USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 399 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 38 HIS HE2 : A 38 HIS NE2 : A 63 ZNZN :(H bumps) USER MOD NoAdj-H: A 41 HIS HE2 : A 41 HIS NE2 : A 62 ZNZN :(H bumps) USER MOD Set 1.1: A 25 HIS : no HD1:sc= -1.72 K(o=-0.8,f=-2.7) USER MOD Set 1.2: A 27 SER OG : rot 120:sc= 0.926 USER MOD Set 2.1: A 14 GLN : amide:sc= -2.43! C(o=-2.4!,f=-8.3!) USER MOD Set 2.2: A 26 THR OG1 : rot 180:sc= 0.00873 USER MOD Single : A 11 ASN : amide:sc= -0.272 K(o=-0.27,f=-3.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -6.05! K(o=-6!,f=-1.1) USER MOD Single : A 16 ASN : amide:sc= 0.894 K(o=0.89,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.072) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 151:sc= -0.169 (180deg=-2.38) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.669 (180deg=0.656) USER MOD Single : A 53 TYR OH : rot 15:sc= 0 USER MOD Single : A 59 MET CE :methyl -166:sc= -0.0622 (180deg=-0.373) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 51:sc= 0.0719 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -17.966 -11.095 15.095 1.00 0.00 N ATOM 2 CA GLU A 10 -17.824 -9.629 15.258 1.00 0.00 C ATOM 3 C GLU A 10 -16.607 -9.110 14.499 1.00 0.00 C ATOM 4 O GLU A 10 -16.717 -8.201 13.674 1.00 0.00 O ATOM 5 CB GLU A 10 -17.676 -9.262 16.738 1.00 0.00 C ATOM 6 CG GLU A 10 -17.404 -7.776 16.966 1.00 0.00 C ATOM 7 CD GLU A 10 -17.022 -7.455 18.398 1.00 0.00 C ATOM 8 OE1 GLU A 10 -17.930 -7.223 19.222 1.00 0.00 O ATOM 9 OE2 GLU A 10 -15.808 -7.419 18.703 1.00 0.00 O ATOM 0 HA GLU A 10 -18.725 -9.167 14.854 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.586 -9.544 17.268 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.862 -9.844 17.170 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.603 -7.453 16.301 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.292 -7.204 16.696 1.00 0.00 H new ATOM 18 N ASN A 11 -15.448 -9.688 14.804 1.00 0.00 N ATOM 19 CA ASN A 11 -14.172 -9.232 14.261 1.00 0.00 C ATOM 20 C ASN A 11 -14.208 -9.165 12.738 1.00 0.00 C ATOM 21 O ASN A 11 -14.342 -10.190 12.061 1.00 0.00 O ATOM 22 CB ASN A 11 -13.039 -10.159 14.722 1.00 0.00 C ATOM 23 CG ASN A 11 -12.869 -10.176 16.233 1.00 0.00 C ATOM 24 OD1 ASN A 11 -13.826 -9.984 16.988 1.00 0.00 O ATOM 25 ND2 ASN A 11 -11.649 -10.412 16.689 1.00 0.00 N ATOM 0 H ASN A 11 -15.367 -10.486 15.435 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.988 -8.226 14.637 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.239 -11.172 14.372 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.105 -9.841 14.259 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.477 -10.440 17.694 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.881 -10.566 16.035 1.00 0.00 H new ATOM 32 N VAL A 12 -14.109 -7.948 12.210 1.00 0.00 N ATOM 33 CA VAL A 12 -14.077 -7.727 10.770 1.00 0.00 C ATOM 34 C VAL A 12 -12.843 -8.399 10.174 1.00 0.00 C ATOM 35 O VAL A 12 -11.711 -7.974 10.420 1.00 0.00 O ATOM 36 CB VAL A 12 -14.064 -6.213 10.427 1.00 0.00 C ATOM 37 CG1 VAL A 12 -14.036 -5.994 8.914 1.00 0.00 C ATOM 38 CG2 VAL A 12 -15.267 -5.509 11.056 1.00 0.00 C ATOM 0 H VAL A 12 -14.049 -7.094 12.765 1.00 0.00 H new ATOM 0 HA VAL A 12 -14.980 -8.162 10.342 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.156 -5.778 10.845 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.027 -4.925 8.701 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.141 -6.454 8.496 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.920 -6.446 8.464 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -15.241 -4.449 10.805 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.188 -5.950 10.673 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -15.232 -5.626 12.139 1.00 0.00 H new ATOM 48 N SER A 13 -13.067 -9.460 9.413 1.00 0.00 N ATOM 49 CA SER A 13 -11.982 -10.236 8.836 1.00 0.00 C ATOM 50 C SER A 13 -11.650 -9.735 7.429 1.00 0.00 C ATOM 51 O SER A 13 -11.879 -10.431 6.436 1.00 0.00 O ATOM 52 CB SER A 13 -12.369 -11.720 8.817 1.00 0.00 C ATOM 53 OG SER A 13 -12.780 -12.148 10.111 1.00 0.00 O ATOM 0 H SER A 13 -13.998 -9.804 9.180 1.00 0.00 H new ATOM 0 HA SER A 13 -11.088 -10.115 9.448 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.175 -11.882 8.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.521 -12.318 8.483 1.00 0.00 H new ATOM 0 HG SER A 13 -13.025 -13.096 10.079 1.00 0.00 H new ATOM 59 N GLN A 14 -11.133 -8.511 7.353 1.00 0.00 N ATOM 60 CA GLN A 14 -10.730 -7.921 6.082 1.00 0.00 C ATOM 61 C GLN A 14 -9.774 -6.757 6.337 1.00 0.00 C ATOM 62 O GLN A 14 -9.864 -6.088 7.370 1.00 0.00 O ATOM 63 CB GLN A 14 -11.961 -7.450 5.289 1.00 0.00 C ATOM 64 CG GLN A 14 -11.666 -7.146 3.823 1.00 0.00 C ATOM 65 CD GLN A 14 -11.161 -8.362 3.051 1.00 0.00 C ATOM 66 OE1 GLN A 14 -10.372 -8.233 2.119 1.00 0.00 O ATOM 67 NE2 GLN A 14 -11.627 -9.551 3.415 1.00 0.00 N ATOM 0 H GLN A 14 -10.983 -7.907 8.161 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.217 -8.676 5.487 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -12.733 -8.218 5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -12.367 -6.556 5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.571 -6.770 3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.922 -6.351 3.765 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.282 -9.626 4.194 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.330 -10.390 2.916 1.00 0.00 H new ATOM 76 N GLN A 15 -8.858 -6.527 5.399 1.00 0.00 N ATOM 77 CA GLN A 15 -7.820 -5.513 5.558 1.00 0.00 C ATOM 78 C GLN A 15 -8.308 -4.149 5.057 1.00 0.00 C ATOM 79 O GLN A 15 -9.348 -4.049 4.400 1.00 0.00 O ATOM 80 CB GLN A 15 -6.553 -5.956 4.804 1.00 0.00 C ATOM 81 CG GLN A 15 -5.318 -5.115 5.107 1.00 0.00 C ATOM 82 CD GLN A 15 -4.068 -5.646 4.427 1.00 0.00 C ATOM 83 OE1 GLN A 15 -3.338 -6.465 4.985 1.00 0.00 O ATOM 84 NE2 GLN A 15 -3.808 -5.183 3.217 1.00 0.00 N ATOM 0 H GLN A 15 -8.814 -7.034 4.515 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.584 -5.407 6.617 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.341 -6.996 5.053 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.750 -5.919 3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.494 -4.089 4.785 