USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 435 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 MET CE :methyl 180:sc= -1.66 (180deg=-1.36) USER MOD Set 1.2: A 20 MET CE :methyl -132:sc= -4.45! (180deg=-11.7!) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.634 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.32 USER MOD Single : A 7 GLN : amide:sc=-0.00204 X(o=-0.002,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.03! K(o=-1!,f=-2.2) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.9!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.795 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 100:sc= 0.201 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -3.06 K(o=-3.1,f=-2.3) USER MOD Single : A 46 GLN : amide:sc= -4.6! K(o=-4.6!,f=-3) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 177:sc= -1.4 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.845 -3.975 0.058 1.00 0.00 N ATOM 2 CA ALA A 1 -5.569 -3.145 -0.897 1.00 0.00 C ATOM 3 C ALA A 1 -6.913 -3.769 -1.259 1.00 0.00 C ATOM 4 O ALA A 1 -7.172 -4.933 -0.951 1.00 0.00 O ATOM 5 CB ALA A 1 -4.732 -2.930 -2.149 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.818 -3.498 0.982 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.326 -4.892 0.155 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.874 -4.128 -0.281 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.760 -2.179 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.285 -2.309 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.799 -2.434 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.512 -3.893 -2.610 1.00 0.00 H new ATOM 11 N THR A 2 -7.766 -2.988 -1.914 1.00 0.00 N ATOM 12 CA THR A 2 -9.084 -3.464 -2.315 1.00 0.00 C ATOM 13 C THR A 2 -9.209 -3.521 -3.833 1.00 0.00 C ATOM 14 O THR A 2 -8.386 -2.975 -4.569 1.00 0.00 O ATOM 15 CB THR A 2 -10.201 -2.565 -1.753 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.948 -1.981 -2.827 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.621 -1.465 -0.876 1.00 0.00 C ATOM 0 H THR A 2 -7.568 -2.023 -2.178 1.00 0.00 H new ATOM 0 HA THR A 2 -9.195 -4.468 -1.906 1.00 0.00 H new ATOM 0 HB THR A 2 -10.862 -3.183 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.657 -1.412 -2.461 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.429 -0.843 -0.491 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.078 -1.912 -0.043 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.940 -0.851 -1.465 1.00 0.00 H new ATOM 25 N PRO A 3 -10.263 -4.195 -4.317 1.00 0.00 N ATOM 26 CA PRO A 3 -10.521 -4.338 -5.753 1.00 0.00 C ATOM 27 C PRO A 3 -10.942 -3.023 -6.399 1.00 0.00 C ATOM 28 O PRO A 3 -10.766 -2.827 -7.601 1.00 0.00 O ATOM 29 CB PRO A 3 -11.667 -5.352 -5.808 1.00 0.00 C ATOM 30 CG PRO A 3 -12.355 -5.217 -4.494 1.00 0.00 C ATOM 31 CD PRO A 3 -11.284 -4.870 -3.498 1.00 0.00 C ATOM 0 HA PRO A 3 -9.631 -4.651 -6.298 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.345 -5.138 -6.634 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.293 -6.365 -5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.119 -4.440 -4.532 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.857 -6.145 -4.220 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.663 -4.218 -2.711 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.885 -5.760 -3.011 1.00 0.00 H new ATOM 39 N GLU A 4 -11.500 -2.123 -5.594 1.00 0.00 N ATOM 40 CA GLU A 4 -11.945 -0.827 -6.090 1.00 0.00 C ATOM 41 C GLU A 4 -10.756 0.086 -6.372 1.00 0.00 C ATOM 42 O GLU A 4 -10.674 0.703 -7.433 1.00 0.00 O ATOM 43 CB GLU A 4 -12.883 -0.164 -5.078 1.00 0.00 C ATOM 44 CG GLU A 4 -13.199 1.286 -5.401 1.00 0.00 C ATOM 45 CD GLU A 4 -14.688 1.541 -5.540 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.422 0.591 -5.884 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.118 2.689 -5.303 1.00 0.00 O ATOM 0 H GLU A 4 -11.654 -2.268 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.484 -0.990 -7.023 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.814 -0.729 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.431 -0.217 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.796 1.926 -4.616 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.698 1.566 -6.328 1.00 0.00 H new ATOM 54 N GLU A 5 -9.838 0.166 -5.414 1.00 0.00 N ATOM 55 CA GLU A 5 -8.654 1.005 -5.558 1.00 0.00 C ATOM 56 C GLU A 5 -7.657 0.376 -6.528 1.00 0.00 C ATOM 57 O GLU A 5 -6.935 1.078 -7.236 1.00 0.00 O ATOM 58 CB GLU A 5 -7.989 1.227 -4.198 1.00 0.00 C ATOM 59 CG GLU A 5 -8.798 2.106 -3.261 1.00 0.00 C ATOM 60 CD GLU A 5 -8.084 3.397 -2.909 1.00 0.00 C ATOM 61 OE1 GLU A 5 -7.757 4.165 -3.838 1.00 0.00 O ATOM 62 OE2 GLU A 5 -7.852 3.638 -1.706 1.00 0.00 O ATOM 0 H GLU A 5 -9.891 -0.340 -4.530 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.969 1.968 -5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.823 0.260 -3.722 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.009 1.680 -4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.756 2.340 -3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.014 1.554 -2.346 1.00 0.00 H new ATOM 69 N LEU A 6 -7.623 -0.952 -6.553 1.00 0.00 N ATOM 70 CA LEU A 6 -6.715 -1.677 -7.435 1.00 0.00 C ATOM 71 C LEU A 6 -7.080 -1.450 -8.899 1.00 0.00 C ATOM 72 O LEU A 6 -6.206 -1.249 -9.741 1.00 0.00 O ATOM 73 CB LEU A 6 -6.749 -3.173 -7.116 1.00 0.00 C ATOM 74 CG LEU A 6 -5.813 -3.643 -6.001 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.175 -5.053 -5.560 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.364 -3.580 -6.460 1.00 0.00 C ATOM 0 H LEU A 6 -8.213 -1.548 -5.973 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.707 -1.298 -7.268 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.769 -3.443 -6.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.505 -3.724 -8.024 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.931 -2.976 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.499 -5.371 -4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.200 -5.067 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.086 -5.733 -6.407 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.712 -3.918 -5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.229 -4.223 -7.330 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.111 -2.554 -6.725 1.00 0.00 H new ATOM 88 N GLN A 7 -8.376 -1.481 -9.192 1.00 0.00 N ATOM 89 CA GLN A 7 -8.855 -1.277 -10.554 1.00 0.00 C ATOM 90 C GLN A 7 -8.648 0.168 -10.993 1.00 0.00 C ATOM 91 O GLN A 7 -8.647 0.471 -12.186 1.00 0.00 O ATOM 92 CB GLN A 7 -10.337 -1.646 -10.656 1.00 0.00 C ATOM 93 CG GLN A 7 -10.666 -2.510 -11.863 1.00 0.00 C ATOM 94 CD GLN A 7 -10.584 -1.745 -13.169 1.00 0.00 C ATOM 95 OE1 GLN A 7 -9.752 -2.043 -14.025 1.00 0.00 O ATOM 96 NE2 GLN A 7 -11.451 -0.751 -13.328 1.00 0.00 N ATOM 0 H GLN A 7 -9.112 -1.645 -8.505 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.280 -1.924 -11.216 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.635 -2.173 -9.750 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.928 -0.732 -10.