USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot -150:sc= 1.26 USER MOD Set 1.2: A 29 CYS SG : rot 133:sc= 1 USER MOD Set 1.3: A 55 CYS SG : rot -44:sc= 0.337 USER MOD Set 1.4: A 58 CYS SG : rot 153:sc= -1.55 USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -8.91! C(o=-8.9!,f=-9.4!) USER MOD Set 3.1: A 9 CYS SG : rot 138:sc= 1.03 USER MOD Set 3.2: A 12 CYS SG : rot -45:sc= -0.351 USER MOD Set 3.3: A 23 MET CE :methyl -174:sc= -2.51! (180deg=-2.06!) USER MOD Set 3.4: A 34 HIS : no HD1:sc= -1.19 K(o=-4.2,f=-12!) USER MOD Set 3.5: A 37 CYS SG : rot -173:sc= -1.23 USER MOD Set 4.1: A 10 THR OG1 : rot 70:sc= -0.299 USER MOD Set 4.2: A 31 GLN : amide:sc= 0.00148 X(o=-0.3,f=-0.16) USER MOD Single : A 13 GLN : amide:sc= -4.86! K(o=-4.9!,f=-1.3) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0503 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.842 K(o=-0.84,f=-5.2!) USER MOD Single : A 38 HIS : no HE2:sc= 0.549 K(o=0.55,f=-7!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0786 X(o=-0.079,f=-0.079) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -144:sc=0.000645 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.016 -0.532 -4.204 1.00 0.00 N ATOM 60 CA GLY A 7 -11.766 -1.207 -3.909 1.00 0.00 C ATOM 61 C GLY A 7 -11.293 -2.079 -5.055 1.00 0.00 C ATOM 62 O GLY A 7 -11.134 -3.290 -4.899 1.00 0.00 O ATOM 0 HA2 GLY A 7 -11.001 -0.465 -3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.890 -1.821 -3.017 1.00 0.00 H new ATOM 66 N VAL A 8 -11.070 -1.464 -6.212 1.00 0.00 N ATOM 67 CA VAL A 8 -10.614 -2.192 -7.390 1.00 0.00 C ATOM 68 C VAL A 8 -9.347 -1.568 -7.965 1.00 0.00 C ATOM 69 O VAL A 8 -8.949 -0.471 -7.572 1.00 0.00 O ATOM 70 CB VAL A 8 -11.698 -2.227 -8.483 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.396 -3.318 -9.499 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.072 -2.429 -7.864 1.00 0.00 C ATOM 0 H VAL A 8 -11.198 -0.463 -6.359 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.400 -3.211 -7.069 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.697 -1.269 -9.003 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.173 -3.328 -10.264 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.430 -3.124 -9.965 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.369 -4.285 -8.997 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.826 -2.451 -8.651 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.090 -3.372 -7.318 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.287 -1.609 -7.179 1.00 0.00 H new ATOM 82 N CYS A 9 -8.717 -2.274 -8.898 1.00 0.00 N ATOM 83 CA CYS A 9 -7.495 -1.791 -9.529 1.00 0.00 C ATOM 84 C CYS A 9 -7.732 -0.449 -10.217 1.00 0.00 C ATOM 85 O CYS A 9 -8.874 -0.030 -10.409 1.00 0.00 O ATOM 86 CB CYS A 9 -6.981 -2.813 -10.544 1.00 0.00 C ATOM 87 SG CYS A 9 -5.248 -2.559 -11.043 1.00 0.00 S ATOM 0 H CYS A 9 -9.033 -3.184 -9.234 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.744 -1.653 -8.751 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.083 -3.812 -10.121 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.612 -2.777 -11.432 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.641 -3.707 -11.103 1.00 0.00 H new ATOM 92 N THR A 10 -6.644 0.220 -10.586 1.00 0.00 N ATOM 93 CA THR A 10 -6.733 1.514 -11.252 1.00 0.00 C ATOM 94 C THR A 10 -6.199 1.436 -12.678 1.00 0.00 C ATOM 95 O THR A 10 -6.321 2.388 -13.449 1.00 0.00 O ATOM 96 CB THR A 10 -5.952 2.596 -10.482 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.386 2.635 -9.118 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.148 3.962 -11.121 1.00 0.00 C ATOM 0 H THR A 10 -5.692 -0.112 -10.435 1.00 0.00 H new ATOM 0 HA THR A 10 -7.788 1.786 -11.276 1.00 0.00 H new ATOM 0 HB THR A 10 -4.892 2.344 -10.519 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.086 1.824 -8.656 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.587 4.710 -10.560 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.790 3.937 -12.150 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.207 4.220 -11.111 1.00 0.00 H new ATOM 106 N ILE A 11 -5.607 0.297 -13.022 1.00 0.00 N ATOM 107 CA ILE A 11 -5.056 0.095 -14.356 1.00 0.00 C ATOM 108 C ILE A 11 -5.967 -0.792 -15.198 1.00 0.00 C ATOM 109 O ILE A 11 -6.235 -0.498 -16.363 1.00 0.00 O ATOM 110 CB ILE A 11 -3.653 -0.537 -14.296 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.720 0.319 -13.438 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.088 -0.704 -15.699 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.856 0.059 -11.954 1.00 0.00 C ATOM 0 H ILE A 11 -5.497 -0.500 -12.395 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.982 1.079 -14.820 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.733 -1.523 -13.838 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.689 0.132 -13.739 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.923 1.372 -13.634 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.096 -1.152 -15.641 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.745 -1.351 -16.281 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.018 0.271 -16.182 