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.157 -5.088 6.185 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.435 -4.505 2.785 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.980 -5.504 2.715 1.00 0.00 H new ATOM 93 N ASN A 16 -7.562 -3.098 5.388 1.00 0.00 N ATOM 94 CA ASN A 16 -7.898 -1.739 4.972 1.00 0.00 C ATOM 95 C ASN A 16 -6.626 -0.951 4.660 1.00 0.00 C ATOM 96 O ASN A 16 -5.529 -1.335 5.066 1.00 0.00 O ATOM 97 CB ASN A 16 -8.717 -1.026 6.058 1.00 0.00 C ATOM 98 CG ASN A 16 -7.945 -0.837 7.353 1.00 0.00 C ATOM 99 OD1 ASN A 16 -7.936 -1.715 8.215 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.302 0.312 7.504 1.00 0.00 N ATOM 0 H ASN A 16 -6.712 -3.163 5.949 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.505 -1.796 4.068 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.035 -0.052 5.685 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.621 -1.601 6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.775 0.493 8.358 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.334 1.015 6.766 1.00 0.00 H new ATOM 107 N CYS A 17 -6.784 0.142 3.925 1.00 0.00 N ATOM 108 CA CYS A 17 -5.663 0.979 3.503 1.00 0.00 C ATOM 109 C CYS A 17 -5.485 2.187 4.421 1.00 0.00 C ATOM 110 O CYS A 17 -6.313 3.093 4.410 1.00 0.00 O ATOM 111 CB CYS A 17 -5.900 1.482 2.078 1.00 0.00 C ATOM 112 SG CYS A 17 -4.614 2.612 1.460 1.00 0.00 S ATOM 0 H CYS A 17 -7.693 0.475 3.603 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.762 0.367 3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.966 0.624 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.863 1.991 2.040 1.00 0.00 H new ATOM 117 N PRO A 18 -4.399 2.232 5.212 1.00 0.00 N ATOM 118 CA PRO A 18 -4.087 3.397 6.049 1.00 0.00 C ATOM 119 C PRO A 18 -3.482 4.548 5.235 1.00 0.00 C ATOM 120 O PRO A 18 -3.380 5.673 5.721 1.00 0.00 O ATOM 121 CB PRO A 18 -3.073 2.842 7.052 1.00 0.00 C ATOM 122 CG PRO A 18 -2.379 1.749 6.313 1.00 0.00 C ATOM 123 CD PRO A 18 -3.409 1.146 5.387 1.00 0.00 C ATOM 0 HA PRO A 18 -4.974 3.824 6.517 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.371 3.611 7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.566 2.465 7.948 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.530 2.137 5.751 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.989 1.000 7.002 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.968 0.849 4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.864 0.255 5.819 1.00 0.00 H new ATOM 131 N ILE A 19 -3.092 4.257 3.986 1.00 0.00 N ATOM 132 CA ILE A 19 -2.492 5.267 3.105 1.00 0.00 C ATOM 133 C ILE A 19 -3.458 6.434 2.878 1.00 0.00 C ATOM 134 O ILE A 19 -3.066 7.599 2.946 1.00 0.00 O ATOM 135 CB ILE A 19 -2.081 4.674 1.723 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.162 3.453 1.898 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.387 5.740 0.869 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.197 3.785 2.478 1.00 0.00 C ATOM 0 H ILE A 19 -3.181 3.332 3.564 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.593 5.622 3.609 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.988 4.349 1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.656 2.729 2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.025 2.972 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.106 5.310 -0.092 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.067 6.576 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.493 6.093 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.786 2.872 2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.713 4.484 1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.072 4.238 3.462 1.00 0.00 H new ATOM 150 N CYS A 20 -4.724 6.110 2.623 1.00 0.00 N ATOM 151 CA CYS A 20 -5.742 7.128 2.344 1.00 0.00 C ATOM 152 C CYS A 20 -6.993 6.874 3.174 1.00 0.00 C ATOM 153 O CYS A 20 -8.051 7.439 2.902 1.00 0.00 O ATOM 154 CB CYS A 20 -6.098 7.139 0.849 1.00 0.00 C ATOM 155 SG CYS A 20 -6.774 5.566 0.224 1.00 0.00 S ATOM 0 H CYS A 20 -5.072 5.151 2.603 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.333 8.101 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.825 7.931 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.204 7.389 0.277 1.00 0.00 H new ATOM 160 N LEU A 21 -6.854 6.033 4.203 1.00 0.00 N ATOM 161 CA LEU A 21 -7.985 5.622 5.032 1.00 0.00 C ATOM 162 C LEU A 21 -9.110 5.091 4.139 1.00 0.00 C ATOM 163 O LEU A 21 -10.129 5.751 3.934 1.00 0.00 O ATOM 164 CB LEU A 21 -8.470 6.797 5.901 1.00 0.00 C ATOM 165 CG LEU A 21 -7.368 7.503 6.714 1.00 0.00 C ATOM 166 CD1 LEU A 21 -7.938 8.686 7.489 1.00 0.00 C ATOM 167 CD2 LEU A 21 -6.668 6.523 7.657 1.00 0.00 C ATOM 0 H LEU A 21 -5.962 5.623 4.481 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.669 4.823 5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.952 7.532 5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.231 6.430 6.590 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.626 7.883 6.012 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.141 9.168 8.055 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.372 9.402 6.792 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.709 8.334 8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.895 7.048 8.219 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.396 6.101 8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.213 5.721 7.076 1.00 0.00 H new ATOM 179 N GLU A 22 -8.892 3.904 3.583 1.00 0.00 N ATOM 180 CA GLU A 22 -9.777 3.341 2.567 1.00 0.00 C ATOM 181 C GLU A 22 -9.828 1.819 2.727 1.00 0.00 C ATOM 182 O GLU A 22 -9.221 1.275 3.649 1.00 0.00 O ATOM 183 CB GLU A 22 -9.247 3.728 1.172 1.00 0.00 C ATOM 184 CG GLU A 22 -10.301 3.777 0.068 1.00 0.00 C ATOM 185 CD GLU A 22 -9.730 4.189 -1.281 1.00 0.00 C ATOM 186 OE1 GLU A 22 -8.513 4.005 -1.509 1.00 0.00 O ATOM 187 OE2 GLU A 22 -10.502 4.681 -2.132 1.00 0.00 O ATOM 0 H GLU A 22 -8.101 3.306 3.822 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.787 3.735 2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.770 4.705 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.474 3.015 0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.767 2.796 -0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.086 4.477 0.353 1.00 0.00 