USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= 0.135 (180deg=0.0594) USER MOD Single : A 25 ASN : amide:sc= -4.49! C(o=-4.5!,f=-4.8!) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= -0.0072 (180deg=-0.156) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.0477 (180deg=-0.396) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0013 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -1.01 F(o=-2.2!,f=-1) USER MOD Single : A 54 ASN : amide:sc=-0.00303 X(o=-0.003,f=0) USER MOD Single : A 55 CYS SG : rot 58:sc= 0.0974 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.0636 F(o=-0.65,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.897 -5.717 10.911 1.00 0.00 N ATOM 162 CA GLU A 15 -8.884 -4.515 10.095 1.00 0.00 C ATOM 163 C GLU A 15 -7.511 -3.844 10.161 1.00 0.00 C ATOM 164 O GLU A 15 -6.964 -3.646 11.245 1.00 0.00 O ATOM 165 CB GLU A 15 -9.988 -3.548 10.525 1.00 0.00 C ATOM 166 CG GLU A 15 -10.815 -3.090 9.323 1.00 0.00 C ATOM 167 CD GLU A 15 -10.990 -1.570 9.325 1.00 0.00 C ATOM 168 OE1 GLU A 15 -10.936 -0.993 10.432 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.174 -1.018 8.218 1.00 0.00 O ATOM 0 HA GLU A 15 -9.079 -4.799 9.061 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.637 -4.033 11.254 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.546 -2.682 11.018 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.326 -3.402 8.400 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.792 -3.572 9.344 1.00 0.00 H new ATOM 174 N VAL A 16 -6.992 -3.512 8.988 1.00 0.00 N ATOM 175 CA VAL A 16 -5.693 -2.867 8.898 1.00 0.00 C ATOM 176 C VAL A 16 -5.707 -1.584 9.732 1.00 0.00 C ATOM 177 O VAL A 16 -6.510 -0.687 9.484 1.00 0.00 O ATOM 178 CB VAL A 16 -5.330 -2.623 7.432 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.275 -1.522 7.305 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.856 -3.915 6.763 1.00 0.00 C ATOM 0 H VAL A 16 -7.448 -3.678 8.091 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.917 -3.513 9.308 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.229 -2.288 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.035 -1.368 6.253 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.663 -0.595 7.728 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.374 -1.817 7.844 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.604 -3.714 5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.975 -4.292 7.283 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.650 -4.660 6.807 1.00 0.00 H new ATOM 190 N GLU A 17 -4.808 -1.539 10.704 1.00 0.00 N ATOM 191 CA GLU A 17 -4.707 -0.382 11.577 1.00 0.00 C ATOM 192 C GLU A 17 -3.918 0.734 10.889 1.00 0.00 C ATOM 193 O GLU A 17 -4.375 1.874 10.824 1.00 0.00 O ATOM 194 CB GLU A 17 -4.071 -0.758 12.917 1.00 0.00 C ATOM 195 CG GLU A 17 -3.491 0.474 13.614 1.00 0.00 C ATOM 196 CD GLU A 17 -3.101 0.154 15.058 1.00 0.00 C ATOM 197 OE1 GLU A 17 -4.032 -0.062 15.863 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.879 0.133 15.324 1.00 0.00 O ATOM 0 H GLU A 17 -4.143 -2.285 10.906 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.713 -0.017 11.781 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.817 -1.226 13.559 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.283 -1.494 12.756 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.617 0.828 13.067 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.223 1.282 13.602 1.00 0.00 H new ATOM 203 N ARG A 18 -2.745 0.366 10.393 1.00 0.00 N ATOM 204 CA ARG A 18 -1.887 1.321 9.712 1.00 0.00 C ATOM 205 C ARG A 18 -0.574 0.654 9.298 1.00 0.00 C ATOM 206 O ARG A 18 -0.275 -0.457 9.732 1.00 0.00 O ATOM 207 CB ARG A 18 -1.582 2.522 10.608 1.00 0.00 C ATOM 208 CG ARG A 18 -0.374 2.244 11.506 1.00 0.00 C ATOM 209 CD ARG A 18 -0.117 3.414 12.458 1.00 0.00 C ATOM 210 NE ARG A 18 0.223 4.629 11.684 1.00 0.00 N ATOM 211 CZ ARG A 18 0.287 5.860 12.209 1.00 0.00 C ATOM 212 NH1 ARG A 18 0.033 6.048 13.511 1.00 0.00 N ATOM 213 NH2 ARG A 18 0.604 6.905 11.431 1.00 0.00 N ATOM 0 H ARG A 18 -2.369 -0.580 10.449 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.416 1.669 8.825 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.387 3.400 9.992 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.452 2.751 11.223 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.546 1.334 12.081 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.509 2.071 10.891 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.001 3.597 13.069 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.697 3.167 13.140 1.00 0.00 H new ATOM 0 HE ARG A 18 0.421 4.522 10.689 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.209 5.254 14.103 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.082 6.985 13.910 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.796 6.763 10.439 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.653 7.842 11.831 1.00 0.00 H new ATOM 224 N ILE A 19 0.175 1.361 8.465 1.00 0.00 N ATOM 225 CA ILE A 19 1.449 0.852 7.988 1.00 0.00 C ATOM 226 C ILE A 19 2.579 1.444 8.833 1.00 0.00 C ATOM 227 O ILE A 19 2.613 2.651 9.072 1.00 0.00 O ATOM 228 CB ILE A 19 1.603 1.111 6.488 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.278 0.888 5.756 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.734 0.266 5.898 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.013 -0.604 5.592 1.00 0.00 C ATOM 0 H ILE A 19 -0.076 2.283 8.108 1.00 0.00 H new ATOM 0 HA ILE A 19 1.494 -0.231 8.107 1.00 0.00 H new ATOM 0 HB ILE A 19 1.877 2.157 6.348 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.532 1.361 6.311 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.315 1.365 4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.822 0.470 4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.672 0.517 6.393 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.515 -0.791 6.049 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.960 -0.735 5.069 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.787 -1.070 5.016 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.073 -1.073 6.574 1.00 0.00 H new ATOM 242 N VAL A 20 3.475 0.569 9.262 1.00 0.00 N ATOM 243 CA VAL A 20 4.604 0.991 10.075 1.00 0.00 C ATOM 244 C VAL A 20 5.897 0.808 9.279 1.00 0.00 C ATOM 245 O VAL A 20 6.940 1.348 9.649 1.00 0.00 O ATOM 246 CB VAL A 20 4.607 0.229 11.402 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.439 1.186 12.584 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.525 -0.854 11.415 1.00 0.00 C ATOM 0 H VAL A 20 3.443 -0.431 9.062 1.00 0.00 H new ATOM 0 HA VAL A 20 4.521 2.049 10.323 1.00 0.00 H new ATOM 0 HB VAL A 20 5.574 -0.263 11.504 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.444 0.619 13.515 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.260 