USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 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: B 106 GLN : amide:sc= -0.403 X(o=-1.5e-06,f=-0.29) USER MOD Set 1.2: B 110 TYR OH : rot 108:sc= 0.403 USER MOD Set 2.1: A 20 ASN : amide:sc= -2.85! K(o=-4.7!,f=-2) USER MOD Set 2.2: A 24 GLN : amide:sc= -1.83! K(o=-4.7!,f=-2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0256 K(o=-0.026,f=-0.91) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.77! K(o=-1.8!,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc=-0.00695 (180deg=-0.0951) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc=-0.00253 (180deg=-0.16) USER MOD Single : B 107 ASN : amide:sc= -1.1 K(o=-1.1,f=-0.28) USER MOD Single : B 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 115 GLN : amide:sc= -0.878 K(o=-0.88,f=0) USER MOD Single : B 123 LYS NZ :NH3+ -166:sc= -0.619 (180deg=-0.93) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.133 6.749 5.607 1.00 0.00 N ATOM 247 CA LEU A 16 14.489 6.836 4.304 1.00 0.00 C ATOM 248 C LEU A 16 13.499 5.690 4.126 1.00 0.00 C ATOM 249 O LEU A 16 12.411 5.869 3.574 1.00 0.00 O ATOM 250 CB LEU A 16 15.539 6.809 3.195 1.00 0.00 C ATOM 251 CG LEU A 16 15.029 7.117 1.790 1.00 0.00 C ATOM 252 CD1 LEU A 16 14.322 8.466 1.763 1.00 0.00 C ATOM 253 CD2 LEU A 16 16.191 7.095 0.817 1.00 0.00 C ATOM 0 HA LEU A 16 13.943 7.778 4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 16 16.321 7.527 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 16 16.004 5.823 3.184 1.00 0.00 H new ATOM 0 HG LEU A 16 14.306 6.357 1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.965 8.669 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.476 8.447 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 16 15.018 9.248 2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.829 7.315 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.925 7.845 1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.656 6.109 0.827 1.00 0.00 H new ATOM 265 N VAL A 17 13.881 4.508 4.599 1.00 0.00 N ATOM 266 CA VAL A 17 12.981 3.361 4.575 1.00 0.00 C ATOM 267 C VAL A 17 11.810 3.616 5.517 1.00 0.00 C ATOM 268 O VAL A 17 10.675 3.247 5.231 1.00 0.00 O ATOM 269 CB VAL A 17 13.688 2.031 4.952 1.00 0.00 C ATOM 270 CG1 VAL A 17 15.149 2.068 4.551 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.529 1.701 6.431 1.00 0.00 C ATOM 0 H VAL A 17 14.800 4.320 5.000 1.00 0.00 H new ATOM 0 HA VAL A 17 12.626 3.247 3.551 1.00 0.00 H new ATOM 0 HB VAL A 17 13.201 1.231 4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.625 1.126 4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 17 15.227 2.215 3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.647 2.889 5.066 1.00 0.00 H new ATOM 0 HG21 VAL A 17 14.039 0.763 6.651 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.964 2.500 7.031 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.470 1.603 6.670 1.00 0.00 H new ATOM 281 N THR A 18 12.096 4.284 6.628 1.00 0.00 N ATOM 282 CA THR A 18 11.072 4.638 7.587 1.00 0.00 C ATOM 283 C THR A 18 10.044 5.548 6.920 1.00 0.00 C ATOM 284 O THR A 18 8.838 5.353 7.066 1.00 0.00 O ATOM 285 CB THR A 18 11.698 5.313 8.840 1.00 0.00 C ATOM 286 OG1 THR A 18 11.369 4.566 10.019 1.00 0.00 O ATOM 287 CG2 THR A 18 11.245 6.759 9.011 1.00 0.00 C ATOM 0 H THR A 18 13.035 4.590 6.882 1.00 0.00 H new ATOM 0 HA THR A 18 10.569 3.733 7.926 1.00 0.00 H new ATOM 0 HB THR A 18 12.778 5.321 8.691 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.769 4.998 10.802 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.711 7.184 9.900 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.539 7.338 8.136 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.161 6.790 9.119 1.00 0.00 H new ATOM 295 N GLU A 19 10.543 6.495 6.132 1.00 0.00 N ATOM 296 CA GLU A 19 9.706 7.473 5.465 1.00 0.00 C ATOM 297 C GLU A 19 8.667 6.809 4.585 1.00 0.00 C ATOM 298 O GLU A 19 7.500 7.197 4.608 1.00 0.00 O ATOM 299 CB GLU A 19 10.572 8.412 4.634 1.00 0.00 C ATOM 300 CG GLU A 19 11.474 9.287 5.488 1.00 0.00 C ATOM 301 CD GLU A 19 10.732 10.432 6.147 1.00 0.00 C ATOM 302 OE1 GLU A 19 10.441 10.342 7.356 1.00 0.00 O ATOM 303 OE2 GLU A 19 10.448 11.435 5.458 1.00 0.00 O ATOM 0 H GLU A 19 11.539 6.602 5.941 1.00 0.00 H new ATOM 0 HA GLU A 19 9.178 8.043 6.230 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.184 7.825 3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.930 9.046 4.023 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.944 8.674 6.257 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.275 9.689 4.868 1.00 0.00 H new ATOM 310 N ASN A 20 9.074 5.794 3.830 1.00 0.00 N ATOM 311 CA ASN A 20 8.159 5.167 2.893 1.00 0.00 C ATOM 312 C ASN A 20 7.195 4.218 3.604 1.00 0.00 C ATOM 313 O ASN A 20 6.109 3.972 3.108 1.00 0.00 O ATOM 314 CB ASN A 20 8.891 4.449 1.744 1.00 0.00 C ATOM 315 CG ASN A 20 9.502 3.121 2.135 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.825 2.096 2.146 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.794 3.116 2.405 1.00 0.00 N ATOM 0 H ASN A 20 10.013 5.397 3.849 1.00 0.00 H new ATOM 0 HA ASN A 20 7.576 5.972 2.445 1.00 0.00 H new ATOM 0 HB2 ASN A 20 8.189 4.287 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.678 5.101 1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.264 2.240 2.633 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.322 3.988 2.386 1.00 0.00 H new ATOM 324 N GLU A 21 7.572 3.694 4.763 1.00 0.00 N ATOM 325 CA GLU A 21 6.671 2.838 5.530 1.00 0.00 C ATOM 326 C GLU A 21 5.575 3.644 6.225 1.00 0.00 C ATOM 327 O GLU A 21 4.436 3.185 6.328 1.00 0.00 O ATOM 328 CB GLU A 21 7.474 2.073 6.568 1.00 0.00 C ATOM 329 CG GLU A 21 8.568 1.227 5.962 1.00 0.00 C ATOM 330 CD GLU A 21 8.063 -0.116 5.476 1.00 0.00 C ATOM 331 OE1 GLU A 21 7.498 -0.870 6.297 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.223 -0.425 4.277 1.00 0.00 O ATOM 0 H GLU A 21 8.486 3.843 5.191 1.00 0.00 H new ATOM 0 HA GLU A 21 6.187 2.149 4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.916 2.780 7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.802 1.433 7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.019 1.765 5.128 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.353 1.070 6.702 1.00 0.00 H new ATOM 339 N GLN A 22 5.924 4.832 6.710 1.00 0.00 N ATOM 340 CA GLN A 22 4.964 5.681 7.423 1.00 0.00 C ATOM 341 C GLN A 22 3.732 5.934 6.574 1.00 0.00 C ATOM 342 O GLN A 22 2.604 5.617 6.959 1.00 0.00 O ATOM 343 CB GLN A 22 5.573 7.040 7.773 1.00 0.00 C ATOM 344 CG GLN A 22 6.885 6.967 8.533 1.00 0.00 C ATOM 345 CD GLN A 22 7.491 8.334 8.768 1.00 0.00 C ATOM 346 OE1 GLN A 22 7.297 9.257 7.976 1.00 0.00 O ATOM 347 NE2 GLN A 22 8.231 8.474 9.853 1.00 0.00 N ATOM 0 H GLN A 22 6.859 5.231 6.625 1.00 0.00 H new ATOM 0 HA GLN A 22 4.695 5.149 8.336 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.733 7.600 6.852 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.854 7.603 8.368 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.720 6.476 9.492 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.591 6.350 7.976 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.367 7.684 10.483 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.667 9.373 10.061 1.00 0.00 H new ATOM 356 N LEU A 23 3.963 6.498 5.403 1.00 0.00 N ATOM 357 CA LEU A 23 2.884 6.969 4.565 1.00 0.00 C ATOM 358 C LEU A 23 2.220 5.830 3.793 1.00 0.00 C ATOM 359 O LEU A 23 1.104 5.988 3.309 1.00 0.00 O ATOM 360 CB LEU A 23 3.362 8.114 3.654 1.00 0.00 C ATOM 361 CG LEU A 23 4.181 7.759 2.413 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.761 9.023 1.813 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.289 6.786 2.719 1.00 0.00 C ATOM 0 H LEU A 23 4.894 6.640 5.012 1.00 0.00 H new ATOM 0 HA LEU A 23 2.107 7.378 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.482 8.666 3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.957 8.796 4.261 1.00 0.00 H new ATOM 0 HG LEU A 23 3.511 7.276 1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.345 8.771 0.928 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.952 9.698 1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.404 9.511 2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.842 6.565 1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.964 7.223 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.864 5.865 3.118 1.00 0.00 H new ATOM 375 N GLN A 24 2.900 4.687 3.690 1.00 0.00 N ATOM 376 CA GLN A 24 2.272 3.461 3.200 1.00 0.00 C ATOM 377 C GLN A 24 0.946 3.215 3.910 1.00 0.00 C ATOM 378 O GLN A 24 -0.077 2.936 3.280 1.00 0.00 O ATOM 379 CB GLN A 24 3.197 2.269 3.420 1.00 0.00 C ATOM 380 CG GLN A 24 4.191 2.067 2.300 1.00 0.00 C ATOM 381 CD GLN A 24 5.008 0.805 2.445 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.558 -0.284 2.089 1.00 0.00 O ATOM 383 NE2 GLN A 24 6.242 0.953 2.881 1.00 0.00 N ATOM 0 H GLN A 24 3.884 4.586 3.939 1.00 0.00 H new ATOM 0 HA GLN A 24 2.084 3.579 2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.738 2.406 4.356 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.595 1.367 3.529 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.657 2.038 1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.863 2.924 2.262 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.575 1.874 3.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.865 0.147 2.933 1.00 0.00 H new ATOM 392 N ARG A 25 0.979 3.342 5.228 1.00 0.00 N ATOM 393 CA ARG A 25 -0.204 3.185 6.055 1.00 0.00 C ATOM 394 C ARG A 25 -1.207 4.303 5.777 1.00 0.00 C ATOM 395 O ARG A 25 -2.408 4.066 5.677 1.00 0.00 O ATOM 396 CB ARG A 25 0.216 3.194 7.525 1.00 0.00 C ATOM 397 CG ARG A 25 -0.656 4.058 8.418 1.00 0.00 C ATOM 398 CD ARG A 25 0.076 4.431 9.694 1.00 0.00 C ATOM 399 NE ARG A 25 -0.741 5.229 10.606 1.00 0.00 N ATOM 400 CZ ARG A 25 -0.252 5.860 11.673 1.00 0.00 C ATOM 401 NH1 ARG A 25 1.042 5.785 11.959 1.00 0.00 N ATOM 402 NH2 ARG A 25 -1.058 6.564 12.453 1.00 0.00 N ATOM 0 H ARG A 25 1.827 3.557 5.752 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.689 2.238 5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.201 2.171 7.902 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.246 3.544 7.594 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.947 4.962 7.884 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.574 3.524 8.664 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.396 3.521 10.202 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.978 4.988 9.440 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.740 5.307 10.415 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.666 5.243 11.361 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.413 6.269 12.777 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.053 6.623 12.237 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.684 7.047 13.270 1.00 0.00 H new ATOM 416 N LEU A 26 -0.690 5.517 5.639 1.00 0.00 N ATOM 417 CA LEU A 26 -1.516 6.705 5.455 1.00 0.00 C ATOM 418 C LEU A 26 -2.288 6.639 4.143 1.00 0.00 C ATOM 419 O LEU A 26 -3.425 7.104 4.055 1.00 0.00 O ATOM 420 CB LEU A 26 -0.622 7.945 5.522 1.00 0.00 C ATOM 421 CG LEU A 26 0.134 8.078 6.852 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.158 9.196 6.802 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.841 8.309 7.996 1.00 0.00 C ATOM 0 H LEU A 26 0.312 5.707 5.651 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.258 6.760 6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.098 7.910 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.234 8.834 5.369 1.00 0.00 H new ATOM 0 HG LEU A 26 0.668 7.143 7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.673 9.261 7.760 