USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 492 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 47 THR OG1 : rot -78:sc= 0.453 USER MOD Set 1.2: A 49 MET CE :methyl -157:sc= -0.197 (180deg=-0.738) USER MOD Set 2.1: A 14 SER OG : rot -180:sc= 1.23 USER MOD Set 2.2: A 51 LYS NZ :NH3+ 166:sc= -0.633 (180deg=-1.13) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.345 K(o=0.34,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 127:sc= 0.0494 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 CYS SG : rot -107:sc= -0.58! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.874 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 172:sc= 0.534 (180deg=0.304) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 60 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0297) USER MOD Single : A 63 GLN : amide:sc= -0.808 K(o=-0.81,f=-1.8!) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -2.618 6.679 9.225 1.00 74.54 N ATOM 209 CA CYS A 13 -2.688 5.239 8.977 1.00 52.53 C ATOM 210 C CYS A 13 -4.144 4.767 9.083 1.00 10.41 C ATOM 211 O CYS A 13 -4.756 4.876 10.150 1.00 42.14 O ATOM 212 CB CYS A 13 -1.786 4.482 9.972 1.00 21.44 C ATOM 213 SG CYS A 13 -1.586 2.708 9.609 1.00 44.33 S ATOM 0 HA CYS A 13 -2.328 5.028 7.970 1.00 52.53 H new ATOM 0 HB2 CYS A 13 -0.802 4.951 9.981 1.00 21.44 H new ATOM 0 HB3 CYS A 13 -2.200 4.591 10.974 1.00 21.44 H new ATOM 218 N SER A 14 -4.693 4.293 7.947 1.00 62.54 N ATOM 219 CA SER A 14 -6.051 3.709 7.847 1.00 34.43 C ATOM 220 C SER A 14 -6.284 2.594 8.893 1.00 42.12 C ATOM 221 O SER A 14 -7.408 2.397 9.370 1.00 23.21 O ATOM 222 CB SER A 14 -6.264 3.162 6.408 1.00 53.42 C ATOM 223 OG SER A 14 -7.517 2.499 6.265 1.00 63.00 O ATOM 0 H SER A 14 -4.198 4.304 7.055 1.00 62.54 H new ATOM 0 HA SER A 14 -6.778 4.494 8.057 1.00 34.43 H new ATOM 0 HB2 SER A 14 -6.207 3.985 5.696 1.00 53.42 H new ATOM 0 HB3 SER A 14 -5.459 2.470 6.161 1.00 53.42 H new ATOM 0 HG SER A 14 -7.610 2.171 5.346 1.00 63.00 H new ATOM 229 N GLY A 15 -5.205 1.875 9.228 1.00 53.32 N ATOM 230 CA GLY A 15 -5.229 0.838 10.250 1.00 14.32 C ATOM 231 C GLY A 15 -4.110 -0.164 10.045 1.00 40.15 C ATOM 232 O GLY A 15 -3.221 0.042 9.211 1.00 70.44 O ATOM 0 H GLY A 15 -4.291 2.002 8.793 1.00 53.32 H new ATOM 0 HA2 GLY A 15 -5.136 1.294 11.236 1.00 14.32 H new ATOM 0 HA3 GLY A 15 -6.190 0.323 10.226 1.00 14.32 H new ATOM 236 N VAL A 16 -4.163 -1.266 10.794 1.00 70.23 N ATOM 237 CA VAL A 16 -3.224 -2.388 10.654 1.00 64.12 C ATOM 238 C VAL A 16 -3.945 -3.536 9.937 1.00 72.44 C ATOM 239 O VAL A 16 -5.061 -3.895 10.320 1.00 41.21 O ATOM 240 CB VAL A 16 -2.701 -2.887 12.060 1.00 40.14 C ATOM 241 CG1 VAL A 16 -1.704 -4.064 11.921 1.00 52.11 C ATOM 242 CG2 VAL A 16 -2.078 -1.727 12.871 1.00 64.42 C ATOM 0 H VAL A 16 -4.863 -1.410 11.522 1.00 70.23 H new ATOM 0 HA VAL A 16 -2.360 -2.054 10.080 1.00 64.12 H new ATOM 0 HB VAL A 16 -3.567 -3.257 12.610 1.00 40.14 H new ATOM 0 HG11 VAL A 16 -1.369 -4.376 12.910 1.00 52.11 H new ATOM 0 HG12 VAL A 16 -2.195 -4.900 11.424 1.00 52.11 H new ATOM 0 HG13 VAL A 16 -0.845 -3.745 11.331 1.00 52.11 H new ATOM 0 HG21 VAL A 16 -1.728 -2.102 13.833 1.00 64.42 H new ATOM 0 HG22 VAL A 16 -1.238 -1.306 12.318 1.00 64.42 H new ATOM 0 HG23 VAL A 16 -2.828 -0.954 13.035 1.00 64.42 H new ATOM 252 N ILE A 17 -3.316 -4.082 8.889 1.00 24.15 N ATOM 253 CA ILE A 17 -3.823 -5.271 8.171 1.00 70.14 C ATOM 254 C ILE A 17 -2.850 -6.448 8.370 1.00 5.21 C ATOM 255 O ILE A 17 -1.637 -6.251 8.502 1.00 24.24 O ATOM 256 CB ILE A 17 -4.148 -4.997 6.626 1.00 34.22 C ATOM 257 CG1 ILE A 17 -3.064 -4.121 5.888 1.00 5.14 C ATOM 258 CG2 ILE A 17 -5.556 -4.347 6.479 1.00 3.21 C ATOM 259 CD1 ILE A 17 -1.712 -4.787 5.651 1.00 54.31 C ATOM 0 H ILE A 17 -2.442 -3.717 8.511 1.00 24.15 H new ATOM 0 HA ILE A 17 -4.787 -5.534 8.607 1.00 70.14 H new ATOM 0 HB ILE A 17 -4.131 -5.971 6.138 1.00 34.22 H new ATOM 0 HG12 ILE A 17 -3.469 -3.814 4.924 1.00 5.14 H new ATOM 0 HG13 ILE A 17 -2.902 -3.213 6.469 1.00 5.14 H new ATOM 0 HG21 ILE A 17 -5.765 -4.166 5.425 1.00 3.21 H new ATOM 0 HG22 ILE A 17 -6.311 -5.018 6.888 1.00 3.21 H new ATOM 0 HG23 ILE A 17 -5.579 -3.402 7.021 1.00 3.21 H new ATOM 0 HD11 ILE A 17 -1.049 -4.091 5.137 1.00 54.31 H new ATOM 0 HD12 ILE A 17 -1.272 -5.068 6.608 1.00 54.31 H new ATOM 0 HD13 ILE A 17 -1.848 -5.678 5.038 1.00 54.31 H new ATOM 271 N SER A 18 -3.400 -7.665 8.464 1.00 61.42 N ATOM 272 CA SER A 18 -2.622 -8.911 8.637 1.00 33.11 C ATOM 273 C SER A 18 -3.147 -9.980 7.667 1.00 43.10 C ATOM 274 O SER A 18 -3.142 -11.181 7.958 1.00 25.14 O ATOM 275 CB SER A 18 -2.720 -9.361 10.120 1.00 33.05 C ATOM 276 OG SER A 18 -2.269 -8.340 11.002 1.00 62.13 O ATOM 0 H SER A 18 -4.407 -7.820 8.422 1.00 61.42 H new ATOM 0 HA SER A 18 -1.570 -8.749 8.404 1.00 33.11 H new ATOM 0 HB2 SER A 18 -3.752 -9.619 10.356 1.00 33.05 H new ATOM 0 HB3 SER A 18 -2.125 -10.262 10.269 1.00 33.05 H new ATOM 0 HG SER A 18 -2.344 -8.651 11.928 1.00 62.13 H new ATOM 282 N THR A 19 -3.577 -9.512 6.490 1.00 44.10 N ATOM 283 CA THR A 19 -4.133 -10.350 5.429 1.00 4.13 C ATOM 284 C THR A 19 -3.368 -10.078 4.129 1.00 1.11 C ATOM 285 O THR A 19 -3.037 -8.917 3.832 1.00 44.20 O ATOM 286 CB THR A 19 -5.659 -10.043 5.230 1.00 24.41 C ATOM 287 OG1 THR A 19 -6.343 -10.113 6.493 1.00 22.32 O ATOM 288 CG2 THR A 19 -6.337 -11.011 4.240 1.00 34.02 C ATOM 0 H THR A 19 -3.547 -8.522 6.247 1.00 44.10 H new ATOM 0 HA THR A 19 -4.030 -11.399 5.705 1.00 4.13 H new ATOM 0 HB THR A 19 -5.725 -9.038 4.812 1.00 24.41 H new ATOM 0 HG1 THR A 19 -7.294 -9.919 6.361 1.00 22.32 H new ATOM 0 HG21 THR A 19 -7.391 -10.751 4.141 1.00 34.02 H new ATOM 0 HG22 THR A 19 -5.852 -10.935 3.267 1.00 34.02 H new ATOM 0 HG23 THR A 19 -6.248 -12.032 4.611 1.00 34.02 H new ATOM 296 N VAL A 20 -3.075 -11.149 3.373 1.00 64.33 N ATOM 297 CA VAL A 20 -2.486 -11.030 2.037 1.00 45.14 C ATOM 298 C VAL A 20 -3.598 -10.549 1.084 1.00 32.10 C ATOM 299 O VAL A 20 -4.560 -11.284 0.823 1.00 51.03 O ATOM 300 CB VAL A 20 -1.879 -12.399 1.527 1.00 15.02 C ATOM 301 CG1 VAL A 20 -1.381 -12.290 0.067 1.00 34.53 C ATOM 302 CG2 VAL A 20 -0.750 -12.912 2.458 1.00 12.21 C ATOM 0 H VAL A 20 -3.239 -12.111 3.670 1.00 64.33 H new ATOM 0 HA VAL A 20 -1.659 -10.321 2.069 1.00 45.14 H new ATOM 0 HB VAL A 20 -2.686 -13.131 1.553 1.00 15.02 H new ATOM 0 HG11 VAL A 20 -0.971 -13.249 -0.250 1.00 34.53 H new ATOM 0 HG12 VAL A 20 -2.214 -12.019 -0.582 1.00 34.53 H new ATOM 0 HG13 VAL A 20 -0.607 -11.525 0.003 1.00 34.53 H new ATOM 0 HG21 VAL A 20 -0.360 -13.854 2.072 1.00 12.21 H new ATOM 0 HG22 VAL A 20 0.053 -12.176 2.496 1.00 12.21 H new ATOM 0 HG23 VAL A 20 -1.148 -13.067 3.461 1.00 12.21 H new ATOM 312 N VAL A 21 -3.474 -9.308 0.610 1.00 61.11 N ATOM 313 CA VAL A 21 -4.477 -8.679 -0.261 1.00 13.31 C ATOM 314 C VAL A 21 -4.183 -9.042 -1.728 1.00 15.35 C ATOM 315 O VAL A 21 -3.011 -9.088 -2.136 1.00 25.44 O ATOM 316 CB VAL A 21 -4.493 -7.117 -0.065 1.00 10.24 C ATOM 317 CG1 VAL A 21 -5.552 -6.432 -0.948 1.00 73.45 C ATOM 318 CG2 VAL A 21 -4.705 -6.760 1.424 1.00 20.51 C ATOM 0 H VAL A 21 -2.676 -8.708 0.817 1.00 61.11 H new ATOM 0 HA VAL A 21 -5.464 -9.055 0.009 1.00 13.31 H new ATOM 0 HB VAL A 21 -3.521 -6.740 -0.382 1.00 10.24 H new ATOM 0 HG11 VAL A 21 -5.526 -5.356 -0.779 1.00 73.45 H new ATOM 0 HG12 VAL A 21 -5.341 -6.640 -1.997 1.00 73.45 H new ATOM 0 HG13 VAL A 21 -6.540 -6.815 -0.694 1.00 73.45 H new ATOM 0 HG21 VAL A 21 -4.713 -5.676 1.541 1.00 20.51 H new ATOM 0 HG22 VAL A 21 -5.656 -7.169 1.764 1.00 20.51 H new ATOM 0 HG23 VAL A 21 -3.895 -7.183 2.018 1.00 20.51 H new ATOM 328 N GLY A 22 -5.255 -9.334 -2.493 1.00 45.43 N ATOM 329 CA GLY A 22 -5.140 -9.704 -3.897 1.00 11.21 C ATOM 330 C GLY A 22 -4.609 -8.575 -4.777 1.00 40.44 C ATOM 331 O GLY A 22 -5.153 -7.465 -4.751 1.00 23.42 O ATOM 0 H GLY A 22 -6.214 -9.317 -2.147 1.00 45.43 H new ATOM 0 HA2 GLY A 22 -4.479 -10.566 -3.985 1.00 11.21 H new ATOM 0 HA3 GLY A 22 -6.118 -10.013 -4.265 1.00 11.21 H new ATOM 335 N LEU A 23 -3.563 -8.881 -5.576 1.00 2.10 N ATOM 336 CA LEU A 23 -2.982 -7.953 -6.574 1.00 61.23 C ATOM 337 C LEU A 23 -4.079 -7.489 -7.566 1.00 44.21 C ATOM 338 O LEU A 23 -4.062 -6.355 -8.040 1.00 14.45 O ATOM 339 CB LEU A 23 -1.774 -8.660 -7.284 1.00 20.24 C ATOM 340 CG LEU A 23 -0.843 -7.795 -8.229 1.00 43.12 C ATOM 341 CD1 LEU A 23 0.599 -8.362 -8.269 1.00 11.22 C ATOM 342 CD2 LEU A 23 -1.398 -7.689 -9.668 1.00 61.14 C ATOM 0 H LEU A 23 -3.094 -9.786 -5.547 1.00 2.10 H new ATOM 0 HA LEU A 23 -2.600 -7.054 -6.090 1.00 61.23 H new ATOM 0 HB2 LEU A 23 -1.145 -9.099 -6.510 1.00 20.24 H new ATOM 0 HB3 LEU A 23 -2.173 -9.484 -7.875 1.00 20.24 H new ATOM 0 HG LEU A 23 -0.823 -6.793 -7.801 1.00 43.12 H new ATOM 0 HD11 LEU A 23 1.214 -7.747 -8.926 1.00 11.22 H new ATOM 0 HD12 LEU A 23 1.021 -8.354 -7.264 1.00 11.22 H new ATOM 0 HD13 LEU A 23 0.577 -9.385 -8.645 1.00 11.22 H new ATOM 0 HD21 LEU A 23 -0.723 -7.086 -10.275 1.00 61.14 H new ATOM 0 HD22 LEU A 23 -1.482 -8.686 -10.100 1.00 61.14 H new ATOM 0 HD23 LEU A 23 -2.382 -7.220 -9.645 1.00 61.14 H new ATOM 354 N ASN A 24 -5.064 -8.391 -7.781 1.00 62.11 N ATOM 355 CA ASN A 24 -6.261 -8.180 -8.625 1.00 5.11 C ATOM 356 C ASN A 24 -7.068 -6.922 -8.222 1.00 23.21 C ATOM 357 O ASN A 24 -7.613 -6.223 -9.087 1.00 3.21 O ATOM 358 CB ASN A 24 -7.163 -9.448 -8.504 1.00 73.01 C ATOM 359 CG ASN A 24 -8.428 -9.409 -9.373 1.00 34.13 C ATOM 360 OD1 ASN A 24 -8.356 -9.308 -10.598 1.00 53.13 O ATOM 361 ND2 ASN A 24 -9.591 -9.509 -8.749 1.00 61.12 N ATOM 0 H ASN A 24 -5.046 -9.318 -7.356 1.00 62.11 H new ATOM 0 HA ASN A 24 -5.933 -8.019 -9.652 1.00 5.11 H new ATOM 0 HB2 ASN A 24 -6.576 -10.325 -8.777 1.00 73.01 H new ATOM 0 HB3 ASN A 24 -7.456 -9.573 -7.462 1.00 73.01 H new ATOM 0 HD21 ASN A 24 -10.459 -9.504 -9.284 1.00 61.12 H new ATOM 0 HD22 ASN A 24 -9.619 -9.591 -7.733 1.00 61.12 H new ATOM 368 N ILE A 25 -7.120 -6.628 -6.904 1.00 13.53 N ATOM 369 CA ILE A 25 -7.919 -5.498 -6.376 1.00 61.04 C ATOM 370 C ILE A 25 -7.034 -4.299 -5.982 1.00 45.25 C ATOM 371 O ILE A 25 -7.567 -3.258 -5.599 1.00 10.42 O ATOM 372 CB ILE A 25 -8.859 -5.920 -5.172 1.00 74.33 C ATOM 373 CG1 ILE A 25 -8.054 -6.279 -3.886 1.00 33.23 C ATOM 374 CG2 ILE A 25 -9.778 -7.094 -5.584 1.00 1.12 C ATOM 375 CD1 ILE A 25 -8.915 -6.554 -2.652 1.00 73.44 C ATOM 0 H ILE A 25 -6.620 -7.155 -6.188 1.00 13.53 H new ATOM 0 HA ILE A 25 -8.566 -5.185 -7.195 1.00 61.04 H new ATOM 0 HB ILE A 25 -9.476 -5.054 -4.931 1.00 74.33 H new ATOM 0 HG12 ILE A 25 -7.443 -7.158 -4.089 1.00 33.23 H new ATOM 0 HG13 ILE A 25 -7.370 -5.460 -3.661 1.00 33.23 H new ATOM 0 HG21 ILE A 25 -10.416 -7.369 -4.744 1.00 1.12 H new ATOM 0 HG22 ILE A 25 -10.399 -6.791 -6.427 1.00 1.12 H new ATOM 0 HG23 ILE A 25 -9.168 -7.950 -5.872 1.00 1.12 H new ATOM 0 HD11 ILE A 25 -8.272 -6.795 -1.806 1.00 73.44 H new ATOM 0 HD12 ILE A 25 -9.507 -5.670 -2.417 1.00 73.44 H new ATOM 0 HD13 ILE A 25 -9.581 -7.394 -2.852 1.00 73.44 H new ATOM 387 N ILE A 26 -5.695 -4.441 -6.080 1.00 72.52 N ATOM 388 CA ILE A 26 -4.764 -3.308 -5.895 1.00 65.23 C ATOM 389 C ILE A 26 -4.889 -2.359 -7.113 1.00 42.01 C ATOM 390 O ILE A 26 -4.505 -2.732 -8.227 1.00 44.42 O ATOM 391 CB ILE A 26 -3.262 -3.790 -5.729 1.00 14.21 C ATOM 392 CG1 ILE A 26 -3.085 -4.804 -4.540 1.00 53.23 C ATOM 393 CG2 ILE A 26 -2.296 -2.577 -5.585 1.00 4.02 C ATOM 394 CD1 ILE A 26 -3.364 -4.270 -3.152 1.00 60.43 C ATOM 0 H ILE A 26 -5.235 -5.328 -6.286 1.00 72.52 H new ATOM 0 HA ILE A 26 -5.033 -2.787 -4.976 1.00 65.23 H new ATOM 0 HB ILE A 26 -3.000 -4.327 -6.641 1.00 14.21 H new ATOM 0 HG12 ILE A 26 -3.742 -5.655 -4.717 1.00 53.23 H new ATOM 0 HG13 ILE A 26 -2.062 -5.181 -4.562 1.00 53.23 H new ATOM 0 HG21 ILE A 26 -1.273 -2.938 -5.473 1.00 4.02 H new ATOM 0 HG22 ILE A 26 -2.364 -1.950 -6.474 1.00 4.02 H new ATOM 0 HG23 ILE A 26 -2.573 -1.993 -4.707 1.00 4.02 H new ATOM 0 HD11 ILE A 26 -3.208 -5.062 -2.419 1.00 60.43 H new ATOM 0 HD12 ILE A 26 -2.690 -3.440 -2.939 1.00 60.43 H new ATOM 0 HD13 ILE A 26 -4.396 -3.923 -3.096 1.00 60.43 H new ATOM 406 N ASP A 27 -5.446 -1.150 -6.891 1.00 41.33 N ATOM 407 CA ASP A 27 -5.675 -0.152 -7.964 1.00 75.15 C ATOM 408 C ASP A 27 -4.427 0.695 -8.188 1.00 60.40 C ATOM 409 O ASP A 27 -3.891 0.747 -9.305 1.00 13.54 O ATOM 410 CB ASP A 27 -6.876 0.764 -7.590 1.00 72.11 C ATOM 411 CG ASP A 27 -7.165 1.921 -8.575 1.00 1.41 C ATOM 412 OD1 ASP A 27 -6.777 3.079 -8.289 1.00 71.21 O ATOM 413 OD2 ASP A 27 -7.803 1.680 -9.625 1.00 63.23 O ATOM 0 H ASP A 27 -5.749 -0.837 -5.969 1.00 41.33 H new ATOM 0 HA ASP A 27 -5.902 -0.685 -8.887 1.00 75.15 H new ATOM 0 HB2 ASP A 27 -7.770 0.146 -7.511 1.00 72.11 H new ATOM 0 HB3 ASP A 27 -6.693 1.188 -6.603 1.00 72.11 H new ATOM 418 N ARG A 28 -3.961 1.343 -7.110 1.00 30.34 N ATOM 419 CA ARG A 28 -2.855 2.308 -7.191 1.00 35.02 C ATOM 420 C ARG A 28 -2.249 2.500 -5.794 1.00 24.54 C ATOM 421 O ARG A 28 -2.976 2.498 -4.798 1.00 43.34 O ATOM 422 CB ARG A 28 -3.369 3.673 -7.770 1.00 75.43 C ATOM 423 CG ARG A 28 -2.326 4.477 -8.573 1.00 64.11 C ATOM 424 CD ARG A 28 -1.929 3.779 -9.890 1.00 12.25 C ATOM 425 NE ARG A 28 -1.005 4.592 -10.691 1.00 71.24 N ATOM 426 CZ ARG A 28 -0.544 4.266 -11.909 1.00 23.13 C ATOM 427 NH1 ARG A 28 -0.903 3.125 -12.502 1.00 23.20 N ATOM 428 NH2 ARG A 28 0.261 5.102 -12.549 1.00 33.35 N ATOM 0 H ARG A 28 -4.334 1.215 -6.169 1.00 30.34 H new ATOM 0 HA ARG A 28 -2.085 1.927 -7.862 1.00 35.02 H