1.903 12.591 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.493 1.719 12.489 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.549 -1.381 12.369 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.547 -0.393 11.279 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.708 -1.561 10.606 1.00 0.00 H new ATOM 258 N ASP A 21 5.789 0.047 8.201 1.00 0.00 N ATOM 259 CA ASP A 21 6.937 -0.212 7.349 1.00 0.00 C ATOM 260 C ASP A 21 6.464 -0.862 6.047 1.00 0.00 C ATOM 261 O ASP A 21 5.303 -1.252 5.929 1.00 0.00 O ATOM 262 CB ASP A 21 7.919 -1.171 8.025 1.00 0.00 C ATOM 263 CG ASP A 21 9.371 -1.042 7.561 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.678 -0.004 6.938 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.142 -1.986 7.841 1.00 0.00 O ATOM 0 H ASP A 21 4.923 -0.399 7.897 1.00 0.00 H new ATOM 0 HA ASP A 21 7.435 0.738 7.156 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.881 -1.006 9.102 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.586 -2.193 7.847 1.00 0.00 H new ATOM 269 N LYS A 22 7.387 -0.959 5.101 1.00 0.00 N ATOM 270 CA LYS A 22 7.079 -1.553 3.813 1.00 0.00 C ATOM 271 C LYS A 22 8.382 -1.949 3.114 1.00 0.00 C ATOM 272 O LYS A 22 9.354 -1.195 3.132 1.00 0.00 O ATOM 273 CB LYS A 22 6.198 -0.616 2.986 1.00 0.00 C ATOM 274 CG LYS A 22 6.065 -1.114 1.545 1.00 0.00 C ATOM 275 CD LYS A 22 6.288 0.024 0.547 1.00 0.00 C ATOM 276 CE LYS A 22 7.172 -0.432 -0.616 1.00 0.00 C ATOM 277 NZ LYS A 22 7.599 0.729 -1.428 1.00 0.00 N ATOM 0 H LYS A 22 8.349 -0.636 5.202 1.00 0.00 H new ATOM 0 HA LYS A 22 6.497 -2.465 3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.210 -0.544 3.442 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.625 0.387 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.789 -1.909 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.075 -1.544 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.328 0.370 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.754 0.870 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.047 -0.956 -0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.626 -1.139 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.198 0.402 -2.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.761 1.212 -1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.138 1.389 -0.833 1.00 0.00 H new ATOM 287 N ARG A 23 8.359 -3.130 2.514 1.00 0.00 N ATOM 288 CA ARG A 23 9.527 -3.635 1.810 1.00 0.00 C ATOM 289 C ARG A 23 9.117 -4.717 0.811 1.00 0.00 C ATOM 290 O ARG A 23 7.954 -5.116 0.763 1.00 0.00 O ATOM 291 CB ARG A 23 10.552 -4.213 2.788 1.00 0.00 C ATOM 292 CG ARG A 23 11.902 -3.508 2.647 1.00 0.00 C ATOM 293 CD ARG A 23 12.717 -3.622 3.937 1.00 0.00 C ATOM 294 NE ARG A 23 14.154 -3.418 3.648 1.00 0.00 N ATOM 295 CZ ARG A 23 15.113 -3.399 4.583 1.00 0.00 C ATOM 296 NH1 ARG A 23 14.795 -3.573 5.873 1.00 0.00 N ATOM 297 NH2 ARG A 23 16.391 -3.208 4.228 1.00 0.00 N ATOM 0 H ARG A 23 7.551 -3.752 2.500 1.00 0.00 H new ATOM 0 HA ARG A 23 9.982 -2.799 1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.186 -4.105 3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.674 -5.280 2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.460 -3.946 1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.744 -2.457 2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.374 -2.882 4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.564 -4.602 4.388 1.00 0.00 H new ATOM 0 HE ARG A 23 14.432 -3.283 2.676 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.822 -3.720 6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.525 -3.559 6.585 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.633 -3.077 3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.121 -3.193 4.940 1.00 0.00 H new ATOM 308 N LYS A 24 10.095 -5.165 0.037 1.00 0.00 N ATOM 309 CA LYS A 24 9.851 -6.195 -0.958 1.00 0.00 C ATOM 310 C LYS A 24 10.426 -7.523 -0.463 1.00 0.00 C ATOM 311 O LYS A 24 11.407 -7.542 0.279 1.00 0.00 O ATOM 312 CB LYS A 24 10.393 -5.761 -2.322 1.00 0.00 C ATOM 313 CG LYS A 24 9.996 -6.758 -3.412 1.00 0.00 C ATOM 314 CD LYS A 24 9.596 -6.035 -4.699 1.00 0.00 C ATOM 315 CE LYS A 24 10.696 -6.149 -5.756 1.00 0.00 C ATOM 316 NZ LYS A 24 10.107 -6.350 -7.098 1.00 0.00 N ATOM 0 H LYS A 24 11.059 -4.833 0.079 1.00 0.00 H new ATOM 0 HA LYS A 24 8.780 -6.343 -1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.009 -4.772 -2.572 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.479 -5.680 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.828 -7.432 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.166 -7.372 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.670 -6.459 -5.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.400 -4.984 -4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.307 -5.246 -5.752 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.356 -6.982 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.840 -6.692 -7.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.341 -7.051 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.725 -5.448 -7.448 1.00 0.00 H new ATOM 326 N ASN A 25 9.790 -8.603 -0.892 1.00 0.00 N ATOM 327 CA ASN A 25 10.225 -9.933 -0.502 1.00 0.00 C ATOM 328 C ASN A 25 11.323 -10.407 -1.458 1.00 0.00 C ATOM 329 O ASN A 25 11.413 -9.933 -2.590 1.00 0.00 O ATOM 330 CB ASN A 25 9.072 -10.934 -0.574 1.00 0.00 C ATOM 331 CG ASN A 25 8.512 -11.227 0.820 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.204 -11.159 1.822 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.223 -11.554 0.827 1.00 0.00 N ATOM 0 H ASN A 25 8.976 -8.584 -1.506 1.00 0.00 H new ATOM 0 HA ASN A 25 10.592 -9.880 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.281 -10.538 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.418 -11.860 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.756 -11.767 1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.702 -11.592 -0.049 1.00 0.00 H new ATOM 339 N LYS A 26 12.129 -11.337 -0.968 1.00 0.00 N ATOM 340 CA LYS A 26 13.216 -11.880 -1.765 1.00 0.00 C ATOM 341 C LYS A 26 12.661 -12.385 -3.099 1.00 0.00 C ATOM 342 O LYS A 26 13.404 -12.525 -4.070 1.00 0.00 O ATOM 343 CB LYS A 26 13.980 -12.944 -0.974 1.00 0.00 C ATOM 344 CG LYS A 26 13.478 -14.349 -1.317 1.00 0.00 C ATOM 345 CD LYS A 26 12.041 -14.551 -0.834 1.00 0.00 C ATOM 346 CE LYS A 26 11.886 -15.893 -0.118 1.00 0.00 C ATOM 347 NZ LYS A 26 12.607 -15.876 1.175 1.00 0.00 N ATOM 0 H LYS A 26 12.051 -11.728 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 26 13.945 -11.103 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.045 -12.871 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.862 -12.763 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.528 -14.504 -2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 26 14.128 -15.094 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.763 -13.741 -0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 26 11.359 -14.507 -1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.830 -16.102 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.273 -16.695 -0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.210 -16.603 1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.615 -16.072 1.