USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 46 SER OG : rot 180:sc=-0.000453 USER MOD Set 1.2: A 47 ASN : amide:sc= 0.0341 K(o=0.034,f=-1.9!) USER MOD Set 2.1: A 32 CYS SG : rot 169:sc= -0.545 USER MOD Set 2.2: A 35 CYS SG : rot -59:sc= -0.661 USER MOD Set 2.3: A 51 HIS : no HE2:sc= -0.281 K(o=-1.8,f=-3.1) USER MOD Set 2.4: A 55 ASN :FLIP amide:sc= -0.145 F(o=-2.5,f=-1.8) USER MOD Set 2.5: A 56 HIS :FLIP no HD1:sc= -0.209 F(o=-3.1,f=-1.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -166:sc= -0.131 (180deg=-0.654) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0918 USER MOD Single : A 44 ASN : amide:sc=-0.00334 K(o=-0.0033,f=-1.3) USER MOD Single : A 45 THR OG1 : rot 16:sc= 0.525 USER MOD Single : A 49 SER OG : rot -42:sc= -0.029 USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00571 USER MOD Single : A 54 LYS NZ :NH3+ -130:sc= 0.284 (180deg=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -4.172 -2.224 2.255 1.00 0.00 N ATOM 78 CA LYS A 9 -4.131 -1.176 1.243 1.00 0.00 C ATOM 79 C LYS A 9 -3.536 0.108 1.814 1.00 0.00 C ATOM 80 O LYS A 9 -3.967 1.209 1.472 1.00 0.00 O ATOM 81 CB LYS A 9 -5.537 -0.903 0.704 1.00 0.00 C ATOM 82 CG LYS A 9 -5.553 -0.432 -0.740 1.00 0.00 C ATOM 83 CD LYS A 9 -6.836 -0.841 -1.445 1.00 0.00 C ATOM 84 CE LYS A 9 -6.741 -0.619 -2.947 1.00 0.00 C ATOM 85 NZ LYS A 9 -6.131 -1.785 -3.643 1.00 0.00 N ATOM 0 HA LYS A 9 -3.496 -1.519 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.132 -1.812 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.017 -0.150 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.449 0.653 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.697 -0.849 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.044 -1.892 -1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.672 -0.268 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.737 -0.436 -3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.147 0.273 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.084 -1.594 -4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.171 -1.945 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.711 -2.632 -3.475 1.00 0.00 H new ATOM 99 N VAL A 10 -2.543 -0.041 2.684 1.00 0.00 N ATOM 100 CA VAL A 10 -1.887 1.106 3.300 1.00 0.00 C ATOM 101 C VAL A 10 -0.393 1.113 2.998 1.00 0.00 C ATOM 102 O VAL A 10 0.232 2.172 2.931 1.00 0.00 O ATOM 103 CB VAL A 10 -2.091 1.116 4.827 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.527 -0.153 5.449 1.00 0.00 C ATOM 105 CG2 VAL A 10 -1.450 2.351 5.442 1.00 0.00 C ATOM 0 H VAL A 10 -2.175 -0.945 2.979 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.345 1.999 2.874 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.161 1.149 5.033 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.680 -0.128 6.528 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.036 -1.021 5.030 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.460 -0.220 5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.604 2.342 6.521 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.381 2.351 5.228 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.905 3.246 5.018 1.00 0.00 H new ATOM 115 N TRP A 11 0.173 -0.074 2.815 1.00 0.00 N ATOM 116 CA TRP A 11 1.595 -0.204 2.518 1.00 0.00 C ATOM 117 C TRP A 11 1.981 0.648 1.315 1.00 0.00 C ATOM 118 O TRP A 11 3.016 1.315 1.319 1.00 0.00 O ATOM 119 CB TRP A 11 1.950 -1.669 2.256 1.00 0.00 C ATOM 120 CG TRP A 11 1.838 -2.535 3.475 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.918 -3.520 3.698 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.673 -2.491 4.637 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.132 -4.091 4.929 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.202 -3.479 5.525 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.773 -1.716 5.013 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.794 -3.708 6.764 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.359 -1.945 6.244 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.870 -2.935 7.107 1.00 0.00 C ATOM 0 H TRP A 11 -0.330 -0.960 2.867 1.00 0.00 H new ATOM 0 HA TRP A 11 2.155 0.150 3.384 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.294 -2.061 1.479 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.968 -1.725 1.871 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.138 -3.807 3.009 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.582 -4.849 5.334 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.158 -0.952 4.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.417 -4.469 7.