USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 38 CYS SG : rot 156:sc= -2.26 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0101 K(o=-1.1,f=-2.5) USER MOD Set 1.3: A 60 CYS SG : rot 73:sc= 2.36 USER MOD Set 1.4: A 63 CYS SG : rot 91:sc= -1.21 USER MOD Set 2.1: A 35 THR OG1 : rot -50:sc= 0.382 USER MOD Set 2.2: A 41 ASN : amide:sc= -0.931 K(o=-0.55,f=-5!) USER MOD Set 3.1: A 23 CYS SG : rot 161:sc= 0.053 USER MOD Set 3.2: A 26 CYS SG : rot -50:sc= -0.456 USER MOD Set 3.3: A 43 CYS SG : rot -142:sc= -1.97 USER MOD Set 3.4: A 46 CYS SG : rot 112:sc= -1.73 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -155:sc= -0.962 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.597 -7.127 -0.049 1.00 0.00 N ATOM 267 CA VAL A 21 7.177 -6.871 -0.258 1.00 0.00 C ATOM 268 C VAL A 21 6.958 -5.545 -0.979 1.00 0.00 C ATOM 269 O VAL A 21 7.737 -4.605 -0.821 1.00 0.00 O ATOM 270 CB VAL A 21 6.408 -6.850 1.076 1.00 0.00 C ATOM 271 CG1 VAL A 21 7.027 -5.844 2.034 1.00 0.00 C ATOM 272 CG2 VAL A 21 4.938 -6.538 0.838 1.00 0.00 C ATOM 0 HA VAL A 21 6.796 -7.685 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 21 6.477 -7.838 1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.470 -5.843 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.064 -6.117 2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.991 -4.849 1.590 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.409 -6.527 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.846 -5.562 0.361 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.504 -7.301 0.191 1.00 0.00 H new ATOM 282 N ILE A 22 5.893 -5.478 -1.770 1.00 0.00 N ATOM 283 CA ILE A 22 5.570 -4.266 -2.514 1.00 0.00 C ATOM 284 C ILE A 22 4.088 -3.929 -2.399 1.00 0.00 C ATOM 285 O ILE A 22 3.257 -4.805 -2.156 1.00 0.00 O ATOM 286 CB ILE A 22 5.940 -4.405 -4.003 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.409 -4.806 -4.151 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.663 -3.103 -4.741 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.724 -5.467 -5.475 1.00 0.00 C ATOM 0 H ILE A 22 5.239 -6.248 -1.913 1.00 0.00 H new ATOM 0 HA ILE A 22 6.158 -3.460 -2.075 1.00 0.00 H new ATOM 0 HB ILE A 22 5.324 -5.188 -4.444 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.032 -3.919 -4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.675 -5.486 -3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.929 -3.217 -5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.604 -2.857 -4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.257 -2.302 -4.301 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.783 -5.724 -5.510 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.127 -6.373 -5.581 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.490 -4.781 -6.289 1.00 0.00 H new ATOM 301 N CYS A 23 3.761 -2.653 -2.577 1.00 0.00 N ATOM 302 CA CYS A 23 2.379 -2.198 -2.495 1.00 0.00 C ATOM 303 C CYS A 23 1.690 -2.302 -3.853 1.00 0.00 C ATOM 304 O CYS A 23 2.089 -1.666 -4.829 1.00 0.00 O ATOM 305 CB CYS A 23 2.324 -0.755 -1.992 1.00 0.00 C ATOM 306 SG CYS A 23 0.724 -0.283 -1.260 1.00 0.00 S ATOM 0 H CYS A 23 4.436 -1.915 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 23 1.852 -2.841 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.108 -0.610 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.544 -0.084 -2.822 1.00 0.00 H new ATOM 0 HG CYS A 23 0.881 0.771 -0.516 1.00 0.00 H new ATOM 311 N PRO A 24 0.632 -3.123 -3.919 1.00 0.00 N ATOM 312 CA PRO A 24 -0.135 -3.329 -5.151 1.00 0.00 C ATOM 313 C PRO A 24 -0.943 -2.096 -5.544 1.00 0.00 C ATOM 314 O PRO A 24 -1.634 -2.095 -6.563 1.00 0.00 O ATOM 315 CB PRO A 24 -1.069 -4.489 -4.798 1.00 0.00 C ATOM 316 CG PRO A 24 -1.214 -4.422 -3.317 1.00 0.00 C ATOM 317 CD PRO A 24 0.101 -3.912 -2.795 1.00 