USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 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 26 CYS SG : rot 155:sc= -0.0523 USER MOD Set 1.2: A 29 CYS SG : rot -31:sc= -3.53! USER MOD Set 1.3: A 42 HIS : no HE2:sc= -4.35! C(o=-7.9!,f=-7.4!) USER MOD Set 1.4: A 46 CYS SG : rot 72:sc= 0.0361 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -1.38! USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -0.887 USER MOD Set 2.3: A 34 CYS SG : rot -126:sc= 2.42 USER MOD Set 2.4: A 38 CYS SG : rot 139:sc= -0.842 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot -80:sc= 0.0769 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.179) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.367 6.579 7.248 1.00 0.00 N ATOM 144 CA VAL A 13 3.464 5.127 7.162 1.00 0.00 C ATOM 145 C VAL A 13 4.402 4.704 6.038 1.00 0.00 C ATOM 146 O VAL A 13 4.441 5.330 4.978 1.00 0.00 O ATOM 147 CB VAL A 13 2.083 4.485 6.932 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.458 5.007 5.647 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.200 2.968 6.900 1.00 0.00 C ATOM 0 HA VAL A 13 3.864 4.780 8.115 1.00 0.00 H new ATOM 0 HB VAL A 13 1.431 4.759 7.762 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.483 4.542 5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.338 6.088 5.714 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.105 4.765 4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.215 2.530 6.737 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.867 2.672 6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.601 2.614 7.850 1.00 0.00 H new ATOM 159 N VAL A 14 5.159 3.637 6.275 1.00 0.00 N ATOM 160 CA VAL A 14 6.097 3.129 5.282 1.00 0.00 C ATOM 161 C VAL A 14 5.579 1.845 4.642 1.00 0.00 C ATOM 162 O VAL A 14 4.717 1.165 5.200 1.00 0.00 O ATOM 163 CB VAL A 14 7.480 2.857 5.903 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.080 4.142 6.454 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.376 1.799 6.991 1.00 0.00 C ATOM 0 H VAL A 14 5.140 3.108 7.147 1.00 0.00 H new ATOM 0 HA VAL A 14 6.195 3.899 4.517 1.00 0.00 H new ATOM 0 HB VAL A 14 8.142 2.480 5.123 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.057 3.930 6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.191 4.867 5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.422 4.551 7.221 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.362 1.619 7.419 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.699 2.146 7.772 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.992 0.873 6.563 1.00 0.00 H new ATOM 175 N CYS A 15 6.110 1.519 3.469 1.00 0.00 N ATOM 176 CA CYS A 15 5.702 0.317 2.752 1.00 0.00 C ATOM 177 C CYS A 15 5.561 -0.865 3.707 1.00 0.00 C ATOM 178 O CYS A 15 6.506 -1.227 4.407 1.00 0.00 O ATOM 179 CB CYS A 15 6.715 -0.017 1.655 1.00 0.00 C ATOM 180 SG CYS A 15 6.111 -1.216 0.425 1.00 0.00 S ATOM 0 H CYS A 15 6.824 2.071 2.994 1.00 0.00 H new ATOM 0 HA CYS A 15 4.732 0.509 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.996 0.903 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.619 -0.412 2.118 1.00 0.00 H new ATOM 0 HG CYS A 15 6.796 -1.093 -0.673 1.00 0.00 H new ATOM 185 N VAL A 16 4.373 -1.462 3.730 1.00 0.00 N ATOM 186 CA VAL A 16 4.108 -2.603 4.597 1.00 0.00 C ATOM 187 C VAL A 16 4.788 -3.863 4.071 1.00 0.00 C ATOM 188 O VAL A 16 4.528 -4.966 4.551 1.00 0.00 O ATOM 189 CB VAL A 16 2.597 -2.867 4.732 1.00 0.00 C ATOM 190 CG1 VAL A 16 1.910 -1.697 5.421 1.00 0.00 C ATOM 191 CG2 VAL A 16 1.978 -3.130 3.367 1.00 0.00 C ATOM 0 H VAL A 16 3.579 -1.174 3.158 1.00 0.00 H new ATOM 0 HA VAL A 16 4.515 -2.356 5.578 1.00 0.00 H new ATOM 0 HB VAL A 16 2.455 -3.755 5.348 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.843 -1.901 5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.335 -1.560 6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.059 -0.791 4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.910 -3.315 3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.130 -2.262 2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.451 -4.002 2.915 1.00 0.00 H new ATOM 201 N ILE A 17 5.659 -3.689 3.083 1.00 0.00 N ATOM 202 CA ILE A 17 6.377 -4.812 2.492 1.00 0.00 C ATOM 203 C ILE A 17 7.880 -4.677 2.707 1.00 0.00 C ATOM 204 O ILE