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.979 -3.355 -11.898 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.670 -2.920 -11.749 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.124 -0.539 -12.592 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.444 -0.200 -14.187 1.00 0.00 H new ATOM 105 N ALA A 8 -8.471 1.057 -10.022 1.00 0.00 N ATOM 106 CA ALA A 8 -8.261 2.471 -10.308 1.00 0.00 C ATOM 107 C ALA A 8 -6.808 2.746 -10.679 1.00 0.00 C ATOM 108 O ALA A 8 -6.399 3.898 -10.813 1.00 0.00 O ATOM 109 CB ALA A 8 -8.673 3.319 -9.113 1.00 0.00 C ATOM 0 H ALA A 8 -8.469 0.823 -9.029 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.884 2.740 -11.161 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.511 4.372 -9.341 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.728 3.153 -8.896 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.076 3.039 -8.245 1.00 0.00 H new ATOM 115 N MET A 9 -6.032 1.679 -10.841 1.00 0.00 N ATOM 116 CA MET A 9 -4.623 1.806 -11.196 1.00 0.00 C ATOM 117 C MET A 9 -4.141 0.576 -11.958 1.00 0.00 C ATOM 118 O MET A 9 -2.985 0.171 -11.834 1.00 0.00 O ATOM 119 CB MET A 9 -3.774 2.008 -9.940 1.00 0.00 C ATOM 120 CG MET A 9 -3.817 0.829 -8.981 1.00 0.00 C ATOM 121 SD MET A 9 -2.227 0.516 -8.193 1.00 0.00 S ATOM 122 CE MET A 9 -1.411 -0.462 -9.453 1.00 0.00 C ATOM 0 H MET A 9 -6.355 0.718 -10.732 1.00 0.00 H new ATOM 0 HA MET A 9 -4.515 2.677 -11.842 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.740 2.188 -10.235 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.117 2.902 -9.419 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.568 1.017 -8.213 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.132 -0.063 -9.522 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.412 -0.734 -9.112 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.989 -1.367 -9.643 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.335 0.119 -10.372 1.00 0.00 H new ATOM 132 N ASP A 10 -5.035 -0.015 -12.744 1.00 0.00 N ATOM 133 CA ASP A 10 -4.700 -1.200 -13.526 1.00 0.00 C ATOM 134 C ASP A 10 -4.320 -2.363 -12.615 1.00 0.00 C ATOM 135 O ASP A 10 -3.864 -3.406 -13.081 1.00 0.00 O ATOM 136 CB ASP A 10 -3.551 -0.894 -14.488 1.00 0.00 C ATOM 137 CG ASP A 10 -3.878 0.239 -15.439 1.00 0.00 C ATOM 138 OD1 ASP A 10 -5.066 0.619 -15.524 1.00 0.00 O ATOM 139 OD2 ASP A 10 -2.949 0.748 -16.099 1.00 0.00 O ATOM 0 H ASP A 10 -5.996 0.307 -12.856 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.580 -1.486 -14.102 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.660 -0.638 -13.915 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.314 -1.789 -15.062 1.00 0.00 H new ATOM 144 N ASN A 11 -4.512 -2.175 -11.313 1.00 0.00 N ATOM 145 CA ASN A 11 -4.189 -3.209 -10.336 1.00 0.00 C ATOM 146 C ASN A 11 -2.963 -4.006 -10.773 1.00 0.00 C ATOM 147 O ASN A 11 -2.891 -5.217 -10.564 1.00 0.00 O ATOM 148 CB ASN A 11 -5.380 -4.149 -10.143 1.00 0.00 C ATOM 149 CG ASN A 11 -5.530 -5.134 -11.287 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.073 -4.802 -12.339 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.048 -6.354 -11.082 1.00 0.00 N ATOM 0 H ASN A 11 -4.889 -1.317 -10.910 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.964 -2.720 -9.388 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.259 -4.697 -9.209 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.293 -3.561 -10.052 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.120 -7.061 -11.814 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.605 -6.585 -10.193 1.00 0.00 H new ATOM 158 N VAL A 12 -2.002 -3.318 -11.380 1.00 0.00 N ATOM 159 CA VAL A 12 -0.778 -3.960 -11.844 1.00 0.00 C ATOM 160 C VAL A 12 0.446 -3.390 -11.136 1.00 0.00 C ATOM 161 O VAL A 12 0.662 -2.178 -11.126 1.00 0.00 O ATOM 162 CB VAL A 12 -0.600 -3.794 -13.366 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.866 -3.915 -13.748 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.441 -4.818 -14.114 1.00 0.00 C ATOM 0 H VAL A 12 -2.047 -2.315 -11.562 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.869 -5.020 -11.608 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.943 -2.799 -13.649 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.972 -3.795 -14.826 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.440 -3.141 -13.239 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.239 -4.896 -13.454 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.304 -4.687 -15.187 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.130 -5.823 -13.828 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.492 -4.679 -13.863 1.00 0.00 H new ATOM 174 N CYS A 13 1.244 -4.272 -10.544 1.00 0.00 N ATOM 175 CA CYS A 13 2.448 -3.858 -9.833 1.00 0.00 C ATOM 176 C CYS A 13 3.506 -3.346 -10.806 1.00 0.00 C ATOM 177 O CYS A 13 4.006 -4.096 -11.646 1.00 0.00 O ATOM 178 CB CYS A 13 3.010 -5.024 -9.018 1.00 0.00 C ATOM 179 SG CYS A 13 4.544 -4.631 -8.117 1.00 0.00 S ATOM 0 H CYS A 13 1.079 -5.279 -10.542 1.00 0.00 H new ATOM 0 HA CYS A 13 2.179 -3.047 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.255 -5.351 -8.303 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.199 -5.863 -9.687 1.00 0.00 H new ATOM 184 N ILE A 14 3.842 -2.067 -10.685 1.00 0.00 N ATOM 185 CA ILE A 14 4.842 -1.456 -11.554 1.00 0.00 C ATOM 186 C ILE A 14 6.216 -2.084 -11.337 1.00 0.00 C ATOM 187 O ILE A 14 6.910 -2.425 -12.294 1.00 0.00 O ATOM 188 CB ILE A 14 4.942 0.062 -11.316 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.513 0.758 -12.552 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.800 0.352 -10.093 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.816 0.159 -13.034 1.00 0.00 C ATOM 0 H ILE A 14 3.438 -1.434 -9.995 1.00 0.00 H new ATOM 0 HA ILE A 14 4.520 -1.635 -12.580 1.00 0.00 H new ATOM 0 HB ILE A 14 3.941 0.452 -11.133 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.780 0.710 -13.357 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.669 1.813 -12.326 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.861 1.429 -9.938 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.353 -0.116 -9.216 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.802 -0.049 -10.248 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.163 0.702 -13.913 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.564 0.232 -12.244 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.661 -0.889 -13.292 1.00 0.00 H new ATOM 203 N ILE A 15 6.598 -2.234 -10.074 1.00 0.00 N ATOM 204 CA ILE A 15 7.886 -2.825 -9.733 1.00 0.00 C ATOM 205 C ILE A 15 8.281 -3.903 -10.735 1.00 0.00 C ATOM 206 O ILE A 15 9.367 -3.863 -11.314 1.00 0.00 O ATOM 207 CB ILE A 15 7.869 -3.436 -8.319 