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.209 -1.350 6.546 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.352 -3.091 8.061 1.00 0.00 H new ATOM 139 N LYS A 12 1.142 0.624 0.285 1.00 0.00 N ATOM 140 CA LYS A 12 1.394 1.396 -0.926 1.00 0.00 C ATOM 141 C LYS A 12 2.077 2.719 -0.596 1.00 0.00 C ATOM 142 O LYS A 12 2.988 3.152 -1.301 1.00 0.00 O ATOM 143 CB LYS A 12 0.083 1.658 -1.671 1.00 0.00 C ATOM 144 CG LYS A 12 -0.524 0.411 -2.291 1.00 0.00 C ATOM 145 CD LYS A 12 0.212 0.002 -3.556 1.00 0.00 C ATOM 146 CE LYS A 12 -0.513 -1.119 -4.285 1.00 0.00 C ATOM 147 NZ LYS A 12 0.373 -1.808 -5.263 1.00 0.00 N ATOM 0 H LYS A 12 0.281 0.078 0.265 1.00 0.00 H new ATOM 0 HA LYS A 12 2.058 0.815 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.636 2.097 -0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.261 2.394 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.493 -0.406 -1.571 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.574 0.593 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.309 0.864 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.222 -0.321 -3.302 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.885 -1.843 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.381 -0.713 -4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.158 -2.565 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.708 -1.123 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.188 -2.218 -4.764 1.00 0.00 H new ATOM 161 N TYR A 13 1.630 3.357 0.481 1.00 0.00 N ATOM 162 CA TYR A 13 2.197 4.631 0.904 1.00 0.00 C ATOM 163 C TYR A 13 3.412 4.416 1.802 1.00 0.00 C ATOM 164 O TYR A 13 4.529 4.805 1.458 1.00 0.00 O ATOM 165 CB TYR A 13 1.146 5.462 1.642 1.00 0.00 C ATOM 166 CG TYR A 13 -0.221 5.419 0.997 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.477 6.110 -0.181 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.257 4.688 1.566 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.724 6.074 -0.774 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.507 4.646 0.979 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.736 5.340 -0.190 1.00 0.00 C ATOM 172 OH TYR A 13 -3.980 5.301 -0.777 1.00 0.00 O ATOM 0 H TYR A 13 0.877 3.012 1.076 1.00 0.00 H new ATOM 0 HA TYR A 13 2.517 5.170 0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.066 5.103 2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.483 6.497 1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.313 6.685 -0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.082 4.144 2.482 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.906 6.617 -1.690 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.301 4.072 1.434 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.578 4.740 -0.240 1.00 0.00 H new ATOM 182 N PHE A 14 3.186 3.793 2.953 1.00 0.00 N ATOM 183 CA PHE A 14 4.261 3.525 3.902 1.00 0.00 C ATOM 184 C PHE A 14 5.045 2.280 3.497 1.00 0.00 C ATOM 185 O PHE A 14 4.504 1.176 3.464 1.00 0.00 O ATOM 186 CB PHE A 14 3.693 3.349 5.312 1.00 0.00 C ATOM 187 CG PHE A 14 2.740 4.437 5.715 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.421 4.412 5.293 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.164 5.486 6.515 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.541 5.411 5.662 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.288 6.488 6.888 1.00 0.00 C ATOM 192 CZ PHE A 14 0.975 6.452 6.460 1.00 0.00 C ATOM 0 H PHE A 14 2.268 3.464 3.252 1.00 0.00 H new ATOM 0 HA PHE A 14 4.940 4.378 3.896 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.181 2.388 5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.517 3.316 6.025 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.076 3.602 4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.190 5.521 6.851 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.485 5.378 5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.630 7.299 7.514 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.290 7.235 6.748 1.00 0.00 H new ATOM 202 N GLY A 15 6.325 2.468 3.189 1.00 0.00 N ATOM 203 CA GLY A 15 7.163 1.352 2.791 1.00 0.00 C ATOM 204 C GLY A 15 8.120 0.926 3.886 1.00 0.00 C ATOM 205 O GLY A 15 8.699 1.765 4.577 1.00 0.00 O ATOM 0 H GLY A 15 6.796 3.373 3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.531 0.507 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.732 1.627 1.903 1.00 0.00 H new ATOM 435 N ILE A 30 7.994 1.879 10.549 1.00 0.00 N ATOM 436 CA ILE A 30 7.257 2.424 9.416 1.00 0.00 C ATOM 437 C ILE A 30 7.570 3.902 9.216 1.00 0.00 C ATOM 438 O ILE A 30 7.780 4.639 10.180 1.00 0.00 O ATOM 439 CB ILE A 30 5.737 2.253 9.598 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.404 0.803 9.955 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.001 2.675 8.336 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.692 -0.176 8.839 1.00 0.00 C ATOM 0 HA ILE A 30 7.575 1.865 8.535 1.00 0.00 H new ATOM 0 HB ILE A 30 5.410 2.894 10.417 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.976 0.514 10.837 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.349 0.736 10.223 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.928 2.548 8.481 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.217 3.722 8.122 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.330 2.058 7.500 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.432 -1.184 9.163 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.100 0.087 7.962 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.752 -0.138 8.586 1.00 0.00 H new ATOM 454 N TYR A 31 7.599 4.330 7.959 1.00 0.00 N ATOM 455 CA TYR A 31 7.888 5.722 7.631 1.00 0.00 C ATOM 456 C TYR A 31 7.169 6.141 6.353 1.00 0.00 C ATOM 457 O TYR A 31 7.038 5.355 5.414 1.00 0.00 O ATOM 458 CB TYR A 31 9.395 5.929 7.474 1.00 0.00 C ATOM 459 CG TYR A 31 9.897 5.680 6.070 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.928 6.705 5.131 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.339 4.422 5.681 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.385 6.483 3.846 