A 17 8.516 -5.553 3.294 1.00 0.00 O ATOM 205 CB ILE A 17 6.094 -4.931 0.983 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.586 -4.911 0.722 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.717 -6.202 0.426 1.00 0.00 C ATOM 208 CD1 ILE A 17 3.860 -6.114 1.282 1.00 0.00 C ATOM 0 H ILE A 17 5.885 -2.782 2.675 1.00 0.00 H new ATOM 0 HA ILE A 17 6.020 -5.713 2.992 1.00 0.00 H new ATOM 0 HB ILE A 17 6.543 -4.077 0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.162 -4.006 1.157 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.412 -4.860 -0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.508 -6.272 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.795 -6.178 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.295 -7.068 0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.796 -6.033 1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.257 -7.022 0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.003 -6.155 2.362 1.00 0.00 H new ATOM 220 N CYS A 18 8.444 -3.572 2.229 1.00 0.00 N ATOM 221 CA CYS A 18 9.873 -3.320 2.369 1.00 0.00 C ATOM 222 C CYS A 18 10.131 -2.198 3.371 1.00 0.00 C ATOM 223 O CYS A 18 11.268 -1.976 3.791 1.00 0.00 O ATOM 224 CB CYS A 18 10.483 -2.959 1.014 1.00 0.00 C ATOM 225 SG CYS A 18 9.934 -1.352 0.355 1.00 0.00 S ATOM 0 H CYS A 18 7.932 -2.837 1.741 1.00 0.00 H new ATOM 0 HA CYS A 18 10.343 -4.231 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.569 -2.949 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.232 -3.739 0.295 1.00 0.00 H new ATOM 0 HG CYS A 18 8.635 -1.321 0.314 1.00 0.00 H new ATOM 230 N LEU A 19 9.070 -1.495 3.751 1.00 0.00 N ATOM 231 CA LEU A 19 9.181 -0.397 4.704 1.00 0.00 C ATOM 232 C LEU A 19 10.056 0.722 4.146 1.00 0.00 C ATOM 233 O LEU A 19 11.031 1.131 4.774 1.00 0.00 O ATOM 234 CB LEU A 19 9.759 -0.900 6.027 1.00 0.00 C ATOM 235 CG LEU A 19 8.789 -1.648 6.942 1.00 0.00 C ATOM 236 CD1 LEU A 19 8.392 -2.980 6.324 1.00 0.00 C ATOM 237 CD2 LEU A 19 9.408 -1.859 8.317 1.00 0.00 C ATOM 0 H LEU A 19 8.123 -1.666 3.413 1.00 0.00 H new ATOM 0 HA LEU A 19 8.182 0.001 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.600 -1.558 5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.158 -0.046 6.574 1.00 0.00 H new ATOM 0 HG LEU A 19 7.890 -1.043 7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.701 -3.498 6.989 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.908 -2.805 5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.282 -3.592 6.176 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.704 -2.393 8.955 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.323 -2.443 8.218 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.641 -0.892 8.763 1.00 0.00 H new ATOM 249 N GLU A 20 9.697 1.213 2.964 1.00 0.00 N ATOM 250 CA GLU A 20 10.449 2.285 2.323 1.00 0.00 C ATOM 251 C GLU A 20 9.513 3.377 1.814 1.00 0.00 C ATOM 252 O GLU A 20 8.332 3.133 1.566 1.00 0.00 O ATOM 253 CB GLU A 20 11.283 1.732 1.165 1.00 0.00 C ATOM 254 CG GLU A 20 12.335 0.725 1.599 1.00 0.00 C ATOM 255 CD GLU A 20 13.492 0.632 0.623 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.356 -0.085 -0.390 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.532 1.276 0.873 1.00 0.00 O ATOM 0 H GLU A 20 8.891 0.886 2.431 1.00 0.00 H new ATOM 0 HA GLU A 20 11.117 2.720 3.066 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.618 1.261 0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.774 2.560 0.654 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.715 1.003 2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.872 -0.256 1.703 1.00 0.00 H new ATOM 264 N LYS A 21 10.049 4.583 1.660 1.00 0.00 N ATOM 265 CA LYS A 21 9.264 5.715 1.180 1.00 0.00 C ATOM 266 C LYS A 21 8.286 5.277 0.095 1.00 0.00 C ATOM 267 O LYS A 21 8.646 5.125 -1.073 1.00 0.00 O ATOM 268 CB LYS A 21 10.187 6.809 0.639 1.00 0.00 C ATOM 269 CG LYS A 21 10.754 7.715 1.719 1.00 0.00 C ATOM 270 CD LYS A 21 12.051 8.369 1.273 1.00 0.00 C ATOM 271 CE LYS A 21 11.791 9.651 0.496 1.00 0.00 C ATOM 272 NZ LYS A 21 13.057 10.301 0.059 1.00 0.00 N ATOM 0 H LYS A 21 11.025 4.802 1.861 1.00 0.00 H new ATOM 0 HA LYS A 21 8.694 6.112 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.011 6.343 0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.636 7.415 -0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.024 8.485 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.930 7.136 2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.667 8.589 2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.615 7.674 0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.177 9.429 -0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.223 10.343 1.