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.557 -2.358 -7.278 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.201 -4.104 -8.015 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.858 -2.892 -6.048 1.00 0.00 C ATOM 0 H ILE A 15 6.035 -1.955 -9.271 1.00 0.00 H new ATOM 0 HA ILE A 15 8.619 -2.019 -9.763 1.00 0.00 H new ATOM 0 HB ILE A 15 7.087 -4.194 -8.276 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.487 -1.875 -6.977 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.933 -1.591 -7.737 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.173 -4.531 -7.012 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.385 -4.895 -8.742 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.000 -3.365 -8.073 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.668 -2.074 -5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.912 -3.350 -6.337 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.490 -3.638 -5.566 1.00 0.00 H new ATOM 222 N CYS A 16 7.389 -4.867 -10.939 1.00 0.00 N ATOM 223 CA CYS A 16 7.642 -5.958 -11.873 1.00 0.00 C ATOM 224 C CYS A 16 6.724 -5.857 -13.088 1.00 0.00 C ATOM 225 O CYS A 16 6.821 -6.654 -14.021 1.00 0.00 O ATOM 226 CB CYS A 16 7.443 -7.308 -11.182 1.00 0.00 C ATOM 227 SG CYS A 16 5.785 -7.537 -10.462 1.00 0.00 S ATOM 0 H CYS A 16 6.484 -4.915 -10.470 1.00 0.00 H new ATOM 0 HA CYS A 16 8.675 -5.880 -12.211 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.627 -8.104 -11.903 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.188 -7.414 -10.393 1.00 0.00 H new ATOM 232 N ARG A 17 5.834 -4.871 -13.069 1.00 0.00 N ATOM 233 CA ARG A 17 4.897 -4.665 -14.168 1.00 0.00 C ATOM 234 C ARG A 17 4.219 -5.977 -14.556 1.00 0.00 C ATOM 235 O ARG A 17 4.381 -6.461 -15.676 1.00 0.00 O ATOM 236 CB ARG A 17 5.621 -4.075 -15.379 1.00 0.00 C ATOM 237 CG ARG A 17 5.900 -2.586 -15.255 1.00 0.00 C ATOM 238 CD ARG A 17 5.772 -1.881 -16.596 1.00 0.00 C ATOM 239 NE ARG A 17 6.892 -0.977 -16.849 1.00 0.00 N ATOM 240 CZ ARG A 17 8.086 -1.385 -17.263 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.315 -2.674 -17.470 1.00 0.00 N ATOM 242 NH2 ARG A 17 9.055 -0.502 -17.471 1.00 0.00 N ATOM 0 H ARG A 17 5.741 -4.202 -12.305 1.00 0.00 H new ATOM 0 HA ARG A 17 4.131 -3.964 -13.834 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.564 -4.602 -15.520 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.021 -4.251 -16.272 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.205 -2.143 -14.542 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.904 -2.435 -14.858 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.719 -2.624 -17.392 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.839 -1.318 -16.622 1.00 0.00 H new ATOM 0 HE ARG A 17 6.749 0.022 -16.699 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.573 -3.356 -17.311 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.233 -2.984 -17.788 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.883 0.491 -17.313 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.972 -0.816 -17.789 1.00 0.00 H new ATOM 256 N GLU A 18 3.461 -6.543 -13.625 1.00 0.00 N ATOM 257 CA GLU A 18 2.759 -7.799 -13.870 1.00 0.00 C ATOM 258 C GLU A 18 1.263 -7.644 -13.618 1.00 0.00 C ATOM 259 O GLU A 18 0.515 -7.223 -14.501 1.00 0.00 O ATOM 260 CB GLU A 18 3.325 -8.907 -12.980 1.00 0.00 C ATOM 261 CG GLU A 18 4.648 -9.467 -13.474 1.00 0.00 C ATOM 262 CD GLU A 18 4.545 -10.072 -14.861 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.980 -9.413 -15.828 1.00 0.00 O ATOM 264 OE2 GLU A 18 4.031 -11.204 -14.977 1.00 0.00 O ATOM 0 H GLU A 18 3.316 -6.153 -12.694 1.00 0.00 H new ATOM 0 HA GLU A 18 2.908 -8.071 -14.915 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.459 -8.518 -11.971 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.598 -9.717 -12.916 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.394 -8.672 -13.483 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.000 -10.226 -12.776 1.00 0.00 H new ATOM 271 N GLU A 19 0.833 -7.987 -12.408 1.00 0.00 N ATOM 272 CA GLU A 19 -0.574 -7.888 -12.040 1.00 0.00 C ATOM 273 C GLU A 19 -0.761 -8.095 -10.541 1.00 0.00 C ATOM 274 O GLU A 19 0.031 -8.780 -9.895 1.00 0.00 O ATOM 275 CB GLU A 19 -1.400 -8.916 -12.816 1.00 0.00 C ATOM 276 CG GLU A 19 -2.694 -8.356 -13.384 1.00 0.00 C ATOM 277 CD GLU A 19 -3.166 -9.110 -14.611 1.00 0.00 C ATOM 278 OE1 GLU A 19 -3.191 -10.357 -14.568 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.511 -8.453 -15.616 1.00 0.00 O ATOM 0 H GLU A 19 1.439 -8.336 -11.666 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.920 -6.887 -12.296 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.797 -9.312 -13.633 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.634 -9.753 -12.158 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.469 -8.394 -12.618 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.550 -7.306 -13.640 1.00 0.00 H new ATOM 286 N MET A 20 -1.815 -7.497 -9.993 1.00 0.00 N ATOM 287 CA MET A 20 -2.107 -7.616 -8.570 1.00 0.00 C ATOM 288 C MET A 20 -3.553 -8.047 -8.344 1.00 0.00 C ATOM 289 O MET A 20 -4.479 -7.254 -8.508 1.00 0.00 O ATOM 290 CB MET A 20 -1.843 -6.287 -7.860 1.00 0.00 C ATOM 291 CG MET A 20 -0.391 -6.094 -7.450 1.00 0.00 C ATOM 292 SD MET A 20 -0.059 -4.435 -6.831 1.00 0.00 S ATOM 293 CE MET A 20 -0.552 -3.442 -8.238 1.00 0.00 C ATOM 0 H MET A 20 -2.480 -6.925 -10.514 1.00 0.00 H new ATOM 0 HA MET A 20 -1.450 -8.380 -8.154 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.138 -5.469 -8.517 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.473 -6.227 -6.973 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.135 -6.823 -6.681 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.254 -6.294 -8.306 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.224 -2.708 -8.455 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.696 -4.086 -9.106 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.485 -2.926 -8.010 1.00 0.00 H new ATOM 303 N VAL A 21 -3.739 -9.309 -7.970 1.00 0.00 N ATOM 304 CA VAL A 21 -5.071 -9.844 -7.723 1.00 0.00 C ATOM 305 C VAL A 21 -5.342 -9.976 -6.228 1.00 0.00 C ATOM 306 O VAL A 21 -6.494 -10.058 -5.799 1.00 0.00 O ATOM 307 CB VAL A 21 -5.256 -11.221 -8.390 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.555 -11.060 -9.872 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.023 -12.085 -8.177 1.00 0.00 C ATOM 0 H VAL A 21 -2.983 -9.980 -7.832 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.780 -9.139 -8.158 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.106 -11.720 -7.925 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.683 -12.043 -10.326 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.470 -10.481 -9.998 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.727 -10.541 -10.356 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.171 -13.054 -8.654 