -9.416 -8.973 1.00 0.00 C ATOM 239 C TYR A 19 -19.274 -9.666 -7.521 1.00 0.00 C ATOM 240 O TYR A 19 -20.044 -8.904 -6.938 1.00 0.00 O ATOM 241 CB TYR A 19 -19.509 -10.477 -9.903 1.00 0.00 C ATOM 242 CG TYR A 19 -20.393 -9.906 -10.987 1.00 0.00 C ATOM 243 CD1 TYR A 19 -19.853 -9.326 -12.138 1.00 0.00 C ATOM 244 CD2 TYR A 19 -21.781 -9.948 -10.864 1.00 0.00 C ATOM 245 CE1 TYR A 19 -20.671 -8.829 -13.150 1.00 0.00 C ATOM 246 CE2 TYR A 19 -22.613 -9.465 -11.868 1.00 0.00 C ATOM 247 CZ TYR A 19 -22.055 -8.921 -13.017 1.00 0.00 C ATOM 248 OH TYR A 19 -22.902 -8.503 -14.005 1.00 0.00 O ATOM 0 H TYR A 19 -16.972 -10.266 -8.850 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.265 -8.441 -9.272 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -18.711 -11.055 -10.368 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -20.095 -11.171 -9.300 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.780 -9.262 -12.245 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -22.220 -10.365 -9.969 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -20.237 -8.377 -14.029 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -23.686 -9.513 -11.755 1.00 0.00 H new ATOM 0 HH TYR A 19 -23.829 -8.651 -13.725 1.00 0.00 H new ATOM 258 N ALA A 20 -18.608 -10.640 -6.911 1.00 0.00 N ATOM 259 CA ALA A 20 -18.725 -10.878 -5.479 1.00 0.00 C ATOM 260 C ALA A 20 -18.258 -9.652 -4.698 1.00 0.00 C ATOM 261 O ALA A 20 -18.671 -9.441 -3.558 1.00 0.00 O ATOM 262 CB ALA A 20 -17.929 -12.117 -5.081 1.00 0.00 C ATOM 0 H ALA A 20 -17.977 -11.282 -7.391 1.00 0.00 H new ATOM 0 HA ALA A 20 -19.773 -11.056 -5.236 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -18.026 -12.282 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -18.313 -12.984 -5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -16.878 -11.971 -5.332 1.00 0.00 H new ATOM 268 N ALA A 21 -17.624 -8.734 -5.423 1.00 0.00 N ATOM 269 CA ALA A 21 -17.154 -7.486 -4.840 1.00 0.00 C ATOM 270 C ALA A 21 -16.123 -7.766 -3.748 1.00 0.00 C ATOM 271 O ALA A 21 -16.464 -7.871 -2.572 1.00 0.00 O ATOM 272 CB ALA A 21 -18.327 -6.681 -4.290 1.00 0.00 C ATOM 0 H ALA A 21 -17.425 -8.834 -6.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.673 -6.894 -5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.959 -5.751 -3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.024 -6.455 -5.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.838 -7.261 -3.522 1.00 0.00 H new ATOM 278 N GLU A 22 -14.856 -7.768 -4.146 1.00 0.00 N ATOM 279 CA GLU A 22 -13.753 -7.682 -3.187 1.00 0.00 C ATOM 280 C GLU A 22 -13.128 -6.288 -3.244 1.00 0.00 C ATOM 281 O GLU A 22 -11.919 -6.133 -3.089 1.00 0.00 O ATOM 282 CB GLU A 22 -12.748 -8.768 -3.538 1.00 0.00 C ATOM 283 CG GLU A 22 -11.957 -9.330 -2.386 1.00 0.00 C ATOM 284 CD GLU A 22 -12.148 -10.783 -2.052 1.00 0.00 C ATOM 285 OE1 GLU A 22 -11.728 -11.699 -2.736 1.00 0.00 O ATOM 286 OE2 GLU A 22 -12.925 -10.942 -1.086 1.00 0.00 O ATOM 0 H GLU A 22 -14.564 -7.828 -5.122 1.00 0.00 H new ATOM 0 HA GLU A 22 -14.103 -7.836 -2.166 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -13.281 -9.587 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.049 -8.366 -4.271 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.899 -9.170 -2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.198 -8.747 -1.497 1.00 0.00 H new ATOM 293 N LYS A 23 -13.946 -5.311 -3.624 1.00 0.00 N ATOM 294 CA LYS A 23 -13.444 -4.021 -4.084 1.00 0.00 C ATOM 295 C LYS A 23 -12.975 -3.182 -2.898 1.00 0.00 C ATOM 296 O LYS A 23 -13.756 -2.881 -1.995 1.00 0.00 O ATOM 297 CB LYS A 23 -14.509 -3.241 -4.855 1.00 0.00 C ATOM 298 CG LYS A 23 -15.742 -2.886 -4.023 1.00 0.00 C ATOM 299 CD LYS A 23 -15.919 -1.391 -3.828 1.00 0.00 C ATOM 300 CE LYS A 23 -17.307 -0.956 -3.603 1.00 0.00 C ATOM 301 NZ LYS A 23 -17.624 -0.875 -2.155 1.00 0.00 N ATOM 0 H LYS A 23 -14.963 -5.389 -3.622 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.608 -4.221 -4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.065 -2.322 -5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.822 -3.829 -5.718 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.630 -3.290 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.666 -3.367 -3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.313 -1.076 -2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.530 -0.876 -4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.464 0.018 -4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.991 -1.653 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.609 -0.566 -2.