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.837 11.171 -0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.632 10.537 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.587 9.650 -0.555 1.00 0.00 H new ATOM 286 N PRO A 22 7.020 5.070 0.486 1.00 0.00 N ATOM 287 CA PRO A 22 5.965 4.648 -0.440 1.00 0.00 C ATOM 288 C PRO A 22 5.584 5.749 -1.425 1.00 0.00 C ATOM 289 O PRO A 22 5.121 6.819 -1.028 1.00 0.00 O ATOM 290 CB PRO A 22 4.788 4.328 0.485 1.00 0.00 C ATOM 291 CG PRO A 22 5.028 5.153 1.702 1.00 0.00 C ATOM 292 CD PRO A 22 6.522 5.231 1.862 1.00 0.00 C ATOM 0 HA PRO A 22 6.279 3.808 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.837 4.580 0.017 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.752 3.266 0.727 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.595 6.147 1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.565 4.700 2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.831 6.183 2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.897 4.447 2.520 1.00 0.00 H new ATOM 300 N LYS A 23 5.781 5.480 -2.711 1.00 0.00 N ATOM 301 CA LYS A 23 5.457 6.446 -3.753 1.00 0.00 C ATOM 302 C LYS A 23 3.951 6.507 -3.990 1.00 0.00 C ATOM 303 O LYS A 23 3.386 7.584 -4.179 1.00 0.00 O ATOM 304 CB LYS A 23 6.174 6.082 -5.056 1.00 0.00 C ATOM 305 CG LYS A 23 7.678 6.286 -4.999 1.00 0.00 C ATOM 306 CD LYS A 23 8.389 5.496 -6.085 1.00 0.00 C ATOM 307 CE LYS A 23 9.849 5.255 -5.733 1.00 0.00 C ATOM 308 NZ LYS A 23 10.518 4.365 -6.722 1.00 0.00 N ATOM 0 H LYS A 23 6.164 4.600 -3.057 1.00 0.00 H new ATOM 0 HA LYS A 23 5.795 7.428 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.966 5.039 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.764 6.684 -5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.907 7.346 -5.110 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.051 5.980 -4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.886 4.540 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.326 6.036 -7.030 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.374 6.209 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.915 4.809 -4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.511 4.225 -6.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.033 3.446 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.478 4.802 -7.665 1.00 0.00 H new ATOM 322 N TYR A 24 3.308 5.345 -3.976 1.00 0.00 N ATOM 323 CA TYR A 24 1.867 5.266 -4.190 1.00 0.00 C ATOM 324 C TYR A 24 1.207 4.383 -3.136 1.00 0.00 C ATOM 325 O TYR A 24 1.885 3.774 -2.308 1.00 0.00 O ATOM 326 CB TYR A 24 1.567 4.722 -5.588 1.00 0.00 C ATOM 327 CG TYR A 24 2.612 5.088 -6.618 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.785 4.352 -6.738 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.428 6.171 -7.469 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.743 4.683 -7.677 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.380 6.508 -8.412 1.00 0.00 C ATOM 332 CZ TYR A 24 4.536 5.761 -8.511 1.00 0.00 C ATOM 333 OH TYR A 24 5.487 6.095 -9.448 1.00 0.00 O ATOM 0 H TYR A 24 3.761 4.445 -3.819 1.00 0.00 H new ATOM 0 HA TYR A 24 1.457 6.272 -4.103 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.485 3.636 -5.536 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.598 5.100 -5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.950 3.507 -6.086 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.526 6.759 -7.392 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.649 4.100 -7.757 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.220 7.351 -9.068 1.00 0.00 H new ATOM 0 HH TYR A 24 5.186 6.878 -9.955 1.00 0.00 H new ATOM 343 N ARG A 25 -0.120 4.318 -3.174 1.00 0.00 N ATOM 344 CA ARG A 25 -0.873 3.510 -2.223 1.00 0.00 C ATOM 345 C ARG A 25 -1.937 2.681 -2.936 1.00 0.00 C ATOM 346 O ARG A 25 -2.406 3.048 -4.014 1.00 0.00 O ATOM 347 CB ARG A 25 -1.529 