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.882 8.991 6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.655 10.141 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.289 8.401 8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.404 9.225 7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.530 7.467 8.063 1.00 0.00 H new ATOM 435 N ILE A 27 -1.669 6.045 3.134 1.00 0.00 N ATOM 436 CA ILE A 27 -2.346 5.765 1.876 1.00 0.00 C ATOM 437 C ILE A 27 -3.486 4.788 2.110 1.00 0.00 C ATOM 438 O ILE A 27 -4.626 5.049 1.736 1.00 0.00 O ATOM 439 CB ILE A 27 -1.383 5.149 0.844 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.228 6.098 0.560 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.117 4.812 -0.447 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.871 5.455 -0.248 1.00 0.00 C ATOM 0 H ILE A 27 -0.694 5.746 3.162 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.724 6.711 1.489 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.982 4.226 1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.603 6.970 0.025 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.183 6.456 1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.417 4.378 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.912 4.096 -0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.548 5.720 -0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.668 6.179 -0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.270 4.599 0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.471 5.122 -1.206 1.00 0.00 H new ATOM 454 N THR A 28 -3.154 3.678 2.758 1.00 0.00 N ATOM 455 CA THR A 28 -4.107 2.609 3.019 1.00 0.00 C ATOM 456 C THR A 28 -5.350 3.130 3.754 1.00 0.00 C ATOM 457 O THR A 28 -6.460 2.663 3.507 1.00 0.00 O ATOM 458 CB THR A 28 -3.427 1.461 3.815 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.561 0.223 3.107 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.997 1.308 5.221 1.00 0.00 C ATOM 0 H THR A 28 -2.217 3.495 3.117 1.00 0.00 H new ATOM 0 HA THR A 28 -4.441 2.213 2.060 1.00 0.00 H new ATOM 0 HB THR A 28 -2.374 1.724 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.128 -0.494 3.616 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.487 0.492 5.734 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.849 2.234 5.776 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.063 1.088 5.160 1.00 0.00 H new ATOM 468 N GLN A 29 -5.156 4.114 4.635 1.00 0.00 N ATOM 469 CA GLN A 29 -6.263 4.719 5.375 1.00 0.00 C ATOM 470 C GLN A 29 -7.234 5.390 4.417 1.00 0.00 C ATOM 471 O GLN A 29 -8.423 5.082 4.383 1.00 0.00 O ATOM 472 CB GLN A 29 -5.743 5.780 6.348 1.00 0.00 C ATOM 473 CG GLN A 29 -4.661 5.299 7.293 1.00 0.00 C ATOM 474 CD GLN A 29 -5.168 4.319 8.331 1.00 0.00 C ATOM 475 OE1 GLN A 29 -5.612 4.715 9.409 1.00 0.00 O ATOM 476 NE2 GLN A 29 -5.097 3.036 8.021 1.00 0.00 N ATOM 0 H GLN A 29 -4.241 4.508 4.853 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.767 3.925 5.926 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.356 6.622 5.773 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.580 6.154 6.937 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.866 4.827 6.715 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.221 6.158 7.799 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.722 2.750 7.117 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.417 2.332 8.686 1.00 0.00 H new ATOM 485 N LYS A 30 -6.694 6.315 3.642 1.00 0.00 N ATOM 486 CA LYS A 30 -7.485 7.137 2.740 1.00 0.00 C ATOM 487 C LYS A 30 -8.046 6.317 1.581 1.00 0.00 C ATOM 488 O LYS A 30 -9.215 6.468 1.228 1.00 0.00 O ATOM 489 CB LYS A 30 -6.621 8.288 2.226 1.00 0.00 C ATOM 490 CG LYS A 30 -5.974 9.084 3.350 1.00 0.00 C ATOM 491 CD LYS A 30 -4.973 10.104 2.833 1.00 0.00 C ATOM 492 CE LYS A 30 -4.267 10.818 3.979 1.00 0.00 C ATOM 493 NZ LYS A 30 -5.211 11.611 4.814 1.00 0.00 N ATOM 0 H LYS A 30 -5.695 6.518 3.620 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.338 7.539 3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.843 7.890 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.234 8.955 1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.748 9.596 3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.472 8.400 4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.236 9.606 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.486 10.835 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.760 10.084 4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.499 11.478 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.674 12.185 5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.774 12.236 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.845 10.967 5.328 1.00 0.00 H new ATOM 507 N GLU A 31 -7.213 5.450 1.005 1.00 0.00 N ATOM 508 CA GLU A 31 -7.620 4.581 -0.096 1.00 0.00 C ATOM 509 C GLU A 31 -8.953 3.888 0.165 1.00 0.00 C ATOM 510 O GLU A 31 -9.913 4.107 -0.567 1.00 0.00 O ATOM 511 CB GLU A 31 -6.546 3.530 -0.365 1.00 0.00 C ATOM 512 CG GLU A 31 -5.507 3.969 -1.378 1.00 0.00 C ATOM 513 CD GLU A 31 -6.083 4.080 -2.774 1.00 0.00 C ATOM 514 OE1 GLU A 31 -6.777 3.132 -3.210 1.00 0.00 O ATOM 515 OE2 GLU A 31 -5.848 5.108 -3.444 1.00 0.00 O ATOM 0 H GLU A 31 -6.240 5.332 1.288 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.746 5.220 -0.970 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.047 3.285 0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.024 2.617 -0.720 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.094 4.933 -1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.682 3.257 -1.382 1.00 0.00 H new ATOM 522 N GLU A 32 -9.017 3.067 1.212 1.00 0.00 N ATOM 523 CA GLU A 32 -10.211 2.264 1.469 1.00 0.00 C ATOM 524 C GLU A 32 -11.450 3.135 1.680 1.00 0.00 C ATOM 525 O GLU A 32 -12.552 2.759 1.281 1.00 0.00 O ATOM 526 CB GLU A 32 -10.003 1.318 2.657 1.00 0.00 