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.165 0.701 -11.407 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.877 0.274 -11.639 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.624 -0.985 -11.745 1.00 0.00 H new ATOM 125 N CYS A 12 -6.441 -1.880 -14.600 1.00 0.00 N ATOM 126 CA CYS A 12 -7.323 -2.811 -15.293 1.00 0.00 C ATOM 127 C CYS A 12 -8.721 -2.794 -14.682 1.00 0.00 C ATOM 128 O CYS A 12 -9.677 -3.283 -15.283 1.00 0.00 O ATOM 129 CB CYS A 12 -6.748 -4.228 -15.238 1.00 0.00 C ATOM 130 SG CYS A 12 -6.605 -4.907 -13.554 1.00 0.00 S ATOM 0 H CYS A 12 -6.229 -2.138 -13.636 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.397 -2.496 -16.334 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.380 -4.888 -15.832 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.762 -4.227 -15.703 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.099 -4.007 -12.765 1.00 0.00 H new ATOM 135 N GLN A 13 -8.830 -2.226 -13.485 1.00 0.00 N ATOM 136 CA GLN A 13 -10.111 -2.146 -12.793 1.00 0.00 C ATOM 137 C GLN A 13 -10.666 -3.538 -12.511 1.00 0.00 C ATOM 138 O GLN A 13 -11.830 -3.820 -12.792 1.00 0.00 O ATOM 139 CB GLN A 13 -11.114 -1.342 -13.623 1.00 0.00 C ATOM 140 CG GLN A 13 -10.796 0.142 -13.692 1.00 0.00 C ATOM 141 CD GLN A 13 -9.814 0.479 -14.797 1.00 0.00 C ATOM 142 OE1 GLN A 13 -10.205 0.926 -15.876 1.00 0.00 O ATOM 143 NE2 GLN A 13 -8.530 0.265 -14.534 1.00 0.00 N ATOM 0 H GLN A 13 -8.048 -1.815 -12.975 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.950 -1.640 -11.841 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -11.142 -1.746 -14.635 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -12.110 -1.472 -13.200 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.719 0.700 -13.849 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.386 0.466 -12.736 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.250 -0.107 -13.626 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.823 0.472 -15.240 1.00 0.00 H new ATOM 152 N GLU A 14 -9.825 -4.403 -11.954 1.00 0.00 N ATOM 153 CA GLU A 14 -10.232 -5.767 -11.635 1.00 0.00 C ATOM 154 C GLU A 14 -10.107 -6.036 -10.138 1.00 0.00 C ATOM 155 O GLU A 14 -9.066 -5.777 -9.536 1.00 0.00 O ATOM 156 CB GLU A 14 -9.385 -6.772 -12.418 1.00 0.00 C ATOM 157 CG GLU A 14 -9.759 -6.869 -13.887 1.00 0.00 C ATOM 158 CD GLU A 14 -11.148 -7.439 -14.100 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.397 -8.578 -13.653 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.986 -6.745 -14.714 1.00 0.00 O ATOM 0 H GLU A 14 -8.858 -4.184 -11.714 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.277 -5.883 -11.921 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.335 -6.491 -12.337 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.488 -7.756 -11.960 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.704 -5.878 -14.338 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.031 -7.495 -14.403 1.00 0.00 H new ATOM 167 N GLU A 15 -11.176 -6.558 -9.545 1.00 0.00 N ATOM 168 CA GLU A 15 -11.186 -6.861 -8.119 1.00 0.00 C ATOM 169 C GLU A 15 -10.396 -8.133 -7.827 1.00 0.00 C ATOM 170 O GLU A 15 -9.877 -8.316 -6.726 1.00 0.00 O ATOM 171 CB GLU A 15 -12.624 -7.015 -7.618 1.00 0.00 C ATOM 172 CG GLU A 15 -13.262 -5.704 -7.187 1.00 0.00 C ATOM 173 CD GLU A 15 -14.348 -5.899 -6.147 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.917 -7.008 -6.083 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.628 -4.940 -5.396 1.00 0.00 O ATOM 0 H GLU A 15 -12.046 -6.780 -10.030 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.712 -6.031 -7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.229 -7.462 -8.407 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.635 -7.708 -6.777 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.493 -5.045 -6.785 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.685 -5.206 -8.059 1.00 0.00 H new ATOM 182 N TYR A 16 -10.309 -9.009 -8.822 1.00 0.00 N ATOM 183 CA TYR A 16 -9.585 -10.266 -8.672 1.00 0.00 C ATOM 184 C TYR A 16 -8.154 -10.018 -8.206 1.00 0.00 C ATOM 185 O TYR A 16 -7.489 -9.091 -8.670 1.00 0.00 O ATOM 186 CB TYR A 16 -9.576 -11.034 -9.995 1.00 0.00 C ATOM 187 CG TYR A 16 -8.394 -10.705 -10.879 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.102 -11.048 -10.500 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.569 -10.050 -12.091 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.019 -10.749 -11.304 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.492 -9.748 -12.902 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.219 -10.099 -12.504 1.00 0.00 C ATOM 193 OH TYR A 16 -5.143 -9.799 -13.308 1.00 0.00 O ATOM 0 H TYR A 16 -10.731 -8.872 -9.741 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.096 -10.862 -7.916 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.575 -12.103 -9.784 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.496 -10.817 -10.538 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.942 -11.557 -9.561 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.564 -9.772 -12.405 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.021 -11.023 -10.995 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.646 -9.240 -13.842 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.456 -9.342 -14.117 1.00 0.00 H new ATOM 203 N SER A 17 -7.685 -10.853 -7.285 1.00 0.00 N ATOM 204 CA SER A 17 -6.334 -10.724 -6.752 1.00 0.00 C ATOM 205 C SER A 17 -5.699 -12.095 -6.542 1.00 0.00 C ATOM 206 O SER A 17 -6.061 -12.824 -5.619 1.00 0.00 O ATOM 207 CB SER A 17 -6.355 -9.952 -5.431 1.00 0.00 C ATOM 208 OG SER A 17 -5.084 -9.976 -4.805 1.00 0.00 O ATOM 0 H SER A 17 -8.221 -11.627 -6.892 1.00 0.00 H new ATOM 0 HA SER A 17 -5.736 -10.173 -7.477 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.654 -8.920 -5.614 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.100 -10.386 -4.764 1.00 0.00 H new ATOM 0 HG SER A 17 -5.124 -9.475 -3.964 1.00 0.00 H new ATOM 214 N GLU A 18 -4.750 -12.439 -7.407 1.00 0.00 N ATOM 215 CA GLU A 18 -4.065 -13.723 -7.317 1.00 0.00 C ATOM 216 C GLU A 18 -2.627 -13.609 -7.816 1.00 0.00 C ATOM 217 O GLU A 18 -2.386 -13.276 -8.976 1.00 0.00 O ATOM 218 CB GLU A 18 -4.814 -14.784 -8.126 1.00 0.00 C ATOM 219 CG GLU A 18 -4.151 -16.151 -8.100 1.00 0.00 C ATOM 220 CD GLU A 18 -4.443 -16.916 -6.823 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.635 -17.124 -6.516 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.479 -17.305 -6.131 1.00 0.00 O ATOM 0 H GLU A 18 -4.438 -11.847 -8.177 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.045 -14.022 -6.269 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.829 -14.875 -7.739 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.896 -14.449 -9.160 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.494 -16.734 -8.955 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.073 -16.030 -8.209 1.00 0.00 H new ATOM 229 N ALA A 19 -1.676 -13.888 -6.931 1.00 0.00 N ATOM 230 CA ALA A 19 -0.263 -13.818 -7.281 1.00 0.00 C ATOM 231 C ALA A 19 0.060 -14.744 -8.449 1.00 0.00 C ATOM 232 O ALA A 19 -0.629 -15.734 -8.696 1.00 0.00 O ATOM 233 CB ALA A 19 0.597 -14.167 -6.075 1.00 0.00 C ATOM 0 H ALA A 19 -1.859 -14.165 -5.966 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.041 -12.796 -7.589 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.650 -14.111 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.395 -13.463 -5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.363 -15.178 -5.741 1.00 0.00 H new ATOM 239 N PRO A 20 1.132 -14.417 -9.186 1.00 0.00 N ATOM 240 CA PRO A 20 1.959 -13.241 -8.901 1.00 0.00 C ATOM 241 C PRO A 20 1.232 -11.935 -9.201 1.00 0.00 C ATOM 242 O PRO A 20 1.779 -10.850 -9.005 1.00 0.00 O ATOM 243 CB PRO A 20 3.156 -13.414 -9.839 1.00 0.00 C ATOM 244 CG PRO A 20 2.642 -14.250 -10.960 1.00 0.00 C ATOM 245 CD PRO A 20 1.619 -15.170 -10.354 1.00 0.00 C ATOM 0 HA PRO A 20 2.231 -13.179 -7.847 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.520 -12.451 -10.198 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.989 -13.901 -9.332 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.197 -13.629 -11.738 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.448 -14.816 -11.427 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.813 -15.391 -11.054 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.059 -16.124 -10.062 1.00 0.00 H new ATOM 253 N ASN A 21 -0.004 -12.046 -9.677 1.00 0.00 N ATOM 254 CA ASN A 21 -0.806 -10.873 -10.004 1.00 0.00 C ATOM 255 C ASN A 21 -1.665 -10.453 -8.816 1.00 0.00 C ATOM 256 O ASN A 21 -2.869 -10.237 -8.953 1.00 0.00 O ATOM 257 CB ASN A 21 -1.696 -11.160 -11.215 1.00 0.00 C ATOM 258 CG ASN A 21 -1.996 -9.910 -12.021 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.959 -9.928 -13.251 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.296 -8.818 -11.328 1.00 0.00 N ATOM 0 H ASN A 21 -0.472 -12.937 -9.845 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.127 -10.055 -10.246 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.207 -11.894 -11.856 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.632 -11.605 -10.877 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.508 -7.947 -11.815 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.315 -8.850 -10.309 1.00 0.00 H new ATOM 267 N GLU A 22 -1.037 -10.340 -7.649 1.00 0.00 N ATOM 268 CA GLU A 22 -1.745 -9.945 -6.437 1.00 0.00 C ATOM 269 C GLU A 22 -2.107 -8.463 -6.476 1.00 0.00 C ATOM 270 O GLU A 22 -1.679 -7.732 -7.368 1.00 0.00 O ATOM 271 CB GLU A 22 -0.891 -10.241 -5.202 1.00 0.00 C ATOM 272 CG GLU A 22 -1.125 -11.623 -4.616 1.00 0.00 C ATOM 273 CD GLU A 22 -0.108 -11.985 -3.552 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.515 -11.062 -2.987 1.00 0.00 O ATOM 275 OE2 GLU A 22 0.064 -13.193 -3.283 1.00 0.00 O ATOM 0 H GLU A 22 -0.041 -10.516 -7.518 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.667 -10.524 -6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.162 -10.141 -5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.100 -9.492 -4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.126 -11.667 -4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.088 -12.363 -5.415 1.00 0.00 H new