0.00 C ATOM 0 HA PRO A 24 0.512 -3.529 -6.005 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.034 -4.386 -5.295 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.649 -5.445 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.030 -3.757 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.444 -5.404 -2.903 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.031 -3.301 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.771 -4.729 -2.526 1.00 0.00 H new ATOM 325 N ILE A 25 -0.850 -1.050 -4.731 1.00 0.00 N ATOM 326 CA ILE A 25 -1.571 0.189 -4.995 1.00 0.00 C ATOM 327 C ILE A 25 -0.670 1.215 -5.675 1.00 0.00 C ATOM 328 O ILE A 25 -0.889 1.582 -6.830 1.00 0.00 O ATOM 329 CB ILE A 25 -2.138 0.799 -3.700 1.00 0.00 C ATOM 330 CG1 ILE A 25 -3.016 -0.222 -2.972 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.929 2.061 -4.010 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.001 -0.068 -1.467 1.00 0.00 C ATOM 0 H ILE A 25 -0.282 -1.035 -3.884 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.397 -0.063 -5.659 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.307 1.067 -3.048 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.042 -0.127 -3.329 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.681 -1.227 -3.230 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.323 2.480 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.277 2.791 -4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.755 1.818 -4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.645 -0.824 -1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.983 -0.193 -1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.365 0.924 -1.199 1.00 0.00 H new ATOM 344 N CYS A 26 0.345 1.674 -4.951 1.00 0.00 N ATOM 345 CA CYS A 26 1.282 2.657 -5.483 1.00 0.00 C ATOM 346 C CYS A 26 2.397 1.975 -6.270 1.00 0.00 C ATOM 347 O CYS A 26 3.024 2.586 -7.136 1.00 0.00 O ATOM 348 CB CYS A 26 1.880 3.489 -4.347 1.00 0.00 C ATOM 349 SG CYS A 26 2.405 2.509 -2.904 1.00 0.00 S ATOM 0 H CYS A 26 0.540 1.381 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 26 0.735 3.315 -6.158 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.738 4.042 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.144 4.226 -4.024 1.00 0.00 H new ATOM 0 HG CYS A 26 1.437 1.721 -2.539 1.00 0.00 H new ATOM 354 N LEU A 27 2.639 0.705 -5.963 1.00 0.00 N ATOM 355 CA LEU A 27 3.678 -0.061 -6.642 1.00 0.00 C ATOM 356 C LEU A 27 5.062 0.496 -6.322 1.00 0.00 C ATOM 357 O LEU A 27 5.885 0.690 -7.216 1.00 0.00 O ATOM 358 CB LEU A 27 3.447 -0.045 -8.154 1.00 0.00 C ATOM 359 CG LEU A 27 2.051 -0.459 -8.623 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.849 -0.091 -10.085 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.838 -1.951 -8.412 1.00 0.00 C ATOM 0 H LEU A 27 2.130 0.184 -5.249 1.00 0.00 H new ATOM 0 HA LEU A 27 3.628 -1.089 -6.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.649 0.961 -8.522 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.177 -0.707 -8.620 1.00 0.00 H new ATOM 0 HG LEU A 27 1.314 0.080 -8.028 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.851 -0.393 -10.402 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.958 0.987 -10.207 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.593 -0.603 -10.695 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.840 -2.228 -8.