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.503 -14.941 1.618 1.00 0.00 H new ATOM 357 N LYS A 27 11.363 -12.646 -3.103 1.00 0.00 N ATOM 358 CA LYS A 27 10.701 -13.132 -4.302 1.00 0.00 C ATOM 359 C LYS A 27 10.427 -11.956 -5.241 1.00 0.00 C ATOM 360 O LYS A 27 10.421 -12.118 -6.460 1.00 0.00 O ATOM 361 CB LYS A 27 9.449 -13.931 -3.935 1.00 0.00 C ATOM 362 CG LYS A 27 9.793 -15.398 -3.665 1.00 0.00 C ATOM 363 CD LYS A 27 8.981 -16.327 -4.569 1.00 0.00 C ATOM 364 CE LYS A 27 9.606 -17.723 -4.622 1.00 0.00 C ATOM 365 NZ LYS A 27 8.571 -18.743 -4.907 1.00 0.00 N ATOM 0 H LYS A 27 10.751 -12.530 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 27 11.348 -13.825 -4.840 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.981 -13.495 -3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.722 -13.867 -4.745 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.858 -15.562 -3.831 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.593 -15.636 -2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.958 -16.396 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.930 -15.909 -5.574 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.377 -17.754 -5.392 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.094 -17.946 -3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.011 -19.685 -4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.849 -18.724 -4.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.124 -18.538 -5.824 1.00 0.00 H new ATOM 375 N GLY A 28 10.205 -10.797 -4.637 1.00 0.00 N ATOM 376 CA GLY A 28 9.931 -9.594 -5.404 1.00 0.00 C ATOM 377 C GLY A 28 8.507 -9.096 -5.152 1.00 0.00 C ATOM 378 O GLY A 28 7.948 -8.364 -5.968 1.00 0.00 O ATOM 0 H GLY A 28 10.209 -10.666 -3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.645 -8.816 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.067 -9.797 -6.466 1.00 0.00 H new ATOM 382 N LYS A 29 7.961 -9.512 -4.019 1.00 0.00 N ATOM 383 CA LYS A 29 6.612 -9.117 -3.649 1.00 0.00 C ATOM 384 C LYS A 29 6.681 -7.977 -2.631 1.00 0.00 C ATOM 385 O LYS A 29 7.525 -7.988 -1.736 1.00 0.00 O ATOM 386 CB LYS A 29 5.814 -10.328 -3.164 1.00 0.00 C ATOM 387 CG LYS A 29 5.681 -11.377 -4.271 1.00 0.00 C ATOM 388 CD LYS A 29 4.481 -11.075 -5.170 1.00 0.00 C ATOM 389 CE LYS A 29 4.188 -12.250 -6.106 1.00 0.00 C ATOM 390 NZ LYS A 29 3.214 -11.853 -7.147 1.00 0.00 N ATOM 0 H LYS A 29 8.428 -10.119 -3.345 1.00 0.00 H new ATOM 0 HA LYS A 29 6.074 -8.737 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.307 -10.769 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.824 -10.009 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.592 -11.397 -4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.568 -12.366 -3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.605 -10.867 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.678 -10.178 -5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.112 -12.589 -6.574 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.795 -13.090 -5.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.026 -12.662 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.327 -11.552 -6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.603 -11.066 -7.705 1.00 0.00 H new ATOM 400 N THR A 30 5.780 -7.020 -2.800 1.00 0.00 N ATOM 401 CA THR A 30 5.727 -5.875 -1.907 1.00 0.00 C ATOM 402 C THR A 30 4.969 -6.232 -0.627 1.00 0.00 C ATOM 403 O THR A 30 3.827 -6.686 -0.684 1.00 0.00 O ATOM 404 CB THR A 30 5.109 -4.706 -2.674 1.00 0.00 C ATOM 405 OG1 THR A 30 6.158 -4.255 -3.526 1.00 0.00 O ATOM 406 CG2 THR A 30 4.817 -3.503 -1.774 1.00 0.00 C ATOM 0 H THR A 30 5.081 -7.014 -3.542 1.00 0.00 H new ATOM 0 HA THR A 30 6.725 -5.578 -1.584 1.00 0.00 H new ATOM 0 HB THR A 30 4.186 -5.034 -3.152 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.842 -3.498 -4.062 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.379 -2.701 -2.369 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.119 -3.796 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.745 -3.154 -1.321 1.00 0.00 H new ATOM 414 N GLU A 31 5.635 -6.014 0.497 1.00 0.00 N ATOM 415 CA GLU A 31 5.038 -6.306 1.790 1.00 0.00 C ATOM 416 C GLU A 31 5.012 -5.048 2.660 1.00 0.00 C ATOM 417 O GLU A 31 6.013 -4.342 2.767 1.00 0.00 O ATOM 418 CB GLU A 31 5.782 -7.443 2.492 1.00 0.00 C ATOM 419 CG GLU A 31 5.371 -8.802 1.922 1.00 0.00 C ATOM 420 CD GLU A 31 5.953 -9.009 0.523 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.199 -8.998 0.419 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.140 -9.173 -0.412 1.00 0.00 O ATOM 0 H GLU A 31 6.582 -5.639 0.540 1.00 0.00 H new ATOM 0 HA GLU A 31 4.011 -6.633 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.857 -7.306 2.375 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.572 -7.414 3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.715 -9.597 2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.284 -8.869 1.881 1.00 0.00 H new ATOM 427 N TYR A 32 3.855 -4.806 3.259 1.00 0.00 N ATOM 428 CA TYR A 32 3.685 -3.645 4.116 1.00 0.00 C ATOM 429 C TYR A 32 3.471 -4.064 5.571 1.00 0.00 C ATOM 430 O TYR A 32 2.624 -4.910 5.859 1.00 0.00 O ATOM 431 CB TYR A 32 2.430 -2.930 3.613 1.00 0.00 C ATOM 432 CG TYR A 32 2.627 -2.175 2.297 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.039 -0.858 2.312 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.392 -2.811 1.096 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.225 -0.148 1.073 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.578 -2.101 -0.144 1.00 0.00 C ATOM 437 CZ TYR A 32 2.986 -0.805 -0.093 1.00 0.00 C ATOM 438 OH TYR A 32 3.162 -0.133 -1.264 1.00 0.00 O ATOM 0 H TYR A 32 3.027 -5.394 3.168 1.00 0.00 H new ATOM 0 HA TYR A 32 4.570 -3.010 4.082 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.634 -3.664 3.483 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.095 -2.227 4.376 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.222 -0.360 3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.069 -3.841 1.085 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.547 0.883 1.070 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.398 -2.587 -1.092 1.00 0.00 H new ATOM 0 HH TYR A 32 2.956 -0.727 -2.016 1.00 0.00 H new ATOM 447 N LEU A 33 4.252 -3.454 6.450 1.00 0.00 N ATOM 448 CA LEU A 33 4.159 -3.754 7.869 