new ATOM 0 HB2 ARG A 28 -4.227 3.477 -8.413 1.00 75.43 H new ATOM 0 HB3 ARG A 28 -3.723 4.290 -6.944 1.00 75.43 H new ATOM 0 HG2 ARG A 28 -2.727 5.466 -8.796 1.00 64.11 H new ATOM 0 HG3 ARG A 28 -1.436 4.625 -7.961 1.00 64.11 H new ATOM 0 HD2 ARG A 28 -1.464 2.819 -9.665 1.00 12.25 H new ATOM 0 HD3 ARG A 28 -2.826 3.570 -10.473 1.00 12.25 H new ATOM 0 HE ARG A 28 -0.688 5.475 -10.290 1.00 71.24 H new ATOM 0 HH11 ARG A 28 -1.539 2.483 -12.029 1.00 23.20 H new ATOM 0 HH12 ARG A 28 -0.542 2.896 -13.428 1.00 23.20 H new ATOM 0 HH21 ARG A 28 0.526 5.986 -12.116 1.00 33.35 H new ATOM 0 HH22 ARG A 28 0.615 4.861 -13.475 1.00 33.35 H new ATOM 442 N ILE A 29 -0.920 2.678 -5.728 1.00 22.15 N ATOM 443 CA ILE A 29 -0.194 2.873 -4.457 1.00 42.24 C ATOM 444 C ILE A 29 0.269 4.345 -4.356 1.00 3.21 C ATOM 445 O ILE A 29 0.928 4.856 -5.264 1.00 21.34 O ATOM 446 CB ILE A 29 1.044 1.892 -4.364 1.00 4.22 C ATOM 447 CG1 ILE A 29 0.574 0.408 -4.551 1.00 35.54 C ATOM 448 CG2 ILE A 29 1.814 2.077 -3.030 1.00 64.14 C ATOM 449 CD1 ILE A 29 1.681 -0.639 -4.554 1.00 61.30 C ATOM 0 H ILE A 29 -0.317 2.691 -6.551 1.00 22.15 H new ATOM 0 HA ILE A 29 -0.861 2.647 -3.625 1.00 42.24 H new ATOM 0 HB ILE A 29 1.736 2.137 -5.170 1.00 4.22 H new ATOM 0 HG12 ILE A 29 -0.129 0.165 -3.754 1.00 35.54 H new ATOM 0 HG13 ILE A 29 0.027 0.335 -5.491 1.00 35.54 H new ATOM 0 HG21 ILE A 29 2.658 1.388 -2.999 1.00 64.14 H new ATOM 0 HG22 ILE A 29 2.179 3.102 -2.960 1.00 64.14 H new ATOM 0 HG23 ILE A 29 1.147 1.871 -2.193 1.00 64.14 H new ATOM 0 HD11 ILE A 29 1.245 -1.629 -4.690 1.00 61.30 H new ATOM 0 HD12 ILE A 29 2.374 -0.433 -5.369 1.00 61.30 H new ATOM 0 HD13 ILE A 29 2.216 -0.605 -3.605 1.00 61.30 H new ATOM 461 N GLN A 30 -0.124 5.025 -3.273 1.00 71.24 N ATOM 462 CA GLN A 30 0.264 6.419 -2.993 1.00 41.13 C ATOM 463 C GLN A 30 1.348 6.428 -1.899 1.00 52.15 C ATOM 464 O GLN A 30 1.103 5.973 -0.773 1.00 51.22 O ATOM 465 CB GLN A 30 -0.987 7.223 -2.544 1.00 14.43 C ATOM 466 CG GLN A 30 -0.741 8.723 -2.277 1.00 54.44 C ATOM 467 CD GLN A 30 -1.982 9.488 -1.796 1.00 61.02 C ATOM 468 OE1 GLN A 30 -2.854 8.935 -1.125 1.00 31.24 O ATOM 469 NE2 GLN A 30 -2.073 10.759 -2.145 1.00 44.34 N ATOM 0 H GLN A 30 -0.727 4.622 -2.556 1.00 71.24 H new ATOM 0 HA GLN A 30 0.668 6.887 -3.890 1.00 41.13 H new ATOM 0 HB2 GLN A 30 -1.755 7.128 -3.311 1.00 14.43 H new ATOM 0 HB3 GLN A 30 -1.385 6.769 -1.636 1.00 14.43 H new ATOM 0 HG2 GLN A 30 0.046 8.823 -1.530 1.00 54.44 H new ATOM 0 HG3 GLN A 30 -0.373 9.188 -3.192 1.00 54.44 H new ATOM 0 HE21 GLN A 30 -1.334 11.189 -2.701 1.00 44.34 H new ATOM 0 HE22 GLN A 30 -2.882 11.310 -1.858 1.00 44.34 H new ATOM 478 N VAL A 31 2.556 6.912 -2.243 1.00 13.02 N ATOM 479 CA VAL A 31 3.700 6.981 -1.307 1.00 41.42 C ATOM 480 C VAL A 31 4.103 8.449 -1.068 1.00 22.25 C ATOM 481 O VAL A 31 4.547 9.130 -2.003 1.00 51.30 O ATOM 482 CB VAL A 31 4.951 6.165 -1.833 1.00 51.22 C ATOM 483 CG1 VAL A 31 6.144 6.249 -0.845 1.00 51.22 C ATOM 484 CG2 VAL A 31 4.575 4.691 -2.127 1.00 52.41 C ATOM 0 H VAL A 31 2.769 7.266 -3.175 1.00 13.02 H new ATOM 0 HA VAL A 31 3.378 6.528 -0.369 1.00 41.42 H new ATOM 0 HB VAL A 31 5.268 6.624 -2.770 1.00 51.22 H new ATOM 0 HG11 VAL A 31 6.984 5.677 -1.239 1.00 51.22 H new ATOM 0 HG12 VAL A 31 6.441 7.290 -0.720 1.00 51.22 H new ATOM 0 HG13 VAL A 31 5.847 5.838 0.120 1.00 51.22 H new ATOM 0 HG21 VAL A 31 5.454 4.156 -2.487 1.00 52.41 H new ATOM 0 HG22 VAL A 31 4.211 4.219 -1.214 1.00 52.41 H new ATOM 0 HG23 VAL A 31 3.795 4.659 -2.887 1.00 52.41 H new ATOM 494 N THR A 32 3.896 8.935 0.170 1.00 75.54 N ATOM 495 CA THR A 32 4.415 10.231 0.626 1.00 51.25 C ATOM 496 C THR A 32 5.823 10.021 1.241 1.00 60.23 C ATOM 497 O THR A 32 5.937 9.289 2.238 1.00 34.42 O ATOM 498 CB THR A 32 3.470 10.880 1.697 1.00 21.34 C ATOM 499 OG1 THR A 32 2.116 10.809 1.241 1.00 74.24 O ATOM 500 CG2 THR A 32 3.831 12.354 1.997 1.00 4.13 C ATOM 0 H THR A 32 3.362 8.436 0.882 1.00 75.54 H new ATOM 0 HA THR A 32 4.468 10.904 -0.230 1.00 51.25 H new ATOM 0 HB THR A 32 3.597 10.319 2.623 1.00 21.34 H new ATOM 0 HG1 THR A 32 1.561 10.385 1.928 1.00 74.24 H new ATOM 0 HG21 THR A 32 3.145 12.752 2.745 1.00 4.13 H new ATOM 0 HG22 THR A 32 4.852 12.409 2.376 1.00 4.13 H new ATOM 0 HG23 THR A 32 3.751 12.941 1.082 1.00 4.13 H new ATOM 508 N PRO A 33 6.910 10.620 0.645 1.00 3.34 N ATOM 509 CA PRO A 33 8.279 10.563 1.223 1.00 21.51 C ATOM 510 C PRO A 33 8.358 11.214 2.637 1.00 54.11 C ATOM 511 O PRO A 33 7.504 12.055 2.972 1.00 64.54 O ATOM 512 CB PRO A 33 9.140 11.340 0.181 1.00 21.43 C ATOM 513 CG PRO A 33 8.340 11.308 -1.085 1.00 44.30 C ATOM 514 CD PRO A 33 6.901 11.379 -0.638 1.00 64.11 C ATOM 0 HA PRO A 33 8.619 9.540 1.384 1.00 21.51 H new ATOM 0 HB2 PRO A 33 9.324 12.364 0.506 1.00 21.43 H new ATOM 0 HB3 PRO A 33 10.114 10.870 0.044 1.00 21.43 H new ATOM 0 HG2 PRO A 33 8.594 12.146 -1.734 1.00 44.30 H new ATOM 0 HG3 PRO A 33 8.533 10.397 -1.651 1.00 44.30 H new ATOM 0 HD2 PRO A 33 6.573 12.409 -0.495 1.00 64.11 H new ATOM 0 HD3 PRO A 33 6.229 10.929 -1.368 1.00 64.11 H new ATOM 522 N PRO A 34 9.389 10.841 3.475 1.00 62.20 N ATOM 523 CA PRO A 34 9.554 11.402 4.837 1.00 70.51 C ATOM 524 C PRO A 34 9.747 12.938 4.793 1.00 70.10 C ATOM 525 O PRO A 34 10.659 13.456 4.127 1.00 41.21 O ATOM 526 CB PRO A 34 10.799 10.665 5.395 1.00 65.31 C ATOM 527 CG PRO A 34 11.533 10.160 4.190 1.00 74.25 C ATOM 528 CD PRO A 34 10.463 9.857 3.166 1.00 62.41 C ATOM 0 HA PRO A 34 8.678 11.254 5.468 1.00 70.51 H new ATOM 0 HB2 PRO A 34 11.424 11.338 5.983 1.00 65.31 H new ATOM 0 HB3 PRO A 34 10.509 9.844 6.051 1.00 65.31 H new ATOM 0 HG2 PRO A 34 12.235 10.906 3.816 1.00 74.25 H new ATOM 0 HG3 PRO A 34 12.113 9.268 4.428 1.00 74.25 H new ATOM 0 HD2 PRO A 34 10.836 9.978 2.149 1.00 62.41 H new ATOM 0 HD3 PRO A 34 10.104 8.832 3.254 1.00 62.41 H new ATOM 536 N GLY A 35 8.851 13.634 5.485 1.00 24.21 N ATOM 537 CA GLY A 35 8.732 15.087 5.432 1.00 72.23 C ATOM 538 C GLY A 35 7.280 15.488 5.248 1.00 13.31 C ATOM 539 O GLY A 35 6.379 14.701 5.577 1.00 10.14 O ATOM 0 H GLY A 35 8.174 13.196 6.110 1.00 24.21 H new ATOM 0 HA2 GLY A 35 9.124 15.525 6.350 1.00 72.23 H new ATOM 0 HA3 GLY A 35 9.332 15.478 4.610 1.00 72.23 H new ATOM 543 N ASN A 36 7.053 16.726 4.764 1.00 52.32 N ATOM 544 CA ASN A 36 5.701 17.276 4.476 1.00 62.32 C ATOM 545 C ASN A 36 4.851 17.400 5.760 1.00 2.21 C ATOM 546 O ASN A 36 3.619 17.331 5.707 1.00 4.22 O ATOM 547 CB ASN A 36 4.956 16.417 3.400 1.00 72.43 C ATOM 548 CG ASN A 36 5.718 16.267 2.085 1.00 3.12 C ATOM 549 OD1 ASN A 36 5.623 17.119 1.198 1.00 44.42 O ATOM 550 ND2 ASN A 36 6.465 15.180 1.943 1.00 4.40 N ATOM 0 H ASN A 36 7.806 17.383 4.558 1.00 52.32 H new ATOM 0 HA ASN