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.799 4.191 4.399 1.00 0.00 C ATOM 464 CZ TYR A 31 10.820 5.224 3.485 1.00 0.00 C ATOM 465 OH TYR A 31 11.276 4.998 2.207 1.00 0.00 O ATOM 0 H TYR A 31 7.426 3.733 7.150 1.00 0.00 H new ATOM 0 HA TYR A 31 7.527 6.344 8.450 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.645 6.949 7.765 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.918 5.264 8.161 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.589 7.692 5.411 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.323 3.610 6.393 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.402 7.290 3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.140 3.207 4.114 1.00 0.00 H new ATOM 0 HH TYR A 31 11.546 4.060 2.117 1.00 0.00 H new ATOM 475 N CYS A 32 6.706 7.386 6.323 1.00 0.00 N ATOM 476 CA CYS A 32 6.001 7.912 5.161 1.00 0.00 C ATOM 477 C CYS A 32 6.970 8.589 4.197 1.00 0.00 C ATOM 478 O CYS A 32 7.444 9.697 4.452 1.00 0.00 O ATOM 479 CB CYS A 32 4.923 8.906 5.599 1.00 0.00 C ATOM 480 SG CYS A 32 3.809 9.435 4.258 1.00 0.00 S ATOM 0 H CYS A 32 6.807 8.050 7.091 1.00 0.00 H new ATOM 0 HA CYS A 32 5.528 7.076 4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.329 8.454 6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.406 9.786 6.024 1.00 0.00 H new ATOM 0 HG CYS A 32 2.805 10.089 4.761 1.00 0.00 H new ATOM 485 N ARG A 33 7.261 7.916 3.088 1.00 0.00 N ATOM 486 CA ARG A 33 8.175 8.451 2.086 1.00 0.00 C ATOM 487 C ARG A 33 7.602 9.713 1.447 1.00 0.00 C ATOM 488 O ARG A 33 8.343 10.625 1.079 1.00 0.00 O ATOM 489 CB ARG A 33 8.455 7.402 1.008 1.00 0.00 C ATOM 490 CG ARG A 33 7.255 7.101 0.125 1.00 0.00 C ATOM 491 CD ARG A 33 7.576 6.028 -0.903 1.00 0.00 C ATOM 492 NE ARG A 33 8.399 6.543 -1.994 1.00 0.00 N ATOM 493 CZ ARG A 33 7.899 7.106 -3.088 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.587 7.225 -3.237 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.713 7.550 -4.038 1.00 0.00 N ATOM 0 H ARG A 33 6.877 6.999 2.861 1.00 0.00 H new ATOM 0 HA ARG A 33 9.110 8.709 2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.278 7.747 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.783 6.480 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.419 6.775 0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.939 8.011 -0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.095 5.203 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.648 5.625 -1.308 1.00 0.00 H new ATOM 0 HE ARG A 33 9.413 6.466 -1.911 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.958 6.884 -2.510 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.206 7.658 -4.079 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.723 7.459 -3.928 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.329 7.982 -4.878 1.00 0.00 H new ATOM 509 N ILE A 34 6.280 9.756 1.318 1.00 0.00 N ATOM 510 CA ILE A 34 5.609 10.906 0.724 1.00 0.00 C ATOM 511 C ILE A 34 6.091 12.209 1.352 1.00 0.00 C ATOM 512 O ILE A 34 6.510 13.131 0.652 1.00 0.00 O ATOM 513 CB ILE A 34 4.080 10.808 0.881 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.560 9.525 0.227 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.406 12.029 0.274 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.133 9.192 0.602 1.00 0.00 C ATOM 0 H ILE A 34 5.653 9.009 1.616 1.00 0.00 H new ATOM 0 HA ILE A 34 5.858 10.903 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 34 3.840 10.775 1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.629 9.625 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.205 8.694 0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.326 11.945 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.758 12.928 0.780 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.651 12.090 -0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.831 8.271 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.062 9.059 1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.476 10.005 0.292 1.00 0.00 H new ATOM 528 N CYS A 35 6.030 12.278 2.678 1.00 0.00 N ATOM 529 CA CYS A 35 6.461 13.468 3.402 1.00 0.00 C ATOM 530 C CYS A 35 7.728 13.186 4.205 1.00 0.00 C ATOM 531 O CYS A 35 8.019 13.871 5.185 1.00 0.00 O ATOM 532 CB CYS A 35 5.350 13.952 4.336 1.00 0.00 C ATOM 533 SG CYS A 35 4.939 12.783 5.671 1.00 0.00 S ATOM 0 H CYS A 35 5.686 11.524 3.273 1.00 0.00 H new ATOM 0 HA CYS A 35 6.679 14.248 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.650 14.902 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.453 14.144 3.747 1.00 0.00 H new ATOM 0 HG CYS A 35 4.556 11.653 5.155 1.00 0.00 H new ATOM 538 N MET A 36 8.478 12.175 3.780 1.00 0.00 N ATOM 539 CA MET A 36 9.715 11.804 4.458 1.00 0.00 C ATOM 540 C MET A 36 9.559 11.914 5.972 1.00 0.00 C ATOM 541 O MET A 36 10.379 12.536 6.646 1.00 0.00 O ATOM 542 CB MET A 36 10.867 12.693 3.986 1.00 0.00 C ATOM 543 CG MET A 36 11.484 12.242 2.673 1.00 0.00 C ATOM 544 SD MET A 36 12.062 10.535 2.727 1.00 0.00 S ATOM 545 CE MET A 36 13.178 10.599 4.127 1.00 0.00 C ATOM 0 H MET A 36 8.251 11.598 2.970 1.00 0.00 H new ATOM 0 HA MET A 36 9.940 10.767 4.208 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.505 13.715 3.876 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.640 12.710 4.754 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.749 