USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 489 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 19 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-1.3) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 23 ASN : amide:sc= -5.02 K(o=-9,f=-13!) USER MOD Set 2.2: A 43 GLN : amide:sc= -2.97 K(o=-9,f=-12!) USER MOD Set 2.3: A 44 ASN : amide:sc= -1.02 X(o=-9,f=-8.5) USER MOD Single : A 1 VAL N :NH3+ 154:sc= -0.184 (180deg=-0.58) USER MOD Single : A 5 SER OG : rot -58:sc= 0.17 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= -0.137 K(o=-0.14,f=-0.67) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.0372 (180deg=-0.267) USER MOD Single : A 40 TYR OH : rot 80:sc= -0.659 USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= -0.0301 (180deg=-0.279) USER MOD Single : A 46 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.11) USER MOD Single : A 47 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-6.9!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 59:sc= -0.0122 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 61 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.177) USER MOD Single : A 62 ASN : amide:sc= -1.67 K(o=-1.7,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.018 -6.981 3.724 1.00 32.20 N ATOM 2 CA VAL A 1 -2.713 -7.075 5.002 1.00 12.13 C ATOM 3 C VAL A 1 -4.213 -7.255 4.800 1.00 35.31 C ATOM 4 O VAL A 1 -4.774 -6.889 3.767 1.00 34.11 O ATOM 5 CB VAL A 1 -2.470 -5.823 5.867 1.00 64.54 C ATOM 6 CG1 VAL A 1 -1.092 -5.878 6.510 1.00 73.33 C ATOM 7 CG2 VAL A 1 -2.628 -4.561 5.032 1.00 22.34 C ATOM 0 H1 VAL A 1 -1.137 -6.442 3.847 1.00 32.20 H new ATOM 0 H2 VAL A 1 -1.795 -7.936 3.379 1.00 32.20 H new ATOM 0 H3 VAL A 1 -2.626 -6.497 3.033 1.00 32.20 H new ATOM 0 HA VAL A 1 -2.311 -7.947 5.517 1.00 12.13 H new ATOM 0 HB VAL A 1 -3.215 -5.801 6.662 1.00 64.54 H new ATOM 0 HG11 VAL A 1 -0.938 -4.986 7.117 1.00 73.33 H new ATOM 0 HG12 VAL A 1 -1.020 -6.763 7.142 1.00 73.33 H new ATOM 0 HG13 VAL A 1 -0.329 -5.924 5.733 1.00 73.33 H new ATOM 0 HG21 VAL A 1 -2.453 -3.686 5.658 1.00 22.34 H new ATOM 0 HG22 VAL A 1 -1.907 -4.573 4.215 1.00 22.34 H new ATOM 0 HG23 VAL A 1 -3.638 -4.519 4.624 1.00 22.34 H new ATOM 17 N PRO A 2 -4.881 -7.833 5.810 1.00 73.23 N ATOM 18 CA PRO A 2 -6.327 -8.075 5.767 1.00 5.32 C ATOM 19 C PRO A 2 -7.133 -6.783 5.844 1.00 43.41 C ATOM 20 O PRO A 2 -6.936 -5.969 6.747 1.00 71.03 O ATOM 21 CB PRO A 2 -6.579 -8.937 7.007 1.00 43.42 C ATOM 22 CG PRO A 2 -5.468 -8.594 7.939 1.00 63.45 C ATOM 23 CD PRO A 2 -4.277 -8.295 7.071 1.00 41.23 C ATOM 0 HA PRO A 2 -6.634 -8.546 4.833 1.00 5.32 H new ATOM 0 HB2 PRO A 2 -7.550 -8.718 7.451 1.00 43.42 H new ATOM 0 HB3 PRO A 2 -6.574 -9.998 6.759 1.00 43.42 H new ATOM 0 HG2 PRO A 2 -5.727 -7.733 8.556 1.00 63.45 H new ATOM 0 HG3 PRO A 2 -5.259 -9.421 8.618 1.00 63.45 H new ATOM 0 HD2 PRO A 2 -3.638 -7.531 7.514 1.00 41.23 H new ATOM 0 HD3 PRO A 2 -3.658 -9.179 6.920 1.00 41.23 H new ATOM 31 N VAL A 3 -8.041 -6.600 4.891 1.00 14.11 N ATOM 32 CA VAL A 3 -8.879 -5.407 4.852 1.00 62.12 C ATOM 33 C VAL A 3 -10.255 -5.720 4.275 1.00 21.32 C ATOM 34 O VAL A 3 -10.984 -4.822 3.857 1.00 45.31 O ATOM 35 CB VAL A 3 -8.226 -4.290 4.016 1.00 70.33 C ATOM 36 CG1 VAL A 3 -7.291 -3.455 4.877 1.00 13.12 C ATOM 37 CG2 VAL A 3 -7.483 -4.881 2.826 1.00 14.45 C ATOM 0 H VAL A 3 -8.215 -7.263 4.135 1.00 14.11 H new ATOM 0 HA VAL A 3 -8.989 -5.064 5.881 1.00 62.12 H new ATOM 0 HB VAL A 3 -9.012 -3.637 3.637 1.00 70.33 H new ATOM 0 HG11 VAL A 3 -6.839 -2.671 4.269 1.00 13.12 H new ATOM 0 HG12 VAL A 3 -7.855 -3.002 5.693 1.00 13.12 H new ATOM 0 HG13 VAL A 3 -6.508 -4.092 5.287 1.00 13.12 H new ATOM 0 HG21 VAL A 3 -7.028 -4.078 2.246 1.00 14.45 H new ATOM 0 HG22 VAL A 3 -6.706 -5.557 3.182 1.00 14.45 H new ATOM 0 HG23 VAL A 3 -8.183 -5.431 2.197 1.00 14.45 H new ATOM 47 N GLY A 4 -10.605 -7.003 4.257 1.00 61.02 N ATOM 48 CA GLY A 4 -11.893 -7.413 3.730 1.00 54.23 C ATOM 49 C GLY A 4 -13.049 -6.941 4.591 1.00 65.25 C ATOM 50 O GLY A 4 -13.607 -5.869 4.358 1.00 34.33 O ATOM 0 H GLY A 4 -10.019 -7.765 4.598 1.00 61.02 H new ATOM 0 HA2 GLY A 4 -12.011 -7.019 2.721 1.00 54.23 H new ATOM 0 HA3 GLY A 4 -11.921 -8.500 3.653 1.00 54.23 H new ATOM 54 N SER A 5 -13.409 -7.744 5.587 1.00 64.24 N ATOM 55 CA SER A 5 -14.509 -7.406 6.482 1.00 43.41 C ATOM 56 C SER A 5 -13.987 -6.779 7.771 1.00 4.12 C ATOM 57 O SER A 5 -14.468 -7.085 8.862 1.00 0.33 O ATOM 58 CB SER A 5 -15.333 -8.653 6.805 1.00 14.03 C ATOM 59 OG SER A 5 -16.574 -8.305 7.396 1.00 61.34 O ATOM 0 H SER A 5 -12.955 -8.633 5.794 1.00 64.24 H new ATOM 0 HA SER A 5 -15.146 -6.680 5.977 1.00 43.41 H new ATOM 0 HB2 SER A 5 -15.508 -9.223 5.893 1.00 14.03 H new ATOM 0 HB3 SER A 5 -14.772 -9.298 7.482 1.00 14.03 H new ATOM 0 HG SER A 5 -16.414 -7.780 8.208 1.00 61.34 H new ATOM 65 N ASP A 6 -12.999 -5.901 7.637 1.00 51.32 N ATOM 66 CA ASP A 6 -12.411 -5.229 8.790 1.00 61.10 C ATOM 67 C ASP A 6 -12.393 -3.717 8.587 1.00 24.23 C ATOM 68 O ASP A 6 -13.201 -2.992 9.168 1.00 74.42 O ATOM 69 CB ASP A 6 -10.990 -5.740 9.035 1.00 35.52 C ATOM 70 CG ASP A 6 -10.965 -6.989 9.895 1.00 0.32 C ATOM 71 OD1 ASP A 6 -12.023 -7.638 10.030 1.00 33.25 O ATOM 72 OD2 ASP A 6 -9.887 -7.317 10.432 1.00 4.33 O ATOM 0 H ASP A 6 -12.588 -5.638 6.741 1.00 51.32 H new ATOM 0 HA ASP A 6 -13.025 -5.453 9.662 1.00 61.10 H new ATOM 0 HB2 ASP A 6 -10.513 -5.951 8.078 1.00 35.52 H new ATOM 0 HB3 ASP A 6 -10.404 -4.958 9.518 1.00 35.52 H new ATOM 77 N CYS A 7 -11.464 -3.247 7.761 1.00 72.42 N ATOM 78 CA CYS A 7 -11.339 -1.822 7.482 1.00 5.11 C ATOM 79 C CYS A 7 -10.665 -1.589 6.133 1.00 41.12 C ATOM 80 O CYS A 7 -9.993 -2.473 5.603 1.00 74.32 O ATOM 81 CB CYS A 7 -10.539 -1.133 8.590 1.00 42.04 C ATOM 82 SG CYS A 7 -10.796 0.668 8.682 1.00 41.11 S ATOM 0 H CYS A 7 -10.787 -3.833 7.273 1.00 72.42 H new ATOM 0 HA CYS A 7 -12.341 -1.394 7.446 1.00 5.11 H new ATOM 0 HB2 CYS A 7 -10.809 -1.577 9.548 1.00 42.04 H new ATOM 0 HB3 CYS A 7 -9.478 -1.330 8.434 1.00 42.04 H new ATOM 87 N GLU A 8 -10.850 -0.392 5.584 1.00 22.21 N ATOM 88 CA GLU A 8 -10.260 -0.044 4.297 1.00 54.43 C ATOM 89 C GLU A 8 -9.424 1.228 4.408 1.00 65.41 C ATOM 90 O GLU A 8 -9.824 2.213 5.028 1.00 34.31 O ATOM 91 CB GLU A 8 -11.355 0.143 3.244 1.00 45.54 C ATOM 92 CG GLU A 8 -10.819 0.485 1.863 1.00 2.14 C ATOM 93 CD GLU A 8 -10.514 -0.747 1.034 1.00 34.42 C ATOM 94 OE1 GLU A 8 -10.428 -1.848 1.618 1.00 35.12 O ATOM 95 OE2 GLU A 8 -10.362 -0.612 -0.198 1.00 2.34 O ATOM 0 H GLU A 8 -11.403 0.352 6.010 1.00 22.21 H new ATOM 0 HA GLU A 8 -9.607 -0.862 3.992 1.00 54.43 H new ATOM 0 HB2 GLU A 8 -11.945 -0.771 3.179 1.00 45.54 H new ATOM 0 HB3 GLU A 8 -12.029 0.935 3.570 1.00 45.54 H new ATOM 0 HG2 GLU A 8 -11.548 1.101 1.337 1.00 2.14 H new ATOM 0 HG3 GLU A 8 -9.913 1.082 1.967 1.00 2.14 H new ATOM 102 N PRO A 9 -8.232 1.206 3.793 1.00 4.41 N ATOM 103 CA PRO A 9 -7.313 2.349 3.808 1.00 23.52 C ATOM 104 C PRO A 9 -7.829 3.519 2.979 1.00 15.30 C ATOM 105 O PRO A 9 -7.905 3.440 1.753 1.00 74.43 O ATOM 106 CB PRO A 9 -6.032 1.781 3.192 1.00 5.10 C ATOM 107 CG