A 36 5.841 18.279 4.072 1.00 62.32 H new ATOM 0 HB2 ASN A 36 4.764 15.426 3.811 1.00 72.43 H new ATOM 0 HB3 ASN A 36 3.986 16.871 3.196 1.00 72.43 H new ATOM 0 HD21 ASN A 36 6.985 15.028 1.079 1.00 4.40 H new ATOM 0 HD22 ASN A 36 6.520 14.497 2.698 1.00 4.40 H new ATOM 557 N GLY A 37 5.524 17.627 6.905 1.00 11.13 N ATOM 558 CA GLY A 37 4.857 17.669 8.209 1.00 11.44 C ATOM 559 C GLY A 37 4.640 16.280 8.812 1.00 2.11 C ATOM 560 O GLY A 37 3.781 16.109 9.680 1.00 3.10 O ATOM 0 H GLY A 37 6.531 17.784 6.947 1.00 11.13 H new ATOM 0 HA2 GLY A 37 5.453 18.269 8.897 1.00 11.44 H new ATOM 0 HA3 GLY A 37 3.894 18.168 8.103 1.00 11.44 H new ATOM 564 N CYS A 38 5.419 15.286 8.340 1.00 31.34 N ATOM 565 CA CYS A 38 5.387 13.903 8.851 1.00 3.05 C ATOM 566 C CYS A 38 6.826 13.352 8.973 1.00 10.25 C ATOM 567 O CYS A 38 7.613 13.510 8.039 1.00 21.05 O ATOM 568 CB CYS A 38 4.572 12.999 7.902 1.00 71.54 C ATOM 569 SG CYS A 38 4.469 11.267 8.457 1.00 22.44 S ATOM 0 H CYS A 38 6.093 15.423 7.587 1.00 31.34 H new ATOM 0 HA CYS A 38 4.914 13.908 9.833 1.00 3.05 H new ATOM 0 HB2 CYS A 38 3.564 13.402 7.806 1.00 71.54 H new ATOM 0 HB3 CYS A 38 5.022 13.028 6.910 1.00 71.54 H new ATOM 0 HG CYS A 38 5.221 10.524 7.701 1.00 22.44 H new ATOM 574 N PRO A 39 7.209 12.698 10.118 1.00 23.22 N ATOM 575 CA PRO A 39 8.533 12.035 10.250 1.00 41.32 C ATOM 576 C PRO A 39 8.567 10.632 9.586 1.00 63.33 C ATOM 577 O PRO A 39 9.633 10.031 9.448 1.00 63.51 O ATOM 578 CB PRO A 39 8.714 11.963 11.784 1.00 34.22 C ATOM 579 CG PRO A 39 7.322 11.797 12.319 1.00 31.42 C ATOM 580 CD PRO A 39 6.413 12.580 11.379 1.00 22.45 C ATOM 0 HA PRO A 39 9.334 12.573 9.743 1.00 41.32 H new ATOM 0 HB2 PRO A 39 9.351 11.126 12.070 1.00 34.22 H new ATOM 0 HB3 PRO A 39 9.183 12.868 12.171 1.00 34.22 H new ATOM 0 HG2 PRO A 39 7.039 10.745 12.349 1.00 31.42 H new ATOM 0 HG3 PRO A 39 7.248 12.176 13.338 1.00 31.42 H new ATOM 0 HD2 PRO A 39 5.471 12.059 11.209 1.00 22.45 H new ATOM 0 HD3 PRO A 39 6.166 13.560 11.788 1.00 22.45 H new ATOM 588 N LYS A 40 7.386 10.140 9.173 1.00 20.30 N ATOM 589 CA LYS A 40 7.187 8.791 8.603 1.00 52.44 C ATOM 590 C LYS A 40 7.079 8.874 7.059 1.00 63.35 C ATOM 591 O LYS A 40 6.740 9.929 6.504 1.00 15.52 O ATOM 592 CB LYS A 40 5.873 8.196 9.210 1.00 2.31 C ATOM 593 CG LYS A 40 5.499 6.756 8.770 1.00 62.44 C ATOM 594 CD LYS A 40 6.399 5.654 9.383 1.00 14.42 C ATOM 595 CE LYS A 40 6.205 5.495 10.906 1.00 50.42 C ATOM 596 NZ LYS A 40 6.990 4.346 11.449 1.00 64.20 N ATOM 0 H LYS A 40 6.522 10.680 9.226 1.00 20.30 H new ATOM 0 HA LYS A 40 8.034 8.150 8.846 1.00 52.44 H new ATOM 0 HB2 LYS A 40 5.962 8.209 10.296 1.00 2.31 H new ATOM 0 HB3 LYS A 40 5.047 8.858 8.950 1.00 2.31 H new ATOM 0 HG2 LYS A 40 4.463 6.560 9.047 1.00 62.44 H new ATOM 0 HG3 LYS A 40 5.555 6.693 7.683 1.00 62.44 H new ATOM 0 HD2 LYS A 40 6.185 4.704 8.894 1.00 14.42 H new ATOM 0 HD3 LYS A 40 7.443 5.890 9.178 1.00 14.42 H new ATOM 0 HE2 LYS A 40 6.509 6.413 11.409 1.00 50.42 H new ATOM 0 HE3 LYS A 40 5.147 5.348 11.124 1.00 50.42 H new ATOM 0 HZ1 LYS A 40 6.833 4.272 12.474 1.00 64.20 H new ATOM 0 HZ2 LYS A 40 6.682 3.466 10.988 1.00 64.20 H new ATOM 0 HZ3 LYS A 40 8.002 4.498 11.264 1.00 64.20 H new ATOM 610 N THR A 41 7.411 7.765 6.378 1.00 1.14 N ATOM 611 CA THR A 41 7.056 7.545 4.971 1.00 74.14 C ATOM 612 C THR A 41 5.644 6.924 4.922 1.00 11.22 C ATOM 613 O THR A 41 5.454 5.807 5.420 1.00 60.51 O ATOM 614 CB THR A 41 8.077 6.574 4.284 1.00 13.55 C ATOM 615 OG1 THR A 41 9.420 7.056 4.469 1.00 12.13 O ATOM 616 CG2 THR A 41 7.796 6.402 2.773 1.00 21.42 C ATOM 0 H THR A 41 7.935 6.994 6.792 1.00 1.14 H new ATOM 0 HA THR A 41 7.080 8.496 4.438 1.00 74.14 H new ATOM 0 HB THR A 41 7.961 5.599 4.758 1.00 13.55 H new ATOM 0 HG1 THR A 41 10.050 6.442 4.038 1.00 12.13 H new ATOM 0 HG21 THR A 41 8.529 5.721 2.342 1.00 21.42 H new ATOM 0 HG22 THR A 41 6.795 5.994 2.633 1.00 21.42 H new ATOM 0 HG23 THR A 41 7.865 7.370 2.278 1.00 21.42 H new ATOM 624 N GLU A 42 4.667 7.643 4.352 1.00 1.42 N ATOM 625 CA GLU A 42 3.278 7.148 4.247 1.00 23.42 C ATOM 626 C GLU A 42 3.162 6.242 3.014 1.00 51.53 C ATOM 627 O GLU A 42 3.319 6.709 1.887 1.00 65.31 O ATOM 628 CB GLU A 42 2.276 8.333 4.143 1.00 75.12 C ATOM 629 CG GLU A 42 0.788 7.911 4.091 1.00 12.45 C ATOM 630 CD GLU A 42 -0.186 9.091 3.930 1.00 34.43 C ATOM 631 OE1 GLU A 42 -0.376 9.557 2.786 1.00 3.34 O ATOM 632 OE2 GLU A 42 -0.774 9.550 4.940 1.00 2.21 O ATOM 0 H GLU A 42 4.809 8.572 3.954 1.00 1.42 H new ATOM 0 HA GLU A 42 3.031 6.580 5.144 1.00 23.42 H new ATOM 0 HB2 GLU A 42 2.424 8.994 4.997 1.00 75.12 H new ATOM 0 HB3 GLU A 42 2.508 8.912 3.249 1.00 75.12 H new ATOM 0 HG2 GLU A 42 0.645 7.218 3.262 1.00 12.45 H new ATOM 0 HG3 GLU A 42 0.541 7.370 5.005 1.00 12.45 H new ATOM 639 N VAL A 43 2.929 4.940 3.237 1.00 63.54 N ATOM 640 CA VAL A 43 2.696 3.976 2.158 1.00 2.10 C ATOM 641 C VAL A 43 1.264 3.444 2.314 1.00 32.31 C ATOM 642 O VAL A 43 0.973 2.626 3.200 1.00 5.45 O ATOM 643 CB VAL A 43 3.753 2.798 2.177 1.00 14.32 C ATOM 644 CG1 VAL A 43 3.628 1.926 0.905 1.00 22.25 C ATOM 645 CG2 VAL A 43 5.194 3.342 2.342 1.00 45.13 C ATOM 0 H VAL A 43 2.897 4.529 4.170 1.00 63.54 H new ATOM 0 HA VAL A 43 2.816 4.468 1.193 1.00 2.10 H new ATOM 0 HB VAL A 43 3.538 2.167 3.040 1.00 14.32 H new ATOM 0 HG11 VAL A 43 4.364 1.123 0.940 1.00 22.25 H new ATOM 0 HG12 VAL A 43 2.627 1.498 0.854 1.00 22.25 H new ATOM 0 HG13 VAL A 43 3.805 2.542 0.023 1.00 22.25 H new ATOM 0 HG21 VAL A 43 5.898 2.510 2.352 1.00 45.13 H new ATOM 0 HG22 VAL A 43 5.429 4.007 1.511 1.00 45.13 H new ATOM 0 HG23 VAL A 43 5.270 3.892 3.280 1.00 45.13 H new ATOM 655 N VAL A 44 0.361 3.964 1.480 1.00 0.24 N ATOM 656 CA VAL A 44 -1.073 3.634 1.512 1.00 50.12 C ATOM 657 C VAL A 44 -1.506 3.148 0.124 1.00 41.42 C ATOM 658 O VAL A 44 -1.111 3.726 -0.892 1.00 51.11 O ATOM 659 CB VAL A 44 -1.959 4.860 1.985 1.00 42.54 C ATOM 660 CG1 VAL A 44 -1.720 5.188 3.479 1.00 30.54 C ATOM 661 CG2 VAL A 44 -1.740 6.114 1.106 1.00 32.40 C ATOM 0 H VAL A 44 0.604 4.636 0.752 1.00 0.24 H new ATOM 0 HA VAL A 44 -1.228 2.841 2.244 1.00 50.12 H new ATOM 0 HB VAL A 44 -2.999 4.557 1.865 1.00 42.54 H new ATOM 0 HG11 VAL A 44 -2.343 6.034 3.770 1.00 30.54 H new ATOM 0 HG12 VAL A 44 -1.977 4.321 4.088 1.00 30.54 H new ATOM 0 HG13 VAL A 44 -0.671 5.441 3.633 1.00 30.54 H new ATOM 0 HG21 VAL A 44 -2.368 6.927 1.469 1.00 32.40 H new ATOM 0 HG22 VAL A 44 -0.693 6.415 1.155 1.00 32.40 H new ATOM 0 HG23 VAL A 44 -2.004 5.885 0.073 1.00 32.40 H new ATOM 671 N ILE A 45 -2.282 2.058 0.080 1.00 51.41 N ATOM 672 CA ILE A 45 -2.731 1.457 -1.181 1.00 44.22 C ATOM 673 C ILE A 45 -4.243 1.673 -1.360 1.00 43.40 C ATOM 674 O ILE A 45 -5.038 1.252 -0.516 1.00 52.30 O ATOM 675 CB ILE A 45 -2.418 -0.082 -1.236 1.00 53.33 C ATOM 676 CG1 ILE A 45 -0.903 -0.362 -0.992 1.00 51.13 C ATOM 677 CG2 ILE A 45 -2.887 -0.679 -2.578 1.00 72.42 C ATOM 678 CD1 ILE A 45 -0.522 -1.838 -0.949 1.00 73.45 C ATOM 0 H ILE A 45 -2.614 1.571 0.912 1.00 51.41 H new ATOM 0 HA ILE A 45 -2.186 1.946 -1.988 1.00 44.22 H new ATOM 0 HB ILE A 45 -2.971 -0.570 -0.433 1.00 53.33 H new ATOM 0 HG12 ILE A 45 -0.327 0.124 -1.779 1.00 51.13 H new ATOM 0 HG13 ILE A 45 -0.610 0.102 -0.050 1.00 51.13 H new ATOM 0 HG21 ILE A 45 -2.663 -1.745 -2.600 1.00 72.42 H new ATOM 0 HG22 ILE A 45 -3.962 -0.532 -2.686 1.00 72.42 H new ATOM 0 HG23 ILE A 45 -2.369 -0.182 -3.398 1.00 72.42 H new ATOM 0 HD11 ILE A 45 0.550 -1.932 -0.775 1.00 73.45 H new ATOM 0 HD12 ILE A 45 -1.065 -2.331 -0.143 1.00 73.45 H new ATOM 0 HD13 ILE A 45 -0.778 -2.308 -1.899 1.00 73.45 H new ATOM 690 N TRP A 46 -4.613 2.324 -2.460 1.00 65.21 N ATOM 691 CA TRP A 46 -6.000 2.470 -2.903 1.00 14.13 C ATOM 692 C TRP A 46 -6.398 1.184 -3.654 1.00 13.53 C ATOM 693 O TRP A 46 -5.667 0.745 -4.558 1.00 32.25 O ATOM 694 CB TRP A 46 -6.094 3.707 -3.833 1.00 14.02 C ATOM 695 CG TRP A 46 -5.739 5.015 -3.143 1.00 71.01 C ATOM 696 CD1 TRP A 46 -4.481 5.471 -2.827 1.00 3.41 C ATOM 697 CD2 TRP A 46 -6.646 6.051 -2.741 1.00 2.43 C ATOM 698 NE1 TRP A 46 -4.569 6.696 -2.211 1.00 1.32 N ATOM 699 CE2 TRP A 46 -5.882 7.078 -2.158 1.00 60.20 C ATOM 700 CE3 TRP A 46 -8.037 6.197 -2.802 1.00 21.33 C ATOM 701 CZ2 TRP A 46 -6.458 8.237 -1.648 1.00 24.21 C ATOM 702 CZ3 TRP A 46 -8.609 7.352 -2.298 1.00 2.21 C ATOM 703 CH2 TRP A 46 -7.821 8.359 -1.726 1.00 11.12 C ATOM 0 H TRP A 46 -3.943 2.775 -3.083 1.00 65.21 H new ATOM 0 HA TRP A 46 -6.676 2.616 -2.060 1.00 14.13 H new ATOM 0 HB2 TRP A 46 -5.429 3.563 -4.684 1.00 14.02 H new ATOM 0 HB3 TRP A 46 -7.107 3.778 -4.229 1.00 14.02 H new ATOM 0 HD1 TRP A 46 -3.561 4.945 -3.032 1.00 3.41 H new ATOM 0 HE1 TRP A 46 -3.781 7.235 -1.851 1.00 1.32 H new ATOM 0 HE3 TRP A 46 -8.653 5.422 -3.235 1.00 21.33 H new ATOM 0 HZ2 TRP A 46 -5.852 9.014 -1.206 1.00 24.21 H new ATOM 0 HZ3 TRP A 46 -9.680 7.479 -2.346 1.00 2.21 H new ATOM 0 HH2 TRP A 46 -8.296 9.248 -1.339 1.00 11.12 H new ATOM 714 N THR A 47 -7.515 0.561 -3.247 1.00 3.44 N ATOM 715 CA THR A 47 -8.081 -0.621 -3.928 1.00 51.15 C ATOM 716 C THR A 47 -8.977 -0.183 -5.111 1.00 4.11 C ATOM 717 O THR A 47 -9.134 1.023 -5.351 1.00 74.35 O ATOM 718 CB THR A 47 -8.899 -1.490 -2.915 1.00 0.24 C ATOM 719 OG1 THR A 47 -9.911 -0.679 -2.291 1.00 53.14 O ATOM 720 CG2 THR A 47 -7.992 -2.107 -1.831 1.00 75.44 C ATOM 0 H THR A 47 -8.055 0.861 -2.435 1.00 3.44 H new ATOM 0 HA THR A 47 -7.262 -1.224 -4.320 1.00 51.15 H new ATOM 0 HB THR A 47 -9.362 -2.306 -3.471 1.00 0.24 H new ATOM 0 HG1 THR A 47 -9.501 -0.119 -1.599 1.00 53.14 H new ATOM 0 HG21 THR A 47 -8.596 -2.703 -1.147 1.00 75.44 H new ATOM 0 HG22 THR A 47 -7.243 -2.744 -2.302 1.00 75.44 H new ATOM 0 HG23 THR A 47 -7.495 -1.311 -1.277 1.00 75.44 H new ATOM 728 N LYS A 48 -9.550 -1.160 -5.865 1.00 73.23 N ATOM 729 CA LYS A 48 -10.512 -0.863 -6.963 1.00 45.23 C ATOM 730 C LYS A 48 -11.814 -0.254 -6.399 1.00 35.04 C ATOM 731 O LYS A 48 -12.534 0.468 -7.090 1.00 43.01 O ATOM 732 CB LYS A 48 -10.835 -2.139 -7.805 1.00 20.23 C ATOM 733 CG LYS A 48 -9.626 -2.829 -8.489 1.00 44.54 C ATOM 734 CD LYS A 48 -8.777 -1.895 -9.388 1.00 33.51 C ATOM 735 CE LYS A 48 -9.559 -1.189 -10.521 1.00 52.20 C ATOM 736 NZ LYS A 48 -10.190 -2.139 -11.480 1.00 51.21 N ATOM 0 H LYS A 48 -9.364 -2.154 -5.734 1.00 73.23 H new ATOM 0 HA LYS A 48 -10.039 -0.135 -7.623 1.00 45.23 H new ATOM 0 HB2 LYS A 48 -11.322 -2.865 -7.154 1.00 20.23 H new ATOM 0 HB3 LYS A 48 -11.557 -1.868 -8.576 1.00 20.23 H new ATOM 0 HG2 LYS A 48 -8.983 -3.254 -7.718 1.00 44.54 H new ATOM 0 HG3 LYS A 48 -9.992 -3.660 -9.093 1.00 44.54 H new ATOM 0 HD2 LYS A 48 -8.312 -1.135 -8.760 1.00 33.51 H new ATOM 0 HD3 LYS A 48 -7.970 -2.478 -9.832 1.00 33.51 H new ATOM 0 HE2 LYS A 48 -10.333 -0.559 -10.082 1.00 52.20 H new ATOM 0 HE3 LYS A 48 -8.882 -0.530 -11.065 1.00 52.20 H new ATOM 0 HZ1 LYS A 48 -10.698 -1.605 -12.214 1.00 51.21 H new ATOM 0 HZ2 LYS A 48 -9.454 -2.724 -11.924 1.00 51.21 H new ATOM 0 HZ3 LYS A 48 -10.859 -2.752 -10.972 1.00 51.21 H new ATOM 750 N MET A 49 -12.070 -0.544 -5.115 1.00 30.11 N ATOM 751 CA MET A 49 -13.183 0.031 -4.335 1.00 13.52 C ATOM 752 C MET A 49 -12.820 1.454 -3.843 1.00 54.05 C ATOM 753 O MET A 49 -13.629 2.104 -3.178 1.00 10.24 O ATOM 754 CB MET A 49 -13.476 -0.904 -3.123 1.00 60.14 C ATOM 755 CG MET A 49 -13.826 -2.359 -3.500 1.00 32.33 C ATOM 756 SD MET A 49 -13.852 -3.472 -2.076 1.00 73.23 S ATOM 757 CE MET A 49 -12.146 -3.380 -1.502 1.00 61.22 C ATOM 0 H MET A 49 -11.500 -1.197 -4.577 1.00 30.11 H new ATOM 0 HA MET A 49 -14.070 0.109 -4.963 1.00 13.52 H new ATOM 0 HB2 MET A 49 -12.604 -0.912 -2.469 1.00 60.14 H new ATOM 0 HB3 MET A 49 -14.301 -0.483 -2.548 1.00 60.14 H new ATOM 0 HG2 MET A 49 -14.801 -2.378 -3.986 1.00 32.33 H new ATOM 0 HG3 MET A 49 -13.100 -2.725 -4.227 1.00 32.33 H new ATOM 0 HE1 MET A 49 -11.907 -4.275 -0.927 1.00 61.22 H new ATOM 0 HE2 MET A 49 -11.477 -3.310 -2.360 1.00 61.22 H new ATOM 0 HE3 MET A 49 -12.021 -2.499 -0.872 1.00 61.22 H new ATOM 767 N LYS A 50 -11.577 1.902 -4.172 1.00 14.22 N ATOM 768 CA LYS A 50 -10.970 3.181 -3.738 1.00 63.41 C ATOM 769 C LYS A 50 -10.744 3.222 -2.222 1.00 13.33 C ATOM 770 O LYS A 50 -10.448 4.283 -1.673 1.00 55.44 O ATOM 771 CB LYS A 50 -11.780 4.417 -4.259 1.00 65.25 C ATOM 772 CG LYS A 50 -11.856 4.509 -5.798 1.00 4.20 C ATOM 773 CD LYS A 50 -10.456 4.645 -6.449 1.00 13.05 C ATOM 774 CE LYS A 50 -10.504 4.603 -7.983 1.00 54.54 C ATOM 775 NZ LYS A 50 -9.147 4.750 -8.595 1.00 22.54 N ATOM 0 H LYS A 50 -10.952 1.359 -4.768 1.00 14.22 H new ATOM 0 HA LYS A 50 -9.984 3.242 -4.198 1.00 63.41 H new ATOM 0 HB2 LYS A 50 -12.792 4.372 -3.857 1.00 65.25 H new ATOM 0 HB3 LYS A 50 -11.323 5.328 -3.872 1.00 65.25 H new ATOM 0 HG2 LYS A 50 -12.351 3.620 -6.189 1.00 4.20 H new ATOM 0 HG3 LYS A 50 -12.470 5.365 -6.079 1.00 4.20 H new ATOM 0 HD2 LYS A 50 -10.002 5.583 -6.130 1.00 13.05 H new ATOM 0 HD3 LYS A 50 -9.814 3.842 -6.088 1.00 13.05 H new ATOM 0 HE2 LYS A 50 -10.946 3.660 -8.305 1.00 54.54 H new ATOM 0 HE3 LYS A 50 -11.153 5.400 -8.346 1.00 54.54 H new ATOM 0 HZ1 LYS A 50 -9.208 4.581 -9.619 1.00 22.54 H new ATOM 0 HZ2 LYS A 50 -8.791 5.712 -8.423 1.00 22.54 H new ATOM 0 HZ3 LYS A 50 -8.497 4.059 -8.168 1.00 22.54 H new ATOM 789 N LYS A 51 -10.825 2.047 -1.561 1.00 72.10 N ATOM 790 CA LYS A 51 -10.634 1.936 -0.112 1.00 63.21 C ATOM 791 C LYS A 51 -9.122 1.945 0.177 1.00 53.33 C ATOM 792 O LYS A 51 -8.367 1.138 -0.383 1.00 