12.347 1.875 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.319 12.897 2.425 1.00 0.00 H new ATOM 0 HE1 MET A 36 13.798 9.703 4.139 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.815 11.480 4.045 1.00 0.00 H new ATOM 0 HE3 MET A 36 12.601 10.654 5.050 1.00 0.00 H new ATOM 555 N ALA A 37 8.501 11.306 6.499 1.00 0.00 N ATOM 556 CA ALA A 37 8.240 11.335 7.933 1.00 0.00 C ATOM 557 C ALA A 37 8.292 9.932 8.529 1.00 0.00 C ATOM 558 O ALA A 37 8.495 8.952 7.813 1.00 0.00 O ATOM 559 CB ALA A 37 6.889 11.978 8.210 1.00 0.00 C ATOM 0 H ALA A 37 7.811 10.788 5.955 1.00 0.00 H new ATOM 0 HA ALA A 37 9.019 11.932 8.407 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.707 11.993 9.285 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.886 12.999 7.827 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.105 11.404 7.717 1.00 0.00 H new ATOM 565 N GLN A 38 8.108 9.845 9.842 1.00 0.00 N ATOM 566 CA GLN A 38 8.136 8.561 10.533 1.00 0.00 C ATOM 567 C GLN A 38 6.833 8.320 11.287 1.00 0.00 C ATOM 568 O GLN A 38 6.217 9.257 11.796 1.00 0.00 O ATOM 569 CB GLN A 38 9.318 8.506 11.503 1.00 0.00 C ATOM 570 CG GLN A 38 9.290 7.300 12.428 1.00 0.00 C ATOM 571 CD GLN A 38 10.538 7.191 13.282 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.510 6.538 12.900 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.518 7.830 14.445 1.00 0.00 N ATOM 0 H GLN A 38 7.938 10.647 10.448 1.00 0.00 H new ATOM 0 HA GLN A 38 8.252 7.777 9.785 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.246 8.494 10.931 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.326 9.415 12.105 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.416 7.364 13.076 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.181 6.393 11.833 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.691 8.359 14.722 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.329 7.792 15.062 1.00 0.00 H new ATOM 582 N ILE A 39 6.418 7.060 11.354 1.00 0.00 N ATOM 583 CA ILE A 39 5.188 6.696 12.046 1.00 0.00 C ATOM 584 C ILE A 39 5.436 5.586 13.061 1.00 0.00 C ATOM 585 O ILE A 39 6.060 4.573 12.748 1.00 0.00 O ATOM 586 CB ILE A 39 4.100 6.238 11.057 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.682 7.398 10.151 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.898 5.688 11.810 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.612 7.614 8.978 1.00 0.00 C ATOM 0 H ILE A 39 6.916 6.273 10.937 1.00 0.00 H new ATOM 0 HA ILE A 39 4.842 7.590 12.566 1.00 0.00 H new ATOM 0 HB ILE A 39 4.509 5.443 10.433 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.675 7.211 9.777 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.638 8.313 10.742 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.137 5.368 11.098 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.207 4.837 12.417 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.487 6.464 12.456 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.254 8.452 8.379 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.615 7.832 9.344 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.638 6.714 8.364 1.00 0.00 H new ATOM 601 N ALA A 40 4.942 5.784 14.279 1.00 0.00 N ATOM 602 CA ALA A 40 5.106 4.799 15.340 1.00 0.00 C ATOM 603 C ALA A 40 4.188 3.601 15.124 1.00 0.00 C ATOM 604 O ALA A 40 2.994 3.659 15.421 1.00 0.00 O ATOM 605 CB ALA A 40 4.838 5.433 16.697 1.00 0.00 C ATOM 0 H ALA A 40 4.425 6.619 14.555 1.00 0.00 H new ATOM 0 HA ALA A 40 6.136 4.444 15.315 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.964 4.685 17.480 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.539 6.252 16.861 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.818 5.817 16.724 1.00 0.00 H new ATOM 611 N TYR A 41 4.751 2.516 14.604 1.00 0.00 N ATOM 612 CA TYR A 41 3.982 1.305 14.344 1.00 0.00 C ATOM 613 C TYR A 41 3.739 0.527 15.634 1.00 0.00 C ATOM 614 O TYR A 41 4.627 -0.164 16.132 1.00 0.00 O ATOM 615 CB TYR A 41 4.710 0.420 13.332 1.00 0.00 C ATOM 616 CG TYR A 41 3.837 -0.660 12.733 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.630 -0.345 12.121 1.00 0.00 C ATOM 618 CD2 TYR A 41 4.219 -1.995 12.779 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.829 -1.328 11.573 1.00 0.00 C ATOM 620 CE2 TYR A 41 3.425 -2.984 12.232 1.00 0.00 C ATOM 621 CZ TYR A 41 2.231 -2.646 11.631 1.00 0.00 C ATOM 622 OH TYR A 41 1.436 -3.628 11.086 1.00 0.00 O ATOM 0 H TYR A 41 5.738 2.450 14.354 1.00 0.00 H new ATOM 0 HA TYR A 41 3.017 1.600 13.931 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.101 1.046 12.530 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.567 -0.046 13.819 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.313 0.686 12.073 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.153 -2.264 13.250 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.893 -1.066 11.102 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.738 -4.017 12.275 1.00 0.00 H new ATOM 0 HH TYR A 41 1.864 -4.501 11.210 1.00 0.00 H new ATOM 632 N SER A 42 2.528 0.645 16.170 1.00 0.00 N ATOM 633 CA SER A 42 2.167 -0.043 17.403 1.00 0.00 C ATOM 634 C SER A 42 1.043 -1.046 17.157 1.00 0.00 C ATOM 635 O SER A 42 1.210 -2.246 17.370 1.00 0.00 O ATOM 636 CB SER A 42 1.740 0.967 18.470 1.00 0.00 C ATOM 637 OG SER A 42 0.707 1.810 17.989 1.00 0.00 O ATOM 