PRO A 9 -6.490 0.649 2.340 1.00 73.33 C ATOM 108 CD PRO A 9 -7.689 0.066 3.035 1.00 14.14 C ATOM 0 HA PRO A 9 -7.178 2.751 4.812 1.00 23.52 H new ATOM 0 HB2 PRO A 9 -5.509 2.534 2.602 1.00 5.10 H new ATOM 0 HB3 PRO A 9 -5.339 1.442 3.962 1.00 5.10 H new ATOM 0 HG2 PRO A 9 -6.749 0.994 1.339 1.00 73.33 H new ATOM 0 HG3 PRO A 9 -5.704 -0.097 2.227 1.00 73.33 H new ATOM 0 HD2 PRO A 9 -8.415 -0.325 2.323 1.00 14.14 H new ATOM 0 HD3 PRO A 9 -7.411 -0.758 3.692 1.00 14.14 H new ATOM 116 N LYS A 10 -8.184 4.607 3.656 1.00 64.45 N ATOM 117 CA LYS A 10 -8.692 5.796 2.982 1.00 62.31 C ATOM 118 C LYS A 10 -7.761 6.985 3.201 1.00 75.52 C ATOM 119 O LYS A 10 -7.745 7.927 2.408 1.00 10.32 O ATOM 120 CB LYS A 10 -10.096 6.133 3.489 1.00 41.25 C ATOM 121 CG LYS A 10 -10.926 6.928 2.496 1.00 40.33 C ATOM 122 CD LYS A 10 -12.096 7.620 3.175 1.00 72.31 C ATOM 123 CE LYS A 10 -12.600 8.798 2.355 1.00 61.42 C ATOM 124 NZ LYS A 10 -14.005 9.151 2.697 1.00 14.33 N ATOM 0 H LYS A 10 -8.129 4.689 4.671 1.00 64.45 H new ATOM 0 HA LYS A 10 -8.739 5.586 1.913 1.00 62.31 H new ATOM 0 HB2 LYS A 10 -10.619 5.207 3.728 1.00 41.25 H new ATOM 0 HB3 LYS A 10 -10.012 6.700 4.416 1.00 41.25 H new ATOM 0 HG2 LYS A 10 -10.296 7.671 2.007 1.00 40.33 H new ATOM 0 HG3 LYS A 10 -11.298 6.263 1.717 1.00 40.33 H new ATOM 0 HD2 LYS A 10 -12.906 6.906 3.323 1.00 72.31 H new ATOM 0 HD3 LYS A 10 -11.792 7.967 4.163 1.00 72.31 H new ATOM 0 HE2 LYS A 10 -11.957 9.661 2.526 1.00 61.42 H new ATOM 0 HE3 LYS A 10 -12.534 8.557 1.294 1.00 61.42 H new ATOM 0 HZ1 LYS A 10 -14.311 9.958 2.117 1.00 14.33 H new ATOM 0 HZ2 LYS A 10 -14.623 8.336 2.510 1.00 14.33 H new ATOM 0 HZ3 LYS A 10 -14.064 9.406 3.704 1.00 14.33 H new ATOM 138 N LEU A 11 -6.988 6.933 4.279 1.00 4.43 N ATOM 139 CA LEU A 11 -6.053 8.006 4.602 1.00 64.23 C ATOM 140 C LEU A 11 -5.282 7.690 5.879 1.00 4.34 C ATOM 141 O LEU A 11 -5.873 7.495 6.942 1.00 62.43 O ATOM 142 CB LEU A 11 -6.800 9.331 4.758 1.00 53.23 C ATOM 143 CG LEU A 11 -6.168 10.543 4.073 1.00 40.24 C ATOM 144 CD1 LEU A 11 -4.766 10.788 4.609 1.00 51.32 C ATOM 145 CD2 LEU A 11 -6.137 10.347 2.564 1.00 52.21 C ATOM 0 H LEU A 11 -6.989 6.160 4.945 1.00 4.43 H new ATOM 0 HA LEU A 11 -5.341 8.093 3.782 1.00 64.23 H new ATOM 0 HB2 LEU A 11 -7.810 9.204 4.368 1.00 53.23 H new ATOM 0 HB3 LEU A 11 -6.895 9.549 5.822 1.00 53.23 H new ATOM 0 HG LEU A 11 -6.778 11.419 4.293 1.00 40.24 H new ATOM 0 HD11 LEU A 11 -4.332 11.654 4.110 1.00 51.32 H new ATOM 0 HD12 LEU A 11 -4.814 10.974 5.682 1.00 51.32 H new ATOM 0 HD13 LEU A 11 -4.146 9.912 4.420 1.00 51.32 H new ATOM 0 HD21 LEU A 11 -5.684 11.219 2.093 1.00 52.21 H new ATOM 0 HD22 LEU A 11 -5.551 9.460 2.324 1.00 52.21 H new ATOM 0 HD23 LEU A 11 -7.154 10.221 2.192 1.00 52.21 H new ATOM 157 N CYS A 12 -3.958 7.645 5.770 1.00 71.54 N ATOM 158 CA CYS A 12 -3.105 7.355 6.916 1.00 62.14 C ATOM 159 C CYS A 12 -1.666 7.786 6.645 1.00 31.32 C ATOM 160 O CYS A 12 -1.347 8.284 5.565 1.00 14.31 O ATOM 161 CB CYS A 12 -3.148 5.862 7.246 1.00 71.42 C ATOM 162 SG CYS A 12 -2.802 4.776 5.825 1.00 71.42 S ATOM 0 H CYS A 12 -3.453 7.806 4.899 1.00 71.54 H new ATOM 0 HA CYS A 12 -3.481 7.919 7.769 1.00 62.14 H new ATOM 0 HB2 CYS A 12 -2.424 5.654 8.033 1.00 71.42 H new ATOM 0 HB3 CYS A 12 -4.132 5.617 7.645 1.00 71.42 H new ATOM 167 N THR A 13 -0.800 7.590 7.634 1.00 24.23 N ATOM 168 CA THR A 13 0.604 7.958 7.505 1.00 45.24 C ATOM 169 C THR A 13 1.512 6.756 7.736 1.00 21.43 C ATOM 170 O THR A 13 1.229 5.906 8.581 1.00 43.51 O ATOM 171 CB THR A 13 0.986 9.074 8.496 1.00 64.24 C ATOM 172 OG1 THR A 13 -0.056 9.249 9.462 1.00 61.03 O ATOM 173 CG2 THR A 13 1.234 10.385 7.765 1.00 15.23 C ATOM 0 H THR A 13 -1.047 7.178 8.534 1.00 24.23 H new ATOM 0 HA THR A 13 0.742 8.323 6.487 1.00 45.24 H new ATOM 0 HB THR A 13 1.905 8.781 9.004 1.00 64.24 H new ATOM 0 HG1 THR A 13 0.195 9.959 10.089 1.00 61.03 H new ATOM 0 HG21 THR A 13 1.502 11.158 8.485 1.00 15.23 H new ATOM 0 HG22 THR A 13 2.048 10.256 7.052 1.00 15.23 H new ATOM 0 HG23 THR A 13 0.330 10.682 7.234 1.00 15.23 H new ATOM 181 N MET A 14 2.604 6.690 6.981 1.00 10.14 N ATOM 182 CA MET A 14 3.554 5.591 7.107 1.00 44.21 C ATOM 183 C MET A 14 4.489 5.813 8.292 1.00 51.31 C ATOM 184 O MET A 14 4.479 6.877 8.911 1.00 11.24 O ATOM 185 CB MET A 14 4.369 5.444 5.820 1.00 22.14 C ATOM 186 CG MET A 14 3.528 5.519 4.556 1.00 21.25 C ATOM 187 SD MET A 14 4.519 5.396 3.055 1.00 54.22 S ATOM 188 CE MET A 14 3.720 6.623 2.022 1.00 65.42 C ATOM 0 H MET A 14 2.853 7.384 6.276 1.00 10.14 H new ATOM 0 HA MET A 14 2.990 4.674 7.279 1.00 44.21 H new ATOM 0 HB2 MET A 14 5.128 6.226 5.789 1.00 22.14 H new ATOM 0 HB3 MET A 14 4.896 4.490 5.840 1.00 22.14 H new ATOM 0 HG2 MET A 14 2.790 4.716 4.567 1.00 21.25 H new ATOM 0 HG3 MET A 14 2.976 6.459 4.547 1.00 21.25 H new ATOM 0 HE1 MET A 14 4.221 6.666 1.055 1.00 65.42 H new ATOM 0 HE2 MET A 14 2.674 6.352 1.878 1.00 65.42 H new ATOM 0 HE3 MET A 14 3.779 7.599 2.504 1.00 65.42 H new ATOM 198 N ASP A 15 5.295 4.803 8.602 1.00 54.55 N ATOM 199 CA ASP A 15 6.236 4.889 9.712 1.00 11.21 C ATOM 200 C ASP A 15 7.041 3.600 9.843 1.00 34.20 C ATOM 201 O ASP A 15 6.981 2.727 8.976 1.00 41.45 O ATOM 202 CB ASP A 15 5.493 5.176 11.018 1.00 74.14 C ATOM 203 CG ASP A 15 6.206 6.201 11.877 1.00 51.32 C ATOM 204 OD1 ASP A 15 7.348 5.928 12.301 1.00 60.02 O ATOM 205 OD2 ASP A 15 5.622 7.277 12.126 1.00 74.20 O ATOM 0 H ASP A 15 5.315 3.915 8.100 1.00 54.55 H new ATOM 0 HA ASP A 15 6.926 5.708 9.508 1.00 11.21 H new ATOM 0 HB2 ASP A 15 4.489 5.533 10.790 1.00 74.14 H new ATOM 0 HB3 ASP A 15 5.382 4.249 11.581 1.00 74.14 H new ATOM 210 N LEU A 16 7.793 3.486 10.932 1.00 43.43 N ATOM 211 CA LEU A 16 8.612 2.304 11.176 1.00 34.33 C ATOM 212 C LEU A 16 8.348 1.737 12.568 1.00 53.23 C ATOM 213 O LEU A 16 9.270 1.304 13.259 1.00 42.54 O ATOM 214 CB LEU A 16 10.095 2.645 11.025 1.00 11.52 C ATOM 215 CG LEU A 16 10.951 1.610 10.295 1.00 42.41 C ATOM 216 CD1 LEU A 16 10.715 1.685 8.794 1.00 3.54 C ATOM 217 CD2 LEU A 16 12.425 1.815 10.616 1.00 74.11 C ATOM 0 H LEU A 16 7.853 4.198 11.660 1.00 43.43 H new ATOM 0 HA LEU A 16 8.343 1.548 10.438 1.00 34.33 H new ATOM 0 HB2 LEU A 16 10.177 3.594 10.495 1.00 11.52 H new ATOM 0 HB3 LEU A 16 10.515 2.798 12.019 1.00 11.52 H new ATOM 0 HG LEU A 16 10.659 0.618 10.639 1.00 42.41 H new ATOM 0 HD11 LEU A 16 11.333 0.941 8.291 1.00 3.54 H new ATOM 0 HD12 LEU A 16 9.664 1.489 8.581 1.00 3.54 H new ATOM 0 HD13 LEU A 16 10.979 2.679 8.433 1.00 3.54 H new ATOM 0 HD21 LEU A 16 13.019 1.070 10.088 1.00 74.11 H new ATOM 0 HD22 LEU A 16 12.731 2.813 10.301 1.00 74.11 H new ATOM 0 HD23 LEU A 16 12.582 1.710 11.690 1.00 74.11 H new ATOM 229 N VAL A 17 7.081 1.741 12.972 1.00 5.24 N ATOM 230 CA VAL A 17 6.695 1.225 14.280 1.00 61.30 C ATOM 231 C VAL A 17 5.918 -0.080 14.148 1.00 64.42 C ATOM 232 O VAL A 17 4.687 -0.102 14.149 1.00 44.04 O ATOM 233 CB VAL A 17 5.838 2.243 15.055 1.00 40.22 C ATOM 234 CG1 VAL A 17 5.594 1.763 16.477 1.00 14.13 C ATOM 235 CG2 VAL A 17 6.504 3.611 15.052 1.00 70.10 C ATOM 0 H VAL A 17 6.305 2.096 12.413 1.00 5.24 H new