C ATOM 527 CG GLU A 32 -9.456 1.985 3.906 1.00 0.00 C ATOM 528 CD GLU A 32 -9.461 1.054 5.098 1.00 0.00 C ATOM 529 OE1 GLU A 32 -8.717 0.054 5.083 1.00 0.00 O ATOM 530 OE2 GLU A 32 -10.210 1.316 6.060 1.00 0.00 O ATOM 0 H GLU A 32 -8.265 2.941 1.889 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.383 1.658 0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.955 0.846 2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.320 0.523 2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.438 2.326 3.718 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.051 2.869 4.135 1.00 0.00 H new ATOM 537 N LYS A 33 -11.265 4.307 2.273 1.00 0.00 N ATOM 538 CA LYS A 33 -12.371 5.234 2.478 1.00 0.00 C ATOM 539 C LYS A 33 -12.866 5.764 1.134 1.00 0.00 C ATOM 540 O LYS A 33 -14.069 5.808 0.869 1.00 0.00 O ATOM 541 CB LYS A 33 -11.935 6.401 3.368 1.00 0.00 C ATOM 542 CG LYS A 33 -11.462 5.981 4.751 1.00 0.00 C ATOM 543 CD LYS A 33 -10.928 7.168 5.544 1.00 0.00 C ATOM 544 CE LYS A 33 -12.023 8.174 5.870 1.00 0.00 C ATOM 545 NZ LYS A 33 -13.045 7.607 6.785 1.00 0.00 N ATOM 0 H LYS A 33 -10.364 4.638 2.619 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.182 4.700 2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.132 6.944 2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.769 7.094 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.287 5.521 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.682 5.225 4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.475 6.812 6.469 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.141 7.661 4.973 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.578 9.058 6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.503 8.499 4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -13.654 8.371 7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -13.625 6.914 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.573 7.138 7.584 1.00 0.00 H new ATOM 559 N ILE A 34 -11.919 6.146 0.288 1.00 0.00 N ATOM 560 CA ILE A 34 -12.220 6.692 -1.030 1.00 0.00 C ATOM 561 C ILE A 34 -12.804 5.624 -1.954 1.00 0.00 C ATOM 562 O ILE A 34 -13.614 5.926 -2.827 1.00 0.00 O ATOM 563 CB ILE A 34 -10.951 7.302 -1.665 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.545 8.551 -0.893 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.172 7.630 -3.133 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.087 8.924 -1.068 1.00 0.00 C ATOM 0 H ILE A 34 -10.922 6.087 0.495 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.966 7.476 -0.901 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.148 6.567 -1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.167 9.386 -1.216 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.747 8.395 0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.261 8.058 -3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.428 6.719 -3.675 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.986 8.348 -3.227 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.869 9.822 -0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.458 8.106 -0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.884 9.113 -2.122 1.00 0.00 H new ATOM 578 N ARG A 35 -12.403 4.378 -1.743 1.00 0.00 N ATOM 579 CA ARG A 35 -12.873 3.269 -2.565 1.00 0.00 C ATOM 580 C ARG A 35 -14.386 3.151 -2.498 1.00 0.00 C ATOM 581 O ARG A 35 -15.043 2.845 -3.492 1.00 0.00 O ATOM 582 CB ARG A 35 -12.219 1.963 -2.120 1.00 0.00 C ATOM 583 CG ARG A 35 -10.725 1.927 -2.395 1.00 0.00 C ATOM 584 CD ARG A 35 -10.090 0.615 -1.969 1.00 0.00 C ATOM 585 NE ARG A 35 -8.641 0.621 -2.182 1.00 0.00 N ATOM 586 CZ ARG A 35 -7.853 -0.432 -1.969 1.00 0.00 C ATOM 587 NH1 ARG A 35 -8.370 -1.577 -1.542 1.00 0.00 N ATOM 588 NH2 ARG A 35 -6.547 -0.337 -2.183 1.00 0.00 N ATOM 0 H ARG A 35 -11.751 4.108 -1.007 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.591 3.467 -3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.391 1.822 -1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.698 1.129 -2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.550 2.083 -3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.241 2.750 -1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.302 0.433 -0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.537 -0.205 -2.531 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.209 1.483 -2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.374 -1.653 -1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.764 -2.381 -1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.146 0.542 -2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.944 -1.143 -2.020 1.00 0.00 H new ATOM 602 N VAL A 36 -14.936 3.419 -1.328 1.00 0.00 N ATOM 603 CA VAL A 36 -16.375 3.382 -1.140 1.00 0.00 C ATOM 604 C VAL A 36 -17.030 4.561 -1.848 1.00 0.00 C ATOM 605 O VAL A 36 -18.097 4.429 -2.454 1.00 0.00 O ATOM 606 CB VAL A 36 -16.735 3.407 0.349 1.00 0.00 C ATOM 607 CG1 VAL A 36 -18.221 3.135 0.539 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.879 2.398 1.100 1.00 0.00 C ATOM 0 H VAL A 36 -14.407 3.665 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.747 2.452 -1.570 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.529 4.397 0.757 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.462 3.156 1.602 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.800 3.899 0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.467 2.155 0.131 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -16.137 2.418 2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.059 1.400 0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.826 2.652 0.979 1.00 0.00 H new ATOM 1223 N VAL B 103 14.470 3.811 -2.588 1.00 0.00 N ATOM 1224 CA VAL B 103 13.784 3.997 -1.319 1.00 0.00 C ATOM 1225 C VAL B 103 13.170 5.394 -1.242 1.00 0.00 C ATOM 1226 O VAL B 103 12.014 5.551 -0.841 1.00 