H new ATOM 194 N ASP A 23 -10.535 1.140 1.832 1.00 0.00 N ATOM 195 CA ASP A 23 -10.642 -0.322 1.856 1.00 0.00 C ATOM 196 C ASP A 23 -9.488 -0.976 1.096 1.00 0.00 C ATOM 197 O ASP A 23 -8.854 -0.344 0.245 1.00 0.00 O ATOM 198 CB ASP A 23 -11.983 -0.752 1.239 1.00 0.00 C ATOM 199 CG ASP A 23 -12.106 -2.261 1.058 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.456 -2.958 2.035 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.861 -2.754 -0.065 1.00 0.00 O ATOM 0 H ASP A 23 -11.050 1.581 1.070 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.592 -0.651 2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.797 -0.402 1.874 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.102 -0.266 0.271 1.00 0.00 H new ATOM 206 N ILE A 24 -9.198 -2.229 1.443 1.00 0.00 N ATOM 207 CA ILE A 24 -8.284 -3.072 0.692 1.00 0.00 C ATOM 208 C ILE A 24 -8.723 -4.524 0.820 1.00 0.00 C ATOM 209 O ILE A 24 -8.572 -5.140 1.877 1.00 0.00 O ATOM 210 CB ILE A 24 -6.808 -2.929 1.167 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.147 -1.710 0.513 1.00 0.00 C ATOM 212 CG2 ILE A 24 -6.008 -4.194 0.865 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.711 -1.496 0.937 1.00 0.00 C ATOM 0 H ILE A 24 -9.598 -2.687 2.262 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.319 -2.749 -0.348 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.816 -2.783 2.247 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.183 -1.826 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.725 -0.819 0.758 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.981 -4.066 1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.459 -5.042 1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.012 -4.379 -0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.310 -0.616 0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.668 -1.348 2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.118 -2.370 0.667 1.00 0.00 H new ATOM 225 N HIS A 25 -9.312 -5.051 -0.241 1.00 0.00 N ATOM 226 CA HIS A 25 -9.633 -6.467 -0.293 1.00 0.00 C ATOM 227 C HIS A 25 -8.362 -7.269 -0.559 1.00 0.00 C ATOM 228 O HIS A 25 -7.547 -6.891 -1.403 1.00 0.00 O ATOM 229 CB HIS A 25 -10.714 -6.765 -1.344 1.00 0.00 C ATOM 230 CG HIS A 25 -10.360 -6.397 -2.757 1.00 0.00 C ATOM 231 ND1 HIS A 25 -10.513 -7.262 -3.815 1.00 0.00 N ATOM 232 CD2 HIS A 25 -9.916 -5.233 -3.292 1.00 0.00 C ATOM 233 CE1 HIS A 25 -10.179 -6.652 -4.934 1.00 0.00 C ATOM 234 NE2 HIS A 25 -9.814 -5.418 -4.647 1.00 0.00 N ATOM 0 H HIS A 25 -9.576 -4.523 -1.073 1.00 0.00 H new ATOM 0 HA HIS A 25 -10.044 -6.766 0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.945 -7.830 -1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.624 -6.233 -1.065 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.685 -4.327 -2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -10.201 -7.090 -5.921 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.507 -4.717 -5.321 1.00 0.00 H new ATOM 243 N THR A 26 -8.212 -8.370 0.171 1.00 0.00 N ATOM 244 CA THR A 26 -6.985 -9.175 0.185 1.00 0.00 C ATOM 245 C THR A 26 -6.512 -9.591 -1.220 1.00 0.00 C ATOM 246 O THR A 26 -5.354 -9.985 -1.400 1.00 0.00 O ATOM 247 CB THR A 26 -7.201 -10.434 1.055 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.798 -10.050 2.301 1.00 0.00 O ATOM 249 CG2 THR A 26 -5.890 -11.165 1.329 1.00 0.00 C ATOM 0 H THR A 26 -8.945 -8.737 0.778 1.00 0.00 H new ATOM 0 HA THR A 26 -6.201 -8.546 0.606 1.00 0.00 H new ATOM 0 HB THR A 26 -7.856 -11.113 0.509 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.938 -10.846 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.085 -12.044 1.943 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.442 -11.475 0.385 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.205 -10.499 1.855 1.00 0.00 H new ATOM 257 N SER A 27 -7.408 -9.509 -2.200 1.00 0.00 N ATOM 258 CA SER A 27 -7.095 -9.875 -3.581 1.00 0.00 C ATOM 259 C SER A 27 -5.833 -9.152 -4.079 1.00 0.00 C ATOM 260 O SER A 27 -5.861 -7.948 -4.360 1.00 0.00 O ATOM 261 CB SER A 27 -8.286 -9.539 -4.480 1.00 0.00 C ATOM 262 OG SER A 27 -9.498 -10.014 -3.914 1.00 0.00 O ATOM 0 H SER A 27 -8.367 -9.189 -2.062 1.00 0.00 H new ATOM 0 HA SER A 27 -6.899 -10.947 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.345 -8.460 -4.624 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.141 -9.984 -5.464 1.00 0.00 H new ATOM 0 HG SER A 27 -10.106 -9.260 -3.764 1.00 0.00 H new ATOM 268 N ARG A 28 -4.738 -9.904 -4.190 1.00 0.00 N ATOM 269 CA ARG A 28 -3.448 -9.358 -4.615 1.00 0.00 C ATOM 270 C ARG A 28 -3.526 -8.805 -6.040 1.00 0.00 C ATOM 271 O ARG A 28 -2.742 -7.933 -6.418 1.00 0.00 O ATOM 272 CB ARG A 28 -2.359 -10.439 -4.535 1.00 0.00 C ATOM 273 CG ARG A 28 -0.965 -9.935 -4.904 1.00 0.00 C ATOM 274 CD ARG A 28 0.066 -11.057 -4.907 1.00 0.00 C ATOM 275 NE ARG A 28 -0.244 -12.083 -5.904 1.00 0.00 N ATOM 276 CZ ARG A 28 0.480 -13.187 -6.096 1.00 0.00 C ATOM 277 NH1 ARG A 28 1.592 -13.392 -5.398 1.00 0.00 N ATOM 278 NH2 ARG A 28 0.096 -14.080 -6.997 1.00 0.00 N ATOM 0 H ARG A 28 -4.719 -10.904 -3.989 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.192 -8.540 -3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.334 -10.842 -3.523 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.626 -11.261 -5.199 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.997 -9.470 -5.889 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.659 -9.164 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.053 -10.642 -5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.108 -11.513 -3.918 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.067 -11.945 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.897 -12.703 -4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.141 -14.238 -5.550 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.752 -13.922 -7.542 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.648 -14.925 -7.145 1.00 0.00 H new ATOM 292 N VAL A 29 -4.476 -9.316 -6.820 1.00 0.00 N ATOM 293 CA VAL A 29 -4.682 -8.861 -8.199 1.00 0.00 C ATOM 294 C VAL A 29 -4.855 -7.339 -8.254 1.00 0.00 C ATOM 295 O VAL A 29 -4.484 -6.692 -9.234 1.00 0.00 O ATOM 296 CB VAL A 29 -5.919 -9.545 -8.840 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.142 -9.051 -10.271 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.767 -11.066 -8.810 1.00 0.00 C ATOM 0 H VAL A 29 -5.120 -10.049 -6.522 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.794 -9.140 -8.766 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.796 -9.275 -8.253 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.015 -9.547 -10.695 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.305 -7.973 -10.263 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.265 -9.280 -10.876 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.644 -11.528 -9.264 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.876 -11.354 -9.368 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.673 -11.402 -7.777 1.00 0.00 H new ATOM 308 N VAL A 30 -5.413 -6.779 -7.185 1.00 0.00 N ATOM 309 CA VAL A 30 -5.628 -5.339 -7.088 1.00 0.00 C ATOM 310 C VAL A 30 -4.627 -4.714 -6.118 1.00 0.00 C ATOM 311 O VAL A 30 -4.005 -3.691 -6.414 1.00 0.00 O ATOM 312 CB VAL A 30 -7.068 -5.024 -6.610 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.297 -3.515 -6.512 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.095 -5.675 -7.536 1.00 0.00 C ATOM 0 H VAL A 30 -5.726 -7.305 -6.369 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.485 -4.915 -8.082 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.194 -5.444 -5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.315 -3.323 -6.174 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.592 -3.085 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.147 -3.060 -7.491 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.100 -5.443 -7.185 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.967 -5.292 -8.548 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.951 -6.755 -7.536 1.00 0.00 H new ATOM 324 N ALA A 31 -4.481 -5.339 -4.954 1.00 0.00 N ATOM 325 CA ALA A 31 -3.593 -4.836 -3.916 1.00 0.00 C ATOM 326 C ALA A 31 -2.142 -5.205 -4.221 1.00 0.00 C ATOM 327 O ALA A 31 -1.752 -6.366 -4.106 1.00 0.00 O ATOM 328 CB ALA A 31 -4.016 -5.377 -2.555 1.00 0.00 C ATOM 0 H ALA A 31 -4.970 -6.199 -4.707 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.665 -3.749 -3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.345 -4.994 -1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.035 -5.058 -2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.971 -6.466 -2.566 1.00 0.00 H new ATOM 334 N HIS A 32 -1.357 -4.210 -4.626 1.00 0.00 N ATOM 335 CA HIS A 32 0.054 -4.411 -4.950 1.00 0.00 C ATOM 336 C HIS A 32 0.847 -4.722 -3.683 1.00 0.00 C ATOM 337 O HIS A 32 0.677 -4.056 -2.660 1.00 0.00 O ATOM 338 CB HIS A 32 0.623 -3.163 -5.645 1.00 0.00 C ATOM 339 CG HIS A 32 2.005 -3.348 -6.204 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.275 -3.383 -7.555 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.201 -3.496 -5.583 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.569 -3.548 -7.740 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.155 -3.617 -6.560 1.00 0.00 N ATOM 0 H HIS A 32 -1.677 -3.248 -4.739 1.00 0.00 H new ATOM 0 HA HIS A 32 0.140 -5.258 -5.631 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.048 -2.873 -6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.639 -2.339 -4.932 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.371 -3.515 -4.517 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.066 -3.615 -8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.155 -3.740 -6.401 1.00 0.00 H new ATOM 352 N VAL A 33 1.715 -5.725 -3.764 1.00 0.00 N ATOM 353 CA VAL A 33 2.514 -6.158 -2.623 1.00 0.00 C ATOM 354 C VAL A 33 3.812 -5.356 -2.519 1.00 0.00 C ATOM 355 O VAL A 33 4.667 -5.419 -3.410 1.00 0.00 O ATOM 356 CB VAL A 33 2.867 -7.666 -2.714 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.669 -8.115 -1.493 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.606 -8.510 -2.871 1.00 0.00 C ATOM 0 H VAL A 33 1.884 -6.258 -4.617 1.00 0.00 H new ATOM 0 HA VAL A 33 1.907 -5.985 -1.735 1.00 0.00 H new ATOM 0 HB VAL A 33 3.487 -7.812 -3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.903 -9.176 -1.582 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.595 -7.542 -1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.082 -7.948 -0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.879 -9.564 -2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.954 -8.354 -2.011 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.083 -8.217 -3.781 1.00 0.00 H new ATOM 368 N LEU A 34 3.937 -4.591 -1.442 1.00 0.00 N ATOM 369 CA LEU A 34 5.188 -3.920 -1.103 1.00 0.00 C ATOM 370 C LEU A 34 6.213 -4.942 -0.614 1.00 0.00 C ATOM 371 O LEU A 34 5.846 -5.937 0.013 1.00 0.00 O ATOM 372 CB LEU A 34 4.956 -2.861 -0.012 1.00 0.00 C ATOM 373 CG LEU A 34 4.310 -1.551 -0.486 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.014 -0.639 0.699 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.211 -0.842 -1.492 1.00 0.00 C ATOM 0 H LEU A 34 3.179 -4.418 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 34 5.566 -3.426 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.326 -3.296 0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.914 -2.626 0.451 1.00 0.00 H new ATOM 0 HG LEU A 34 3.368 -1.793 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.557 0.284 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.331 -1.142 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.943 -0.406 1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.736 0.084 -1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.169 -0.614 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.372 -1.488 -2.355 1.00 0.00 H new ATOM 387 N PRO A 35 7.514 -4.703 -0.877 1.00 0.00 N ATOM 388 CA PRO A 35 8.595 -5.604 -0.442 1.00 0.00 C ATOM 389 C PRO A 35 8.579 -5.852 1.072 1.00 0.00 C ATOM 390 O PRO A 35 9.056 -6.883 1.550 1.00 0.00 O ATOM 391 CB PRO A 35 9.877 -4.859 -0.858 1.00 0.00 C ATOM 392 CG PRO A 35 9.450 -3.934 -1.950 1.00 0.00 C ATOM 393 CD PRO A 35 8.034 -3.541 -1.629 1.00 0.00 C ATOM 0 HA PRO A 35 8.502 -6.594 -0.889 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.304 -4.309 -0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.642 -5.553 -1.206 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.097 -3.058 -1.995 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.508 -4.424 -2.922 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.996 -2.629 -1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.454 -3.356 -2.533 1.00 0.00 H new ATOM 401 N CYS A 36 8.006 -4.910 1.816 1.00 0.00 N ATOM 402 CA CYS A 36 7.964 -4.982 3.280 1.00 0.00 C ATOM 403 C CYS A 36 6.718 -5.739 3.751 1.00 0.00 C ATOM 404 O CYS A 36 6.434 -5.803 4.946 1.00 0.00 O ATOM 405 CB CYS A 36 7.990 -3.564 3.860 1.00 0.00 C ATOM 406 SG CYS A 36 8.048 -3.448 5.682 1.00 0.00 S ATOM 0 H CYS A 36 7.560 -4.079 1.428 1.00 0.00 H new ATOM 0 HA CYS A 36 8.837 -5.529 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.857 -3.042 3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.105 -3.033 3.509 1.00 0.00 H new ATOM 411 N GLY A 37 5.969 -6.298 2.798 1.00 0.00 N ATOM 412 CA GLY A 37 4.843 -7.163 3.129 1.00 0.00 C ATOM 413 C GLY A 37 3.534 -6.415 3.300 1.00 0.00 C ATOM 414 O GLY A 37 2.626 -6.895 3.982 1.00 0.00 O ATOM 0 H GLY A 37 6.123 -6.166 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.726 -7.910 2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.067 -7.702 4.050 1.00 0.00 H new ATOM 418 N HIS A 38 3.429 -5.239 2.689 1.00 0.00 N ATOM 419 CA HIS A 38 2.191 -4.452 2.753 1.00 0.00 C ATOM 420 C HIS A 38 1.402 -4.569 1.456 1.00 0.00 C ATOM 421 O HIS A 38 1.966 -4.857 0.405 1.00 0.00 O ATOM 422 CB HIS A 38 2.503 -2.981 3.025 1.00 0.00 C ATOM 423 CG HIS A 38 3.274 -2.754 4.275 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.910 -3.244 5.506 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.419 -2.066 4.469 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.826 -2.847 6.389 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.767 -2.126 5.808 1.00 0.00 N ATOM 0 H HIS A 38 4.177 -4.808 2.146 1.00 0.00 H new ATOM 0 HA HIS A 38 1.589 -4.850 3.570 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.065 -2.577 2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.567 -2.425 3.080 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.086 -3.810 5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.976 -1.550 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.802 -3.084 7.442 1.00 0.00 H new ATOM 435 N LEU A 39 0.095 -4.349 1.545 1.00 0.00 N ATOM 436 CA LEU A 39 -0.780 -4.335 0.382 1.00 0.00 C ATOM 437 C LEU A 39 -1.383 -2.943 0.187 1.00 0.00 C ATOM 438 O LEU A 39 -1.794 -2.299 1.156 1.00 0.00 O ATOM 439 CB LEU A 39 -1.900 -5.362 0.572 1.00 0.00 C ATOM 440 CG LEU A 39 -1.480 -6.837 0.473 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.643 -7.757 0.844 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.975 -7.154 -0.931 1.00 0.00 C ATOM 0 H LEU A 39 -0.387 -4.175 2.427 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.197 -4.591 -0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.355 -5.198 1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.671 -5.173 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.669 -7.010 1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.324 -8.796 0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.959 -7.549 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.476 -7.582 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.682 -8.202 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.767 -6.962 -1.655 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.115 -6.525 -1.159 1.00 0.00 H new ATOM 454 N LEU A 40 -1.419 -2.478 -1.061 1.00 0.00 N ATOM 455 CA LEU A 40 -2.061 -1.206 -1.405 1.00 0.00 C ATOM 456 C LEU A 40 -2.390 -1.141 -2.898 1.00 0.00 C ATOM 457 O LEU A 40 -1.668 -1.693 -3.725 1.00 0.00 O ATOM 458 CB LEU A 40 -1.197 0.008 -0.985 1.00 0.00 C ATOM 459 CG LEU A 40 0.326 -0.224 -0.872 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.913 -0.765 -2.171 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.028 1.072 -0.466 1.00 0.00 C ATOM 0 H LEU A 40 -1.008 -2.966 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.994 -1.157 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.366 0.809 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.558 0.364 -0.020 1.00 0.00 H new ATOM 0 HG LEU A 40 0.492 -0.976 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.986 -0.915 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.439 -1.715 -2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.734 -0.052 -2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.101 0.896 -0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.839 1.839 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.646 1.406 0.498 1.00 0.00 H new ATOM 473 N HIS A 41 -3.498 -0.472 -3.226 1.00 0.00 N ATOM 474 CA HIS A 41 -3.919 -0.298 -4.621 1.00 0.00 C ATOM 475 C HIS A 41 -2.842 0.424 -5.440 1.00 0.00 C ATOM 476 O HIS A 41 -2.009 1.151 -4.887 1.00 0.00 O ATOM 477 CB HIS A 41 -5.269 0.450 -4.724 1.00 0.00 C ATOM 478 CG HIS A 41 -5.711 1.148 -3.474 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.476 0.572 -2.489 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.451 2.399 -3.054 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.645 1.480 -1.520 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.033 2.615 -1.809 1.00 0.00 N ATOM 0 H HIS A 41 -4.122 -0.041 -2.544 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.058 -1.295 -5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.198 1.185 -5.525 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.040 -0.264 -5.014 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.849 -0.378 -2.495 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.875 3.129 -3.603 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.210 1.307 -0.616 1.00 0.00 H new ATOM 490 N ARG A 42 -2.899 0.227 -6.761 1.00 0.00 N ATOM 491 CA ARG A 42 -1.865 0.687 -7.699 1.00 0.00 C ATOM 492 C ARG A 42 -1.443 2.140 -7.444 1.00 0.00 C ATOM 493 O ARG A 42 -0.269 2.415 -7.194 1.00 0.00 O ATOM 494 CB ARG A 42 -2.360 0.537 -9.149 1.00 0.00 C ATOM 495 CG ARG A 42 -2.728 -0.893 -9.550 1.00 0.00 C ATOM 496 CD ARG A 42 -1.561 -1.858 -9.378 1.00 0.00 C ATOM 497 NE ARG A 42 -1.875 -3.202 -9.879 1.00 0.00 N ATOM 498 CZ ARG A 42 -1.669 -4.330 -9.194 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.256 -4.278 -7.937 1.00 0.00 N ATOM 500 NH2 ARG