USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -155:sc= 0.709 (180deg=0.0189) USER MOD Set 2.1: A 18 CYS SG : rot 140:sc= -0.809 USER MOD Set 2.2: A 21 CYS SG : rot -63:sc= -1.18! USER MOD Set 2.3: A 38 CYS SG : rot -127:sc= 0.726 USER MOD Set 2.4: A 39 CYS SG : rot 15:sc= 0.0132 USER MOD Set 2.5: A 42 CYS SG : rot -48:sc= 1.15 USER MOD Set 3.1: A 29 CYS SG : rot 120:sc= -1.54 USER MOD Set 3.2: A 32 CYS SG : rot -101:sc= 0.0438 USER MOD Set 3.3: A 37 TYR OH : rot 26:sc= 0.859 USER MOD Set 3.4: A 43 GLN : amide:sc= -1.25 K(o=-6,f=-5.4) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -3.27! C(o=-6!,f=-15!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.45 X(o=-6,f=-6) USER MOD Set 3.7: A 54 CYS SG : rot 179:sc= 0.631 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -45:sc= 0.0159 USER MOD Single : A 33 GLN : amide:sc= -11.7! C(o=-12!,f=-8.1!) USER MOD Single : A 34 ASN : amide:sc= 0.11 X(o=0.11,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.650 -3.913 6.253 1.00 0.00 N ATOM 166 CA ARG A 15 -0.245 -2.969 5.218 1.00 0.00 C ATOM 167 C ARG A 15 1.260 -3.044 4.974 1.00 0.00 C ATOM 168 O ARG A 15 2.047 -3.329 5.877 1.00 0.00 O ATOM 169 CB ARG A 15 -0.637 -1.545 5.615 1.00 0.00 C ATOM 170 CG ARG A 15 -0.723 -1.333 7.118 1.00 0.00 C ATOM 171 CD ARG A 15 -1.556 -0.108 7.461 1.00 0.00 C ATOM 172 NE ARG A 15 -1.517 0.198 8.888 1.00 0.00 N ATOM 173 CZ ARG A 15 -2.238 1.160 9.454 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.050 1.905 8.716 1.00 0.00 N ATOM 175 NH2 ARG A 15 -2.148 1.378 10.760 1.00 0.00 N ATOM 0 HA ARG A 15 -0.760 -3.236 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.091 -0.848 5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.601 -1.304 5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.160 -2.215 7.586 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.280 -1.219 7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.190 0.749 6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.589 -0.274 7.154 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.902 -0.357 9.483 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.122 1.740 7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.603 2.643 9.152 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.525 0.807 11.331 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.702 2.117 11.193 1.00 0.00 H new ATOM 189 N PRO A 16 1.670 -2.782 3.724 1.00 0.00 N ATOM 190 CA PRO A 16 3.082 -2.813 3.331 1.00 0.00 C ATOM 191 C PRO A 16 3.878 -1.663 3.938 1.00 0.00 C ATOM 192 O PRO A 16 3.426 -1.012 4.881 1.00 0.00 O ATOM 193 CB PRO A 16 3.030 -2.681 1.807 1.00 0.00 C ATOM 194 CG PRO A 16 1.745 -1.979 1.532 1.00 0.00 C ATOM 195 CD PRO A 16 0.787 -2.435 2.598 1.00 0.00 C ATOM 0 HA PRO A 16 3.581 -3.718 3.677 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.880 -2.113 1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.059 -3.658 1.324 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.877 -0.897 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.370 -2.226 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.082 -1.649 2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.199 -3.292 2.270 1.00 0.00 H new ATOM 203 N ARG A 17 5.064 -1.417 3.392 1.00 0.00 N ATOM 204 CA ARG A 17 5.923 -0.346 3.881 1.00 0.00 C ATOM 205 C ARG A 17 6.702 0.293 2.734 1.00 0.00 C ATOM 206 O ARG A 17 7.081 -0.380 1.776 1.00 0.00 O ATOM 207 CB ARG A 17 6.895 -0.882 4.934 1.00 0.00 C ATOM 208 CG ARG A 17 7.307 0.155 5.966 1.00 0.00 C ATOM 209 CD ARG A 17 6.142 0.542 6.864 1.00 0.00 C ATOM 210 NE ARG A 17 6.587 0.930 8.200 1.00 0.00 N ATOM 211 CZ ARG A 17 7.124 0.083 9.071 1.00 0.00 C ATOM 212 NH1 ARG A 17 7.284 -1.193 8.748 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.504 0.513 10.268 1.00 0.00 N ATOM 0 H ARG A 17 5.452 -1.945 2.610 1.00 0.00 H new ATOM 0 HA ARG A 17 5.288 0.415 4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.434 -1.727 5.445 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.787 -1.259 4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.121 -0.239 6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.688 1.042 5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.593 1.367 6.411 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.450 -0.296 6.942 1.00 0.00 H new ATOM 0 HE ARG A 17 6.479 1.905 8.480 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.994 -1.527 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.697 -1.841 9.419 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.384 1.494 10.519 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.916 -0.138 10.936 1.00 0.00 H new ATOM 227 N CYS A 18 6.936 1.597 2.839 1.00 0.00 N ATOM 228 CA CYS A 18 7.668 2.328 1.812 1.00 0.00 C ATOM 229 C CYS A 18 9.083 1.778 1.656 1.00 0.00 C ATOM 230 O CYS A 18 9.546 0.988 2.478 1.00 0.00 O ATOM 231 CB CYS A 18 7.723 3.817 2.157 1.00 0.00 C ATOM 232 SG CYS A 18 8.130 4.894 0.745 