USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=17 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 -149:sc= 0.056 USER MOD Set 1.2: A 48 CYS SG : rot -7:sc= 0.706 USER MOD Set 1.3: A 69 CYS SG : rot -115:sc= -2.06! USER MOD Set 1.4: A 72 CYS SG : rot 90:sc= -2.22! USER MOD Set 2.1: A 47 MET CE :methyl -160:sc= 0 (180deg=0) USER MOD Set 2.2: A 66 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.11) USER MOD Set 3.1: A 6 THR OG1 : rot 180:sc= 0.555 USER MOD Set 3.2: A 28 CYS SG : rot 50:sc= 0.544 USER MOD Set 3.3: A 31 CYS SG : rot -55:sc= 0.329 USER MOD Set 3.4: A 40 ASN : amide:sc= -0.335 K(o=-4,f=-11!) USER MOD Set 3.5: A 53 HIS : +bothHN:sc= -1.78 K(o=-4,f=-7.3) USER MOD Set 3.6: A 56 CYS SG : rot -173:sc= -3.28 USER MOD Set 4.1: A 5 GLN : amide:sc= 0.778 K(o=1.6,f=-1.1!) USER MOD Set 4.2: A 39 SER OG : rot 110:sc= 0.858 USER MOD Single : A 1 ALA N :NH3+ -130:sc= 2.11 (180deg=0.162) USER MOD Single : A 3 THR OG1 : rot -170:sc= -0.925 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 151:sc= -0.426 (180deg=-1.37!) USER MOD Single : A 49 ASN : amide:sc= -0.0422 X(o=-0.042,f=-0.32) USER MOD Single : A 54 GLN : amide:sc=-0.000732 X(o=-0.00073,f=-0.017) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.628 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.715 -2.568 9.274 1.00 0.00 N ATOM 2 CA ALA A 1 -1.942 -2.657 8.006 1.00 0.00 C ATOM 3 C ALA A 1 -1.661 -1.270 7.434 1.00 0.00 C ATOM 4 O ALA A 1 -2.587 -0.501 7.165 1.00 0.00 O ATOM 5 CB ALA A 1 -2.691 -3.506 6.986 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.251 -3.145 10.004 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.753 -1.577 9.588 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.681 -2.919 9.117 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.986 -3.132 8.228 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.113 -3.561 6.064 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.836 -4.510 7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.661 -3.054 6.779 1.00 0.00 H new ATOM 13 N ARG A 2 -0.376 -0.956 7.253 1.00 0.00 N ATOM 14 CA ARG A 2 0.033 0.340 6.716 1.00 0.00 C ATOM 15 C ARG A 2 -0.512 0.550 5.302 1.00 0.00 C ATOM 16 O ARG A 2 -0.263 -0.258 4.405 1.00 0.00 O ATOM 17 CB ARG A 2 1.559 0.450 6.712 1.00 0.00 C ATOM 18 CG ARG A 2 2.150 0.684 8.093 1.00 0.00 C ATOM 19 CD ARG A 2 3.630 1.018 8.019 1.00 0.00 C ATOM 20 NE ARG A 2 4.470 -0.176 8.148 1.00 0.00 N ATOM 21 CZ ARG A 2 5.382 -0.560 7.250 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.583 0.140 6.135 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.102 -1.653 7.471 1.00 0.00 N ATOM 0 H ARG A 2 0.398 -1.583 7.471 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.381 1.118 7.358 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.981 -0.464 6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.855 1.267 6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.617 1.498 8.584 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.008 -0.206 8.706 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.843 1.510 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.882 1.725 8.809 1.00 0.00 H new ATOM 0 HE ARG A 2 4.350 -0.753 8.980 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.037 0.983 5.957 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.283 -0.167 5.460 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.958 -2.195 8.323 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.800 -1.951 6.789 1.00 0.00 H new ATOM 37 N THR A 3 -1.266 1.637 5.117 1.00 0.00 N ATOM 38 CA THR A 3 -1.859 1.953 3.819 1.00 0.00 C ATOM 39 C THR A 3 -1.732 3.444 3.494 1.00 0.00 C ATOM 40 O THR A 3 -1.824 4.291 4.385 1.00 0.00 O ATOM 41 CB THR A 3 -3.339 1.546 3.800 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.557 0.380 4.578 1.00 0.00 O ATOM 43 CG2 THR A 3 -3.870 1.273 2.408 1.00 0.00 C ATOM 0 H THR A 3 -1.479 2.312 5.851 1.00 0.00 H new ATOM 0 HA THR A 3 -1.315 1.390 3.060 1.00 0.00 H new ATOM 0 HB THR A 3 -3.872 2.401 4.216 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.467 0.050 4.425 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.921 0.991 2.468 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.770 2.171 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.302 0.461 1.955 1.00 0.00 H new ATOM 51 N LYS A 4 -1.538 3.755 2.208 1.00 0.00 N ATOM 52 CA LYS A 4 -1.416 5.141 1.756 1.00 0.00 C ATOM 53 C LYS A 4 -2.507 5.459 0.733 1.00 0.00 C ATOM 54 O LYS A 4 -2.634 4.772 -0.282 1.00 0.00 O ATOM 55 CB LYS A 4 -0.032 5.399 1.149 1.00 0.00 C ATOM 56 CG LYS A 4 0.832 6.339 1.980 1.00 0.00 C ATOM 57 CD LYS A 4 1.375 7.491 1.147 1.00 0.00 C ATOM 58 CE LYS A 4 2.184 8.456 2.001 1.00 0.00 C ATOM 59 NZ LYS A 4 2.426 9.753 1.308 1.00 0.00 N ATOM 0 H LYS A 4 -1.462 3.063 1.462 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.537 5.794 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.488 4.448 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.155 5.819 0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.245 6.735 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.662 5.782 2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.000 7.100 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.549 8.023 0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.657 8.639 2.938 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.140 7.999 2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.980 10.379 1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.952 9.583 0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.515 10.203 1.086 1.00 0.00 H new ATOM 73 N GLN A 5 -3.298 6.496 1.013 1.00 0.00 N ATOM 74 CA GLN A 5 -4.387 6.897 0.125 1.00 0.00 C ATOM 75 C GLN A 5 -4.067 8.208 -0.588 1.00 0.00 C ATOM 76 O GLN A 5 -3.615 9.171 0.035 1.00 0.00 O ATOM 77 CB GLN A 5 -5.688 7.040 0.923 1.00 0.00 C ATOM 78 CG GLN A 5 -6.918 7.315 0.067 1.00 0.00 C ATOM 79 CD GLN A 5 -7.839 8.362 0.674 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.711 8.717 1.847 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.778 8.861 -0.121 1.00 0.00 N ATOM 0 H GLN A 5 -3.204 7.073 1.849 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.509 6.122 -0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.853 6.126 1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.572 7.850 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.600 7.647 -0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.473 6.387 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.851 8.541 -1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.426 9.564 0.234 1.00 0.00 H new ATOM 90 N THR A 6 -4.310 8.237 -1.898 1.00 0.00 N ATOM 91 CA THR A 6 -4.054 9.427 -2.703 1.00 0.00 C ATOM 92 C THR A 6 -5.124 9.595 -3.783 1.00 0.00 C ATOM 93 O THR A 6 -5.520 8.625 -4.429 1.00 0.00 O ATOM 94 CB THR A 6 -2.665 9.355 -3.351 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.651 8.418 -4.414 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.566 8.966 -2.381 1.00 0.00 C ATOM 0 H THR A 6 -4.685 7.447 -2.424 1.00 0.00 H new ATOM 0 HA THR A 6 -4.089 10.292 -2.040 1.00 0.00 H new ATOM 0 HB THR A 6 -2.467 10.364 -3.712 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.757 8.390 -4.813 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.611 8.934 -2.906 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.514 9.700 -1.577 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.782 7.983 -1.962 1.00 0.00 H new ATOM 355 N ALA A 26 4.262 4.840 -1.976 1.00 0.00 N ATOM 356 CA ALA A 26 4.636 3.477 -2.360 1.00 0.00 C ATOM 357 C ALA A 26 4.435 3.268 -3.864 1.00 0.00 C ATOM 358 O ALA A 26 3.942 4.158 -4.559 1.00 0.00 O ATOM 359 CB ALA A 26 3.827 2.456 -1.570 1.00 0.00 C ATOM 0 HA ALA A 26 5.692 3.334 -2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.119 1.450 -1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.017 2.587 -0.505 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.765 2.600 -1.770 1.00 0.00 H new ATOM 365 N VAL A 27 4.816 2.089 -4.362 1.00 0.00 N ATOM 366 CA VAL A 27 4.672 1.775 -5.784 1.00 0.00 C ATOM 367 C VAL A 27 4.022 0.406 -5.985 1.00 0.00 C ATOM 368 O VAL A 27 4.613 -0.626 -5.660 1.00 0.00 O ATOM 369 CB VAL A 27 6.035 1.807 -6.515 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.485 3.244 -6.751 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.090 1.031 -5.734 1.00 0.00 C ATOM 0 H VAL A 27 5.225 1.340 -3.804 1.00 0.00 H new ATOM 0 HA VAL A 27 4.027 2.543 -6.212 1.00 0.00 H new ATOM 0 HB VAL A 27 5.911 1.324 -7.484 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.446 3.245 -7.266 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.745 3.761 -7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.586 3.755 -5.794 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.039 1.068 -6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.212 1.476 -4.746 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.774 -0.007 -5.628 1.00 0.00 H new ATOM 381 N CYS A 28 2.797 0.404 -6.510 1.00 0.00 N ATOM 382 CA CYS A 28 2.060 -0.837 -6.739 1.00 0.00 C ATOM 383 C CYS A 28 2.715 -1.693 -7.825 1.00 0.00 C ATOM 384 O CYS A 28 3.374 -1.176 -8.728 1.00 0.00 O ATOM 385 CB CYS A 28 0.610 -0.535 -7.110 1.00 0.00 C ATOM 386 SG CYS A 28 -0.348 -2.004 -7.598 1.00 0.00 S ATOM 0 H CYS A 28 2.295 1.248 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 28 2.080 -1.406 -5.810 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.120 -0.059 -6.261 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.597 0.184 -7.929 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.196 -2.937 -6.706 1.00 0.00 H new ATOM 391 N SER A 29 2.523 -3.009 -7.720 1.00 0.00 N ATOM 392 CA SER A 29 3.089 -3.957 -8.679 1.00 0.00 C ATOM 393 C SER A 29 2.017 -4.547 -9.602 1.00 0.00 C ATOM 394 O SER A 29 2.313 -4.905 -10.745 1.00 0.00 O ATOM 395 CB SER A 29 3.811 -5.086 -7.940 1.00 0.00 C ATOM 396 OG SER A 29 5.162 -4.747 -7.677 1.00 0.00 O ATOM 0 H SER A 29 1.977 -3.443 -6.976 1.00 0.00 H new ATOM 0 HA SER A 29 3.799 -3.409 -9.299 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.297 -5.297 -7.002 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.772 -5.997 -8.536 1.00 0.00 H new ATOM 0 HG SER A 29 5.598 -5.485 -7.203 1.00 0.00 H new ATOM 402 N ILE A 30 0.776 -4.651 -9.114 1.00 0.00 N ATOM 403 CA ILE A 30 -0.315 -5.199 -9.916 1.00 0.00 C ATOM 404 C ILE A 30 -0.675 -4.264 -11.068 1.00 0.00 C ATOM 405 O ILE A 30 -1.100 -4.713 -12.133 1.00 0.00 O ATOM 406 CB ILE A 30 -1.576 -5.458 -9.054 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.396 -6.721 -8.207 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.821 -5.574 -9.930 1.00 0.00 C ATOM 409 CD1 ILE A 30 -1.011 -6.439 -6.770 1.00 0.00 C ATOM 0 H ILE A 30 0.506 -4.364 -8.173 1.00 0.00 H new ATOM 0 HA ILE A 30 0.035 -6.148 -10.322 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.710 -4.608 -8.385 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.324 -7.292 -8.220 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.630 -7.348 -8.663 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.693 -5.756 -9.301 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.962 -4.647 -10.487 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.699 -6.402 -10.628 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.901 -7.380 -6.231 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.067 -5.895 -6.746 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.788 -5.839 -6.296 1.00 0.00 H new ATOM 421 N CYS A 31 -0.518 -2.961 -10.842 1.00 0.00 N ATOM 422 CA CYS A 31 -0.844 -1.965 -11.851 1.00 0.00 C ATOM 423 C CYS A 31 0.260 -0.913 -11.973 1.00 0.00 C ATOM 424 O CYS A 31 0.930 -0.584 -10.992 1.00 0.00 O ATOM 425 CB CYS A 31 -2.182 -1.309 -11.499 1.00 0.00 C ATOM 426 SG CYS A 31 -2.067 0.016 -10.251 1.00 0.00 S ATOM 0 H CYS A 31 -0.166 -2.574 -9.966 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.926 -2.460 -12.819 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.621 -0.898 -12.408 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.864 -2.077 -11.134 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.485 -0.443 -9.183 1.00 0.00 H new ATOM 431 N MET A 32 0.438 -0.391 -13.187 1.00 0.00 N ATOM 432 CA MET A 32 1.457 0.626 -13.452 1.00 0.00 C ATOM 433 C MET A 32 0.825 2.021 -13.494 1.00 0.00 C ATOM 434 O MET A 32 1.142 2.832 -14.366 1.00 0.00 O ATOM 435 CB MET A 32 2.174 0.324 -14.774 1.00 0.00 C ATOM 436 CG MET A 32 3.691 0.397 -14.679 1.00 0.00 C ATOM 437 SD MET A 32 4.454 0.986 -16.205 1.00 0.00 S ATOM 438 CE MET A 32 3.720 2.614 -16.348 1.00 0.00 C ATOM 0 H MET A 32 -0.112 -0.656 -14.004 1.00 0.00 H new ATOM 0 HA MET A 32 2.188 0.604 -12.644 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.888 -0.672 -15.113 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.832 1.029 -15.532 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.969 1.059 -13.859 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.084 -0.591 -14.438 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.406 3.278 -16.874 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.785 2.544 -16.904 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.522 3.012 -15.353 1.00 0.00 H new ATOM 524 N SER A 39 -9.603 7.746 -6.401 1.00 0.00 N ATOM 525 CA SER A 39 -8.825 7.499 -5.186 1.00 0.00 C ATOM 526 C SER A 39 -8.333 6.050 -5.130 1.00 0.00 C ATOM 527 O SER A 39 -8.931 5.160 -5.738 1.00 0.00 O ATOM 528 CB SER A 39 -9.662 7.815 -3.944 1.00 0.00 C ATOM 529 OG SER A 39 -8.871 8.423 -2.937 1.00 0.00 O ATOM 0 HA SER A 39 -7.955 8.155 -5.207 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.484 8.478 -4.215 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.106 6.898 -3.558 1.00 0.00 H new ATOM 0 HG SER A 39 -9.128 9.364 -2.843 1.00 0.00 H new ATOM 535 N ASN A 40 -7.238 5.826 -4.400 1.00 0.00 N ATOM 536 CA ASN A 40 -6.657 4.487 -4.264 1.00 0.00 C ATOM 537 C ASN A 40 -5.966 4.319 -2.910 1.00 0.00 C ATOM 538 O ASN A 40 -5.715 5.301 -2.208 1.00 0.00 O ATOM 539 CB ASN A 40 -5.655 4.230 -5.396 1.00 0.00 C ATOM 540 CG ASN A 40 -4.343 4.968 -5.196 1.00 0.00 C ATOM 541 OD1 ASN A 40 -3.313 4.358 -4.916 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.375 6.290 -5.328 1.00 0.00 N ATOM 0 H ASN A 40 -6.735 6.555 -3.893 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.467 3.760 -4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.458 3.160 -5.466 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.098 4.535 -6.344 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.524 6.836 -5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.251 6.758 -5.561 1.00 0.00 H new ATOM 549 N VAL A 41 -5.652 3.070 -2.553 1.00 0.00 N ATOM 550 CA VAL A 41 -4.983 2.774 -1.285 1.00 0.00 C ATOM 551 C VAL A 41 -3.909 1.697 -1.458 1.00 0.00 C ATOM 552 O VAL A 41 -4.223 0.521 -1.641 1.00 0.00 O ATOM 553 CB VAL A 41 -5.982 2.316 -0.198 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.800 3.490 0.314 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.891 1.213 -0.723 1.00 0.00 C ATOM 0 H VAL A 41 -5.851 2.249 -3.125 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.515 3.704 -0.963 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.408 1.912 0.636 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.496 3.143 1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.134 4.238 0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.358 3.932 -0.511 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.584 0.909 0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.453 1.582 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.287 0.357 -1.026 1.00 0.00 H new ATOM 565 N ILE A 42 -2.642 2.108 -1.392 1.00 0.00 N ATOM 566 CA ILE A 42 -1.523 1.176 -1.534 1.00 0.00 C ATOM 567 C ILE A 42 -1.162 0.559 -0.180 1.00 0.00 C ATOM 568 O ILE A 42 -1.218 1.232 0.850 1.00 0.00 O ATOM 569 CB ILE A 42 -0.281 1.862 -2.152 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.734 0.816 -2.626 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.363 2.827 -1.164 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.992 0.860 -4.116 1.00 0.00 C ATOM 0 H ILE A 42 -2.365 3.078 -1.241 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.842 0.386 -2.213 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.611 2.438 -3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.675 0.968 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.374 -0.177 -2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.233 3.294 -1.626 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.357 3.597 -0.885 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.674 2.282 -0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.720 0.093 -4.382 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.061 0.678 -4.652 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.382 1.841 -4.389 1.00 0.00 H new ATOM 