4.404 -1.169 1.00 0.00 C ATOM 348 CG ARG A 25 -0.646 4.672 0.038 1.00 0.00 C ATOM 349 CD ARG A 25 -1.360 5.528 1.072 1.00 0.00 C ATOM 350 NE ARG A 25 -1.472 6.920 0.648 1.00 0.00 N ATOM 351 CZ ARG A 25 -0.510 7.820 0.819 1.00 0.00 C ATOM 352 NH1 ARG A 25 0.629 7.475 1.403 1.00 0.00 N ATOM 353 NH2 ARG A 25 -0.686 9.069 0.405 1.00 0.00 N ATOM 0 H ARG A 25 -0.696 4.815 -3.853 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.177 2.830 -1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.799 5.355 -1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.455 3.937 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.349 3.726 0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.268 5.173 -0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.356 5.123 1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.820 5.480 2.018 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.336 7.218 0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.768 6.516 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.366 8.168 1.533 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.561 9.339 -0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.054 9.759 0.537 1.00 0.00 H new ATOM 367 N CYS A 26 -2.312 1.561 -2.328 1.00 0.00 N ATOM 368 CA CYS A 26 -3.320 0.678 -2.904 1.00 0.00 C ATOM 369 C CYS A 26 -4.671 1.381 -2.996 1.00 0.00 C ATOM 370 O CYS A 26 -5.201 1.893 -2.010 1.00 0.00 O ATOM 371 CB CYS A 26 -3.452 -0.595 -2.066 1.00 0.00 C ATOM 372 SG CYS A 26 -4.598 -1.828 -2.762 1.00 0.00 S ATOM 0 H CYS A 26 -1.933 1.243 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.000 0.411 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.467 -1.050 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.790 -0.325 -1.065 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.277 -3.011 -2.330 1.00 0.00 H new ATOM 377 N PRO A 27 -5.242 1.408 -4.210 1.00 0.00 N ATOM 378 CA PRO A 27 -6.538 2.045 -4.460 1.00 0.00 C ATOM 379 C PRO A 27 -7.693 1.278 -3.825 1.00 0.00 C ATOM 380 O PRO A 27 -8.861 1.564 -4.091 1.00 0.00 O ATOM 381 CB PRO A 27 -6.656 2.022 -5.986 1.00 0.00 C ATOM 382 CG PRO A 27 -5.802 0.879 -6.415 1.00 0.00 C ATOM 383 CD PRO A 27 -4.667 0.819 -5.430 1.00 0.00 C ATOM 0 HA PRO A 27 -6.590 3.045 -4.030 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.690 1.883 -6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.312 2.959 -6.424 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.368 -0.053 -6.416 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.431 1.028 -7.429 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.334 -0.205 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.802 1.383 -5.779 1.00 0.00 H new ATOM 391 N ALA A 28 -7.360 0.304 -2.985 1.00 0.00 N ATOM 392 CA ALA A 28 -8.370 -0.502 -2.311 1.00 0.00 C ATOM 393 C ALA A 28 -8.282 -0.338 -0.797 1.00 0.00 C ATOM 394 O ALA A 28 -9.131 0.308 -0.183 1.00 0.00 O ATOM 395 CB ALA A 28 -8.218 -1.967 -2.694 1.00 0.00 C ATOM 0 H ALA A 28 -6.398 0.054 -2.755 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.352 -0.153 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.979 -2.557 -2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.337 -2.076 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.229 -2.319 -2.401 1.00 0.00 H new ATOM 401 N CYS A 29 -7.251 -0.927 -0.201 1.00 0.00 N ATOM 402 CA CYS A 29 -7.053 -0.848 1.241 1.00 0.00 C ATOM 403 C CYS A 29 -6.310 0.431 1.618 1.00 0.00 C ATOM 404 O CYS A 29 -6.326 0.852 2.775 1.00 0.00 O ATOM 405 CB CYS A 29 -6.276 -2.068 1.738 1.00 0.00 C ATOM 406 SG CYS A 29 -4.823 -2.488 0.723 1.00 0.00 S ATOM 0 H CYS A 29 -6.539 -1.465 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.033 -0.832 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.950 -1.885 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.947 -2.926 1.765 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.043 -2.147 -0.512 1.00 0.00 H new ATOM 411 N ARG A 30 -5.660 1.043 0.634 1.00 0.00 N ATOM 412 CA ARG A 30 -4.910 2.272 0.862 1.00 0.00 C ATOM 413 C ARG A 30 -3.659 2.000 1.691 1.00 0.00 C ATOM 414 O ARG A 30 -3.447 2.615 2.736 1.00 0.00 O ATOM 415 CB ARG A 30 -5.788 3.306 1.570 1.00 0.00 C ATOM 416 CG ARG A 30 -7.135 3.523 0.899 1.00 0.00 C ATOM 417 CD ARG A 30 -6.996 4.333 -0.381 1.00 