1.00 0.00 S ATOM 0 H CYS A 18 6.629 2.169 3.626 1.00 0.00 H new ATOM 0 HA CYS A 18 7.141 2.200 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.759 4.120 2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.464 3.970 2.942 1.00 0.00 H new ATOM 0 HG CYS A 18 7.402 5.970 0.796 1.00 0.00 H new ATOM 237 N ALA A 19 9.763 2.202 0.596 1.00 0.00 N ATOM 238 CA ALA A 19 11.126 1.755 0.334 1.00 0.00 C ATOM 239 C ALA A 19 12.116 2.907 0.464 1.00 0.00 C ATOM 240 O ALA A 19 13.305 2.751 0.181 1.00 0.00 O ATOM 241 CB ALA A 19 11.218 1.130 -1.050 1.00 0.00 C ATOM 0 H ALA A 19 9.393 2.854 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 19 11.386 1.003 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.241 0.800 -1.233 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.545 0.274 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.934 1.867 -1.802 1.00 0.00 H new ATOM 247 N TYR A 20 11.620 4.062 0.892 1.00 0.00 N ATOM 248 CA TYR A 20 12.462 5.242 1.056 1.00 0.00 C ATOM 249 C TYR A 20 12.347 5.800 2.471 1.00 0.00 C ATOM 250 O TYR A 20 13.335 6.240 3.060 1.00 0.00 O ATOM 251 CB TYR A 20 12.074 6.316 0.039 1.00 0.00 C ATOM 252 CG TYR A 20 12.639 7.682 0.356 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.028 8.508 1.292 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.784 8.147 -0.279 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.540 9.757 1.584 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.304 9.394 0.008 1.00 0.00 C ATOM 257 CZ TYR A 20 13.678 10.196 0.940 1.00 0.00 C ATOM 258 OH TYR A 20 14.193 11.439 1.230 1.00 0.00 O ATOM 0 H TYR A 20 10.639 4.207 1.132 1.00 0.00 H new ATOM 0 HA TYR A 20 13.497 4.946 0.885 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.418 6.010 -0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.987 6.384 -0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.138 8.167 1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.276 7.522 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.052 10.387 2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.196 9.739 -0.494 1.00 0.00 H new ATOM 0 HH TYR A 20 14.996 11.594 0.691 1.00 0.00 H new ATOM 268 N CYS A 21 11.134 5.778 3.013 1.00 0.00 N ATOM 269 CA CYS A 21 10.887 6.281 4.358 1.00 0.00 C ATOM 270 C CYS A 21 10.432 5.157 5.284 1.00 0.00 C ATOM 271 O CYS A 21 10.374 5.327 6.502 1.00 0.00 O ATOM 272 CB CYS A 21 9.833 7.389 4.326 1.00 0.00 C ATOM 273 SG CYS A 21 8.154 6.805 3.927 1.00 0.00 S ATOM 0 H CYS A 21 10.306 5.416 2.540 1.00 0.00 H new ATOM 0 HA CYS A 21 11.821 6.689 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.813 7.885 5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.130 8.138 3.592 1.00 0.00 H new ATOM 0 HG CYS A 21 8.141 6.311 2.725 1.00 0.00 H new ATOM 278 N SER A 22 10.110 4.008 4.698 1.00 0.00 N ATOM 279 CA SER A 22 9.657 2.857 5.469 1.00 0.00 C ATOM 280 C SER A 22 8.339 3.161 6.176 1.00 0.00 C ATOM 281 O SER A 22 8.122 2.745 7.313 1.00 0.00 O ATOM 282 CB SER A 22 10.718 2.453 6.495 1.00 0.00 C ATOM 283 OG SER A 22 11.971 2.234 5.872 1.00 0.00 O ATOM 0 H SER A 22 10.155 3.850 3.691 1.00 0.00 H new ATOM 0 HA SER A 22 9.496 2.029 4.778 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.815 3.234 7.250 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.402 1.547 7.012 1.00 0.00 H new ATOM 0 HG SER A 22 12.633 1.979 6.548 1.00 0.00 H new ATOM 289 N ALA A 23 7.463 3.891 5.492 1.00 0.00 N ATOM 290 CA ALA A 23 6.166 4.250 6.053 1.00 0.00 C ATOM 291 C ALA A 23 5.044 3.457 5.392 1.00 0.00 C ATOM 292 O ALA A 23 5.194 2.967 4.273 1.00 0.00 O ATOM 293 CB ALA A 23 5.921 5.744 5.900 1.00 0.00 C ATOM 0 H ALA A 23 7.628 4.245 4.550 1.00 0.00 H new ATOM 0 HA ALA A 23 6.174 4.001 7.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.949 5.999 6.323 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.701 6.296 6.424 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.937 6.009 4.843 1.00 0.00 H new ATOM 299 N GLU A 24 3.921 3.334 6.091 1.00 0.00 N ATOM 300 CA GLU A 24 2.774 2.599 5.571 1.00 0.00 C ATOM 301 C GLU A 24 2.538 2.928 4.100 1.00 0.00 C ATOM 302 O GLU A 24 2.127 4.037 3.760 1.00 0.00 O ATOM 303 CB GLU A 24 1.520 2.923 6.386 1.00 0.00 C ATOM 304 CG GLU A 24 1.280 1.967 7.542 1.00 0.00 C ATOM 305 CD GLU A 24 0.187 2.445 8.478 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.699 3.196 8.021 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.219 2.067 9.668 1.00 0.00 O ATOM 0 H GLU A 24 3.781 3.734 7.019 1.00 0.00 H new ATOM 0 HA GLU A 24 2.988 1.534 5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.603 3.937 6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.653 2.905 5.725 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.012 0.987 7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.206 1.843 8.104 1.00 0.00 H new ATOM 314 N ALA A 25 2.802 1.957 3.232 1.00 0.00 N ATOM 315 CA ALA A 25 2.618 2.142 1.798 1.00 0.00 C ATOM 316 C ALA A 25 1.162 