ATOM 282 N MET A 23 -2.900 -8.029 -5.502 1.00 0.00 N ATOM 283 CA MET A 23 -3.320 -6.634 -5.424 1.00 0.00 C ATOM 284 C MET A 23 -2.646 -5.928 -4.251 1.00 0.00 C ATOM 285 O MET A 23 -2.272 -6.562 -3.264 1.00 0.00 O ATOM 286 CB MET A 23 -4.841 -6.544 -5.283 1.00 0.00 C ATOM 287 CG MET A 23 -5.372 -5.120 -5.325 1.00 0.00 C ATOM 288 SD MET A 23 -5.503 -4.477 -7.004 1.00 0.00 S ATOM 289 CE MET A 23 -7.220 -4.834 -7.370 1.00 0.00 C ATOM 0 H MET A 23 -3.265 -8.622 -4.756 1.00 0.00 H new ATOM 0 HA MET A 23 -3.018 -6.137 -6.346 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.307 -7.120 -6.082 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.138 -7.006 -4.342 1.00 0.00 H new ATOM 0 HG2 MET A 23 -6.353 -5.088 -4.850 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.715 -4.474 -4.743 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.428 -4.592 -8.412 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.417 -5.892 -7.197 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.862 -4.235 -6.724 1.00 0.00 H new ATOM 299 N VAL A 24 -2.494 -4.613 -4.367 1.00 0.00 N ATOM 300 CA VAL A 24 -1.865 -3.821 -3.316 1.00 0.00 C ATOM 301 C VAL A 24 -2.483 -2.429 -3.233 1.00 0.00 C ATOM 302 O VAL A 24 -2.451 -1.667 -4.200 1.00 0.00 O ATOM 303 CB VAL A 24 -0.349 -3.685 -3.547 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.291 -2.876 -2.428 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.298 -5.057 -3.661 1.00 0.00 C ATOM 0 H VAL A 24 -2.797 -4.073 -5.178 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.036 -4.348 -2.377 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.188 -3.154 -4.485 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.363 -2.790 -2.608 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.153 -1.881 -2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.122 -3.377 -1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.370 -4.942 -3.824 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.129 -5.616 -2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.140 -5.597 -4.500 1.00 0.00 H new ATOM 315 N ILE A 25 -3.043 -2.105 -2.073 1.00 0.00 N ATOM 316 CA ILE A 25 -3.666 -0.804 -1.864 1.00 0.00 C ATOM 317 C ILE A 25 -2.659 0.209 -1.331 1.00 0.00 C ATOM 318 O ILE A 25 -1.766 -0.135 -0.556 1.00 0.00 O ATOM 319 CB ILE A 25 -4.850 -0.898 -0.883 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.912 -1.859 -1.423 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.449 0.480 -0.642 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.550 -1.393 -2.712 1.00 0.00 C ATOM 0 H ILE A 25 -3.078 -2.725 -1.264 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.034 -0.471 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.485 -1.286 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.457 -2.836 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.689 -1.990 -0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.284 0.397 0.053 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.690 1.138 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.803 0.893 -1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.292 -2.123 -3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.034 -0.430 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.784 -1.290 -3.481 1.00 0.00 H new ATOM 334 N CYS A 26 -2.809 1.461 -1.750 1.00 0.00 N ATOM 335 CA CYS A 26 -1.914 2.526 -1.314 1.00 0.00 C ATOM 336 C CYS A 26 -2.476 3.242 -0.089 1.00 0.00 C ATOM 337 O CYS A 26 -3.593 3.758 -0.117 1.00 0.00 O ATOM 338 CB CYS A 26 -1.691 3.530 -2.448 1.00 0.00 C ATOM 339 SG CYS A 26 -0.588 4.912 -2.011 1.00 0.00 S ATOM 0 H CYS A 26 -3.542 1.763 -2.391 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.959 2.076 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.275 3.005 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.656 3.933 -2.757 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.920 5.966 -2.696 1.00 0.00 H new ATOM 344 N ASP A 27 -1.693 3.270 0.984 1.00 0.00 N ATOM 345 CA ASP A 27 -2.111 3.924 2.218 1.00 0.00 C ATOM 346 C ASP A 27 -2.474 5.383 1.964 1.00 0.00 C ATOM 347 O ASP A 27 -3.514 5.863 2.416 1.00 0.00 O ATOM 348 CB ASP A 27 -1.001 3.836 3.268 1.00 0.00 C ATOM 349 CG ASP A 27 -1.370 4.539 4.560 1.00 0.00 C ATOM 350 OD1 ASP A 27 -2.530 4.400 5.001 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.498 5.227 5.129 1.00 0.00 O ATOM 0 H ASP A 27 -0.766 2.847 1.024 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.996 3.409 2.592 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.784 2.788 3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.089 4.276 2.866 1.00 0.00 H new ATOM 356 N LYS A 28 -1.609 6.086 1.240 1.00 0.00 N ATOM 357 CA LYS A 28 -1.838 7.491 0.925 1.00 0.00 C ATOM 358 C LYS A 28 -3.064 7.656 0.033 1.00 0.00 C ATOM 359 O LYS A 28 -4.105 8.142 0.475 1.00 0.00 O ATOM 360 CB LYS A 28 -0.608 8.087 0.236 1.00 0.00 C ATOM 361 CG LYS A 28 -0.723 9.578 -0.030 1.00 0.00 C ATOM 362 CD LYS A 28 0.644 10.237 -0.107 1.00 0.00 C ATOM 363 CE LYS A 28 0.534 11.754 -0.065 1.00 0.00 C ATOM 364 NZ LYS A 28 1.849 12.398 0.206 1.00 0.00 N ATOM 0 