A 42 -1.897 -5.506 -9.763 1.00 0.00 N ATOM 0 H ARG A 42 -3.671 -0.261 -7.215 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.988 0.060 -7.538 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.232 1.176 -9.290 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.585 0.902 -9.823 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.570 -1.232 -8.946 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.056 -0.904 -10.589 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.690 -1.470 -9.906 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.294 -1.918 -8.323 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.278 -3.279 -10.813 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.095 -3.375 -7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.099 -5.141 -7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.230 -5.551 -10.726 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.739 -6.366 -9.238 1.00 0.00 H new ATOM 514 N THR A 43 -2.399 3.062 -7.506 1.00 0.00 N ATOM 515 CA THR A 43 -2.106 4.484 -7.334 1.00 0.00 C ATOM 516 C THR A 43 -1.435 4.745 -5.981 1.00 0.00 C ATOM 517 O THR A 43 -0.397 5.405 -5.904 1.00 0.00 O ATOM 518 CB THR A 43 -3.396 5.331 -7.450 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.079 5.002 -8.668 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.085 6.827 -7.428 1.00 0.00 C ATOM 0 H THR A 43 -3.383 2.852 -7.674 1.00 0.00 H new ATOM 0 HA THR A 43 -1.420 4.778 -8.128 1.00 0.00 H new ATOM 0 HB THR A 43 -4.029 5.103 -6.593 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.897 5.538 -8.740 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.013 7.393 -7.511 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.588 7.081 -6.492 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.432 7.075 -8.265 1.00 0.00 H new ATOM 528 N CYS A 44 -2.020 4.186 -4.925 1.00 0.00 N ATOM 529 CA CYS A 44 -1.504 4.360 -3.564 1.00 0.00 C ATOM 530 C CYS A 44 -0.081 3.804 -3.443 1.00 0.00 C ATOM 531 O CYS A 44 0.713 4.282 -2.631 1.00 0.00 O ATOM 532 CB CYS A 44 -2.443 3.677 -2.558 1.00 0.00 C ATOM 533 SG CYS A 44 -3.297 4.811 -1.416 1.00 0.00 S ATOM 0 H CYS A 44 -2.856 3.605 -4.983 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.464 5.426 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.191 3.108 -3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.866 2.961 -1.973 1.00 0.00 H new ATOM 538 N TYR A 45 0.229 2.798 -4.261 1.00 0.00 N ATOM 539 CA TYR A 45 1.563 2.199 -4.288 1.00 0.00 C ATOM 540 C TYR A 45 2.593 3.211 -4.778 1.00 0.00 C ATOM 541 O TYR A 45 3.583 3.488 -4.097 1.00 0.00 O ATOM 542 CB TYR A 45 1.566 0.957 -5.197 1.00 0.00 C ATOM 543 CG TYR A 45 2.952 0.437 -5.554 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.779 -0.131 -4.591 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.427 0.507 -6.862 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.035 -0.611 -4.919 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.680 0.029 -7.195 1.00 0.00 C ATOM 548 CZ TYR A 45 5.479 -0.530 -6.222 1.00 0.00 C ATOM 549 OH TYR A 45 6.729 -1.014 -6.550 1.00 0.00 O ATOM 0 H TYR A 45 -0.430 2.379 -4.917 1.00 0.00 H new ATOM 0 HA TYR A 45 1.829 1.897 -3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.009 0.160 -4.704 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.033 1.195 -6.118 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.435 -0.199 -3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.805 0.943 -7.630 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.665 -1.047 -4.158 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.032 0.093 -8.214 1.00 0.00 H new ATOM 0 HH TYR A 45 6.890 -0.882 -7.508 1.00 0.00 H new ATOM 559 N GLU A 46 2.337 3.764 -5.958 1.00 0.00 N ATOM 560 CA GLU A 46 3.272 4.681 -6.597 1.00 0.00 C ATOM 561 C GLU A 46 3.497 5.921 -5.746 1.00 0.00 C ATOM 562 O GLU A 46 4.634 6.313 -5.511 1.00 0.00 O ATOM 563 CB GLU A 46 2.760 5.089 -7.982 1.00 0.00 C ATOM 564 CG GLU A 46 2.554 3.915 -8.925 1.00 0.00 C ATOM 565 CD GLU A 46 2.101 4.353 -10.303 1.00 0.00 C ATOM 566 OE1 GLU A 46 0.888 4.577 -10.488 1.00 0.00 O ATOM 567 OE2 GLU A 46 2.954 4.471 -11.208 1.00 0.00 O ATOM 0 H GLU A 46 1.486 3.592 -6.493 1.00 0.00 H new ATOM 0 HA GLU A 46 4.224 4.161 -6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.817 5.623 -7.869 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.468 5.785 -8.431 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.485 3.355 -9.013 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.813 3.237 -8.501 1.00 0.00 H new ATOM 574 N GLU A 47 2.412 6.526 -5.277 1.00 0.00 N ATOM 575 CA GLU A 47 2.495 7.772 -4.526 1.00 0.00 C ATOM 576 C GLU A 47 3.337 7.620 -3.258 1.00 0.00 C ATOM 577 O GLU A 47 4.197 8.461 -2.980 1.00 0.00 O ATOM 578 CB GLU A 47 1.089 8.272 -4.190 1.00 0.00 C ATOM 579 CG GLU A 47 0.219 8.471 -5.428 1.00 0.00 C ATOM 580 CD GLU A 47 0.904 9.315 -6.495 1.00 0.00 C ATOM 581 OE1 GLU A 47 1.220 10.495 -6.218 1.00 0.00 O ATOM 582 OE2 GLU A 47 1.152 8.797 -7.607 1.00 0.00 O ATOM 0 H GLU A 47 1.463 6.173 -5.404 1.00 0.00 H new ATOM 0 HA GLU A 47 2.996 8.510 -5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.605 7.559 -3.523 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.164 9.215 -3.649 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.037 7.498 -5.848 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.717 8.949 -5.137 1.00 0.00 H new ATOM 589 N MET A 48 3.112 6.544 -2.504 1.00 0.00 N ATOM 590 CA MET A 48 3.863 6.322 -1.270 1.00 0.00 C ATOM 591 C MET A 48 5.336 6.080 -1.590 1.00 0.00 C ATOM 592 O MET A 48 6.226 6.642 -0.949 1.00 0.00 O ATOM 593 CB MET A 48 3.309 5.125 -0.482 1.00 0.00 C ATOM 594 CG MET A 48 3.861 5.029 0.939 1.00 0.00 C ATOM 595 SD MET A 48 3.870 3.347 1.583 1.00 0.00 S ATOM 596 CE MET A 48 5.122 2.608 0.536 1.00 0.00 C ATOM 0 H MET A 48 2.425 5.822 -2.722 1.00 0.00 H new ATOM 0 HA MET A 48 3.760 7.216 -0.655 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.222 5.200 -0.438 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.544 4.206 -1.018 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.877 5.423 0.955 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.264 5.660 1.597 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.617 