584 N LEU A 43 -0.806 -0.725 -0.188 1.00 0.00 N ATOM 585 CA LEU A 43 -0.453 -1.434 1.041 1.00 0.00 C ATOM 586 C LEU A 43 1.013 -1.841 1.047 1.00 0.00 C ATOM 587 O LEU A 43 1.504 -2.432 0.088 1.00 0.00 O ATOM 588 CB LEU A 43 -1.331 -2.674 1.207 1.00 0.00 C ATOM 589 CG LEU A 43 -2.814 -2.386 1.432 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.638 -3.645 1.237 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.037 -1.812 2.820 1.00 0.00 C ATOM 0 H LEU A 43 -0.754 -1.295 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.622 -0.753 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.227 -3.296 0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.957 -3.256 2.049 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.138 -1.649 0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.692 -3.419 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.501 -4.016 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.314 -4.405 1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.099 -1.612 2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.697 -2.528 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.476 -0.884 2.924 1.00 0.00 H new ATOM 603 N PHE A 44 1.696 -1.527 2.143 1.00 0.00 N ATOM 604 CA PHE A 44 3.111 -1.857 2.296 1.00 0.00 C ATOM 605 C PHE A 44 3.297 -2.973 3.318 1.00 0.00 C ATOM 606 O PHE A 44 2.707 -2.930 4.400 1.00 0.00 O ATOM 607 CB PHE A 44 3.889 -0.617 2.743 1.00 0.00 C ATOM 608 CG PHE A 44 5.101 -0.321 1.907 1.00 0.00 C ATOM 609 CD1 PHE A 44 4.979 -0.060 0.554 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.363 -0.293 2.479 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.092 0.223 -0.214 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.479 -0.011 1.718 1.00 0.00 C ATOM 613 CZ PHE A 44 7.343 0.248 0.368 1.00 0.00 C ATOM 0 H PHE A 44 1.291 -1.042 2.943 1.00 0.00 H new ATOM 0 HA PHE A 44 3.491 -2.198 1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.223 0.246 2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.199 -0.750 3.780 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.003 -0.078 0.093 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.474 -0.495 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.983 0.425 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.457 0.007 2.177 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.214 0.470 -0.231 1.00 0.00 H new ATOM 623 N CYS A 45 4.123 -3.967 2.984 1.00 0.00 N ATOM 624 CA CYS A 45 4.371 -5.075 3.906 1.00 0.00 C ATOM 625 C CYS A 45 4.990 -4.561 5.204 1.00 0.00 C ATOM 626 O CYS A 45 5.730 -3.572 5.201 1.00 0.00 O ATOM 627 CB CYS A 45 5.282 -6.133 3.279 1.00 0.00 C ATOM 628 SG CYS A 45 5.323 -7.698 4.216 1.00 0.00 S ATOM 0 H CYS A 45 4.623 -4.027 2.097 1.00 0.00 H new ATOM 0 HA CYS A 45 3.410 -5.541 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.946 -6.335 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.294 -5.734 3.207 1.00 0.00 H new ATOM 0 HG CYS A 45 6.492 -8.252 4.084 1.00 0.00 H new ATOM 633 N ASP A 46 4.680 -5.229 6.312 1.00 0.00 N ATOM 634 CA ASP A 46 5.203 -4.825 7.614 1.00 0.00 C ATOM 635 C ASP A 46 6.628 -5.337 7.843 1.00 0.00 C ATOM 636 O ASP A 46 7.305 -4.879 8.766 1.00 0.00 O ATOM 637 CB ASP A 46 4.277 -5.293 8.740 1.00 0.00 C ATOM 638 CG ASP A 46 3.938 -4.178 9.718 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.869 -3.003 9.292 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.737 -4.479 10.911 1.00 0.00 O ATOM 0 H ASP A 46 4.073 -6.048 6.335 1.00 0.00 H new ATOM 0 HA ASP A 46 5.242 -3.736 7.622 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.356 -5.686 8.309 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.752 -6.113 9.279 1.00 0.00 H new ATOM 645 N MET A 47 7.097 -6.258 6.995 1.00 0.00 N ATOM 646 CA MET A 47 8.455 -6.781 7.114 1.00 0.00 C ATOM 647 C MET A 47 9.156 -6.707 5.759 1.00 0.00 C ATOM 648 O MET A 47 10.201 -7.328 5.555 1.00 0.00 O ATOM 649 CB MET A 47 8.439 -8.231 7.615 1.00 0.00 C ATOM 650 CG MET A 47 7.681 -8.430 8.918 1.00 0.00 C ATOM 651 SD MET A 47 8.732 -8.227 10.371 1.00 0.00 S ATOM 652 CE MET A 47 7.532 -8.420 11.688 1.00 0.00 C ATOM 0 H MET A 47 6.558 -6.653 6.224 1.00 0.00 H new ATOM 0 HA MET A 47 8.998 -6.174 7.838 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.993 -8.864 6.848 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.467 -8.569 7.750 1.00 0.00 H new ATOM 0 HG2 MET A 47 6.858 -7.717 8.967 1.00 0.00 H new ATOM 0 HG3 MET A 47 7.241 -9.427 8.929 1.00 0.00 H new ATOM 0 HE1 MET A 47 7.925 -7.982 12.606 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.606 -7.915 11.413 1.00 0.00 H new ATOM 0 HE3 MET A 47 7.334 -9.480 11.847 1.00 0.00 H new ATOM 662 N CYS A 48 8.554 -5.955 4.830 1.00 0.00 N ATOM 663 CA CYS A 48 9.084 -5.813 3.488 1.00 0.00 C ATOM 664 C CYS A 48 8.667 -4.478 2.866 1.00 0.00 C ATOM 665 O CYS A 48 8.090 -3.620 3.537 1.00 0.00 O ATOM 666 CB CYS A 48 8.555 -6.956 2.624 1.00 0.00 C ATOM 667 SG CYS A 48 8.899 -8.620 3.267 1.00 0.00 S ATOM 0 H CYS A 48 7.692 -5.435 4.995 1.00 0.00 H new ATOM 0 HA CYS A 48 10.172 -5.842 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.477 -6.840 2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.988 -6.870 1.628 1.00 0.00 H new ATOM 0 HG CYS A 48 9.681 -8.532 4.302 1.00 0.00 H new ATOM 672 N ASN A 49 8.944 -4.328 1.570 1.00 0.00 N ATOM 673 CA ASN A 49 8.583 -3.122 0.830 1.00 0.00 C ATOM 674 C ASN A 49 7.471 -3.415 -0.186 1.00 0.00 C ATOM 675 O ASN A 49 7.136 -2.559 -1.008 1.00 0.00 O ATOM 676 CB ASN A 49 9.809 -2.539 0.117 1.00 0.00 C ATOM 677 CG ASN A 49 10.479 -3.536 -0.812 1.00 0.00 C ATOM 678 OD1 ASN A 49 9.988 -3.804 -1.909 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.609 -4.089 -0.382 1.00 0.00 N ATOM 0 H ASN A 49 9.421 -5.034 1.009 1.00 0.00 H new ATOM 0 HA ASN A 49 8.212 -2.388 1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.508 -1.662 -0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.530 -2.202 0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.102 -4.763 -0.968 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.983 -3.840 0.534 1.00 0.00 H new ATOM 686 N LEU A 50 6.902 -4.629 -0.125 1.00 0.00 N ATOM 687 CA LEU A 50 5.830 -5.026 -1.036 1.00 0.00 C ATOM 688 C LEU A 50 4.687 -4.019 -0.990 1.00 0.00 C ATOM 689 O LEU A 50 3.960 -3.933 0.001 1.00 0.00 O ATOM 690 CB LEU A 50 5.316 -6.426 -0.682 1.00 0.00 C ATOM 691 CG LEU A 50 4.621 -7.179 -1.822 1.00 0.00 C ATOM 692 CD1 LEU A 50 3.404 -6.414 -2.316 1.00 0.00 C ATOM 693 CD2 LEU A 50 5.595 -7.441 -2.965 1.00 0.00 C ATOM 0 H LEU A 50 7.170 -5.348 0.547 1.00 0.00 H new ATOM 0 HA LEU A 50 6.233 -5.048 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.157 -7.026 -0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.619 -6.339 0.151 1.00 0.00 H new ATOM 0 HG LEU A 50 4.280 -8.140 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.929 -6.969 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.696 -6.289 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.713 -5.435 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.083 -7.976 -3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.971 -6.492 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.429 -8.042 -2.602 1.00 0.00 H new ATOM 705 N ALA A 51 4.545 -3.252 -2.067 1.00 0.00 N ATOM 706 CA ALA A 51 3.503 -2.238 -2.153 1.00 0.00 C ATOM 707 C ALA A 51 2.460 -2.607 -3.204 1.00 0.00 C ATOM 708 O ALA A 51 2.756 -2.618 -4.396 1.00 0.00 O ATOM 709 CB ALA A 51 4.111 -0.881 -2.470 1.00 0.00 C ATOM 0 H ALA A 51 5.140 -3.315 -2.893 1.00 0.00 H new ATOM 0 HA ALA A 51 3.004 -2.185 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.320 -0.133 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.812 -0.604 -1.683 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.637 -0.932 -3.423 1.00 0.00 H new ATOM 715 N VAL A 52 1.242 -2.906 -2.755 1.00 0.00 N ATOM 716 CA VAL A 52 0.157 -3.266 -3.667 1.00 0.00 C ATOM 717 C VAL A 52 -1.187 -2.768 -3.142 1.00 0.00 C ATOM 718 O VAL A 52 -1.499 -2.947 -1.965 1.00 0.00 O ATOM 719 CB VAL A 52 0.073 -4.795 -3.892 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.304 -5.300 -4.631 1.00 0.00 C ATOM 721 CG2 VAL A 52 -0.107 -5.533 -2.572 1.00 0.00 C ATOM 0 H VAL A 52 0.982 -2.906 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 52 0.380 -2.785 -4.619 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.802 -4.996 -4.510 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.224 -6.377 -4.778 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.375 -4.806 -5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.196 -5.080 -4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.163 -6.605 -2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.740 -5.323 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.027 -5.200 -2.092 1.00 0.00 H new ATOM 731 N HIS A 53 -1.988 -2.155 -4.014 1.00 0.00 N ATOM 732 CA HIS A 53 -3.304 -1.657 -3.606 1.00 0.00 C ATOM 733 C HIS A 53 -4.180 -2.812 -3.118 1.00 0.00 C ATOM 734 O HIS A 53 -4.138 -3.908 -3.678 1.00 0.00 O ATOM 735 CB HIS A 53 -4.016 -0.933 -4.757 1.00 0.00 C ATOM 736 CG HIS A 53 -3.228 0.184 -5.369 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.668 0.061 -6.615 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.955 1.418 -4.882 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.073 1.213 -6.862 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.219 2.069 -5.839 1.00 0.00 N ATOM 0 H HIS A 53 -1.755 -1.992 -4.994 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.146 -0.945 -2.796 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.256 -1.659 -5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.962 -0.535 -4.389 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.704 -0.755 -7.226 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.259 1.813 -3.924 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.537 1.438 -7.772 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.853 3.020 -5.784 1.00 0.00 H new ATOM 748 N GLN A 54 -4.981 -2.559 -2.081 1.00 0.00 N ATOM 749 CA GLN A 54 -5.876 -3.586 -1.535 1.00 0.00 C ATOM 750 C GLN A 54 -6.927 -4.008 -2.567 1.00 0.00 C ATOM 751 O GLN A 54 -7.517 -5.085 -2.458 1.00 0.00 O ATOM 752 CB GLN A 54 -6.563 -3.083 -0.259 1.00 0.00 C ATOM 753 CG GLN A 54 -7.510 -1.912 -0.483 1.00 0.00 C ATOM 754 CD GLN A 54 -8.971 -2.312 -0.375 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.627 -2.580 -1.382 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.489 -2.356 0.849 1.00 0.00 N ATOM 0 H GLN A 54 -5.030 -1.659 -1.604 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.269 -4.457 -1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.120 -3.906 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.799 -2.786 0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.296 -1.132 0.248 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.326 -1.485 -1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.910 -2.126 1.656 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.466 -2.620 0.980 1.00 0.00 H new ATOM 765 N GLU A 55 -7.135 -3.165 -3.579 1.00 0.00 N ATOM 766 CA GLU A 55 -8.085 -3.451 -4.647 1.00 0.00 C ATOM 767 C GLU A 55 -7.382 -4.207 -5.767 1.00 0.00 C ATOM 768 O GLU A 55 -7.999 -4.966 -6.515 1.00 0.00 O ATOM 769 