USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 12:sc= 2.28 USER MOD Set 1.2: A 48 CYS SG : rot -11:sc= -0.586 USER MOD Set 1.3: A 69 CYS SG : rot -25:sc= 0.669 USER MOD Set 1.4: A 72 CYS SG : rot -145:sc= -5.97 USER MOD Set 2.1: A 28 CYS SG : rot 31:sc= 0.574 USER MOD Set 2.2: A 31 CYS SG : rot -51:sc= 0.231 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -1.14 K(o=-3,f=-3.8) USER MOD Set 2.4: A 56 CYS SG : rot -172:sc= -2.7 USER MOD Set 3.1: A 5 GLN : amide:sc= 0.29 K(o=0.76,f=-1.9!) USER MOD Set 3.2: A 39 SER OG : rot 149:sc= 0.472 USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.846 (180deg=-0.0746) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 151:sc= -0.109 (180deg=-0.56) USER MOD Single : A 40 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.0311 X(o=-0.031,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.412 -2.995 9.017 1.00 0.00 N ATOM 2 CA ALA A 1 -1.785 -2.815 7.676 1.00 0.00 C ATOM 3 C ALA A 1 -1.746 -1.340 7.279 1.00 0.00 C ATOM 4 O ALA A 1 -2.790 -0.695 7.158 1.00 0.00 O ATOM 5 CB ALA A 1 -2.535 -3.625 6.628 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.714 -3.396 9.676 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.737 -2.074 9.375 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.223 -3.641 8.937 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.758 -3.176 7.733 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.066 -3.484 5.654 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.506 -4.681 6.895 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.572 -3.291 6.583 1.00 0.00 H new ATOM 13 N ARG A 2 -0.537 -0.812 7.075 1.00 0.00 N ATOM 14 CA ARG A 2 -0.366 0.589 6.690 1.00 0.00 C ATOM 15 C ARG A 2 -0.949 0.852 5.304 1.00 0.00 C ATOM 16 O ARG A 2 -0.443 0.341 4.298 1.00 0.00 O ATOM 17 CB ARG A 2 1.114 0.984 6.718 1.00 0.00 C ATOM 18 CG ARG A 2 1.564 1.582 8.045 1.00 0.00 C ATOM 19 CD ARG A 2 3.080 1.627 8.154 1.00 0.00 C ATOM 20 NE ARG A 2 3.691 0.341 7.816 1.00 0.00 N ATOM 21 CZ ARG A 2 4.928 0.199 7.338 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.728 1.255 7.201 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.370 -1.007 7.008 1.00 0.00 N ATOM 0 H ARG A 2 0.335 -1.332 7.170 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.906 1.199 7.414 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.720 0.104 6.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.304 1.704 5.922 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.161 2.590 8.145 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.157 0.993 8.867 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.469 2.399 7.490 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.363 1.907 9.169 1.00 0.00 H new ATOM 0 HE ARG A 2 3.134 -0.502 7.955 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.396 2.183 7.463 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.672 1.135 6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.765 -1.820 7.120 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.315 -1.121 6.642 1.00 0.00 H new ATOM 37 N THR A 3 -2.017 1.646 5.262 1.00 0.00 N ATOM 38 CA THR A 3 -2.682 1.984 4.006 1.00 0.00 C ATOM 39 C THR A 3 -2.536 3.473 3.697 1.00 0.00 C ATOM 40 O THR A 3 -2.885 4.321 4.520 1.00 0.00 O ATOM 41 CB THR A 3 -4.173 1.617 4.071 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.398 0.508 4.932 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.768 1.277 2.720 1.00 0.00 C ATOM 0 H THR A 3 -2.442 2.069 6.087 1.00 0.00 H new ATOM 0 HA THR A 3 -2.205 1.411 3.211 1.00 0.00 H new ATOM 0 HB THR A 3 -4.663 2.512 4.455 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.355 0.300 4.954 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.822 1.028 2.839 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.671 2.134 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.239 0.424 2.294 1.00 0.00 H new ATOM 51 N LYS A 4 -2.033 3.782 2.501 1.00 0.00 N ATOM 52 CA LYS A 4 -1.858 5.169 2.078 1.00 0.00 C ATOM 53 C LYS A 4 -2.871 5.518 0.991 1.00 0.00 C ATOM 54 O LYS A 4 -2.919 4.864 -0.054 1.00 0.00 O ATOM 55 CB LYS A 4 -0.431 5.405 1.570 1.00 0.00 C ATOM 56 CG LYS A 4 0.269 6.579 2.242 1.00 0.00 C ATOM 57 CD LYS A 4 1.449 7.078 1.418 1.00 0.00 C ATOM 58 CE LYS A 4 2.555 7.639 2.304 1.00 0.00 C ATOM 59 NZ LYS A 4 3.436 8.611 1.584 1.00 0.00 N ATOM 0 H LYS A 4 -1.741 3.091 1.810 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.026 5.816 2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.157 4.502 1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.461 5.578 0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.442 7.392 2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.617 6.278 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.844 6.260 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.110 7.849 0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.108 8.131 3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.162 6.817 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.170 8.961 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.886 8.138 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.865 9.411 1.244 1.00 0.00 H new ATOM 73 N GLN A 5 -3.683 6.543 1.246 1.00 0.00 N ATOM 74 CA GLN A 5 -4.706 6.964 0.292 1.00 0.00 C ATOM 75 C GLN A 5 -4.339 8.292 -0.366 1.00 0.00 C ATOM 76 O GLN A 5 -3.849 9.213 0.293 1.00 0.00 O ATOM 77 CB GLN A 5 -6.066 7.083 0.987 1.00 0.00 C ATOM 78 CG GLN A 5 -7.221 7.368 0.032 1.00 0.00 C ATOM 79 CD GLN A 5 -8.525 6.707 0.450 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.558 