USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=18 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+ -179:sc= 0.445 (180deg=0.443) USER MOD Set 2.1: A 18 CYS SG : rot -168:sc= -1.35 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -1.17 USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.728 USER MOD Set 2.4: A 39 CYS SG : rot 18:sc= 0.0084 USER MOD Set 2.5: A 42 CYS SG : rot -47:sc= 1.37 USER MOD Set 3.1: A 29 CYS SG : rot 167:sc= -2.18 USER MOD Set 3.2: A 32 CYS SG : rot -40:sc= 0.0966 USER MOD Set 3.3: A 37 TYR OH : rot 30:sc= 1.31 USER MOD Set 3.4: A 43 GLN : amide:sc= -0.484 X(o=-3.3,f=-3.2) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -2.63! C(o=-3.3!,f=-14!) USER MOD Set 3.6: A 50 HIS : no HE2:sc= -0.709 K(o=-3.3,f=-5.7) USER MOD Set 3.7: A 54 CYS SG : rot -176:sc= 1.31 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+ -161:sc= -0.0331 (180deg=-0.276) USER MOD Single : A 30 SER OG : rot -44:sc= 0.0752 USER MOD Single : A 33 GLN : amide:sc= -12.3! C(o=-12!,f=-7.4!) USER MOD Single : A 34 ASN : amide:sc= 0.509 K(o=0.51,f=-0.56) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 149:sc= -0.0796 (180deg=-0.698) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.211 -4.618 6.134 1.00 0.00 N ATOM 166 CA ARG A 15 0.129 -3.522 5.235 1.00 0.00 C ATOM 167 C ARG A 15 1.617 -3.536 4.898 1.00 0.00 C ATOM 168 O ARG A 15 2.461 -3.893 5.720 1.00 0.00 O ATOM 169 CB ARG A 15 -0.250 -2.181 5.866 1.00 0.00 C ATOM 170 CG ARG A 15 -0.443 -2.249 7.372 1.00 0.00 C ATOM 171 CD ARG A 15 0.822 -2.714 8.076 1.00 0.00 C ATOM 172 NE ARG A 15 1.779 -1.625 8.255 1.00 0.00 N ATOM 173 CZ ARG A 15 2.751 -1.642 9.161 1.00 0.00 C ATOM 174 NH1 ARG A 15 2.893 -2.687 9.966 1.00 0.00 N ATOM 175 NH2 ARG A 15 3.583 -0.614 9.264 1.00 0.00 N ATOM 0 HA ARG A 15 -0.435 -3.654 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.527 -1.451 5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.170 -1.820 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.730 -1.267 7.748 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.261 -2.930 7.605 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.563 -3.133 9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.286 -3.513 7.498 1.00 0.00 H new ATOM 0 HE ARG A 15 1.697 -0.807 7.652 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.255 -3.480 9.890 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.640 -2.698 10.661 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.477 0.191 8.647 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.328 -0.629 9.960 1.00 0.00 H new ATOM 189 N PRO A 16 1.948 -3.139 3.661 1.00 0.00 N ATOM 190 CA PRO A 16 3.335 -3.097 3.187 1.00 0.00 C ATOM 191 C PRO A 16 4.145 -1.996 3.863 1.00 0.00 C ATOM 192 O PRO A 16 3.743 -1.462 4.897 1.00 0.00 O ATOM 193 CB PRO A 16 3.189 -2.812 1.690 1.00 0.00 C ATOM 194 CG PRO A 16 1.879 -2.115 1.562 1.00 0.00 C ATOM 195 CD PRO A 16 0.994 -2.699 2.629 1.00 0.00 C ATOM 0 HA PRO A 16 3.870 -4.020 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.006 -2.190 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.205 -3.734 1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.994 -1.039 1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.450 -2.269 0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.293 -1.960 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.402 -3.531 2.249 1.00 0.00 H new ATOM 203 N ARG A 17 5.288 -1.661 3.272 1.00 0.00 N ATOM 204 CA ARG A 17 6.155 -0.624 3.818 1.00 0.00 C ATOM 205 C ARG A 17 6.957 0.052 2.711 1.00 0.00 C ATOM 206 O ARG A 17 7.460 -0.609 1.801 1.00 0.00 O ATOM 207 CB ARG A 17 7.104 -1.220 4.860 1.00 0.00 C ATOM 208 CG ARG A 17 7.517 -0.234 5.941 1.00 0.00 C ATOM 209 CD ARG A 17 6.318 0.254 6.738 1.00 0.00 C ATOM 210 NE ARG A 17 6.686 0.646 8.096 1.00 0.00 N ATOM 211 CZ ARG A 17 5.952 1.454 8.852 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.816 1.953 8.386 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.354 1.765 10.078 1.00 0.00 N ATOM 0 H ARG A 17 5.635 -2.093 2.415 1.00 0.00 H new ATOM 0 HA ARG A 17 5.526 0.126 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.623 -2.079 5.328 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.997 -1.590 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.233 -0.708 6.613 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.023 0.617 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.864 1.102 6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.565 -0.533 6.779 1.00 0.00 H new ATOM 0 HE ARG A 17 7.555 0.279 8.485 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.503 1.717 7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.254 2.573 8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.228 1.383 10.440 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.789 2.386 10.658 1.00 0.00 H new ATOM 227 N CYS A 18 7.074 1.373 2.794 1.00 0.00 N ATOM 228 CA CYS A 18 7.814 2.140 1.799 1.00 0.00 C ATOM 229 C CYS A 18 