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.154 -11.593 -8.615 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.859 -12.228 -7.109 1.00 0.00 H new ATOM 319 N THR A 22 -4.273 -9.995 -5.438 1.00 0.00 N ATOM 320 CA THR A 22 -4.395 -10.117 -3.991 1.00 0.00 C ATOM 321 C THR A 22 -3.024 -10.199 -3.329 1.00 0.00 C ATOM 322 O THR A 22 -2.044 -10.599 -3.957 1.00 0.00 O ATOM 323 CB THR A 22 -5.217 -11.359 -3.598 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.204 -11.526 -2.177 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.662 -12.609 -4.267 1.00 0.00 C ATOM 0 H THR A 22 -3.313 -9.927 -5.776 1.00 0.00 H new ATOM 0 HA THR A 22 -4.912 -9.223 -3.642 1.00 0.00 H new ATOM 0 HB THR A 22 -6.243 -11.210 -3.936 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.730 -12.317 -1.936 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.258 -13.473 -3.975 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.702 -12.490 -5.350 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.628 -12.760 -3.956 1.00 0.00 H new ATOM 333 N GLY A 23 -2.962 -9.820 -2.057 1.00 0.00 N ATOM 334 CA GLY A 23 -1.706 -9.860 -1.331 1.00 0.00 C ATOM 335 C GLY A 23 -0.824 -8.665 -1.634 1.00 0.00 C ATOM 336 O GLY A 23 0.340 -8.822 -2.002 1.00 0.00 O ATOM 0 H GLY A 23 -3.759 -9.486 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.909 -9.896 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.172 -10.776 -1.585 1.00 0.00 H new ATOM 340 N ALA A 24 -1.378 -7.467 -1.479 1.00 0.00 N ATOM 341 CA ALA A 24 -0.633 -6.241 -1.739 1.00 0.00 C ATOM 342 C ALA A 24 -1.081 -5.120 -0.806 1.00 0.00 C ATOM 343 O ALA A 24 -2.167 -5.173 -0.231 1.00 0.00 O ATOM 344 CB ALA A 24 -0.799 -5.820 -3.191 1.00 0.00 C ATOM 0 H ALA A 24 -2.340 -7.319 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 24 0.422 -6.438 -1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.237 -4.903 -3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.425 -6.609 -3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.854 -5.646 -3.401 1.00 0.00 H new ATOM 350 N LYS A 25 -0.235 -4.105 -0.662 1.00 0.00 N ATOM 351 CA LYS A 25 -0.543 -2.970 0.200 1.00 0.00 C ATOM 352 C LYS A 25 -0.815 -1.717 -0.627 1.00 0.00 C ATOM 353 O LYS A 25 -0.777 -1.753 -1.857 1.00 0.00 O ATOM 354 CB LYS A 25 0.612 -2.712 1.171 1.00 0.00 C ATOM 355 CG LYS A 25 1.268 -3.981 1.685 1.00 0.00 C ATOM 356 CD LYS A 25 0.313 -4.797 2.540 1.00 0.00 C ATOM 357 CE LYS A 25 0.830 -4.951 3.962 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.281 -5.060 4.948 1.00 0.00 N ATOM 0 H LYS A 25 0.669 -4.045 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.441 -3.211 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.364 -2.100 0.673 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.241 -2.135 2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.608 -4.583 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.151 -3.724 2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.664 -4.314 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.174 -5.782 2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.460 -5.838 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.457 -4.096 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.113 -5.164 5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.868 -4.202 4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.865 -5.890 4.722 1.00 0.00 H new ATOM 372 N ARG A 26 -1.086 -0.610 0.056 1.00 0.00 N ATOM 373 CA ARG A 26 -1.363 0.653 -0.616 1.00 0.00 C ATOM 374 C ARG A 26 -0.510 1.777 -0.035 1.00 0.00 C ATOM 375 O ARG A 26 -0.401 1.923 1.184 1.00 0.00 O ATOM 376 CB ARG A 26 -2.847 1.008 -0.489 1.00 0.00 C ATOM 377 CG ARG A 26 -3.216 2.326 -1.150 1.00 0.00 C ATOM 378 CD ARG A 26 -4.717 2.567 -1.112 1.00 0.00 C ATOM 379 NE ARG A 26 -5.165 3.032 0.198 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.458 2.217 1.205 1.00 0.00 C ATOM 381 NH1 ARG A 26 -5.351 0.904 1.054 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.858 2.715 2.368 1.00 0.00 N ATOM 0 H ARG A 26 -1.120 -0.562 1.074 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.112 0.537 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.442 0.210 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.112 1.054 0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.702 3.144 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.873 2.324 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.985 3.304 -1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.239 1.644 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.258 4.037 0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.043 0.517 0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.577 0.281 1.830 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.941 3.724 2.489 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.083 2.088 3.141 1.00 0.00 H new ATOM 396 N LEU A 27 0.095 2.569 -0.914 1.00 0.00 N ATOM 397 CA LEU A 27 0.939 3.679 -0.489 1.00 0.00 C ATOM 398 C LEU A 27 0.111 4.941 -0.268 1.00 0.00 C ATOM 399 O LEU A 27 -0.949 5.130 -0.867 1.00 0.00 O ATOM 400 CB LEU A 27 2.027 3.946 -1.531 1.00 0.00 C ATOM 401 CG LEU A 27 3.149 2.909 -1.611 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.143 3.283 -2.699 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.849 2.776 -0.267 1.00 0.00 C ATOM 0 H LEU A 27 0.016 2.462 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 27 1.408 3.405 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.554 4.017 -2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.472 4.918 -1.321 1.00 0.00 H new ATOM 0 HG LEU A 27 2.710 1.944 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.934 2.535 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.631 3.325 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.577 4.258 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.644 2.034 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.276 3.738 0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.129 2.461 0.488 1.00 0.00 H new ATOM 415 N PRO A 28 0.604 5.828 0.610 1.00 0.00 N ATOM 416 CA PRO A 28 -0.074 7.087 0.927 1.00 0.00 C ATOM 417 C PRO A 28 -0.040 8.073 -0.236 1.00 0.00 C ATOM 418 O PRO A 28 -0.520 9.201 -0.121 1.00 0.00 O ATOM 419 CB PRO A 28 0.726 7.632 2.113 1.00 0.00 C ATOM 420 CG PRO A 28 2.079 7.026 1.966 1.00 0.00 C ATOM 421 CD PRO A 28 1.861 5.668 1.359 1.00 0.00 C ATOM 0 HA PRO A 28 -1.132 6.937 1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.775 8.721 2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.268 7.353 3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.715 7.641 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.578 6.946 2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.685 5.383 0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.778 4.895 2.123 1.00 0.00 H new ATOM 429 N CYS A 29 0.527 7.640 -1.356 1.00 0.00 N ATOM 