0.00 O ATOM 1227 CB VAL B 103 14.736 3.782 -0.126 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.960 3.701 1.174 1.00 0.00 C ATOM 1229 CG2 VAL B 103 15.578 2.531 -0.315 1.00 0.00 C ATOM 0 HA VAL B 103 12.991 3.251 -1.264 1.00 0.00 H new ATOM 0 HB VAL B 103 15.406 4.640 -0.078 1.00 0.00 H new ATOM 0 HG11 VAL B 103 14.652 3.549 2.002 1.00 0.00 H new ATOM 0 HG12 VAL B 103 13.409 4.629 1.327 1.00 0.00 H new ATOM 0 HG13 VAL B 103 13.260 2.867 1.129 1.00 0.00 H new ATOM 0 HG21 VAL B 103 16.240 2.405 0.542 1.00 0.00 H new ATOM 0 HG22 VAL B 103 14.925 1.662 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL B 103 16.174 2.627 -1.223 1.00 0.00 H new ATOM 1239 N GLU B 104 13.938 6.406 -1.637 1.00 0.00 N ATOM 1240 CA GLU B 104 13.442 7.778 -1.640 1.00 0.00 C ATOM 1241 C GLU B 104 12.325 7.983 -2.660 1.00 0.00 C ATOM 1242 O GLU B 104 11.361 8.689 -2.375 1.00 0.00 O ATOM 1243 CB GLU B 104 14.562 8.791 -1.871 1.00 0.00 C ATOM 1244 CG GLU B 104 15.613 8.328 -2.850 1.00 0.00 C ATOM 1245 CD GLU B 104 16.505 9.453 -3.311 1.00 0.00 C ATOM 1246 OE1 GLU B 104 16.214 10.042 -4.372 1.00 0.00 O ATOM 1247 OE2 GLU B 104 17.483 9.776 -2.606 1.00 0.00 O ATOM 0 H GLU B 104 14.901 6.302 -1.957 1.00 0.00 H new ATOM 0 HA GLU B 104 13.027 7.952 -0.647 1.00 0.00 H new ATOM 0 HB2 GLU B 104 14.127 9.722 -2.233 1.00 0.00 H new ATOM 0 HB3 GLU B 104 15.041 9.013 -0.917 1.00 0.00 H new ATOM 0 HG2 GLU B 104 16.222 7.552 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU B 104 15.126 7.876 -3.714 1.00 0.00 H new ATOM 1254 N VAL B 105 12.431 7.374 -3.843 1.00 0.00 N ATOM 1255 CA VAL B 105 11.338 7.471 -4.808 1.00 0.00 C ATOM 1256 C VAL B 105 10.103 6.775 -4.262 1.00 0.00 C ATOM 1257 O VAL B 105 9.000 7.272 -4.415 1.00 0.00 O ATOM 1258 CB VAL B 105 11.698 6.947 -6.230 1.00 0.00 C ATOM 1259 CG1 VAL B 105 12.737 5.853 -6.184 1.00 0.00 C ATOM 1260 CG2 VAL B 105 10.469 6.447 -6.967 1.00 0.00 C ATOM 0 H VAL B 105 13.235 6.826 -4.148 1.00 0.00 H new ATOM 0 HA VAL B 105 11.133 8.533 -4.940 1.00 0.00 H new ATOM 0 HB VAL B 105 12.115 7.796 -6.772 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.957 5.518 -7.197 1.00 0.00 H new ATOM 0 HG12 VAL B 105 13.647 6.235 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL B 105 12.357 5.015 -5.599 1.00 0.00 H new ATOM 0 HG21 VAL B 105 10.758 6.089 -7.955 1.00 0.00 H new ATOM 0 HG22 VAL B 105 10.014 5.632 -6.404 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.751 7.261 -7.071 1.00 0.00 H new ATOM 1270 N GLN B 106 10.290 5.651 -3.584 1.00 0.00 N ATOM 1271 CA GLN B 106 9.182 4.986 -2.913 1.00 0.00 C ATOM 1272 C GLN B 106 8.527 5.935 -1.910 1.00 0.00 C ATOM 1273 O GLN B 106 7.306 6.073 -1.887 1.00 0.00 O ATOM 1274 CB GLN B 106 9.666 3.707 -2.227 1.00 0.00 C ATOM 1275 CG GLN B 106 9.963 2.585 -3.206 1.00 0.00 C ATOM 1276 CD GLN B 106 8.715 2.040 -3.868 1.00 0.00 C ATOM 1277 OE1 GLN B 106 8.125 1.071 -3.394 1.00 0.00 O ATOM 1278 NE2 GLN B 106 8.297 2.663 -4.960 1.00 0.00 N ATOM 0 H GLN B 106 11.191 5.184 -3.484 1.00 0.00 H new ATOM 0 HA GLN B 106 8.434 4.707 -3.655 1.00 0.00 H new ATOM 0 HB2 GLN B 106 10.565 3.928 -1.652 1.00 0.00 H new ATOM 0 HB3 GLN B 106 8.909 3.372 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN B 106 10.646 2.949 -3.973 1.00 0.00 H new ATOM 0 HG3 GLN B 106 10.474 1.777 -2.682 1.00 0.00 H new ATOM 0 HE21 GLN B 106 8.816 3.464 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN B 106 7.456 2.342 -5.440 1.00 0.00 H new ATOM 1287 N ASN B 107 9.351 6.609 -1.109 1.00 0.00 N ATOM 1288 CA ASN B 107 8.873 7.656 -0.203 1.00 0.00 C ATOM 1289 C ASN B 107 8.055 8.699 -0.969 1.00 0.00 C ATOM 1290 O ASN B 107 6.923 9.012 -0.600 1.00 0.00 O ATOM 1291 CB ASN B 107 10.057 8.344 0.485 1.00 0.00 C ATOM 1292 CG ASN B 107 9.636 9.526 1.346 1.00 0.00 C ATOM 1293 OD1 ASN B 107 10.326 10.541 1.396 1.00 0.00 O ATOM 1294 ND2 ASN B 107 8.517 9.400 2.045 1.00 0.00 N ATOM 0 H ASN B 107 10.357 6.449 -1.068 1.00 0.00 H new ATOM 0 HA ASN B 107 8.238 7.189 0.550 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.582 7.618 1.105 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.762 8.686 -0.272 1.00 0.00 H new ATOM 0 HD21 ASN B 107 8.204 10.160 2.649 1.00 0.00 H new ATOM 0 HD22 ASN B 107 7.968 8.543 1.979 1.00 0.00 H new ATOM 1301 N ARG B 108 8.636 9.213 -2.049 1.00 0.00 N ATOM 1302 CA ARG B 108 8.020 10.272 -2.840 1.00 0.00 C ATOM 1303 C ARG B 108 6.719 9.816 -3.498 1.00 0.00 C ATOM 1304 O ARG B 108 5.702 10.495 -3.401 1.00 0.00 O ATOM 1305 CB ARG B 108 9.003 10.765 -3.904 1.00 0.00 C ATOM 1306 CG ARG B 108 10.210 11.484 -3.318 1.00 0.00 C ATOM 1307 CD ARG B 108 11.104 12.082 -4.394 1.00 0.00 C ATOM 1308 NE ARG B 108 11.734 11.070 -5.243 1.00 0.00 N ATOM 1309 CZ ARG B 108 13.018 10.721 -5.160 1.00 0.00 C ATOM 1310 NH1 ARG B 108 13.784 11.205 -4.191 1.00 0.00 N ATOM 1311 NH2 ARG B 108 13.540 9.876 -6.041 1.00 0.00 N ATOM 0 H ARG B 108 9.544 8.908 -2.399 1.00 0.00 H new ATOM 0 HA ARG B 108 7.772 11.088 -2.162 1.00 0.00 H new ATOM 0 HB2 ARG B 108 9.346 9.915 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.483 11.438 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.870 12.275 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.789 10.785 -2.715 1.00 0.00 H new ATOM 0 HD2 ARG B 108 10.514 12.754 -5.017 1.00 0.00 H new ATOM 0 HD3 ARG B 108 11.879 12.685 -3.921 1.00 0.00 H new ATOM 0 HE ARG B 108 11.155 10.603 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG B 108 13.391 11.848 -3.504 1.00 0.00 H new ATOM 0 HH12 ARG B 108 14.766 10.934 -4.133 1.00 0.00 H new ATOM 0 HH21 ARG B 108 12.958 9.491 -6.785 1.00 0.00 H new ATOM 0 HH22 ARG B 108 14.523 9.612 -5.974 1.00 0.00 H new ATOM 1325 N VAL B 109 6.762 8.673 -4.168 1.00 0.00 N ATOM 1326 CA VAL B 109 5.598 8.136 -4.872 1.00 0.00 C ATOM 1327 C VAL B 109 4.424 7.931 -3.926 1.00 0.00 C ATOM 1328 O VAL B 109 3.302 8.336 -4.225 1.00 0.00 O ATOM 1329 CB VAL B 109 5.920 6.801 -5.575 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.683 6.229 -6.258 1.00 0.00 C ATOM 1331 CG2 VAL B 109 7.043 6.995 -6.578 1.00 0.00 C ATOM 0 H VAL B 109 7.597 8.092 -4.241 1.00 0.00 H new ATOM 0 HA VAL B 109 5.326 8.874 -5.627 1.00 0.00 H new ATOM 0 HB VAL B 109 6.245 6.086 -4.819 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.939 5.288 -6.745 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.906 6.053 -5.515 1.00 0.00 H new ATOM 0 HG13 VAL B 109 4.319 6.936 -7.003 1.00 0.00 H new ATOM 0 HG21 VAL B 109 7.261 6.046 -7.068 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.740 7.728 -7.326 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.935 7.350 -6.062 1.00 0.00 H new ATOM 1341 N TYR B 110 4.690 7.317 -2.782 1.00 0.00 N ATOM 1342 CA TYR B 110 3.648 7.084 -1.792 1.00 0.00 C ATOM 1343 C TYR B 110 3.083 8.410 -1.290 1.00 0.00 C ATOM 1344 O TYR B 110 1.899 8.515 -0.968 1.00 0.00 O ATOM 1345 CB TYR B 110 4.179 6.259 -0.618 1.00 0.00 C ATOM 1346 CG TYR B 110 4.537 4.831 -0.962 1.00 0.00 C ATOM 1347 CD1 TYR B 110 3.813 4.113 -1.906 1.00 0.00 C ATOM 1348 CD2 TYR B 110 5.593 4.197 -0.327 1.00 0.00 C ATOM 1349 CE1 TYR B 110 4.135 2.806 -2.209 1.00 0.00 C ATOM 1350 CE2 TYR B 110 5.925 2.889 -0.627 1.00 0.00 C ATOM 1351 CZ TYR B 110 5.192 2.198 -1.568 1.00 0.00 C ATOM 1352 OH TYR B 110 5.516 0.895 -1.869 1.00 0.00 O ATOM 0 H TYR B 110 5.613 6.973 -2.517 1.00 0.00 H new ATOM 0 HA TYR B 110 2.849 6.519 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR B 110 5.062 6.754 -0.214 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.428 6.251 0.172 1.00 0.00 H new ATOM 0 HD1 TYR B 110 2.984 4.586 -2.411 1.00 0.00 H new ATOM 0 HD2 TYR B 110 6.166 4.734 0.415 1.00 0.00 H new ATOM 0 HE1 TYR B 110 3.561 2.262 -2.945 1.00 0.00 H new ATOM 0 HE2 TYR B 110 6.754 2.411 -0.127 1.00 0.00 H new ATOM 0 HH TYR B 110 6.350 0.876 -2.383 1.00 0.00 H new ATOM 1362 N LYS B 111 3.935 9.424 -1.241 1.00 0.00 N ATOM 1363 CA LYS B 111 3.511 10.755 -0.841 1.00 0.00 C ATOM 1364 C LYS B 111 2.629 11.356 -1.924 1.00 0.00 C ATOM 1365 O LYS B 111 1.596 11.955 -1.638 1.00 0.00 O ATOM 1366 CB LYS B 111 4.733 11.640 -0.581 1.00 0.00 C ATOM 1367 CG LYS B 111 4.399 12.996 0.020 1.00 0.00 C ATOM 1368 CD LYS B 111 5.654 13.760 0.415 1.00 0.00 C ATOM 1369 CE LYS B 111 6.445 13.021 1.486 1.00 0.00 C ATOM 1370 NZ LYS B 111 7.596 13.822 1.984 1.00 0.00 N ATOM 0 H LYS B 111 4.925 9.349 -1.474 1.00 0.00 H new ATOM 0 HA LYS B 111 2.935 10.690 0.082 1.00 0.00 H new ATOM 0 HB2 LYS B 111 5.413 11.115 0.090 1.00 0.00 H new ATOM 0 HB3 LYS B 111 5.265 11.792 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS B 111 3.827 13.582 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS B 111 3.765 12.860 0.896 1.00 0.00 H new ATOM 0 HD2 LYS B 111 6.281 13.910 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.379 14.749 0.782 1.00 0.00 H new ATOM 0 HE2 LYS B 111 5.786 12.777 2.319 1.00 0.00 H new ATOM 0 HE3 LYS B 111 6.809 12.077 1.081 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 8.106 13.281 2.711 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 8.239 14.034 1.195 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 7.248 14.712 2.395 1.00 0.00 H new ATOM 1384 N LYS B 112 3.036 11.155 -3.169 1.00 0.00 N ATOM 1385 CA LYS B 112 2.272 11.605 -4.325 1.00 0.00 C ATOM 1386 C LYS B 112 0.891 10.952 -4.353 1.00 0.00 C ATOM 1387 O LYS B 112 -0.075 11.545 -4.836 1.00 0.00 O ATOM 1388 CB LYS B 112 3.040 11.296 -5.611 1.00 0.00 C ATOM 1389 CG LYS B 112 4.322 12.104 -5.748 1.00 0.00 C ATOM 1390 CD LYS B 112 5.246 11.537 -6.814 1.00 0.00 C ATOM 1391 CE LYS B 112 4.589 11.503 -8.185 1.00 0.00 C ATOM 1392 NZ LYS B 112 5.567 11.212 -9.264 1.00 0.00 N ATOM 0 H LYS B 112 3.904 10.676 -3.407 1.00 0.00 H new ATOM 0 HA LYS B 112 2.131 12.683 -4.250 1.00 0.00 H new ATOM 0 HB2 LYS B 112 3.282 10.234 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS B 112 2.397 11.497 -6.468 1.00 0.00 H new ATOM 0 HG2 LYS B 112 4.074 13.136 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS B 112 4.842 12.122 -4.790 1.00 0.00 H new ATOM 0 HD2 LYS B 112 6.154 12.138 -6.863 1.00 0.00 H new ATOM 0 HD3 LYS B 112 5.547 10.528 -6.532 1.00 0.00 H new ATOM 0 HE2 LYS B 112 3.805 10.746 -8.193 1.00 0.00 H new ATOM 0 HE3 LYS B 112 4.108 12.462 -8.380 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 5.078 11.198 -10.182 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 6.302 11.948 -9.275 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 6.008 10.286 -9.093 1.00 0.00 H new ATOM 1406 N GLU B 113 0.802 9.729 -3.837 1.00 0.00 N ATOM 1407 CA GLU B 113 -0.489 9.070 -3.681 1.00 0.00 C ATOM 1408 C GLU B 113 -1.362 9.857 -2.714 1.00 0.00 C ATOM 1409 O GLU B 113 -2.509 10.173 -3.017 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.332 7.632 -3.177 1.00 0.00 C ATOM 1411 CG GLU B 113 0.479 6.742 -4.105 1.00 0.00 C ATOM 1412 CD GLU B 113 0.170 5.271 -3.916 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.962 4.850 -4.244 1.00 0.00 O ATOM 1414 OE2 GLU B 113 1.060 4.523 -3.464 1.00 0.00 O ATOM 0 H GLU B 113 1.602 9.179 -3.523 1.00 0.00 H new ATOM 0 HA GLU B 113 -0.963 9.035 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU B 113 0.145 7.650 -2.197 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.321 7.194 -3.041 1.00 0.00 H new ATOM 0 HG2 GLU B 113 0.278 7.022 -5.139 1.00 0.00 H new ATOM 0 HG3 GLU B 113 1.541 6.912 -3.930 1.00 0.00 H new ATOM 1421 N ILE B 114 -0.797 10.188 -1.560 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.503 10.942 -0.535 1.00 0.00 C ATOM 1423 C ILE B 114 -1.940 12.318 -1.032 1.00 0.00 C ATOM 1424 O ILE B 114 -3.006 12.805 -0.669 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.619 11.093 0.709 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.302 