1.00 0.00 C ATOM 449 C LEU A 33 2.911 -3.082 8.447 1.00 0.00 C ATOM 450 O LEU A 33 2.861 -1.859 8.570 1.00 0.00 O ATOM 451 CB LEU A 33 5.454 -3.367 8.585 1.00 0.00 C ATOM 452 CG LEU A 33 5.455 -3.532 10.107 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.874 -4.949 10.504 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.328 -2.467 10.773 1.00 0.00 C ATOM 0 H LEU A 33 4.952 -2.753 6.207 1.00 0.00 H new ATOM 0 HA LEU A 33 4.045 -4.827 8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.266 -3.967 8.174 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.677 -2.326 8.352 1.00 0.00 H new ATOM 0 HG LEU A 33 4.437 -3.385 10.468 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.867 -5.040 11.590 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.176 -5.668 10.075 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.878 -5.150 10.130 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.311 -2.607 11.854 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.352 -2.558 10.411 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.943 -1.477 10.529 1.00 0.00 H new ATOM 465 N VAL A 34 1.935 -3.910 8.787 1.00 0.00 N ATOM 466 CA VAL A 34 0.692 -3.411 9.349 1.00 0.00 C ATOM 467 C VAL A 34 0.431 -4.099 10.690 1.00 0.00 C ATOM 468 O VAL A 34 0.744 -5.277 10.859 1.00 0.00 O ATOM 469 CB VAL A 34 -0.449 -3.603 8.346 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.195 -4.817 7.451 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.795 -3.723 9.066 1.00 0.00 C ATOM 0 H VAL A 34 1.980 -4.924 8.684 1.00 0.00 H new ATOM 0 HA VAL A 34 0.762 -2.340 9.542 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.487 -2.720 7.708 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.021 -4.930 6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.734 -4.674 6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.117 -5.713 8.067 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.589 -3.859 8.332 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.772 -4.580 9.739 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.983 -2.816 9.640 1.00 0.00 H new ATOM 481 N ARG A 35 -0.141 -3.335 11.609 1.00 0.00 N ATOM 482 CA ARG A 35 -0.446 -3.857 12.931 1.00 0.00 C ATOM 483 C ARG A 35 -1.834 -4.501 12.938 1.00 0.00 C ATOM 484 O ARG A 35 -2.571 -4.411 11.956 1.00 0.00 O ATOM 485 CB ARG A 35 -0.401 -2.748 13.984 1.00 0.00 C ATOM 486 CG ARG A 35 0.922 -2.776 14.752 1.00 0.00 C ATOM 487 CD ARG A 35 0.705 -2.441 16.230 1.00 0.00 C ATOM 488 NE ARG A 35 1.590 -1.325 16.630 1.00 0.00 N ATOM 489 CZ ARG A 35 1.359 -0.523 17.678 1.00 0.00 C ATOM 490 NH1 ARG A 35 0.270 -0.708 18.437 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.217 0.464 17.968 1.00 0.00 N ATOM 0 H ARG A 35 -0.401 -2.359 11.465 1.00 0.00 H new ATOM 0 HA ARG A 35 0.308 -4.605 13.175 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.526 -1.778 13.502 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.232 -2.867 14.679 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.378 -3.762 14.662 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.618 -2.062 14.312 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.337 -2.169 16.401 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.911 -3.318 16.844 1.00 0.00 H new ATOM 0 HE ARG A 35 2.428 -1.156 16.073 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.383 -1.460 18.217 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.095 -0.097 19.235 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.046 0.605 17.391 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.041 1.075 18.766 1.00 0.00 H new ATOM 502 N TRP A 36 -2.150 -5.139 14.056 1.00 0.00 N ATOM 503 CA TRP A 36 -3.435 -5.799 14.204 1.00 0.00 C ATOM 504 C TRP A 36 -3.677 -6.035 15.697 1.00 0.00 C ATOM 505 O TRP A 36 -2.735 -6.042 16.488 1.00 0.00 O ATOM 506 CB TRP A 36 -3.490 -7.085 13.379 1.00 0.00 C ATOM 507 CG TRP A 36 -2.740 -7.004 12.048 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.418 -7.075 11.840 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.325 -6.831 10.739 1.00 0.00 C ATOM 510 NE1 TRP A 36 -1.110 -6.961 10.500 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.306 -6.808 9.810 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.672 -6.699 10.356 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.526 -6.655 8.435 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.874 -6.546 8.979 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.859 -6.520 8.030 1.00 0.00 C ATOM 0 H TRP A 36 -1.537 -5.212 14.868 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.237 -5.171 13.816 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -3.074 -7.901 13.970 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.533 -7.334 13.182 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.686 -7.205 12.623 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -0.176 -6.985 10.091 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.485 -6.714 11.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.711 -6.642 7.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.890 -6.441 8.630 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -4.098 -6.396 6.984 1.00 0.00 H new ATOM 525 N LYS A 37 -4.944 -6.223 16.036 1.00 0.00 N ATOM 526 CA LYS A 37 -5.320 -6.459 17.420 1.00 0.00 C ATOM 527 C LYS A 37 -4.659 -7.749 17.910 1.00 0.00 C ATOM 528 O LYS A 37 -4.571 -8.726 17.169 1.00 0.00 O ATOM 529 CB LYS A 37 -6.843 -6.454 17.568 1.00 0.00 C ATOM 530 CG LYS A 37 -7.322 -5.170 18.251 1.00 0.00 C ATOM 531 CD LYS A 37 -8.785 -5.293 18.683 1.00 0.00 C ATOM 532 CE LYS A 37 -9.173 -4.157 19.632 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.468 -4.299 20.925 1.00 0.00 N ATOM 0 H LYS A 37 -5.723 -6.217 15.377 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.957 -5.652 18.057 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.308 -6.543 16.586 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.159 -7.320 18.150 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.698 -4.962 19.120 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.210 -4.327 17.569 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.430 -5.274 17.805 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.943 -6.253 19.175 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.926 -3.197 19.180 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.251 -4.164 19.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.969 -3.754 21.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.442 -5.302 21.