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.582 -2.509 -8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.940 -2.187 -7.353 1.00 0.00 H new ATOM 373 N ASP A 28 5.311 0.748 -5.042 1.00 0.00 N ATOM 374 CA ASP A 28 6.596 1.279 -4.603 1.00 0.00 C ATOM 375 C ASP A 28 7.075 0.570 -3.340 1.00 0.00 C ATOM 376 O ASP A 28 6.304 -0.124 -2.676 1.00 0.00 O ATOM 377 CB ASP A 28 6.490 2.784 -4.349 1.00 0.00 C ATOM 378 CG ASP A 28 7.820 3.493 -4.510 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.397 3.429 -5.616 1.00 0.00 O ATOM 380 OD2 ASP A 28 8.284 4.113 -3.530 1.00 0.00 O ATOM 0 H ASP A 28 4.640 0.593 -4.290 1.00 0.00 H new ATOM 0 HA ASP A 28 7.324 1.102 -5.395 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.765 3.216 -5.039 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.111 2.954 -3.341 1.00 0.00 H new ATOM 385 N ILE A 29 8.351 0.747 -3.016 1.00 0.00 N ATOM 386 CA ILE A 29 8.932 0.124 -1.833 1.00 0.00 C ATOM 387 C ILE A 29 8.122 0.454 -0.584 1.00 0.00 C ATOM 388 O ILE A 29 7.690 1.591 -0.393 1.00 0.00 O ATOM 389 CB ILE A 29 10.390 0.573 -1.619 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.251 0.171 -2.818 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.946 -0.027 -0.336 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.158 -1.298 -3.165 1.00 0.00 C ATOM 0 H ILE A 29 9.002 1.317 -3.556 1.00 0.00 H new ATOM 0 HA ILE A 29 8.913 -0.953 -2.002 1.00 0.00 H new ATOM 0 HB ILE A 29 10.411 1.659 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.950 0.760 -3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.291 0.421 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.977 0.299 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.345 0.304 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.915 -1.115 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.794 -1.510 -4.024 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.487 -1.894 -2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.126 -1.550 -3.407 1.00 0.00 H new ATOM 404 N LEU A 30 7.920 -0.548 0.265 1.00 0.00 N ATOM 405 CA LEU A 30 7.163 -0.365 1.498 1.00 0.00 C ATOM 406 C LEU A 30 8.059 0.163 2.614 1.00 0.00 C ATOM 407 O LEU A 30 8.823 -0.589 3.217 1.00 0.00 O ATOM 408 CB LEU A 30 6.521 -1.686 1.926 1.00 0.00 C ATOM 409 CG LEU A 30 5.082 -1.914 1.463 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.058 -2.713 0.169 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.280 -2.623 2.545 1.00 0.00 C ATOM 0 H LEU A 30 8.270 -1.495 0.122 1.00 0.00 H new ATOM 0 HA LEU A 30 6.379 0.369 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.136 -2.504 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.545 -1.742 3.014 1.00 0.00 H new ATOM 0 HG LEU A 30 4.623 -0.944 1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.026 -2.866 -0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.596 -2.167 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.535 -3.680 0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.258 -2.777 2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.738 -3.587 2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.269 -2.013 3.448 1.00 0.00 H new ATOM 423 N GLN A 31 7.957 1.461 2.882 1.00 0.00 N ATOM 424 CA GLN A 31 8.758 2.089 3.927 1.00 0.00 C ATOM 425 C GLN A 31 8.433 1.495 5.293 1.00 0.00 C ATOM 426 O GLN A 31 9.246 1.550 6.216 1.00 0.00 O ATOM 427 CB GLN A 31 8.517 3.600 3.944 1.00 0.00 C ATOM 428 CG GLN A 31 9.384 4.365 2.957 1.00 0.00 C ATOM 429 CD GLN A 31 9.239 5.868 3.096 1.00 0.00 C ATOM 430 OE1 GLN A 31 8.637 6.526 2.247 1.00 0.00 O ATOM 431 NE2 GLN A 31 9.792 6.419 4.170 1.00 0.00 N ATOM 0 H GLN A 31 7.329 2.097 2.391 1.00 0.00 H new ATOM 0 HA GLN A 31 9.809 1.898 3.709 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.468 3.795 3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.705 3.978 4.949 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.428 4.089 3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.119 4.070 1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.282 5.835 4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.727 7.426 4.317 1.00 0.00 H new ATOM 440 N LYS A 32 7.237 0.928 5.417 1.00 0.00 N ATOM 441 CA LYS A 32 6.804 0.323 6.671 