1.801 1.075 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.654 2.210 -0.364 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.857 3.364 0.259 1.00 0.00 H new ATOM 606 N LEU A 49 5.578 5.244 -2.597 1.00 0.00 N ATOM 607 CA LEU A 49 6.934 4.894 -3.015 1.00 0.00 C ATOM 608 C LEU A 49 7.633 6.098 -3.655 1.00 0.00 C ATOM 609 O LEU A 49 8.860 6.218 -3.612 1.00 0.00 O ATOM 610 CB LEU A 49 6.888 3.715 -4.001 1.00 0.00 C ATOM 611 CG LEU A 49 8.254 3.139 -4.412 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.988 2.568 -3.200 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.089 2.073 -5.494 1.00 0.00 C ATOM 0 H LEU A 49 4.845 4.792 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 49 7.505 4.600 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.296 2.915 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.364 4.037 -4.901 1.00 0.00 H new ATOM 0 HG LEU A 49 8.854 3.951 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.951 2.166 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.146 3.357 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.391 1.772 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.068 1.680 -5.769 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.466 1.263 -5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.616 2.515 -6.371 1.00 0.00 H new ATOM 625 N LYS A 50 6.837 6.980 -4.246 1.00 0.00 N ATOM 626 CA LYS A 50 7.345 8.188 -4.890 1.00 0.00 C ATOM 627 C LYS A 50 7.900 9.148 -3.839 1.00 0.00 C ATOM 628 O LYS A 50 8.875 9.864 -4.082 1.00 0.00 O ATOM 629 CB LYS A 50 6.221 8.839 -5.720 1.00 0.00 C ATOM 630 CG LYS A 50 6.604 10.128 -6.453 1.00 0.00 C ATOM 631 CD LYS A 50 6.281 11.381 -5.638 1.00 0.00 C ATOM 632 CE LYS A 50 4.806 11.437 -5.244 1.00 0.00 C ATOM 633 NZ LYS A 50 3.898 11.376 -6.424 1.00 0.00 N ATOM 0 H LYS A 50 5.823 6.880 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 50 8.161 7.933 -5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.870 8.115 -6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.382 9.054 -5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.670 10.110 -6.680 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.076 10.172 -7.406 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.898 11.399 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.536 12.268 -6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.581 10.608 -4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.616 12.356 -4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.909 11.366 -6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.057 12.208 -7.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.093 10.511 -6.968 1.00 0.00 H new ATOM 647 N GLU A 51 7.275 9.149 -2.667 1.00 0.00 N ATOM 648 CA GLU A 51 7.774 9.914 -1.532 1.00 0.00 C ATOM 649 C GLU A 51 8.961 9.185 -0.905 1.00 0.00 C ATOM 650 O GLU A 51 10.059 9.734 -0.795 1.00 0.00 O ATOM 651 CB GLU A 51 6.658 10.121 -0.501 1.00 0.00 C ATOM 652 CG GLU A 51 5.510 10.992 -1.002 1.00 0.00 C ATOM 653 CD GLU A 51 5.955 12.410 -1.319 1.00 0.00 C ATOM 654 OE1 GLU A 51 6.231 13.174 -0.370 1.00 0.00 O ATOM 655 OE2 GLU A 51 6.042 12.765 -2.512 1.00 0.00 O ATOM 0 H GLU A 51 6.419 8.627 -2.478 1.00 0.00 H new ATOM 0 HA GLU A 51 8.105 10.894 -1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.262 9.149 -0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.083 10.576 0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.079 10.541 -1.896 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.723 11.021 -0.248 1.00 0.00 H new ATOM 662 N GLY A 52 8.733 7.932 -0.516 1.00 0.00 N ATOM 663 CA GLY A 52 9.803 7.099 0.007 1.00 0.00 C ATOM 664 C GLY A 52 9.951 7.187 1.515 1.00 0.00 C ATOM 665 O GLY A 52 10.968 6.756 2.064 1.00 0.00 O ATOM 0 H GLY A 52 7.821 7.477 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.616 6.062 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.743 7.391 -0.461 1.00 0.00 H new ATOM 669 N TYR A 53 8.945 7.739 2.190 1.00 0.00 N ATOM 670 CA TYR A 53 8.957 7.828 3.653 1.00 0.00 C ATOM 671 C TYR A 53 8.660 6.461 4.271 1.00 0.00 C ATOM 672 O TYR A 53 8.342 5.507 3.554 1.00 0.00 O ATOM 673 CB TYR A 53 7.947 8.881 4.144 1.00 0.00 C ATOM 674 CG TYR A 53 6.491 8.572 3.820 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.998 8.725 2.529 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.607 8.142 4.808 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.674 8.460 2.231 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.282 7.874 4.515 1.00 0.00 C ATOM 679 CZ TYR A 53 3.821 8.035 3.227 1.00 0.00 C ATOM 680 OH TYR A 53 2.500 7.771 2.930 1.00 0.00 O ATOM 0 H TYR A 53 8.112 8.131 1.751 1.00 0.00 H new ATOM 0 HA TYR A 53 9.951 8.141 3.972 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.049 8.986 5.224 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.206 9.844 3.704 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.662 9.057 1.744 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.963 8.016 5.820 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.310 8.585 1.222 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.612 7.540 5.293 1.00 0.00 H new ATOM 0 HH TYR A 53 2.391 7.701 1.959 1.00 0.00 H new ATOM 690 N ARG A 54 8.770 6.366 5.596 1.00 0.00 N ATOM 691 CA ARG A 54 8.530 5.106 6.301 1.00 0.00 C ATOM 692 C ARG A 54 7.132 4.577 5.992 1.00 0.00 C ATOM 693 O ARG A 54 6.146 5.302 6.123 1.00 0.00 O ATOM 694 CB ARG A 54 8.682 5.288 7.818 1.00 0.00 C ATOM 695 CG ARG A 54 10.090 5.657 8.275 1.00 0.00 C ATOM 696 CD ARG A 54 11.118 4.606 7.868 1.00 0.00 C ATOM 697 NE ARG A 54 12.426 4.847 8.485 1.00 0.00 N ATOM 698 CZ ARG A 54 13.587 4.440 7.970 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.620 3.827 6.794 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.718 4.655 8.632 1.00 0.00 N ATOM 0 H ARG A 54 9.024 7.146 6.203 1.00 0.00 H new ATOM 0 HA ARG A 54 9.272 4.387 5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.992 6.064 8.149 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.384 4.364 8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.369 6.621 7.848 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.100 5.773 9.359 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.759 3.618 8.155 