1.925 1.400 1.00 0.00 C ATOM 317 O ALA A 25 0.420 1.220 2.083 1.00 0.00 O ATOM 318 CB ALA A 25 3.526 1.200 1.023 1.00 0.00 C ATOM 0 H ALA A 25 3.144 1.033 3.497 1.00 0.00 H new ATOM 0 HA ALA A 25 2.886 3.169 1.551 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.378 1.349 -0.046 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.566 1.406 1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.286 0.169 1.282 1.00 0.00 H new ATOM 324 N SER A 26 0.760 2.536 0.290 1.00 0.00 N ATOM 325 CA SER A 26 -0.609 2.412 -0.197 1.00 0.00 C ATOM 326 C SER A 26 -0.640 1.733 -1.563 1.00 0.00 C ATOM 327 O SER A 26 -1.551 0.960 -1.865 1.00 0.00 O ATOM 328 CB SER A 26 -1.268 3.790 -0.286 1.00 0.00 C ATOM 329 OG SER A 26 -1.454 4.350 1.003 1.00 0.00 O ATOM 0 H SER A 26 1.362 3.121 -0.289 1.00 0.00 H new ATOM 0 HA SER A 26 -1.165 1.796 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.649 4.454 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.230 3.705 -0.791 1.00 0.00 H new ATOM 0 HG SER A 26 -1.875 5.231 0.919 1.00 0.00 H new ATOM 335 N LYS A 27 0.361 2.025 -2.386 1.00 0.00 N ATOM 336 CA LYS A 27 0.451 1.443 -3.719 1.00 0.00 C ATOM 337 C LYS A 27 1.833 0.842 -3.958 1.00 0.00 C ATOM 338 O LYS A 27 2.732 0.980 -3.128 1.00 0.00 O ATOM 339 CB LYS A 27 0.155 2.504 -4.782 1.00 0.00 C ATOM 340 CG LYS A 27 -1.156 3.238 -4.560 1.00 0.00 C ATOM 341 CD LYS A 27 -1.205 4.541 -5.341 1.00 0.00 C ATOM 342 CE LYS A 27 -2.437 5.358 -4.985 1.00 0.00 C ATOM 343 NZ LYS A 27 -2.348 6.751 -5.503 1.00 0.00 N ATOM 0 H LYS A 27 1.122 2.662 -2.153 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.290 0.647 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.969 3.228 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.134 2.028 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.987 2.600 -4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.283 3.445 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.308 5.124 -5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.206 4.326 -6.410 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.324 4.874 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.557 5.380 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.207 7.275 -5.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.516 7.221 -5.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.259 6.731 -6.539 1.00 0.00 H new ATOM 357 N ARG A 28 1.994 0.175 -5.096 1.00 0.00 N ATOM 358 CA ARG A 28 3.266 -0.448 -5.443 1.00 0.00 C ATOM 359 C ARG A 28 3.820 0.135 -6.740 1.00 0.00 C ATOM 360 O ARG A 28 3.119 0.840 -7.467 1.00 0.00 O ATOM 361 CB ARG A 28 3.096 -1.961 -5.583 1.00 0.00 C ATOM 362 CG ARG A 28 2.956 -2.684 -4.253 1.00 0.00 C ATOM 363 CD ARG A 28 3.195 -4.178 -4.403 1.00 0.00 C ATOM 364 NE ARG A 28 2.346 -4.768 -5.435 1.00 0.00 N ATOM 365 CZ ARG A 28 2.380 -6.053 -5.769 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.217 -6.879 -5.157 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.575 -6.514 -6.718 1.00 0.00 N ATOM 0 H ARG A 28 1.260 0.052 -5.793 1.00 0.00 H new ATOM 0 HA ARG A 28 3.974 -0.242 -4.640 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.215 -2.164 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.954 -2.366 -6.119 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.666 -2.271 -3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.959 -2.513 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.242 -4.354 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.005 -4.673 -3.451 1.00 0.00 H new ATOM 0 HE ARG A 28 1.691 -4.160 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.837 -6.528 -4.427 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.241 -7.865 -5.416 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.930 -5.881 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.601 -7.501 -6.974 1.00 0.00 H new ATOM 381 N CYS A 29 5.083 -0.164 -7.024 1.00 0.00 N ATOM 382 CA CYS A 29 5.733 0.330 -8.232 1.00 0.00 C ATOM 383 C CYS A 29 4.948 -0.075 -9.477 1.00 0.00 C ATOM 384 O CYS A 29 4.898 -1.251 -9.836 1.00 0.00 O ATOM 385 CB CYS A 29 7.164 -0.205 -8.322 1.00 0.00 C ATOM 386 SG CYS A 29 8.180 0.600 -9.602 1.00 0.00 S ATOM 0 H CYS A 29 5.677 -0.746 -6.434 1.00 0.00 H new ATOM 0 HA CYS A 29 5.762 1.418 -8.180 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.650 -0.078 -7.355 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.128 -1.276 -8.522 1.00 0.00 H new ATOM 0 HG CYS A 29 9.212 1.163 -9.047 1.00 0.00 H new ATOM 391 N SER A 30 4.337 0.908 -10.130 1.00 0.00 N ATOM 392 CA SER A 30 3.551 0.654 -11.332 1.00 0.00 C ATOM 393 C SER A 30 4.439 0.144 -12.463 1.00 0.00 C ATOM 394 O SER A 30 3.951 -0.219 -13.534 1.00 0.00 O ATOM 395 CB SER A 30 2.827 1.928 -11.772 1.00 0.00 C ATOM 396 OG SER A 30 1.704 1.623 -12.581 1.00 0.00 O ATOM 0 H SER A 30 4.371 1.887 -9.847 1.00 0.00 H new ATOM 0 HA SER A 30 2.812 -0.113 -11.099 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.505 