430 CA CYS A 29 0.623 8.483 -2.541 1.00 0.00 C ATOM 431 C CYS A 29 -0.367 8.033 -3.611 1.00 0.00 C ATOM 432 O CYS A 29 -0.425 8.607 -4.698 1.00 0.00 O ATOM 433 CB CYS A 29 2.047 8.451 -3.102 1.00 0.00 C ATOM 434 SG CYS A 29 2.764 6.780 -3.214 1.00 0.00 S ATOM 0 H CYS A 29 0.928 6.709 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 29 0.377 9.504 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.045 8.901 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.688 9.069 -2.473 1.00 0.00 H new ATOM 439 N ASN A 30 -1.144 7.004 -3.294 1.00 0.00 N ATOM 440 CA ASN A 30 -2.132 6.476 -4.228 1.00 0.00 C ATOM 441 C ASN A 30 -1.486 5.511 -5.217 1.00 0.00 C ATOM 442 O ASN A 30 -1.698 5.609 -6.426 1.00 0.00 O ATOM 443 CB ASN A 30 -2.812 7.619 -4.984 1.00 0.00 C ATOM 444 CG ASN A 30 -4.260 7.314 -5.315 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.747 6.212 -5.061 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.955 8.291 -5.886 1.00 0.00 N ATOM 0 H ASN A 30 -1.109 6.519 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.882 5.932 -3.654 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.763 8.527 -4.384 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.265 7.817 -5.906 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.934 8.144 -6.133 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.510 9.189 -6.078 1.00 0.00 H new ATOM 453 N HIS A 31 -0.695 4.578 -4.694 1.00 0.00 N ATOM 454 CA HIS A 31 -0.018 3.594 -5.532 1.00 0.00 C ATOM 455 C HIS A 31 0.133 2.267 -4.795 1.00 0.00 C ATOM 456 O HIS A 31 0.756 2.201 -3.736 1.00 0.00 O ATOM 457 CB HIS A 31 1.355 4.114 -5.956 1.00 0.00 C ATOM 458 CG HIS A 31 1.294 5.352 -6.797 1.00 0.00 C ATOM 459 ND1 HIS A 31 1.945 6.521 -6.464 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.655 5.598 -7.964 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.708 7.433 -7.389 1.00 0.00 C ATOM 462 NE2 HIS A 31 0.927 6.899 -8.311 1.00 0.00 N ATOM 0 H HIS A 31 -0.508 4.483 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.626 3.429 -6.421 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.948 4.319 -5.065 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.874 3.333 -6.511 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.045 4.901 -8.519 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.088 8.444 -7.391 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.582 7.375 -9.145 1.00 0.00 H new ATOM 470 N ILE A 32 -0.443 1.212 -5.363 1.00 0.00 N ATOM 471 CA ILE A 32 -0.373 -0.114 -4.760 1.00 0.00 C ATOM 472 C ILE A 32 0.627 -1.000 -5.496 1.00 0.00 C ATOM 473 O ILE A 32 0.719 -0.962 -6.723 1.00 0.00 O ATOM 474 CB ILE A 32 -1.748 -0.804 -4.756 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.696 -0.097 -3.785 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.602 -2.274 -4.387 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.022 0.283 -4.405 1.00 0.00 C ATOM 0 H ILE A 32 -0.963 1.250 -6.240 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.043 0.024 -3.730 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.172 -0.741 -5.758 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.877 -0.747 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.210 0.802 -3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.583 -2.749 -4.388 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.958 -2.769 -5.114 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.160 -2.358 -3.394 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.643 0.780 -3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.851 0.958 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.529 -0.615 -4.759 1.00 0.00 H new ATOM 489 N PHE A 33 1.372 -1.797 -4.738 1.00 0.00 N ATOM 490 CA PHE A 33 2.365 -2.694 -5.318 1.00 0.00 C ATOM 491 C PHE A 33 2.514 -3.957 -4.476 1.00 0.00 C ATOM 492 O PHE A 33 2.242 -3.952 -3.275 1.00 0.00 O ATOM 493 CB PHE A 33 3.716 -1.986 -5.438 1.00 0.00 C ATOM 494 CG PHE A 33 3.632 -0.642 -6.104 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.584 -0.541 -7.486 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.599 0.520 -5.351 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.505 0.694 -8.102 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.521 1.757 -5.961 1.00 0.00 C ATOM 499 CZ PHE A 33 3.474 1.844 -7.339 1.00 0.00 C ATOM 0 H PHE A 33 1.307 -1.840 -3.721 1.00 0.00 H new ATOM 0 HA PHE A 33 2.023 -2.979 -6.313 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.142 -1.863 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.400 -2.620 -6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.609 -1.437 -8.088 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.635 0.458 -4.273 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.468 0.759 -9.179 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.497 2.655 -5.361 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.413 2.810 -7.818 1.00 0.00 H new ATOM 509 N HIS A 34 2.949 -5.040 -5.115 1.00 0.00 N ATOM 510 CA HIS A 34 3.133 -6.312 -4.425 1.00 0.00 C ATOM 511 C HIS A 34 3.769 -6.099 -3.056 1.00 0.00 C ATOM 512 O HIS A 34 4.674 -5.278 -2.899 1.00 0.00 O ATOM 513 CB HIS A 34 4.004 -7.248 -5.265 1.00 0.00 C ATOM 514 CG HIS A 34 3.319 -7.760 -6.494 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.950 -7.873 -7.715 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.051 -8.193 -6.687 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.100 -8.351 -8.606 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.940 -8.554 -8.007 1.00 0.00 N ATOM 0 H HIS A 34 3.180 -5.061 -6.108 1.00 0.00 H new ATOM 0 HA HIS A 34 2.153 -6.768 -4.284 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.912 -6.721 -5.558 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.311 -8.094 -4.651 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.272 -8.245 -5.941 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.316 -8.543 -9.647 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.099 -8.920 -8.453 1.00 0.00 H new ATOM 526 N THR A 35 3.290 -6.844 -2.064 1.00 0.00 N ATOM 527 CA THR A 35 3.809 -6.736 -0.707 1.00 0.00 C ATOM 528 C THR A 35 5.244 -7.244 -0.625 1.00 0.00 C ATOM 529 O THR A 35 5.959 -6.961 0.336 1.00 0.00 O ATOM 530 CB THR A 35 2.940 -7.523 0.292 1.00 0.00 C ATOM 531 OG1 THR A 35 1.626 -6.957 0.351 1.00 0.00 O ATOM 532 CG2 THR A 35 3.565 -7.513 1.679 1.00 0.00 C ATOM 0 H THR A 35 2.543 -7.529 -2.176 1.00 0.00 H new ATOM 0 HA THR A 35 3.785 -5.679 -0.443 1.00 0.00 H new ATOM 0 HB THR A 35 2.875 -8.555 -0.052 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.080 -7.464 0.987 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.933 -8.075 2.367 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.553 -7.972 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.657 -6.485 2.029 1.00 0.00 H new ATOM 540 N SER A 36 5.660 -7.995 -1.640 1.00 0.00 N ATOM 541 CA SER A 36 