CB GLU A 55 -8.685 -2.148 -5.179 1.00 0.00 C ATOM 770 CG GLU A 55 -9.977 -2.342 -5.955 1.00 0.00 C ATOM 771 CD GLU A 55 -10.155 -1.313 -7.054 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.474 -1.431 -8.095 1.00 0.00 O ATOM 773 OE2 GLU A 55 -10.972 -0.386 -6.872 1.00 0.00 O ATOM 0 H GLU A 55 -6.652 -2.272 -3.679 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.893 -4.069 -4.255 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.872 -1.476 -4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.955 -1.659 -5.823 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.988 -3.341 -6.392 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.821 -2.285 -5.268 1.00 0.00 H new ATOM 780 N CYS A 56 -6.073 -3.980 -5.861 1.00 0.00 N ATOM 781 CA CYS A 56 -5.234 -4.606 -6.860 1.00 0.00 C ATOM 782 C CYS A 56 -4.921 -6.046 -6.470 1.00 0.00 C ATOM 783 O CYS A 56 -4.890 -6.937 -7.318 1.00 0.00 O ATOM 784 CB CYS A 56 -3.940 -3.803 -6.993 1.00 0.00 C ATOM 785 SG CYS A 56 -3.752 -2.940 -8.583 1.00 0.00 S ATOM 0 H CYS A 56 -5.569 -3.350 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.759 -4.621 -7.815 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.897 -3.069 -6.188 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.093 -4.476 -6.856 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.567 -2.409 -8.651 1.00 0.00 H new ATOM 790 N TYR A 57 -4.689 -6.263 -5.176 1.00 0.00 N ATOM 791 CA TYR A 57 -4.381 -7.592 -4.668 1.00 0.00 C ATOM 792 C TYR A 57 -5.657 -8.406 -4.436 1.00 0.00 C ATOM 793 O TYR A 57 -5.660 -9.627 -4.604 1.00 0.00 O ATOM 794 CB TYR A 57 -3.575 -7.497 -3.369 1.00 0.00 C ATOM 795 CG TYR A 57 -2.953 -8.811 -2.946 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.809 -9.296 -3.571 1.00 0.00 C ATOM 797 CD2 TYR A 57 -3.510 -9.566 -1.922 1.00 0.00 C ATOM 798 CE1 TYR A 57 -1.242 -10.495 -3.188 1.00 0.00 C ATOM 799 CE2 TYR A 57 -2.946 -10.766 -1.532 1.00 0.00 C ATOM 800 CZ TYR A 57 -1.813 -11.226 -2.168 1.00 0.00 C ATOM 801 OH TYR A 57 -1.248 -12.420 -1.782 1.00 0.00 O ATOM 0 H TYR A 57 -4.709 -5.533 -4.463 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.781 -8.105 -5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.787 -6.755 -3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -4.227 -7.139 -2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -1.357 -8.725 -4.369 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.399 -9.210 -1.422 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.355 -10.859 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.391 -11.340 -0.733 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.772 -12.808 -1.050 1.00 0.00 H new ATOM 811 N GLY A 58 -6.733 -7.723 -4.042 1.00 0.00 N ATOM 812 CA GLY A 58 -7.998 -8.395 -3.784 1.00 0.00 C ATOM 813 C GLY A 58 -8.246 -8.613 -2.301 1.00 0.00 C ATOM 814 O GLY A 58 -8.851 -9.612 -1.908 1.00 0.00 O ATOM 0 H GLY A 58 -6.750 -6.714 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.812 -7.804 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.006 -9.357 -4.296 1.00 0.00 H new ATOM 818 N VAL A 59 -7.776 -7.677 -1.476 1.00 0.00 N ATOM 819 CA VAL A 59 -7.945 -7.765 -0.029 1.00 0.00 C ATOM 820 C VAL A 59 -9.385 -7.432 0.369 1.00 0.00 C ATOM 821 O VAL A 59 -9.954 -6.451 -0.110 1.00 0.00 O ATOM 822 CB VAL A 59 -6.972 -6.819 0.709 1.00 0.00 C ATOM 823 CG1 VAL A 59 -7.043 -7.034 2.211 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.549 -7.014 0.205 1.00 0.00 C ATOM 0 H VAL A 59 -7.273 -6.846 -1.789 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.720 -8.791 0.263 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.273 -5.792 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -6.349 -6.357 2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -8.057 -6.836 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.774 -8.064 2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.879 -6.339 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.239 -8.044 0.379 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.508 -6.799 -0.863 1.00 0.00 H new ATOM 834 N PRO A 60 -9.996 -8.251 1.250 1.00 0.00 N ATOM 835 CA PRO A 60 -11.379 -8.040 1.703 1.00 0.00 C ATOM 836 C PRO A 60 -11.542 -6.774 2.545 1.00 0.00 C ATOM 837 O PRO A 60 -12.531 -6.052 2.404 1.00 0.00 O ATOM 838 CB PRO A 60 -11.677 -9.288 2.542 1.00 0.00 C ATOM 839 CG PRO A 60 -10.343 -9.780 2.985 1.00 0.00 C ATOM 840 CD PRO A 60 -9.392 -9.451 1.869 1.00 0.00 C ATOM 0 HA PRO A 60 -12.059 -7.902 0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.313 -9.048 3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.201 -10.042 1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.037 -9.298 3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -10.366 -10.853 3.175 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -8.388 -9.249 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.308 -10.272 1.157 1.00 0.00 H new ATOM 848 N TYR A 61 -10.573 -6.508 3.419 1.00 0.00 N ATOM 849 CA TYR A 61 -10.615 -5.328 4.279 1.00 0.00 C ATOM 850 C TYR A 61 -9.210 -4.925 4.722 1.00 0.00 C ATOM 851 O TYR A 61 -8.223 -5.538 4.317 1.00 0.00 O ATOM 852 CB TYR A 61 -11.502 -5.575 5.510 1.00 0.00 C ATOM 853 CG TYR A 61 -11.408 -6.973 6.096 1.00 0.00 C ATOM 854 CD1 TYR A 61 -10.225 -7.704 6.050 1.00 0.00 C ATOM 855 CD2 TYR A 61 -12.513 -7.556 6.696 1.00 0.00 C ATOM 856 CE1 TYR A 61 -10.150 -8.977 6.585 1.00 0.00 C ATOM 857 CE2 TYR A 61 -12.447 -8.828 7.235 1.00 0.00 C ATOM 858 CZ TYR A 61 -11.264 -9.534 7.175 1.00 0.00 C ATOM 859 OH TYR A 61 -11.194 -10.801 7.708 1.00 0.00 O ATOM 0 H TYR A 61 -9.749 -7.094 3.550 1.00 0.00 H new ATOM 0 HA TYR A 