0.00 C ATOM 418 NE ARG A 30 -8.256 4.959 -0.772 1.00 0.00 N ATOM 419 CZ ARG A 30 -9.267 4.295 -1.321 1.00 0.00 C ATOM 420 NH1 ARG A 30 -9.167 2.992 -1.543 1.00 0.00 N ATOM 421 NH2 ARG A 30 -10.382 4.935 -1.650 1.00 0.00 N ATOM 0 H ARG A 30 -5.638 0.708 -0.329 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.604 2.666 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.952 2.987 2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.255 4.256 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.590 2.558 0.673 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.806 4.039 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.237 5.103 -0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.649 3.684 -1.185 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.366 5.961 -0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.312 2.496 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.945 2.485 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.463 5.938 -1.481 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.158 4.424 -2.072 1.00 0.00 H new ATOM 435 N VAL A 31 -2.832 1.073 1.217 1.00 0.00 N ATOM 436 CA VAL A 31 -1.600 0.719 1.913 1.00 0.00 C ATOM 437 C VAL A 31 -0.380 1.282 1.193 1.00 0.00 C ATOM 438 O VAL A 31 -0.377 1.466 -0.025 1.00 0.00 O ATOM 439 CB VAL A 31 -1.447 -0.808 2.041 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.414 -1.356 3.080 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.663 -1.480 0.693 1.00 0.00 C ATOM 0 H VAL A 31 -2.993 0.554 0.354 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.663 1.156 2.910 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.432 -1.028 2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.292 -2.436 3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.207 -0.898 4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.437 -1.127 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.551 -2.559 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.666 -1.254 0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.927 -1.109 -0.020 1.00 0.00 H new ATOM 451 N PRO A 32 0.683 1.563 1.961 1.00 0.00 N ATOM 452 CA PRO A 32 1.930 2.108 1.417 1.00 0.00 C ATOM 453 C PRO A 32 2.687 1.091 0.570 1.00 0.00 C ATOM 454 O PRO A 32 3.013 0.000 1.037 1.00 0.00 O ATOM 455 CB PRO A 32 2.735 2.467 2.668 1.00 0.00 C ATOM 456 CG PRO A 32 2.207 1.566 3.730 1.00 0.00 C ATOM 457 CD PRO A 32 0.749 1.368 3.419 1.00 0.00 C ATOM 0 HA PRO A 32 1.750 2.953 0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.802 2.310 2.510 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.603 3.515 2.936 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.738 0.614 3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.339 2.008 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.408 0.374 3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.124 2.086 3.949 1.00 0.00 H new ATOM 465 N TYR A 33 2.964 1.456 -0.677 1.00 0.00 N ATOM 466 CA TYR A 33 3.681 0.574 -1.590 1.00 0.00 C ATOM 467 C TYR A 33 4.560 1.376 -2.545 1.00 0.00 C ATOM 468 O TYR A 33 4.077 2.248 -3.268 1.00 0.00 O ATOM 469 CB TYR A 33 2.695 -0.283 -2.385 1.00 0.00 C ATOM 470 CG TYR A 33 2.344 0.295 -3.737 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.288 0.356 -4.755 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.068 0.779 -3.998 1.00 0.00 C ATOM 473 CE1 TYR A 33 2.972 0.883 -5.992 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.743 1.307 -5.233 1.00 0.00 C ATOM 475 CZ TYR A 33 1.698 1.358 -6.226 1.00 0.00 C ATOM 476 OH TYR A 33 1.379 1.883 -7.457 1.00 0.00 O ATOM 0 H TYR A 33 2.703 2.357 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 33 4.322 -0.078 -0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.120 -1.277 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.781 -0.405 -1.803 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.286 -0.015 -4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.317 0.742 -3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.718 0.923 -6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.254 1.678 -5.419 1.00 0.00 H new ATOM 0 HH TYR A 33 1.708 2.804 -7.515 1.00 0.00 H new ATOM 486 N CYS A 34 5.854 1.075 -2.541 1.00 0.00 N ATOM 487 CA CYS A 34 6.803 1.767 -3.406 1.00 0.00 C ATOM 488 C CYS