63.45 O ATOM 793 CB LYS A 51 -11.350 0.648 0.436 1.00 44.34 C ATOM 794 CG LYS A 51 -11.442 0.516 1.991 1.00 33.42 C ATOM 795 CD LYS A 51 -10.163 -0.050 2.653 1.00 72.32 C ATOM 796 CE LYS A 51 -10.247 -0.104 4.189 1.00 5.44 C ATOM 797 NZ LYS A 51 -8.965 -0.561 4.792 1.00 12.33 N ATOM 0 H LYS A 51 -11.024 1.158 -2.020 1.00 72.10 H new ATOM 0 HA LYS A 51 -11.088 2.781 0.406 1.00 63.21 H new ATOM 0 HB2 LYS A 51 -12.361 0.619 0.030 1.00 44.34 H new ATOM 0 HB3 LYS A 51 -10.826 -0.226 0.049 1.00 44.34 H new ATOM 0 HG2 LYS A 51 -11.655 1.497 2.416 1.00 33.42 H new ATOM 0 HG3 LYS A 51 -12.284 -0.130 2.241 1.00 33.42 H new ATOM 0 HD2 LYS A 51 -9.978 -1.054 2.270 1.00 72.32 H new ATOM 0 HD3 LYS A 51 -9.310 0.564 2.364 1.00 72.32 H new ATOM 0 HE2 LYS A 51 -10.500 0.883 4.575 1.00 5.44 H new ATOM 0 HE3 LYS A 51 -11.050 -0.778 4.487 1.00 5.44 H new ATOM 0 HZ1 LYS A 51 -8.972 -0.363 5.813 1.00 12.33 H new ATOM 0 HZ2 LYS A 51 -8.854 -1.584 4.638 1.00 12.33 H new ATOM 0 HZ3 LYS A 51 -8.172 -0.056 4.347 1.00 12.33 H new ATOM 811 N VAL A 52 -8.713 2.861 1.053 1.00 41.02 N ATOM 812 CA VAL A 52 -7.317 3.060 1.454 1.00 1.22 C ATOM 813 C VAL A 52 -6.954 2.052 2.553 1.00 33.40 C ATOM 814 O VAL A 52 -7.638 1.985 3.578 1.00 5.21 O ATOM 815 CB VAL A 52 -7.088 4.534 1.981 1.00 13.13 C ATOM 816 CG1 VAL A 52 -5.638 4.750 2.473 1.00 2.53 C ATOM 817 CG2 VAL A 52 -7.461 5.565 0.896 1.00 31.54 C ATOM 0 H VAL A 52 -9.357 3.502 1.516 1.00 41.02 H new ATOM 0 HA VAL A 52 -6.677 2.904 0.585 1.00 1.22 H new ATOM 0 HB VAL A 52 -7.745 4.681 2.838 1.00 13.13 H new ATOM 0 HG11 VAL A 52 -5.523 5.775 2.826 1.00 2.53 H new ATOM 0 HG12 VAL A 52 -5.424 4.059 3.288 1.00 2.53 H new ATOM 0 HG13 VAL A 52 -4.944 4.569 1.652 1.00 2.53 H new ATOM 0 HG21 VAL A 52 -7.296 6.572 1.279 1.00 31.54 H new ATOM 0 HG22 VAL A 52 -6.840 5.406 0.014 1.00 31.54 H new ATOM 0 HG23 VAL A 52 -8.511 5.446 0.627 1.00 31.54 H new ATOM 827 N ILE A 53 -5.923 1.239 2.315 1.00 60.10 N ATOM 828 CA ILE A 53 -5.315 0.383 3.350 1.00 60.32 C ATOM 829 C ILE A 53 -3.941 0.968 3.708 1.00 43.22 C ATOM 830 O ILE A 53 -3.297 1.604 2.867 1.00 74.33 O ATOM 831 CB ILE A 53 -5.185 -1.138 2.919 1.00 74.50 C ATOM 832 CG1 ILE A 53 -4.209 -1.339 1.715 1.00 74.22 C ATOM 833 CG2 ILE A 53 -6.579 -1.731 2.603 1.00 62.21 C ATOM 834 CD1 ILE A 53 -3.948 -2.790 1.329 1.00 61.41 C ATOM 0 H ILE A 53 -5.481 1.151 1.400 1.00 60.10 H new ATOM 0 HA ILE A 53 -5.976 0.380 4.217 1.00 60.32 H new ATOM 0 HB ILE A 53 -4.754 -1.675 3.764 1.00 74.50 H new ATOM 0 HG12 ILE A 53 -4.613 -0.816 0.848 1.00 74.22 H new ATOM 0 HG13 ILE A 53 -3.257 -0.867 1.957 1.00 74.22 H new ATOM 0 HG21 ILE A 53 -6.472 -2.775 2.309 1.00 62.21 H new ATOM 0 HG22 ILE A 53 -7.211 -1.666 3.489 1.00 62.21 H new ATOM 0 HG23 ILE A 53 -7.037 -1.170 1.789 1.00 62.21 H new ATOM 0 HD11 ILE A 53 -3.260 -2.824 0.485 1.00 61.41 H new ATOM 0 HD12 ILE A 53 -3.510 -3.319 2.176 1.00 61.41 H new ATOM 0 HD13 ILE A 53 -4.888 -3.267 1.050 1.00 61.41 H new ATOM 846 N CYS A 54 -3.512 0.773 4.953 1.00 62.51 N ATOM 847 CA CYS A 54 -2.251 1.319 5.471 1.00 31.51 C ATOM 848 C CYS A 54 -1.250 0.184 5.664 1.00 12.52 C ATOM 849 O CYS A 54 -1.511 -0.766 6.417 1.00 63.11 O ATOM 850 CB CYS A 54 -2.513 2.052 6.794 1.00 20.23 C ATOM 851 SG CYS A 54 -1.027 2.664 7.653 1.00 14.04 S ATOM 0 H CYS A 54 -4.032 0.227 5.640 1.00 62.51 H new ATOM 0 HA CYS A 54 -1.834 2.032 4.760 1.00 31.51 H new ATOM 0 HB2 CYS A 54 -3.173 2.897 6.598 1.00 20.23 H new ATOM 0 HB3 CYS A 54 -3.048 1.379 7.464 1.00 20.23 H new ATOM 856 N VAL A 55 -0.122 0.265 4.937 1.00 70.34 N ATOM 857 CA VAL A 55 0.947 -0.743 4.982 1.00 52.12 C ATOM 858 C VAL A 55 2.277 -0.065 5.330 1.00 24.32 C ATOM 859 O VAL A 55 2.446 1.151 5.137 1.00 3.20 O ATOM 860 CB VAL A 55 1.077 -1.524 3.610 1.00 70.30 C ATOM 861 CG1 VAL A 55 -0.232 -2.253 3.251 1.00 34.53 C ATOM 862 CG2 VAL A 55 1.513 -0.604 2.451 1.00 4.15 C ATOM 0 H VAL A 55 0.073 1.036 4.299 1.00 70.34 H new ATOM 0 HA VAL A 55 0.692 -1.472 5.751 1.00 52.12 H new ATOM 0 HB VAL A 55 1.861 -2.268 3.753 1.00 70.30 H new ATOM 0 HG11 VAL A 55 -0.108 -2.779 2.304 1.00 34.53 H new ATOM 0 HG12 VAL A 55 -0.476 -2.970 4.035 1.00 34.53 H new ATOM 0 HG13 VAL A 55 -1.040 -1.527 3.160 1.00 34.53 H new ATOM 0 HG21 VAL A 55 1.588 -1.186 1.533 1.00 4.15 H new ATOM 0 HG22 VAL A 55 0.777 0.189 2.319 1.00 4.15 H new ATOM 0 HG23 VAL A 55 2.483 -0.164 2.681 1.00 4.15 H new ATOM 872 N ASN A 56 3.202 -0.851 5.883 1.00 44.33 N ATOM 873 CA ASN A 56 4.603 -0.437 6.050 1.00 22.23 C ATOM 874 C ASN A 56 5.324 -0.582 4.691 1.00 25.05 C ATOM 875 O ASN A 56 4.916 -1.425 3.879 1.00 45.21 O ATOM 876 CB ASN A 56 5.313 -1.297 7.140 1.00 73.43 C ATOM 877 CG ASN A 56 4.695 -1.167 8.539 1.00 21.44 C ATOM 878 OD1 ASN A 56 4.101 -0.145 8.893 1.00 61.10 O ATOM 879 ND2 ASN A 56 4.865 -2.189 9.359 1.00 31.55 N ATOM 0 H ASN A 56 3.006 -1.791 6.228 1.00 44.33 H new ATOM 0 HA ASN A 56 4.638 0.601 6.379 1.00 22.23 H new ATOM 0 HB2 ASN A 56 5.285 -2.344 6.837 1.00 73.43 H new ATOM 0 HB3 ASN A 56 6.363 -1.008 7.190 1.00 73.43 H new ATOM 0 HD21 ASN A 56 4.501 -2.145 10.311 1.00 31.55 H new ATOM 0 HD22 ASN A 56 5.360 -3.022 9.040 1.00 31.55 H new ATOM 886 N PRO A 57 6.405 0.212 4.409 1.00 2.21 N ATOM 887 CA PRO A 57 7.204 0.038 3.165 1.00 13.12 C ATOM 888 C PRO A 57 7.894 -1.344 3.131 1.00 40.22 C ATOM 889 O PRO A 57 8.131 -1.910 2.063 1.00 22.52 O ATOM 890 CB PRO A 57 8.223 1.207 3.227 1.00 23.41 C ATOM 891 CG PRO A 57 8.315 1.563 4.680 1.00 65.14 C ATOM 892 CD PRO A 57 6.926 1.332 5.241 1.00 14.40 C ATOM 0 HA PRO A 57 6.601 0.064 2.257 1.00 13.12 H new ATOM 0 HB2 PRO A 57 9.193 0.906 2.832 1.00 23.41 H new ATOM 0 HB3 PRO A 57 7.886 2.056 2.633 1.00 23.41 H new ATOM 0 HG2 PRO A 57 9.053 0.943 5.190 1.00 65.14 H new ATOM 0 HG3 PRO A 57 8.624 2.600 4.811 1.00 65.14 H new ATOM 0 HD2 PRO A 57 6.957 1.068 6.298 1.00 14.40 H new ATOM 0 HD3 PRO A 57 6.303 2.222 5.153 1.00 14.40 H new ATOM 900 N ARG A 58 8.157 -1.887 4.333 1.00 71.31 N ATOM 901 CA ARG A 58 8.841 -3.178 4.530 1.00 61.35 C ATOM 902 C ARG A 58 7.853 -4.321 4.823 1.00 72.33 C ATOM 903 O ARG A 58 8.287 -5.414 5.211 1.00 31.12 O ATOM 904 CB ARG A 58 9.885 -3.034 5.678 1.00 62.55 C ATOM 905 CG ARG A 58 11.030 -2.035 5.390 1.00 21.33 C ATOM 906 CD ARG A 58 11.992 -2.514 4.284 1.00 30.44 C ATOM 907 NE ARG A 58 12.714 -3.734 4.702 1.00 23.31 N ATOM 908 CZ ARG A 58 12.725 -4.914 4.045 1.00 22.13 C ATOM 909 NH1 ARG A 58 12.042 -5.083 2.912 1.00 5.11 N ATOM 910 NH2 ARG A 58 13.408 -5.936 4.549 1.00 43.21 N ATOM 0 H ARG A 58 7.896 -1.434 5.209 1.00 71.31 H new ATOM 0 HA ARG A 58 9.350 -3.441 3.603 1.00 61.35 H new ATOM 0 HB2 ARG A 58 9.367 -2.720 6.584 1.00 62.55 H new ATOM 0 HB3 ARG A 58 10.318 -4.013 