ATOM 0 HA VAL A 17 7.617 1.042 14.832 1.00 61.30 H new ATOM 0 HB VAL A 17 4.873 2.333 14.557 1.00 40.22 H new ATOM 0 HG11 VAL A 17 4.987 2.495 17.009 1.00 14.13 H new ATOM 0 HG12 VAL A 17 5.072 0.807 16.454 1.00 14.13 H new ATOM 0 HG13 VAL A 17 6.549 1.642 16.989 1.00 14.13 H new ATOM 0 HG21 VAL A 17 5.885 4.318 15.604 1.00 70.10 H new ATOM 0 HG22 VAL A 17 7.483 3.540 15.525 1.00 70.10 H new ATOM 0 HG23 VAL A 17 6.621 3.956 14.025 1.00 70.10 H new ATOM 245 N PRO A 18 6.653 -1.197 14.032 1.00 52.23 N ATOM 246 CA PRO A 18 6.054 -2.528 13.898 1.00 53.05 C ATOM 247 C PRO A 18 5.375 -2.991 15.182 1.00 3.44 C ATOM 248 O PRO A 18 6.032 -3.199 16.203 1.00 64.42 O ATOM 249 CB PRO A 18 7.251 -3.425 13.572 1.00 0.43 C ATOM 250 CG PRO A 18 8.425 -2.713 14.151 1.00 61.30 C ATOM 251 CD PRO A 18 8.124 -1.246 14.023 1.00 5.51 C ATOM 0 HA PRO A 18 5.271 -2.547 13.140 1.00 53.05 H new ATOM 0 HB2 PRO A 18 7.134 -4.416 14.009 1.00 0.43 H new ATOM 0 HB3 PRO A 18 7.362 -3.562 12.496 1.00 0.43 H new ATOM 0 HG2 PRO A 18 8.574 -2.991 15.194 1.00 61.30 H new ATOM 0 HG3 PRO A 18 9.340 -2.972 13.618 1.00 61.30 H new ATOM 0 HD2 PRO A 18 8.550 -0.675 14.848 1.00 5.51 H new ATOM 0 HD3 PRO A 18 8.534 -0.831 13.103 1.00 5.51 H new ATOM 259 N HIS A 19 4.057 -3.149 15.126 1.00 72.50 N ATOM 260 CA HIS A 19 3.289 -3.589 16.286 1.00 43.11 C ATOM 261 C HIS A 19 2.291 -4.675 15.897 1.00 22.32 C ATOM 262 O HIS A 19 1.974 -4.849 14.720 1.00 14.12 O ATOM 263 CB HIS A 19 2.553 -2.405 16.915 1.00 25.51 C ATOM 264 CG HIS A 19 3.288 -1.785 18.063 1.00 22.24 C ATOM 265 ND1 HIS A 19 3.350 -0.423 18.270 1.00 60.23 N ATOM 266 CD2 HIS A 19 3.994 -2.349 19.072 1.00 75.45 C ATOM 267 CE1 HIS A 19 4.063 -0.176 19.354 1.00 30.41 C ATOM 268 NE2 HIS A 19 4.465 -1.328 19.860 1.00 72.52 N ATOM 0 H HIS A 19 3.498 -2.979 14.290 1.00 72.50 H new ATOM 0 HA HIS A 19 3.985 -4.004 17.015 1.00 43.11 H new ATOM 0 HB2 HIS A 19 2.382 -1.646 16.151 1.00 25.51 H new ATOM 0 HB3 HIS A 19 1.573 -2.737 17.258 1.00 25.51 H new ATOM 0 HD2 HIS A 19 4.156 -3.405 19.228 1.00 75.45 H new ATOM 0 HE1 HIS A 19 4.280 0.802 19.758 1.00 30.41 H new ATOM 0 HE2 HIS A 19 5.033 -1.441 20.700 1.00 72.52 H new ATOM 276 N CYS A 20 1.800 -5.405 16.893 1.00 24.04 N ATOM 277 CA CYS A 20 0.840 -6.476 16.657 1.00 54.54 C ATOM 278 C CYS A 20 -0.582 -6.004 16.948 1.00 74.43 C ATOM 279 O CYS A 20 -0.809 -5.202 17.854 1.00 41.04 O ATOM 280 CB CYS A 20 1.174 -7.690 17.524 1.00 32.45 C ATOM 281 SG CYS A 20 2.940 -8.137 17.530 1.00 72.01 S ATOM 0 H CYS A 20 2.052 -5.274 17.873 1.00 24.04 H new ATOM 0 HA CYS A 20 0.902 -6.761 15.607 1.00 54.54 H new ATOM 0 HB2 CYS A 20 0.857 -7.490 18.548 1.00 32.45 H new ATOM 0 HB3 CYS A 20 0.595 -8.544 17.173 1.00 32.45 H new ATOM 286 N PHE A 21 -1.537 -6.509 16.173 1.00 31.13 N ATOM 287 CA PHE A 21 -2.937 -6.140 16.347 1.00 52.01 C ATOM 288 C PHE A 21 -3.850 -7.338 16.104 1.00 62.44 C ATOM 289 O PHE A 21 -3.448 -8.324 15.484 1.00 43.14 O ATOM 290 CB PHE A 21 -3.308 -5.001 15.395 1.00 10.21 C ATOM 291 CG PHE A 21 -2.713 -3.678 15.783 1.00 1.54 C ATOM 292 CD1 PHE A 21 -3.050 -3.078 16.986 1.00 1.41 C ATOM 293 CD2 PHE A 21 -1.816 -3.034 14.946 1.00 11.21 C ATOM 294 CE1 PHE A 21 -2.504 -1.860 17.345 1.00 12.33 C ATOM 295 CE2 PHE A 21 -1.267 -1.816 15.300 1.00 2.22 C ATOM 296 CZ PHE A 21 -1.611 -1.229 16.502 1.00 43.41 C ATOM 0 H PHE A 21 -1.367 -7.174 15.419 1.00 31.13 H new ATOM 0 HA PHE A 21 -3.073 -5.805 17.375 1.00 52.01 H new ATOM 0 HB2 PHE A 21 -2.978 -5.258 14.388 1.00 10.21 H new ATOM 0 HB3 PHE A 21 -4.393 -4.906 15.360 1.00 10.21 H new ATOM 0 HD1 PHE A 21 -3.747 -3.567 17.650 1.00 1.41 H new ATOM 0 HD2 PHE A 21 -1.543 -3.489 14.006 1.00 11.21 H new ATOM 0 HE1 PHE A 21 -2.776 -1.402 18.285 1.00 12.33 H new ATOM 0 HE2 PHE A 21 -0.570 -1.324 14.638 1.00 2.22 H new ATOM 0 HZ PHE A 21 -1.182 -0.278 16.782 1.00 43.41 H new ATOM 306 N LEU A 22 -5.080 -7.247 16.597 1.00 60.15 N ATOM 307 CA LEU A 22 -6.051 -8.323 16.434 1.00 72.40 C ATOM 308 C LEU A 22 -6.904 -8.104 15.189 1.00 55.51 C ATOM 309 O LEU A 22 -7.635 -7.118 15.091 1.00 24.31 O ATOM 310 CB LEU A 22 -6.947 -8.419 17.670 1.00 74.20 C ATOM 311 CG LEU A 22 -6.908 -9.748 18.426 1.00 0.43 C ATOM 312 CD1 LEU A 22 -6.740 -9.507 19.919 1.00 72.44 C ATOM 313 CD2 LEU A 22 -8.169 -10.555 18.153 1.00 44.35 C ATOM 0 H LEU A 22 -5.429 -6.439 17.113 1.00 60.15 H new ATOM 0 HA LEU A 22 -5.503 -9.258 16.316 1.00 72.40 H new ATOM 0 HB2 LEU A 22 -6.667 -7.623 18.360 1.00 74.20 H new ATOM 0 HB3 LEU A 22 -7.976 -8.228 17.364 1.00 74.20 H new ATOM 0 HG LEU A 22 -6.051 -10.321 18.072 1.00 0.43 H new ATOM 0 HD11 LEU A 22 -6.714 -10.463 20.441 1.00 72.44 H new ATOM 0 HD12 LEU A 22 -5.808 -8.970 20.098 1.00 72.44 H new ATOM 0 HD13 LEU A 22 -7.577 -8.914 20.288 1.00 72.44 H new ATOM 0 HD21 LEU A 22 -8.123 -11.497 18.699 1.00 44.35 H new ATOM 0 HD22 LEU A 22 -9.041 -9.988 18.479 1.00 44.35 H new ATOM 0 HD23 LEU A 22 -8.247 -10.758 17.085 1.00 44.35 H new ATOM 325 N ASN A 23 -6.808 -9.030 14.241 1.00 50.34 N ATOM 326 CA ASN A 23 -7.573 -8.938 13.002 1.00 5.10 C ATOM 327 C ASN A 23 -8.560 -10.095 12.885 1.00 10.02 C ATOM 328 O ASN A 23 -8.186 -11.240 12.631 1.00 24.04 O ATOM 329 CB ASN A 23 -6.631 -8.933 11.796 1.00 2.32 C ATOM 330 CG ASN A 23 -7.240 -8.244 10.590 1.00 63.31 C ATOM 331 OD1 ASN A 23 -7.763 -8.898 9.687 1.00 44.52 O ATOM 332 ND2 ASN A 23 -7.174 -6.918 10.570 1.00 70.20 N ATOM 0 H ASN A 23 -6.208 -9.853 14.306 1.00 50.34 H new ATOM 0 HA ASN A 23 -8.135 -8.004 13.020 1.00 5.10 H new ATOM 0 HB2 ASN A 23 -5.702 -8.432 12.066 1.00 2.32 H new ATOM 0 HB3 ASN A 23 -6.375 -9.960 11.534 1.00 2.32 H new ATOM 0 HD21 ASN A 23 -7.566 -6.400 9.784 1.00 70.20 H new ATOM 0 HD22 ASN A 23 -6.731 -6.418 11.341 1.00 70.20 H new ATOM 339 N PRO A 24 -9.853 -9.791 13.074 1.00 3.10 N ATOM 340 CA PRO A 24 -10.921 -10.791 12.994 1.00 71.44 C ATOM 341 C PRO A 24 -11.145 -11.288 11.569 1.00 4.32 C ATOM 342 O PRO A 24 -11.920 -12.215 11.341 1.00 73.15 O ATOM 343 CB PRO A 24 -12.154 -10.035 13.496 1.00 24.30 C ATOM 344 CG PRO A 24 -11.858 -8.602 13.218 1.00 1.23 C ATOM 345 CD PRO A 24 -10.371 -8.447 13.380 1.00 41.11 C ATOM 0 HA PRO A 24 -10.686 -11.684 13.573 1.00 71.44 H new ATOM 0 HB2 PRO A 24 -13.056 -10.361 12.978 1.00 24.30 H new ATOM 0 HB3 PRO A 24 -12.318 -10.206 14.560 1.00 24.30 H new ATOM 0 HG2 PRO A 24 -12.172 -8.327 12.211 1.00 1.23 H new ATOM 0 HG3 PRO A 24 -12.396 -7.952 13.908 1.00 1.23 H new ATOM 0 HD2 PRO A 24 -9.969 -7.697 12.699 1.00 41.11 H new ATOM 0 HD3 PRO A 24 -10.107 -8.135 14.391 1.00 41.11 H new ATOM 353 N GLU A 25 -10.460 -10.664 10.616 1.00 65.13 N ATOM 354 CA GLU A 25 -10.585 -11.044 9.213 1.00 2.34 C ATOM 355 C GLU A 25 -9.786 -12.310 8.919 1.00 33.42 C ATOM 356 O GLU A 25 -10.294 -13.251 8.308 1.00 52.55 O ATOM 357 CB GLU A 25 -10.107 -9.905 8.309 1.00 34.33 C ATOM 358 CG GLU A 25 -11.104 -9.530 7.226 1.00 53.41 C ATOM 359 CD GLU A 25 -11.245 -10.604 6.165 1.00 53.10 C ATOM 360 OE1 GLU A 25 -10.270 -10.835 5.420 1.00 0.13 O ATOM 361 OE2 GLU A 25 -12.332 -11.214 6.080 1.00 2.11 O ATOM 0 H GLU A 25 -9.814 -9.894 10.789 1.00 65.13 H