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.498 -1.811 -1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.987 -0.192 -1.698 1.00 0.00 H new ATOM 315 N VAL A 24 -11.763 -2.650 -3.015 1.00 0.00 N ATOM 316 CA VAL A 24 -11.330 -1.525 -2.191 1.00 0.00 C ATOM 317 C VAL A 24 -11.276 -0.252 -3.032 1.00 0.00 C ATOM 318 O VAL A 24 -11.506 -0.293 -4.242 1.00 0.00 O ATOM 319 CB VAL A 24 -9.996 -1.853 -1.491 1.00 0.00 C ATOM 320 CG1 VAL A 24 -10.185 -2.714 -0.248 1.00 0.00 C ATOM 321 CG2 VAL A 24 -9.002 -2.493 -2.448 1.00 0.00 C ATOM 0 H VAL A 24 -11.060 -2.981 -3.675 1.00 0.00 H new ATOM 0 HA VAL A 24 -12.055 -1.346 -1.397 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.582 -0.900 -1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.215 -2.915 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -10.818 -2.188 0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.658 -3.656 -0.526 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -8.074 -2.709 -1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.420 -3.420 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -8.798 -1.809 -3.272 1.00 0.00 H new ATOM 331 N ILE A 25 -10.668 0.781 -2.449 1.00 0.00 N ATOM 332 CA ILE A 25 -10.536 2.066 -3.120 1.00 0.00 C ATOM 333 C ILE A 25 -9.332 2.830 -2.576 1.00 0.00 C ATOM 334 O ILE A 25 -9.002 2.725 -1.396 1.00 0.00 O ATOM 335 CB ILE A 25 -11.868 2.896 -2.978 1.00 0.00 C ATOM 336 CG1 ILE A 25 -12.336 2.854 -1.500 1.00 0.00 C ATOM 337 CG2 ILE A 25 -12.970 2.427 -3.951 1.00 0.00 C ATOM 338 CD1 ILE A 25 -12.157 4.188 -0.734 1.00 0.00 C ATOM 0 H ILE A 25 -10.261 0.749 -1.514 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.364 1.897 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.662 3.929 -3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.389 2.572 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -11.783 2.073 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.864 3.034 -3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.619 2.534 -4.977 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.207 1.381 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -12.509 4.069 0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.103 4.464 -0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.733 4.971 -1.227 1.00 0.00 H new ATOM 350 N GLY A 26 -8.811 3.730 -3.403 1.00 0.00 N ATOM 351 CA GLY A 26 -7.834 4.715 -2.958 1.00 0.00 C ATOM 352 C GLY A 26 -7.753 5.871 -3.949 1.00 0.00 C ATOM 353 O GLY A 26 -7.604 5.666 -5.151 1.00 0.00 O ATOM 0 H GLY A 26 -9.052 3.797 -4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.111 5.091 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.855 4.246 -2.857 1.00 0.00 H new ATOM 357 N ALA A 27 -7.872 7.084 -3.420 1.00 0.00 N ATOM 358 CA ALA A 27 -7.973 8.277 -4.251 1.00 0.00 C ATOM 359 C ALA A 27 -9.220 8.207 -5.128 1.00 0.00 C ATOM 360 O ALA A 27 -10.301 8.626 -4.717 1.00 0.00 O ATOM 361 CB ALA A 27 -6.715 8.440 -5.097 1.00 0.00 C ATOM 0 H ALA A 27 -7.901 7.267 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.062 9.151 -3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.804 9.335 -5.713 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.847 8.534 -4.444 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.593 7.568 -5.740 1.00 0.00 H new ATOM 367 N GLY A 28 -9.089 7.499 -6.245 1.00 0.00 N ATOM 368 CA GLY A 28 -10.230 7.147 -7.076 1.00 0.00 C ATOM 369 C GLY A 28 -9.955 5.853 -7.838 1.00 0.00 C ATOM 370 O GLY A 28 -10.659 5.523 -8.791 1.00 0.00 O ATOM 0 H GLY A 28 -8.195 7.156 -6.596 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.118 7.029 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.438 7.953 -7.779 1.00 0.00 H new ATOM 374 N LYS A 29 -9.009 5.079 -7.321 1.00 0.00 N ATOM 375 CA LYS A 29 -8.762 3.731 -7.813 1.00 0.00 C ATOM 376 C LYS A 29 -9.695 2.736 -7.129 1.00 0.00 C ATOM 377 O LYS A 29 -10.255 3.023 -6.072 1.00 0.00 O ATOM 378 CB LYS A 29 -7.314 3.296 -7.579 1.00 0.00 C ATOM 379 CG LYS A 29 -6.381 3.586 -8.756 1.00 0.00 C ATOM 380 CD LYS A 29 -6.874 2.999 -10.066 1.00 0.00 C ATOM 381 CE LYS A 29 -7.583 3.946 -10.942 1.00 0.00 C ATOM 382 NZ LYS A 29 -8.344 3.240 -12.002 1.00 0.00 N ATOM 0 H LYS A 29 -8.397 5.365 -6.556 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.951 3.743 -8.886 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.932 3.802 -6.692 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.296 2.227 -7.369 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.271 4.665 -8.867 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.392 3.185 -8.535 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.021 2.593 -10.609 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.538 2.163 -9.846 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.264 4.554 -10.347 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.866 4.627 -11.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.832 3.936 -12.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.690 2.680 -12.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.045 2.609 -11.564 1.00 0.00 H new ATOM 396 N SER A 30 -9.723 1.521 -7.665 1.00 0.00 N ATOM 397 CA SER A 30 -10.367 0.397 -6.998 1.00 0.00 C ATOM 398 C SER A 30 -9.558 -0.880 -7.212 1.00 0.00 C ATOM 399 O SER A 30 -8.883 -1.031 -8.229 1.00 0.00 O ATOM 400 CB SER A 30 -11.806 0.221 -7.461 1.00 0.00 C ATOM 401 OG SER A 30 -12.724 0.465 -6.410 1.00 0.00 O ATOM 0 H SER A 30 -9.304 1.289 -8.566 1.00 0.00 H new ATOM 0 HA SER A 30 -10.398 0.611 -5.930 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.009 0.902 -8.288 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.946 -0.791 -7.840 1.00 0.00 H new ATOM 0 HG SER A 30 -12.425 0.001 -5.600 1.00 0.00 H new ATOM 407 N TRP A 31 -9.506 -1.703 -6.170 1.00 0.00 N ATOM 408 CA TRP A 31 -8.610 -2.847 -6.134 1.00 0.00 C ATOM 409 C TRP A 31 -9.351 -4.079 -5.608 1.00 0.00 C ATOM 410 O TRP A 31 -10.417 -3.951 -5.007 1.00 0.00 O ATOM 411 CB TRP A 31 -7.341 -2.553 -5.339 1.00 0.00 C ATOM 412 CG TRP A 31 -6.895 -1.132 -5.346 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.565 -0.051 -4.838 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.591 -0.652 -5.712 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.796 1.084 -4.957 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.583 0.742 -5.485 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.457 -1.268 -6.230 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.483 1.534 -5.784 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -3.355 -0.485 -6.506 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.368 0.892 -6.300 1.00 0.00 C ATOM 0 H TRP A 31 -10.080 -1.595 -5.334 1.00 0.00 H new ATOM 0 HA TRP A 31 -8.284 -3.059 -7.152 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.501 -2.860 -4.306 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.534 -3.171 -5.734 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.554 -0.084 -4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.084 2.026 -4.694 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.439 -2.332 -6.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.495 2.602 -5.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.460 -0.952 -6.891 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.491 1.472 -6.547 1.00 0.00 H new ATOM 431 N HIS A 32 -8.642 -5.203 -5.603 1.00 0.00 N ATOM 432 CA HIS A 32 -9.069 -6.385 -4.863 1.00 0.00 C ATOM 433 C HIS A 32 -8.613 -6.286 -3.407 1.00 0.00 C ATOM 434 O HIS A 32 -7.566 -5.702 -3.122 1.00 0.00 O ATOM 435 CB HIS A 32 -8.547 -7.715 -5.461 1.00 0.00 C ATOM 436 CG HIS A 32 -9.377 -8.191 -6.620 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.889 -8.357 -7.894 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.602 -8.777 -6.606 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.805 -8.971 -8.628 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.838 -9.261 -7.866 1.00 0.00 N ATOM 0 H HIS A 32 -7.763 -5.320 -6.107 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.157 -6.404 -4.932 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.515 -7.583 -5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.540 -8.480 -4.685 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.267 -8.848 -5.758 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.718 -9.197 -9.681 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -11.675 -9.762 -8.164 1.00 0.00 H new ATOM 448 N LYS A 33 -9.215 -7.138 -2.578 1.00 0.00 N ATOM 449 CA LYS A 33 -8.822 -7.258 -1.183 1.00 0.00 C ATOM 450 C LYS A 33 -7.365 -7.700 -1.074 1.00 0.00 C ATOM 451 O LYS A 33 -6.741 -7.555 -0.025 1.00 0.00 O ATOM 452 CB LYS A 33 -9.700 -8.257 -0.427 1.00 0.00 C ATOM 453 CG LYS A 33 -9.362 -8.380 1.059 1.00 0.00 C ATOM 454 CD LYS A 33 -10.180 -9.442 1.771 1.00 0.00 C ATOM 455 CE LYS A 33 -10.530 -9.123 3.164 1.00 0.00 C ATOM 456 NZ LYS A 33 -11.200 -7.802 3.267 1.00 0.00 N ATOM 0 H LYS A 33 -9.979 -7.755 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 33 -8.948 -6.274 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -10.743 -7.958 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.602 -9.237 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.303 -8.614 1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.527 -7.418 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.099 -9.609 1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.623 -10.379 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.186 -9.897 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.628 -9.124 3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.623 -7.165 3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.311 -7.394 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.136 -7.921 3.704 1.00 0.00 H new ATOM 470 N SER A 34 -6.894 -8.370 -2.120 1.00 0.00 N ATOM 471 CA SER A 34 -5.610 -9.057 -2.082 1.00 0.00 C ATOM 472 C SER A 34 -4.762 -8.663 -3.288 1.00 0.00 C ATOM 473 O SER A 34 -3.819 -9.367 -3.649 1.00 0.00 O ATOM 474 CB SER A 34 -5.786 -10.567 -2.000 1.00 0.00 C ATOM 475 OG SER A 34 -4.683 -11.183 -1.359 1.00 0.00 O ATOM 0 H SER A 34 -7.386 -8.452 -3.010 1.00 0.00 H new ATOM 0 HA SER A 34 -5.087 -8.746 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.701 -10.799 -1.455 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.900 -10.976 -3.004 1.00 0.00 H new ATOM 0 HG SER A 34 -4.826 -12.152 -1.320 1.00 0.00 H new ATOM 481 N CYS A 35 -4.962 -7.428 -3.737 1.00 0.00 N ATOM 482 CA CYS A 35 -4.166 -6.861 -4.814 1.00 0.00 C ATOM 483 C CYS A 35 -3.421 -5.620 -4.341 1.00 0.00 C ATOM 484 O CYS A 35 -2.461 -5.178 -4.972 1.00 0.00 O ATOM 485 CB CYS A 35 -5.030 -6.559 -6.040 1.00 0.00 C ATOM 486 SG CYS A 35 -5.182 -7.934 -7.203 1.00 0.00 S ATOM 0 H CYS A 35 -5.674 -6.799 -3.367 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.424 -7.602 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.026 -6.270 -5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.609 -5.701 -6.564 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.002 -7.606 -8.157 1.00 0.00 H new ATOM 491 N PHE A 36 -3.780 -5.156 -3.145 1.00 0.00 N ATOM 492 CA PHE A 36 -3.270 -3.886 -2.639 1.00 0.00 C ATOM 493 C PHE A 36 -1.751 -3.942 -2.500 1.00 0.00 C ATOM 494 O PHE A 36 -1.220 -4.728 -1.716 1.00 0.00 O ATOM 495 CB PHE A 36 -3.884 -3.471 -1.279 1.00 0.00 C ATOM 496 CG PHE A 36 -4.627 -2.168 -1.358 1.00 0.00 C ATOM 497 CD1 PHE A 36 -4.009 -0.949 -1.638 1.00 0.00 C ATOM 498 CD2 PHE A 36 -6.005 -2.202 -1.134 1.00 0.00 C ATOM 499 CE1 PHE A 36 -4.747 0.239 -1.636 