5.881 1.361 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.615 7.072 -0.219 1.00 0.00 N ATOM 0 H GLN A 5 -3.652 7.095 2.103 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.767 6.204 -0.487 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.271 6.157 1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.016 7.879 1.730 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.372 8.446 -0.032 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.951 7.024 -0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.547 7.760 -0.968 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.519 6.663 0.017 1.00 0.00 H new ATOM 90 N THR A 6 -4.580 8.375 -1.674 1.00 0.00 N ATOM 91 CA THR A 6 -4.279 9.580 -2.442 1.00 0.00 C ATOM 92 C THR A 6 -5.378 9.867 -3.465 1.00 0.00 C ATOM 93 O THR A 6 -5.844 8.958 -4.157 1.00 0.00 O ATOM 94 CB THR A 6 -2.929 9.426 -3.151 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.864 8.199 -3.859 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.749 9.470 -2.204 1.00 0.00 C ATOM 0 H THR A 6 -4.985 7.618 -2.225 1.00 0.00 H new ATOM 0 HA THR A 6 -4.229 10.421 -1.751 1.00 0.00 H new ATOM 0 HB THR A 6 -2.865 10.275 -3.831 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.994 8.124 -4.304 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.824 9.355 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.738 10.426 -1.680 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.834 8.660 -1.479 1.00 0.00 H new ATOM 355 N ALA A 26 4.905 4.957 -1.753 1.00 0.00 N ATOM 356 CA ALA A 26 5.053 3.555 -2.155 1.00 0.00 C ATOM 357 C ALA A 26 4.682 3.353 -3.628 1.00 0.00 C ATOM 358 O ALA A 26 3.906 4.126 -4.196 1.00 0.00 O ATOM 359 CB ALA A 26 4.214 2.646 -1.264 1.00 0.00 C ATOM 0 HA ALA A 26 6.103 3.287 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.339 1.610 -1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.539 2.751 -0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.164 2.926 -1.345 1.00 0.00 H new ATOM 365 N VAL A 27 5.240 2.309 -4.243 1.00 0.00 N ATOM 366 CA VAL A 27 4.967 2.010 -5.649 1.00 0.00 C ATOM 367 C VAL A 27 4.317 0.636 -5.807 1.00 0.00 C ATOM 368 O VAL A 27 4.944 -0.395 -5.551 1.00 0.00 O ATOM 369 CB VAL A 27 6.250 2.083 -6.514 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.652 3.534 -6.742 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.391 1.297 -5.879 1.00 0.00 C ATOM 0 H VAL A 27 5.882 1.658 -3.791 1.00 0.00 H new ATOM 0 HA VAL A 27 4.273 2.773 -6.001 1.00 0.00 H new ATOM 0 HB VAL A 27 6.034 1.627 -7.480 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.555 3.570 -7.351 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.846 4.058 -7.256 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.843 4.014 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.277 1.368 -6.510 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.613 1.709 -4.894 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.100 0.251 -5.778 1.00 0.00 H new ATOM 381 N CYS A 28 3.049 0.634 -6.221 1.00 0.00 N ATOM 382 CA CYS A 28 2.298 -0.602 -6.407 1.00 0.00 C ATOM 383 C CYS A 28 2.981 -1.534 -7.409 1.00 0.00 C ATOM 384 O CYS A 28 3.660 -1.084 -8.334 1.00 0.00 O ATOM 385 CB CYS A 28 0.873 -0.287 -6.858 1.00 0.00 C ATOM 386 SG CYS A 28 -0.092 -1.751 -7.342 1.00 0.00 S ATOM 0 H CYS A 28 2.521 1.480 -6.434 1.00 0.00 H new ATOM 0 HA CYS A 28 2.265 -1.120 -5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.353 0.227 -6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.914 0.403 -7.701 1.00 0.00 H new ATOM 0 HG CYS A 28 0.301 -2.778 -6.649 1.00 0.00 H new ATOM 391 N SER A 29 2.797 -2.841 -7.207 1.00 0.00 N ATOM 392 CA SER A 29 3.394 -3.853 -8.078 1.00 0.00 C ATOM 393 C SER A 29 2.418 -4.298 -9.170 1.00 0.00 C ATOM 394 O SER A 29 2.826 -4.547 -10.305 1.00 0.00 O ATOM 395 CB SER A 29 3.839 -5.069 -7.260 1.00 0.00 C ATOM 396 OG SER A 29 4.380 -4.679 -6.008 1.00 0.00 O ATOM 0 H SER A 29 2.237 -3.223 -6.445 1.00 0.00 H new ATOM 0 HA SER A 29 4.263 -3.401 -8.557 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.989 -5.733 -7.100 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.584 -5.634 -7.820 1.00 0.00 H new ATOM 0 HG SER A 29 4.654 -5.476 -5.507 1.00 0.00 H new ATOM 402 N ILE A 30 1.127 -4.393 -8.826 1.00 0.00 N ATOM 403 CA ILE A 30 0.107 -4.808 -9.788 1.00 0.00 C ATOM 404 C ILE A 30 -0.103 -3.746 -10.871 1.00 0.00 C ATOM 405 O ILE A 30 -0.525 -4.063 -11.985 1.00 0.00 O ATOM 406 CB ILE A 30 -1.244 -5.097 -9.080 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.172 -6.418 -8.306 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.392 -5.131 -10.085 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.857 -6.250 -6.833 1.00 0.00 C ATOM 0 H ILE A 30 0.769 -4.189 -7.893 1.00 0.00 H new ATOM 0 HA ILE A 30 0.465 -5.723 -10.259 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.435 -4.289 -8.374 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.124 -6.939 -8.407 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.411 -7.053 -8.760 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.327 -5.335 -9.563 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.462 -4.168 -10.591 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.209 -5.914 -10.820 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.823 -7.229 -6.354 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.109 -5.758 -6.721 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.630 -5.642 -6.363 1.00 0.00 H new ATOM 421 N CYS A 31 0.182 -2.484 -10.536 1.00 0.00 N ATOM 422 CA CYS A 31 0.006 -1.382 -11.476 1.00 0.00 