new ATOM 0 HA GLU A 25 -11.637 -11.243 9.009 1.00 2.34 H new ATOM 0 HB2 GLU A 25 -9.902 -9.027 8.922 1.00 34.33 H new ATOM 0 HB3 GLU A 25 -9.166 -10.194 7.841 1.00 34.33 H new ATOM 0 HG2 GLU A 25 -12.077 -9.345 7.681 1.00 53.41 H new ATOM 0 HG3 GLU A 25 -10.790 -8.598 6.755 1.00 53.41 H new ATOM 368 N LYS A 26 -8.533 -12.328 9.359 1.00 44.23 N ATOM 369 CA LYS A 26 -7.662 -13.478 9.144 1.00 10.44 C ATOM 370 C LYS A 26 -7.030 -13.934 10.456 1.00 54.32 C ATOM 371 O LYS A 26 -6.902 -15.130 10.711 1.00 64.31 O ATOM 372 CB LYS A 26 -6.568 -13.133 8.132 1.00 64.13 C ATOM 373 CG LYS A 26 -5.588 -12.084 8.628 1.00 1.01 C ATOM 374 CD LYS A 26 -4.576 -11.714 7.556 1.00 32.34 C ATOM 375 CE LYS A 26 -3.670 -12.888 7.217 1.00 51.32 C ATOM 376 NZ LYS A 26 -2.306 -12.439 6.821 1.00 75.12 N ATOM 0 H LYS A 26 -8.097 -11.559 9.867 1.00 44.23 H new ATOM 0 HA LYS A 26 -8.269 -14.293 8.750 1.00 10.44 H new ATOM 0 HB2 LYS A 26 -6.019 -14.040 7.880 1.00 64.13 H new ATOM 0 HB3 LYS A 26 -7.034 -12.777 7.213 1.00 64.13 H new ATOM 0 HG2 LYS A 26 -6.134 -11.193 8.937 1.00 1.01 H new ATOM 0 HG3 LYS A 26 -5.066 -12.460 9.508 1.00 1.01 H new ATOM 0 HD2 LYS A 26 -5.099 -11.385 6.658 1.00 32.34 H new ATOM 0 HD3 LYS A 26 -3.972 -10.874 7.899 1.00 32.34 H new ATOM 0 HE2 LYS A 26 -3.598 -13.552 8.078 1.00 51.32 H new ATOM 0 HE3 LYS A 26 -4.112 -13.466 6.405 1.00 51.32 H new ATOM 0 HZ1 LYS A 26 -1.719 -13.268 6.598 1.00 75.12 H new ATOM 0 HZ2 LYS A 26 -2.372 -11.826 5.984 1.00 75.12 H new ATOM 0 HZ3 LYS A 26 -1.874 -11.909 7.605 1.00 75.12 H new ATOM 390 N GLY A 27 -6.639 -12.971 11.286 1.00 71.15 N ATOM 391 CA GLY A 27 -6.027 -13.295 12.561 1.00 51.40 C ATOM 392 C GLY A 27 -4.989 -12.273 12.981 1.00 22.45 C ATOM 393 O GLY A 27 -4.727 -11.311 12.259 1.00 62.41 O ATOM 0 H GLY A 27 -6.735 -11.973 11.098 1.00 71.15 H new ATOM 0 HA2 GLY A 27 -6.801 -13.359 13.326 1.00 51.40 H new ATOM 0 HA3 GLY A 27 -5.560 -14.278 12.497 1.00 51.40 H new ATOM 397 N ILE A 28 -4.398 -12.481 14.153 1.00 23.02 N ATOM 398 CA ILE A 28 -3.383 -11.570 14.668 1.00 31.24 C ATOM 399 C ILE A 28 -2.319 -11.280 13.615 1.00 21.24 C ATOM 400 O ILE A 28 -1.769 -12.196 13.004 1.00 73.42 O ATOM 401 CB ILE A 28 -2.702 -12.140 15.927 1.00 51.31 C ATOM 402 CG1 ILE A 28 -1.524 -11.255 16.340 1.00 30.34 C ATOM 403 CG2 ILE A 28 -2.238 -13.567 15.678 1.00 31.10 C ATOM 404 CD1 ILE A 28 -0.194 -11.729 15.798 1.00 5.34 C ATOM 0 H ILE A 28 -4.604 -13.272 14.763 1.00 23.02 H new ATOM 0 HA ILE A 28 -3.894 -10.643 14.929 1.00 31.24 H new ATOM 0 HB ILE A 28 -3.427 -12.152 16.741 1.00 51.31 H new ATOM 0 HG12 ILE A 28 -1.706 -10.237 15.995 1.00 30.34 H new ATOM 0 HG13 ILE A 28 -1.472 -11.218 17.428 1.00 30.34 H new ATOM 0 HG21 ILE A 28 -1.759 -13.956 16.577 1.00 31.10 H new ATOM 0 HG22 ILE A 28 -3.096 -14.190 15.426 1.00 31.10 H new ATOM 0 HG23 ILE A 28 -1.526 -13.579 14.853 1.00 31.10 H new ATOM 0 HD11 ILE A 28 0.595 -11.055 16.130 1.00 5.34 H new ATOM 0 HD12 ILE A 28 0.010 -12.735 16.164 1.00 5.34 H new ATOM 0 HD13 ILE A 28 -0.228 -11.739 14.709 1.00 5.34 H new ATOM 416 N VAL A 29 -2.031 -9.999 13.410 1.00 53.23 N ATOM 417 CA VAL A 29 -1.030 -9.587 12.433 1.00 74.13 C ATOM 418 C VAL A 29 -0.166 -8.454 12.975 1.00 33.42 C ATOM 419 O VAL A 29 -0.631 -7.624 13.756 1.00 1.20 O ATOM 420 CB VAL A 29 -1.686 -9.132 11.115 1.00 20.32 C ATOM 421 CG1 VAL A 29 -0.625 -8.798 10.078 1.00 63.50 C ATOM 422 CG2 VAL A 29 -2.634 -10.202 10.595 1.00 63.50 C ATOM 0 H VAL A 29 -2.477 -9.228 13.908 1.00 53.23 H new ATOM 0 HA VAL A 29 -0.403 -10.457 12.237 1.00 74.13 H new ATOM 0 HB VAL A 29 -2.265 -8.230 11.310 1.00 20.32 H new ATOM 0 HG11 VAL A 29 -1.107 -8.479 9.154 1.00 63.50 H new ATOM 0 HG12 VAL A 29 0.010 -7.995 10.452 1.00 63.50 H new ATOM 0 HG13 VAL A 29 -0.016 -9.681 9.883 1.00 63.50 H new ATOM 0 HG21 VAL A 29 -3.088 -9.864 9.664 1.00 63.50 H new ATOM 0 HG22 VAL A 29 -2.080 -11.123 10.415 1.00 63.50 H new ATOM 0 HG23 VAL A 29 -3.414 -10.387 11.333 1.00 63.50 H new ATOM 432 N VAL A 30 1.095 -8.426 12.556 1.00 72.44 N ATOM 433 CA VAL A 30 2.025 -7.394 12.998 1.00 71.32 C ATOM 434 C VAL A 30 2.640 -6.663 11.810 1.00 62.52 C ATOM 435 O VAL A 30 3.176 -7.287 10.894 1.00 44.25 O ATOM 436 CB VAL A 30 3.153 -7.988 13.862 1.00 62.44 C ATOM 437 CG1 VAL A 30 3.876 -9.095 13.109 1.00 34.51 C ATOM 438 CG2 VAL A 30 4.126 -6.900 14.288 1.00 3.25 C ATOM 0 H VAL A 30 1.496 -9.107 11.911 1.00 72.44 H new ATOM 0 HA VAL A 30 1.452 -6.687 13.598 1.00 71.32 H new ATOM 0 HB VAL A 30 2.710 -8.420 14.759 1.00 62.44 H new ATOM 0 HG11 VAL A 30 4.670 -9.503 13.735 1.00 34.51 H new ATOM 0 HG12 VAL A 30 3.169 -9.886 12.858 1.00 34.51 H new ATOM 0 HG13 VAL A 30 4.308 -8.690 12.194 1.00 34.51 H new ATOM 0 HG21 VAL A 30 4.917 -7.337 14.898 1.00 3.25 H new ATOM 0 HG22 VAL A 30 4.564 -6.437 13.404 1.00 3.25 H new ATOM 0 HG23 VAL A 30 3.596 -6.145 14.868 1.00 3.25 H new ATOM 448 N VAL A 31 2.560 -5.337 11.832 1.00 50.21 N ATOM 449 CA VAL A 31 3.111 -4.520 10.757 1.00 15.43 C ATOM 450 C VAL A 31 3.590 -3.171 11.283 1.00 62.32 C ATOM 451 O VAL A 31 3.154 -2.714 12.340 1.00 65.01 O ATOM 452 CB VAL A 31 2.073 -4.284 9.643 1.00 23.52 C ATOM 453 CG1 VAL A 31 2.745 -3.731 8.396 1.00 2.41 C ATOM 454 CG2 VAL A 31 1.328 -5.573 9.330 1.00 54.25 C ATOM 0 H VAL A 31 2.119 -4.805 12.582 1.00 50.21 H new ATOM 0 HA VAL A 31 3.958 -5.068 10.345 1.00 15.43 H new ATOM 0 HB VAL A 31 1.349 -3.548 9.993 1.00 23.52 H new ATOM 0 HG11 VAL A 31 1.996 -3.571 7.620 1.00 2.41 H new ATOM 0 HG12 VAL A 31 3.230 -2.784 8.634 1.00 2.41 H new ATOM 0 HG13 VAL A 31 3.491 -4.441 8.039 1.00 2.41 H new ATOM 0 HG21 VAL A 31 0.599 -5.389 8.541 1.00 54.25 H new ATOM 0 HG22 VAL A 31 2.037 -6.332 8.999 1.00 54.25 H new ATOM 0 HG23 VAL A 31 0.814 -5.923 10.225 1.00 54.25 H new ATOM 464 N HIS A 32 4.490 -2.538 10.537 1.00 24.04 N ATOM 465 CA HIS A 32 5.029 -1.240 10.928 1.00 63.05 C ATOM 466 C HIS A 32 4.420 -0.123 10.085 1.00 65.43 C ATOM 467 O HIS A 32 4.052 -0.334 8.930 1.00 64.01 O ATOM 468 CB HIS A 32 6.551 -1.232 10.783 1.00 4.21 C ATOM 469 CG HIS A 32 7.032 -1.788 9.478 1.00 2.31 C ATOM 470 ND1 HIS A 32 7.324 -3.122 9.290 1.00 31.23 N ATOM 471 CD2 HIS A 32 7.270 -1.181 8.292 1.00 64.45 C ATOM 472 CE1 HIS A 32 7.722 -3.313 8.045 1.00 4.52 C ATOM 473 NE2 HIS A 32 7.698 -2.150 7.418 1.00 64.52 N ATOM 0 H HIS A 32 4.861 -2.902 9.659 1.00 24.04 H new ATOM 0 HA HIS A 32 4.770 -1.066 11.972 1.00 63.05 H new ATOM 0 HB2 HIS A 32 6.912 -0.209 10.888 1.00 4.21 H new ATOM 0 HB3 HIS A 32 6.988 -1.809 11.598 1.00 4.21 H new ATOM 0 HD1 HIS A 32 7.245 -3.849 10.002 1.00 31.23 H new ATOM 0 HD2 HIS A 32 7.146 -0.131 8.074 1.00 64.45 H new ATOM 0 HE1 HIS A 32 8.017 -4.258 7.613 1.00 4.52 H new ATOM 481 N GLY A 33 4.317 1.065 10.671 1.00 10.44 N ATOM 482 CA GLY A 33 3.751 2.197 9.960 1.00 23.12 C ATOM 483 C GLY A 33 2.416 2.632 10.531 1.00 3.13 C ATOM 484 O GLY A 33 1.603 1.800 10.931 1.00 61.12 O ATOM 0 H GLY A 33 4.615 1.265 11.626 1.00 10.44 H new ATOM 0 HA2 GLY A 33 4.449 3.033 10.000 1.00 23.12 H new ATOM 0 HA3 GLY A 33 3.625 1.936 8.909 1.00 23.12 H new ATOM 488 N GLY A 34 2.190 3.942 10.572 1.00 