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.496 -3.940 20.832 1.00 0.00 H new ATOM 543 N GLY A 38 -4.212 -7.710 19.157 1.00 0.00 N ATOM 544 CA GLY A 38 -3.562 -8.862 19.756 1.00 0.00 C ATOM 545 C GLY A 38 -2.053 -8.833 19.506 1.00 0.00 C ATOM 546 O GLY A 38 -1.267 -9.186 20.383 1.00 0.00 O ATOM 0 H GLY A 38 -4.288 -6.897 19.769 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.756 -8.876 20.828 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.985 -9.778 19.343 1.00 0.00 H new ATOM 550 N TYR A 39 -1.694 -8.408 18.303 1.00 0.00 N ATOM 551 CA TYR A 39 -0.294 -8.327 17.926 1.00 0.00 C ATOM 552 C TYR A 39 0.341 -7.036 18.445 1.00 0.00 C ATOM 553 O TYR A 39 -0.007 -5.945 17.997 1.00 0.00 O ATOM 554 CB TYR A 39 -0.268 -8.314 16.396 1.00 0.00 C ATOM 555 CG TYR A 39 -0.460 -9.691 15.758 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.593 -10.581 15.709 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.687 -10.043 15.232 1.00 0.00 C ATOM 558 CE1 TYR A 39 0.413 -11.878 15.108 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.867 -11.340 14.632 1.00 0.00 C ATOM 560 CZ TYR A 39 -0.808 -12.193 14.600 1.00 0.00 C ATOM 561 OH TYR A 39 -0.978 -13.418 14.033 1.00 0.00 O ATOM 0 H TYR A 39 -2.349 -8.116 17.577 1.00 0.00 H new ATOM 0 HA TYR A 39 0.264 -9.163 18.347 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.050 -7.646 16.035 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.684 -7.900 16.063 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.552 -10.305 16.121 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.511 -9.346 15.270 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.229 -12.584 15.062 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.821 -11.629 14.217 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.900 -13.506 13.714 1.00 0.00 H new ATOM 570 N ASP A 40 1.262 -7.203 19.383 1.00 0.00 N ATOM 571 CA ASP A 40 1.948 -6.064 19.969 1.00 0.00 C ATOM 572 C ASP A 40 2.711 -5.315 18.874 1.00 0.00 C ATOM 573 O ASP A 40 2.678 -5.710 17.710 1.00 0.00 O ATOM 574 CB ASP A 40 2.959 -6.514 21.026 1.00 0.00 C ATOM 575 CG ASP A 40 2.347 -7.023 22.331 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.228 -6.565 22.651 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.010 -7.860 22.981 1.00 0.00 O ATOM 0 H ASP A 40 1.549 -8.110 19.752 1.00 0.00 H new ATOM 0 HA ASP A 40 1.200 -5.423 20.435 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.579 -7.303 20.601 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.620 -5.678 21.254 1.00 0.00 H new ATOM 581 N SER A 41 3.379 -4.248 19.286 1.00 0.00 N ATOM 582 CA SER A 41 4.149 -3.441 18.356 1.00 0.00 C ATOM 583 C SER A 41 5.253 -4.286 17.718 1.00 0.00 C ATOM 584 O SER A 41 5.505 -4.183 16.519 1.00 0.00 O ATOM 585 CB SER A 41 4.750 -2.218 19.052 1.00 0.00 C ATOM 586 OG SER A 41 5.337 -2.554 20.307 1.00 0.00 O ATOM 0 H SER A 41 3.403 -3.923 20.253 1.00 0.00 H new ATOM 0 HA SER A 41 3.476 -3.086 17.575 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.505 -1.768 18.407 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.973 -1.469 19.204 1.00 0.00 H new ATOM 0 HG SER A 41 5.711 -1.748 20.720 1.00 0.00 H new ATOM 591 N GLU A 42 5.883 -5.103 18.550 1.00 0.00 N ATOM 592 CA GLU A 42 6.956 -5.965 18.083 1.00 0.00 C ATOM 593 C GLU A 42 6.387 -7.294 17.582 1.00 0.00 C ATOM 594 O GLU A 42 7.136 -8.235 17.323 1.00 0.00 O ATOM 595 CB GLU A 42 7.995 -6.193 19.183 1.00 0.00 C ATOM 596 CG GLU A 42 8.973 -5.019 19.264 1.00 0.00 C ATOM 597 CD GLU A 42 10.118 -5.190 18.264 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.517 -6.355 18.052 1.00 0.00 O ATOM 599 OE2 GLU A 42 10.569 -4.151 17.735 1.00 0.00 O ATOM 0 H GLU A 42 5.671 -5.186 19.544 1.00 0.00 H new ATOM 0 HA GLU A 42 7.459 -5.470 17.252 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.493 -6.320 20.142 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.543 -7.115 18.986 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.445 -4.087 19.062 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.376 -4.945 20.274 1.00 0.00 H new ATOM 604 N ASP A 43 5.068 -7.329 17.460 1.00 0.00 N ATOM 605 CA ASP A 43 4.391 -8.528 16.994 1.00 0.00 C ATOM 606 C ASP A 43 3.854 -8.288 15.582 1.00 0.00 C ATOM 607 O ASP A 43 3.487 -9.232 14.885 1.00 0.00 O ATOM 608 CB ASP A 43 3.206 -8.876 17.898 1.00 0.00 C ATOM 609 CG ASP A 43 3.165 -10.329 18.376 1.00 0.00 C ATOM 610 OD1 ASP A 43 3.758 -11.175 17.674 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.541 -10.560 19.435 1.00 0.00 O ATOM 0 H ASP A 43 4.450 -6.547 17.676 1.00 0.00 H new ATOM 0 HA ASP A 43 5.108 -9.349 17.007 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.229 -8.222 18.770 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.282 -8.659 17.361 1.00 0.00 H new ATOM 615 N ASP A 44 3.827 -7.019 15.200 1.00 0.00 N ATOM 616 CA ASP A 44 3.341 -6.643 13.884 1.00 0.00 C ATOM 617 C ASP A 44 3.842 -7.656 12.853 1.00 0.00 C ATOM 618 O ASP A 44 4.929 -8.215 13.002 1.00 0.00 O ATOM 619 CB ASP A 44 3.857 -5.262 13.479 1.00 0.00 C ATOM 620 CG ASP A 44 5.269 -4.932 13.965 1.00 0.00 C ATOM 621 OD1 ASP A 44 5.926 -5.864 14.479 1.00 0.00 O ATOM 622 OD2 ASP A 44 5.662 -3.755 13.813 1.00 0.00 O ATOM 0 H ASP A 44 4.134 -6.238 15.780 1.00 0.00 H new ATOM 0 HA ASP A 44 2.252 -6.624 13.920 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.836 -5.187 12.392 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.171 -4.507 13.863 1.00 0.00 H new ATOM 626 N THR A 45 3.027 -7.863 11.828 1.00 0.00 N ATOM 627 CA THR A 45 3.375 -8.799 10.773 1.00 0.00 C ATOM 628 C THR A 45 3.592 -8.057 9.452 1.00 0.00 C ATOM 629 O THR A 45 3.441 -6.838 9.389 1.00 0.00 O ATOM 630 CB THR A 45 2.275 -9.860 10.700 1.00 0.00 C ATOM 631 OG1 THR A 45 1.152 -9.159 10.172 1.00 0.00 O ATOM 632 CG2 THR A 45 1.810 -10.319 12.083 1.00 0.00 C ATOM 0 H THR A 45 2.127 -7.398 11.706 1.00 0.00 H new ATOM 0 HA THR A 45 4.318 -9.302 10.986 1.00 0.00 H new ATOM 0 HB THR A 45 2.637 -10.719 10.136 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.392 -9.773 10.090 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.029 -11.072 11.973 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.652 -10.747 12.627 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.417 -9.466 12.636 1.00 0.00 H new ATOM 640 N TRP A 46 3.942 -8.823 8.430 1.00 0.00 N ATOM 641 CA TRP A 46 4.181 -8.254 7.114 1.00 0.00 C ATOM 642 C TRP A 46 3.167 -8.863 6.145 1.00 0.00 C ATOM 643 O TRP A 46 3.133 -10.079 5.959 1.00 0.00 O ATOM 644 CB TRP A 46 5.631 -8.471 6.679 1.00 0.00 C ATOM 645 CG TRP A 46 6.637 -7.562 7.388 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.166 -7.713 8.610 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.217 -6.350 6.865 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.041 -6.690 8.912 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.074 -5.834 7.817 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.026 -5.708 5.629 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.805 -4.655 7.632 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.764 -4.531 5.459 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.631 -3.999 6.408 1.00 0.00 C ATOM 0 H TRP A 46 4.066 -9.834 8.486 1.00 0.00 H new ATOM 0 HA TRP A 46 4.041 -7.173 7.129 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.903 -9.510 6.864 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.705 -8.308 5.604 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.936 -8.533 9.275 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.567 -6.582 9.779 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.361 -6.093 4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.468 -4.272 8.