1.00 0.00 C ATOM 442 C LYS A 32 5.703 -0.705 6.426 1.00 0.00 C ATOM 443 O LYS A 32 4.541 -0.364 6.203 1.00 0.00 O ATOM 444 CB LYS A 32 6.305 1.400 7.636 1.00 0.00 C ATOM 445 CG LYS A 32 5.192 2.262 7.063 1.00 0.00 C ATOM 446 CD LYS A 32 5.207 3.660 7.659 1.00 0.00 C ATOM 447 CE LYS A 32 4.681 3.663 9.086 1.00 0.00 C ATOM 448 NZ LYS A 32 5.035 4.919 9.804 1.00 0.00 N ATOM 0 H LYS A 32 6.551 0.875 4.664 1.00 0.00 H new ATOM 0 HA LYS A 32 7.660 -0.185 7.115 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.950 0.922 8.549 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.141 2.040 7.917 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.301 2.326 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.228 1.792 7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.224 4.052 7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.600 4.325 7.045 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.598 3.544 9.074 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.089 2.809 9.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.659 4.883 10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.070 5.020 9.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.624 5.733 9.303 1.00 0.00 H new ATOM 462 N PRO A 33 6.074 -1.993 6.470 1.00 0.00 N ATOM 463 CA PRO A 33 5.132 -3.096 6.257 1.00 0.00 C ATOM 464 C PRO A 33 4.141 -3.241 7.407 1.00 0.00 C ATOM 465 O PRO A 33 4.531 -3.295 8.573 1.00 0.00 O ATOM 466 CB PRO A 33 6.040 -4.326 6.175 1.00 0.00 C ATOM 467 CG PRO A 33 7.260 -3.949 6.942 1.00 0.00 C ATOM 468 CD PRO A 33 7.442 -2.472 6.730 1.00 0.00 C ATOM 0 HA PRO A 33 4.518 -2.943 5.370 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.557 -5.204 6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.283 -4.571 5.141 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.142 -4.180 8.001 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.130 -4.504 6.590 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.876 -1.991 7.606 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.106 -2.265 5.891 1.00 0.00 H new ATOM 476 N VAL A 34 2.857 -3.305 7.070 1.00 0.00 N ATOM 477 CA VAL A 34 1.809 -3.446 8.075 1.00 0.00 C ATOM 478 C VAL A 34 0.853 -4.578 7.716 1.00 0.00 C ATOM 479 O VAL A 34 -0.019 -4.422 6.861 1.00 0.00 O ATOM 480 CB VAL A 34 1.006 -2.141 8.235 1.00 0.00 C ATOM 481 CG1 VAL A 34 -0.051 -2.294 9.318 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.936 -0.978 8.546 1.00 0.00 C ATOM 0 H VAL A 34 2.517 -3.262 6.109 1.00 0.00 H new ATOM 0 HA VAL A 34 2.303 -3.677 9.018 1.00 0.00 H new ATOM 0 HB VAL A 34 0.499 -1.929 7.294 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.608 -1.362 9.417 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.735 -3.099 9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.431 -2.531 10.266 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.352 -0.064 8.656 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.473 -1.179 9.473 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.651 -0.856 7.732 1.00 0.00 H new ATOM 492 N THR A 35 1.022 -5.719 8.377 1.00 0.00 N ATOM 493 CA THR A 35 0.175 -6.879 8.128 1.00 0.00 C ATOM 494 C THR A 35 -1.242 -6.644 8.640 1.00 0.00 C ATOM 495 O THR A 35 -1.466 -6.540 9.846 1.00 0.00 O ATOM 496 CB THR A 35 0.746 -8.145 8.793 1.00 0.00 C ATOM 497 OG1 THR A 35 2.167 -8.190 8.622 1.00 0.00 O ATOM 498 CG2 THR A 35 0.119 -9.398 8.200 1.00 0.00 C ATOM 0 H THR A 35 1.738 -5.864 9.089 1.00 0.00 H new ATOM 0 HA THR A 35 0.149 -7.026 7.048 1.00 0.00 H new ATOM 0 HB THR A 35 0.509 -8.108 9.856 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.387 -8.049 7.678 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.538 -10.279 8.686 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.959 -9.375 8.358 