9.250 1.638 1.684 1.00 0.00 C ATOM 230 O CYS A 18 9.748 0.940 2.567 1.00 0.00 O ATOM 231 CB CYS A 18 7.809 3.626 2.163 1.00 0.00 C ATOM 232 SG CYS A 18 8.177 4.735 0.765 1.00 0.00 S ATOM 0 H CYS A 18 6.665 1.935 3.541 1.00 0.00 H new ATOM 0 HA CYS A 18 7.323 2.007 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.832 3.886 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.541 3.798 2.952 1.00 0.00 H new ATOM 0 HG CYS A 18 8.403 5.935 1.211 1.00 0.00 H new ATOM 237 N ALA A 19 9.911 1.999 0.589 1.00 0.00 N ATOM 238 CA ALA A 19 11.291 1.588 0.359 1.00 0.00 C ATOM 239 C ALA A 19 12.247 2.766 0.509 1.00 0.00 C ATOM 240 O ALA A 19 13.446 2.641 0.257 1.00 0.00 O ATOM 241 CB ALA A 19 11.432 0.964 -1.022 1.00 0.00 C ATOM 0 H ALA A 19 9.513 2.575 -0.153 1.00 0.00 H new ATOM 0 HA ALA A 19 11.553 0.844 1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.467 0.662 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.784 0.091 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.146 1.692 -1.781 1.00 0.00 H new ATOM 247 N TYR A 20 11.710 3.909 0.921 1.00 0.00 N ATOM 248 CA TYR A 20 12.515 5.111 1.102 1.00 0.00 C ATOM 249 C TYR A 20 12.397 5.637 2.529 1.00 0.00 C ATOM 250 O TYR A 20 13.379 6.082 3.123 1.00 0.00 O ATOM 251 CB TYR A 20 12.084 6.193 0.110 1.00 0.00 C ATOM 252 CG TYR A 20 12.640 7.563 0.430 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.079 8.346 1.431 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.727 8.073 -0.269 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.583 9.598 1.725 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.238 9.324 0.019 1.00 0.00 C ATOM 257 CZ TYR A 20 13.663 10.082 1.017 1.00 0.00 C ATOM 258 OH TYR A 20 14.168 11.328 1.308 1.00 0.00 O ATOM 0 H TYR A 20 10.720 4.028 1.136 1.00 0.00 H new ATOM 0 HA TYR A 20 13.557 4.851 0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.404 5.905 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.995 6.246 0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.234 7.969 1.989 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.180 7.482 -1.051 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.134 10.195 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.083 9.706 -0.534 1.00 0.00 H new ATOM 0 HH TYR A 20 14.928 11.518 0.720 1.00 0.00 H new ATOM 268 N CYS A 21 11.187 5.580 3.075 1.00 0.00 N ATOM 269 CA CYS A 21 10.937 6.050 4.432 1.00 0.00 C ATOM 270 C CYS A 21 10.469 4.905 5.326 1.00 0.00 C ATOM 271 O CYS A 21 10.386 5.049 6.545 1.00 0.00 O ATOM 272 CB CYS A 21 9.890 7.165 4.424 1.00 0.00 C ATOM 273 SG CYS A 21 8.210 6.606 3.994 1.00 0.00 S ATOM 0 H CYS A 21 10.364 5.213 2.598 1.00 0.00 H new ATOM 0 HA CYS A 21 11.872 6.442 4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.865 7.632 5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.198 7.933 3.715 1.00 0.00 H new ATOM 0 HG CYS A 21 7.342 7.478 4.413 1.00 0.00 H new ATOM 278 N SER A 22 10.164 3.767 4.710 1.00 0.00 N ATOM 279 CA SER A 22 9.700 2.598 5.448 1.00 0.00 C ATOM 280 C SER A 22 8.391 2.897 6.172 1.00 0.00 C ATOM 281 O SER A 22 8.194 2.487 7.315 1.00 0.00 O ATOM 282 CB SER A 22 10.762 2.151 6.455 1.00 0.00 C ATOM 283 OG SER A 22 11.997 1.890 5.811 1.00 0.00 O ATOM 0 H SER A 22 10.230 3.630 3.701 1.00 0.00 H new ATOM 0 HA SER A 22 9.524 1.794 4.734 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.899 2.924 7.211 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.422 1.254 6.973 1.00 0.00 H new ATOM 0 HG SER A 22 12.659 1.608 6.476 1.00 0.00 H new ATOM 289 N ALA A 23 7.499 3.613 5.496 1.00 0.00 N ATOM 290 CA ALA A 23 6.207 3.966 6.072 1.00 0.00 C ATOM 291 C ALA A 23 5.082 3.163 5.429 1.00 0.00 C ATOM 292 O ALA A 23 5.249 2.598 4.349 1.00 0.00 O ATOM 293 CB ALA A 23 5.949 5.457 5.918 1.00 0.00 C ATOM 0 H ALA A 23 7.647 3.960 4.548 1.00 0.00 H new ATOM 0 HA ALA A 23 6.232 3.721 7.134 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.981 5.706 6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.731 6.017 6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.950 5.719 4.860 1.00 0.00 H new ATOM 299 N GLU A 24 3.935 3.116 6.101 1.00 0.00 N ATOM 300 CA GLU A 24 2.783 2.380 5.594 1.00 0.00 C ATOM 301 C GLU A 24 2.526 2.715 4.128 1.00 0.00 C ATOM 302 O GLU A 24 2.097 3.820 3.798 1.00 0.00 O ATOM 303 CB GLU A 24 1.540 2.699 6.427 1.00 0.00 C ATOM 304 CG GLU A 24 1.323 1.744 7.588 1.00 0.00 C ATOM 305 CD GLU A 24 0.375 2.300 8.633 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.774 2.634 8.274 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.782 2.401 9.809 1.00 0.00 O ATOM 0 H GLU A 24 3.780 3.579 6.997 1.00 0.00 H new ATOM 0 HA GLU A 24 3.001 1.315 5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.623 3.715 6.814 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.663 2.675 5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.927 0.802 7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.283 1.522 8.055 1.00 0.00 H new ATOM 314 N ALA A 25 