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.653 -3.999 4.526 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.167 -3.084 6.201 1.00 0.00 H new ATOM 663 N GLU A 47 2.366 -7.991 5.551 1.00 0.00 N ATOM 664 CA GLU A 47 1.353 -8.428 4.604 1.00 0.00 C ATOM 665 C GLU A 47 1.617 -7.818 3.226 1.00 0.00 C ATOM 666 O GLU A 47 1.954 -6.639 3.119 1.00 0.00 O ATOM 667 CB GLU A 47 -0.050 -8.076 5.100 1.00 0.00 C ATOM 668 CG GLU A 47 -0.364 -8.795 6.414 1.00 0.00 C ATOM 669 CD GLU A 47 -0.027 -10.284 6.317 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.699 -10.967 5.515 1.00 0.00 O ATOM 671 OE2 GLU A 47 0.895 -10.705 7.048 1.00 0.00 O ATOM 0 H GLU A 47 2.398 -6.983 5.707 1.00 0.00 H new ATOM 0 HA GLU A 47 1.409 -9.513 4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.129 -6.998 5.243 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.786 -8.352 4.345 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.205 -8.342 7.226 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.419 -8.672 6.657 1.00 0.00 H new ATOM 676 N PRO A 48 1.450 -8.669 2.179 1.00 0.00 N ATOM 677 CA PRO A 48 1.666 -8.226 0.812 1.00 0.00 C ATOM 678 C PRO A 48 0.508 -7.351 0.329 1.00 0.00 C ATOM 679 O PRO A 48 -0.656 -7.671 0.565 1.00 0.00 O ATOM 680 CB PRO A 48 1.821 -9.504 0.004 1.00 0.00 C ATOM 681 CG PRO A 48 1.227 -10.613 0.858 1.00 0.00 C ATOM 682 CD PRO A 48 1.052 -10.071 2.267 1.00 0.00 C ATOM 0 HA PRO A 48 2.549 -7.596 0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.302 -9.427 -0.952 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.870 -9.701 -0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.269 -10.937 0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.882 -11.484 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.020 -10.169 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.672 -10.614 2.980 1.00 0.00 H new ATOM 687 N GLU A 49 0.868 -6.263 -0.336 1.00 0.00 N ATOM 688 CA GLU A 49 -0.127 -5.339 -0.853 1.00 0.00 C ATOM 689 C GLU A 49 -1.319 -6.108 -1.426 1.00 0.00 C ATOM 690 O GLU A 49 -2.448 -5.621 -1.397 1.00 0.00 O ATOM 691 CB GLU A 49 0.482 -4.410 -1.904 1.00 0.00 C ATOM 692 CG GLU A 49 -0.199 -3.039 -1.886 1.00 0.00 C ATOM 693 CD GLU A 49 -0.987 -2.801 -3.176 1.00 0.00 C ATOM 694 OE1 GLU A 49 -0.332 -2.470 -4.187 1.00 0.00 O ATOM 695 OE2 GLU A 49 -2.226 -2.955 -3.121 1.00 0.00 O ATOM 0 H GLU A 49 1.835 -6.001 -0.529 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.482 -4.719 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.549 -4.292 -1.716 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.380 -4.858 -2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.869 -2.973 -1.029 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.551 -2.258 -1.765 1.00 0.00 H new ATOM 700 N GLN A 50 -1.026 -7.296 -1.934 1.00 0.00 N ATOM 701 CA GLN A 50 -2.060 -8.138 -2.512 1.00 0.00 C ATOM 702 C GLN A 50 -3.120 -8.476 -1.462 1.00 0.00 C ATOM 703 O GLN A 50 -4.315 -8.340 -1.715 1.00 0.00 O ATOM 704 CB GLN A 50 -1.458 -9.410 -3.114 1.00 0.00 C ATOM 705 CG GLN A 50 -2.549 -10.306 -3.704 1.00 0.00 C ATOM 706 CD GLN A 50 -2.061 -10.997 -4.979 1.00 0.00 C ATOM 707 OE1 GLN A 50 -2.080 -10.439 -6.063 1.00 0.00 O ATOM 708 NE2 GLN A 50 -1.626 -12.240 -4.788 1.00 0.00 N ATOM 0 H GLN A 50 -0.088 -7.696 -1.957 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.541 -7.586 -3.319 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.741 -9.145 -3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.910 -9.956 -2.346 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.845 -11.056 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.434 -9.710 -3.925 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.638 -12.646 -3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.281 -12.786 -5.577 1.00 0.00 H new ATOM 715 N HIS A 51 -2.642 -8.911 -0.305 1.00 0.00 N ATOM 716 CA HIS A 51 -3.534 -9.269 0.786 1.00 0.00 C ATOM 717 C HIS A 51 -4.215 -8.010 1.327 1.00 0.00 C ATOM 718 O HIS A 51 -5.303 -8.085 1.895 1.00 0.00 O ATOM 719 CB HIS A 51 -2.783 -10.048 1.867 1.00 0.00 C ATOM 720 CG HIS A 51 -2.227 -11.371 1.398 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.973 -11.836 0.140 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -1.870 -12.386 2.268 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.485 -13.067 0.238 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.421 -13.410 1.557 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.649 -9.024 -0.099 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.316 -9.933 0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.964 -9.433 2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.456 -10.226 2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.945 -12.350 3.345 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.188 -13.694 -0.590 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.086 -14.298 1.930 1.00 0.00 H new ATOM 731 N LEU A 52 -3.547 -6.883 1.129 1.00 0.00 N ATOM 732 CA LEU A 52 -4.075 -5.611 1.590 1.00 0.00 C ATOM 733 C LEU A 52 -5.022 -5.043 0.532 1.00 0.00 C ATOM 734 O LEU A 52 -4.692 -4.070 -0.144 1.00 0.00 O ATOM 735 CB LEU A 52 -2.934 -4.663 1.967 1.00 0.00 C ATOM 736 CG LEU A 52 -2.078 -5.084 3.162 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.696 -4.430 3.106 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.797 -4.793 4.482 1.00 0.00 C ATOM 0 H LEU A 52 -2.645 -6.825 0.656 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.659 -5.748 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.282 -4.549 1.101 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.359 -3.681 2.178 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.926 -6.162 3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.108 -4.747 3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.188 -4.731 2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.806 -3.346 3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.166 -5.102 5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.001 -3.725 4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.736 -5.345 4.514 1.00 0.00 