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.751 -1.034 -1.106 1.00 0.00 C ATOM 501 CZ PHE A 36 -6.121 0.187 -1.352 1.00 0.00 C ATOM 0 H PHE A 36 -4.418 -5.638 -2.513 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.563 -3.134 -3.371 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.562 -4.252 -0.937 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.091 -3.389 -0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.952 -0.922 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.496 -3.151 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.267 1.183 -1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.810 -1.068 -0.896 1.00 0.00 H new ATOM 0 HZ PHE A 36 -6.696 1.101 -1.324 1.00 0.00 H new ATOM 511 N ARG A 37 -1.072 -3.245 -3.405 1.00 0.00 N ATOM 512 CA ARG A 37 0.364 -3.409 -3.590 1.00 0.00 C ATOM 513 C ARG A 37 1.094 -2.114 -3.251 1.00 0.00 C ATOM 514 O ARG A 37 1.151 -1.188 -4.057 1.00 0.00 O ATOM 515 CB ARG A 37 0.704 -3.836 -5.024 1.00 0.00 C ATOM 516 CG ARG A 37 1.645 -5.028 -5.125 1.00 0.00 C ATOM 517 CD ARG A 37 2.411 -5.018 -6.404 1.00 0.00 C ATOM 518 NE ARG A 37 3.818 -5.331 -6.202 1.00 0.00 N ATOM 519 CZ ARG A 37 4.259 -6.547 -5.875 1.00 0.00 C ATOM 520 NH1 ARG A 37 3.422 -7.517 -5.519 1.00 0.00 N ATOM 521 NH2 ARG A 37 5.572 -6.779 -5.849 1.00 0.00 N ATOM 0 H ARG A 37 -1.498 -2.556 -4.026 1.00 0.00 H new ATOM 0 HA ARG A 37 0.693 -4.198 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.222 -4.076 -5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.154 -2.990 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.339 -5.016 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.071 -5.952 -5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.975 -5.741 -7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.322 -4.038 -6.872 1.00 0.00 H new ATOM 0 HE ARG A 37 4.502 -4.583 -6.316 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.418 -7.340 -5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.784 -8.438 -5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.227 -6.031 -6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.922 -7.704 -5.601 1.00 0.00 H new ATOM 535 N CYS A 38 1.664 -2.075 -2.051 1.00 0.00 N ATOM 536 CA CYS A 38 2.621 -1.027 -1.695 1.00 0.00 C ATOM 537 C CYS A 38 3.851 -1.126 -2.604 1.00 0.00 C ATOM 538 O CYS A 38 4.774 -1.891 -2.291 1.00 0.00 O ATOM 539 CB CYS A 38 2.994 -1.122 -0.221 1.00 0.00 C ATOM 540 SG CYS A 38 3.933 0.284 0.423 1.00 0.00 S ATOM 0 H CYS A 38 1.483 -2.752 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 38 2.165 -0.049 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.080 -1.227 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.577 -2.030 -0.067 1.00 0.00 H new ATOM 0 HG CYS A 38 3.819 0.325 1.717 1.00 0.00 H new ATOM 545 N ALA A 39 4.051 -0.056 -3.374 1.00 0.00 N ATOM 546 CA ALA A 39 5.279 0.138 -4.128 1.00 0.00 C ATOM 547 C ALA A 39 6.229 1.061 -3.369 1.00 0.00 C ATOM 548 O ALA A 39 7.047 1.757 -3.972 1.00 0.00 O ATOM 549 CB ALA A 39 4.966 0.695 -5.514 1.00 0.00 C ATOM 0 H ALA A 39 3.368 0.693 -3.489 1.00 0.00 H new ATOM 0 HA ALA A 39 5.772 -0.826 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.894 0.835 -6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.325 -0.004 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.455 1.652 -5.414 1.00 0.00 H new ATOM 555 N LYS A 40 6.302 0.838 -2.057 1.00 0.00 N ATOM 556 CA LYS A 40 7.101 1.691 -1.187 1.00 0.00 C ATOM 557 C LYS A 40 7.986 0.844 -0.277 1.00 0.00 C ATOM 558 O LYS A 40 9.196 1.049 -0.207 1.00 0.00 O ATOM 559 CB LYS A 40 6.229 2.604 -0.325 1.00 0.00 C ATOM 560 CG LYS A 40 6.837 3.983 -0.064 1.00 0.00 C ATOM 561 CD LYS A 40 8.162 3.919 0.675 1.00 0.00 C ATOM 562 CE LYS A 40 8.283 4.847 1.810 1.00 0.00 C ATOM 563 NZ LYS A 40 8.407 4.118 3.098 1.00 0.00 N ATOM 0 H LYS A 40 5.819 0.078 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 40 7.719 2.314 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.262 2.731 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.042 2.114 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.982 4.495 -1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.133 4.580 0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.310 2.902 1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.966 4.125 -0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.154 5.486 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.410 5.500 1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.490 4.802 3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.564 3.527 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.254 3.514 3.075 1.00 0.00 H new ATOM 577 N CYS A 41 7.378 -0.158 0.353 1.00 0.00 N ATOM 578 CA CYS A 41 8.136 -1.264 0.932 1.00 0.00 C ATOM 579 C CYS A 41 8.157 -2.448 -0.033 1.00 0.00 C ATOM 580 O CYS A 41 9.089 -3.253 -0.015 1.00 0.00 O ATOM 581 CB CYS A 41 7.627 -1.642 2.311 1.00 0.00 C ATOM 582 SG CYS A 41 5.892 -2.133 2.404 1.00 0.00 S ATOM 0 H CYS A 41 6.368 -0.227 0.475 1.00 0.00 H new ATOM 0 HA CYS A 41 9.165 -0.937 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.237 -2.462 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.781 -0.794 2.979 1.00 0.00 H new ATOM 0 HG CYS A 41 5.171 -1.313 1.699 1.00 0.00 H new ATOM 587 N GLY A 42 7.307 -2.346 -1.054 1.00 0.00 N ATOM 588 CA GLY A 42 7.362 -3.237 -2.202 1.00 0.00 C ATOM 589 C