61.23 N ATOM 489 CA GLY A 34 0.944 4.463 11.102 1.00 51.33 C ATOM 490 C GLY A 34 -0.269 3.907 10.383 1.00 15.22 C ATOM 491 O GLY A 34 -1.348 3.794 10.967 1.00 60.25 O ATOM 0 H GLY A 34 2.848 4.651 10.248 1.00 61.23 H new ATOM 0 HA2 GLY A 34 0.875 4.223 12.163 1.00 51.33 H new ATOM 0 HA3 GLY A 34 0.944 5.550 11.021 1.00 51.33 H new ATOM 495 N CYS A 35 -0.095 3.561 9.112 1.00 32.22 N ATOM 496 CA CYS A 35 -1.185 3.016 8.311 1.00 23.44 C ATOM 497 C CYS A 35 -1.731 1.735 8.936 1.00 13.35 C ATOM 498 O CYS A 35 -2.941 1.577 9.095 1.00 54.15 O ATOM 499 CB CYS A 35 -0.707 2.736 6.885 1.00 2.21 C ATOM 500 SG CYS A 35 -0.950 4.127 5.734 1.00 73.33 S ATOM 0 H CYS A 35 0.791 3.648 8.614 1.00 32.22 H new ATOM 0 HA CYS A 35 -1.985 3.755 8.281 1.00 23.44 H new ATOM 0 HB2 CYS A 35 0.352 2.481 6.912 1.00 2.21 H new ATOM 0 HB3 CYS A 35 -1.235 1.864 6.501 1.00 2.21 H new ATOM 505 N ALA A 36 -0.830 0.825 9.290 1.00 33.40 N ATOM 506 CA ALA A 36 -1.221 -0.440 9.900 1.00 73.44 C ATOM 507 C ALA A 36 -1.897 -0.214 11.248 1.00 72.33 C ATOM 508 O ALA A 36 -2.725 -1.017 11.681 1.00 24.34 O ATOM 509 CB ALA A 36 -0.009 -1.346 10.060 1.00 11.10 C ATOM 0 H ALA A 36 0.176 0.940 9.165 1.00 33.40 H new ATOM 0 HA ALA A 36 -1.939 -0.926 9.240 1.00 73.44 H new ATOM 0 HB1 ALA A 36 -0.316 -2.287 10.517 1.00 11.10 H new ATOM 0 HB2 ALA A 36 0.429 -1.543 9.082 1.00 11.10 H new ATOM 0 HB3 ALA A 36 0.729 -0.858 10.696 1.00 11.10 H new ATOM 515 N LEU A 37 -1.540 0.882 11.907 1.00 41.21 N ATOM 516 CA LEU A 37 -2.112 1.214 13.207 1.00 22.23 C ATOM 517 C LEU A 37 -3.510 1.804 13.053 1.00 70.52 C ATOM 518 O LEU A 37 -4.463 1.341 13.680 1.00 24.41 O ATOM 519 CB LEU A 37 -1.208 2.202 13.947 1.00 71.20 C ATOM 520 CG LEU A 37 -1.609 2.531 15.385 1.00 13.13 C ATOM 521 CD1 LEU A 37 -0.483 2.183 16.347 1.00 74.15 C ATOM 522 CD2 LEU A 37 -1.985 4.000 15.511 1.00 11.30 C ATOM 0 H LEU A 37 -0.857 1.556 11.563 1.00 41.21 H new ATOM 0 HA LEU A 37 -2.188 0.295 13.788 1.00 22.23 H new ATOM 0 HB2 LEU A 37 -0.195 1.800 13.956 1.00 71.20 H new ATOM 0 HB3 LEU A 37 -1.177 3.131 13.378 1.00 71.20 H new ATOM 0 HG LEU A 37 -2.480 1.930 15.645 1.00 13.13 H new ATOM 0 HD11 LEU A 37 -0.787 2.424 17.366 1.00 74.15 H new ATOM 0 HD12 LEU A 37 -0.261 1.118 16.277 1.00 74.15 H new ATOM 0 HD13 LEU A 37 0.407 2.757 16.088 1.00 74.15 H new ATOM 0 HD21 LEU A 37 -2.268 4.216 16.541 1.00 11.30 H new ATOM 0 HD22 LEU A 37 -1.133 4.619 15.231 1.00 11.30 H new ATOM 0 HD23 LEU A 37 -2.824 4.219 14.851 1.00 11.30 H new ATOM 534 N SER A 38 -3.626 2.826 12.212 1.00 43.50 N ATOM 535 CA SER A 38 -4.907 3.481 11.976 1.00 74.31 C ATOM 536 C SER A 38 -5.931 2.489 11.431 1.00 12.34 C ATOM 537 O SER A 38 -7.037 2.367 11.959 1.00 2.12 O ATOM 538 CB SER A 38 -4.737 4.645 10.998 1.00 72.55 C ATOM 539 OG SER A 38 -4.656 5.881 11.685 1.00 21.01 O ATOM 0 H SER A 38 -2.848 3.219 11.682 1.00 43.50 H new ATOM 0 HA SER A 38 -5.271 3.867 12.928 1.00 74.31 H new ATOM 0 HB2 SER A 38 -3.835 4.496 10.404 1.00 72.55 H new ATOM 0 HB3 SER A 38 -5.577 4.666 10.303 1.00 72.55 H new ATOM 0 HG SER A 38 -4.546 6.608 11.038 1.00 21.01 H new ATOM 545 N LYS A 39 -5.555 1.782 10.371 1.00 0.41 N ATOM 546 CA LYS A 39 -6.438 0.800 9.753 1.00 23.14 C ATOM 547 C LYS A 39 -6.977 -0.177 10.793 1.00 25.24 C ATOM 548 O LYS A 39 -8.189 -0.333 10.943 1.00 24.32 O ATOM 549 CB LYS A 39 -5.695 0.035 8.656 1.00 25.20 C ATOM 550 CG LYS A 39 -5.551 0.815 7.361 1.00 42.21 C ATOM 551 CD LYS A 39 -4.366 0.327 6.544 1.00 2.55 C ATOM 552 CE LYS A 39 -4.760 -0.810 5.615 1.00 23.31 C ATOM 553 NZ LYS A 39 -3.581 -1.382 4.907 1.00 3.14 N ATOM 0 H LYS A 39 -4.644 1.871 9.921 1.00 0.41 H new ATOM 0 HA LYS A 39 -7.279 1.333 9.310 1.00 23.14 H new ATOM 0 HB2 LYS A 39 -4.704 -0.234 9.020 1.00 25.20 H new ATOM 0 HB3 LYS A 39 -6.224 -0.896 8.452 1.00 25.20 H new ATOM 0 HG2 LYS A 39 -6.464 0.718 6.773 1.00 42.21 H new ATOM 0 HG3 LYS A 39 -5.428 1.875 7.585 1.00 42.21 H new ATOM 0 HD2 LYS A 39 -3.961 1.153 5.959 1.00 2.55 H new ATOM 0 HD3 LYS A 39 -3.574 -0.007 7.214 1.00 2.55 H new ATOM 0 HE2 LYS A 39 -5.254 -1.594 6.189 1.00 23.31 H new ATOM 0 HE3 LYS A 39 -5.482 -0.448 4.883 1.00 23.31 H new ATOM 0 HZ1 LYS A 39 -3.852 -2.274 4.445 1.00 3.14 H new ATOM 0 HZ2 LYS A 39 -3.247 -0.708 4.189 1.00 3.14 H new ATOM 0 HZ3 LYS A 39 -2.820 -1.564 5.592 1.00 3.14 H new ATOM 567 N TYR A 40 -6.069 -0.831 11.510 1.00 72.21 N ATOM 568 CA TYR A 40 -6.454 -1.794 12.535 1.00 2.33 C ATOM 569 C TYR A 40 -7.179 -1.103 13.686 1.00 22.04 C ATOM 570 O TYR A 40 -7.920 -1.736 14.439 1.00 41.03 O ATOM 571 CB TYR A 40 -5.220 -2.529 13.063 1.00 55.04 C ATOM 572 CG TYR A 40 -4.729 -3.624 12.143 1.00 43.43 C ATOM 573 CD1 TYR A 40 -4.255 -3.329 10.870 1.00 12.54 C ATOM 574 CD2 TYR A 40 -4.737 -4.953 12.547 1.00 62.13 C ATOM 575 CE1 TYR A 40 -3.806 -4.326 10.026 1.00 2.45 C ATOM 576 CE2 TYR A 40 -4.288 -5.957 11.710 1.00 1.40 C ATOM 577 CZ TYR A 40 -3.824 -5.638 10.451 1.00 41.12 C ATOM 578 OH TYR A 40 -3.376 -6.634 9.614 1.00 43.23 O ATOM 0 H TYR A 40 -5.062 -0.712 11.400 1.00 72.21 H new ATOM 0 HA TYR A 40 -7.133 -2.516 12.083 1.00 2.33 H new ATOM 0 HB2 TYR A 40 -4.417 -1.809 13.218 1.00 55.04 H new ATOM 0 HB3 TYR A 40 -5.453 -2.961 14.036 1.00 55.04 H new ATOM 0 HD1 TYR A 40 -4.237 -2.302 10.535 1.00 12.54 H new ATOM 0 HD2 TYR A 40 -5.100 -5.206 13.532 1.00 62.13 H new ATOM 0 HE1 TYR A 40 -3.443 -4.080 9.039 1.00 2.45 H new ATOM 0 HE2 TYR A 40 -4.300 -6.985 12.040 1.00 1.40 H new ATOM 0 HH TYR A 40 -2.397 -6.664 9.636 1.00 43.23 H new ATOM 588 N LYS A 41 -6.960 0.201 13.817 1.00 22.02 N ATOM 589 CA LYS A 41 -7.592 0.981 14.874 1.00 12.31 C ATOM 590 C LYS A 41 -9.019 1.360 14.491 1.00 34.34 C ATOM 591 O LYS A 41 -9.864 1.594 15.357 1.00 44.44 O ATOM 592 CB LYS A 41 -6.778 2.245 15.161 1.00 63.24 C ATOM 593 CG LYS A 41 -5.691 2.045 16.203 1.00 70.42 C ATOM 594 CD LYS A 41 -6.140 2.519 17.575 1.00 71.13 C ATOM 595 CE LYS A 41 -5.021 3.241 18.309 1.00 42.43 C ATOM 596 NZ LYS A 41 -3.784 2.415 18.386 1.00 14.01 N ATOM 0 H LYS A 41 -6.349 0.740 13.204 1.00 22.02 H new ATOM 0 HA LYS A 41 -7.626 0.366 15.773 1.00 12.31 H new ATOM 0 HB2 LYS A 41 -6.321 2.591 14.234 1.00 63.24 H new ATOM 0 HB3 LYS A 41 -7.452 3.032 15.498 1.00 63.24 H new ATOM 0 HG2 LYS A 41 -5.422 0.990 16.252 1.00 70.42 H new ATOM 0 HG3 LYS A 41 -4.795 2.589 15.904 1.00 70.42 H new ATOM 0 HD2 LYS A 41 -6.996 3.185 17.469 1.00 71.13 H new ATOM 0 HD3 LYS A 41 -6.472 1.665 18.165 1.00 71.13 H new ATOM 0 HE2 LYS A 41 -4.800 4.180 17.801 1.00 42.43 H new ATOM 0 HE3 LYS A 41 -5.352 3.494 19.316 1.00 42.43 H new ATOM 0 HZ1 LYS A 41 -3.260 2.654 19.252 1.00 14.01 H new ATOM 0 HZ2 LYS A 41 -4.040 1.407 18.404 1.00 14.01 H new ATOM 0 HZ3 LYS A 41 -3.187 2.606 17.556 1.00 14.01 H new ATOM 610 N CYS A 42 -9.283 1.416 13.190 1.00 31.12 N ATOM 611 CA CYS A 42 -10.608 1.765 12.692 1.00 32.43 C ATOM 612 C CYS A 42 -11.578 0.598 12.863 1.00 4.51 C ATOM 613 O CYS A 42 -12.689 0.771 13.363 1.00 40.25 O ATOM 614 CB CYS A 42 -10.532 2.167 11.218 1.00 14.43 C ATOM 615 SG CYS A 42 -11.831 1.427 10.177 1.00 12.14 S ATOM 0 H CYS A 42 -8.596 1.224 12.461 1.00 31.12 