0 H SER A 42 1.780 1.211 15.769 1.00 0.00 H new ATOM 0 HA SER A 42 3.044 -0.586 17.757 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.398 0.438 19.360 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.597 1.571 18.768 1.00 0.00 H new ATOM 0 HG SER A 42 0.451 2.445 18.690 1.00 0.00 H new ATOM 643 N GLY A 43 -0.102 -0.543 16.707 1.00 0.00 N ATOM 644 CA GLY A 43 -1.237 -1.406 16.439 1.00 0.00 C ATOM 645 C GLY A 43 -1.276 -1.884 15.001 1.00 0.00 C ATOM 646 O GLY A 43 -0.432 -1.502 14.191 1.00 0.00 O ATOM 0 H GLY A 43 -0.264 0.447 16.523 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.199 -2.269 17.104 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.159 -0.870 16.665 1.00 0.00 H new ATOM 650 N ASN A 44 -2.257 -2.722 14.683 1.00 0.00 N ATOM 651 CA ASN A 44 -2.401 -3.254 13.333 1.00 0.00 C ATOM 652 C ASN A 44 -2.659 -2.133 12.331 1.00 0.00 C ATOM 653 O ASN A 44 -3.806 -1.828 12.004 1.00 0.00 O ATOM 654 CB ASN A 44 -3.542 -4.272 13.282 1.00 0.00 C ATOM 655 CG ASN A 44 -3.161 -5.600 13.906 1.00 0.00 C ATOM 656 OD1 ASN A 44 -2.398 -5.649 14.871 1.00 0.00 O ATOM 657 ND2 ASN A 44 -3.692 -6.686 13.356 1.00 0.00 N ATOM 0 H ASN A 44 -2.964 -3.047 15.342 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.469 -3.750 13.064 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.411 -3.866 13.800 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.836 -4.432 12.245 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.472 -7.608 13.733 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.320 -6.598 12.557 1.00 0.00 H new ATOM 664 N THR A 45 -1.583 -1.522 11.845 1.00 0.00 N ATOM 665 CA THR A 45 -1.691 -0.434 10.881 1.00 0.00 C ATOM 666 C THR A 45 -2.827 0.515 11.248 1.00 0.00 C ATOM 667 O THR A 45 -3.546 1.003 10.377 1.00 0.00 O ATOM 668 CB THR A 45 -1.925 -0.969 9.455 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.123 -1.752 9.416 1.00 0.00 O ATOM 670 CG2 THR A 45 -0.746 -1.812 8.994 1.00 0.00 C ATOM 0 H THR A 45 -0.626 -1.762 12.104 1.00 0.00 H new ATOM 0 HA THR A 45 -0.746 0.108 10.908 1.00 0.00 H new ATOM 0 HB THR A 45 -2.027 -0.117 8.783 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.658 -1.572 10.217 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.934 -2.179 7.985 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.159 -1.204 8.997 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.617 -2.658 9.669 1.00 0.00 H new ATOM 678 N SER A 46 -2.981 0.772 12.543 1.00 0.00 N ATOM 679 CA SER A 46 -4.032 1.661 13.026 1.00 0.00 C ATOM 680 C SER A 46 -3.630 3.122 12.850 1.00 0.00 C ATOM 681 O SER A 46 -4.392 3.926 12.315 1.00 0.00 O ATOM 682 CB SER A 46 -4.333 1.376 14.499 1.00 0.00 C ATOM 683 OG SER A 46 -3.148 1.407 15.276 1.00 0.00 O ATOM 0 H SER A 46 -2.392 0.378 13.276 1.00 0.00 H new ATOM 0 HA SER A 46 -4.930 1.476 12.437 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.040 2.114 14.878 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.809 0.400 14.594 1.00 0.00 H new ATOM 0 HG SER A 46 -3.367 1.224 16.214 1.00 0.00 H new ATOM 689 N ASN A 47 -2.427 3.458 13.305 1.00 0.00 N ATOM 690 CA ASN A 47 -1.924 4.822 13.199 1.00 0.00 C ATOM 691 C ASN A 47 -1.632 5.183 11.745 1.00 0.00 C ATOM 692 O ASN A 47 -1.863 6.314 11.316 1.00 0.00 O ATOM 693 CB ASN A 47 -0.657 4.987 14.041 1.00 0.00 C ATOM 694 CG ASN A 47 -0.862 4.564 15.483 1.00 0.00 C ATOM 695 OD1 ASN A 47 -1.014 3.379 15.778 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.868 5.535 16.389 1.00 0.00 N ATOM 0 H ASN A 47 -1.783 2.804 13.750 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.693 5.497 13.575 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.147 4.396 13.603 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.338 6.029 14.013 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.002 5.312 17.375 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.738 6.504 16.099 1.00 0.00 H new ATOM 703 N LEU A 48 -1.123 4.214 10.992 1.00 0.00 N ATOM 704 CA LEU A 48 -0.800 4.429 9.585 1.00 0.00 C ATOM 705 C LEU A 48 -1.824 5.346 8.925 1.00 0.00 C ATOM 706 O LEU A 48 -1.494 6.448 8.488 1.00 0.00 O ATOM 707 CB LEU A 48 -0.745 3.091 8.845 1.00 0.00 C ATOM 708 CG LEU A 48 0.614 2.391 8.826 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.640 3.235 8.086 1.00 0.00 C ATOM 710 CD2 LEU A 48 1.084 2.099 10.244 1.00 0.00 C ATOM 0 H LEU A 48 -0.925 3.273 11.331 1.00 0.00 H new ATOM 0 HA LEU A 48 0.177 4.909 9.531 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.472 2.417 9.299 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.062 3.255 7.815 1.00 0.00 H new ATOM 0 HG LEU A 48 0.505 1.444 8.298 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.601 2.720 8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.309 3.392 7.059 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.746 4.199 8.584 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.053 1.601 10.211 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.176 3.034 10.797 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.361 1.453 10.741 1.00 0.00 H new ATOM 722 N SER A 49 -3.069 4.884 8.859 1.00 0.00 N ATOM 723 CA SER A 49 -4.142 5.663 8.251 1.00 0.00 C ATOM 724 C SER A 49 -4.358 6.972 9.004 1.00 0.00 C ATOM 725 O SER A 49 -4.587 8.019 8.399 1.00 0.00 O ATOM 726 CB SER A 49 -5.440 4.853 