7.009 -8.546 -1.681 1.00 0.00 C ATOM 542 C SER A 36 7.942 -7.638 -2.477 1.00 0.00 C ATOM 543 O SER A 36 9.120 -7.494 -2.145 1.00 0.00 O ATOM 544 CB SER A 36 6.993 -9.945 -2.297 1.00 0.00 C ATOM 545 OG SER A 36 6.372 -9.936 -3.571 1.00 0.00 O ATOM 0 H SER A 36 5.082 -8.236 -2.445 1.00 0.00 H new ATOM 0 HA SER A 36 7.379 -8.612 -0.658 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.014 -10.316 -2.389 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.463 -10.631 -1.636 1.00 0.00 H new ATOM 0 HG SER A 36 6.377 -10.842 -3.944 1.00 0.00 H new ATOM 551 N CYS A 37 7.408 -7.028 -3.529 1.00 0.00 N ATOM 552 CA CYS A 37 8.191 -6.134 -4.375 1.00 0.00 C ATOM 553 C CYS A 37 8.534 -4.846 -3.632 1.00 0.00 C ATOM 554 O CYS A 37 9.626 -4.299 -3.788 1.00 0.00 O ATOM 555 CB CYS A 37 7.422 -5.808 -5.656 1.00 0.00 C ATOM 556 SG CYS A 37 7.226 -7.223 -6.787 1.00 0.00 S ATOM 0 H CYS A 37 6.435 -7.136 -3.817 1.00 0.00 H new ATOM 0 HA CYS A 37 9.120 -6.641 -4.636 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.435 -5.431 -5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.938 -5.005 -6.182 1.00 0.00 H new ATOM 561 N LEU A 38 7.594 -4.366 -2.825 1.00 0.00 N ATOM 562 CA LEU A 38 7.796 -3.142 -2.058 1.00 0.00 C ATOM 563 C LEU A 38 8.934 -3.309 -1.055 1.00 0.00 C ATOM 564 O LEU A 38 9.970 -2.653 -1.163 1.00 0.00 O ATOM 565 CB LEU A 38 6.509 -2.757 -1.326 1.00 0.00 C ATOM 566 CG LEU A 38 5.431 -2.081 -2.175 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.200 -1.781 -1.333 1.00 0.00 C ATOM 568 CD2 LEU A 38 5.971 -0.808 -2.808 1.00 0.00 C ATOM 0 H LEU A 38 6.684 -4.806 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 38 8.063 -2.347 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.083 -3.657 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.768 -2.089 -0.504 1.00 0.00 H new ATOM 0 HG LEU A 38 5.142 -2.764 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.443 -1.300 -1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.800 -2.711 -0.929 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.473 -1.117 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.190 -0.341 -3.408 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.288 -0.119 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.822 -1.051 -3.445 1.00 0.00 H new ATOM 580 N ARG A 39 8.734 -4.193 -0.083 1.00 0.00 N ATOM 581 CA ARG A 39 9.744 -4.447 0.938 1.00 0.00 C ATOM 582 C ARG A 39 11.104 -4.714 0.302 1.00 0.00 C ATOM 583 O ARG A 39 12.140 -4.333 0.846 1.00 0.00 O ATOM 584 CB ARG A 39 9.332 -5.637 1.807 1.00 0.00 C ATOM 585 CG ARG A 39 8.014 -5.431 2.536 1.00 0.00 C ATOM 586 CD ARG A 39 7.779 -6.514 3.578 1.00 0.00 C ATOM 587 NE ARG A 39 7.609 -5.957 4.917 1.00 0.00 N ATOM 588 CZ ARG A 39 6.565 -5.222 5.281 1.00 0.00 C ATOM 589 NH1 ARG A 39 5.601 -4.957 4.409 1.00 0.00 N ATOM 590 NH2 ARG A 39 6.481 -4.751 6.518 1.00 0.00 N ATOM 0 H ARG A 39 7.882 -4.745 0.019 1.00 0.00 H new ATOM 0 HA ARG A 39 9.824 -3.559 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.256 -6.525 1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.116 -5.830 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.013 -4.454 3.019 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.195 -5.432 1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.893 -7.089 3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.621 -7.206 3.578 1.00 0.00 H new ATOM 0 HE ARG A 39 8.333 -6.143 5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.661 -5.318 3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.800 -4.392 4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.219 -4.953 7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.678 -4.187 6.795 1.00 0.00 H new ATOM 604 N SER A 40 11.093 -5.374 -0.852 1.00 0.00 N ATOM 605 CA SER A 40 12.326 -5.696 -1.560 1.00 0.00 C ATOM 606 C SER A 40 12.818 -4.499 -2.368 1.00 0.00 C ATOM 607 O SER A 40 14.004 -4.391 -2.678 1.00 0.00 O ATOM 608 CB SER A 40 12.110 -6.895 -2.485 1.00 0.00 C ATOM 609 OG SER A 40 11.990 -8.096 -1.743 1.00 0.00 O ATOM 0 H SER A 40 10.244 -5.696 -1.316 1.00 0.00 H new ATOM 0 HA SER A 40 13.085 -5.949 -0.819 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.211 -6.741 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.944 -6.976 -3.182 1.00 0.00 H new ATOM 0 HG SER A 40 11.043 -8.336 -1.659 1.00 0.00 H new ATOM 615 N TRP A 41 11.897 -3.603 -2.707 1.00 0.00 N ATOM 616 CA TRP A 41 12.236 -2.413 -3.478 1.00 0.00 C ATOM 617 C TRP A 41 12.859 -1.345 -2.586 1.00 0.00 C ATOM 618 O TRP A 41 13.930 -0.817 -2.889 1.00 0.00 O ATOM 619 CB TRP A 41 10.991 -1.855 -4.168 1.00 0.00 C ATOM 620 CG TRP A 41 11.231 -0.551 -4.864 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.312 0.684 -4.286 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.419 -0.350 -6.269 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.538 1.640 -5.246 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.610 1.031 -6.471 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.447 -1.202 -7.375 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.824 1.576 -7.734 1.00 0.00 C ATOM 627 CZ3 TRP A 41 11.659 -0.660 -8.629 1.00 0.00 C ATOM 628 CH2 TRP A 41 11.846 0.718 -8.800 1.00 0.00 C ATOM 0 H TRP A 41 10.910 -3.679 -2.460 1.00 0.00 H new ATOM 0 HA TRP A 41 12.966 -2.698 -4.236 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.629 -2.584 -4.893 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.202 -1.723 -3.427 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.213 0.880 -3.229 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.636 2.641 -5.075 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.306 -2.266 -7.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.968 2.638 -7.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 11.681 -1.310 -9.491 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.011 1.111 -9.792 1.00 0.00 H new ATOM 639 N PHE A 42 12.183 -1.031 -1.486 1.00 0.00 N ATOM 640 CA PHE A 42 12.671 -0.024 -0.551 1.00 0.00 C ATOM 641 C PHE A 42 13.918 -0.518 0.178 1.00 0.00 C ATOM 642 O PHE A 42 14.641 0.267 0.792 1.00 0.00 O ATOM 643 CB PHE A 42 11.581 0.331 0.464 1.00 0.00 C ATOM 644 CG PHE A 42 10.426 1.079 -0.136 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.593 2.369 -0.616 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.173 0.494 -0.220 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.531 3.060 -1.169 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.108 1.181 -0.771 1.00 0.00 C ATOM 649 CZ PHE A 42 8.287 2.467 -1.245 1.00 0.00 C ATOM 0 H PHE A 42 11.296 -1.459 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 42 12.933 0.868 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.211 -0.585 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.019 0.933 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.563 2.839 -0.557 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.027 -0.510 0.149 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.675 4.064 -1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.136 0.713 -0.831 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.455 3.007 -1.674 1.00 0.00 H new ATOM 659 N GLN A 43 14.162 -1.822 0.104 1.00 0.00 N ATOM 660 CA GLN A 43 15.320 -2.420 0.757 1.00 0.00 C ATOM 661 C GLN A 43 16.602 -1.694 0.364 1.00 0.00 C ATOM 662 O GLN A 43 17.522 -1.557 1.171 1.00 0.00 O ATOM 663 CB GLN A 43 15.427 -3.903 0.395 1.00 0.00 C ATOM 664 CG GLN A 43 15.033 -4.836 1.529 1.00 0.00 C ATOM 665 CD GLN A 43 16.193 -5.680 2.020 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.140 -5.166 2.615 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.124 -6.982 1.773 1.00 0.00 N ATOM 0 H GLN A 43 13.574 -2.484 -0.401 1.00 0.00 H new ATOM 0 HA GLN A 43 15.187 -2.325 1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 43 14.792 -4.105 -0.468 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.452 -4.122 0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.640 -4.248 2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.229 -5.491 1.193 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.320 -7.365 1.276 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.875 -7.600 2.080 1.00 0.00 H new ATOM 676 N ARG A 44 16.656 -1.231 -0.881 1.00 0.00 N ATOM 677 CA ARG A 44 17.826 -0.521 -1.382 1.00 0.00 C ATOM 678 C ARG A 44 17.454 0.888 -1.834 1.00 0.00 C ATOM 679 O ARG A 44 18.306 1.774 -1.897 1.00 0.00 O ATOM 680 CB ARG A 44 18.459 -1.291 -2.543 1.00 0.00 C ATOM 681 CG ARG A 44 18.325 -2.800 -2.417 1.00 0.00 C ATOM 682 CD ARG A 44 18.945 -3.515 -3.608 1.00 0.00 C ATOM 683 NE ARG A 44 17.969 -3.768 -4.664 1.00 0.00 N ATOM 684 CZ ARG A 44 16.919 -4.568 -4.518 1.00 0.00 C ATOM 685 NH1 ARG A 44 16.710 -5.190 -3.366 1.00 0.00 N ATOM 686 NH2 ARG A 44 16.075 -4.747 -5.526 1.00 0.00 N ATOM 0 H ARG A 44 15.903 -1.335 -1.561 1.00 0.00 H new ATOM 0 HA ARG A 44 18.549 -0.445 -0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.996 -0.970 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.516 -1.032 -2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.808 -3.134 -1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.271 -3.068 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.762 -2.914 -4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.376 -4.461 -3.279 1.00 0.00 H new ATOM 0 HE ARG A 44 18.101 -3.305 -5.563 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.357 -5.055 -2.589 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.903 -5.804 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 44 16.232 -4.270 -6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.269 -5.362 -5.413 1.00 0.00 H new ATOM 700 N GLN A 45 16.178 1.085 -2.149 1.00 0.00 N ATOM 701 CA GLN A 45 15.695 2.385 -2.598 1.00 0.00 C ATOM 702 C GLN A 45 14.835 3.046 -1.525 1.00 0.00 C ATOM 703 O GLN A 45 14.565 2.452 -0.482 1.00 0.00 O ATOM 704 CB GLN A 45 14.892 2.237 -3.892 1.00 0.00 C ATOM 705 CG GLN A 45 15.419 1.148 -4.813 1.00 0.00 C ATOM 706 CD GLN A 45 16.909 1.267 -5.063 1.00 0.00 C ATOM 707 OE1 GLN A 45 17.582 0.278 -5.356 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.434 2.482 -4.950 1.00 0.00 N ATOM 0 H GLN A 45 15.461 0.361 -2.102 1.00 0.00 H new ATOM 0 HA GLN A 45 16.561 3.020 -2.787 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.853 2.019 -3.643 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.899 3.188 -4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.204 0.173 -4.376 1.00 0.00 H new ATOM 0 HG3 GLN A 45 14.890 1.195 -5.765 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.839 3.274 -4.705 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.432 2.623 -5.108 1.00 0.00 H new ATOM 717 N GLN A 46 14.410 4.277 -1.790 1.00 0.00 N ATOM 718 CA GLN A 46 13.581 5.017 -0.846 1.00 0.00 C ATOM 719 C GLN A 46 12.632 5.961 -1.578 1.00 0.00 C ATOM 720 O GLN A 46 12.401 7.089 -1.141 1.00 0.00 O ATOM 721 CB GLN A 46 14.460 5.810 0.123 1.00 0.00 C ATOM 722 CG GLN A 46 13.725 6.275 1.370 1.00 0.00 C ATOM 723 CD GLN A 46 14.192 7.636 1.850 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.309 8.061 1.555 1.00 0.00 O ATOM 725 NE2 GLN A 46 13.335 8.327 2.593 1.00 0.00 N ATOM 0 H GLN A 46 14.626 4.782 -2.649 1.00 0.00 H new ATOM 0 HA GLN A 46 12.986 4.298 -0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.308 5.192 0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.865 6.679 -0.395 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.656 6.314 1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.869 5.544 2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.419 7.935 2.813 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.593 9.250 2.944 1.00 0.00 H new ATOM 734 N THR A 47 12.084 5.491 -2.695 1.00 0.00 N ATOM 735 CA THR A 47 11.160 6.293 -3.488 1.00 0.00 C ATOM 736 C THR A 47 10.195 5.408 -4.268 1.00 0.00 C ATOM 737 O THR A 47 10.553 4.315 -4.704 1.00 0.00 O ATOM 738 CB THR A 47 11.914 7.205 -4.474 1.00 0.00 C ATOM 739 OG1 THR A 47 13.318 6.927 -4.424 1.00 0.00 O ATOM 740 CG2 THR A 47 11.671 8.671 -4.151 1.00 0.00 C ATOM 0 H THR A 47 12.264 4.560 -3.070 1.00 0.00 H new ATOM 0 HA THR A 47 10.597 6.912 -2.789 1.00 0.00 H new ATOM 0 HB THR A 47 11.540 7.004 -5.478 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.790 7.510 -5.055 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.214 9.295 -4.861 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.605 8.887 -4.220 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.020 8.884 -3.140 1.00 0.00 H new ATOM 748 N CYS A 48 8.968 5.889 -4.440 1.00 0.00 N ATOM 749 CA CYS A 48 7.949 5.141 -5.168 1.00 0.00 C ATOM 750 C CYS A 48 8.462 4.718 -6.542 1.00 0.00 C ATOM 751 O CYS A 48 9.083 5.495 -7.266 1.00 0.00 O ATOM 752 CB CYS A 48 6.681 5.985 -5.323 1.00 0.00 C ATOM 753 SG CYS A 48 5.137 5.021 -5.277 1.00 0.00 S ATOM 0 H CYS A 48 8.655 6.793 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 48 7.714 4.244 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.655 6.731 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.731 6.526 -6.268 1.00 0.00 H new ATOM 758 N PRO A 49 8.197 3.455 -6.908 1.00 0.00 N ATOM 759 CA PRO A 49 8.622 2.900 -8.196 1.00 0.00 C ATOM 760 C PRO A 49 7.858 3.504 -9.369 1.00 0.00 C ATOM 761 O PRO A 49 8.042 3.101 -10.518 1.00 0.00 O ATOM 762 CB PRO A 49 8.304 1.408 -8.061 1.00 0.00 C ATOM 763 CG PRO A 49 7.207 1.345 -7.054 1.00 0.00 C ATOM 764 CD PRO A 49 7.462 2.473 -6.094 1.00 0.00 C ATOM 0 HA PRO A 49 9.671 3.109 -8.404 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.991 0.982 -9.014 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.177 0.845 -7.731 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.233 1.451 -7.531 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.206 0.385 