H LYS A 28 -0.742 5.705 0.860 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.017 8.023 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.270 7.904 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.445 7.569 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.260 9.742 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.309 10.046 0.761 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.262 9.893 0.722 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.145 9.933 -1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.141 12.116 -1.015 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.179 12.045 0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.732 13.431 0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.212 12.072 1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.522 12.141 -0.544 1.00 0.00 H new ATOM 378 N CYS A 29 -2.934 7.247 -1.225 1.00 0.00 N ATOM 379 CA CYS A 29 -4.031 7.349 -2.179 1.00 0.00 C ATOM 380 C CYS A 29 -5.235 6.535 -1.713 1.00 0.00 C ATOM 381 O CYS A 29 -6.312 7.081 -1.477 1.00 0.00 O ATOM 382 CB CYS A 29 -3.580 6.867 -3.560 1.00 0.00 C ATOM 383 SG CYS A 29 -2.118 7.737 -4.210 1.00 0.00 S ATOM 0 H CYS A 29 -2.079 6.842 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.326 8.396 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.361 5.800 -3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.404 6.989 -4.263 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.268 6.870 -4.676 1.00 0.00 H new ATOM 388 N GLY A 30 -5.043 5.226 -1.583 1.00 0.00 N ATOM 389 CA GLY A 30 -6.121 4.358 -1.145 1.00 0.00 C ATOM 390 C GLY A 30 -6.568 3.397 -2.229 1.00 0.00 C ATOM 391 O GLY A 30 -7.275 2.428 -1.954 1.00 0.00 O ATOM 0 H GLY A 30 -4.161 4.751 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.795 3.791 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.969 4.967 -0.831 1.00 0.00 H new ATOM 395 N GLN A 31 -6.156 3.666 -3.463 1.00 0.00 N ATOM 396 CA GLN A 31 -6.520 2.818 -4.592 1.00 0.00 C ATOM 397 C GLN A 31 -5.692 1.538 -4.601 1.00 0.00 C ATOM 398 O GLN A 31 -4.726 1.406 -3.850 1.00 0.00 O ATOM 399 CB GLN A 31 -6.327 3.574 -5.908 1.00 0.00 C ATOM 400 CG GLN A 31 -7.315 4.712 -6.106 1.00 0.00 C ATOM 401 CD GLN A 31 -8.696 4.225 -6.499 1.00 0.00 C ATOM 402 OE1 GLN A 31 -9.577 4.074 -5.653 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.892 3.976 -7.788 1.00 0.00 N ATOM 0 H GLN A 31 -5.570 4.464 -3.707 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.571 2.548 -4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.313 3.974 -5.943 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.422 2.873 -6.737 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.386 5.290 -5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.938 5.385 -6.876 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.133 4.115 -8.455 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.801 3.646 -8.111 1.00 0.00 H new ATOM 412 N GLY A 32 -6.078 0.595 -5.455 1.00 0.00 N ATOM 413 CA GLY A 32 -5.360 -0.663 -5.545 1.00 0.00 C ATOM 414 C GLY A 32 -4.546 -0.776 -6.819 1.00 0.00 C ATOM 415 O GLY A 32 -4.951 -0.278 -7.869 1.00 0.00 O ATOM 0 H GLY A 32 -6.875 0.680 -6.086 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.698 -0.762 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.071 -1.488 -5.497 1.00 0.00 H new ATOM 419 N TYR A 33 -3.394 -1.431 -6.726 1.00 0.00 N ATOM 420 CA TYR A 33 -2.518 -1.605 -7.879 1.00 0.00 C ATOM 421 C TYR A 33 -1.931 -3.013 -7.910 1.00 0.00 C ATOM 422 O TYR A 33 -1.100 -3.370 -7.075 1.00 0.00 O ATOM 423 CB TYR A 33 -1.391 -0.571 -7.850 1.00 0.00 C ATOM 424 CG TYR A 33 -1.880 0.859 -7.890 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.320 1.496 -6.736 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.902 1.573 -9.081 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.768 2.802 -6.768 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.347 2.880 -9.123 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.780 3.490 -7.964 1.00 0.00 C ATOM 430 OH TYR A 33 -3.225 4.792 -8.001 1.00 0.00 O ATOM 0 H TYR A 33 -3.045 -1.850 -5.864 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.113 -1.459 -8.781 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.798 -0.718 -6.948 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.729 -0.744 -8.699 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.311 0.961 -5.798 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.565 1.098 -9.991 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.107 3.282 -5.862 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.356 3.421 -10.058 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.168 5.131 -8.919 1.00 0.00 H new ATOM 440 N HIS A 34 -2.370 -3.808 -8.881 1.00 0.00 N ATOM 441 CA HIS A 34 -1.888 -5.177 -9.024 1.00 0.00 C ATOM 442 C HIS A 34 -0.375 -5.204 -9.214 1.00 0.00 C ATOM 443 O HIS A 34 0.239 -4.181 -9.519 1.00 0.00 O ATOM 444 CB HIS A 34 -2.575 -5.861 -10.207 1.00 0.00 C ATOM 445 CG HIS A 34 -4.003 -6.225 -9.942 1.00 0.00 C ATOM 446 ND1 HIS A 34 -5.034 -5.899 -10.797 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.570 -6.893 -8.909 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.173 -6.349 -10.302 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.919 -6.956 -9.157 1.00 0.00 N ATOM 0 H HIS A 34 -3.058 -3.528 -9.580 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.131 -5.718 -8.110 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.532 -5.200 -11.073 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.021 -6.763 -10.466 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.057 -7.300 -8.050 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.147 -6.239 -10.756 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.612 -7.400 -8.555 1.00 0.00 H new ATOM 457 N GLN A 35 0.219 -6.378 -9.031 1.00 0.00 N ATOM 458 CA GLN A 35 1.661 -6.536 -9.182 1.00 0.00 C ATOM 459 C GLN A 35 2.068 -6.454 -10.649 1.00 0.00 C ATOM 460 O GLN A 35 3.103 -5.878 -10.986 1.00 0.00 O ATOM 461 CB GLN A 35 2.114 -7.872 -8.589 1.00 0.00 C ATOM 462 CG GLN A 35 1.946 -7.956 -7.081 1.00 0.00 C ATOM 463 CD GLN A 35 2.700 -9.123 -6.474 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.165 -10.226 -6.351 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.949 -8.887 -6.091 1.00 0.00 N ATOM 0 H GLN A 35 -0.275 -7.234 -8.778 1.00 0.00 H new ATOM 0 HA GLN A 35 2.148 -5.723 -8.643 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.547 -8.678 -9.055 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.162 -8.034 -8.839 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.295 -7.028 -6.628 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.887 -8.049 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.353 -7.958 -6.212 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.505 -9.635 -5.676 1.00 0.00 H new ATOM 474 N LEU A 36 1.247 -7.032 -11.519 1.00 0.00 N ATOM 475 CA LEU A 36 1.521 -7.024 -12.952 1.00 0.00 C ATOM 476 C LEU A 36 1.086 -5.705 -13.582 1.00 0.00 C ATOM 477 O LEU A 36 1.509 -5.364 -14.687 1.00 0.00 O ATOM 478 CB LEU A 36 0.803 -8.190 -13.635 1.00 0.00 C ATOM 479 CG LEU A 36 1.347 -9.585 -13.328 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.543 -10.645 -14.065 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.820 -9.677 -13.698 1.00 0.00 C ATOM 0 H LEU A 36 0.386 -7.512 -11.257 1.00 0.00 H new ATOM 0 HA LEU A 36 2.596 -7.135 -13.092 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.248 -8.161 -13.349 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.845 -8.035 -14.713 1.00 0.00 H new ATOM 0 HG LEU A 36 1.251 -9.764 -12.257 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.945 -11.632 -13.835 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.499 -10.595 -13.751 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.607 -10.469 -15.139 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.190 -10.677 -13.472 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.941 -9.477 -14.763 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.386 -8.943 -13.124 1.00 0.00 H new ATOM 493 N CYS A 37 0.242 -4.965 -12.871 1.00 0.00 N ATOM 494 CA CYS A 37 -0.249 -3.682 -13.359 1.00 0.00 C ATOM 495 C CYS A 37 0.670 -2.546 -12.919 1.00 0.00 C ATOM 496 O CYS A 37 1.168 -1.780 -13.746 1.00 0.00 O ATOM 497 CB CYS A 37 -1.670 -3.429 -12.851 1.00 0.00 C ATOM 498 SG CYS A 37 -2.920 -4.556 -13.548 1.00 0.00 S ATOM 0 H CYS A 37 -0.116 -5.232 -11.954 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.261 -3.716 -14.448 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.678 -3.522 -11.765 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.951 -2.402 -13.085 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.105 -4.171 -13.178 1.00 0.00 H new ATOM 503 N HIS A 38 0.890 -2.442 -11.613 1.00 0.00 N ATOM 504 CA HIS A 38 1.749 -1.399 -11.062 1.00 0.00 C ATOM 505 C HIS A 38 3.129 -1.433 -11.713 1.00 0.00 C ATOM 506 O HIS A 38 3.660 -2.503 -12.012 1.00 0.00 O ATOM 507 CB HIS A 38 1.882 -1.565 -9.548 1.00 0.00 C ATOM 508 CG HIS A 38 2.445 -0.359 -8.861 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.786 -0.036 -8.886 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.841 0.605 -8.128 1.00 0.00 C ATOM 511 CE1 HIS A 38 3.982 1.073 -8.197 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.818 1.483 -7.727 1.00 0.00 N ATOM 0 H HIS A 38 0.486 -3.067 -10.916 1.00 0.00 H new ATOM 0 HA HIS A 38 1.290 -0.434 -11.274 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.901 -1.788 -9.128 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.521 -2.423 -9.339 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.513 -0.570 -9.362 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.787 0.671 -7.901 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.933 1.562 -8.044 1.00 0.00 H new ATOM 520 N THR A 39 3.704 -0.255 -11.931 1.00 0.00 N ATOM 521 CA THR A 39 5.021 -0.149 -12.548 1.00 0.00 C ATOM 522 C THR A 39 5.955 0.712 -11.705 1.00 0.00 C ATOM 523 O THR A 39 5.681 1.880 -11.429 1.00 0.00 O ATOM 524 CB THR A 39 4.931 0.446 -13.965 1.00 0.00 C ATOM 525 OG1 THR A 39 4.069 -0.356 -14.780 1.00 0.00 O ATOM 526 CG2 THR A 39 6.308 0.530 -14.605 1.00 0.00 C