8.230 1.00 0.00 C ATOM 727 OG SER A 49 -5.964 4.696 9.537 1.00 0.00 O ATOM 0 H SER A 49 -3.359 3.975 9.219 1.00 0.00 H new ATOM 0 HA SER A 49 -3.852 5.897 7.227 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.174 5.353 7.598 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.254 3.874 7.789 1.00 0.00 H new ATOM 0 HG SER A 49 -5.235 4.494 10.160 1.00 0.00 H new ATOM 733 N TYR A 50 -4.282 6.903 10.329 1.00 0.00 N ATOM 734 CA TYR A 50 -4.472 8.082 11.167 1.00 0.00 C ATOM 735 C TYR A 50 -3.537 9.209 10.740 1.00 0.00 C ATOM 736 O TYR A 50 -3.934 10.374 10.686 1.00 0.00 O ATOM 737 CB TYR A 50 -4.230 7.732 12.636 1.00 0.00 C ATOM 738 CG TYR A 50 -4.780 8.759 13.600 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.090 9.938 13.857 1.00 0.00 C ATOM 740 CD2 TYR A 50 -5.987 8.550 14.256 1.00 0.00 C ATOM 741 CE1 TYR A 50 -4.588 10.879 14.738 1.00 0.00 C ATOM 742 CE2 TYR A 50 -6.492 9.486 15.137 1.00 0.00 C ATOM 743 CZ TYR A 50 -5.789 10.649 15.375 1.00 0.00 C ATOM 744 OH TYR A 50 -6.289 11.583 16.254 1.00 0.00 O ATOM 0 H TYR A 50 -4.090 6.044 10.845 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.500 8.422 11.046 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.684 6.765 12.850 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.158 7.625 12.804 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.149 10.122 13.360 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.540 7.640 14.074 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.039 11.790 14.927 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.433 9.308 15.637 1.00 0.00 H new ATOM 0 HH TYR A 50 -7.144 11.268 16.615 1.00 0.00 H new ATOM 754 N HIS A 51 -2.292 8.855 10.437 1.00 0.00 N ATOM 755 CA HIS A 51 -1.299 9.836 10.014 1.00 0.00 C ATOM 756 C HIS A 51 -1.773 10.587 8.773 1.00 0.00 C ATOM 757 O HIS A 51 -1.660 11.812 8.696 1.00 0.00 O ATOM 758 CB HIS A 51 0.037 9.150 9.729 1.00 0.00 C ATOM 759 CG HIS A 51 0.925 9.927 8.806 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.863 10.834 9.251 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.014 9.927 7.456 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.490 11.360 8.214 1.00 0.00 C ATOM 763 NE2 HIS A 51 1.994 10.826 7.113 1.00 0.00 N ATOM 0 H HIS A 51 -1.947 7.896 10.477 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.165 10.554 10.823 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.560 8.987 10.671 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.153 8.168 9.296 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.045 11.063 10.228 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.424 9.331 6.775 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.275 12.101 8.259 1.00 0.00 H new ATOM 771 N LEU A 52 -2.302 9.848 7.805 1.00 0.00 N ATOM 772 CA LEU A 52 -2.792 10.444 6.567 1.00 0.00 C ATOM 773 C LEU A 52 -4.072 11.236 6.814 1.00 0.00 C ATOM 774 O LEU A 52 -4.199 12.380 6.379 1.00 0.00 O ATOM 775 CB LEU A 52 -3.045 9.358 5.520 1.00 0.00 C ATOM 776 CG LEU A 52 -1.901 8.369 5.289 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.445 7.013 4.867 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.934 8.907 4.244 1.00 0.00 C ATOM 0 H LEU A 52 -2.403 8.834 7.853 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.029 11.128 6.195 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.931 8.796 5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.277 9.843 4.572 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.359 8.244 6.226 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.617 6.322 4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.097 6.623 5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.012 7.120 3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.127 8.191 4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.463 9.062 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.519 9.855 4.586 1.00 0.00 H new ATOM 790 N GLU A 53 -5.017 10.619 7.518 1.00 0.00 N ATOM 791 CA GLU A 53 -6.287 11.268 7.823 1.00 0.00 C ATOM 792 C GLU A 53 -6.066 12.708 8.280 1.00 0.00 C ATOM 793 O GLU A 53 -6.932 13.566 8.108 1.00 0.00 O ATOM 794 CB GLU A 53 -7.037 10.488 8.905 1.00 0.00 C ATOM 795 CG GLU A 53 -8.546 10.642 8.830 1.00 0.00 C ATOM 796 CD GLU A 53 -9.248 10.115 10.067 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.739 9.149 10.673 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.307 10.670 10.429 1.00 0.00 O ATOM 0 H GLU A 53 -4.927 9.672 7.887 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.887 11.281 6.913 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.783 9.431 8.821 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.694 10.821 9.885 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.794 11.695 8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.918 10.113 7.952 1.00 0.00 H new ATOM 805 N LYS A 54 -4.900 12.965 8.863 1.00 0.00 N ATOM 806 CA LYS A 54 -4.563 14.299 9.345 1.00 0.00 C ATOM 807 C LYS A 54 -3.594 14.993 8.392 1.00 0.00 C ATOM 808 O LYS A 54 -3.745 16.176 8.091 1.00 0.00 O ATOM 809 CB LYS A 54 -3.948 14.218 10.744 1.00 0.00 C ATOM 810 CG LYS A 54 -4.978 14.207 11.860 1.00 0.00 C ATOM 811 CD LYS A 54 -5.773 12.912 11.873 1.00 0.00 C ATOM 812 CE LYS A 54 -6.688 12.832 13.085 1.00 0.00 C ATOM 813 NZ LYS A 54 -7.774 11.830 12.895 1.00 0.00 N ATOM 0 H LYS A 54 -4.172 12.266 9.013 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.482 14.884 9.392 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.340 13.316 10.813 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.278 15.066 10.887 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.477 14.337 12.819 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.657 15.051 11.738 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.367 12.839 10.962 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.089 12.064 11.876 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.102 12.570 13.966 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.127 13.812 13.