A 34 6.501 1.488 -4.876 1.00 0.00 C ATOM 489 O CYS A 34 6.029 2.365 -5.600 1.00 0.00 O ATOM 490 CB CYS A 34 8.233 1.335 -3.077 1.00 0.00 C ATOM 491 SG CYS A 34 8.410 -0.442 -2.717 1.00 0.00 S ATOM 0 H CYS A 34 6.270 0.356 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 34 6.704 2.838 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.880 1.591 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.585 1.906 -2.217 1.00 0.00 H new ATOM 0 HG CYS A 34 8.985 -0.595 -1.561 1.00 0.00 H new ATOM 496 N SER A 35 6.778 0.263 -5.309 1.00 0.00 N ATOM 497 CA SER A 35 6.540 -0.131 -6.693 1.00 0.00 C ATOM 498 C SER A 35 5.510 -1.254 -6.769 1.00 0.00 C ATOM 499 O SER A 35 5.014 -1.727 -5.747 1.00 0.00 O ATOM 500 CB SER A 35 7.847 -0.577 -7.351 1.00 0.00 C ATOM 501 OG SER A 35 8.725 0.520 -7.535 1.00 0.00 O ATOM 0 H SER A 35 7.168 -0.474 -4.722 1.00 0.00 H new ATOM 0 HA SER A 35 6.149 0.734 -7.229 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.330 -1.334 -6.732 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.633 -1.041 -8.314 1.00 0.00 H new ATOM 0 HG SER A 35 9.554 0.209 -7.956 1.00 0.00 H new ATOM 507 N VAL A 36 5.193 -1.676 -7.989 1.00 0.00 N ATOM 508 CA VAL A 36 4.223 -2.744 -8.201 1.00 0.00 C ATOM 509 C VAL A 36 4.627 -4.009 -7.452 1.00 0.00 C ATOM 510 O VAL A 36 3.823 -4.600 -6.731 1.00 0.00 O ATOM 511 CB VAL A 36 4.069 -3.074 -9.697 1.00 0.00 C ATOM 512 CG1 VAL A 36 3.059 -4.193 -9.896 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.661 -1.832 -10.477 1.00 0.00 C ATOM 0 H VAL A 36 5.594 -1.294 -8.846 1.00 0.00 H new ATOM 0 HA VAL A 36 3.268 -2.386 -7.816 1.00 0.00 H new ATOM 0 HB VAL A 36 5.032 -3.415 -10.077 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.964 -4.412 -10.959 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.397 -5.086 -9.370 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.091 -3.884 -9.501 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.557 -2.083 -11.533 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.710 -1.460 -10.097 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.424 -1.062 -10.361 1.00 0.00 H new ATOM 523 N VAL A 37 5.879 -4.420 -7.628 1.00 0.00 N ATOM 524 CA VAL A 37 6.391 -5.615 -6.967 1.00 0.00 C ATOM 525 C VAL A 37 5.782 -5.780 -5.580 1.00 0.00 C ATOM 526 O VAL A 37 5.030 -6.721 -5.328 1.00 0.00 O ATOM 527 CB VAL A 37 7.925 -5.572 -6.841 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.435 -6.802 -6.105 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.570 -5.456 -8.214 1.00 0.00 C ATOM 0 H VAL A 37 6.557 -3.943 -8.222 1.00 0.00 H new ATOM 0 HA VAL A 37 6.108 -6.466 -7.587 1.00 0.00 H new ATOM 0 HB VAL A 37 8.200 -4.691 -6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.521 -6.754 -6.026 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.999 -6.835 -5.106 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.151 -7.699 -6.655 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.654 -5.427 -8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.289 -6.316 -8.822 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.229 -4.542 -8.700 1.00 0.00 H new ATOM 539 N CYS A 38 6.111 -4.857 -4.682 1.00 0.00 N ATOM 540 CA CYS A 38 5.597 -4.899 -3.318 1.00 0.00 C ATOM 541 C CYS A 38 4.075 -5.011 -3.314 1.00 0.00 C ATOM 542 O CYS A 38 3.496 -5.717 -2.488 1.00 0.00 O ATOM 543 CB CYS A 38 6.029 -3.649 -2.549 1.00 0.00 C ATOM 544 SG CYS A 38 7.683 -3.774 -1.796 1.00 0.00 S ATOM 0 H CYS A 38 6.731 -4.071 -4.875 1.00 0.00 H new ATOM 0 HA CYS A 38 6.010 -5.780 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.014 -2.795 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.299 -3.447 -1.765 1.00 0.00 H new ATOM 0 HG CYS A 38 8.314 -2.647 -1.945 1.00 0.00 H new ATOM 549 N PHE A 39 3.433 -4.309 -4.242 1.00 0.00 N ATOM 550 CA PHE A 39 1.979 -4.329 -4.346 1.00 0.00 C ATOM 551 C PHE A 39 1.481 -5.710 -4.763 1.00 0.00 C ATOM 552 O PHE A 39 0.402 -6.141 -4.356 1.00 0.00 O ATOM 553 CB PHE A 39 1.504 -3.278 -5.352 1.00 0.00 C ATOM 554 CG PHE A 39 0.049 -3.400 -5.704 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.929 -3.227 -4.738 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.341 -3.689 -7.002 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.269 -3.339 -5.059 