2.489 -10.894 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.514 2.568 -12.325 1.00 0.00 H new ATOM 0 HG SER A 30 1.951 0.941 -13.240 1.00 0.00 H new ATOM 402 N ARG A 31 5.745 0.120 -12.218 1.00 0.00 N ATOM 403 CA ARG A 31 6.701 -0.344 -13.215 1.00 0.00 C ATOM 404 C ARG A 31 6.841 -1.863 -13.169 1.00 0.00 C ATOM 405 O ARG A 31 6.777 -2.535 -14.199 1.00 0.00 O ATOM 406 CB ARG A 31 8.065 0.311 -12.988 1.00 0.00 C ATOM 407 CG ARG A 31 8.005 1.827 -12.895 1.00 0.00 C ATOM 408 CD ARG A 31 9.339 2.461 -13.255 1.00 0.00 C ATOM 409 NE ARG A 31 9.173 3.778 -13.863 1.00 0.00 N ATOM 410 CZ ARG A 31 8.939 4.885 -13.166 1.00 0.00 C ATOM 411 NH1 ARG A 31 8.845 4.832 -11.845 1.00 0.00 N ATOM 412 NH2 ARG A 31 8.799 6.047 -13.791 1.00 0.00 N ATOM 0 H ARG A 31 6.165 0.417 -11.337 1.00 0.00 H new ATOM 0 HA ARG A 31 6.328 -0.060 -14.199 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.500 -0.084 -12.070 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.733 0.032 -13.803 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.230 2.203 -13.563 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.723 2.120 -11.884 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.952 2.551 -12.358 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.876 1.809 -13.944 1.00 0.00 H new ATOM 0 HE ARG A 31 9.240 3.852 -14.878 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.952 3.940 -11.361 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.665 5.683 -11.312 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.871 6.091 -14.807 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.619 6.896 -13.255 1.00 0.00 H new ATOM 426 N CYS A 32 7.032 -2.398 -11.968 1.00 0.00 N ATOM 427 CA CYS A 32 7.182 -3.837 -11.786 1.00 0.00 C ATOM 428 C CYS A 32 6.171 -4.366 -10.773 1.00 0.00 C ATOM 429 O CYS A 32 5.781 -5.532 -10.821 1.00 0.00 O ATOM 430 CB CYS A 32 8.603 -4.169 -11.327 1.00 0.00 C ATOM 431 SG CYS A 32 9.123 -3.284 -9.822 1.00 0.00 S ATOM 0 H CYS A 32 7.087 -1.856 -11.105 1.00 0.00 H new ATOM 0 HA CYS A 32 6.995 -4.320 -12.745 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.674 -5.242 -11.148 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.298 -3.933 -12.133 1.00 0.00 H new ATOM 0 HG CYS A 32 9.888 -2.285 -10.149 1.00 0.00 H new ATOM 436 N GLN A 33 5.751 -3.499 -9.857 1.00 0.00 N ATOM 437 CA GLN A 33 4.786 -3.879 -8.832 1.00 0.00 C ATOM 438 C GLN A 33 5.406 -4.852 -7.835 1.00 0.00 C ATOM 439 O GLN A 33 4.717 -5.703 -7.274 1.00 0.00 O ATOM 440 CB GLN A 33 3.549 -4.507 -9.475 1.00 0.00 C ATOM 441 CG GLN A 33 3.063 -3.768 -10.711 1.00 0.00 C ATOM 442 CD GLN A 33 3.712 -4.273 -11.985 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.474 -5.404 -12.410 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.536 -3.435 -12.603 1.00 0.00 N ATOM 0 H GLN A 33 6.064 -2.530 -9.804 1.00 0.00 H new ATOM 0 HA GLN A 33 4.489 -2.978 -8.295 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.774 -5.539 -9.744 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.744 -4.538 -8.741 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.981 -3.875 -10.792 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.271 -2.704 -10.599 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.704 -2.507 -12.215 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.001 -3.720 -13.465 1.00 0.00 H new ATOM 453 N ASN A 34 6.711 -4.721 -7.620 1.00 0.00 N ATOM 454 CA ASN A 34 7.424 -5.590 -6.691 1.00 0.00 C ATOM 455 C ASN A 34 7.940 -4.800 -5.493 1.00 0.00 C ATOM 456 O ASN A 34 8.686 -5.323 -4.667 1.00 0.00 O ATOM 457 CB ASN A 34 8.590 -6.283 -7.400 1.00 0.00 C ATOM 458 CG ASN A 34 8.144 -7.490 -8.202 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.478 -8.628 -7.869 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.386 -7.248 -9.265 1.00 0.00 N ATOM 0 H ASN A 34 7.296 -4.021 -8.077 1.00 0.00 H new ATOM 0 HA ASN A 34 6.725 -6.346 -6.331 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.083 -5.572 -8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.328 -6.594 -6.661 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.056 -8.021 -9.843 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.134 -6.289 -9.504 1.00 0.00 H new ATOM 467 N GLU A 35 7.537 -3.536 -5.407 1.00 0.00 N ATOM 468 CA GLU A 35 7.959 -2.673 -4.310 1.00 0.00 C ATOM 469 C GLU A 35 6.786 -1.855 -3.778 1.00 0.00 C ATOM 470 O GLU A 35 5.742 -1.756 -4.423 1.00 0.00 O ATOM 471 CB GLU A 35 9.080 -1.738 -4.770 1.00 0.00 C ATOM 472 CG GLU A 35 9.802 -1.045 -3.626 1.00 0.00 C ATOM 473 CD GLU A 35 10.233 -2.010 -2.539 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.241 -2.719 -2.738 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.560 -2.056 -1.487 1.00 0.00 O ATOM 0 H GLU A 35 6.919 -3.087 -6.083 1.00 0.00 H new ATOM 0 HA GLU A 35 8.331 -3.307 -3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.803 -2.310 -5.352 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.662 -0.983 -5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.678 -0.527 -4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.148 -0.286 -3.195 1.00 0.00 H new ATOM 482 N TRP A 36 6.966 -1.272 -2.599 1.00 0.00 N ATOM 483 CA TRP A 36 5.922 -0.463 -1.979 1.00 0.00 C ATOM 484 C TRP A 36 6.416 0.956 -1.718 1.00 0.00 C ATOM 485 O TRP A 36 7.608 1.179 -1.506 1.00 0.00 O ATOM 486 CB TRP A 36 5.460 -1.105 -0.670 1.00 0.00 C ATOM 487 CG TRP A 36 4.581 -2.302 -0.873 1.00 0.00 C ATOM 488 CD1 TRP A 36 4.952 -3.614 -0.794 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.185 -2.296 -1.191 1.00 0.00 C ATOM 490 NE1 TRP A 36 3.870 -4.424 -1.043 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.774 -3.640 -1.289 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.242 -1.286 -1.401 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.462 -3.997 -1.588 1.00 0.00 C ATOM 494 CZ3 TRP A 36 0.940 -1.642 -1.698 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.560 -2.988 -1.789 1.00 0.00 C ATOM 0 H TRP A 36 7.824 -1.344 -2.053 1.00 0.00 H new ATOM 0 HA TRP A 36 5.079 -0.413 -2.668 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.334 -1.400 -0.090 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.921 -0.363 -0.080 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.949 -3.964 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 36 3.881 -5.444 -1.044 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.526 -0.246 -1.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.167 -5.033 -1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.203 -0.870 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.465 -3.234 -2.022 1.00 0.00 H new ATOM 506 N TYR A 37 5.493 1.911 -1.734 1.00 0.00 N ATOM 507 CA TYR A 37 5.836 3.309 -1.501 1.00 0.00 C ATOM 508 C TYR A 37 4.627 4.088 -0.992 1.00 0.00 C ATOM 509 O TYR A 37 3.545 4.032 -1.577 1.00 0.00 O ATOM 510 CB TYR A 37 6.364 3.948 -2.786 1.00 0.00 C ATOM 511 CG TYR A 37 7.660 3.341 -3.276 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.883 3.770 -2.775 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.661 2.341 -4.240 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.070 3.219 -3.219 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.843 1.783 -4.689 1.00 0.00 C ATOM 516 CZ TYR A 37 10.044 2.226 -4.176 1.00 0.00 C ATOM 517 OH TYR A 37 11.223 1.674 -4.622 1.00 0.00 O ATOM 0 H TYR A 37 4.502 1.743 -1.906 1.00 0.00 H new ATOM 0 HA TYR A 37 6.615 3.344 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.609 3.851 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.513 5.014 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.906 4.547 -2.026 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.722 1.994 -4.646 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.012 3.564 -2.819 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.826 1.004 -5.437 1.00 0.00 H new ATOM 0 HH TYR A 37 11.909 1.763 -3.928 1.00 0.00 H new ATOM 527 N CYS A 38 4.820 4.817 0.103 1.00 0.00 N ATOM 528 CA CYS A 38 3.748 5.609 0.693 1.00 0.00 C ATOM 529 C CYS A 38 3.330 6.741 -0.241 1.00 0.00 C ATOM 530 O CYS A 38 2.152 7.091 -0.321 1.00 0.00 O ATOM 531 CB CYS A 38 4.192 6.182 2.041 1.00 0.00 C ATOM 532 SG CYS A 38 5.364 7.571 1.908 1.00 0.00 S ATOM 0 H CYS A 38 5.709 4.875 0.599 1.00 0.00 H new ATOM 0 HA CYS A 38 2.890 4.955 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.311 6.515 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.652 5.387 2.628 1.00 0.00 H new ATOM 0 HG CYS A 38 6.410 7.328 2.641 1.00 0.00 H new ATOM 537 N CYS A 39 4.303 7.308 -0.945 1.00 0.00 N ATOM 538 CA CYS A 39 4.037 8.401 -1.874 1.00 0.00 C ATOM 539 C CYS A 39 4.845 8.233 -3.157 1.00 0.00 C ATOM 540 O CYS A 39 5.764 7.416 -3.221 1.00 0.00 O ATOM 541 CB CYS A 39 4.367 9.744 -1.221 1.00 0.00 C ATOM 542 SG CYS A 39 3.104 10.336 -0.070 1.00 0.00 S ATOM 0 H CYS A 39 5.283 7.029 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 39 2.977 8.379 -2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.314 9.654 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.510 10.490 -2.002 1.00 0.00 H new ATOM 0 HG CYS A 39 2.296 9.362 0.226 1.00 0.00 H new ATOM 548 N ARG A 40 4.496 9.011 -4.176 1.00 0.00 N ATOM 549 CA ARG A 40 5.187 8.946 -5.458 1.00 0.00 C ATOM 550 C ARG A 40 6.635 9.407 -5.319 1.00 0.00 C ATOM 551 O ARG A 40 7.554 8.755 -5.814 1.00 0.00 O ATOM 552 CB ARG A 40 4.464 9.807 -6.495 1.00 0.00 C ATOM 553 CG ARG A 40 5.156 9.842 -7.848 1.00 0.00 C ATOM 554 CD ARG A 40 4.719 8.681 -8.727 1.00 0.00 C ATOM 555 NE ARG A 40 5.023 8.916 -10.136 1.00 0.00 N ATOM 556 CZ ARG A 40 4.241 9.615 -10.950 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.113 10.146 -10.498 1.00 0.00 N ATOM 558 NH2 ARG A 40 4.586 9.786 -12.220 1.00 0.00 N ATOM 0 H ARG A 40 3.739 9.694 -4.139 1.00 0.00 H new ATOM 0 HA ARG A 40 5.184 7.908 -5.792 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.450 