H new ATOM 0 HA CYS A 42 -10.977 2.610 13.274 1.00 32.43 H new ATOM 0 HB2 CYS A 42 -10.597 3.253 11.145 1.00 14.43 H new ATOM 0 HB3 CYS A 42 -9.557 1.879 10.824 1.00 14.43 H new ATOM 620 N GLN A 43 -11.147 -0.587 12.445 1.00 74.51 N ATOM 621 CA GLN A 43 -11.977 -1.782 12.551 1.00 14.42 C ATOM 622 C GLN A 43 -12.320 -2.078 14.007 1.00 33.24 C ATOM 623 O GLN A 43 -13.466 -2.384 14.335 1.00 22.24 O ATOM 624 CB GLN A 43 -11.263 -2.982 11.928 1.00 21.24 C ATOM 625 CG GLN A 43 -9.786 -3.061 12.281 1.00 34.50 C ATOM 626 CD GLN A 43 -9.417 -4.367 12.957 1.00 31.20 C ATOM 627 OE1 GLN A 43 -9.492 -4.489 14.180 1.00 31.30 O ATOM 628 NE2 GLN A 43 -9.016 -5.353 12.163 1.00 44.44 N ATOM 0 H GLN A 43 -10.229 -0.746 12.030 1.00 74.51 H new ATOM 0 HA GLN A 43 -12.904 -1.599 12.008 1.00 14.42 H new ATOM 0 HB2 GLN A 43 -11.756 -3.898 12.255 1.00 21.24 H new ATOM 0 HB3 GLN A 43 -11.367 -2.934 10.844 1.00 21.24 H new ATOM 0 HG2 GLN A 43 -9.193 -2.945 11.374 1.00 34.50 H new ATOM 0 HG3 GLN A 43 -9.528 -2.230 12.938 1.00 34.50 H new ATOM 0 HE21 GLN A 43 -8.969 -5.208 11.154 1.00 44.44 H new ATOM 0 HE22 GLN A 43 -8.755 -6.255 12.562 1.00 44.44 H new ATOM 637 N ASN A 44 -11.319 -1.986 14.877 1.00 51.24 N ATOM 638 CA ASN A 44 -11.515 -2.245 16.298 1.00 22.43 C ATOM 639 C ASN A 44 -10.724 -1.254 17.146 1.00 2.13 C ATOM 640 O ASN A 44 -9.653 -1.563 17.670 1.00 13.22 O ATOM 641 CB ASN A 44 -11.093 -3.676 16.640 1.00 41.13 C ATOM 642 CG ASN A 44 -11.981 -4.713 15.981 1.00 74.50 C ATOM 643 OD1 ASN A 44 -11.496 -5.655 15.354 1.00 25.01 O ATOM 644 ND2 ASN A 44 -13.291 -4.545 16.120 1.00 12.14 N ATOM 0 H ASN A 44 -10.364 -1.734 14.622 1.00 51.24 H new ATOM 0 HA ASN A 44 -12.575 -2.122 16.521 1.00 22.43 H new ATOM 0 HB2 ASN A 44 -10.061 -3.833 16.326 1.00 41.13 H new ATOM 0 HB3 ASN A 44 -11.121 -3.812 17.721 1.00 41.13 H new ATOM 0 HD21 ASN A 44 -13.938 -5.211 15.699 1.00 12.14 H new ATOM 0 HD22 ASN A 44 -13.650 -3.750 16.648 1.00 12.14 H new ATOM 651 N PRO A 45 -11.262 -0.033 17.286 1.00 31.40 N ATOM 652 CA PRO A 45 -10.624 1.028 18.070 1.00 12.14 C ATOM 653 C PRO A 45 -10.650 0.738 19.567 1.00 0.12 C ATOM 654 O PRO A 45 -10.040 1.456 20.358 1.00 24.54 O ATOM 655 CB PRO A 45 -11.470 2.263 17.750 1.00 33.13 C ATOM 656 CG PRO A 45 -12.803 1.720 17.367 1.00 75.41 C ATOM 657 CD PRO A 45 -12.535 0.404 16.690 1.00 54.24 C ATOM 0 HA PRO A 45 -9.569 1.141 17.821 1.00 12.14 H new ATOM 0 HB2 PRO A 45 -11.545 2.926 18.612 1.00 33.13 H new ATOM 0 HB3 PRO A 45 -11.031 2.844 16.939 1.00 33.13 H new ATOM 0 HG2 PRO A 45 -13.436 1.586 18.244 1.00 75.41 H new ATOM 0 HG3 PRO A 45 -13.325 2.404 16.698 1.00 75.41 H new ATOM 0 HD2 PRO A 45 -13.334 -0.314 16.877 1.00 54.24 H new ATOM 0 HD3 PRO A 45 -12.455 0.517 15.609 1.00 54.24 H new ATOM 665 N ASN A 46 -11.360 -0.319 19.948 1.00 13.44 N ATOM 666 CA ASN A 46 -11.465 -0.703 21.351 1.00 33.23 C ATOM 667 C ASN A 46 -10.694 -1.992 21.621 1.00 14.22 C ATOM 668 O ASN A 46 -10.953 -2.689 22.603 1.00 51.20 O ATOM 669 CB ASN A 46 -12.933 -0.882 21.744 1.00 32.11 C ATOM 670 CG ASN A 46 -13.706 -1.707 20.733 1.00 22.54 C ATOM 671 OD1 ASN A 46 -13.706 -2.937 20.790 1.00 34.33 O ATOM 672 ND2 ASN A 46 -14.368 -1.033 19.801 1.00 13.42 N ATOM 0 H ASN A 46 -11.871 -0.924 19.305 1.00 13.44 H new ATOM 0 HA ASN A 46 -11.029 0.094 21.954 1.00 33.23 H new ATOM 0 HB2 ASN A 46 -12.989 -1.363 22.720 1.00 32.11 H new ATOM 0 HB3 ASN A 46 -13.401 0.097 21.844 1.00 32.11 H new ATOM 0 HD21 ASN A 46 -14.905 -1.535 19.094 1.00 13.42 H new ATOM 0 HD22 ASN A 46 -14.340 -0.013 19.792 1.00 13.42 H new ATOM 679 N HIS A 47 -9.746 -2.302 20.744 1.00 65.24 N ATOM 680 CA HIS A 47 -8.935 -3.507 20.888 1.00 54.45 C ATOM 681 C HIS A 47 -7.675 -3.220 21.699 1.00 54.02 C ATOM 682 O HIS A 47 -7.323 -2.063 21.926 1.00 21.23 O ATOM 683 CB HIS A 47 -8.556 -4.059 19.513 1.00 34.12 C ATOM 684 CG HIS A 47 -7.556 -3.216 18.784 1.00 70.22 C ATOM 685 ND1 HIS A 47 -7.301 -1.900 19.108 1.00 33.43 N ATOM 686 CD2 HIS A 47 -6.744 -3.509 17.742 1.00 64.14 C ATOM 687 CE1 HIS A 47 -6.377 -1.420 18.296 1.00 1.00 C ATOM 688 NE2 HIS A 47 -6.021 -2.376 17.457 1.00 33.43 N ATOM 0 H HIS A 47 -9.520 -1.736 19.926 1.00 65.24 H new ATOM 0 HA HIS A 47 -9.526 -4.252 21.420 1.00 54.45 H new ATOM 0 HB2 HIS A 47 -8.153 -5.065 19.633 1.00 34.12 H new ATOM 0 HB3 HIS A 47 -9.457 -4.147 18.905 1.00 34.12 H new ATOM 0 HD2 HIS A 47 -6.677 -4.457 17.230 1.00 64.14 H new ATOM 0 HE1 HIS A 47 -5.980 -0.416 18.315 1.00 1.00 H new ATOM 0 HE2 HIS A 47 -5.323 -2.288 16.718 1.00 33.43 H new ATOM 696 N GLU A 48 -7.002 -4.281 22.132 1.00 33.24 N ATOM 697 CA GLU A 48 -5.783 -4.142 22.920 1.00 62.13 C ATOM 698 C GLU A 48 -4.560 -4.555 22.106 1.00 62.21 C ATOM 699 O GLU A 48 -4.383 -5.730 21.781 1.00 55.42 O ATOM 700 CB GLU A 48 -5.872 -4.987 24.192 1.00 25.12 C ATOM 701 CG GLU A 48 -5.438 -4.247 25.446 1.00 4.30 C ATOM 702 CD GLU A 48 -5.645 -5.063 26.707 1.00 71.11 C ATOM 703 OE1 GLU A 48 -6.623 -5.838 26.759 1.00 50.24 O ATOM 704 OE2 GLU A 48 -4.829 -4.927 27.642 1.00 25.01 O ATOM 0 H GLU A 48 -7.280 -5.246 21.951 1.00 33.24 H new ATOM 0 HA GLU A 48 -5.677 -3.093 23.197 1.00 62.13 H new ATOM 0 HB2 GLU A 48 -6.899 -5.329 24.319 1.00 25.12 H new ATOM 0 HB3 GLU A 48 -5.252 -5.876 24.072 1.00 25.12 H new ATOM 0 HG2 GLU A 48 -4.385 -3.980 25.359 1.00 4.30 H new ATOM 0 HG3 GLU A 48 -5.998 -3.315 25.525 1.00 4.30 H new ATOM 711 N LYS A 49 -3.717 -3.581 21.779 1.00 33.11 N ATOM 712 CA LYS A 49 -2.510 -3.841 21.004 1.00 1.01 C ATOM 713 C LYS A 49 -1.579 -4.792 21.750 1.00 40.15 C ATOM 714 O LYS A 49 -0.991 -4.429 22.770 1.00 74.25 O ATOM 715 CB LYS A 49 -1.781 -2.530 20.702 1.00 52.34 C ATOM 716 CG LYS A 49 -0.555 -2.704 19.822 1.00 55.03 C ATOM 717 CD LYS A 49 0.123 -1.374 19.540 1.00 14.42 C ATOM 718 CE LYS A 49 1.002 -0.939 20.703 1.00 64.54 C ATOM 719 NZ LYS A 49 1.161 0.540 20.756 1.00 51.23 N ATOM 0 H LYS A 49 -3.848 -2.603 22.039 1.00 33.11 H new ATOM 0 HA LYS A 49 -2.805 -4.310 20.066 1.00 1.01 H new ATOM 0 HB2 LYS A 49 -2.473 -1.843 20.215 1.00 52.34 H new ATOM 0 HB3 LYS A 49 -1.481 -2.066 21.642 1.00 52.34 H new ATOM 0 HG2 LYS A 49 0.151 -3.377 20.309 1.00 55.03 H new ATOM 0 HG3 LYS A 49 -0.845 -3.172 18.881 1.00 55.03 H new ATOM 0 HD2 LYS A 49 0.727 -1.457 18.637 1.00 14.42 H new ATOM 0 HD3 LYS A 49 -0.633 -0.612 19.349 1.00 14.42 H new ATOM 0 HE2 LYS A 49 0.567 -1.291 21.638 1.00 64.54 H new ATOM 0 HE3 LYS A 49 1.982 -1.406 20.612 1.00 64.54 H new ATOM 0 HZ1 LYS A 49 1.766 0.795 21.562 1.00 51.23 H new ATOM 0 HZ2 LYS A 49 1.600 0.874 19.874 1.00 51.23 H new ATOM 0 HZ3 LYS A 49 0.228 0.986 20.869 1.00 51.23 H new ATOM 733 N LEU A 50 -1.448 -6.009 21.234 1.00 62.10 N ATOM 734 CA LEU A 50 -0.586 -7.012 21.850 1.00 34.33 C ATOM 735 C LEU A 50 0.859 -6.528 21.907 1.00 11.15 C ATOM 736 O LEU A 50 1.343 -5.878 20.982 1.00 5.44 O ATOM 737 CB LEU A 50 -0.665 -8.327 21.073 1.00 30.51 C ATOM 738 CG LEU A 50 -1.806 -9.269 21.461 1.00 62.02 C ATOM 739 CD1 LEU A 50 -1.683 -9.684 22.919 1.00 71.13 C ATOM 740 CD2 LEU A 50 -3.153 -8.609 21.204 1.00 63.12 C ATOM 0 H LEU A 50 -1.927 -6.325 20.391 1.00 62.10 H new