GLY A 42 6.538 -4.496 -1.938 1.00 0.00 C ATOM 590 O GLY A 42 6.801 -5.550 -2.516 1.00 0.00 O ATOM 0 H GLY A 42 6.567 -1.646 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.983 -2.725 -3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.397 -3.509 -2.410 1.00 0.00 H new ATOM 594 N LYS A 43 5.661 -4.406 -0.944 1.00 0.00 N ATOM 595 CA LYS A 43 5.042 -5.588 -0.356 1.00 0.00 C ATOM 596 C LYS A 43 3.575 -5.679 -0.767 1.00 0.00 C ATOM 597 O LYS A 43 2.873 -4.672 -0.841 1.00 0.00 O ATOM 598 CB LYS A 43 5.129 -5.575 1.172 1.00 0.00 C ATOM 599 CG LYS A 43 5.275 -6.963 1.796 1.00 0.00 C ATOM 600 CD LYS A 43 5.657 -6.919 3.265 1.00 0.00 C ATOM 601 CE LYS A 43 4.520 -6.885 4.198 1.00 0.00 C ATOM 602 NZ LYS A 43 3.898 -5.538 4.249 1.00 0.00 N ATOM 0 H LYS A 43 5.362 -3.524 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 43 5.589 -6.454 -0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.978 -4.961 1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.234 -5.099 1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.335 -7.504 1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.031 -7.524 1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.270 -7.791 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.277 -6.040 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.775 -7.620 3.892 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.857 -7.169 5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.389 -5.425 5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.638 -4.811 4.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.231 -5.433 3.458 1.00 0.00 H new ATOM 616 N SER A 44 3.092 -6.912 -0.914 1.00 0.00 N ATOM 617 CA SER A 44 1.656 -7.182 -0.856 1.00 0.00 C ATOM 618 C SER A 44 1.151 -6.962 0.573 1.00 0.00 C ATOM 619 O SER A 44 1.907 -7.139 1.530 1.00 0.00 O ATOM 620 CB SER A 44 1.328 -8.580 -1.349 1.00 0.00 C ATOM 621 OG SER A 44 1.238 -8.629 -2.762 1.00 0.00 O ATOM 0 H SER A 44 3.671 -7.736 -1.073 1.00 0.00 H new ATOM 0 HA SER A 44 1.145 -6.487 -1.523 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.095 -9.275 -1.009 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.385 -8.908 -0.913 1.00 0.00 H new ATOM 0 HG SER A 44 1.027 -9.543 -3.045 1.00 0.00 H new ATOM 627 N LEU A 45 -0.001 -6.304 0.681 1.00 0.00 N ATOM 628 CA LEU A 45 -0.404 -5.623 1.894 1.00 0.00 C ATOM 629 C LEU A 45 -1.417 -6.466 2.686 1.00 0.00 C ATOM 630 O LEU A 45 -1.795 -7.550 2.242 1.00 0.00 O ATOM 631 CB LEU A 45 -0.965 -4.244 1.519 1.00 0.00 C ATOM 632 CG LEU A 45 -0.274 -2.999 2.019 1.00 0.00 C ATOM 633 CD1 LEU A 45 -1.213 -1.796 1.886 1.00 0.00 C ATOM 634 CD2 LEU A 45 0.155 -3.152 3.470 1.00 0.00 C ATOM 0 H LEU A 45 -0.679 -6.232 -0.078 1.00 0.00 H new ATOM 0 HA LEU A 45 0.457 -5.484 2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.992 -4.188 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.998 -4.206 1.866 1.00 0.00 H new ATOM 0 HG LEU A 45 0.618 -2.840 1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.710 -0.900 2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.486 -1.661 0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.113 -1.970 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.650 -2.239 3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.722 -3.336 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.845 -3.991 3.559 1.00 0.00 H new ATOM 646 N GLU A 46 -2.086 -5.781 3.613 1.00 0.00 N ATOM 647 CA GLU A 46 -3.282 -6.318 4.251 1.00 0.00 C ATOM 648 C GLU A 46 -4.489 -5.434 3.925 1.00 0.00 C ATOM 649 O GLU A 46 -4.418 -4.585 3.038 1.00 0.00 O ATOM 650 CB GLU A 46 -3.027 -6.388 5.749 1.00 0.00 C ATOM 651 CG GLU A 46 -1.655 -6.850 6.164 1.00 0.00 C ATOM 652 CD GLU A 46 -1.531 -7.580 7.473 1.00 0.00 C ATOM 653 OE1 GLU A 46 -2.382 -7.562 8.345 1.00 0.00 O ATOM 654 OE2 GLU A 46 -0.390 -8.065 7.630 1.00 0.00 O ATOM 0 H GLU A 46 -1.818 -4.852 3.938 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.504 -7.318 3.879 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.200 -5.399 6.173 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.764 -7.058 6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.268 -7.500 5.379 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.004 -5.976 6.204 1.00 0.00 H new ATOM 661 N SER A 47 -5.632 -5.809 4.488 1.00 0.00 N ATOM 662 CA SER A 47 -6.917 -5.275 4.059 1.00 0.00 C ATOM 663 C SER A 47 -7.041 -3.807 4.457 1.00 0.00 C ATOM 664 O SER A 47 -7.419 -2.966 3.643 1.00 0.00 O ATOM 665 CB SER A 47 -8.076 -6.095 4.610 1.00 0.00 C ATOM 666 OG SER A 47 -7.667 -7.406 4.953 1.00 0.00 O ATOM 0 H SER A 47 -5.693 -6.486 5.248 1.00 0.00 H new ATOM 0 HA SER A 47 -6.965 -5.342 2.972 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.488 -5.600 5.489 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.873 -6.144 3.869 1.00 0.00 H new ATOM 0 HG SER A 47 -8.433 -7.906 5.305 1.00 0.00 H new ATOM 672 N THR A 48 -6.902 -3.557 5.754 1.00 0.00 N ATOM 673 CA THR A 48 -7.230 -2.261 6.331 1.00 0.00 C ATOM 674 C THR A 48 -5.992 -1.632 6.965 1.00 0.00 C ATOM 675 O THR A 48 -6.096 -0.885 7.938 1.00 0.00 O ATOM 676 CB THR A 48 -8.404 -2.373 7.391 1.00 0.00 C ATOM 677 OG1 THR A 48 -8.739 -0.999 7.767 1.00 0.00 O ATOM 678 CG2 THR A 48 -8.059 -3.232 8.606 1.00 0.00 C ATOM 0 H THR A 48 -6.562 -4.241 6.429 1.00 0.00 H new ATOM 0 HA THR A 48 -7.578 -1.617 5.523 1.00 0.00 H new ATOM 0 HB