9.429 -6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.379 10.825 -6.114 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.931 10.784 -8.349 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.236 9.806 -7.707 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.216 7.769 -8.396 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.647 8.521 -8.609 1.00 0.00 H new ATOM 0 HE ARG A 40 5.884 8.521 -10.516 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.844 10.018 -9.522 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.514 10.683 -11.126 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.453 9.380 -12.572 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.984 10.323 -12.844 1.00 0.00 H new ATOM 572 N GLU A 41 6.829 10.536 -4.644 1.00 0.00 N ATOM 573 CA GLU A 41 8.165 11.084 -4.442 1.00 0.00 C ATOM 574 C GLU A 41 9.137 9.997 -3.990 1.00 0.00 C ATOM 575 O GLU A 41 10.195 9.806 -4.589 1.00 0.00 O ATOM 576 CB GLU A 41 8.127 12.212 -3.408 1.00 0.00 C ATOM 577 CG GLU A 41 9.156 13.301 -3.658 1.00 0.00 C ATOM 578 CD GLU A 41 9.189 14.337 -2.551 1.00 0.00 C ATOM 579 OE1 GLU A 41 9.511 13.969 -1.402 1.00 0.00 O ATOM 580 OE2 GLU A 41 8.893 15.517 -2.835 1.00 0.00 O ATOM 0 H GLU A 41 6.079 11.088 -4.228 1.00 0.00 H new ATOM 0 HA GLU A 41 8.513 11.485 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.132 12.658 -3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.290 11.790 -2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.143 12.848 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.936 13.793 -4.605 1.00 0.00 H new ATOM 587 N CYS A 42 8.769 9.288 -2.927 1.00 0.00 N ATOM 588 CA CYS A 42 9.606 8.222 -2.392 1.00 0.00 C ATOM 589 C CYS A 42 9.972 7.219 -3.483 1.00 0.00 C ATOM 590 O CYS A 42 11.147 6.919 -3.694 1.00 0.00 O ATOM 591 CB CYS A 42 8.887 7.506 -1.247 1.00 0.00 C ATOM 592 SG CYS A 42 8.935 8.405 0.337 1.00 0.00 S ATOM 0 H CYS A 42 7.896 9.433 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 42 10.524 8.671 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.847 7.344 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.336 6.523 -1.108 1.00 0.00 H new ATOM 0 HG CYS A 42 10.153 8.786 0.583 1.00 0.00 H new ATOM 597 N GLN A 43 8.958 6.705 -4.171 1.00 0.00 N ATOM 598 CA GLN A 43 9.174 5.736 -5.239 1.00 0.00 C ATOM 599 C GLN A 43 10.138 6.284 -6.285 1.00 0.00 C ATOM 600 O GLN A 43 10.640 5.544 -7.131 1.00 0.00 O ATOM 601 CB GLN A 43 7.843 5.367 -5.898 1.00 0.00 C ATOM 602 CG GLN A 43 7.975 4.316 -6.988 1.00 0.00 C ATOM 603 CD GLN A 43 6.671 4.069 -7.721 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.600 4.463 -7.257 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.754 3.414 -8.873 1.00 0.00 N ATOM 0 H GLN A 43 7.980 6.943 -4.008 1.00 0.00 H new ATOM 0 HA GLN A 43 9.615 4.841 -4.800 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.158 5.001 -5.133 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.396 6.266 -6.323 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.735 4.632 -7.703 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.322 3.382 -6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.662 3.106 -9.220 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.910 3.219 -9.411 1.00 0.00 H new ATOM 614 N VAL A 44 10.392 7.588 -6.224 1.00 0.00 N ATOM 615 CA VAL A 44 11.297 8.236 -7.165 1.00 0.00 C ATOM 616 C VAL A 44 12.680 8.428 -6.554 1.00 0.00 C ATOM 617 O VAL A 44 13.696 8.313 -7.240 1.00 0.00 O ATOM 618 CB VAL A 44 10.752 9.604 -7.616 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.610 10.179 -8.733 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.301 9.480 -8.058 1.00 0.00 C ATOM 0 H VAL A 44 9.983 8.216 -5.532 1.00 0.00 H new ATOM 0 HA VAL A 44 11.375 7.580 -8.032 1.00 0.00 H new ATOM 0 HB VAL A 44 10.793 10.289 -6.769 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.210 11.146 -9.039 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.633 10.306 -8.378 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.603 9.498 -9.584 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.932 10.456 -8.373 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.233 8.780 -8.891 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.697 9.115 -7.227 1.00 0.00 H new ATOM 630 N LYS A 45 12.713 8.723 -5.259 1.00 0.00 N ATOM 631 CA LYS A 45 13.972 8.930 -4.553 1.00 0.00 C ATOM 632 C LYS A 45 14.755 7.626 -4.442 1.00 0.00 C ATOM 633 O LYS A 45 15.947 7.578 -4.748 1.00 0.00 O ATOM 634 CB LYS A 45 13.709 9.500 -3.157 1.00 0.00 C ATOM 635 CG LYS A 45 12.970 10.826 -3.171 1.00 0.00 C ATOM 636 CD LYS A 45 12.727 11.344 -1.763 1.00 0.00 C ATOM 637 CE LYS A 45 11.867 12.598 -1.771 1.00 0.00 C ATOM 638 NZ LYS A 45 11.948 13.335 -0.479 1.00 0.00 N ATOM 0 H LYS A 45 11.882 8.824 -4.677 1.00 0.00 H new ATOM 0 HA LYS A 45 14.567 9.642 -5.124 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.130 8.777 -2.582 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.661 9.629 -2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.547 11.559 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.016 10.707 -3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.239 10.571 -1.169 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.682 11.560 -1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.186 13.252 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.830 12.326 -1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.085 13.901 -0.