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.328 -9.439 7.131 1.00 0.00 H new ATOM 506 N ILE A 36 -2.194 -6.564 7.717 1.00 0.00 N ATOM 507 CA ILE A 36 -3.589 -6.344 8.076 1.00 0.00 C ATOM 508 C ILE A 36 -4.305 -7.665 8.335 1.00 0.00 C ATOM 509 O ILE A 36 -3.868 -8.720 7.875 1.00 0.00 O ATOM 510 CB ILE A 36 -4.340 -5.573 6.974 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.642 -5.760 5.625 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.431 -4.097 7.329 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.376 -5.115 4.471 1.00 0.00 C ATOM 0 H ILE A 36 -2.025 -6.648 6.715 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.589 -5.748 8.989 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.352 -5.971 6.897 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.637 -5.343 5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.534 -6.826 5.426 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.964 -3.565 6.541 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.967 -3.982 8.271 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.427 -3.684 7.430 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.824 -5.288 3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.372 -5.549 4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.461 -4.043 4.648 1.00 0.00 H new ATOM 525 N ASP A 37 -5.408 -7.599 9.072 1.00 0.00 N ATOM 526 CA ASP A 37 -6.188 -8.790 9.390 1.00 0.00 C ATOM 527 C ASP A 37 -6.533 -9.568 8.124 1.00 0.00 C ATOM 528 O ASP A 37 -6.924 -10.734 8.185 1.00 0.00 O ATOM 529 CB ASP A 37 -7.469 -8.405 10.131 1.00 0.00 C ATOM 530 CG ASP A 37 -7.228 -7.346 11.190 1.00 0.00 C ATOM 531 OD1 ASP A 37 -6.364 -7.566 12.063 1.00 0.00 O ATOM 532 OD2 ASP A 37 -7.906 -6.298 11.146 1.00 0.00 O ATOM 0 H ASP A 37 -5.783 -6.734 9.461 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.583 -9.428 10.034 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.204 -8.038 9.414 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.896 -9.292 10.599 1.00 0.00 H new ATOM 537 N CYS A 38 -6.386 -8.914 6.976 1.00 0.00 N ATOM 538 CA CYS A 38 -6.683 -9.543 5.694 1.00 0.00 C ATOM 539 C CYS A 38 -5.617 -10.574 5.334 1.00 0.00 C ATOM 540 O CYS A 38 -5.902 -11.570 4.670 1.00 0.00 O ATOM 541 CB CYS A 38 -6.777 -8.484 4.593 1.00 0.00 C ATOM 542 SG CYS A 38 -5.189 -8.115 3.780 1.00 0.00 S ATOM 0 H CYS A 38 -6.063 -7.949 6.907 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.642 -10.054 5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.489 -8.821 3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.176 -7.565 5.021 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.411 -7.637 2.592 1.00 0.00 H new ATOM 547 N GLY A 39 -4.389 -10.327 5.778 1.00 0.00 N ATOM 548 CA GLY A 39 -3.299 -11.243 5.493 1.00 0.00 C ATOM 549 C GLY A 39 -2.166 -10.578 4.737 1.00 0.00 C ATOM 550 O GLY A 39 -1.002 -10.695 5.119 1.00 0.00 O ATOM 0 H GLY A 39 -4.129 -9.510 6.330 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.917 -11.651 6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.677 -12.083 4.910 1.00 0.00 H new ATOM 554 N HIS A 40 -2.507 -9.880 3.658 1.00 0.00 N ATOM 555 CA HIS A 40 -1.509 -9.195 2.844 1.00 0.00 C ATOM 556 C HIS A 40 -1.017 -7.929 3.540 1.00 0.00 C ATOM 557 O HIS A 40 -1.607 -7.479 4.521 1.00 0.00 O ATOM 558 CB HIS A 40 -2.090 -8.845 1.474 1.00 0.00 C ATOM 559 CG HIS A 40 -2.931 -9.935 0.884 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.296 -9.826 0.718 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.593 -11.160 0.418 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.761 -10.938 0.177 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.748 -11.763 -0.015 1.00 0.00 N ATOM 0 H HIS A 40 -3.466 -9.774 3.327 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.662 -9.867 2.709 