ATOM 0 H THR A 39 3.278 0.640 -11.689 1.00 0.00 H new ATOM 0 HA THR A 39 5.423 -1.160 -12.612 1.00 0.00 H new ATOM 0 HB THR A 39 4.522 1.453 -13.886 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.016 0.030 -15.679 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.219 0.953 -15.605 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.953 1.165 -13.998 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.740 -0.468 -14.671 1.00 0.00 H new ATOM 534 N PRO A 40 7.086 0.125 -11.287 1.00 0.00 N ATOM 535 CA PRO A 40 7.422 -1.265 -11.610 1.00 0.00 C ATOM 536 C PRO A 40 6.523 -2.262 -10.888 1.00 0.00 C ATOM 537 O PRO A 40 5.747 -1.889 -10.008 1.00 0.00 O ATOM 538 CB PRO A 40 8.868 -1.402 -11.126 1.00 0.00 C ATOM 539 CG PRO A 40 9.009 -0.373 -10.058 1.00 0.00 C ATOM 540 CD PRO A 40 8.124 0.772 -10.467 1.00 0.00 C ATOM 0 HA PRO A 40 7.290 -1.480 -12.670 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.063 -2.403 -10.740 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.575 -1.230 -11.937 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.708 -0.772 -9.089 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.046 -0.050 -9.962 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.695 1.278 -9.602 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.674 1.523 -11.034 1.00 0.00 H new ATOM 548 N HIS A 41 6.631 -3.532 -11.266 1.00 0.00 N ATOM 549 CA HIS A 41 5.827 -4.584 -10.653 1.00 0.00 C ATOM 550 C HIS A 41 6.153 -4.720 -9.169 1.00 0.00 C ATOM 551 O HIS A 41 7.259 -5.116 -8.800 1.00 0.00 O ATOM 552 CB HIS A 41 6.065 -5.916 -11.364 1.00 0.00 C ATOM 553 CG HIS A 41 5.967 -5.825 -12.856 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.859 -6.441 -13.708 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.073 -5.186 -13.647 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.520 -6.183 -14.958 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.439 -5.424 -14.949 1.00 0.00 N ATOM 0 H HIS A 41 7.267 -3.858 -11.994 1.00 0.00 H new ATOM 0 HA HIS A 41 4.777 -4.311 -10.753 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.053 -6.290 -11.095 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.339 -6.645 -11.004 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.229 -4.599 -13.316 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.039 -6.533 -15.838 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.955 -5.072 -15.775 1.00 0.00 H new ATOM 565 N ILE A 42 5.183 -4.390 -8.322 1.00 0.00 N ATOM 566 CA ILE A 42 5.367 -4.477 -6.879 1.00 0.00 C ATOM 567 C ILE A 42 6.046 -5.785 -6.489 1.00 0.00 C ATOM 568 O ILE A 42 5.806 -6.827 -7.100 1.00 0.00 O ATOM 569 CB ILE A 42 4.024 -4.366 -6.133 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.341 -3.037 -6.462 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.239 -4.500 -4.633 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.865 -3.017 -6.129 1.00 0.00 C ATOM 0 H ILE A 42 4.262 -4.060 -8.611 1.00 0.00 H new ATOM 0 HA ILE A 42 6.004 -3.640 -6.591 1.00 0.00 H new ATOM 0 HB ILE A 42 3.375 -5.178 -6.461 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.839 -2.237 -5.915 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.469 -2.825 -7.524 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.281 -4.419 -4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.687 -5.469 -4.415 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.903 -3.707 -4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.447 -2.045 -6.388 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.354 -3.795 -6.696 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.730 -3.197 -5.062 1.00 0.00 H new ATOM 584 N ASP A 43 6.892 -5.724 -5.467 1.00 0.00 N ATOM 585 CA ASP A 43 7.604 -6.905 -4.993 1.00 0.00 C ATOM 586 C ASP A 43 6.813 -7.614 -3.898 1.00 0.00 C ATOM 587 O ASP A 43 6.460 -7.011 -2.884 1.00 0.00 O ATOM 588 CB ASP A 43 8.988 -6.516 -4.469 1.00 0.00 C ATOM 589 CG ASP A 43 9.983 -6.273 -5.586 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.548 -5.904 -6.697 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.196 -6.453 -5.350 1.00 0.00 O ATOM 0 H ASP A 43 7.102 -4.870 -4.951 1.00 0.00 H new ATOM 0 HA ASP A 43 7.721 -7.590 -5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.903 -5.616 -3.860 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.362 -7.307 -3.819 1.00 0.00 H new ATOM 596 N SER A 44 6.536 -8.896 -4.111 1.00 0.00 N ATOM 597 CA SER A 44 5.781 -9.686 -3.144 1.00 0.00 C ATOM 598 C SER A 44 6.212 -9.355 -1.718 1.00 0.00 C ATOM 599 O SER A 44 5.377 -9.178 -0.832 1.00 0.00 O ATOM 600 CB SER A 44 5.973 -11.179 -3.414 1.00 0.00 C ATOM 601 OG SER A 44 4.971 -11.947 -2.770 1.00 0.00 O ATOM 0 H SER A 44 6.823 -9.410 -4.944 1.00 0.00 H new ATOM 0 HA SER A 44 4.725 -9.437 -3.253 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.944 -11.364 -4.488 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.957 -11.492 -3.063 1.00 0.00 H new ATOM 0 HG SER A 44 5.115 -12.898 -2.960 1.00 0.00 H new ATOM 607 N SER A 45 7.521 -9.274 -1.506 1.00 0.00 N ATOM 608 CA SER A 45 8.065 -8.969 -0.188 1.00 0.00 C ATOM 609 C SER