C ATOM 423 C CYS A 31 1.028 -0.269 -11.229 1.00 0.00 C ATOM 424 O CYS A 31 1.630 -0.192 -10.156 1.00 0.00 O ATOM 425 CB CYS A 31 -1.420 -0.837 -11.351 1.00 0.00 C ATOM 426 SG CYS A 31 -1.634 0.410 -10.038 1.00 0.00 S ATOM 0 H CYS A 31 0.535 -2.204 -9.621 1.00 0.00 H new ATOM 0 HA CYS A 31 0.169 -1.755 -12.487 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.713 -0.398 -12.304 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.099 -1.668 -11.161 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.155 -0.050 -8.920 1.00 0.00 H new ATOM 431 N MET A 32 1.214 0.596 -12.231 1.00 0.00 N ATOM 432 CA MET A 32 2.155 1.712 -12.128 1.00 0.00 C ATOM 433 C MET A 32 1.405 3.041 -12.018 1.00 0.00 C ATOM 434 O MET A 32 1.701 3.995 -12.741 1.00 0.00 O ATOM 435 CB MET A 32 3.092 1.737 -13.344 1.00 0.00 C ATOM 436 CG MET A 32 4.068 0.571 -13.398 1.00 0.00 C ATOM 437 SD MET A 32 3.885 -0.423 -14.893 1.00 0.00 S ATOM 438 CE MET A 32 4.184 0.805 -16.163 1.00 0.00 C ATOM 0 H MET A 32 0.723 0.543 -13.124 1.00 0.00 H new ATOM 0 HA MET A 32 2.751 1.572 -11.226 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.491 1.736 -14.253 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.656 2.670 -13.336 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.087 0.953 -13.343 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.918 -0.063 -12.524 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.609 0.322 -17.043 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.244 1.287 -16.432 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.881 1.554 -15.788 1.00 0.00 H new ATOM 524 N SER A 39 -9.608 7.945 -6.211 1.00 0.00 N ATOM 525 CA SER A 39 -8.892 7.708 -4.958 1.00 0.00 C ATOM 526 C SER A 39 -8.479 6.239 -4.835 1.00 0.00 C ATOM 527 O SER A 39 -9.294 5.339 -5.053 1.00 0.00 O ATOM 528 CB SER A 39 -9.762 8.109 -3.764 1.00 0.00 C ATOM 529 OG SER A 39 -8.968 8.596 -2.694 1.00 0.00 O ATOM 0 HA SER A 39 -7.990 8.321 -4.962 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.474 8.875 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.343 7.250 -3.428 1.00 0.00 H new ATOM 0 HG SER A 39 -9.474 9.268 -2.191 1.00 0.00 H new ATOM 535 N ASN A 40 -7.213 6.009 -4.487 1.00 0.00 N ATOM 536 CA ASN A 40 -6.683 4.650 -4.335 1.00 0.00 C ATOM 537 C ASN A 40 -6.030 4.466 -2.963 1.00 0.00 C ATOM 538 O ASN A 40 -5.780 5.441 -2.253 1.00 0.00 O ATOM 539 CB ASN A 40 -5.667 4.344 -5.444 1.00 0.00 C ATOM 540 CG ASN A 40 -4.577 5.397 -5.546 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.658 6.310 -6.366 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.549 5.278 -4.711 1.00 0.00 N ATOM 0 H ASN A 40 -6.533 6.747 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.517 3.953 -4.416 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.211 3.372 -5.256 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.188 4.272 -6.399 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.790 5.959 -4.736 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.519 4.506 -4.045 1.00 0.00 H new ATOM 549 N VAL A 41 -5.753 3.210 -2.600 1.00 0.00 N ATOM 550 CA VAL A 41 -5.127 2.903 -1.314 1.00 0.00 C ATOM 551 C VAL A 41 -4.008 1.872 -1.468 1.00 0.00 C ATOM 552 O VAL A 41 -4.270 0.697 -1.734 1.00 0.00 O ATOM 553 CB VAL A 41 -6.154 2.381 -0.282 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.066 3.503 0.187 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.972 1.229 -0.854 1.00 0.00 C ATOM 0 H VAL A 41 -5.952 2.393 -3.177 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.706 3.840 -0.949 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.600 2.006 0.578 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.780 3.112 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.469 4.287 0.652 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.604 3.915 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.685 0.883 -0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.510 1.569 -1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.306 0.410 -1.127 1.00 0.00 H new ATOM 565 N ILE A 42 -2.763 2.315 -1.285 1.00 0.00 N ATOM 566 CA ILE A 42 -1.608 1.424 -1.393 1.00 0.00 C ATOM 567 C ILE A 42 -1.325 0.749 -0.049 1.00 0.00 C ATOM 568 O ILE A 42 -1.572 1.335 1.009 1.00 0.00 O ATOM 569 CB ILE A 42 -0.346 2.182 -1.883 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.706 1.197 -2.413 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.238 3.048 -0.774 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.966 1.332 -3.899 1.00 0.00 C ATOM 0 H ILE A 42 -2.530 3.283 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.851 0.661 -2.132 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.644 2.839 -2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.640 1.351 -1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.379 0.179 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.121 3.568 -1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.505 3.778 -0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.516 2.418 0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.719 0.606 -4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.042 1.149 -4.448 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.324 2.339 -4.116 1.00 0.00 H new ATOM 584 N LEU A 43 -0.819 -0.483 -0.095 1.00 0.00 N ATOM 585 CA LEU A 43 -0.520 -1.231 1.122 1.00 0.00 C ATOM 586 C LEU A 43 0.941 -1.644 1.170 1.00 0.00 C ATOM 587 O LEU A 43 1.447 -2.265 0.239 1.00 0.00 O ATOM 588 CB LEU A 43 -1.406 -2.474 1.216 1.00 0.00 C ATOM 589 CG LEU A 43 -2.894 -2.190 1.398 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.696 -3.480 1.348 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.135 -1.459 2.709 1.00 0.00 C ATOM 0 H LEU A 43 -0.609 -0.981 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.723 -0.576 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.272 -3.067 0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.063 -3.085 2.051 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.227 -1.552 0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.754 -3.256 1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.545 -3.965 0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.364 -4.146 2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.201 -1.263 2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.786 -2.075 3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.591 -0.515 2.704 1.00 0.00 H new ATOM 603 N PHE A 44 1.607 -1.299 2.268 1.00 0.00 N ATOM 604 CA PHE A 44 3.017 -1.635 2.451 1.00 0.00 C ATOM 605 C PHE A 44 3.181 -2.696 3.534 1.00 0.00 C ATOM 606 O PHE A 44 2.564 -2.601 4.598 1.00 0.00 O ATOM 607 CB PHE A 44 3.810 -0.381 2.829 1.00 0.00 C ATOM 608 CG PHE A 44 5.105 -0.234 2.079 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.106 0.006 0.715 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.320 -0.336 2.739 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.295 0.145 0.023 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.510 -0.198 2.053 1.00 0.00 C ATOM 613 CZ PHE A 44 7.498 0.041 0.693 1.00 0.00 C ATOM 0 H PHE A 44 1.193 -0.786 3.046 1.00 0.00 H new ATOM 0 HA PHE A 44 3.400 -2.034 1.512 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.192 0.498 2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.021 -0.404 3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.168 0.085 0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.336 -0.526 3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.283 0.335 -1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.450 -0.277 2.580 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.428 0.146 0.154 1.00 0.00 H new ATOM 623 N CYS A 45 4.013 -3.707 3.269 1.00 0.00 N ATOM 624 CA CYS A 45 4.234 -4.770 4.247 1.00 0.00 C ATOM 625 C CYS A 45 4.916 -4.224 5.504 1.00 0.00 C ATOM 626 O CYS A 45 5.672 -3.251 5.441 1.00 0.00 O ATOM 627 CB CYS A 45 5.061 -5.909 3.650 1.00 0.00 C ATOM 628 SG CYS A 45 4.929 -7.457 4.598 1.00 0.00 S ATOM 0 H CYS A 45 4.536 -3.810 2.399 1.00 0.00 H new ATOM 0 HA CYS A 45 3.258 -5.166 4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.736 -6.088 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.107 -5.606 3.604 1.00 0.00 H new ATOM 0 HG CYS A 45 3.954 -7.361 5.452 1.00 0.00 H new ATOM 633 N ASP A 46 4.631 -4.850 6.648 1.00 0.00 N ATOM 634 CA ASP A 46 5.203 -4.421 7.925 1.00 0.00 C ATOM 635 C ASP A 46 6.617 -4.966 8.148 1.00 0.00 C ATOM 636 O ASP A 46 7.345 -4.461 9.005 1.00 0.00 O ATOM 637 CB ASP A 46 4.280 -4.825 9.079 1.00 0.00 C ATOM 638 CG ASP A 46 3.408 -3.672 9.557 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.145 -2.742 8.758 1.00 0.00 O ATOM 640 OD2 ASP A 46 2.985 -3.699 10.730 1.00 0.00 O ATOM 0 H ASP A 46 4.008 -5.655 6.716 1.00 0.00 H new ATOM 0 HA ASP A 46 5.287 -3.335 7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.643 -5.650 8.759 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.882 -5.191 9.911 1.00 0.00 H new ATOM 645 N MET A 47 7.022 -5.973 7.367 1.00 0.00 N ATOM 646 CA MET A 47 8.364 -6.536 7.483 1.00 0.00 C ATOM 647 C MET A 47 9.013 -6.620 6.103 1.00 0.00 C ATOM 648 O MET A 47 10.033 -7.289 5.923 1.00 0.00 O ATOM 649 CB MET A 47 8.306 -7.925 8.128 1.00 0.00 C ATOM 650 CG MET A 47 9.470 -8.210 9.064 1.00 0.00 C ATOM 651 SD MET A 47 9.854 -9.969 9.178 1.00 0.00 S ATOM 652 CE MET A 47 11.063 -9.970 10.499 1.00 0.00 C ATOM 0 H MET A 47 6.440 -6.411 6.652 1.00 0.00 H new ATOM 0 HA MET A 47 8.965 -5.886 8.118 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.373 -8.020 8.683 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.288 -8.681 7.343 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.351 -7.671 8.716 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.234 -7.828 10.057 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.397 -10.991 10.686 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.917 -9.356 10.211 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.613 -9.564 11.405 1.00 0.00 H new ATOM 662 N CYS A 48 8.392 -5.945 5.129 1.00 0.00 N ATOM 663 CA CYS A 48 8.866 -5.948 3.761 1.00 0.00 C ATOM 664 C CYS A 48 8.498 -4.643 3.048 1.00 0.00 C ATOM 665 O CYS A 48 7.982 -3.707 3.667 1.00 0.00 O ATOM 666 CB CYS A 48 8.240 -7.130 3.025 1.00 0.00 C ATOM 667 SG CYS A 48 8.371 -8.724 3.897 1.00 0.00 S ATOM 0 H CYS A 48 7.551 -5.387 5.277 1.00 0.00 H new ATOM 0 HA CYS A 48 9.952 -6.037 3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.187 -6.914 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.715 -7.225 2.048 1.00 0.00 H new ATOM 0 HG CYS A 48 9.193 -8.605 4.897 1.00 0.00 H new ATOM 672 N ASN A 49 8.750 -4.598 1.739 1.00 0.00 N ATOM 673 CA ASN A 49 8.435 -3.426 0.924 1.00 0.00 C ATOM 674 C ASN A 49 7.282 -3.715 -0.046 1.00 0.00 C ATOM 675 O ASN A 49 7.011 -2.909 -0.938 1.00 0.00 O ATOM 676 CB ASN A 49 9.670 -2.967 0.139 1.00 0.00 C ATOM 677 CG ASN A 49 10.888 -2.769 1.023 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.795 -3.600 1.042 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.918 -1.664 1.763 1.00 0.00 N ATOM 0 H ASN A 49 9.174 -5.366 1.219 1.00 0.00 H new ATOM 0 HA ASN A 49 8.125 -2.630 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.901 -3.704 -0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.443 -2.032 -0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.713 -1.481 2.375 1.00 0.00 H new ATOM 0 HD22 ASN A 49 10.146 -0.999 1.719 1.00 0.00 H new ATOM 686 N LEU A 50 6.612 -4.865 0.125 1.00 0.00 N ATOM 687 CA LEU A 50 5.499 -5.243 -0.744 1.00 0.00 C ATOM 688 C LEU A 50 4.438 -4.147 -0.768 1.00 0.00 C ATOM 689 O LEU A 50 3.596 -4.061 0.128 1.00 0.00 O ATOM 690 CB LEU A 50 4.880 -6.572 -0.289 1.00 0.00 C ATOM 691 CG LEU A 50 3.668 -7.039 -1.103 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.112 -7.732 -2.385 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.790 -7.965 -0.271 1.00 0.00 C ATOM 0 H LEU A 50 6.824 -5.544 0.856 1.00 0.00 H new ATOM 0 HA LEU A 50 5.888 -5.371 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.647 -7.345 -0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.582 -6.477 0.755 1.00 0.00 H new ATOM 0 HG LEU A 50 3.082 -6.161 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.235 -8.055 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.695 -7.038 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.724 -8.599 -2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.935 -8.286 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.368 -8.837 0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.438 -7.435 0.614 1.00 0.00 H new ATOM 705 N ALA A 51 4.495 -3.309 -1.800 1.00 0.00 N ATOM 706 CA ALA A 51 3.551 -2.214 -1.948 1.00 0.00 C ATOM 707 C ALA A 51 2.529 -2.526 -3.033 1.00 0.00 C ATOM 708 O ALA A 51 2.858 -2.515 -4.218 1.00 0.00 O ATOM 709 CB ALA A 51 4.284 -0.922 -2.273 1.00 0.00 C ATOM 0 H ALA A 51 5.188 -3.371 -2.546 1.00 0.00 H new ATOM 0 HA ALA A 51 3.023 -2.089 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.563 -0.112 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.978 -0.685 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.837 -1.042 -3.205 1.00 0.00 H new ATOM 715 N VAL A 52 1.294 -2.812 -2.629 1.00 0.00 N ATOM 716 CA VAL A 52 0.229 -3.125 -3.580 1.00 0.00 C ATOM 717 C VAL A 52 -1.119 -2.615 -3.079 1.00 0.00 C ATOM 718 O VAL A 52 -1.469 -2.829 -1.918 1.00 0.00 O ATOM 719 CB VAL A 52 0.126 -4.646 -3.849 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.311 -5.136 -4.668 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.017 -5.428 -2.545 1.00 0.00 C ATOM 0 H VAL A 52 1.005 -2.834 -1.651 1.00 0.00 H new ATOM 0 HA VAL A 52 0.485 -2.622 -4.512 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.783 -4.819 -4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.214 -6.208 -4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.334 -4.613 -5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.235 -4.939 -4.125 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.054 -6.493 -2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.900 -5.241 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.873 -5.109 -2.003 1.00 0.00 H new ATOM 731 N HIS A 53 -1.886 -1.958 -3.952 1.00 0.00 N ATOM 732 CA HIS A 53 -3.203 -1.456 -3.558 1.00 0.00 C ATOM 733 C HIS A 53 -4.095 -2.621 -3.127 1.00 0.00 C ATOM 734 O HIS A 53 -4.043 -3.697 -3.723 1.00 0.00 O ATOM 735 CB HIS A 53 -3.884 -0.691 -4.704 1.00 0.00 C ATOM 736 CG HIS A 53 -3.081 0.445 -5.261 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.455 0.344 -6.476 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.854 1.679 -4.747 1.00 0.00 C ATOM 739 CE1 HIS A 53 -1.865 1.509 -6.681 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.078 2.350 -5.659 1.00 0.00 N ATOM 0 H HIS A 53 -1.624 -1.764 -4.919 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.059 -0.767 -2.726 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.105 -1.391 -5.509 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.838 -0.303 -4.348 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.446 -0.466 -7.096 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.214 2.060 -3.803 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.286 1.752 -7.559 1.00 0.00 H new ATOM 748 N GLN A 54 -4.911 -2.408 -2.095 1.00 0.00 N ATOM 749 CA GLN A 54 -5.812 -3.457 -1.605 1.00 0.00 C ATOM 750 C GLN A 54 -6.818 -3.876 -2.686 1.00 0.00 C ATOM 751 O GLN A 54 -7.379 -4.970 -2.625 1.00 0.00 O ATOM 752 CB GLN A 54 -6.549 -2.996 -0.343 1.00 0.00 C ATOM 753 CG GLN A 54 -7.530 -1.853 -0.572 1.00 0.00 C ATOM 754 CD GLN A 54 -8.978 -2.307 -0.531 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.705 -2.185 -1.517 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.407 -2.831 0.612 1.00 0.00 N ATOM 0 H GLN A 54 -4.969 -1.527 -1.584 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.202 -4.325 -1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.089 -3.844 0.078 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.814 -2.685 0.400 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.372 -1.087 0.187 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.325 -1.392 -1.538 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.771 -2.914 1.405 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.372 -3.150 0.696 1.00 0.00 H new ATOM 765 N GLU A 55 -7.018 -3.009 -3.684 1.00 0.00 N ATOM 766 CA GLU A 55 -7.925 -3.293 -4.791 1.00 0.00 C ATOM 767 C GLU A 55 -7.169 -4.001 -5.910 1.00 0.00 C ATOM 768 O GLU A 55 -7.745 -4.754 -6.696 1.00 0.00 O ATOM 769 CB GLU A 55 -8.549 -1.995 -5.314 1.00 0.00 C ATOM 770 CG GLU A 55 -10.004 -2.142 -5.734 1.00 0.00 C ATOM 771 CD GLU A 55 -10.879 -1.012 -5.224 1.00 0.00 C ATOM 772 OE1 GLU A 55 -11.156 -0.977 -4.006 