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.692 -7.941 1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.273 -8.617 0.790 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.858 -9.014 0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.600 -11.584 0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.794 -11.138 -0.067 1.00 0.00 H new ATOM 571 N ASN A 41 0.068 -7.360 3.024 1.00 0.00 N ATOM 572 CA ASN A 41 0.640 -6.147 3.597 1.00 0.00 C ATOM 573 C ASN A 41 0.385 -4.946 2.691 1.00 0.00 C ATOM 574 O ASN A 41 -0.015 -5.098 1.537 1.00 0.00 O ATOM 575 CB ASN A 41 2.143 -6.322 3.819 1.00 0.00 C ATOM 576 CG ASN A 41 2.459 -7.479 4.747 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.767 -7.699 5.741 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.510 -8.226 4.426 1.00 0.00 N ATOM 0 H ASN A 41 0.568 -7.719 2.211 1.00 0.00 H new ATOM 0 HA ASN A 41 0.157 -5.966 4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.633 -6.485 2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.556 -5.403 4.235 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.771 -9.018 5.013 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.056 -8.007 3.592 1.00 0.00 H new ATOM 585 N PHE A 42 0.621 -3.750 3.222 1.00 0.00 N ATOM 586 CA PHE A 42 0.417 -2.522 2.463 1.00 0.00 C ATOM 587 C PHE A 42 1.231 -1.375 3.054 1.00 0.00 C ATOM 588 O PHE A 42 1.600 -1.402 4.229 1.00 0.00 O ATOM 589 CB PHE A 42 -1.068 -2.151 2.441 1.00 0.00 C ATOM 590 CG PHE A 42 -1.896 -3.045 1.563 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.366 -4.260 2.035 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.205 -2.670 0.265 1.00 0.00 C ATOM 593 CE1 PHE A 42 -3.128 -5.084 1.229 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.967 -3.489 -0.545 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.430 -4.698 -0.063 1.00 0.00 C ATOM 0 H PHE A 42 0.954 -3.606 4.175 1.00 0.00 H new ATOM 0 HA PHE A 42 0.756 -2.696 1.442 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.459 -2.190 3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.172 -1.121 2.099 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.134 -4.566 3.044 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.846 -1.726 -0.118 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.487 -6.029 1.609 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.201 -3.184 -1.554 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.026 -5.340 -0.694 1.00 0.00 H new ATOM 605 N CYS A 43 1.507 -0.368 2.233 1.00 0.00 N ATOM 606 CA CYS A 43 2.278 0.788 2.672 1.00 0.00 C ATOM 607 C CYS A 43 1.397 1.769 3.440 1.00 0.00 C ATOM 608 O CYS A 43 0.277 2.071 3.026 1.00 0.00 O ATOM 609 CB CYS A 43 2.914 1.490 1.470 1.00 0.00 C ATOM 610 SG CYS A 43 1.880 2.801 0.742 1.00 0.00 S ATOM 0 H CYS A 43 1.208 -0.329 1.259 1.00 0.00 H new ATOM 0 HA CYS A 43 3.066 0.436 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.867 1.922 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.133 0.747 0.703 1.00 0.00 H new ATOM 0 HG CYS A 43 2.000 2.779 -0.552 1.00 0.00 H new ATOM 615 N LEU A 44 1.910 2.264 4.561 1.00 0.00 N ATOM 616 CA LEU A 44 1.171 3.212 5.388 1.00 0.00 C ATOM 617 C LEU A 44 0.570 4.325 4.536 1.00 0.00 C ATOM 618 O LEU A 44 -0.607 4.661 4.673 1.00 0.00 O ATOM 619 CB LEU A 44 2.088 3.811 6.456 1.00 0.00 C ATOM 620 CG LEU A 44 1.392 4.414 7.676 1.00 0.00 C ATOM 621 CD1 LEU A 44 0.279 5.356 7.244 1.00 0.00 C ATOM 622 CD2 LEU A 44 0.845 3.316 8.576 1.00 0.00 C ATOM 0 H LEU A 44 2.835 2.025 4.918 1.00 0.00 H new ATOM 0 HA LEU A 44 0.358 2.674 5.876 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.770 3.033 6.799 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.697 4.586 5.990 1.00 0.00 H new ATOM 0 HG LEU A 44 2.126 4.987 8.242 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.205 