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.690 12.263 13.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.783 11.511 11.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.608 11.015 13.520 1.00 0.00 H new ATOM 827 N ASN A 55 -2.600 14.247 7.920 1.00 0.00 N ATOM 828 CA ASN A 55 -1.608 14.791 7.000 1.00 0.00 C ATOM 829 C ASN A 55 -2.144 14.814 5.572 1.00 0.00 C ATOM 830 O ASN A 55 -2.508 15.869 5.051 1.00 0.00 O ATOM 831 CB ASN A 55 -0.320 13.966 7.060 1.00 0.00 C ATOM 832 CG ASN A 55 0.514 14.285 8.285 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.501 13.385 9.261 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 1.164 15.329 8.352 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.460 13.265 8.159 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.391 15.815 7.304 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.571 12.905 7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.270 14.153 6.163 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.145 15.992 7.578 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.722 15.530 9.182 1.00 0.00 H new ATOM 841 N HIS A 56 -2.191 13.643 4.944 1.00 0.00 N ATOM 842 CA HIS A 56 -2.684 13.529 3.576 1.00 0.00 C ATOM 843 C HIS A 56 -4.145 13.087 3.561 1.00 0.00 C ATOM 844 O HIS A 56 -4.468 11.921 3.786 1.00 0.00 O ATOM 845 CB HIS A 56 -1.831 12.536 2.786 1.00 0.00 C ATOM 846 CG HIS A 56 -0.358 12.733 2.970 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.479 12.298 3.941 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.421 13.457 2.091 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.735 12.760 3.633 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.673 13.456 2.512 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.894 12.761 5.360 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.614 14.510 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.094 11.522 3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -2.072 12.625 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.063 13.948 1.198 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.629 12.583 4.213 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.458 13.915 2.050 1.00 0.00 H new ATOM 858 N PRO A 57 -5.049 14.041 3.290 1.00 0.00 N ATOM 859 CA PRO A 57 -6.489 13.774 3.239 1.00 0.00 C ATOM 860 C PRO A 57 -6.879 12.924 2.034 1.00 0.00 C ATOM 861 O PRO A 57 -7.689 12.005 2.148 1.00 0.00 O ATOM 862 CB PRO A 57 -7.105 15.171 3.130 1.00 0.00 C ATOM 863 CG PRO A 57 -6.039 16.008 2.511 1.00 0.00 C ATOM 864 CD PRO A 57 -4.734 15.452 3.012 1.00 0.00 C ATOM 0 HA PRO A 57 -6.830 13.209 4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.006 15.160 2.516 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.391 15.555 4.109 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.090 15.964 1.423 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.151 17.055 2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.944 15.548 2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.393 15.972 3.907 1.00 0.00 H new ATOM 872 N GLU A 58 -6.297 13.238 0.881 1.00 0.00 N ATOM 873 CA GLU A 58 -6.585 12.502 -0.345 1.00 0.00 C ATOM 874 C GLU A 58 -6.113 11.056 -0.235 1.00 0.00 C ATOM 875 O GLU A 58 -6.872 10.123 -0.496 1.00 0.00 O ATOM 876 CB GLU A 58 -5.915 13.179 -1.542 1.00 0.00 C ATOM 877 CG GLU A 58 -4.405 13.291 -1.412 1.00 0.00 C ATOM 878 CD GLU A 58 -3.825 14.396 -2.272 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.542 15.387 -2.527 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.655 14.271 -2.691 1.00 0.00 O ATOM 0 H GLU A 58 -5.624 13.996 0.770 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.665 12.503 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.153 12.618 -2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.335 14.177 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.147 13.474 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.949 12.341 -1.691 1.00 0.00 H new ATOM 887 N GLU A 59 -4.854 10.878 0.154 1.00 0.00 N ATOM 888 CA GLU A 59 -4.280 9.545 0.297 1.00 0.00 C ATOM 889 C GLU A 59 -5.114 8.693 1.250 1.00 0.00 C ATOM 890 O GLU A 59 -5.354 7.513 0.997 1.00 0.00 O ATOM 891 CB GLU A 59 -2.840 9.638 0.806 1.00 0.00 C ATOM 892 CG GLU A 59 -1.811 9.781 -0.302 1.00 0.00 C ATOM 893 CD GLU A 59 -2.068 10.988 -1.184 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.042 12.122 -0.662 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.296 10.797 -2.398 1.00 0.00 O ATOM 0 H GLU A 59 -4.213 11.640 0.376 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.281 9.069 -0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.756 10.490 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.612 8.746 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.817 9.862 0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.815 8.880 -0.915 1.00 0.00 H new ATOM 902 N PHE A 60 -5.553 9.301 2.347 1.00 0.00 N ATOM 903 CA PHE A 60 -6.359 8.599 3.339 1.00 0.00 C ATOM 904 C PHE A 60 -7.622 8.023 2.706 1.00 0.00 C ATOM 905 O PHE A 60 -7.824 6.808 2.692 1.00 0.00 O ATOM 906 CB PHE A 60 -6.734 9.543 4.484 1.00 0.00 C ATOM 907 CG PHE A 60 -7.859 9.033 5.338 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.697 7.894 6.112 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.077 9.691 5.368 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.731 7.422 6.898 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.115 9.224 6.153 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.941 8.088 6.920 1.00 0.00 C ATOM 0 H PHE A 60 -5.364 10.278 2.571 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.765 7.776 3.736 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.858 9.706 5.111 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.014 10.511 4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.753 7.370 6.100 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.218 10.580 4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.593 6.533 7.495 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.060 9.746 6.167 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.749 7.722 7.535 1.00 0.00 H new ATOM 922 N CYS A 61 -8.469 8.904 2.183 1.00 0.00 N ATOM 923 CA CYS A 61 -9.713 8.484 1.549 1.00 0.00 C ATOM 924 C CYS A 61 -9.502 7.224 0.716 1.00 0.00 C ATOM 925 O CYS A 61 -10.246 6.253 0.843 1.00 0.00 O ATOM 926 CB CYS A 61 -10.264 9.606 0.667 1.00 0.00 C ATOM 927 SG CYS A 61 -12.024 9.448 0.284 1.00 0.00 S ATOM 0 H CYS A 61 -8.316 9.913 2.186 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.434 8.261 2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.096 10.561 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.701 9.630 -0.266 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.396 10.444 -0.464 1.00 0.00 H new ATOM 933 N GLU A 62 -8.482 7.249 -0.137 1.00 0.00 N ATOM 934 CA GLU A 62 -8.175 6.109 -0.993 1.00 0.00 C ATOM 935 C GLU A 62 -8.028 4.834 -0.168 1.00 0.00 C ATOM 936 O GLU A 62 -8.482 3.764 -0.572 1.00 0.00 O ATOM 937 CB GLU A 62 -6.892 6.369 -1.785 1.00 0.00 C ATOM 938 CG GLU A 62 -7.073 7.347 -2.933 1.00 0.00 C ATOM 939 CD GLU A 62 -7.645 6.690 -4.174 1.00 0.00 C ATOM 940 OE1 GLU A 62 -7.011 5.746 -4.690 1.00 0.00 O ATOM 941 OE2 GLU A 62 -8.725 7.121 -4.630 1.00 0.00 O ATOM 0 H GLU A 62 -7.855 8.045 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.003 5.976 -1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.129 6.753 -1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.521 5.423 -2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.733 8.155 -2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.111 7.798 -3.176 1.00 0.00 H new ATOM 948 N PHE A 63 -7.388 4.957 0.991 1.00 0.00 N ATOM 949 CA PHE A 63 -7.179 3.815 1.873 1.00 0.00 C ATOM 950 C PHE A 63 -8.491 3.378 2.518 1.00 0.00 C ATOM 951 O PHE A 63 -8.593 2.276 3.059 1.00 0.00 O ATOM 952 CB PHE A 63 -6.155 4.161 2.957 1.00 0.00 C ATOM 953 CG PHE A 63 -6.237 3.273 4.165 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.495 2.105 4.234 1.00 0.00 C ATOM 955 CD2 PHE A 63 -7.056 3.606 5.232 1.00 0.00 C ATOM 956 CE1 PHE A 63 -5.570 1.285 5.344 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.134 2.790 6.345 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.389 1.629 6.402 1.00 0.00 C ATOM 0 H PHE A 63 -7.006 5.836 1.341 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.797 2.989 1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.153 4.093 2.534 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.301 5.196 3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -4.851 1.832 3.411 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.640 4.514 5.194 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -4.989 0.376 5.384 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.777 3.060 7.169 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.446 0.991 7.272 1.00 0.00 H new ATOM 968 N VAL A 64 -9.492 4.250 2.458 1.00 0.00 N ATOM 969 CA VAL A 64 -10.798 3.955 3.035 1.00 0.00 C ATOM 970 C VAL A 64 -11.917 4.241 2.039 1.00 0.00 C ATOM 971 O VAL A 64 -12.351 5.383 1.888 1.00 0.00 O ATOM 972 CB VAL A 64 -11.044 4.775 4.315 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.938 6.264 4.025 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.401 4.435 4.913 1.00 0.00 C ATOM 0 H VAL A 64 -9.424 5.167 2.016 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.801 2.894 3.285 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.276 4.516 5.044 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.115 6.827 4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.941 6.491 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.682 6.543 3.279 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.558 5.024 5.817 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.185 4.663 4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.434 3.374 5.161 1.00 0.00 H new