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.680 -3.801 -7.329 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.644 -3.627 -6.356 1.00 0.00 C ATOM 0 H PHE A 39 3.897 -3.719 -4.933 1.00 0.00 H new ATOM 0 HA PHE A 39 1.567 -4.095 -3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.688 -2.285 -4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.098 -3.363 -6.262 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.641 -3.002 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.409 -3.828 -7.767 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.021 -3.201 -4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.971 -4.024 -8.345 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.690 -3.716 -6.609 1.00 0.00 H new ATOM 569 N ARG A 40 2.276 -6.397 -5.577 1.00 0.00 N ATOM 570 CA ARG A 40 1.917 -7.728 -6.051 1.00 0.00 C ATOM 571 C ARG A 40 1.702 -8.683 -4.880 1.00 0.00 C ATOM 572 O ARG A 40 0.586 -9.137 -4.631 1.00 0.00 O ATOM 573 CB ARG A 40 3.006 -8.275 -6.976 1.00 0.00 C ATOM 574 CG ARG A 40 3.180 -7.470 -8.253 1.00 0.00 C ATOM 575 CD ARG A 40 3.822 -8.302 -9.352 1.00 0.00 C ATOM 576 NE ARG A 40 5.178 -8.717 -9.002 1.00 0.00 N ATOM 577 CZ ARG A 40 5.885 -9.591 -9.711 1.00 0.00 C ATOM 578 NH1 ARG A 40 5.367 -10.138 -10.802 1.00 0.00 N ATOM 579 NH2 ARG A 40 7.112 -9.919 -9.328 1.00 0.00 N ATOM 0 H ARG A 40 3.173 -6.054 -5.922 1.00 0.00 H new ATOM 0 HA ARG A 40 0.984 -7.648 -6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.953 -8.294 -6.437 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.766 -9.306 -7.236 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.209 -7.106 -8.590 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.796 -6.594 -8.051 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.211 -9.184 -9.543 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.847 -7.725 -10.276 1.00 0.00 H new ATOM 0 HE ARG A 40 5.606 -8.314 -8.168 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.424 -9.888 -11.099 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.912 -10.808 -11.344 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.513 -9.500 -8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.654 -10.590 -9.873 1.00 0.00 H new ATOM 593 N LYS A 41 2.780 -8.984 -4.164 1.00 0.00 N ATOM 594 CA LYS A 41 2.712 -9.883 -3.018 1.00 0.00 C ATOM 595 C LYS A 41 1.520 -9.544 -2.130 1.00 0.00 C ATOM 596 O LYS A 41 0.856 -10.434 -1.598 1.00 0.00 O ATOM 597 CB LYS A 41 4.006 -9.805 -2.205 1.00 0.00 C ATOM 598 CG LYS A 41 5.233 -10.274 -2.967 1.00 0.00 C ATOM 599 CD LYS A 41 6.516 -9.793 -2.309 1.00 0.00 C ATOM 600 CE LYS A 41 7.031 -10.800 -1.291 1.00 0.00 C ATOM 601 NZ LYS A 41 6.445 -10.572 0.059 1.00 0.00 N ATOM 0 H LYS A 41 3.712 -8.618 -4.357 1.00 0.00 H new ATOM 0 HA LYS A 41 2.586 -10.899 -3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.161 -8.775 -1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.896 -10.408 -1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.236 -11.363 -3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.189 -9.906 -3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.276 -9.624 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.338 -8.836 -1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.791 -11.809 -1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.117 -10.733 -1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.015 -11.069 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.440 -9.553 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.471 -10.935 0.080 1.00 0.00 H new ATOM 615 N HIS A 42 1.252 -8.251 -1.975 1.00 0.00 N ATOM 616 CA HIS A 42 0.137 -7.795 -1.152 1.00 0.00 C ATOM 617 C HIS A 42 -1.197 -8.187 -1.780 1.00 0.00 C ATOM 618 O HIS A 42 -1.987 -8.917 -1.180 1.00 0.00 O ATOM 619 CB HIS A 42 0.200 -6.279 -0.966 1.00 0.00 C ATOM 620 CG HIS A 42 -1.146 -5.633 -0.848 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.890 -5.652 0.313 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.881 -4.945 -1.753 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.025 -5.006 0.116 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.044 -4.566 -1.129 1.00 0.00 N ATOM 0 H HIS A 42 1.791 -7.501 -2.408 1.00 0.00 H new ATOM 0 HA HIS A 42 0.216 -8.277 -0.177 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.781 -6.055 -0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.732 -5.840 -1.810 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.608 -6.096 1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.604 -4.734 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.805 -4.862 0.849 1.00 0.00 H new ATOM 632 N LYS A 43 -1.443 -7.697 -2.990 1.00 0.00 N ATOM 633 CA LYS A 43 -2.681 -7.996 -3.700 1.00 0.00 C ATOM 634 C LYS A 43 -3.120 -9.434 -3.446 1.00 0.00 C ATOM 635 O LYS A 43 -4.313 -9.718 -3.341 1.00 0.00 O ATOM 636 CB LYS A 43 -2.500 -7.765 -5.202 1.00 0.00 C ATOM 637 CG LYS A 43 -3.809 -7.584 -5.952 1.00 0.00 C ATOM 638 CD LYS A 43 -3.625 -6.732 -7.197 1.00 0.00 C ATOM 639 CE LYS A 43 -4.719 -6.997 -8.219 1.00 0.00 C ATOM 640 NZ LYS A 43 -4.239 -6.785 -9.613 1.00 0.00 N ATOM 0 H LYS A 43 -0.801 -7.090 -3.500 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.456 -7.327 -3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.879 -6.882 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.960 -8.611 -5.629 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.206 -8.559 -6.233 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.544 -7.117 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.630 -5.677 -6.922 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.652 -6.940 -7.642 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.078 -8.021 -8.110 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.566 -6.340 -8.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.014 -6.976 -10.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.920 -5.801 -9.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.447 -7.430 -9.809 1.00 0.00 H new ATOM 654 N GLU A 44 -2.149 -10.337 -3.346 1.00 0.00 N ATOM 655 CA GLU A 44 -2.438 -11.745 -3.103 1.00 0.00 C ATOM 656 C GLU A 44 -3.548 -11.902 -2.068 1.00 0.00 C ATOM 657 O GLU A 44 -4.496 -12.660 -2.270 1.00 0.00 O ATOM 658 CB GLU A 44 -1.178 -12.473 -2.630 1.00 0.00 C ATOM 659 CG GLU A 44 -0.100 -12.579 -3.696 1.00 0.00 C ATOM 660 CD GLU A 44 -0.396 -13.657 -4.720 1.00 0.00 C ATOM 661 OE1 GLU A 44 -1.129 -13.368 -5.689 1.00 0.00 O ATOM 662 OE2 GLU A 44 0.104 -14.789 -4.553 1.00 0.00 O ATOM 0 H GLU A 44 -1.156 -10.118 -3.430 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.774 -12.187 -4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.771 -11.951 -1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.450 -13.475 -2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.000 -11.619 -4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.858 -12.789 -3.219 1.00 0.00 H new ATOM 669 N GLN A 45 -3.421 -11.180 -0.959 1.00 0.00 N ATOM 670 CA GLN A 45 -4.413 -11.240 0.108 1.00 0.00 C ATOM 671 C GLN A 45 -4.934 -9.847 0.447 1.00 0.00 C ATOM 672 O GLN A 45 -5.366 -9.590 1.571 1.00 0.00 O ATOM 673 CB GLN A 45 -3.811 -11.890 1.356 1.00 0.00 C ATOM 674 CG GLN A 45 -2.749 -11.039 2.033 1.00 0.00 C ATOM 675 CD GLN A 45 -1.732 -11.869 2.791 1.00 0.00 C ATOM 676 OE1 GLN A 45 -1.819 -12.016 4.011 1.00 0.00 O ATOM 677 NE2 GLN A 45 -0.761 -12.418 2.071 1.00 0.00 N ATOM 0 H GLN A 45 -2.642 -10.548 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.249 -11.845 -0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.609 -12.096 2.069 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.374 -12.850 1.081 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.235 -10.440 1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.230 -10.344 2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.728 -12.270 1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.048 -12.988 2.526 1.00 0.00 H new ATOM 686 N CYS A 46 -4.889 -8.950 -0.533 1.00 0.00 N ATOM 687 CA CYS A 46 -5.355 -7.582 -0.339 1.00 0.00 C ATOM 688 C CYS A 46 -6.817 -7.563 0.098 1.00 0.00 C ATOM 689 O CYS A 46 -7.720 -7.771 -0.711 1.00 0.00 O ATOM 690 CB CYS A 46 -5.186 -6.777 -1.629 1.00 0.00 C ATOM 691 SG CYS A 46 -6.227 -5.284 -1.715 1.00 0.00 S ATOM 0 H CYS A 46 -4.535 -9.146 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.753 -7.127 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.141 -6.484 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.419 -7.419 -2.479 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.768 -4.387 -0.894 1.00 0.00 H new