5.776 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.698 6.162 6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.455 4.806 6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.353 3.764 9.439 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.126 2.715 8.020 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.664 2.681 8.914 1.00 0.00 H new ATOM 634 N LYS A 45 1.384 4.892 3.652 1.00 0.00 N ATOM 635 CA LYS A 45 0.933 5.965 2.774 1.00 0.00 C ATOM 636 C LYS A 45 -0.376 5.592 2.087 1.00 0.00 C ATOM 637 O LYS A 45 -1.176 6.461 1.738 1.00 0.00 O ATOM 638 CB LYS A 45 2.002 6.276 1.724 1.00 0.00 C ATOM 639 CG LYS A 45 3.243 6.939 2.296 1.00 0.00 C ATOM 640 CD LYS A 45 3.068 8.444 2.412 1.00 0.00 C ATOM 641 CE LYS A 45 4.349 9.120 2.876 1.00 0.00 C ATOM 642 NZ LYS A 45 5.266 9.410 1.739 1.00 0.00 N ATOM 0 H LYS A 45 2.360 4.626 3.525 1.00 0.00 H new ATOM 0 HA LYS A 45 0.763 6.852 3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.291 5.350 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.572 6.926 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.460 6.520 3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.100 6.719 1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.769 8.852 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.264 8.665 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.104 10.049 3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.856 8.480 3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.127 9.871 2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.521 8.521 1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.791 10.041 1.062 1.00 0.00 H new ATOM 656 N CYS A 46 -0.590 4.294 1.897 1.00 0.00 N ATOM 657 CA CYS A 46 -1.803 3.805 1.252 1.00 0.00 C ATOM 658 C CYS A 46 -2.861 3.440 2.290 1.00 0.00 C ATOM 659 O CYS A 46 -3.994 3.918 2.230 1.00 0.00 O ATOM 660 CB CYS A 46 -1.487 2.588 0.380 1.00 0.00 C ATOM 661 SG CYS A 46 -1.090 2.996 -1.350 1.00 0.00 S ATOM 0 H CYS A 46 0.061 3.562 2.181 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.197 4.602 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.646 2.050 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.341 1.911 0.396 1.00 0.00 H new ATOM 0 HG CYS A 46 0.166 2.748 -1.577 1.00 0.00 H new ATOM 666 N ILE A 47 -2.482 2.591 3.239 1.00 0.00 N ATOM 667 CA ILE A 47 -3.397 2.163 4.290 1.00 0.00 C ATOM 668 C ILE A 47 -4.176 3.346 4.856 1.00 0.00 C ATOM 669 O ILE A 47 -5.370 3.240 5.137 1.00 0.00 O ATOM 670 CB ILE A 47 -2.647 1.460 5.438 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.991 0.173 4.934 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.598 1.162 6.587 1.00 0.00 C ATOM 673 CD1 ILE A 47 -1.066 -0.469 5.945 1.00 0.00 C ATOM 0 H ILE A 47 -1.548 2.186 3.302 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.092 1.457 3.835 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.865 2.125 5.803 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.769 -0.540 4.662 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.428 0.393 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.054 0.665 7.390 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -4.023 2.094 6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.400 0.512 6.236 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.636 -1.376 5.520 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.266 0.227 6.200 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.628 -0.720 6.844 1.00 0.00 H new ATOM 685 N THR A 48 -3.492 4.474 5.019 1.00 0.00 N ATOM 686 CA THR A 48 -4.119 5.678 5.550 1.00 0.00 C ATOM 687 C THR A 48 -4.865 6.437 4.459 1.00 0.00 C ATOM 688 O THR A 48 -6.093 6.512 4.472 1.00 0.00 O ATOM 689 CB THR A 48 -3.080 6.615 6.194 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.484 