THR A 48 -9.255 -2.889 6.948 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.941 -0.553 8.121 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.911 -3.261 9.285 1.00 0.00 H new ATOM 0 HG22 THR A 48 -7.821 -4.244 8.280 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.199 -2.805 9.121 1.00 0.00 H new ATOM 686 N THR A 49 -4.885 -1.714 6.229 1.00 0.00 N ATOM 687 CA THR A 49 -3.633 -1.106 6.654 1.00 0.00 C ATOM 688 C THR A 49 -2.901 -0.507 5.456 1.00 0.00 C ATOM 689 O THR A 49 -1.949 -1.091 4.942 1.00 0.00 O ATOM 690 CB THR A 49 -2.710 -2.144 7.419 1.00 0.00 C ATOM 691 OG1 THR A 49 -1.555 -1.382 7.895 1.00 0.00 O ATOM 692 CG2 THR A 49 -2.294 -3.344 6.569 1.00 0.00 C ATOM 0 H THR A 49 -4.834 -2.198 5.333 1.00 0.00 H new ATOM 0 HA THR A 49 -3.870 -0.305 7.354 1.00 0.00 H new ATOM 0 HB THR A 49 -3.264 -2.595 8.243 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.947 -1.978 8.380 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.665 -4.009 7.161 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.183 -3.883 6.241 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.737 -2.998 5.698 1.00 0.00 H new ATOM 700 N LEU A 50 -3.485 0.556 4.907 1.00 0.00 N ATOM 701 CA LEU A 50 -3.114 1.044 3.584 1.00 0.00 C ATOM 702 C LEU A 50 -3.301 2.555 3.504 1.00 0.00 C ATOM 703 O LEU A 50 -4.048 3.140 4.288 1.00 0.00 O ATOM 704 CB LEU A 50 -3.936 0.261 2.548 1.00 0.00 C ATOM 705 CG LEU A 50 -5.396 0.650 2.393 1.00 0.00 C ATOM 706 CD1 LEU A 50 -5.576 1.668 1.276 1.00 0.00 C ATOM 707 CD2 LEU A 50 -6.208 -0.606 2.095 1.00 0.00 C ATOM 0 H LEU A 50 -4.220 1.097 5.362 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.058 0.874 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.451 0.370 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.893 -0.796 2.809 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.743 1.110 3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.631 1.928 1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.999 2.564 1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.227 1.242 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.259 -0.341 1.981 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.847 -1.063 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.099 -1.313 2.917 1.00 0.00 H new ATOM 719 N ALA A 51 -2.807 3.130 2.410 1.00 0.00 N ATOM 720 CA ALA A 51 -2.821 4.578 2.241 1.00 0.00 C ATOM 721 C ALA A 51 -2.719 4.941 0.761 1.00 0.00 C ATOM 722 O ALA A 51 -1.622 4.968 0.199 1.00 0.00 O ATOM 723 CB ALA A 51 -1.689 5.214 3.040 1.00 0.00 C ATOM 0 H ALA A 51 -2.394 2.617 1.631 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.765 4.968 2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.711 6.295 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.812 4.978 4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.733 4.824 2.690 1.00 0.00 H new ATOM 729 N ASP A 52 -3.793 5.555 0.262 1.00 0.00 N ATOM 730 CA ASP A 52 -3.870 5.914 -1.149 1.00 0.00 C ATOM 731 C ASP A 52 -3.349 7.331 -1.365 1.00 0.00 C ATOM 732 O ASP A 52 -3.352 8.151 -0.450 1.00 0.00 O ATOM 733 CB ASP A 52 -5.266 5.666 -1.716 1.00 0.00 C ATOM 734 CG ASP A 52 -6.359 6.401 -0.962 1.00 0.00 C ATOM 735 OD1 ASP A 52 -6.512 7.608 -1.248 1.00 0.00 O ATOM 736 OD2 ASP A 52 -7.079 5.806 -0.148 1.00 0.00 O ATOM 0 H ASP A 52 -4.614 5.811 0.811 1.00 0.00 H new ATOM 0 HA ASP A 52 -3.215 5.258 -1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -5.286 5.973 -2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -5.475 4.596 -1.694 1.00 0.00 H new ATOM 741 N LYS A 53 -3.023 7.633 -2.618 1.00 0.00 N ATOM 742 CA LYS A 53 -2.743 9.002 -3.032 1.00 0.00 C ATOM 743 C LYS A 53 -2.664 9.090 -4.554 1.00 0.00 C ATOM 744 O LYS A 53 -1.880 8.379 -5.183 1.00 0.00 O ATOM 745 CB LYS A 53 -1.434 9.521 -2.436 1.00 0.00 C ATOM 746 CG LYS A 53 -1.348 11.047 -2.364 1.00 0.00 C ATOM 747 CD LYS A 53 -2.485 11.669 -1.574 1.00 0.00 C ATOM 748 CE LYS A 53 -2.445 13.138 -1.486 1.00 0.00 C ATOM 749 NZ LYS A 53 -2.951 13.617 -0.175 1.00 0.00 N ATOM 0 H LYS A 53 -2.946 6.944 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 53 -3.560 9.621 -2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.316 9.112 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.601 9.148 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.399 11.331 -1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.351 11.454 -3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.430 11.372 -2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.474 11.258 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.422 13.485 -1.631 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.044 13.568 -2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.910 14.656 -0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -3.935 13.306 -0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.363 13.225 0.588 1.00 0.00 H new ATOM 763 N ASP A 54 -3.303 10.122 -5.093 1.00 0.00 N ATOM 764 CA ASP A 54 -3.252 10.403 -6.519 1.00 0.00 C ATOM 765 C ASP A 54 -3.830 9.236 -7.314 1.00 0.00 C ATOM 766 O ASP A 54 -5.046 9.048 -7.358 1.00 0.00 O ATOM 767 CB ASP A 54 -1.856 10.832 -6.963 1.00 0.00 C ATOM 768 CG ASP A 54 -1.749 12.316 -7.258 1.00 0.00 C ATOM 769 OD1 ASP A 54 -1.874 13.153 -6.351 1.00 0.00 O ATOM 770 OD2 ASP A 54 -1.482 12.628 -8.439 1.00 0.00 O ATOM 0 H ASP A 54 -3.866 10.782 -4.557 