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.532 2.888 -5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.047 2.145 -5.235 1.00 0.00 H new ATOM 772 N THR A 50 6.999 4.474 -9.072 1.00 0.00 N ATOM 773 CA THR A 50 6.206 5.133 -10.102 1.00 0.00 C ATOM 774 C THR A 50 6.251 6.649 -9.944 1.00 0.00 C ATOM 775 O THR A 50 6.455 7.379 -10.915 1.00 0.00 O ATOM 776 CB THR A 50 4.737 4.669 -10.065 1.00 0.00 C ATOM 777 OG1 THR A 50 4.074 5.043 -11.276 1.00 0.00 O ATOM 778 CG2 THR A 50 4.009 5.272 -8.873 1.00 0.00 C ATOM 0 H THR A 50 6.835 4.820 -8.127 1.00 0.00 H new ATOM 0 HA THR A 50 6.643 4.856 -11.062 1.00 0.00 H new ATOM 0 HB THR A 50 4.724 3.584 -9.966 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.142 4.743 -11.245 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.974 4.930 -8.868 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.499 4.959 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.032 6.359 -8.945 1.00 0.00 H new ATOM 786 N CYS A 51 6.060 7.117 -8.715 1.00 0.00 N ATOM 787 CA CYS A 51 6.078 8.547 -8.429 1.00 0.00 C ATOM 788 C CYS A 51 7.335 8.929 -7.652 1.00 0.00 C ATOM 789 O CYS A 51 7.549 10.100 -7.334 1.00 0.00 O ATOM 790 CB CYS A 51 4.833 8.946 -7.636 1.00 0.00 C ATOM 791 SG CYS A 51 4.912 8.525 -5.865 1.00 0.00 S ATOM 0 H CYS A 51 5.891 6.527 -7.901 1.00 0.00 H new ATOM 0 HA CYS A 51 6.081 9.083 -9.378 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.680 10.021 -7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.963 8.458 -8.076 1.00 0.00 H new ATOM 796 N ARG A 52 8.162 7.935 -7.348 1.00 0.00 N ATOM 797 CA ARG A 52 9.397 8.166 -6.607 1.00 0.00 C ATOM 798 C ARG A 52 9.211 9.274 -5.574 1.00 0.00 C ATOM 799 O ARG A 52 9.913 10.283 -5.600 1.00 0.00 O ATOM 800 CB ARG A 52 10.530 8.532 -7.566 1.00 0.00 C ATOM 801 CG ARG A 52 10.833 7.453 -8.592 1.00 0.00 C ATOM 802 CD ARG A 52 9.780 7.415 -9.688 1.00 0.00 C ATOM 803 NE ARG A 52 10.217 6.632 -10.842 1.00 0.00 N ATOM 804 CZ ARG A 52 9.661 6.722 -12.045 1.00 0.00 C ATOM 805 NH1 ARG A 52 8.651 7.556 -12.251 1.00 0.00 N ATOM 806 NH2 ARG A 52 10.115 5.976 -13.043 1.00 0.00 N ATOM 0 H ARG A 52 8.000 6.961 -7.603 1.00 0.00 H new ATOM 0 HA ARG A 52 9.656 7.245 -6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.270 9.454 -8.087 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.432 8.736 -6.988 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.813 7.634 -9.034 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.881 6.483 -8.098 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.858 6.990 -9.290 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.551 8.432 -10.006 1.00 0.00 H new ATOM 0 HE ARG A 52 10.992 5.980 -10.717 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.299 8.130 -11.485 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.226 7.623 -13.176 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.891 5.333 -12.887 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.688 6.045 -13.967 1.00 0.00 H new ATOM 820 N MET A 53 8.260 9.077 -4.667 1.00 0.00 N ATOM 821 CA MET A 53 7.983 10.059 -3.625 1.00 0.00 C ATOM 822 C MET A 53 8.410 9.536 -2.257 1.00 0.00 C ATOM 823 O MET A 53 7.819 8.592 -1.732 1.00 0.00 O ATOM 824 CB MET A 53 6.494 10.410 -3.609 1.00 0.00 C ATOM 825 CG MET A 53 6.071 11.322 -4.749 1.00 0.00 C ATOM 826 SD MET A 53 4.314 11.721 -4.705 1.00 0.00 S ATOM 827 CE MET A 53 3.985 11.610 -2.947 1.00 0.00 C ATOM 0 H MET A 53 7.668 8.247 -4.632 1.00 0.00 H new ATOM 0 HA MET A 53 8.558 10.958 -3.845 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.912 9.490 -3.656 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.253 10.891 -2.661 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.650 12.244 -4.705 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.307 10.843 -5.699 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.948 11.883 -2.753 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.161 10.589 -2.608 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.646 12.290 -2.410 1.00 0.00 H new ATOM 837 N ASP A 54 9.437 10.155 -1.687 1.00 0.00 N ATOM 838 CA ASP A 54 9.942 9.752 -0.379 1.00 0.00 C ATOM 839 C ASP A 54 8.805 9.271 0.517 1.00 0.00 C ATOM 840 O ASP A 54 7.882 10.024 0.824 1.00 0.00 O ATOM 841 CB ASP A 54 10.677 10.915 0.288 1.00 0.00 C ATOM 842 CG ASP A 54 10.927 10.672 1.763 1.00 0.00 C ATOM 843 OD1 ASP A 54 9.965 10.769 2.553 1.00 0.00 O ATOM 844 OD2 ASP A 54 12.086 10.382 2.128 1.00 0.00 O ATOM 0 H ASP A 54 9.937 10.938 -2.109 1.00 0.00 H new ATOM 0 HA ASP A 54 10.640 8.927 -0.524 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.629 11.077 -0.217 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.093 11.827 0.167 1.00 0.00 H new ATOM 849 N VAL A 55 8.880 8.011 0.934 1.00 0.00 N ATOM 850 CA VAL A 55 7.857 7.428 1.796 1.00 0.00 C ATOM 851 C VAL A 55 8.484 6.609 2.917 1.00 0.00 C ATOM 852 O VAL A 55 8.016 6.631 4.056 1.00 0.00 O ATOM 853 CB VAL A 55 6.893 6.533 0.996 1.00 0.00 C ATOM 854 CG1 VAL A 55 6.056 7.368 0.040 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.664 5.459 0.244 1.00 0.00 C ATOM 0 H VAL A 55 9.638 7.374 0.689 1.00 0.00 H new ATOM 0 HA VAL A 55 7.296 8.257 2.228 1.00 0.00 H new ATOM 0 HB VAL A 55 6.218 6.041 1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.381 6.717 -0.516 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.474 8.095 0.606 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.712 7.891 -0.656 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.967 4.836 -0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.365 5.930 -0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.214 4.841 0.954 1.00 0.00 H new ATOM 865 N LEU A 56 9.548 5.885 2.588 1.00 0.00 N ATOM 866 CA LEU A 56 10.243 5.055 3.567 1.00 0.00 C ATOM 867 C LEU A 56 9.249 4.302 4.445 1.00 0.00 C ATOM 868 O LEU A 56 8.543 3.430 3.943 1.00 0.00 O ATOM 869 CB LEU A 56 11.158 5.919 4.438 1.00 0.00 C ATOM 870 CG LEU A 56 12.489 5.286 4.846 1.00 0.00 C ATOM 871 CD1 LEU A 56 13.485 6.358 5.261 1.00 0.00 C ATOM 872 CD2 LEU A 56 12.280 4.285 5.972 1.00 0.00 C ATOM 0 H LEU A 56 9.949 5.856 1.651 1.00 0.00 H new ATOM 0 HA LEU A 56 10.847 4.326 3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.368 6.845 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.615 6.190 5.343 1.00 0.00 H new ATOM 0 HG LEU A 56 12.896 4.755 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 56 14.426 5.889 5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 56 13.658 7.037 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 56 13.086 6.918 6.107 1.00 0.00 H new ATOM 0 HD21 LEU A 56 13.238 3.844 6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.850 4.793 6.835 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.602 3.499 5.639 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.649 -6.748 -8.228 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.503 6.656 -5.385 1.00 0.00 ZN