5.881 1.00 62.55 H new ATOM 0 HG2 ARG A 58 10.602 -1.076 5.099 1.00 21.33 H new ATOM 0 HG3 ARG A 58 11.596 -1.867 6.306 1.00 21.33 H new ATOM 0 HD2 ARG A 58 11.431 -2.714 3.371 1.00 30.44 H new ATOM 0 HD3 ARG A 58 12.708 -1.725 4.053 1.00 30.44 H new ATOM 0 HE ARG A 58 13.253 -3.680 5.566 1.00 23.31 H new ATOM 0 HH11 ARG A 58 11.497 -4.312 2.525 1.00 5.11 H new ATOM 0 HH12 ARG A 58 12.065 -5.983 2.432 1.00 5.11 H new ATOM 0 HH21 ARG A 58 13.918 -5.826 5.425 1.00 43.21 H new ATOM 0 HH22 ARG A 58 13.422 -6.831 4.060 1.00 43.21 H new ATOM 924 N ALA A 59 6.535 -4.083 4.606 1.00 15.52 N ATOM 925 CA ALA A 59 5.486 -5.117 4.785 1.00 22.00 C ATOM 926 C ALA A 59 5.763 -6.319 3.850 1.00 74.40 C ATOM 927 O ALA A 59 6.063 -6.129 2.665 1.00 61.14 O ATOM 928 CB ALA A 59 4.079 -4.524 4.553 1.00 22.50 C ATOM 0 H ALA A 59 6.173 -3.178 4.305 1.00 15.52 H new ATOM 0 HA ALA A 59 5.516 -5.475 5.814 1.00 22.00 H new ATOM 0 HB1 ALA A 59 3.329 -5.303 4.690 1.00 22.50 H new ATOM 0 HB2 ALA A 59 3.901 -3.719 5.266 1.00 22.50 H new ATOM 0 HB3 ALA A 59 4.013 -4.131 3.538 1.00 22.50 H new ATOM 934 N LYS A 60 5.661 -7.546 4.403 1.00 33.22 N ATOM 935 CA LYS A 60 6.169 -8.774 3.749 1.00 3.10 C ATOM 936 C LYS A 60 5.440 -9.098 2.424 1.00 32.25 C ATOM 937 O LYS A 60 6.089 -9.457 1.439 1.00 73.22 O ATOM 938 CB LYS A 60 6.129 -9.977 4.736 1.00 3.11 C ATOM 939 CG LYS A 60 4.737 -10.313 5.302 1.00 71.13 C ATOM 940 CD LYS A 60 4.785 -11.450 6.344 1.00 61.43 C ATOM 941 CE LYS A 60 3.405 -11.763 6.935 1.00 33.55 C ATOM 942 NZ LYS A 60 2.444 -12.263 5.914 1.00 54.10 N ATOM 0 H LYS A 60 5.227 -7.715 5.310 1.00 33.22 H new ATOM 0 HA LYS A 60 7.208 -8.585 3.478 1.00 3.10 H new ATOM 0 HB2 LYS A 60 6.519 -10.858 4.226 1.00 3.11 H new ATOM 0 HB3 LYS A 60 6.801 -9.767 5.568 1.00 3.11 H new ATOM 0 HG2 LYS A 60 4.309 -9.421 5.760 1.00 71.13 H new ATOM 0 HG3 LYS A 60 4.075 -10.600 4.485 1.00 71.13 H new ATOM 0 HD2 LYS A 60 5.190 -12.349 5.878 1.00 61.43 H new ATOM 0 HD3 LYS A 60 5.467 -11.173 7.148 1.00 61.43 H new ATOM 0 HE2 LYS A 60 3.512 -12.508 7.723 1.00 33.55 H new ATOM 0 HE3 LYS A 60 3.000 -10.864 7.399 1.00 33.55 H new ATOM 0 HZ1 LYS A 60 1.556 -12.539 6.379 1.00 54.10 H new ATOM 0 HZ2 LYS A 60 2.253 -11.512 5.220 1.00 54.10 H new ATOM 0 HZ3 LYS A 60 2.851 -13.088 5.428 1.00 54.10 H new ATOM 956 N TRP A 61 4.100 -8.926 2.380 1.00 52.01 N ATOM 957 CA TRP A 61 3.301 -9.269 1.176 1.00 23.51 C ATOM 958 C TRP A 61 3.422 -8.199 0.078 1.00 52.31 C ATOM 959 O TRP A 61 3.115 -8.469 -1.088 1.00 22.14 O ATOM 960 CB TRP A 61 1.819 -9.535 1.536 1.00 52.35 C ATOM 961 CG TRP A 61 1.020 -8.346 2.029 1.00 41.52 C ATOM 962 CD1 TRP A 61 0.852 -7.946 3.325 1.00 34.32 C ATOM 963 CD2 TRP A 61 0.263 -7.421 1.224 1.00 63.43 C ATOM 964 NE1 TRP A 61 0.044 -6.840 3.372 1.00 54.54 N ATOM 965 CE2 TRP A 61 -0.330 -6.502 2.098 1.00 33.30 C ATOM 966 CE3 TRP A 61 0.033 -7.289 -0.154 1.00 40.12 C ATOM 967 CZ2 TRP A 61 -1.136 -5.466 1.648 1.00 42.32 C ATOM 968 CZ3 TRP A 61 -0.763 -6.256 -0.600 1.00 10.31 C ATOM 969 CH2 TRP A 61 -1.343 -5.356 0.301 1.00 24.24 C ATOM 0 H TRP A 61 3.551 -8.555 3.155 1.00 52.01 H new ATOM 0 HA TRP A 61 3.718 -10.192 0.773 1.00 23.51 H new ATOM 0 HB2 TRP A 61 1.321 -9.939 0.655 1.00 52.35 H new ATOM 0 HB3 TRP A 61 1.788 -10.309 2.303 1.00 52.35 H new ATOM 0 HD1 TRP A 61 1.291 -8.430 4.185 1.00 34.32 H new ATOM 0 HE1 TRP A 61 -0.235 -6.347 4.220 1.00 54.54 H new ATOM 0 HE3 TRP A 61 0.472 -7.985 -0.853 1.00 40.12 H new ATOM 0 HZ2 TRP A 61 -1.585 -4.769 2.340 1.00 42.32 H new ATOM 0 HZ3 TRP A 61 -0.941 -6.140 -1.659 1.00 10.31 H new ATOM 0 HH2 TRP A 61 -1.967 -4.559 -0.075 1.00 24.24 H new ATOM 980 N LEU A 62 3.889 -6.994 0.461 1.00 3.12 N ATOM 981 CA LEU A 62 4.089 -5.860 -0.466 1.00 52.12 C ATOM 982 C LEU A 62 5.183 -6.193 -1.511 1.00 51.50 C ATOM 983 O LEU A 62 5.191 -5.624 -2.604 1.00 30.43 O ATOM 984 CB LEU A 62 4.441 -4.582 0.346 1.00 1.14 C ATOM 985 CG LEU A 62 4.603 -3.243 -0.451 1.00 33.13 C ATOM 986 CD1 LEU A 62 3.294 -2.825 -1.150 1.00 2.20 C ATOM 987 CD2 LEU A 62 5.124 -2.114 0.463 1.00 15.53 C ATOM 0 H LEU A 62 4.139 -6.778 1.426 1.00 3.12 H new ATOM 0 HA LEU A 62 3.166 -5.675 -1.016 1.00 52.12 H new ATOM 0 HB2 LEU A 62 3.664 -4.435 1.097 1.00 1.14 H new ATOM 0 HB3 LEU A 62 5.371 -4.769 0.882 1.00 1.14 H new ATOM 0 HG LEU A 62 5.343 -3.421 -1.231 1.00 33.13 H new ATOM 0 HD11 LEU A 62 3.452 -1.892 -1.690 1.00 2.20 H new ATOM 0 HD12 LEU A 62 2.991 -3.603 -1.851 1.00 2.20 H new ATOM 0 HD13 LEU A 62 2.512 -2.684 -0.404 1.00 2.20 H new ATOM 0 HD21 LEU A 62 5.227 -1.196 -0.116 1.00 15.53 H new ATOM 0 HD22 LEU A 62 4.419 -1.952 1.278 1.00 15.53 H new ATOM 0 HD23 LEU A 62 6.094 -2.396 0.873 1.00 15.53 H new ATOM 999 N GLN A 63 6.056 -7.174 -1.170 1.00 41.30 N ATOM 1000 CA GLN A 63 7.098 -7.711 -2.077 1.00 62.31 C ATOM 1001 C GLN A 63 6.524 -8.254 -3.410 1.00 5.33 C ATOM 1002 O GLN A 63 7.247 -8.313 -4.397 1.00 52.12 O ATOM 1003 CB GLN A 63 7.909 -8.824 -1.365 1.00 23.11 C ATOM 1004 CG GLN A 63 8.795 -8.349 -0.202 1.00 23.55 C ATOM 1005 CD GLN A 63 9.857 -7.345 -0.646 1.00 44.41 C ATOM 1006 OE1 GLN A 63 9.648 -6.137 -0.607 1.00 33.44 O ATOM 1007 NE2 GLN A 63 10.983 -7.844 -1.120 1.00 33.12 N ATOM 0 H GLN A 63 6.055 -7.617 -0.251 1.00 41.30 H new ATOM 0 HA GLN A 63 7.750 -6.874 -2.327 1.00 62.31 H new ATOM 0 HB2 GLN A 63 7.213 -9.573 -0.987 1.00 23.11 H new ATOM 0 HB3 GLN A 63 8.541 -9.319 -2.103 1.00 23.11 H new ATOM 0 HG2 GLN A 63 8.168 -7.894 0.565 1.00 23.55 H new ATOM 0 HG3 GLN A 63 9.283 -9.211 0.254 1.00 23.55 H new ATOM 0 HE21 GLN A 63 11.125 -8.854 -1.138 1.00 33.12 H new ATOM 0 HE22 GLN A 63 11.711 -7.220 -1.468 1.00 33.12 H new ATOM 1016 N ARG A 64 5.232 -8.644 -3.415 1.00 24.04 N ATOM 1017 CA ARG A 64 4.528 -9.081 -4.642 1.00 32.10 C ATOM 1018 C ARG A 64 4.433 -7.917 -5.646 1.00 25.52 C ATOM 1019 O ARG A 64 4.763 -8.068 -6.821 1.00 62.31 O ATOM 1020 CB ARG A 64 3.101 -9.603 -4.310 1.00 30.23 C ATOM 1021 CG ARG A 64 3.069 -10.908 -3.487 1.00 74.22 C ATOM 1022 CD ARG A 64 1.640 -11.415 -3.220 1.00 61.24 C ATOM 1023 NE ARG A 64 1.648 -12.757 -2.610 1.00 20.15 N ATOM 1024 CZ ARG A 64 0.599 -13.598 -2.575 1.00 0.31 C ATOM 1025 NH1 ARG A 64 -0.569 -13.253 -3.111 1.00 61.42 N ATOM 1026 NH2 ARG A 64 0.736 -14.790 -2.009 1.00 4.23 N ATOM 0 H ARG A 64 4.651 -8.665 -2.577 1.00 24.04 H new ATOM 0 HA ARG A 64 5.101 -9.895 -5.086 1.00 32.10 H new ATOM 0 HB2 ARG A 64 2.564 -8.829 -3.761 1.00 30.23 H new ATOM 0 HB3 ARG A 64 2.561 -9.764 -5.243 1.00 30.23 H new ATOM 0 HG2 ARG A 64 3.629 -11.679 -4.016 1.00 74.22 H new ATOM 0 HG3 ARG A 64 3.574 -10.743 -2.535 1.00 74.22 H new ATOM 0 HD2 ARG A 64 1.123 -10.718 -2.561 1.00 61.24 H new ATOM 0 HD3 ARG A 64 1.082 -11.443 -4.156 1.00 