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.887 11.262 -6.733 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.139 10.571 -6.185 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.578 10.270 -7.855 1.00 0.00 H new ATOM 775 N GLY A 55 -2.940 8.361 -7.767 1.00 0.00 N ATOM 776 CA GLY A 55 -3.334 7.080 -8.336 1.00 0.00 C ATOM 777 C GLY A 55 -2.295 6.011 -8.012 1.00 0.00 C ATOM 778 O GLY A 55 -2.307 4.924 -8.587 1.00 0.00 O ATOM 0 H GLY A 55 -1.932 8.519 -7.750 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.306 6.783 -7.941 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.444 7.173 -9.416 1.00 0.00 H new ATOM 782 N GLU A 56 -1.450 6.312 -7.033 1.00 0.00 N ATOM 783 CA GLU A 56 -0.579 5.303 -6.434 1.00 0.00 C ATOM 784 C GLU A 56 -0.745 5.315 -4.912 1.00 0.00 C ATOM 785 O GLU A 56 -1.691 5.909 -4.396 1.00 0.00 O ATOM 786 CB GLU A 56 0.851 5.615 -6.846 1.00 0.00 C ATOM 787 CG GLU A 56 1.149 5.512 -8.320 1.00 0.00 C ATOM 788 CD GLU A 56 1.199 6.787 -9.113 1.00 0.00 C ATOM 789 OE1 GLU A 56 0.097 7.380 -9.113 1.00 0.00 O ATOM 790 OE2 GLU A 56 2.150 7.130 -9.792 1.00 0.00 O ATOM 0 H GLU A 56 -1.348 7.246 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.840 4.303 -6.781 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.091 6.626 -6.516 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.518 4.938 -6.312 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.109 5.008 -8.434 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.395 4.866 -8.770 1.00 0.00 H new ATOM 797 N ILE A 57 0.031 4.464 -4.246 1.00 0.00 N ATOM 798 CA ILE A 57 -0.292 4.028 -2.891 1.00 0.00 C ATOM 799 C ILE A 57 0.963 3.544 -2.171 1.00 0.00 C ATOM 800 O ILE A 57 1.696 2.697 -2.684 1.00 0.00 O ATOM 801 CB ILE A 57 -1.413 2.923 -2.933 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.853 1.648 -3.617 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.710 3.419 -3.610 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.857 0.473 -3.702 1.00 0.00 C ATOM 0 H ILE A 57 0.889 4.062 -4.624 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.682 4.873 -2.324 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.694 2.681 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.527 1.905 -4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.030 1.316 -3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.449 2.618 -3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.103 4.274 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.494 3.716 -4.636 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.383 -0.376 -4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.165 0.184 -2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.731 0.782 -4.275 1.00 0.00 H new ATOM 816 N TYR A 58 1.100 3.945 -0.909 1.00 0.00 N ATOM 817 CA TYR A 58 1.911 3.188 0.052 1.00 0.00 C ATOM 818 C TYR A 58 1.072 2.882 1.292 1.00 0.00 C ATOM 819 O TYR A 58 -0.133 3.148 1.307 1.00 0.00 O ATOM 820 CB TYR A 58 3.191 3.954 0.418 1.00 0.00 C ATOM 821 CG TYR A 58 2.991 5.438 0.646 1.00 0.00 C ATOM 822 CD1 TYR A 58 2.872 6.306 -0.440 1.00 0.00 C ATOM 823 CD2 TYR A 58 2.747 5.948 1.924 1.00 0.00 C ATOM 824 CE1 TYR A 58 2.552 7.648 -0.264 1.00 0.00 C ATOM 825 CE2 TYR A 58 2.425 7.290 2.118 1.00 0.00 C ATOM 826 CZ TYR A 58 2.339 8.139 1.016 1.00 0.00 C ATOM 827 OH TYR A 58 2.090 9.477 1.156 1.00 0.00 O ATOM 0 H TYR A 58 0.664 4.784 -0.526 1.00 0.00 H new ATOM 0 HA TYR A 58 2.221 2.248 -0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.617 3.515 1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.922 3.817 -0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.032 5.928 -1.439 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.809 5.289 2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.470 8.304 -1.118 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.244 7.669 3.113 1.00 0.00 H new ATOM 0 HH TYR A 58 1.958 9.688 2.104 1.00 0.00 H new ATOM 837 N CYS A 59 1.659 2.157 2.248 1.00 0.00 N ATOM 838 CA CYS A 59 0.863 1.277 3.114 1.00 0.00 C ATOM 839 C CYS A 59 0.806 1.790 4.535 1.00 0.00 C ATOM 840 O CYS A 59 1.543 2.716 4.913 1.00 0.00 O ATOM 841 CB CYS A 59 1.223 -0.178 2.951 1.00 0.00 C ATOM 842 SG CYS A 59 2.694 -0.832 3.718 1.00 0.00 S ATOM 0 H CYS A 59 2.660 2.159 2.441 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.173 1.314 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.380 -0.762 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.303 -0.373 1.882 1.00 0.00 H new ATOM 0 HG CYS A 59 3.651 0.044 3.639 1.00 0.00 H new ATOM 847 N LYS A 60 -0.332 1.516 5.201 1.00 0.00 N ATOM 848 CA LYS A 60 -0.401 1.726 6.648 1.00 0.00 C ATOM 849 C LYS A 60 0.394 0.636 7.374 1.00 0.00 C ATOM 850 O LYS A 60 0.884 0.869 8.485 1.00 0.00 O ATOM 851 CB LYS A 60 -1.837 1.723 7.158 1.00 0.00 C ATOM 852 CG LYS A 60 -2.112 2.758 8.253 1.00 0.00 C ATOM 853 CD LYS A 60 -3.543 2.726 8.756 1.00 0.00 C ATOM 854 CE LYS A 60 -4.309 3.961 8.524 1.00 0.00 C ATOM 855 NZ LYS A 60 -5.371 3.758 7.506 1.00 0.00 N ATOM 0 H LYS A 60 -1.187 1.161 4.772 1.00 0.00 H new ATOM 0 HA LYS A 60 0.029 2.706 6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.509 1.908 6.320 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.073 0.731 7.543 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.435 2.582 9.089 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.891 3.753 7.868 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.063 1.897 8.275 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.532 2.518 9.826 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -4.759 4.293 9.460 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.635 4.752 8.