ATOM 0 HA LEU A 50 -0.934 -7.178 22.869 1.00 34.33 H new ATOM 0 HB2 LEU A 50 -0.758 -8.094 20.012 1.00 30.51 H new ATOM 0 HB3 LEU A 50 0.278 -8.859 21.201 1.00 30.51 H new ATOM 0 HG LEU A 50 -1.739 -10.164 20.843 1.00 62.02 H new ATOM 0 HD11 LEU A 50 -2.503 -10.354 23.177 1.00 71.13 H new ATOM 0 HD12 LEU A 50 -0.734 -10.197 23.072 1.00 71.13 H new ATOM 0 HD13 LEU A 50 -1.724 -8.799 23.554 1.00 71.13 H new ATOM 0 HD21 LEU A 50 -3.953 -9.293 21.486 1.00 63.12 H new ATOM 0 HD22 LEU A 50 -3.230 -7.697 21.796 1.00 63.12 H new ATOM 0 HD23 LEU A 50 -3.242 -8.363 20.146 1.00 63.12 H new ATOM 752 N GLY A 51 1.544 -6.852 23.000 1.00 15.44 N ATOM 753 CA GLY A 51 2.927 -6.443 23.157 1.00 22.31 C ATOM 754 C GLY A 51 3.882 -7.621 23.166 1.00 52.33 C ATOM 755 O GLY A 51 4.043 -8.305 22.155 1.00 22.42 O ATOM 0 H GLY A 51 1.165 -7.390 23.779 1.00 15.44 H new ATOM 0 HA2 GLY A 51 3.197 -5.766 22.346 1.00 22.31 H new ATOM 0 HA3 GLY A 51 3.034 -5.885 24.087 1.00 22.31 H new ATOM 759 N TYR A 52 4.517 -7.856 24.308 1.00 24.50 N ATOM 760 CA TYR A 52 5.465 -8.957 24.443 1.00 55.23 C ATOM 761 C TYR A 52 4.735 -10.290 24.579 1.00 41.11 C ATOM 762 O TYR A 52 4.789 -10.937 25.625 1.00 31.50 O ATOM 763 CB TYR A 52 6.370 -8.732 25.655 1.00 64.34 C ATOM 764 CG TYR A 52 7.553 -7.835 25.368 1.00 1.15 C ATOM 765 CD1 TYR A 52 8.621 -8.283 24.602 1.00 63.43 C ATOM 766 CD2 TYR A 52 7.602 -6.538 25.864 1.00 12.25 C ATOM 767 CE1 TYR A 52 9.704 -7.467 24.339 1.00 62.14 C ATOM 768 CE2 TYR A 52 8.680 -5.714 25.605 1.00 0.12 C ATOM 769 CZ TYR A 52 9.729 -6.183 24.842 1.00 31.22 C ATOM 770 OH TYR A 52 10.805 -5.366 24.581 1.00 21.52 O ATOM 0 H TYR A 52 4.393 -7.300 25.154 1.00 24.50 H new ATOM 0 HA TYR A 52 6.077 -8.989 23.542 1.00 55.23 H new ATOM 0 HB2 TYR A 52 5.781 -8.296 26.462 1.00 64.34 H new ATOM 0 HB3 TYR A 52 6.733 -9.696 26.011 1.00 64.34 H new ATOM 0 HD1 TYR A 52 8.605 -9.287 24.205 1.00 63.43 H new ATOM 0 HD2 TYR A 52 6.783 -6.168 26.463 1.00 12.25 H new ATOM 0 HE1 TYR A 52 10.527 -7.832 23.743 1.00 62.14 H new ATOM 0 HE2 TYR A 52 8.701 -4.708 25.998 1.00 0.12 H new ATOM 0 HH TYR A 52 10.665 -4.495 25.007 1.00 21.52 H new ATOM 780 N THR A 53 4.053 -10.695 23.512 1.00 34.34 N ATOM 781 CA THR A 53 3.311 -11.950 23.511 1.00 64.21 C ATOM 782 C THR A 53 3.947 -12.963 22.565 1.00 55.32 C ATOM 783 O THR A 53 4.561 -12.592 21.564 1.00 25.04 O ATOM 784 CB THR A 53 1.842 -11.734 23.102 1.00 20.34 C ATOM 785 OG1 THR A 53 1.717 -10.525 22.345 1.00 34.43 O ATOM 786 CG2 THR A 53 0.944 -11.666 24.328 1.00 31.34 C ATOM 0 H THR A 53 3.999 -10.172 22.638 1.00 34.34 H new ATOM 0 HA THR A 53 3.343 -12.337 24.529 1.00 64.21 H new ATOM 0 HB THR A 53 1.530 -12.580 22.489 1.00 20.34 H new ATOM 0 HG1 THR A 53 2.278 -10.581 21.544 1.00 34.43 H new ATOM 0 HG21 THR A 53 -0.089 -11.513 24.015 1.00 31.34 H new ATOM 0 HG22 THR A 53 1.019 -12.599 24.886 1.00 31.34 H new ATOM 0 HG23 THR A 53 1.257 -10.837 24.963 1.00 31.34 H new ATOM 794 N HIS A 54 3.794 -14.243 22.887 1.00 75.44 N ATOM 795 CA HIS A 54 4.352 -15.310 22.063 1.00 34.45 C ATOM 796 C HIS A 54 3.805 -15.242 20.641 1.00 53.42 C ATOM 797 O HIS A 54 4.414 -15.761 19.706 1.00 20.15 O ATOM 798 CB HIS A 54 4.037 -16.675 22.678 1.00 41.32 C ATOM 799 CG HIS A 54 5.173 -17.254 23.464 1.00 51.22 C ATOM 800 ND1 HIS A 54 5.864 -16.544 24.423 1.00 14.31 N ATOM 801 CD2 HIS A 54 5.737 -18.484 23.430 1.00 51.14 C ATOM 802 CE1 HIS A 54 6.804 -17.311 24.944 1.00 63.34 C ATOM 803 NE2 HIS A 54 6.748 -18.494 24.358 1.00 23.03 N ATOM 0 H HIS A 54 3.289 -14.567 23.712 1.00 75.44 H new ATOM 0 HA HIS A 54 5.433 -15.177 22.024 1.00 34.45 H new ATOM 0 HB2 HIS A 54 3.167 -16.579 23.328 1.00 41.32 H new ATOM 0 HB3 HIS A 54 3.765 -17.369 21.882 1.00 41.32 H new ATOM 0 HD2 HIS A 54 5.446 -19.305 22.791 1.00 51.14 H new ATOM 0 HE1 HIS A 54 7.500 -17.021 25.717 1.00 63.34 H new ATOM 0 HE2 HIS A 54 7.357 -19.286 24.562 1.00 23.03 H new ATOM 811 N GLU A 55 2.652 -14.598 20.485 1.00 10.14 N ATOM 812 CA GLU A 55 2.023 -14.464 19.177 1.00 42.54 C ATOM 813 C GLU A 55 2.702 -13.371 18.356 1.00 4.54 C ATOM 814 O GLU A 55 2.504 -13.274 17.145 1.00 42.30 O ATOM 815 CB GLU A 55 0.534 -14.149 19.332 1.00 72.14 C ATOM 816 CG GLU A 55 0.256 -12.723 19.775 1.00 52.41 C ATOM 817 CD GLU A 55 -1.035 -12.597 20.561 1.00 24.13 C ATOM 818 OE1 GLU A 55 -2.108 -12.509 19.930 1.00 15.53 O ATOM 819 OE2 GLU A 55 -0.970 -12.588 21.809 1.00 41.24 O ATOM 0 H GLU A 55 2.135 -14.161 21.248 1.00 10.14 H new ATOM 0 HA GLU A 55 2.134 -15.412 18.651 1.00 42.54 H new ATOM 0 HB2 GLU A 55 0.032 -14.329 18.381 1.00 72.14 H new ATOM 0 HB3 GLU A 55 0.099 -14.837 20.057 1.00 72.14 H new ATOM 0 HG2 GLU A 55 1.085 -12.368 20.387 1.00 52.41 H new ATOM 0 HG3 GLU A 55 0.208 -12.077 18.898 1.00 52.41 H new ATOM 826 N CYS A 56 3.504 -12.549 19.026 1.00 51.34 N ATOM 827 CA CYS A 56 4.212 -11.461 18.361 1.00 23.43 C ATOM 828 C CYS A 56 5.572 -11.930 17.852 1.00 45.42 C ATOM 829 O CYS A 56 6.382 -11.127 17.388 1.00 74.25 O ATOM 830 CB CYS A 56 4.393 -10.282 19.319 1.00 55.11 C ATOM 831 SG CYS A 56 2.965 -9.152 19.384 1.00 32.43 S ATOM 0 H CYS A 56 3.680 -12.616 20.029 1.00 51.34 H new ATOM 0 HA CYS A 56 3.615 -11.139 17.508 1.00 23.43 H new ATOM 0 HB2 CYS A 56 4.584 -10.667 20.321 1.00 55.11 H new ATOM 0 HB3 CYS A 56 5.276 -9.717 19.021 1.00 55.11 H new ATOM 836 N GLU A 57 5.815 -13.233 17.943 1.00 65.45 N ATOM 837 CA GLU A 57 7.078 -13.808 17.491 1.00 15.22 C ATOM 838 C GLU A 57 7.374 -13.404 16.050 1.00 65.11 C ATOM 839 O GLU A 57 8.527 -13.175 15.684 1.00 12.21 O ATOM 840 CB GLU A 57 7.040 -15.333 17.608 1.00 51.02 C ATOM 841 CG GLU A 57 8.208 -15.913 18.388 1.00 51.31 C ATOM 842 CD GLU A 57 8.014 -17.378 18.725 1.00 63.53 C ATOM 843 OE1 GLU A 57 7.302 -18.071 17.968 1.00 62.41 O ATOM 844 OE2 GLU A 57 8.574 -17.833 19.744 1.00 10.54 O ATOM 0 H GLU A 57 5.155 -13.911 18.325 1.00 65.45 H new ATOM 0 HA GLU A 57 7.873 -13.422 18.129 1.00 15.22 H new ATOM 0 HB2 GLU A 57 6.109 -15.629 18.091 1.00 51.02 H new ATOM 0 HB3 GLU A 57 7.032 -15.766 16.608 1.00 51.02 H new ATOM 0 HG2 GLU A 57 9.122 -15.796 17.806 1.00 51.31 H new ATOM 0 HG3 GLU A 57 8.342 -15.347 19.310 1.00 51.31 H new ATOM 851 N GLU A 58 6.326 -13.320 15.237 1.00 70.10 N ATOM 852 CA GLU A 58 6.475 -12.946 13.836 1.00 52.34 C ATOM 853 C GLU A 58 6.904 -11.487 13.705 1.00 64.33 C ATOM 854 O GLU A 58 7.555 -11.106 12.732 1.00 11.33 O ATOM 855 CB GLU A 58 5.162 -13.172 13.082 1.00 4.21 C ATOM 856 CG GLU A 58 4.652 -14.601 13.164 1.00 12.51 C ATOM 857 CD GLU A 58 5.136 -15.460 12.013 1.00 60.15 C ATOM 858 OE1 GLU A 58 6.339 -15.392 11.686 1.00 63.31 O ATOM 859 OE2 GLU A 58 4.311 -16.201 11.438 1.00 13.02 O ATOM 0 H GLU A 58 5.365 -13.506 15.524 1.00 70.10 H new ATOM 0 HA GLU A 58 7.250 -13.576 13.399 1.00 52.34 H new ATOM 0 HB2 GLU A 58 4.403 -12.500 13.482 1.00 4.21 H new ATOM 0 HB3 GLU A 58 5.303 -12.905 12.035 1.00 4.21 H new ATOM 0 HG2 GLU A 58 4.976 -15.045 14.105 1.00 12.51 H new ATOM 0 HG3 GLU A 58 3.562 -14.594 13.174 1.00 12.51 H new ATOM 866 N ALA A 59 6.535 -10.677 14.691 1.00 31.02 N ATOM 867 CA ALA A 59 6.883 -9.261 14.688 1.00 