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.224 4.604 6.783 1.00 0.00 H new ATOM 0 HE ARG A 54 12.450 5.360 9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.755 3.665 6.279 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.511 3.518 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.698 5.131 9.534 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.606 4.344 8.239 1.00 0.00 H new ATOM 714 N CYS A 55 7.058 3.316 5.572 1.00 0.00 N ATOM 715 CA CYS A 55 5.783 2.684 5.247 1.00 0.00 C ATOM 716 C CYS A 55 4.793 2.786 6.409 1.00 0.00 C ATOM 717 O CYS A 55 4.950 2.111 7.431 1.00 0.00 O ATOM 718 CB CYS A 55 5.986 1.217 4.868 1.00 0.00 C ATOM 719 SG CYS A 55 7.284 0.358 5.794 1.00 0.00 S ATOM 0 H CYS A 55 7.870 2.711 5.449 1.00 0.00 H new ATOM 0 HA CYS A 55 5.366 3.219 4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.045 0.686 5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.222 1.161 3.805 1.00 0.00 H new ATOM 724 N PRO A 56 3.738 3.609 6.250 1.00 0.00 N ATOM 725 CA PRO A 56 2.772 3.875 7.320 1.00 0.00 C ATOM 726 C PRO A 56 2.050 2.613 7.788 1.00 0.00 C ATOM 727 O PRO A 56 1.623 2.533 8.936 1.00 0.00 O ATOM 728 CB PRO A 56 1.785 4.874 6.691 1.00 0.00 C ATOM 729 CG PRO A 56 1.961 4.719 5.221 1.00 0.00 C ATOM 730 CD PRO A 56 3.401 4.345 5.014 1.00 0.00 C ATOM 0 HA PRO A 56 3.261 4.260 8.215 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.760 4.657 6.990 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.001 5.894 7.009 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.297 3.949 4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.719 5.645 4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.533 3.725 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.031 5.225 4.884 1.00 0.00 H new ATOM 738 N LEU A 57 1.946 1.614 6.907 1.00 0.00 N ATOM 739 CA LEU A 57 1.235 0.378 7.235 1.00 0.00 C ATOM 740 C LEU A 57 1.952 -0.387 8.353 1.00 0.00 C ATOM 741 O LEU A 57 1.385 -1.290 8.964 1.00 0.00 O ATOM 742 CB LEU A 57 1.079 -0.518 5.995 1.00 0.00 C ATOM 743 CG LEU A 57 0.440 0.147 4.755 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.511 0.707 3.819 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.476 -0.831 4.017 1.00 0.00 C ATOM 0 H LEU A 57 2.343 1.637 5.968 1.00 0.00 H new ATOM 0 HA LEU A 57 0.241 0.654 7.586 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.064 -0.892 5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.476 -1.383 6.270 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.171 0.981 5.102 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.034 1.169 2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.103 1.453 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.161 -0.102 3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.912 -0.337 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.102 -1.695 3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.272 -1.159 4.686 1.00 0.00 H new ATOM 757 N CYS A 58 3.208 -0.023 8.612 1.00 0.00 N ATOM 758 CA CYS A 58 3.980 -0.626 9.701 1.00 0.00 C ATOM 759 C CYS A 58 3.494 -0.106 11.058 1.00 0.00 C ATOM 760 O CYS A 58 3.509 -0.834 12.053 1.00 0.00 O ATOM 761 CB CYS A 58 5.487 -0.347 9.516 1.00 0.00 C ATOM 762 SG CYS A 58 6.446 -1.761 8.886 1.00 0.00 S ATOM 0 H CYS A 58 3.714 0.687 8.083 1.00 0.00 H new ATOM 0 HA CYS A 58 3.827 -1.705 9.675 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.607 0.491 8.830 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.906 -0.038 10.473 1.00 0.00 H new ATOM 767 N MET A 59 3.045 1.152 11.085 1.00 0.00 N ATOM 768 CA MET A 59 2.643 1.807 12.335 1.00 0.00 C ATOM 769 C MET A 59 1.128 2.005 12.398 1.00 0.00 C ATOM 770 O MET A 59 0.560 2.218 13.473 1.00 0.00 O ATOM 771 CB MET A 59 3.344 3.168 12.472 1.00 0.00 C ATOM 772 CG MET A 59 4.861 3.100 12.338 1.00 0.00 C ATOM 773 SD MET A 59 5.612 1.929 13.489 1.00 0.00 S ATOM 774 CE MET A 59 5.104 2.619 15.063 1.00 0.00 C ATOM 0 H MET A 59 2.950 1.738 10.256 1.00 0.00 H new ATOM 0 HA MET A 59 2.941 1.158 13.159 1.00 0.00 H new ATOM 0 HB2 MET A 59 2.952 3.845 11.713 1.00 0.00 H new ATOM 0 HB3 MET A 59 3.094 3.598 13.442 1.00 0.00 H new ATOM 0 HG2 MET A 59 5.119 2.816 11.318 1.00 0.00 H new ATOM 0 HG3 MET A 59 5.281 4.091 12.509 1.00 0.00 H new ATOM 0 HE1 MET A 59 5.685 2.163 15.865 1.00 0.00 H new ATOM 0 HE2 MET A 59 5.272 3.696 15.060 1.00 0.00 H new ATOM 0 HE3 MET A 59 4.045 2.418 15.224 1.00 0.00 H new ATOM 784 N HIS A 60 0.476 1.932 11.242 1.00 0.00 N ATOM 785 CA HIS A 60 -0.954 2.203 11.132 1.00 0.00 C ATOM 786 C HIS A 60 -1.639 1.131 10.292 1.00 0.00 C ATOM 787 O HIS A 60 -1.139 0.749 9.234 1.00 0.00 O ATOM 788 CB HIS A 60 -1.194 3.586 10.500 1.00 0.00 C ATOM 789 CG HIS A 60 -0.767 4.737 11.364 1.00 0.00 C ATOM 790 ND1 HIS A 60 0.477 5.327 11.279 1.00 0.00 N ATOM 791 CD2 HIS A 60 -1.435 5.413 12.328 1.00 0.00 C ATOM 792 CE1 HIS A 60 0.553 6.313 12.155 1.00 0.00 C ATOM 793 NE2 HIS A 60 -0.593 6.387 12.802 1.00 0.00 N ATOM 0 H HIS A 60 0.921 1.684 10.358 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.378 2.192 12.136 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.658 3.639 9.552 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.255 3.690 10.272 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.444 5.221 12.662 1.00 0.00 H new ATOM 0 HE1 HIS A 60 1.410 6.951 12.314 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -0.817 7.059 13.536 1.00 0.00 H new ATOM 802 N SER A 61 -2.776 0.654 10.775 1.00 0.00 N ATOM 803 CA SER A 61 -3.582 -0.323 10.059 1.00 0.00 C ATOM 804 C SER A 61 -5.060 -0.129 10.416 1.00 0.00 C ATOM 805 O SER A 61 -5.577 -0.852 11.296 1.00 0.00 O ATOM 806 CB SER A 61 -3.098 -1.746 10.382 1.00 0.00 C ATOM 807 OG SER A 61 -2.894 -1.919 11.776 1.00 0.00 O ATOM 808 OXT SER A 61 -5.686 0.790 9.849 1.00 0.00 O ATOM 0 H SER A 61 -3.166 0.934 11.675 1.00 0.00 H new ATOM 0 HA SER A 61 -3.472 -0.176 8.984 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.831 -2.471 10.027 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.168 -1.946 9.849 1.00 0.00 H new ATOM 0 HG SER A 61 -3.692 -1.625 12.262 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -5.207 3.914 -0.399 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.661 -1.767 6.562 1.00 0.00 ZN