61 -11.045 -4.512 3.698 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.235 -4.854 6.283 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -12.539 -5.380 5.237 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.350 -7.270 5.589 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -13.442 -7.007 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -9.224 -9.531 6.541 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -13.318 -9.266 7.700 1.00 0.00 H new ATOM 0 HH TYR A 61 -12.064 -11.045 8.087 1.00 0.00 H new ATOM 869 N ILE A 62 -9.130 -3.892 5.558 1.00 0.00 N ATOM 870 CA ILE A 62 -7.844 -3.415 6.056 1.00 0.00 C ATOM 871 C ILE A 62 -7.771 -3.536 7.578 1.00 0.00 C ATOM 872 O ILE A 62 -8.335 -2.714 8.303 1.00 0.00 O ATOM 873 CB ILE A 62 -7.581 -1.950 5.644 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.662 -1.802 4.122 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.222 -1.490 6.150 1.00 0.00 C ATOM 876 CD1 ILE A 62 -7.878 -0.375 3.663 1.00 0.00 C ATOM 0 H ILE A 62 -9.937 -3.372 5.903 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.075 -4.044 5.607 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.348 -1.321 6.096 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.742 -2.182 3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.476 -2.423 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.053 -0.456 5.851 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.195 -1.562 7.237 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.442 -2.122 5.725 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -7.925 -0.346 2.574 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.813 0.003 4.077 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.051 0.247 4.007 1.00 0.00 H new ATOM 888 N PRO A 63 -7.067 -4.568 8.080 1.00 0.00 N ATOM 889 CA PRO A 63 -6.914 -4.799 9.523 1.00 0.00 C ATOM 890 C PRO A 63 -6.078 -3.714 10.197 1.00 0.00 C ATOM 891 O PRO A 63 -5.370 -2.958 9.527 1.00 0.00 O ATOM 892 CB PRO A 63 -6.201 -6.152 9.597 1.00 0.00 C ATOM 893 CG PRO A 63 -5.497 -6.287 8.291 1.00 0.00 C ATOM 894 CD PRO A 63 -6.366 -5.592 7.282 1.00 0.00 C ATOM 0 HA PRO A 63 -7.872 -4.782 10.042 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.498 -6.183 10.430 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -6.911 -6.965 9.749 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.507 -5.833 8.332 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.357 -7.336 8.029 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.775 -5.144 6.484 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -7.066 -6.283 6.811 1.00 0.00 H new ATOM 902 N GLU A 64 -6.162 -3.644 11.524 1.00 0.00 N ATOM 903 CA GLU A 64 -5.413 -2.649 12.289 1.00 0.00 C ATOM 904 C GLU A 64 -4.200 -3.276 12.984 1.00 0.00 C ATOM 905 O GLU A 64 -3.880 -2.933 14.125 1.00 0.00 O ATOM 906 CB GLU A 64 -6.327 -1.982 13.323 1.00 0.00 C ATOM 907 CG GLU A 64 -7.582 -1.367 12.723 1.00 0.00 C ATOM 908 CD GLU A 64 -8.497 -0.767 13.773 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.236 0.374 14.207 1.00 0.00 O ATOM 910 OE2 GLU A 64 -9.478 -1.439 14.161 1.00 0.00 O ATOM 0 H GLU A 64 -6.740 -4.264 12.091 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.048 -1.895 11.592 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.617 -2.721 14.070 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.766 -1.206 13.844 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.298 -0.594 12.009 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.126 -2.130 12.166 1.00 0.00 H new ATOM 917 N GLY A 65 -3.527 -4.194 12.287 1.00 0.00 N ATOM 918 CA GLY A 65 -2.357 -4.848 12.847 1.00 0.00 C ATOM 919 C GLY A 65 -1.184 -4.862 11.883 1.00 0.00 C ATOM 920 O GLY A 65 -0.941 -3.880 11.179 1.00 0.00 O ATOM 0 H GLY A 65 -3.774 -4.495 11.344 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.063 -4.338 13.765 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.612 -5.872 13.119 1.00 0.00 H new ATOM 924 N GLN A 66 -0.457 -5.978 11.852 1.00 0.00 N ATOM 925 CA GLN A 66 0.700 -6.122 10.968 1.00 0.00 C ATOM 926 C GLN A 66 0.302 -6.788 9.651 1.00 0.00 C ATOM 927 O GLN A 66 -0.455 -7.760 9.642 1.00 0.00 O ATOM 928 CB GLN A 66 1.798 -6.946 11.654 1.00 0.00 C ATOM 929 CG GLN A 66 2.070 -6.544 13.100 1.00 0.00 C ATOM 930 CD GLN A 66 3.536 -6.249 13.371 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.865 -5.323 14.109 1.00 0.00 O ATOM 932 NE2 GLN A 66 4.426 -7.034 12.770 1.00 0.00 N ATOM 0 H GLN A 66 -0.649 -6.797 12.429 1.00 0.00 H new ATOM 0 HA GLN A 66 1.083 -5.125 10.752 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.516 -7.999 11.628 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.721 -6.849 11.082 1.00 0.00 H new ATOM 0 HG2 GLN A 66 1.477 -5.662 13.343 1.00 0.00 H new ATOM 0 HG3 GLN A 66 1.738 -7.344 13.762 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.111 -7.792 12.165 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.424 -6.878 12.914 1.00 0.00 H new ATOM 941 N TRP A 67 0.820 -6.262 8.539 1.00 0.00 N ATOM 942 CA TRP A 67 0.516 -6.812 7.216 1.00 0.00 C ATOM 943 C TRP A 67 1.706 -7.592 6.654 1.00 0.00 C ATOM 944 O TRP A 67 2.845 -7.130 6.704 1.00 0.00 O ATOM 945 CB TRP A 67 0.119 -5.695 6.246 1.00 0.00 C ATOM 946 CG TRP A 67 -0.618 -6.197 5.040 1.00 0.00 C ATOM 947 CD1 TRP A 67 -1.782 -6.914 5.034 1.00 0.00 C ATOM 948 CD2 TRP A 67 -0.243 -6.028 3.666 1.00 0.00 C ATOM 949 NE1 TRP A 67 -2.151 -7.200 3.742 1.00 0.00 N ATOM 950 CE2 TRP A 67 -1.225 -6.667 2.885 1.00 0.00 C ATOM 951 CE3 TRP A 67 0.826 -5.398 3.021 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -1.168 -6.695 1.494 1.00 0.00 C ATOM 953 CZ3 TRP A 67 0.880 -5.426 1.640 1.00 0.00 C ATOM 954 CH2 TRP A 67 -0.111 -6.070 0.890 1.00 0.00 C ATOM 0 H TRP A 67 1.449 -5.459 8.528 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.323 -7.499 7.328 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.505 -4.971 6.770 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.016 -5.167 5.922 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -2.331 -7.212 5.915 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.981 -7.725 3.465 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.595 -4.899 3.