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.288 -0.162 -6.041 1.00 0.00 O ATOM 0 H GLU A 55 -6.559 -2.100 -3.744 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.724 -3.943 -4.435 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.479 -1.231 -4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.968 -1.640 -6.165 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.062 -2.178 -6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.391 -3.091 -5.363 1.00 0.00 H new ATOM 780 N CYS A 56 -5.865 -3.742 -5.957 1.00 0.00 N ATOM 781 CA CYS A 56 -4.980 -4.320 -6.942 1.00 0.00 C ATOM 782 C CYS A 56 -4.661 -5.767 -6.584 1.00 0.00 C ATOM 783 O CYS A 56 -4.616 -6.639 -7.451 1.00 0.00 O ATOM 784 CB CYS A 56 -3.696 -3.496 -6.996 1.00 0.00 C ATOM 785 SG CYS A 56 -3.441 -2.599 -8.560 1.00 0.00 S ATOM 0 H CYS A 56 -5.396 -3.117 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.465 -4.310 -7.918 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.706 -2.777 -6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.847 -4.158 -6.829 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.252 -2.073 -8.570 1.00 0.00 H new ATOM 790 N TYR A 57 -4.439 -6.011 -5.293 1.00 0.00 N ATOM 791 CA TYR A 57 -4.127 -7.349 -4.810 1.00 0.00 C ATOM 792 C TYR A 57 -5.397 -8.183 -4.622 1.00 0.00 C ATOM 793 O TYR A 57 -5.369 -9.406 -4.764 1.00 0.00 O ATOM 794 CB TYR A 57 -3.351 -7.272 -3.491 1.00 0.00 C ATOM 795 CG TYR A 57 -2.435 -8.455 -3.252 1.00 0.00 C ATOM 796 CD1 TYR A 57 -2.891 -9.590 -2.591 1.00 0.00 C ATOM 797 CD2 TYR A 57 -1.114 -8.434 -3.684 1.00 0.00 C ATOM 798 CE1 TYR A 57 -2.055 -10.668 -2.369 1.00 0.00 C ATOM 799 CE2 TYR A 57 -0.275 -9.510 -3.467 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.750 -10.624 -2.808 1.00 0.00 C ATOM 801 OH TYR A 57 0.084 -11.697 -2.587 1.00 0.00 O ATOM 0 H TYR A 57 -4.470 -5.297 -4.565 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.507 -7.838 -5.562 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.758 -6.357 -3.482 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -4.060 -7.201 -2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.914 -9.630 -2.246 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.737 -7.562 -4.198 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.424 -11.542 -1.853 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.748 -9.479 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 57 0.970 -11.505 -2.960 1.00 0.00 H new ATOM 811 N GLY A 58 -6.504 -7.512 -4.295 1.00 0.00 N ATOM 812 CA GLY A 58 -7.767 -8.201 -4.083 1.00 0.00 C ATOM 813 C GLY A 58 -8.035 -8.483 -2.614 1.00 0.00 C ATOM 814 O GLY A 58 -8.635 -9.502 -2.276 1.00 0.00 O ATOM 0 H GLY A 58 -6.546 -6.500 -4.173 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.579 -7.597 -4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.762 -9.141 -4.635 1.00 0.00 H new ATOM 818 N VAL A 59 -7.593 -7.572 -1.742 1.00 0.00 N ATOM 819 CA VAL A 59 -7.791 -7.723 -0.304 1.00 0.00 C ATOM 820 C VAL A 59 -9.235 -7.393 0.075 1.00 0.00 C ATOM 821 O VAL A 59 -9.658 -6.238 -0.016 1.00 0.00 O ATOM 822 CB VAL A 59 -6.835 -6.812 0.502 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.920 -7.123 1.991 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.402 -6.953 0.004 1.00 0.00 C ATOM 0 H VAL A 59 -7.096 -6.723 -2.011 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.573 -8.762 -0.056 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.146 -5.778 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -6.240 -6.471 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.940 -6.958 2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.642 -8.163 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.749 -6.303 0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.078 -7.988 0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.353 -6.670 -1.047 1.00 0.00 H new ATOM 834 N PRO A 60 -10.018 -8.406 0.500 1.00 0.00 N ATOM 835 CA PRO A 60 -11.424 -8.213 0.885 1.00 0.00 C ATOM 836 C PRO A 60 -11.574 -7.359 2.144 1.00 0.00 C ATOM 837 O PRO A 60 -12.433 -6.476 2.202 1.00 0.00 O ATOM 838 CB PRO A 60 -11.930 -9.638 1.130 1.00 0.00 C ATOM 839 CG PRO A 60 -10.710 -10.437 1.434 1.00 0.00 C ATOM 840 CD PRO A 60 -9.597 -9.815 0.636 1.00 0.00 C ATOM 0 HA PRO A 60 -11.985 -7.679 0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.637 -9.668 1.959 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.448 -10.028 0.254 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.485 -10.415 2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -10.850 -11.482 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -8.639 -9.900 1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.482 -10.295 -0.336 1.00 0.00 H new ATOM 848 N TYR A 61 -10.734 -7.623 3.146 1.00 0.00 N ATOM 849 CA TYR A 61 -10.771 -6.876 4.398 1.00 0.00 C ATOM 850 C TYR A 61 -9.357 -6.550 4.873 1.00 0.00 C ATOM 851 O TYR A 61 -8.469 -7.401 4.829 1.00 0.00 O ATOM 852 CB TYR A 61 -11.514 -7.672 5.474 1.00 0.00 C ATOM 853 CG TYR A 61 -12.257 -6.801 6.466 1.00 0.00 C ATOM 854 CD1 TYR A 61 -11.572 -6.098 7.450 1.00 0.00 C ATOM 855 CD2 TYR A 61 -13.639 -6.682 6.416 1.00 0.00 C ATOM 856 CE1 TYR A 61 -12.244 -5.302 8.355 1.00 0.00 C ATOM 857 CE2 TYR A 61 -14.319 -5.888 7.319 1.00 0.00 C ATOM 858 CZ TYR A 61 -13.618 -5.198 8.286 1.00 0.00 C ATOM 859 OH TYR A 61 -14.293 -4.404 9.185 1.00 0.00 O ATOM 0 H TYR A 61 -10.020 -8.350 3.112 1.00 0.00 H new ATOM 0 HA TYR A 61 -11.303 -5.941 4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -12.223 -8.345 4.992 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.799 -8.294 6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.496 -6.176 7.507 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -14.192 -7.219 5.659 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.697 -4.763 9.114 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -15.395 -5.808 7.268 1.00 0.00 H new ATOM 0 HH TYR A 61 -15.254 -4.441 8.997 1.00 0.00 H new ATOM 869 N ILE A 62 -9.159 -5.312 5.326 1.00 0.00 N ATOM 870 CA ILE A 62 -7.854 -4.869 5.810 1.00 0.00 C ATOM 871 C ILE A 62 -7.683 -5.202 7.295 1.00 0.00 C ATOM 872 O ILE A 62 -8.577 -4.939 8.101 1.00 0.00 O ATOM 873 CB ILE A 62 -7.657 -3.349 5.607 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.000 -2.946 4.168 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.228 -2.944 5.944 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.320 -1.474 4.007 1.00 0.00 C ATOM 0 H ILE A 62 -9.887 -4.599 5.367 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.102 -5.401 5.227 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.334 -2.825 6.282 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.161 -3.199 3.520 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.853 -3.533 3.829 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.109 -1.871 5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.015 -3.192 6.984 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.535 -3.479 5.295 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.553 -1.264 2.963 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.178 -1.218 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.460 -0.879 4.314 1.00 0.00 H new ATOM 888 N PRO A 63 -6.527 -5.785 7.676 1.00 0.00 N ATOM 889 CA PRO A 63 -6.246 -6.148 9.071 1.00 0.00 C ATOM 890 C PRO A 63 -5.959 -4.928 9.945 1.00 0.00 C ATOM 891 O PRO A 63 -5.490 -3.898 9.454 1.00 0.00 O ATOM 892 CB PRO A 63 -5.004 -7.034 8.960 1.00 0.00 C ATOM 893 CG PRO A 63 -4.318 -6.565 7.724 1.00 0.00 C ATOM 894 CD PRO A 63 -5.407 -6.135 6.779 1.00 0.00 C ATOM 0 HA PRO A 63 -7.096 -6.639 9.545 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.362 -6.928 9.834 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.274 -8.088 8.888 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.643 -5.738 7.943 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.715 -7.361 7.287 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.098 -5.284 6.172 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.680 -6.935 6.091 1.00 0.00 H new ATOM 902 N GLU A 64 -6.239 -5.053 11.242 1.00 0.00 N ATOM 903 CA GLU A 64 -6.013 -3.962 12.190 1.00 0.00 C ATOM 904 C GLU A 64 -4.717 -4.176 12.978 1.00 0.00 C ATOM 905 O GLU A 64 -4.593 -3.728 14.121 1.00 0.00 O ATOM 906 CB GLU A 64 -7.199 -3.839 13.156 1.00 0.00 C ATOM 907 CG GLU A 64 -8.565 -3.909 12.481 1.00 0.00 C ATOM 908 CD GLU A 64 -9.057 -5.332 12.273 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.992 -6.133 13.230 1.00 0.00 O ATOM 910 OE2 GLU A 64 -9.502 -5.644 11.149 1.00 0.00 O ATOM 0 H GLU A 64 -6.623 -5.900 11.661 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.920 -3.037 11.621 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.132 -4.634 13.899 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.119 -2.894 13.693 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.291 -3.365 13.086 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.513 -3.405 11.516 1.00 0.00 H new ATOM 917 N GLY A 65 -3.752 -4.860 12.359 1.00 0.00 N ATOM 918 CA GLY A 65 -2.484 -5.120 13.012 1.00 0.00 C ATOM 919 C GLY A 65 -1.308 -4.993 12.065 1.00 0.00 C ATOM 920 O GLY A 65 -1.153 -3.971 11.394 1.00 0.00 O ATOM 0 H GLY A 65 -3.831 -5.238 11.415 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.356 -4.424 13.841 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.497 -6.123 13.438 1.00 0.00 H new ATOM 924 N GLN A 66 -0.480 -6.034 12.010 1.00 0.00 N ATOM 925 CA GLN A 66 0.689 -6.039 11.136 1.00 0.00 C ATOM 926 C GLN A 66 0.418 -6.841 9.866 1.00 0.00 C ATOM 927 O GLN A 66 -0.051 -7.980 9.931 1.00 0.00 O ATOM 928 CB GLN A 66 1.902 -6.623 11.869 1.00 0.00 C ATOM 929 CG GLN A 66 2.300 -5.845 13.117 1.00 0.00 C ATOM 930 CD GLN A 66 3.678 -6.224 13.626 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.821 -6.729 14.741 1.00 0.00 O ATOM 932 NE2 GLN A 66 4.703 -5.982 12.815 1.00 0.00 N ATOM 0 H GLN A 66 -0.598 -6.884 12.561 1.00 0.00 H new ATOM 0 HA GLN A 66 0.903 -5.007 10.856 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.684 -7.654 12.149 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.750 -6.651 11.184 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.279 -4.778 12.897 1.00 0.00 H new ATOM 0 HG3 GLN A 66 1.565 -6.024 13.902 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.541 -5.562 11.900 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.652 -6.216 13.108 1.00 0.00 H new ATOM 941 N TRP A 67 0.720 -6.243 8.715 1.00 0.00 N ATOM 942 CA TRP A 67 0.513 -6.910 7.433 1.00 0.00 C ATOM 943 C TRP A 67 1.769 -7.667 7.012 1.00 0.00 C ATOM 944 O TRP A 67 2.781 -7.057 6.666 1.00 0.00 O ATOM 945 CB TRP A 67 0.124 -5.896 6.350 1.00 0.00 C ATOM 946 CG TRP A 67 -0.461 -6.532 5.122 1.00 0.00 C ATOM 947 CD1 TRP A 67 -1.373 -7.548 5.082 1.00 0.00 C ATOM 948 CD2 TRP A 67 -0.172 -6.199 3.758 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.666 -7.868 3.779 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.944 -7.052 2.947 1.00 0.00 C ATOM 951 CE3 TRP A 67 0.663 -5.261 3.144 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.904 -6.997 1.556 1.00 0.00 C ATOM 953 CZ3 TRP A 67 0.702 -5.206 1.763 1.00 0.00 C ATOM 954 CH2 TRP A 67 -0.078 -6.068 0.982 1.00 0.00 C ATOM 0 H TRP A 67 1.107 -5.302 8.645 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.303 -7.623 7.552 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.597 -5.191 6.764 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.006 -5.321 6.068 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.801 -8.030 5.949 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.316 -8.595 3.479 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.267 -4.591 3.