H new ATOM 749 N VAL A 53 -6.181 -5.675 0.421 1.00 0.00 N ATOM 750 CA VAL A 53 -7.180 -5.245 -0.544 1.00 0.00 C ATOM 751 C VAL A 53 -8.108 -4.221 0.112 1.00 0.00 C ATOM 752 O VAL A 53 -8.594 -4.440 1.220 1.00 0.00 O ATOM 753 CB VAL A 53 -7.926 -6.460 -1.100 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.093 -6.024 -1.989 1.00 0.00 C ATOM 755 CG2 VAL A 53 -6.975 -7.387 -1.859 1.00 0.00 C ATOM 0 H VAL A 53 -6.451 -6.482 0.983 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.705 -4.755 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.335 -7.018 -0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.608 -6.905 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.790 -5.422 -1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.714 -5.434 -2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.531 -8.242 -2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.524 -6.844 -2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.192 -7.736 -1.185 1.00 0.00 H new ATOM 765 N ASN A 54 -8.326 -3.126 -0.602 1.00 0.00 N ATOM 766 CA ASN A 54 -9.188 -2.068 -0.103 1.00 0.00 C ATOM 767 C ASN A 54 -8.494 -1.357 1.061 1.00 0.00 C ATOM 768 O ASN A 54 -9.151 -0.723 1.885 1.00 0.00 O ATOM 769 CB ASN A 54 -10.513 -2.633 0.410 1.00 0.00 C ATOM 770 CG ASN A 54 -11.696 -2.048 -0.364 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.097 -0.912 -0.170 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.229 -2.884 -1.250 1.00 0.00 N ATOM 0 H ASN A 54 -7.921 -2.949 -1.521 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.384 -1.378 -0.924 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.511 -3.719 0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.622 -2.408 1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.023 -2.587 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.844 -3.822 -1.362 1.00 0.00 H new ATOM 778 N CYS A 55 -7.176 -1.486 1.091 1.00 0.00 N ATOM 779 CA CYS A 55 -6.387 -0.865 2.140 1.00 0.00 C ATOM 780 C CYS A 55 -5.488 0.196 1.500 1.00 0.00 C ATOM 781 O CYS A 55 -4.718 0.862 2.192 1.00 0.00 O ATOM 782 CB CYS A 55 -5.579 -1.897 2.928 1.00 0.00 C ATOM 783 SG CYS A 55 -6.710 -3.035 3.810 1.00 0.00 S ATOM 0 H CYS A 55 -6.635 -2.012 0.405 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.050 -0.391 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.936 -2.461 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.927 -1.393 3.642 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.496 -3.616 2.953 1.00 0.00 H new ATOM 788 N GLU A 56 -5.615 0.320 0.187 1.00 0.00 N ATOM 789 CA GLU A 56 -4.823 1.287 -0.554 1.00 0.00 C ATOM 790 C GLU A 56 -4.701 2.590 0.239 1.00 0.00 C ATOM 791 O GLU A 56 -3.608 3.136 0.377 1.00 0.00 O ATOM 792 CB GLU A 56 -5.423 1.541 -1.938 1.00 0.00 C ATOM 793 CG GLU A 56 -4.830 0.587 -2.976 1.00 0.00 C ATOM 794 CD GLU A 56 -5.887 -0.395 -3.484 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.517 -1.048 -2.624 1.00 0.00 O ATOM 796 OE2 GLU A 56 -6.043 -0.471 -4.722 1.00 0.00 O ATOM 0 H GLU A 56 -6.255 -0.233 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.823 0.877 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.505 1.414 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.234 2.572 -2.237 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.427 1.158 -3.812 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.998 0.037 -2.536 1.00 0.00 H new ATOM 801 N GLU A 57 -5.838 3.050 0.739 1.00 0.00 N ATOM 802 CA GLU A 57 -5.872 4.280 1.514 1.00 0.00 C ATOM 803 C GLU A 57 -4.683 4.334 2.476 1.00 0.00 C ATOM 804 O GLU A 57 -3.781 5.153 2.307 1.00 0.00 O ATOM 805 CB GLU A 57 -7.195 4.414 2.270 1.00 0.00 C ATOM 806 CG GLU A 57 -7.789 5.813 2.091 1.00 0.00 C ATOM 807 CD GLU A 57 -8.913 6.065 3.098 1.00 0.00 C ATOM 808 OE1 GLU A 57 -8.732 5.656 4.265 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.928 6.661 2.678 1.00 0.00 O ATOM 0 H GLU A 57 -6.743 2.594 0.623 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.797 5.123 0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.901 3.666 1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.034 4.216 3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.008 6.562 2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -8.173 5.922 1.077 1.00 0.00 H new ATOM 814 N TYR A 58 -4.720 3.451 3.462 1.00 0.00 N ATOM 815 CA TYR A 58 -3.658 3.388 4.450 1.00 0.00 C ATOM 816 C TYR A 58 -2.283 3.452 3.782 1.00 0.00 C ATOM 817 O TYR A 58 -1.511 4.377 4.028 1.00 0.00 O ATOM 818 CB TYR A 58 -3.810 2.034 5.148 1.00 0.00 C ATOM 819 CG TYR A 58 -5.143 1.856 5.876 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.546 2.783 6.816 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.944 0.768 5.593 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.802 2.615 7.501 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.200 0.600 6.278 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.566 1.531 7.198 1.00 0.00 C ATOM 825 OH TYR A 58 -8.751 1.373 7.846 1.00 0.00 O ATOM 0 H TYR A 58 -5.470 2.773 3.598 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.729 4.226 5.143 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.703 1.241 4.408 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.997 1.913 5.864 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.920 3.634 7.038 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.629 0.042 4.858 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.130 3.333 8.238 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.836 -0.246 6.065 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.191 0.557 7.529 1.00 0.00 H new ATOM 834 N ILE A 59 -2.017 2.455 2.950 1.00 0.00 N ATOM 835 CA ILE A 59 -0.750 2.387 2.243 1.00 0.00 C ATOM 836 C ILE A 59 -0.442 3.751 1.623 1.00 0.00 C ATOM 837 O ILE A 59 0.627 4.314 1.851 1.00 0.00 O ATOM 838 CB ILE A 59 -0.761 1.239 1.232 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.952 -0.108 1.933 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.500 1.260 0.365 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.640 -1.115 1.009 1.00 0.00 C ATOM 0 H ILE A 59 -2.658 1.687 2.750 1.00 0.00 H new ATOM 0 HA ILE A 59 0.061 2.162 2.936 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.613 1.379 0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.016 -0.499 2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.548 0.029 2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.467 0.434 -0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.552 2.204 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.380 1.158 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.763 -2.063 1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.618 -0.732 0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.030 -1.268 0.119 1.00 