61.24 H new ATOM 0 HE ARG A 64 2.518 -13.073 -2.181 1.00 20.15 H new ATOM 0 HH11 ARG A 64 -0.677 -12.341 -3.555 1.00 61.42 H new ATOM 0 HH12 ARG A 64 -1.357 -13.900 -3.078 1.00 61.42 H new ATOM 0 HH21 ARG A 64 1.632 -15.063 -1.605 1.00 4.23 H new ATOM 0 HH22 ARG A 64 -0.055 -15.434 -1.978 1.00 4.23 H new ATOM 1040 N LEU A 65 4.025 -6.746 -5.132 1.00 52.34 N ATOM 1041 CA LEU A 65 3.795 -5.534 -5.942 1.00 61.24 C ATOM 1042 C LEU A 65 5.137 -4.878 -6.324 1.00 14.35 C ATOM 1043 O LEU A 65 5.296 -4.391 -7.453 1.00 73.41 O ATOM 1044 CB LEU A 65 2.875 -4.521 -5.180 1.00 41.42 C ATOM 1045 CG LEU A 65 1.320 -4.799 -5.166 1.00 40.23 C ATOM 1046 CD1 LEU A 65 0.710 -4.734 -6.588 1.00 12.23 C ATOM 1047 CD2 LEU A 65 0.947 -6.127 -4.447 1.00 35.43 C ATOM 0 H LEU A 65 3.844 -6.610 -4.137 1.00 52.34 H new ATOM 0 HA LEU A 65 3.284 -5.826 -6.859 1.00 61.24 H new ATOM 0 HB2 LEU A 65 3.215 -4.473 -4.146 1.00 41.42 H new ATOM 0 HB3 LEU A 65 3.034 -3.534 -5.614 1.00 41.42 H new ATOM 0 HG LEU A 65 0.877 -3.995 -4.578 1.00 40.23 H new ATOM 0 HD11 LEU A 65 -0.361 -4.931 -6.534 1.00 12.23 H new ATOM 0 HD12 LEU A 65 0.876 -3.743 -7.010 1.00 12.23 H new ATOM 0 HD13 LEU A 65 1.185 -5.483 -7.222 1.00 12.23 H new ATOM 0 HD21 LEU A 65 -0.134 -6.262 -4.470 1.00 35.43 H new ATOM 0 HD22 LEU A 65 1.428 -6.963 -4.954 1.00 35.43 H new ATOM 0 HD23 LEU A 65 1.285 -6.088 -3.412 1.00 35.43 H new ATOM 1059 N LEU A 66 6.094 -4.902 -5.379 1.00 53.52 N ATOM 1060 CA LEU A 66 7.441 -4.336 -5.574 1.00 74.14 C ATOM 1061 C LEU A 66 8.228 -5.159 -6.609 1.00 73.33 C ATOM 1062 O LEU A 66 8.985 -4.595 -7.400 1.00 34.11 O ATOM 1063 CB LEU A 66 8.205 -4.254 -4.220 1.00 21.31 C ATOM 1064 CG LEU A 66 7.547 -3.356 -3.117 1.00 74.34 C ATOM 1065 CD1 LEU A 66 8.354 -3.387 -1.803 1.00 55.05 C ATOM 1066 CD2 LEU A 66 7.333 -1.902 -3.603 1.00 3.12 C ATOM 0 H LEU A 66 5.955 -5.315 -4.457 1.00 53.52 H new ATOM 0 HA LEU A 66 7.338 -3.322 -5.960 1.00 74.14 H new ATOM 0 HB2 LEU A 66 8.312 -5.264 -3.823 1.00 21.31 H new ATOM 0 HB3 LEU A 66 9.210 -3.880 -4.414 1.00 21.31 H new ATOM 0 HG LEU A 66 6.563 -3.779 -2.914 1.00 74.34 H new ATOM 0 HD11 LEU A 66 7.867 -2.753 -1.062 1.00 55.05 H new ATOM 0 HD12 LEU A 66 8.402 -4.410 -1.430 1.00 55.05 H new ATOM 0 HD13 LEU A 66 9.364 -3.020 -1.987 1.00 55.05 H new ATOM 0 HD21 LEU A 66 6.875 -1.316 -2.806 1.00 3.12 H new ATOM 0 HD22 LEU A 66 8.294 -1.462 -3.870 1.00 3.12 H new ATOM 0 HD23 LEU A 66 6.679 -1.902 -4.475 1.00 3.12 H new ATOM 1078 N ARG A 67 8.021 -6.492 -6.617 1.00 65.45 N ATOM 1079 CA ARG A 67 8.653 -7.382 -7.609 1.00 11.34 C ATOM 1080 C ARG A 67 7.966 -7.243 -8.980 1.00 40.22 C ATOM 1081 O ARG A 67 8.642 -7.197 -10.008 1.00 1.30 O ATOM 1082 CB ARG A 67 8.618 -8.864 -7.140 1.00 23.34 C ATOM 1083 CG ARG A 67 9.280 -9.852 -8.126 1.00 25.54 C ATOM 1084 CD ARG A 67 9.315 -11.307 -7.619 1.00 51.24 C ATOM 1085 NE ARG A 67 9.954 -12.201 -8.600 1.00 62.50 N ATOM 1086 CZ ARG A 67 9.622 -13.478 -8.832 1.00 4.13 C ATOM 1087 NH1 ARG A 67 8.626 -14.065 -8.164 1.00 12.45 N ATOM 1088 NH2 ARG A 67 10.296 -14.170 -9.734 1.00 44.51 N ATOM 0 H ARG A 67 7.421 -6.974 -5.947 1.00 65.45 H new ATOM 0 HA ARG A 67 9.696 -7.080 -7.706 1.00 11.34 H new ATOM 0 HB2 ARG A 67 9.118 -8.941 -6.175 1.00 23.34 H new ATOM 0 HB3 ARG A 67 7.581 -9.161 -6.986 1.00 23.34 H new ATOM 0 HG2 ARG A 67 8.742 -9.820 -9.074 1.00 25.54 H new ATOM 0 HG3 ARG A 67 10.299 -9.522 -8.327 1.00 25.54 H new ATOM 0 HD2 ARG A 67 9.858 -11.352 -6.675 1.00 51.24 H new ATOM 0 HD3 ARG A 67 8.300 -11.649 -7.419 1.00 51.24 H new ATOM 0 HE ARG A 67 10.718 -11.813 -9.153 1.00 62.50 H new ATOM 0 HH11 ARG A 67 8.103 -13.540 -7.463 1.00 12.45 H new ATOM 0 HH12 ARG A 67 8.388 -15.038 -8.355 1.00 12.45 H new ATOM 0 HH21 ARG A 67 11.061 -13.731 -10.246 1.00 44.51 H new ATOM 0 HH22 ARG A 67 10.051 -15.143 -9.918 1.00 44.51 H new ATOM 1102 N HIS A 68 6.620 -7.155 -8.973 1.00 53.14 N ATOM 1103 CA HIS A 68 5.811 -7.156 -10.214 1.00 13.44 C ATOM 1104 C HIS A 68 6.013 -5.865 -11.048 1.00 13.31 C ATOM 1105 O HIS A 68 6.004 -5.919 -12.283 1.00 61.34 O ATOM 1106 CB HIS A 68 4.312 -7.373 -9.886 1.00 41.33 C ATOM 1107 CG HIS A 68 3.427 -7.453 -11.102 1.00 61.33 C ATOM 1108 ND1 HIS A 68 2.547 -6.459 -11.461 1.00 0.10 N ATOM 1109 CD2 HIS A 68 3.292 -8.420 -12.040 1.00 63.12 C ATOM 1110 CE1 HIS A 68 1.920 -6.807 -12.562 1.00 50.23 C ATOM 1111 NE2 HIS A 68 2.347 -7.994 -12.930 1.00 64.35 N ATOM 0 H HIS A 68 6.067 -7.082 -8.119 1.00 53.14 H new ATOM 0 HA HIS A 68 6.160 -7.987 -10.827 1.00 13.44 H new ATOM 0 HB2 HIS A 68 4.206 -8.292 -9.310 1.00 41.33 H new ATOM 0 HB3 HIS A 68 3.967 -6.557 -9.251 1.00 41.33 H new ATOM 0 HD2 HIS A 68 3.831 -9.355 -12.078 1.00 63.12 H new ATOM 0 HE1 HIS A 68 1.178 -6.216 -13.078 1.00 50.23 H new ATOM 0 HE2 HIS A 68 2.025 -8.513 -13.747 1.00 64.35 H new ATOM 1120 N VAL A 69 6.184 -4.710 -10.370 1.00 25.23 N ATOM 1121 CA VAL A 69 6.504 -3.429 -11.057 1.00 41.51 C ATOM 1122 C VAL A 69 7.967 -3.453 -11.579 1.00 15.53 C ATOM 1123 O VAL A 69 8.289 -2.835 -12.596 1.00 70.33 O ATOM 1124 CB VAL A 69 6.248 -2.173 -10.128 1.00 0.23 C ATOM 1125 CG1 VAL A 69 7.209 -2.122 -8.922 1.00 45.04 C ATOM 1126 CG2 VAL A 69 6.285 -0.847 -10.928 1.00 61.55 C ATOM 0 H VAL A 69 6.108 -4.632 -9.356 1.00 25.23 H new ATOM 0 HA VAL A 69 5.829 -3.330 -11.907 1.00 41.51 H new ATOM 0 HB VAL A 69 5.241 -2.292 -9.727 1.00 0.23 H new ATOM 0 HG11 VAL A 69 6.989 -1.241 -8.319 1.00 45.04 H new ATOM 0 HG12 VAL A 69 7.080 -3.019 -8.316 1.00 45.04 H new ATOM 0 HG13 VAL A 69 8.238 -2.070 -9.278 1.00 45.04 H new ATOM 0 HG21 VAL A 69 6.105 -0.010 -10.253 1.00 61.55 H new ATOM 0 HG22 VAL A 69 7.263 -0.732 -11.396 1.00 61.55 H new ATOM 0 HG23 VAL A 69 5.514 -0.865 -11.698 1.00 61.55 H new ATOM 1136 N GLN A 70 8.826 -4.217 -10.877 1.00 42.24 N ATOM 1137 CA GLN A 70 10.239 -4.422 -11.252 1.00 53.34 C ATOM 1138 C GLN A 70 10.367 -5.466 -12.391 1.00 52.21 C ATOM 1139 O GLN A 70 11.395 -5.528 -13.067 1.00 30.44 O ATOM 1140 CB GLN A 70 11.040 -4.859 -9.990 1.00 32.12 C ATOM 1141 CG GLN A 70 12.575 -4.970 -10.171 1.00 41.35 C ATOM 1142 CD GLN A 70 13.260 -3.644 -10.549 1.00 53.43 C ATOM 1143 OE1 GLN A 70 12.826 -2.557 -10.149 1.00 11.41 O ATOM 1144 NE2 GLN A 70 14.340 -3.720 -11.319 1.00 33.54 N ATOM 0 H GLN A 70 8.557 -4.713 -10.027 1.00 42.24 H new ATOM 0 HA GLN A 70 10.652 -3.487 -11.630 1.00 53.34 H new ATOM 0 HB2 GLN A 70 10.838 -4.147 -9.190 1.00 32.12 H new ATOM 0 HB3 GLN A 70 10.661 -5.826 -9.659 1.00 32.12 H new ATOM 0 HG2 GLN A 70 13.013 -5.342 -9.245 1.00 41.35 H new ATOM 0 HG3 GLN A 70 12.787 -5.709 -10.944 1.00 41.35 H new ATOM 0 HE21 GLN A 70 14.678 -4.629 -11.636 1.00 33.54 H new ATOM 0 HE22 GLN A 70 14.832 -2.869 -11.594 1.00 33.54 H new