9.707 1.259 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.290 11.965 1.763 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.597 9.728 2.461 1.00 0.00 C ATOM 0 H ILE B 114 0.161 9.942 -1.310 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.403 10.383 -0.281 1.00 0.00 H new ATOM 0 HB ILE B 114 0.309 11.593 0.432 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.235 9.208 1.522 1.00 0.00 H new ATOM 0 HG13 ILE B 114 0.168 9.113 0.475 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.638 12.052 2.632 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.478 12.956 1.349 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.235 11.512 2.063 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.779 8.707 2.797 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.545 10.198 2.198 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.121 10.294 3.262 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.120 12.936 -1.867 1.00 0.00 N ATOM 1441 CA GLN B 115 -1.444 14.242 -2.428 1.00 0.00 C ATOM 1442 C GLN B 115 -2.694 14.158 -3.294 1.00 0.00 C ATOM 1443 O GLN B 115 -3.589 15.005 -3.209 1.00 0.00 O ATOM 1444 CB GLN B 115 -0.275 14.760 -3.239 1.00 0.00 C ATOM 1445 CG GLN B 115 1.026 14.718 -2.472 1.00 0.00 C ATOM 1446 CD GLN B 115 2.148 15.406 -3.206 1.00 0.00 C ATOM 1447 OE1 GLN B 115 3.067 15.950 -2.596 1.00 0.00 O ATOM 1448 NE2 GLN B 115 2.084 15.383 -4.525 1.00 0.00 N ATOM 0 H GLN B 115 -0.224 12.556 -2.173 1.00 0.00 H new ATOM 0 HA GLN B 115 -1.641 14.935 -1.610 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -0.176 14.167 -4.148 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -0.478 15.785 -3.548 1.00 0.00 H new ATOM 0 HG2 GLN B 115 0.887 15.192 -1.500 1.00 0.00 H new ATOM 0 HG3 GLN B 115 1.301 13.680 -2.285 1.00 0.00 H new ATOM 0 HE21 GLN B 115 1.303 14.920 -4.990 1.00 0.00 H new ATOM 0 HE22 GLN B 115 2.816 15.828 -5.079 1.00 0.00 H new ATOM 1457 N ALA B 116 -2.743 13.129 -4.127 1.00 0.00 N ATOM 1458 CA ALA B 116 -3.924 12.852 -4.935 1.00 0.00 C ATOM 1459 C ALA B 116 -5.094 12.496 -4.032 1.00 0.00 C ATOM 1460 O ALA B 116 -6.202 13.005 -4.190 1.00 0.00 O ATOM 1461 CB ALA B 116 -3.646 11.716 -5.898 1.00 0.00 C ATOM 0 H ALA B 116 -1.977 12.470 -4.262 1.00 0.00 H new ATOM 0 HA ALA B 116 -4.176 13.743 -5.510 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -4.536 11.519 -6.495 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -2.821 11.990 -6.556 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -3.380 10.820 -5.337 1.00 0.00 H new ATOM 1467 N LEU B 117 -4.812 11.628 -3.071 1.00 0.00 N ATOM 1468 CA LEU B 117 -5.787 11.212 -2.075 1.00 0.00 C ATOM 1469 C LEU B 117 -6.368 12.412 -1.340 1.00 0.00 C ATOM 1470 O LEU B 117 -7.520 12.392 -0.947 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.126 10.261 -1.073 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.332 8.757 -1.310 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -5.399 8.421 -2.789 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -4.202 7.976 -0.663 1.00 0.00 C ATOM 0 H LEU B 117 -3.897 11.191 -2.960 1.00 0.00 H new ATOM 0 HA LEU B 117 -6.602 10.699 -2.587 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.055 10.461 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -5.499 10.503 -0.078 1.00 0.00 H new ATOM 0 HG LEU B 117 -6.285 8.479 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -5.545 7.348 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -6.232 8.956 -3.246 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.468 8.718 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -4.352 6.910 -0.834 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -3.251 8.283 -1.099 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -4.190 8.174 0.409 1.00 0.00 H new ATOM 1486 N ASP B 118 -5.566 13.458 -1.168 1.00 0.00 N ATOM 1487 CA ASP B 118 -6.005 14.652 -0.446 1.00 0.00 C ATOM 1488 C ASP B 118 -7.128 15.359 -1.199 1.00 0.00 C ATOM 1489 O ASP B 118 -8.021 15.960 -0.594 1.00 0.00 O ATOM 1490 CB ASP B 118 -4.827 15.603 -0.213 1.00 0.00 C ATOM 1491 CG ASP B 118 -5.198 16.800 0.646 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -5.282 16.645 1.885 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -5.380 17.907 0.092 1.00 0.00 O ATOM 0 H ASP B 118 -4.609 13.505 -1.518 1.00 0.00 H new ATOM 0 HA ASP B 118 -6.392 14.341 0.524 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -4.014 15.057 0.265 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -4.453 15.954 -1.175 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.095 15.272 -2.522 1.00 0.00 N ATOM 1499 CA ALA B 119 -8.191 15.779 -3.337 1.00 0.00 C ATOM 1500 C ALA B 119 -9.423 14.904 -3.129 1.00 0.00 C ATOM 1501 O ALA B 119 -10.545 15.392 -2.956 1.00 0.00 O ATOM 1502 CB ALA B 119 -7.796 15.815 -4.806 1.00 0.00 C ATOM 0 H ALA B 119 -6.327 14.858 -3.051 1.00 0.00 H new ATOM 0 HA ALA B 119 -8.423 16.799 -3.031 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -8.628 16.197 -5.397 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -6.931 16.466 -4.934 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -7.545 14.808 -5.140 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.202 13.600 -3.122 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.251 12.663 -2.814 1.00 0.00 C ATOM 1510 C GLU B 120 -10.749 12.850 -1.378 1.00 0.00 C ATOM 1511 O GLU B 120 -11.892 12.547 -1.069 1.00 0.00 O ATOM 1512 CB GLU B 120 -9.777 11.235 -3.026 1.00 0.00 C ATOM 1513 CG GLU B 120 -9.837 10.735 -4.462 1.00 0.00 C ATOM 1514 CD GLU B 120 -8.817 11.352 -5.401 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -7.886 10.631 -5.822 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -8.964 12.537 -5.755 1.00 0.00 O ATOM 0 H GLU B 120 -8.299 13.172 -3.328 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.082 12.857 -3.493 