5.980 7.330 1.00 0.00 O ATOM 691 CG2 THR A 48 -3.724 7.926 6.619 1.00 0.00 C ATOM 0 H THR A 48 -2.503 4.579 4.791 1.00 0.00 H new ATOM 0 HA THR A 48 -4.828 5.355 6.313 1.00 0.00 H new ATOM 0 HB THR A 48 -2.309 6.830 5.454 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.150 6.663 7.949 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.971 8.572 7.071 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.150 8.422 5.747 1.00 0.00 H new ATOM 0 HG23 THR A 48 -4.513 7.726 7.344 1.00 0.00 H new ATOM 862 N CYS A 60 -8.731 -3.683 0.887 1.00 0.00 N ATOM 863 CA CYS A 60 -7.655 -4.436 0.254 1.00 0.00 C ATOM 864 C CYS A 60 -8.032 -4.830 -1.171 1.00 0.00 C ATOM 865 O CYS A 60 -9.018 -5.529 -1.408 1.00 0.00 O ATOM 866 CB CYS A 60 -7.330 -5.687 1.072 1.00 0.00 C ATOM 867 SG CYS A 60 -5.961 -6.682 0.397 1.00 0.00 S ATOM 0 HA CYS A 60 -6.773 -3.797 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.080 -5.388 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.222 -6.310 1.133 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.834 -6.069 0.608 1.00 0.00 H new ATOM 872 N PRO A 61 -7.229 -4.373 -2.144 1.00 0.00 N ATOM 873 CA PRO A 61 -7.458 -4.666 -3.562 1.00 0.00 C ATOM 874 C PRO A 61 -7.198 -6.130 -3.900 1.00 0.00 C ATOM 875 O PRO A 61 -7.866 -6.707 -4.759 1.00 0.00 O ATOM 876 CB PRO A 61 -6.449 -3.764 -4.277 1.00 0.00 C ATOM 877 CG PRO A 61 -5.365 -3.542 -3.279 1.00 0.00 C ATOM 878 CD PRO A 61 -6.036 -3.536 -1.934 1.00 0.00 C ATOM 0 HA PRO A 61 -8.493 -4.487 -3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.065 -4.238 -5.180 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.906 -2.822 -4.581 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.614 -4.330 -3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.852 -2.598 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.388 -3.947 -1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.303 -2.526 -1.623 1.00 0.00 H new ATOM 886 N LEU A 62 -6.224 -6.726 -3.221 1.00 0.00 N ATOM 887 CA LEU A 62 -5.876 -8.124 -3.450 1.00 0.00 C ATOM 888 C LEU A 62 -6.987 -9.048 -2.964 1.00 0.00 C ATOM 889 O LEU A 62 -7.314 -10.040 -3.616 1.00 0.00 O ATOM 890 CB LEU A 62 -4.565 -8.466 -2.739 1.00 0.00 C ATOM 891 CG LEU A 62 -3.383 -7.540 -3.028 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.186 -7.919 -2.169 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.018 -7.587 -4.505 1.00 0.00 C ATOM 0 H LEU A 62 -5.661 -6.263 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.750 -8.271 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.747 -8.465 -1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.280 -9.482 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.675 -6.520 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.354 -7.249 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.453 -7.834 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.892 -8.946 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.175 -6.922 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.745 -8.606 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.872 -7.267 -5.101 1.00 0.00 H new ATOM 905 N CYS A 63 -7.567 -8.716 -1.816 1.00 0.00 N ATOM 906 CA CYS A 63 -8.644 -9.514 -1.242 1.00 0.00 C ATOM 907 C CYS A 63 -9.915 -9.394 -2.079 1.00 0.00 C ATOM 908 O CYS A 63 -10.119 -8.401 -2.776 1.00 0.00 O ATOM 909 CB CYS A 63 -8.923 -9.074 0.196 1.00 0.00 C ATOM 910 SG CYS A 63 -7.757 -9.750 1.421 1.00 0.00 S ATOM 0 H CYS A 63 -7.309 -7.898 -1.264 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.328 -10.557 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.893 -7.985 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.934 -9.377 0.467 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.757 -8.932 1.566 1.00 0.00 H new