0.00 H new ATOM 852 N HIS A 60 -1.400 4.243 0.850 1.00 0.00 N ATOM 853 CA HIS A 60 -1.244 5.530 0.195 1.00 0.00 C ATOM 854 C HIS A 60 -0.737 6.563 1.204 1.00 0.00 C ATOM 855 O HIS A 60 0.309 7.176 0.996 1.00 0.00 O ATOM 856 CB HIS A 60 -2.549 5.955 -0.483 1.00 0.00 C ATOM 857 CG HIS A 60 -2.684 5.478 -1.910 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.109 4.284 -2.414 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.359 6.268 -2.998 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.050 4.342 -3.738 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.585 5.572 -4.103 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.286 3.773 0.663 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.499 5.451 -0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.389 5.574 0.098 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.618 7.043 -0.466 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.985 7.280 -2.954 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.325 3.547 -4.415 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.437 5.898 -5.058 1.00 0.00 H new ATOM 868 N ASP A 61 -1.502 6.722 2.274 1.00 0.00 N ATOM 869 CA ASP A 61 -1.143 7.669 3.315 1.00 0.00 C ATOM 870 C ASP A 61 0.275 7.369 3.804 1.00 0.00 C ATOM 871 O ASP A 61 1.109 8.270 3.892 1.00 0.00 O ATOM 872 CB ASP A 61 -2.089 7.555 4.513 1.00 0.00 C ATOM 873 CG ASP A 61 -1.903 8.629 5.587 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.396 9.712 5.226 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.274 8.341 6.746 1.00 0.00 O ATOM 0 H ASP A 61 -2.369 6.211 2.442 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.210 8.673 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.116 7.598 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.954 6.576 4.972 1.00 0.00 H new ATOM 879 N PHE A 62 0.506 6.101 4.110 1.00 0.00 N ATOM 880 CA PHE A 62 1.810 5.671 4.588 1.00 0.00 C ATOM 881 C PHE A 62 2.904 6.011 3.574 1.00 0.00 C ATOM 882 O PHE A 62 3.998 6.429 3.952 1.00 0.00 O ATOM 883 CB PHE A 62 1.744 4.153 4.760 1.00 0.00 C ATOM 884 CG PHE A 62 3.112 3.467 4.759 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.829 3.379 5.912 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.610 2.946 3.606 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.099 2.742 5.910 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.880 2.309 3.604 1.00 0.00 C ATOM 889 CZ PHE A 62 5.597 2.221 4.757 1.00 0.00 C ATOM 0 H PHE A 62 -0.188 5.357 4.036 1.00 0.00 H new ATOM 0 HA PHE A 62 2.049 6.176 5.524 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.235 3.925 5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.137 3.733 3.958 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.433 3.793 6.828 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.040 3.016 2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.669 2.672 6.825 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.276 1.895 2.688 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.562 1.737 4.756 1.00 0.00 H new ATOM 898 N ASN A 63 2.573 5.817 2.305 1.00 0.00 N ATOM 899 CA ASN A 63 3.514 6.098 1.235 1.00 0.00 C ATOM 900 C ASN A 63 3.843 7.592 1.229 1.00 0.00 C ATOM 901 O ASN A 63 5.008 7.974 1.131 1.00 0.00 O ATOM 902 CB ASN A 63 2.919 5.739 -0.129 1.00 0.00 C ATOM 903 CG ASN A 63 3.641 4.539 -0.743 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.641 4.667 -1.429 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.079 3.367 -0.461 1.00 0.00 N ATOM 0 H ASN A 63 1.666 5.469 1.995 1.00 0.00 H new ATOM 0 HA ASN A 63 4.409 5.500 1.407 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.858 5.513 -0.019 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.994 6.595 -0.799 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.485 2.506 -0.826 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.242 3.330 0.120 1.00 0.00 H new ATOM 911 N ARG A 64 2.796 8.396 1.335 1.00 0.00 N ATOM 912 CA ARG A 64 2.958 9.840 1.344 1.00 0.00 C ATOM 913 C ARG A 64 3.997 10.251 2.391 1.00 0.00 C ATOM 914 O ARG A 64 4.898 11.036 2.101 1.00 0.00 O ATOM 915 CB ARG A 64 1.634 10.543 1.646 1.00 0.00 C ATOM 916 CG ARG A 64 0.536 10.080 0.687 1.00 0.00 C ATOM 917 CD ARG A 64 0.091 11.221 -0.229 1.00 0.00 C ATOM 918 NE ARG A 64 -1.383 11.360 -0.186 1.00 0.00 N ATOM 919 CZ ARG A 64 -2.234 10.508 -0.772 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.766 9.451 -1.450 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.555 10.712 -0.681 1.00 0.00 N ATOM 0 H ARG A 64 1.831 8.075 1.415 1.00 0.00 H new ATOM 0 HA ARG A 64 3.297 10.141 0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.335 10.337 2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.764 11.622 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.901 9.247 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.318 9.712 1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.562 12.153 0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.416 11.026 -1.251 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.774 12.154 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.761 9.295 -1.520 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.415 8.803 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.913 11.516 -0.165 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.203 10.063 -1.127 1.00 0.00 H new ATOM 932 N ARG A 65 3.834 9.702 3.585 1.00 0.00 N ATOM 933 CA ARG A 65 4.746 10.001 4.676 1.00 0.00 C ATOM 934 C ARG A 65 6.194 9.785 4.233 1.00 0.00 C ATOM 935 O ARG A 65 7.007 10.707 4.282 1.00 0.00 O ATOM 936 CB ARG A 65 4.456 9.121 5.894 1.00 0.00 C ATOM 937 CG ARG A 65 3.639 9.884 6.939 1.00 0.00 C ATOM 938 CD ARG A 65 4.484 10.971 7.607 1.00 0.00 C ATOM 939 NE ARG A 65 5.292 10.384 8.699 1.00 0.00 N ATOM 940 CZ ARG A 65 5.952 11.105 9.616 1.00 0.00 C ATOM 941 NH1 ARG A 65 5.904 12.444 9.577 1.00 0.00 N ATOM 942 NH2 ARG A 65 6.662 10.487 10.570 1.00 0.00 N ATOM 0 H ARG A 65 3.084 9.052 3.821 1.00 0.00 H new ATOM 0 HA ARG A 65 4.599 11.045 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.912 8.229 5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.394 8.784 6.335 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.767 10.335 6.466 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.269 9.190 7.694 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.138 11.439 6.871 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.837 11.754 8.003 1.00 0.00 H new ATOM 0 HE ARG A 65 5.350 9.367 8.757 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.365 12.914 8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.406 12.993 10.275 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.700 9.468 10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.164 11.036 11.268 1.00 0.00 H new