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.503 -7.663 0.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.345 -4.486 1.278 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.027 -5.999 -0.095 1.00 0.00 H new ATOM 965 N LEU A 68 1.689 -8.997 7.036 1.00 0.00 N ATOM 966 CA LEU A 68 2.814 -9.843 6.647 1.00 0.00 C ATOM 967 C LEU A 68 2.479 -10.602 5.368 1.00 0.00 C ATOM 968 O LEU A 68 1.635 -11.499 5.380 1.00 0.00 O ATOM 969 CB LEU A 68 3.171 -10.853 7.752 1.00 0.00 C ATOM 970 CG LEU A 68 3.848 -10.286 9.010 1.00 0.00 C ATOM 971 CD1 LEU A 68 5.313 -9.983 8.738 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.129 -9.045 9.516 1.00 0.00 C ATOM 0 H LEU A 68 0.856 -9.511 7.321 1.00 0.00 H new ATOM 0 HA LEU A 68 3.673 -9.192 6.482 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.256 -11.362 8.057 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.828 -11.609 7.323 1.00 0.00 H new ATOM 0 HG LEU A 68 3.789 -11.045 9.790 1.00 0.00 H new ATOM 0 HD11 LEU A 68 5.775 -9.582 9.640 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.825 -10.899 8.444 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.390 -9.250 7.935 1.00 0.00 H new ATOM 0 HD21 LEU A 68 3.634 -8.670 10.406 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.140 -8.277 8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.098 -9.297 9.763 1.00 0.00 H new ATOM 984 N CYS A 69 3.143 -10.244 4.272 1.00 0.00 N ATOM 985 CA CYS A 69 2.917 -10.904 2.990 1.00 0.00 C ATOM 986 C CYS A 69 3.278 -12.388 3.079 1.00 0.00 C ATOM 987 O CYS A 69 3.981 -12.813 3.996 1.00 0.00 O ATOM 988 CB CYS A 69 3.722 -10.216 1.879 1.00 0.00 C ATOM 989 SG CYS A 69 5.531 -10.346 2.056 1.00 0.00 S ATOM 0 H CYS A 69 3.841 -9.501 4.246 1.00 0.00 H new ATOM 0 HA CYS A 69 1.858 -10.824 2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.433 -10.646 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.448 -9.161 1.851 1.00 0.00 H new ATOM 0 HG CYS A 69 5.833 -10.516 3.309 1.00 0.00 H new ATOM 994 N ARG A 70 2.767 -13.171 2.133 1.00 0.00 N ATOM 995 CA ARG A 70 2.995 -14.620 2.099 1.00 0.00 C ATOM 996 C ARG A 70 4.463 -15.018 2.306 1.00 0.00 C ATOM 997 O ARG A 70 4.738 -16.104 2.815 1.00 0.00 O ATOM 998 CB ARG A 70 2.501 -15.189 0.768 1.00 0.00 C ATOM 999 CG ARG A 70 2.445 -16.710 0.732 1.00 0.00 C ATOM 1000 CD ARG A 70 3.302 -17.272 -0.394 1.00 0.00 C ATOM 1001 NE ARG A 70 3.810 -18.608 -0.085 1.00 0.00 N ATOM 1002 CZ ARG A 70 3.096 -19.731 -0.216 1.00 0.00 C ATOM 1003 NH1 ARG A 70 1.828 -19.686 -0.624 1.00 0.00 N ATOM 1004 NH2 ARG A 70 3.651 -20.904 0.070 1.00 0.00 N ATOM 0 H ARG A 70 2.185 -12.825 1.370 1.00 0.00 H new ATOM 0 HA ARG A 70 2.434 -15.038 2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.507 -14.793 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.155 -14.840 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.787 -17.111 1.686 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.413 -17.034 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.714 -17.311 -1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.140 -16.600 -0.581 1.00 0.00 H new ATOM 0 HE ARG A 70 4.769 -18.688 0.252 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.393 -18.789 -0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.292 -20.549 -0.721 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.619 -20.946 0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 70 3.109 -21.762 -0.029 1.00 0.00 H new ATOM 1018 N HIS A 71 5.403 -14.159 1.907 1.00 0.00 N ATOM 1019 CA HIS A 71 6.820 -14.472 2.046 1.00 0.00 C ATOM 1020 C HIS A 71 7.271 -14.388 3.495 1.00 0.00 C ATOM 1021 O HIS A 71 7.964 -15.279 3.992 1.00 0.00 O ATOM 1022 CB HIS A 71 7.663 -13.530 1.180 1.00 0.00 C ATOM 1023 CG HIS A 71 7.342 -13.610 -0.283 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.447 -14.776 -1.014 1.00 0.00 N ATOM 1025 CD2 HIS A 71 6.909 -12.663 -1.150 1.00 0.00 C ATOM 1026 CE1 HIS A 71 7.095 -14.541 -2.266 1.00 0.00 C ATOM 1027 NE2 HIS A 71 6.764 -13.267 -2.374 1.00 0.00 N ATOM 0 H HIS A 71 5.208 -13.249 1.489 1.00 0.00 H new ATOM 0 HA HIS A 71 6.965 -15.498 1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.513 -12.505 1.521 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.718 -13.763 1.325 1.00 0.00 H new ATOM 0 HD2 HIS A 71 6.714 -11.626 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.080 -15.267 -3.065 1.00 0.00 H new ATOM 0 HE2 HIS A 71 6.451 -12.806 -3.229 1.00 0.00 H new ATOM 1036 N CYS A 72 6.881 -13.315 4.169 1.00 0.00 N ATOM 1037 CA CYS A 72 7.259 -13.119 5.556 1.00 0.00 C ATOM 1038 C CYS A 72 6.349 -13.884 6.510 1.00 0.00 C ATOM 1039 O CYS A 72 6.834 -14.548 7.426 1.00 0.00 O ATOM 1040 CB CYS A 72 7.273 -11.641 5.885 1.00 0.00 C ATOM 1041 SG CYS A 72 5.685 -10.796 5.665 1.00 0.00 S ATOM 0 H CYS A 72 6.305 -12.570 3.777 1.00 0.00 H new ATOM 0 HA CYS A 72 8.263 -13.521 5.690 1.00 0.00 H new ATOM 0 HB2 CYS A 72 7.594 -11.517 6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.019 -11.151 5.259 1.00 0.00 H new ATOM 0 HG CYS A 72 5.893 -9.585 5.240 1.00 0.00 H new