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -8.749 11.155 -2.674 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -10.379 10.574 -2.403 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -9.699 9.654 -4.460 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -10.835 10.928 -4.856 1.00 0.00 H new ATOM 1523 N ILE B 121 -9.884 13.330 -0.495 1.00 0.00 N ATOM 1524 CA ILE B 121 -10.295 13.659 0.864 1.00 0.00 C ATOM 1525 C ILE B 121 -11.459 14.647 0.841 1.00 0.00 C ATOM 1526 O ILE B 121 -12.313 14.615 1.716 1.00 0.00 O ATOM 1527 CB ILE B 121 -9.121 14.212 1.723 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -8.585 13.131 2.667 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -9.540 15.433 2.528 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -7.959 11.951 1.964 1.00 0.00 C ATOM 0 H ILE B 121 -8.898 13.500 -0.693 1.00 0.00 H new ATOM 0 HA ILE B 121 -10.622 12.732 1.336 1.00 0.00 H new ATOM 0 HB ILE B 121 -8.331 14.512 1.034 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -7.845 13.578 3.331 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -9.402 12.774 3.294 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -8.694 15.790 3.115 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -9.869 16.220 1.850 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -10.358 15.165 3.197 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -7.605 11.233 2.704 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -8.700 11.475 1.321 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -7.119 12.292 1.359 1.00 0.00 H new ATOM 1542 N ARG B 122 -11.503 15.506 -0.175 1.00 0.00 N ATOM 1543 CA ARG B 122 -12.639 16.406 -0.350 1.00 0.00 C ATOM 1544 C ARG B 122 -13.929 15.605 -0.545 1.00 0.00 C ATOM 1545 O ARG B 122 -14.957 15.923 0.057 1.00 0.00 O ATOM 1546 CB ARG B 122 -12.407 17.363 -1.527 1.00 0.00 C ATOM 1547 CG ARG B 122 -13.632 18.182 -1.915 1.00 0.00 C ATOM 1548 CD ARG B 122 -14.207 18.958 -0.734 1.00 0.00 C ATOM 1549 NE ARG B 122 -13.293 19.979 -0.235 1.00 0.00 N ATOM 1550 CZ ARG B 122 -13.377 20.524 0.980 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -14.307 20.113 1.835 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -12.526 21.477 1.338 1.00 0.00 N ATOM 0 H ARG B 122 -10.774 15.597 -0.882 1.00 0.00 H new ATOM 0 HA ARG B 122 -12.740 17.008 0.553 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -11.594 18.043 -1.273 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -12.081 16.785 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -13.364 18.879 -2.709 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -14.397 17.519 -2.318 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -15.143 19.429 -1.035 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -14.444 18.263 0.072 1.00 0.00 H new ATOM 0 HE ARG B 122 -12.545 20.295 -0.852 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -14.960 19.378 1.564 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -14.368 20.532 2.763 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -11.809 21.792 0.685 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -12.589 21.895 2.266 1.00 0.00 H new ATOM 1566 N LYS B 123 -13.875 14.555 -1.368 1.00 0.00 N ATOM 1567 CA LYS B 123 -15.048 13.693 -1.557 1.00 0.00 C ATOM 1568 C LYS B 123 -15.354 12.948 -0.260 1.00 0.00 C ATOM 1569 O LYS B 123 -16.512 12.673 0.055 1.00 0.00 O ATOM 1570 CB LYS B 123 -14.852 12.705 -2.723 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.155 11.394 -2.363 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.203 10.955 -3.448 1.00 0.00 C ATOM 1573 CE LYS B 123 -13.936 10.751 -4.737 1.00 0.00 C ATOM 1574 NZ LYS B 123 -13.051 10.924 -5.920 1.00 0.00 N ATOM 0 H LYS B 123 -13.051 14.283 -1.905 1.00 0.00 H new ATOM 0 HA LYS B 123 -15.896 14.326 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -15.829 12.473 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.275 13.201 -3.504 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.610 11.516 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -14.902 10.618 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -12.423 11.705 -3.581 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -12.708 10.029 -3.154 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -14.369 9.751 -4.752 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -14.764 11.458 -4.798 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -13.632 11.010 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -12.478 11.784 -5.802 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -12.424 10.099 -6.008 1.00 0.00 H new ATOM 1588 N LEU B 124 -14.306 12.635 0.491 1.00 0.00 N ATOM 1589 CA LEU B 124 -14.463 12.023 1.802 1.00 0.00 C ATOM 1590 C LEU B 124 -15.148 12.980 2.765 1.00 0.00 C ATOM 1591 O LEU B 124 -16.104 12.611 3.430 1.00 0.00 O ATOM 1592 CB LEU B 124 -13.113 11.594 2.380 1.00 0.00 C ATOM 1593 CG LEU B 124 -12.451 10.397 1.698 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -11.157 10.035 2.411 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -13.398 9.211 1.678 1.00 0.00 C ATOM 0 H LEU B 124 -13.338 12.795 0.214 1.00 0.00 H new ATOM 0 HA LEU B 124 -15.085 11.137 1.675 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -12.430 12.442 2.328 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -13.249 11.358 3.436 1.00 0.00 H new ATOM 0 HG LEU B 124 -12.215 10.667 0.668 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.695 9.181 1.916 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -10.475 10.885 2.381 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -11.372 9.780 3.449 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -12.913 8.366 1.189 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -13.660 8.937 2.700 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -14.302 9.477 1.130 1.00 0.00 H new