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.931 -7.192 0.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.701 -4.943 1.131 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.040 -6.074 -0.188 1.00 0.00 H new ATOM 965 N LEU A 68 1.427 -8.780 6.119 1.00 0.00 N ATOM 966 CA LEU A 68 2.462 -9.640 5.539 1.00 0.00 C ATOM 967 C LEU A 68 2.191 -9.875 4.053 1.00 0.00 C ATOM 968 O LEU A 68 1.035 -9.971 3.634 1.00 0.00 O ATOM 969 CB LEU A 68 2.503 -10.991 6.266 1.00 0.00 C ATOM 970 CG LEU A 68 3.202 -10.995 7.633 1.00 0.00 C ATOM 971 CD1 LEU A 68 4.708 -10.859 7.463 1.00 0.00 C ATOM 972 CD2 LEU A 68 2.660 -9.887 8.526 1.00 0.00 C ATOM 0 H LEU A 68 0.487 -9.172 6.074 1.00 0.00 H new ATOM 0 HA LEU A 68 3.423 -9.139 5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 68 1.479 -11.340 6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.003 -11.714 5.621 1.00 0.00 H new ATOM 0 HG LEU A 68 2.994 -11.949 8.117 1.00 0.00 H new ATOM 0 HD11 LEU A 68 5.187 -10.864 8.442 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.084 -11.693 6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 68 4.934 -9.922 6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 68 3.172 -9.912 9.488 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.829 -8.921 8.050 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.591 -10.034 8.680 1.00 0.00 H new ATOM 984 N CYS A 69 3.258 -9.974 3.259 1.00 0.00 N ATOM 985 CA CYS A 69 3.124 -10.207 1.824 1.00 0.00 C ATOM 986 C CYS A 69 2.927 -11.699 1.529 1.00 0.00 C ATOM 987 O CYS A 69 3.058 -12.539 2.421 1.00 0.00 O ATOM 988 CB CYS A 69 4.344 -9.658 1.066 1.00 0.00 C ATOM 989 SG CYS A 69 5.949 -10.355 1.585 1.00 0.00 S ATOM 0 H CYS A 69 4.221 -9.896 3.586 1.00 0.00 H new ATOM 0 HA CYS A 69 2.239 -9.674 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.208 -9.850 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.376 -8.576 1.194 1.00 0.00 H new ATOM 0 HG CYS A 69 6.676 -9.419 2.120 1.00 0.00 H new ATOM 994 N ARG A 70 2.599 -12.020 0.275 1.00 0.00 N ATOM 995 CA ARG A 70 2.368 -13.412 -0.135 1.00 0.00 C ATOM 996 C ARG A 70 3.614 -14.283 0.059 1.00 0.00 C ATOM 997 O ARG A 70 3.504 -15.498 0.235 1.00 0.00 O ATOM 998 CB ARG A 70 1.919 -13.474 -1.597 1.00 0.00 C ATOM 999 CG ARG A 70 2.958 -12.966 -2.585 1.00 0.00 C ATOM 1000 CD ARG A 70 2.382 -11.902 -3.505 1.00 0.00 C ATOM 1001 NE ARG A 70 3.421 -11.227 -4.281 1.00 0.00 N ATOM 1002 CZ ARG A 70 3.236 -10.086 -4.950 1.00 0.00 C ATOM 1003 NH1 ARG A 70 2.049 -9.484 -4.948 1.00 0.00 N ATOM 1004 NH2 ARG A 70 4.245 -9.546 -5.623 1.00 0.00 N ATOM 0 H ARG A 70 2.487 -11.338 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 70 1.579 -13.806 0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.669 -14.505 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 70 1.007 -12.888 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.808 -12.555 -2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 70 3.332 -13.799 -3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.663 -12.361 -4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.837 -11.167 -2.913 1.00 0.00 H new ATOM 0 HE ARG A 70 4.346 -11.655 -4.314 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.270 -9.894 -4.432 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.918 -8.613 -5.462 1.00 0.00 H new ATOM 0 HH21 ARG A 70 5.157 -10.002 -5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.108 -8.675 -6.135 1.00 0.00 H new ATOM 1018 N HIS A 71 4.789 -13.657 0.051 1.00 0.00 N ATOM 1019 CA HIS A 71 6.048 -14.372 0.250 1.00 0.00 C ATOM 1020 C HIS A 71 6.314 -14.498 1.740 1.00 0.00 C ATOM 1021 O HIS A 71 6.922 -15.463 2.208 1.00 0.00 O ATOM 1022 CB HIS A 71 7.203 -13.627 -0.426 1.00 0.00 C ATOM 1023 CG HIS A 71 8.051 -14.492 -1.305 1.00 0.00 C ATOM 1024 ND1 HIS A 71 8.549 -15.716 -0.906 1.00 0.00 N ATOM 1025 CD2 HIS A 71 8.493 -14.303 -2.572 1.00 0.00 C ATOM 1026 CE1 HIS A 71 9.265 -16.237 -1.886 1.00 0.00 C ATOM 1027 NE2 HIS A 71 9.244 -15.402 -2.908 1.00 0.00 N ATOM 0 H HIS A 71 4.896 -12.653 -0.092 1.00 0.00 H new ATOM 0 HA HIS A 71 5.973 -15.363 -0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 71 6.796 -12.809 -1.021 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.833 -13.179 0.343 1.00 0.00 H new ATOM 0 HD2 HIS A 71 8.292 -13.448 -3.200 1.00 0.00 H new ATOM 0 HE1 HIS A 71 9.780 -17.186 -1.856 1.00 0.00 H new ATOM 0 HE2 HIS A 71 9.710 -15.549 -3.803 1.00 0.00 H new ATOM 1036 N CYS A 72 5.830 -13.501 2.470 1.00 0.00 N ATOM 1037 CA CYS A 72 5.965 -13.436 3.908 1.00 0.00 C ATOM 1038 C CYS A 72 5.137 -14.534 4.566 1.00 0.00 C ATOM 1039 O CYS A 72 5.668 -15.385 5.279 1.00 0.00 O ATOM 1040 CB CYS A 72 5.483 -12.068 4.372 1.00 0.00 C ATOM 1041 SG CYS A 72 6.773 -11.017 5.105 1.00 0.00 S ATOM 0 H CYS A 72 5.328 -12.709 2.069 1.00 0.00 H new ATOM 0 HA CYS A 72 7.008 -13.582 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.046 -11.544 3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.687 -12.207 5.104 1.00 0.00 H new ATOM 0 HG CYS A 72 7.327 -10.297 4.175 1.00 0.00 H new