2.792 1.752 3.252 1.00 0.00 N ATOM 315 CA ALA A 25 2.589 1.942 1.821 1.00 0.00 C ATOM 316 C ALA A 25 1.206 1.462 1.394 1.00 0.00 C ATOM 317 O ALA A 25 0.585 0.646 2.075 1.00 0.00 O ATOM 318 CB ALA A 25 3.669 1.216 1.033 1.00 0.00 C ATOM 0 H ALA A 25 3.149 0.832 3.508 1.00 0.00 H new ATOM 0 HA ALA A 25 2.656 3.009 1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.504 1.367 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.647 1.610 1.309 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.630 0.150 1.259 1.00 0.00 H new ATOM 324 N SER A 26 0.729 1.973 0.264 1.00 0.00 N ATOM 325 CA SER A 26 -0.582 1.599 -0.251 1.00 0.00 C ATOM 326 C SER A 26 -0.503 1.244 -1.733 1.00 0.00 C ATOM 327 O SER A 26 -1.182 0.330 -2.202 1.00 0.00 O ATOM 328 CB SER A 26 -1.580 2.740 -0.041 1.00 0.00 C ATOM 329 OG SER A 26 -2.243 2.615 1.206 1.00 0.00 O ATOM 0 H SER A 26 1.232 2.648 -0.313 1.00 0.00 H new ATOM 0 HA SER A 26 -0.923 0.721 0.297 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.058 3.696 -0.085 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.313 2.739 -0.848 1.00 0.00 H new ATOM 0 HG SER A 26 -2.874 3.357 1.317 1.00 0.00 H new ATOM 335 N LYS A 27 0.330 1.975 -2.466 1.00 0.00 N ATOM 336 CA LYS A 27 0.501 1.738 -3.894 1.00 0.00 C ATOM 337 C LYS A 27 1.873 1.140 -4.187 1.00 0.00 C ATOM 338 O LYS A 27 2.882 1.579 -3.634 1.00 0.00 O ATOM 339 CB LYS A 27 0.326 3.044 -4.673 1.00 0.00 C ATOM 340 CG LYS A 27 -1.091 3.589 -4.636 1.00 0.00 C ATOM 341 CD LYS A 27 -1.672 3.540 -3.233 1.00 0.00 C ATOM 342 CE LYS A 27 -2.848 4.492 -3.083 1.00 0.00 C ATOM 343 NZ LYS A 27 -2.416 5.917 -3.116 1.00 0.00 N ATOM 0 H LYS A 27 0.897 2.737 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.261 1.026 -4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.005 3.793 -4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.616 2.880 -5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.095 4.618 -4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.721 3.011 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.994 2.524 -3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.899 3.798 -2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.566 4.311 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.361 4.290 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.159 6.515 -2.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.537 6.026 -2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.250 6.207 -4.101 1.00 0.00 H new ATOM 357 N ARG A 28 1.903 0.137 -5.058 1.00 0.00 N ATOM 358 CA ARG A 28 3.152 -0.521 -5.424 1.00 0.00 C ATOM 359 C ARG A 28 3.726 0.076 -6.706 1.00 0.00 C ATOM 360 O ARG A 28 3.053 0.832 -7.407 1.00 0.00 O ATOM 361 CB ARG A 28 2.928 -2.023 -5.603 1.00 0.00 C ATOM 362 CG ARG A 28 2.954 -2.803 -4.299 1.00 0.00 C ATOM 363 CD ARG A 28 3.421 -4.234 -4.514 1.00 0.00 C ATOM 364 NE ARG A 28 2.575 -4.948 -5.467 1.00 0.00 N ATOM 365 CZ ARG A 28 2.481 -6.272 -5.518 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.176 -7.022 -4.675 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.689 -6.848 -6.414 1.00 0.00 N ATOM 0 H ARG A 28 1.077 -0.238 -5.524 1.00 0.00 H new ATOM 0 HA ARG A 28 3.868 -0.361 -4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.967 -2.183 -6.093 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.695 -2.419 -6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.616 -2.306 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.958 -2.807 -3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.450 -4.229 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.420 -4.763 -3.561 1.00 0.00 H new ATOM 0 HE ARG A 28 2.026 -4.400 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.785 -6.583 -3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.102 -8.038 -4.716 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.152 -6.274 -7.064 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.617 -7.865 -6.453 1.00 0.00 H new ATOM 381 N CYS A 29 4.974 -0.269 -7.006 1.00 0.00 N ATOM 382 CA CYS A 29 5.640 0.232 -8.202 1.00 0.00 C ATOM 383 C CYS A 29 4.838 -0.111 -9.454 1.00 0.00 C ATOM 384 O CYS A 29 4.628 -1.282 -9.768 1.00 0.00 O ATOM 385 CB CYS A 29 7.049 -0.353 -8.309 1.00 0.00 C ATOM 386 SG CYS A 29 8.116 0.496 -9.517 1.00 0.00 S ATOM 0 H CYS A 29 5.545 -0.894 -6.437 1.00 0.00 H new ATOM 0 HA CYS A 29 5.710 1.317 -8.122 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.524 -0.312 -7.329 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.974 -1.405 -8.583 1.00 0.00 H new ATOM 0 HG CYS A 29 9.350 0.125 -9.343 1.00 0.00 H new ATOM 391 N SER A 30 4.393 0.920 -10.166 1.00 0.00 N ATOM 392 CA SER A 30 3.612 0.729 -11.382 1.00 0.00 C ATOM 393 C SER A 30 4.495 0.231 -12.523 1.00 0.00 C ATOM 394 O SER A 30 4.034 0.063 -13.651 1.00 0.00 O ATOM 395 CB SER A 30 2.929 2.037 -11.785 1.00 0.00 C ATOM 396 OG SER A 30 1.827 1.794 -12.643 1.00 0.00 O ATOM 0 H SER A 30 4.560 1.896 -9.921 1.00 0.00 H new ATOM 0 HA SER A 30 2.850 -0.024 -11.180 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.590 2.564 -10.893 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.647 2.687 -12.285 1.00 0.00 H new ATOM 0 HG SER A 30 2.081 1.137 -13.324 1.00 0.00 H new ATOM 402 N ARG A 31 5.768 -0.002 -12.218 1.00 0.00 N ATOM 403 CA ARG A 31 6.717 -0.480 -13.217 1.00 0.00 C ATOM 404 C ARG A 31 6.887 -1.993 -13.125 1.00 0.00 C ATOM 405 O ARG A 31 6.876 -2.693 -14.138 1.00 0.00 O ATOM 406 CB ARG A 31 8.070 0.209 -13.035 1.00 0.00 C ATOM 407 CG ARG A 31 8.022 1.713 -13.251 1.00 0.00 C ATOM 408 CD ARG A 31 9.056 2.431 -12.398 1.00 0.00 C ATOM 409 NE ARG A 31 8.831 3.874 -12.365 1.00 0.00 N ATOM 410 CZ ARG A 31 9.254 4.705 -13.311 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.920 4.239 -14.358 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.011 6.006 -13.210 1.00 0.00 N ATOM 0 H ARG A 31 6.165 0.132 -11.288 1.00 0.00 H new ATOM 0 HA ARG A 31 6.323 -0.236 -14.203 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.439 0.007 -12.029 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.787 -0.227 -13.731 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.198 1.936 -14.303 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.027 2.085 -13.008 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.026 2.036 -11.383 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.053 2.228 -12.789 1.00 0.00 H new ATOM 0 HE ARG A 31 8.321 4.265 -11.572 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.109 3.240 -14.439 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.244 4.879 -15.083 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.499 6.368 -12.406 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.336 6.643 -13.937 1.00 0.00 H new ATOM 426 N CYS A 32 7.046 -2.492 -11.903 1.00 0.00 N ATOM 427 CA CYS A 32 7.220 -3.922 -11.677 1.00 0.00 C ATOM 428 C CYS A 32 6.221 -4.435 -10.645 1.00 0.00 C ATOM 429 O CYS A 32 6.006 -5.641 -10.521 1.00 0.00 O ATOM 430 CB CYS A 32 8.648 -4.216 -11.212 1.00 0.00 C ATOM 431 SG CYS A 32 9.163 -3.262 -9.748 1.00 0.00 S ATOM 0 H CYS A 32 7.058 -1.927 -11.054 1.00 0.00 H new ATOM 0 HA CYS A 32 7.039 -4.438 -12.620 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.735 -5.279 -10.989 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.336 -4.005 -12.031 1.00 0.00 H new ATOM 0 HG CYS A 32 8.709 -2.047 -9.840 1.00 0.00 H new ATOM 436 N GLN A 33 5.614 -3.512 -9.907 1.00 0.00 N ATOM 437 CA GLN A 33 4.638 -3.871 -8.885 1.00 0.00 C ATOM 438 C GLN A 33 5.228 -4.871 -7.896 1.00 0.00 C ATOM 439 O GLN A 33 4.517 -5.717 -7.355 1.00 0.00 O ATOM 440 CB GLN A 33 3.382 -4.457 -9.533 1.00 0.00 C ATOM 441 CG GLN A 33 2.946 -3.721 -10.789 1.00 0.00 C ATOM 442 CD GLN A 33 3.661 -4.214 -12.032 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.330 -5.267 -12.577 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.650 -3.452 -12.487 1.00 0.00 N ATOM 0 H GLN A 33 5.781 -2.510 -9.997 1.00 0.00 H new ATOM 0 HA GLN A 33 4.369 -2.965 -8.341 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.565 -5.503 -9.780 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.567 -4.438 -8.809 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.871 -3.841 -10.921 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.135 -2.655 -10.665 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.891 -2.587 -12.004 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.168 -3.732 -13.320 1.00 0.00 H new ATOM 453 N ASN A 34 6.533 -4.767 -7.665 1.00 0.00 N ATOM 454 CA ASN A 34 7.219 -5.664 -6.742 1.00 0.00 C ATOM 455 C ASN A 34 7.743 -4.899 -5.530 1.00 0.00 C ATOM 456 O ASN A 34 8.377 -5.476 -4.647 1.00 0.00 O ATOM 457 CB ASN A 34 8.375 -6.372 -7.451 1.00 0.00 C ATOM 458 CG ASN A 34 7.925 -7.621 -8.184 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.007 -8.729 -7.654 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.448 -7.446 -9.411 1.00 0.00 N ATOM 0 H ASN A 34 7.136 -4.071 -8.104 1.00 0.00 H new ATOM 0 HA ASN A 34 6.502 -6.409 -6.397 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.838 -5.685 -8.159 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.138 -6.638 -6.719 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.131 -8.249 -9.954 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.399 -6.509 -9.810 1.00 0.00 H new ATOM 467 N GLU A 35 7.471 -3.598 -5.495 1.00 0.00 N ATOM 468 CA GLU A 35 7.915 -2.755 -4.391 1.00 0.00 C ATOM 469 C GLU A 35 6.757 -1.935 -3.833 1.00 0.00 C ATOM 470 O GLU A 35 5.682 -1.871 -4.431 1.00 0.00 O ATOM 471 CB GLU A 35 9.039 -1.824 -4.851 1.00 0.00 C ATOM 472 CG GLU A 35 9.914 -1.319 -3.716 1.00 0.00 C ATOM 473 CD GLU A 35 10.173 -2.379 -2.663 1.00 0.00 C ATOM 474 OE1 GLU A 35 9.282 -2.603 -1.817 1.00 0.00 O ATOM 475 OE2 GLU A 35 11.266 -2.982 -2.685 1.00 0.00 O ATOM 0 H GLU A 35 6.946 -3.106 -6.218 1.00 0.00 H new ATOM 0 HA GLU A 35 8.291 -3.404 -3.601 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.663 -2.351 -5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.603 -0.970 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.865 -0.975 -4.121 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.436 -0.458 -3.249 1.00 0.00 H new ATOM 482 N TRP A 36 6.983 -1.309 -2.683 1.00 0.00 N ATOM 483 CA TRP A 36 5.957 -0.492 -2.043 1.00 0.00 C ATOM 484 C TRP A 36 6.470 0.920 -1.782 1.00 0.00 C ATOM 485 O TRP A 36 7.667 1.128 -1.578 1.00 0.00 O ATOM 486 CB TRP A 36 5.510 -1.136 -0.730 1.00 0.00 C ATOM 487 CG TRP A 36 4.725 -2.398 -0.925 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.194 -3.677 -0.836 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.332 -2.500 -1.243 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.178 -4.569 -1.080 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.025 -3.872 -1.331 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.315 -1.567 -1.460 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.744 -4.330 -1.628 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.044 -2.023 -1.755 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.768 -3.395 -1.836 1.00 0.00 C ATOM 0 H TRP A 36 7.866 -1.351 -2.175 1.00 0.00 H new ATOM 0 HA TRP A 36 5.104 -0.429 -2.718 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.389 -1.353 -0.122 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.904 -0.422 -0.171 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.214 -3.948 -0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.267 -5.585 -1.075 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.518 -0.508 -1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.529 -5.386 -1.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.250 -1.311 -1.926 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.236 -3.720 -2.067 1.00 0.00 H new ATOM 506 N TYR A 37 5.559 1.886 -1.791 1.00 0.00 N ATOM 507 CA TYR A 37 5.921 3.280 -1.557 1.00 0.00 C ATOM 508 C TYR A 37 4.725 4.073 -1.039 1.00 0.00 C ATOM 509 O TYR A 37 3.683 4.146 -1.692 1.00 0.00 O ATOM 510 CB TYR A 37 6.449 3.914 -2.845 1.00 0.00 C ATOM 511 CG TYR A 37 7.755 3.319 -3.321 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.970 3.765 -2.815 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.775 2.312 -4.278 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.166 3.225 -3.247 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.966 1.765 -4.715 1.00 0.00 C ATOM 516 CZ TYR A 37 10.158 2.225 -4.197 1.00 0.00 C ATOM 517 OH TYR A 37 11.347 1.684 -4.631 1.00 0.00 O ATOM 0 H TYR A 37 4.565 1.730 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 37 6.705 3.304 -0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.701 3.801 -3.629 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.584 4.984 -2.685 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.979 4.548 -2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.843 1.951 -4.687 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.101 3.584 -2.843 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.963 0.981 -5.458 1.00 0.00 H new ATOM 0 HH TYR A 37 12.009 1.727 -3.909 1.00 0.00 H new ATOM 527 N CYS A 38 4.883 4.668 0.138 1.00 0.00 N ATOM 528 CA CYS A 38 3.819 5.457 0.746 1.00 0.00 C ATOM 529 C CYS A 38 3.407 6.609 -0.166 1.00 0.00 C ATOM 530 O CYS A 38 2.230 6.961 -0.246 1.00 0.00 O ATOM 531 CB CYS A 38 4.270 6.002 2.103 1.00 0.00 C ATOM 532 SG CYS A 38 5.434 7.399 1.992 1.00 0.00 S ATOM 0 H CYS A 38 5.739 4.619 0.690 1.00 0.00 H new ATOM 0 HA CYS A 38 2.957 4.806 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.392 6.318 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.738 5.197 2.669 1.00 0.00 H new ATOM 0 HG CYS A 38 6.481 7.151 2.722 1.00 0.00 H new ATOM 537 N CYS A 39 4.385 7.192 -0.851 1.00 0.00 N ATOM 538 CA CYS A 39 4.125 8.305 -1.757 1.00 0.00 C ATOM 539 C CYS A 39 4.933 8.159 -3.043 1.00 0.00 C ATOM 540 O CYS A 39 5.909 7.411 -3.093 1.00 0.00 O ATOM 541 CB CYS A 39 4.461 9.633 -1.077 1.00 0.00 C ATOM 542 SG CYS A 39 3.206 10.201 0.094 1.00 0.00 S ATOM 0 H CYS A 39 5.364 6.913 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 39 3.065 8.294 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.411 9.530 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.600 10.396 -1.843 1.00 0.00 H new ATOM 0 HG CYS A 39 2.430 9.208 0.414 1.00 0.00 H new ATOM 548 N ARG A 40 4.518 8.877 -4.081 1.00 0.00 N ATOM 549 CA ARG A 40 5.201 8.826 -5.368 1.00 0.00 C ATOM 550 C ARG A 40 6.646 9.297 -5.236 1.00 0.00 C ATOM 551 O ARG A 40 7.563 8.672 -5.767 1.00 0.00 O ATOM 552 CB ARG A 40 4.464 9.687 -6.395 1.00 0.00 C ATOM 553 CG ARG A 40 5.186 9.795 -7.729 1.00 0.00 C ATOM 554 CD ARG A 40 4.759 8.691 -8.684 1.00 0.00 C ATOM 555 NE ARG A 40 5.269 8.909 -10.035 1.00 0.00 N ATOM 556 CZ ARG A 40 4.927 8.162 -11.079 1.00 0.00 C ATOM 557 NH1 ARG A 40 4.081 7.153 -10.927 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.433 8.423 -12.277 1.00 0.00 N ATOM 0 H ARG A 40 3.712 9.501 -4.056 1.00 0.00 H new ATOM 0 HA ARG