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -5.892 4.647 7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.938 3.465 6.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -6.027 3.020 7.831 1.00 0.00 H new ATOM 869 N GLY A 61 0.857 -0.331 6.585 1.00 0.00 N ATOM 870 CA GLY A 61 1.955 -1.207 6.958 1.00 0.00 C ATOM 871 C GLY A 61 3.270 -0.452 7.039 1.00 0.00 C ATOM 872 O GLY A 61 4.265 -0.962 7.563 1.00 0.00 O ATOM 0 H GLY A 61 0.474 -0.527 5.660 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.741 -1.670 7.921 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.042 -2.013 6.229 1.00 0.00 H new ATOM 876 N CYS A 62 3.226 0.839 6.704 1.00 0.00 N ATOM 877 CA CYS A 62 4.456 1.600 6.475 1.00 0.00 C ATOM 878 C CYS A 62 4.464 2.809 7.431 1.00 0.00 C ATOM 879 O CYS A 62 5.269 2.843 8.361 1.00 0.00 O ATOM 880 CB CYS A 62 4.552 2.068 5.029 1.00 0.00 C ATOM 881 SG CYS A 62 5.760 1.193 4.005 1.00 0.00 S ATOM 0 H CYS A 62 2.365 1.373 6.586 1.00 0.00 H new ATOM 0 HA CYS A 62 5.318 0.961 6.668 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.570 1.968 4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.799 3.130 5.025 1.00 0.00 H new ATOM 0 HG CYS A 62 5.743 1.682 2.801 1.00 0.00 H new ATOM 886 N TYR A 63 3.328 3.505 7.432 1.00 0.00 N ATOM 887 CA TYR A 63 2.988 4.438 8.495 1.00 0.00 C ATOM 888 C TYR A 63 2.923 3.711 9.840 1.00 0.00 C ATOM 889 O TYR A 63 3.140 4.318 10.888 1.00 0.00 O ATOM 890 CB TYR A 63 1.655 5.156 8.200 1.00 0.00 C ATOM 891 CG TYR A 63 1.564 6.556 8.761 1.00 0.00 C ATOM 892 CD1 TYR A 63 2.272 7.603 8.169 1.00 0.00 C ATOM 893 CD2 TYR A 63 0.813 6.837 9.906 1.00 0.00 C ATOM 894 CE1 TYR A 63 2.179 8.904 8.650 1.00 0.00 C ATOM 895 CE2 TYR A 63 0.713 8.135 10.405 1.00 0.00 C ATOM 896 CZ TYR A 63 1.389 9.169 9.760 1.00 0.00 C ATOM 897 OH TYR A 63 1.286 10.466 10.179 1.00 0.00 O ATOM 0 H TYR A 63 2.623 3.436 6.698 1.00 0.00 H new ATOM 0 HA TYR A 63 3.771 5.195 8.545 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.511 5.200 7.120 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.838 4.561 8.607 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.906 7.398 7.319 1.00 0.00 H new ATOM 0 HD2 TYR A 63 0.300 6.033 10.414 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.718 9.703 8.163 1.00 0.00 H new ATOM 0 HE2 TYR A 63 0.117 8.337 11.283 1.00 0.00 H new ATOM 0 HH TYR A 63 0.702 10.511 10.965 1.00 0.00 H new ATOM 907 N ALA A 64 2.913 2.383 9.757 1.00 0.00 N ATOM 908 CA ALA A 64 3.140 1.531 10.915 1.00 0.00 C ATOM 909 C ALA A 64 4.632 1.274 11.100 1.00 0.00 C ATOM 910 O ALA A 64 5.222 1.674 12.102 1.00 0.00 O ATOM 911 CB ALA A 64 2.374 0.219 10.765 1.00 0.00 C ATOM 0 H ALA A 64 2.748 1.872 8.890 1.00 0.00 H new ATOM 0 HA ALA A 64 2.771 2.041 11.805 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.553 -0.409 11.638 1.00 0.00 H new ATOM 0 HB2 ALA A 64 1.308 0.428 10.681 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.714 -0.300 9.869 1.00 0.00 H new ATOM 917 N LYS A 65 5.201 0.508 10.175 1.00 0.00 N ATOM 918 CA LYS A 65 6.525 -0.073 10.364 1.00 0.00 C ATOM 919 C LYS A 65 7.568 1.025 10.543 1.00 0.00 C ATOM 920 O LYS A 65 8.493 0.892 11.341 1.00 0.00 O ATOM 921 CB LYS A 65 6.930 -0.956 9.182 1.00 0.00 C ATOM 922 CG LYS A 65 6.770 -2.454 9.440 1.00 0.00 C ATOM 923 CD LYS A 65 7.586 -2.945 10.621 1.00 0.00 C ATOM 924 CE LYS A 65 8.797 -3.702 10.265 1.00 0.00 C ATOM 925 NZ LYS A 65 9.652 -3.950 11.453 1.00 0.00 N ATOM 0 H LYS A 65 4.764 0.275 9.284 1.00 0.00 H new ATOM 0 HA LYS A 65 6.479 -0.691 11.260 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.330 -0.681 8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.970 -0.751 8.928 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.717 -2.676 9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.067 -3.004 8.547 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.877 -2.086 11.226 1.00 0.00 H new ATOM 0 HD3 LYS A 65 6.952 -3.574 11.246 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.514 -4.653 9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.365 -3.151 9.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.497 -4.485 11.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.942 -3.041 11.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.117 -4.497 12.157 1.00 0.00 H new ATOM 939 N ASN A 66 7.331 2.149 9.876 1.00 0.00 N ATOM 940 CA ASN A 66 8.120 3.354 10.090 1.00 0.00 C ATOM 941 C ASN A 66 7.237 4.482 10.615 1.00 0.00 C ATOM 942 O ASN A 66 7.249 5.591 10.083 1.00 0.00 O ATOM 943 CB ASN A 66 8.935 3.720 8.852 1.00 0.00 C ATOM 944 CG ASN A 66 9.863 4.900 9.072 1.00 0.00 C ATOM 945 OD1 ASN A 66 9.710 5.954 8.437 1.00 0.00 O ATOM 946 ND2 ASN A 66 10.874 4.706 9.920 1.00 0.00 N ATOM 0 H ASN A 66 6.594 2.250 9.178 1.00 0.00 H new ATOM 0 HA ASN A 66 8.862 3.162 10.866 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.524 2.856 8.545 1.00 0.00 H new ATOM 0 HB3 ASN A 66 8.254 3.950 8.032 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.564 5.443 10.069 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.958 3.821 10.420 1.00 0.00 H new