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.039 12.656 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.776 13.964 -0.489 1.00 0.00 H new ATOM 652 N HIS A 46 14.077 6.569 -4.004 1.00 0.00 N ATOM 653 CA HIS A 46 14.710 5.264 -3.856 1.00 0.00 C ATOM 654 C HIS A 46 15.021 4.652 -5.218 1.00 0.00 C ATOM 655 O HIS A 46 15.781 3.689 -5.318 1.00 0.00 O ATOM 656 CB HIS A 46 13.807 4.324 -3.056 1.00 0.00 C ATOM 657 CG HIS A 46 14.351 2.934 -2.930 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.725 1.830 -3.468 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.469 2.473 -2.323 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.435 0.749 -3.197 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.498 1.112 -2.503 1.00 0.00 N ATOM 0 H HIS A 46 13.090 6.591 -3.746 1.00 0.00 H new ATOM 0 HA HIS A 46 15.648 5.402 -3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.657 4.738 -2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.828 4.280 -3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.202 3.065 -1.795 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.188 -0.260 -3.493 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.223 0.484 -2.157 1.00 0.00 H new ATOM 669 N TRP A 47 14.427 5.217 -6.264 1.00 0.00 N ATOM 670 CA TRP A 47 14.641 4.726 -7.621 1.00 0.00 C ATOM 671 C TRP A 47 16.095 4.321 -7.831 1.00 0.00 C ATOM 672 O TRP A 47 16.386 3.174 -8.168 1.00 0.00 O ATOM 673 CB TRP A 47 14.244 5.795 -8.640 1.00 0.00 C ATOM 674 CG TRP A 47 14.315 5.319 -10.059 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.161 5.766 -11.033 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.506 4.303 -10.663 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.927 5.091 -12.206 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.917 4.187 -12.006 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.476 3.480 -10.201 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.332 3.282 -12.887 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.896 2.582 -11.077 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.326 2.488 -12.408 1.00 0.00 C ATOM 0 H TRP A 47 13.794 6.014 -6.198 1.00 0.00 H new ATOM 0 HA TRP A 47 14.015 3.846 -7.765 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.229 6.130 -8.427 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.897 6.660 -8.521 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.905 6.537 -10.900 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.425 5.239 -13.084 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.139 3.544 -9.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.661 3.209 -13.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.098 1.942 -10.730 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.854 1.775 -13.068 1.00 0.00 H new ATOM 693 N GLU A 48 17.005 5.269 -7.628 1.00 0.00 N ATOM 694 CA GLU A 48 18.430 5.009 -7.797 1.00 0.00 C ATOM 695 C GLU A 48 18.783 3.597 -7.338 1.00 0.00 C ATOM 696 O GLU A 48 19.611 2.922 -7.949 1.00 0.00 O ATOM 697 CB GLU A 48 19.254 6.033 -7.014 1.00 0.00 C ATOM 698 CG GLU A 48 20.749 5.932 -7.266 1.00 0.00 C ATOM 699 CD GLU A 48 21.540 6.984 -6.512 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.633 8.126 -7.008 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.066 6.663 -5.425 1.00 0.00 O ATOM 0 H GLU A 48 16.781 6.223 -7.346 1.00 0.00 H new ATOM 0 HA GLU A 48 18.667 5.098 -8.857 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.917 7.036 -7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.064 5.902 -5.949 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.097 4.942 -6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.941 6.034 -8.334 1.00 0.00 H new ATOM 708 N LYS A 49 18.149 3.157 -6.257 1.00 0.00 N ATOM 709 CA LYS A 49 18.393 1.826 -5.714 1.00 0.00 C ATOM 710 C LYS A 49 17.406 0.815 -6.288 1.00 0.00 C ATOM 711 O LYS A 49 17.770 -0.324 -6.584 1.00 0.00 O ATOM 712 CB LYS A 49 18.288 1.848 -4.187 1.00 0.00 C ATOM 713 CG LYS A 49 19.179 2.889 -3.531 1.00 0.00 C ATOM 714 CD LYS A 49 18.608 3.354 -2.202 1.00 0.00 C ATOM 715 CE LYS A 49 19.696 3.888 -1.284 1.00 0.00 C ATOM 716 NZ LYS A 49 19.128 4.601 -0.106 1.00 0.00 N ATOM 0 H LYS A 49 17.461 3.704 -5.739 1.00 0.00 H new ATOM 0 HA LYS A 49 19.401 1.524 -5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.252 2.039 -3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.548 0.863 -3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.174 2.471 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.293 3.744 -4.198 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.864 4.131 -2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.095 2.525 -1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.320 3.062 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.342 4.566 -1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.902 4.950 0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.553 5.404 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.532 3.947 0.441 1.00 0.00 H new ATOM 730 N HIS A 50 16.155 1.238 -6.442 1.00 0.00 N ATOM 731 CA HIS A 50 15.116 0.369 -6.983 1.00 0.00 C ATOM 732 C HIS A 50 15.396 0.030 -8.444 1.00 0.00 C ATOM 733 O HIS A 50 15.556 -1.136 -8.801 1.00 0.00 O ATOM 734 CB HIS A 50 13.746 1.037 -6.855 1.00 0.00 C ATOM 735 CG HIS A 50 12.604 0.132 -7.203 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.446 -1.124 -6.657 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.560 0.309 -8.046 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.355 -1.682 -7.150 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.798 -0.833 -7.996 1.00 0.00 N ATOM 0 H HIS A 50 15.837 2.176 -6.200 1.00 0.00 H new ATOM 0 HA HIS A 50 15.116 -0.557 -6.408 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.618 1.393 -5.833 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.716 1.913 -7.503 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.363 1.185 -8.646 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.982 -2.665 -6.904 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.942 -0.999 -8.525 1.00 0.00 H new ATOM 747 N GLY A 51 15.452 1.059 -9.284 1.00 0.00 N ATOM 748 CA GLY A 51 15.712 0.850 -10.697 1.00 0.00 C ATOM 749 C GLY A 51 16.682 -0.288 -10.945 1.00 0.00 C ATOM 750 O GLY A 51 16.615 -0.957 -11.977 1.00 0.00 O ATOM 0 H GLY A 51 15.322 2.033 -9.012 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.773 0.641 -11.209 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.114 1.767 -11.129 1.00 0.00 H new ATOM 754 N LYS A 52 17.588 -0.509 -9.999 1.00 0.00 N ATOM 755 CA LYS A 52 18.577 -1.573 -10.119 1.00 0.00 C ATOM 756 C LYS A 52 17.904 -2.913 -10.400 1.00 0.00 C ATOM 757 O LYS A 52 18.285 -3.629 -11.327 1.00 0.00 O ATOM 758 CB LYS A 52 19.412 -1.668 -8.840 1.00 0.00 C ATOM 759 CG LYS A 52 20.226 -0.420 -8.550 1.00 0.00 C ATOM 760 CD LYS A 52 21.439 -0.732 -7.689 1.00 0.00 C ATOM 761 CE LYS A 52 21.842 0.464 -6.840 1.00 0.00 C ATOM 762 NZ LYS A 52 23.268 0.389 -6.418 1.00 0.00 N ATOM 0 H LYS A 52 17.658 0.036 -9.139 1.00 0.00 H new ATOM 0 HA LYS A 52 19.232 -1.333 -10.956 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.749 -1.863 -7.997 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.086 -2.521 -8.919 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.551 0.030 -9.488 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.599 0.315 -8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.219 -1.581 -7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.273 -1.025 -8.326 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.678 1.382 -7.405 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.204 0.514 -5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.504 1.222 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.419 -0.474 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.878 0.367 -7.260 1.00 0.00 H new ATOM 776 N THR A 53 16.899 -3.245 -9.595 1.00 0.00 N ATOM 777 CA THR A 53 16.173 -4.498 -9.758 1.00 0.00 C ATOM 778 C THR A 53 14.771 -4.254 -10.304 1.00 0.00 C ATOM 779 O THR A 53 14.032 -5.197 -10.590 1.00 0.00 O ATOM 780 CB THR A 53 16.065 -5.262 -8.424 1.00 0.00 C ATOM 781 OG1 THR A 53 15.276 -4.514 -7.493 1.00 0.00 O ATOM 782 CG2 THR A 53 17.444 -5.520 -7.835 1.00 0.00 C ATOM 0 H THR A 53 16.570 -2.664 -8.824 1.00 0.00 H new ATOM 0 HA THR A 53 16.738 -5.100 -10.470 1.00 0.00 H new ATOM 0 HB THR A 53 15.585 -6.221 -8.618 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.211 -5.007 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.342 -6.060 -6.894 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.032 -6.115 -8.533 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.946 -4.570 -7.655 1.00 0.00 H new ATOM 790 N CYS A 54 14.411 -2.983 -10.449 1.00 0.00 N ATOM 791 CA CYS A 54 13.097 -2.614 -10.962 1.00 0.00 C ATOM 792 C CYS A 54 12.772 -3.391 -12.235 1.00 0.00 C ATOM 793 O CYS A 54 13.651 -4.001 -12.843 1.00 0.00 O ATOM 794 CB CYS A 54 13.039 -1.111 -11.240 1.00 0.00 C ATOM 795 SG CYS A 54 11.370 -0.490 -11.626 1.00 0.00 S ATOM 0 H CYS A 54 15.011 -2.191 -10.218 1.00 0.00 H new ATOM 0 HA CYS A 54 12.355 -2.866 -10.204 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.422 -0.577 -10.371 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.703 -0.881 -12.073 1.00 0.00 H new ATOM 0 HG CYS A 54 11.419 0.795 -11.817 1.00 0.00 H new