74.52 C ATOM 868 C ALA A 59 8.394 -9.068 14.635 1.00 2.41 C ATOM 869 O ALA A 59 8.884 -8.081 14.084 1.00 72.43 O ATOM 870 CB ALA A 59 6.303 -8.573 15.914 1.00 13.33 C ATOM 0 H ALA A 59 5.995 -10.977 15.503 1.00 31.02 H new ATOM 0 HA ALA A 59 6.454 -8.808 13.794 1.00 74.52 H new ATOM 0 HB1 ALA A 59 6.571 -7.516 15.899 1.00 13.33 H new ATOM 0 HB2 ALA A 59 5.218 -8.673 15.908 1.00 13.33 H new ATOM 0 HB3 ALA A 59 6.705 -9.036 16.815 1.00 13.33 H new ATOM 876 N ILE A 60 9.128 -10.013 15.212 1.00 72.41 N ATOM 877 CA ILE A 60 10.584 -9.946 15.230 1.00 53.23 C ATOM 878 C ILE A 60 11.140 -9.710 13.830 1.00 41.43 C ATOM 879 O ILE A 60 12.020 -8.871 13.632 1.00 32.22 O ATOM 880 CB ILE A 60 11.200 -11.235 15.804 1.00 2.12 C ATOM 881 CG1 ILE A 60 10.690 -11.480 17.226 1.00 63.32 C ATOM 882 CG2 ILE A 60 12.719 -11.149 15.788 1.00 40.41 C ATOM 883 CD1 ILE A 60 11.029 -10.365 18.190 1.00 31.21 C ATOM 0 H ILE A 60 8.738 -10.835 15.674 1.00 72.41 H new ATOM 0 HA ILE A 60 10.854 -9.107 15.872 1.00 53.23 H new ATOM 0 HB ILE A 60 10.897 -12.075 15.179 1.00 2.12 H new ATOM 0 HG12 ILE A 60 9.608 -11.609 17.198 1.00 63.32 H new ATOM 0 HG13 ILE A 60 11.112 -12.413 17.599 1.00 63.32 H new ATOM 0 HG21 ILE A 60 13.140 -12.068 16.197 1.00 40.41 H new ATOM 0 HG22 ILE A 60 13.065 -11.016 14.763 1.00 40.41 H new ATOM 0 HG23 ILE A 60 13.042 -10.302 16.393 1.00 40.41 H new ATOM 0 HD11 ILE A 60 10.637 -10.606 19.178 1.00 31.21 H new ATOM 0 HD12 ILE A 60 12.111 -10.250 18.248 1.00 31.21 H new ATOM 0 HD13 ILE A 60 10.584 -9.434 17.840 1.00 31.21 H new ATOM 895 N LYS A 61 10.620 -10.454 12.859 1.00 3.52 N ATOM 896 CA LYS A 61 11.062 -10.324 11.476 1.00 73.35 C ATOM 897 C LYS A 61 10.329 -9.184 10.775 1.00 61.50 C ATOM 898 O LYS A 61 10.870 -8.551 9.870 1.00 53.42 O ATOM 899 CB LYS A 61 10.829 -11.635 10.720 1.00 42.30 C ATOM 900 CG LYS A 61 9.377 -12.078 10.703 1.00 15.25 C ATOM 901 CD LYS A 61 9.144 -13.189 9.693 1.00 12.41 C ATOM 902 CE LYS A 61 9.394 -14.559 10.304 1.00 74.01 C ATOM 903 NZ LYS A 61 10.795 -15.014 10.091 1.00 25.01 N ATOM 0 H LYS A 61 9.892 -11.153 13.005 1.00 3.52 H new ATOM 0 HA LYS A 61 12.128 -10.098 11.481 1.00 73.35 H new ATOM 0 HB2 LYS A 61 11.177 -11.519 9.693 1.00 42.30 H new ATOM 0 HB3 LYS A 61 11.434 -12.419 11.175 1.00 42.30 H new ATOM 0 HG2 LYS A 61 9.089 -12.422 11.696 1.00 15.25 H new ATOM 0 HG3 LYS A 61 8.739 -11.227 10.463 1.00 15.25 H new ATOM 0 HD2 LYS A 61 8.120 -13.136 9.322 1.00 12.41 H new ATOM 0 HD3 LYS A 61 9.802 -13.046 8.835 1.00 12.41 H new ATOM 0 HE2 LYS A 61 9.182 -14.524 11.373 1.00 74.01 H new ATOM 0 HE3 LYS A 61 8.707 -15.283 9.866 1.00 74.01 H new ATOM 0 HZ1 LYS A 61 10.849 -16.044 10.221 1.00 25.01 H new ATOM 0 HZ2 LYS A 61 11.096 -14.771 9.126 1.00 25.01 H new ATOM 0 HZ3 LYS A 61 11.420 -14.545 10.777 1.00 25.01 H new ATOM 917 N ASN A 62 9.096 -8.929 11.201 1.00 4.21 N ATOM 918 CA ASN A 62 8.290 -7.864 10.615 1.00 64.23 C ATOM 919 C ASN A 62 8.933 -6.501 10.853 1.00 62.21 C ATOM 920 O ASN A 62 8.784 -5.584 10.047 1.00 55.34 O ATOM 921 CB ASN A 62 6.877 -7.884 11.201 1.00 5.24 C ATOM 922 CG ASN A 62 5.806 -7.919 10.128 1.00 4.34 C ATOM 923 OD1 ASN A 62 5.136 -8.934 9.937 1.00 2.45 O ATOM 924 ND2 ASN A 62 5.641 -6.807 9.422 1.00 52.34 N ATOM 0 H ASN A 62 8.633 -9.445 11.949 1.00 4.21 H new ATOM 0 HA ASN A 62 8.232 -8.035 9.540 1.00 64.23 H new ATOM 0 HB2 ASN A 62 6.767 -8.754 11.848 1.00 5.24 H new ATOM 0 HB3 ASN A 62 6.733 -7.002 11.825 1.00 5.24 H new ATOM 0 HD21 ASN A 62 4.936 -6.770 8.686 1.00 52.34 H new ATOM 0 HD22 ASN A 62 6.220 -5.990 9.615 1.00 52.34 H new ATOM 931 N ALA A 63 9.650 -6.377 11.965 1.00 35.24 N ATOM 932 CA ALA A 63 10.317 -5.128 12.309 1.00 44.13 C ATOM 933 C ALA A 63 11.501 -4.866 11.384 1.00 61.12 C ATOM 934 O ALA A 63 12.019 -5.770 10.728 1.00 60.04 O ATOM 935 CB ALA A 63 10.775 -5.155 13.760 1.00 73.34 C ATOM 0 H ALA A 63 9.784 -7.127 12.643 1.00 35.24 H new ATOM 0 HA ALA A 63 9.601 -4.316 12.181 1.00 44.13 H new ATOM 0 HB1 ALA A 63 11.271 -4.215 14.002 1.00 73.34 H new ATOM 0 HB2 ALA A 63 9.911 -5.288 14.412 1.00 73.34 H new ATOM 0 HB3 ALA A 63 11.471 -5.981 13.907 1.00 73.34 H new ATOM 941 N PRO A 64 11.941 -3.600 11.328 1.00 72.11 N ATOM 942 CA PRO A 64 13.069 -3.190 10.486 1.00 74.21 C ATOM 943 C PRO A 64 14.399 -3.733 10.995 1.00 64.31 C ATOM 944 O PRO A 64 15.008 -3.162 11.900 1.00 63.23 O ATOM 945 CB PRO A 64 13.044 -1.663 10.579 1.00 52.51 C ATOM 946 CG PRO A 64 12.377 -1.373 11.879 1.00 5.15 C ATOM 947 CD PRO A 64 11.371 -2.471 12.083 1.00 60.42 C ATOM 0 HA PRO A 64 12.978 -3.570 9.469 1.00 74.21 H new ATOM 0 HB2 PRO A 64 14.052 -1.248 10.550 1.00 52.51 H new ATOM 0 HB3 PRO A 64 12.495 -1.225 9.746 1.00 52.51 H new ATOM 0 HG2 PRO A 64 13.102 -1.352 12.693 1.00 5.15 H new ATOM 0 HG3 PRO A 64 11.891 -0.397 11.859 1.00 5.15 H new ATOM 0 HD2 PRO A 64 11.250 -2.714 13.139 1.00 60.42 H new ATOM 0 HD3 PRO A 64 10.388 -2.191 11.705 1.00 60.42 H new ATOM 955 N ARG A 65 14.846 -4.839 10.408 1.00 55.12 N ATOM 956 CA ARG A 65 16.104 -5.459 10.803 1.00 64.21 C ATOM 957 C ARG A 65 17.287 -4.758 10.141 1.00 2.03 C ATOM 958 O ARG A 65 17.143 -4.056 9.140 1.00 4.44 O ATOM 959 CB ARG A 65 16.105 -6.943 10.432 1.00 71.23 C ATOM 960 CG ARG A 65 15.552 -7.844 11.524 1.00 71.44 C ATOM 961 CD ARG A 65 16.183 -9.227 11.477 1.00 33.32 C ATOM 962 NE ARG A 65 15.201 -10.267 11.181 1.00 32.11 N ATOM 963 CZ ARG A 65 14.767 -10.541 9.956 1.00 43.03 C ATOM 964 NH1 ARG A 65 15.227 -9.856 8.918 1.00 51.12 N ATOM 965 NH2 ARG A 65 13.872 -11.502 9.767 1.00 64.33 N ATOM 0 H ARG A 65 14.355 -5.324 9.657 1.00 55.12 H new ATOM 0 HA ARG A 65 16.204 -5.362 11.884 1.00 64.21 H new ATOM 0 HB2 ARG A 65 15.517 -7.082 9.525 1.00 71.23 H new ATOM 0 HB3 ARG A 65 17.125 -7.250 10.201 1.00 71.23 H new ATOM 0 HG2 ARG A 65 15.736 -7.392 12.498 1.00 71.44 H new ATOM 0 HG3 ARG A 65 14.471 -7.932 11.412 1.00 71.44 H new ATOM 0 HD2 ARG A 65 16.967 -9.242 10.720 1.00 33.32 H new ATOM 0 HD3 ARG A 65 16.660 -9.441 12.434 1.00 33.32 H new ATOM 0 HE ARG A 65 14.828 -10.813 11.958 1.00 32.11 H new ATOM 0 HH11 ARG A 65 15.916 -9.117 9.059 1.00 51.12 H new ATOM 0 HH12 ARG A 65 14.892 -10.068 7.978 1.00 51.12 H new ATOM 0 HH21 ARG A 65 13.516 -12.031 10.563 1.00 64.33 H new ATOM 0 HH22 ARG A 65 13.540 -11.711 8.826 1.00 64.33 H new ATOM 979 N PRO A 66 18.485 -4.951 10.713 1.00 62.43 N ATOM 980 CA PRO A 66 19.716 -4.346 10.195 1.00 30.23 C ATOM 981 C PRO A 66 20.144 -4.952 8.863 1.00 23.12 C ATOM 982 O PRO A 66 20.378 -6.157 8.765 1.00 54.33 O ATOM 983 CB PRO A 66 20.748 -4.658 11.281 1.00 25.34 C ATOM 984 CG PRO A 66 20.230 -5.880 11.957 1.00 32.42 C ATOM 985 CD PRO A 66 18.730 -5.776 11.908 1.00 65.24 C ATOM 0 HA PRO A 66 19.595 -3.281 9.996 1.00 30.23 H new ATOM 0 HB2 PRO A 66 21.735 -4.832 10.851 1.00 25.34 H new ATOM 0 HB3 PRO A 66 20.847 -3.830 11.982 1.00 25.34 H new ATOM 0 HG2 PRO A 66 20.575 -6.782 11.451 1.00 32.42 H new ATOM 0 HG3 PRO A 66 20.584 -5.936 12.986 1.00 32.42 H new ATOM 0 HD2 PRO A 66 18.262 -6.757 11.822 1.00 65.24 H new ATOM 0 HD3 PRO A 66 18.330 -5.309 12.808 1.00 65.24 H new TER 993 PRO A 66