A 40 5.205 7.790 -5.708 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.471 9.269 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.324 10.687 -5.985 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.979 10.766 -8.178 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.263 9.741 -7.567 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.117 7.731 -8.312 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.671 8.636 -8.712 1.00 0.00 H new ATOM 0 HE ARG A 40 5.924 9.677 -10.185 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.691 6.949 -10.007 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.820 6.581 -11.730 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.085 9.198 -12.397 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.170 7.849 -13.078 1.00 0.00 H new ATOM 572 N GLU A 41 6.839 10.403 -4.524 1.00 0.00 N ATOM 573 CA GLU A 41 8.173 10.959 -4.324 1.00 0.00 C ATOM 574 C GLU A 41 9.157 9.872 -3.899 1.00 0.00 C ATOM 575 O GLU A 41 10.208 9.695 -4.516 1.00 0.00 O ATOM 576 CB GLU A 41 8.135 12.068 -3.270 1.00 0.00 C ATOM 577 CG GLU A 41 9.175 13.153 -3.491 1.00 0.00 C ATOM 578 CD GLU A 41 9.203 14.171 -2.368 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.150 14.383 -1.732 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.280 14.756 -2.125 1.00 0.00 O ATOM 0 H GLU A 41 6.090 10.931 -4.077 1.00 0.00 H new ATOM 0 HA GLU A 41 8.509 11.380 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.144 12.522 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.286 11.627 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.159 12.694 -3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.969 13.662 -4.433 1.00 0.00 H new ATOM 587 N CYS A 42 8.808 9.147 -2.842 1.00 0.00 N ATOM 588 CA CYS A 42 9.659 8.078 -2.333 1.00 0.00 C ATOM 589 C CYS A 42 10.027 7.100 -3.444 1.00 0.00 C ATOM 590 O CYS A 42 11.196 6.761 -3.623 1.00 0.00 O ATOM 591 CB CYS A 42 8.954 7.335 -1.196 1.00 0.00 C ATOM 592 SG CYS A 42 9.021 8.194 0.408 1.00 0.00 S ATOM 0 H CYS A 42 7.941 9.280 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 42 10.576 8.527 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.910 7.180 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.405 6.349 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 42 10.238 8.590 0.637 1.00 0.00 H new ATOM 597 N GLN A 43 9.020 6.651 -4.187 1.00 0.00 N ATOM 598 CA GLN A 43 9.239 5.711 -5.281 1.00 0.00 C ATOM 599 C GLN A 43 10.175 6.304 -6.329 1.00 0.00 C ATOM 600 O GLN A 43 10.684 5.592 -7.194 1.00 0.00 O ATOM 601 CB GLN A 43 7.906 5.330 -5.927 1.00 0.00 C ATOM 602 CG GLN A 43 8.040 4.298 -7.036 1.00 0.00 C ATOM 603 CD GLN A 43 6.741 4.073 -7.784 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.676 4.510 -7.347 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.822 3.387 -8.918 1.00 0.00 N ATOM 0 H GLN A 43 8.046 6.922 -4.052 1.00 0.00 H new ATOM 0 HA GLN A 43 9.705 4.815 -4.870 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.238 4.941 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.438 6.227 -6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.808 4.623 -7.738 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.377 3.353 -6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.726 3.043 -9.243 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.980 3.204 -9.464 1.00 0.00 H new ATOM 614 N VAL A 44 10.397 7.612 -6.245 1.00 0.00 N ATOM 615 CA VAL A 44 11.273 8.300 -7.186 1.00 0.00 C ATOM 616 C VAL A 44 12.655 8.527 -6.585 1.00 0.00 C ATOM 617 O VAL A 44 13.667 8.462 -7.283 1.00 0.00 O ATOM 618 CB VAL A 44 10.682 9.656 -7.613 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.518 10.278 -8.721 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.235 9.491 -8.055 1.00 0.00 C ATOM 0 H VAL A 44 9.983 8.216 -5.535 1.00 0.00 H new ATOM 0 HA VAL A 44 11.362 7.658 -8.063 1.00 0.00 H new ATOM 0 HB VAL A 44 10.702 10.328 -6.755 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.085 11.236 -9.010 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.537 10.433 -8.365 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.533 9.612 -9.584 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.833 10.459 -8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.189 8.803 -8.899 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.646 9.092 -7.229 1.00 0.00 H new ATOM 630 N LYS A 45 12.692 8.795 -5.283 1.00 0.00 N ATOM 631 CA LYS A 45 13.950 9.030 -4.585 1.00 0.00 C ATOM 632 C LYS A 45 14.757 7.742 -4.470 1.00 0.00 C ATOM 633 O LYS A 45 15.953 7.718 -4.764 1.00 0.00 O ATOM 634 CB LYS A 45 13.684 9.605 -3.192 1.00 0.00 C ATOM 635 CG LYS A 45 12.935 10.927 -3.212 1.00 0.00 C ATOM 636 CD LYS A 45 12.757 11.487 -1.811 1.00 0.00 C ATOM 637 CE LYS A 45 11.938 12.769 -1.824 1.00 0.00 C ATOM 638 NZ LYS A 45 12.331 13.690 -0.721 1.00 0.00 N ATOM 0 H LYS A 45 11.864 8.855 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 45 14.529 9.750 -5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.111 8.881 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.635 9.744 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.479 11.645 -3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.959 10.786 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.265 10.746 -1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.734 11.682 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.068 13.273 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.880 12.525 -1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.738 14.544 -0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.199 13.213 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.330 13.957 -0.831 1.00 0.00 H new ATOM 652 N HIS A 46 14.097 6.671 -4.040 1.00 0.00 N ATOM 653 CA HIS A 46 14.754 5.378 -3.888 1.00 0.00 C ATOM 654 C HIS A 46 15.028 4.744 -5.248 1.00 0.00 C ATOM 655 O HIS A 46 15.749 3.751 -5.347 1.00 0.00 O ATOM 656 CB HIS A 46 13.893 4.441 -3.040 1.00 0.00 C ATOM 657 CG HIS A 46 14.447 3.054 -2.929 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.842 1.954 -3.499 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.559 2.592 -2.310 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.556 0.875 -3.234 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.604 1.235 -2.514 1.00 0.00 N ATOM 0 H HIS A 46 13.108 6.673 -3.791 1.00 0.00 H new ATOM 0 HA HIS A 46 15.707 5.540 -3.384 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.788 4.863 -2.040 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.893 4.390 -3.471 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.277 3.181 -1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.323 -0.131 -3.552 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.329 0.607 -2.166 1.00 0.00 H new ATOM 669 N TRP A 47 14.447 5.323 -6.293 1.00 0.00 N ATOM 670 CA TRP A 47 14.628 4.814 -7.648 1.00 0.00 C ATOM 671 C TRP A 47 16.066 4.358 -7.870 1.00 0.00 C ATOM 672 O TRP A 47 16.320 3.182 -8.127 1.00 0.00 O ATOM 673 CB TRP A 47 14.257 5.888 -8.672 1.00 0.00 C ATOM 674 CG TRP A 47 14.353 5.414 -10.091 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.209 5.873 -11.051 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.565 4.390 -10.708 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.999 5.196 -12.229 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.997 4.281 -12.044 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.538 3.555 -10.262 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.435 3.370 -12.935 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.982 2.652 -11.148 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.431 2.565 -12.472 1.00 0.00 C ATOM 0 H TRP A 47 13.847 6.145 -6.228 1.00 0.00 H new ATOM 0 HA TRP A 47 13.970 3.955 -7.778 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.240 6.229 -8.478 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.912 6.749 -8.539 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.942 6.652 -10.906 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.507 5.350 -13.100 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.185 3.614 -9.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.780 3.302 -13.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.187 2.002 -10.814 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.976 1.849 -13.140 1.00 0.00 H new ATOM 693 N GLU A 48 17.003 5.296 -7.769 1.00 0.00 N ATOM 694 CA GLU A 48 18.415 4.988 -7.960 1.00 0.00 C ATOM 695 C GLU A 48 18.750 3.605 -7.408 1.00 0.00 C ATOM 696 O GLU A 48 19.546 2.868 -7.989 1.00 0.00 O ATOM 697 CB GLU A 48 19.287 6.046 -7.281 1.00 0.00 C ATOM 698 CG GLU A 48 20.777 5.832 -7.489 1.00 0.00 C ATOM 699 CD GLU A 48 21.621 6.861 -6.763 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.091 7.945 -6.442 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.813 6.581 -6.515 1.00 0.00 O ATOM 0 H GLU A 48 16.809 6.275 -7.556 1.00 0.00 H new ATOM 0 HA GLU A 48 18.620 4.992 -9.031 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.013 7.030 -7.662 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.075 6.048 -6.212 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.049 4.835 -7.143 1.00 0.00 H new ATOM 0 HG3 GLU A 48 21.001 5.871 -8.555 1.00 0.00 H new ATOM 708 N LYS A 49 18.137 3.261 -6.280 1.00 0.00 N ATOM 709 CA LYS A 49 18.368 1.968 -5.647 1.00 0.00 C ATOM 710 C LYS A 49 17.377 0.927 -6.159 1.00 0.00 C ATOM 711 O LYS A 49 17.697 -0.259 -6.246 1.00 0.00 O ATOM 712 CB LYS A 49 18.252 2.093 -4.127 1.00 0.00 C ATOM 713 CG LYS A 49 19.297 3.008 -3.511 1.00 0.00 C ATOM 714 CD LYS A 49 18.766 4.421 -3.334 1.00 0.00 C ATOM 715 CE LYS A 49 19.733 5.284 -2.537 1.00 0.00 C ATOM 716 NZ LYS A 49 20.752 5.927 -3.411 1.00 0.00 N ATOM 0 H LYS A 49 17.476 3.860 -5.785 1.00 0.00 H new ATOM 0 HA LYS A 49 19.376 1.642 -5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.260 2.468 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.341 1.102 -3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 49 19.606 2.610 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 49 20.183 3.028 -4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.595 4.872 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.802 4.388 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 49 19.177 6.053 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.233 4.671 -1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.392 6.506 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 21.300 5.193 -3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 20.277 6.532 -4.111 1.00 0.00 H new ATOM 730 N HIS A 50 16.174 1.379 -6.498 1.00 0.00 N ATOM 731 CA HIS A 50 15.137 0.486 -7.003 1.00 0.00 C ATOM 732 C HIS A 50 15.420 0.088 -8.449 1.00 0.00 C ATOM 733 O HIS A 50 15.581 -1.092 -8.758 1.00 0.00 O ATOM 734 CB HIS A 50 13.766 1.156 -6.906 1.00 0.00 C ATOM 735 CG HIS A 50 12.629 0.247 -7.259 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.486 -1.020 -6.732 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.576 0.428 -8.090 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.396 -1.579 -7.226 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.825 -0.721 -8.052 1.00 0.00 N ATOM 0 H HIS A 50 15.893 2.357 -6.432 1.00 0.00 H new ATOM 0 HA HIS A 50 15.137 -0.415 -6.389 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.623 1.526 -5.891 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.747 2.022 -7.567 1.00 0.00 H new ATOM 0 HD1 HIS A 50 13.122 -1.457 -6.065 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.366 1.312 -8.674 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.033 -2.569 -6.994 1.00 0.00 H new ATOM 747 N GLY A 51 15.478 1.081 -9.331 1.00 0.00 N ATOM 748 CA GLY A 51 15.741 0.813 -10.733 1.00 0.00 C ATOM 749 C GLY A 51 16.655 -0.379 -10.934 1.00 0.00 C ATOM 750 O GLY A 51 16.512 -1.124 -11.904 1.00 0.00 O ATOM 0 H GLY A 51 15.348 2.066 -9.100 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.797 0.634 -11.249 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.192 1.694 -11.190 1.00 0.00 H new ATOM 754 N LYS A 52 17.599 -0.561 -10.016 1.00 0.00 N ATOM 755 CA LYS A 52 18.541 -1.670 -10.097 1.00 0.00 C ATOM 756 C LYS A 52 17.810 -2.989 -10.330 1.00 0.00 C ATOM 757 O LYS A 52 18.106 -3.715 -11.279 1.00 0.00 O ATOM 758 CB LYS A 52 19.371 -1.755 -8.814 1.00 0.00 C ATOM 759 CG LYS A 52 20.213 -0.519 -8.551 1.00 0.00 C ATOM 760 CD LYS A 52 21.449 -0.849 -7.731 1.00 0.00 C ATOM 761 CE LYS A 52 21.089 -1.187 -6.292 1.00 0.00 C ATOM 762 NZ LYS A 52 20.776 -2.633 -6.124 1.00 0.00 N ATOM 0 H LYS A 52 17.731 0.046 -9.207 1.00 0.00 H new ATOM 0 HA LYS A 52 19.206 -1.489 -10.942 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.702 -1.915 -7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.026 -2.625 -8.872 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.513 -0.074 -9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.614 0.225 -8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.973 -1.691 -8.183 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.134 -0.001 -7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.917 -0.916 -5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 52 20.230 -0.591 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 21.046 -2.938 -5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 19.757 -2.786 -6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 21.307 -3.187 -6.826 1.00 0.00 H new ATOM 776 N THR A 53 16.853 -3.292 -9.458 1.00 0.00 N ATOM 777 CA THR A 53 16.080 -4.523 -9.570 1.00 0.00 C ATOM 778 C THR A 53 14.650 -4.235 -10.011 1.00 0.00 C ATOM 779 O THR A 53 13.762 -5.076 -9.862 1.00 0.00 O ATOM 780 CB THR A 53 16.049 -5.290 -8.234 1.00 0.00 C ATOM 781 OG1 THR A 53 15.211 -4.605 -7.296 1.00 0.00 O ATOM 782 CG2 THR A 53 17.450 -5.433 -7.660 1.00 0.00 C ATOM 0 H THR A 53 16.595 -2.702 -8.667 1.00 0.00 H new ATOM 0 HA THR A 53 16.572 -5.139 -10.323 1.00 0.00 H new ATOM 0 HB THR A 53 15.647 -6.286 -8.421 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.195 -5.099 -6.450 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.403 -5.978 -6.717 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.078 -5.980 -8.364 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.875 -4.444 -7.487 1.00 0.00 H new ATOM 790 N CYS A 54 14.432 -3.043 -10.556 1.00 0.00 N ATOM 791 CA CYS A 54 13.109 -2.644 -11.020 1.00 0.00 C ATOM 792 C CYS A 54 12.730 -3.394 -12.294 1.00 0.00 C ATOM 793 O CYS A 54 13.577 -4.012 -12.938 1.00 0.00 O ATOM 794 CB CYS A 54 13.067 -1.136 -11.272 1.00 0.00 C ATOM 795 SG CYS A 54 11.398 -0.481 -11.592 1.00 0.00 S ATOM 0 H CYS A 54 15.155 -2.336 -10.687 1.00 0.00 H new ATOM 0 HA CYS A 54 12.388 -2.896 -10.242 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.488 -0.622 -10.407 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.706 -0.903 -12.123 1.00 0.00 H new ATOM 0 HG CYS A 54 11.475 0.787 -11.869 1.00 0.00 H new