A 45 7.155 -8.002 0.564 1.00 0.00 C ATOM 610 O SER A 45 6.640 -8.322 1.636 1.00 0.00 O ATOM 611 CB SER A 45 9.467 -8.372 -0.316 1.00 0.00 C ATOM 612 OG SER A 45 10.262 -8.689 0.813 1.00 0.00 O ATOM 0 H SER A 45 8.225 -9.415 -2.230 1.00 0.00 H new ATOM 0 HA SER A 45 8.125 -9.899 0.377 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.946 -8.750 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.396 -7.290 -0.422 1.00 0.00 H new ATOM 0 HG SER A 45 11.154 -8.297 0.706 1.00 0.00 H new ATOM 618 N VAL A 46 6.961 -6.817 -0.006 1.00 0.00 N ATOM 619 CA VAL A 46 6.113 -5.803 0.608 1.00 0.00 C ATOM 620 C VAL A 46 4.771 -6.390 1.030 1.00 0.00 C ATOM 621 O VAL A 46 4.301 -6.154 2.143 1.00 0.00 O ATOM 622 CB VAL A 46 5.866 -4.622 -0.350 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.993 -3.569 0.314 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.188 -4.021 -0.806 1.00 0.00 C ATOM 0 H VAL A 46 7.380 -6.536 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 46 6.641 -5.441 1.490 1.00 0.00 H new ATOM 0 HB VAL A 46 5.339 -4.994 -1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.830 -2.743 -0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.034 -4.010 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.489 -3.198 1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.995 -3.188 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.743 -3.663 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.774 -4.781 -1.324 1.00 0.00 H new ATOM 634 N ILE A 47 4.159 -7.156 0.133 1.00 0.00 N ATOM 635 CA ILE A 47 2.871 -7.779 0.413 1.00 0.00 C ATOM 636 C ILE A 47 2.972 -8.747 1.587 1.00 0.00 C ATOM 637 O ILE A 47 2.307 -8.573 2.608 1.00 0.00 O ATOM 638 CB ILE A 47 2.332 -8.534 -0.816 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.130 -7.569 -1.986 1.00 0.00 C ATOM 640 CG2 ILE A 47 1.029 -9.241 -0.474 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.875 -8.264 -3.305 1.00 0.00 C ATOM 0 H ILE A 47 4.534 -7.360 -0.793 1.00 0.00 H new ATOM 0 HA ILE A 47 2.180 -6.975 0.667 1.00 0.00 H new ATOM 0 HB ILE A 47 3.063 -9.286 -1.112 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.290 -6.911 -1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.013 -6.937 -2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.661 -9.770 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.202 -9.954 0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.289 -8.506 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.741 -7.519 -4.089 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.725 -8.901 -3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.975 -8.874 -3.227 1.00 0.00 H new ATOM 653 N ASP A 48 3.810 -9.767 1.434 1.00 0.00 N ATOM 654 CA ASP A 48 4.002 -10.762 2.483 1.00 0.00 C ATOM 655 C ASP A 48 3.897 -10.124 3.864 1.00 0.00 C ATOM 656 O ASP A 48 3.151 -10.596 4.722 1.00 0.00 O ATOM 657 CB ASP A 48 5.361 -11.446 2.325 1.00 0.00 C ATOM 658 CG ASP A 48 5.358 -12.868 2.851 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.292 -13.517 2.801 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.423 -13.332 3.310 1.00 0.00 O ATOM 0 H ASP A 48 4.367 -9.926 0.594 1.00 0.00 H new ATOM 0 HA ASP A 48 3.215 -11.510 2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.641 -11.452 1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.119 -10.868 2.853 1.00 0.00 H new ATOM 665 N SER A 49 4.650 -9.048 4.072 1.00 0.00 N ATOM 666 CA SER A 49 4.645 -8.348 5.351 1.00 0.00 C ATOM 667 C SER A 49 3.423 -7.442 5.470 1.00 0.00 C ATOM 668 O SER A 49 2.780 -7.114 4.473 1.00 0.00 O ATOM 669 CB SER A 49 5.923 -7.522 5.509 1.00 0.00 C ATOM 670 OG SER A 49 7.012 -8.337 5.906 1.00 0.00 O ATOM 0 H SER A 49 5.271 -8.643 3.372 1.00 0.00 H new ATOM 0 HA SER A 49 4.602 -9.094 6.145 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.159 -7.028 4.566 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.763 -6.737 6.249 1.00 0.00 H new ATOM 0 HG SER A 49 7.588 -7.836 6.521 1.00 0.00 H new ATOM 676 N ASP A 50 3.108 -7.042 6.697 1.00 0.00 N ATOM 677 CA ASP A 50 1.964 -6.174 6.948 1.00 0.00 C ATOM 678 C ASP A 50 2.398 -4.713 7.027 1.00 0.00 C ATOM 679 O ASP A 50 1.723 -3.888 7.643 1.00 0.00 O ATOM 680 CB ASP A 50 1.263 -6.581 8.245 1.00 0.00 C ATOM 681 CG ASP A 50 0.926 -8.059 8.281 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.865 -8.882 8.252 1.00 0.00 O ATOM 683 OD2 ASP A 50 -0.276 -8.392 8.340 1.00 0.00 O ATOM 0 H ASP A 50 3.629 -7.305 7.533 1.00 0.00 H new ATOM 0 HA ASP A 50 1.267 -6.283 6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.903 -6.336 9.093 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.348 -6.000 8.358 1.00 0.00 H new ATOM 688 N GLU A 51 3.528 -4.402 6.401 1.00 0.00 N ATOM 689 CA GLU A 51 4.052 -3.041 6.402 1.00 0.00 C ATOM 690 C GLU A 51 3.289 -2.163 5.414 1.00 0.00 C ATOM 691 O GLU A 51 2.688 -2.659 4.461 1.00 0.00 O ATOM 692 CB GLU A 51 5.542 -3.043 6.054 1.00 0.00 C ATOM 693 CG GLU A 51 6.439 -3.412 7.224 1.00 0.00 C ATOM 694 CD GLU A 51 6.418 -4.897 7.530 1.00 0.00 C ATOM 695 OE1 GLU A 51 5.382 -5.385 8.029 1.00 0.00 O ATOM 696 OE2 GLU A 51 7.437 -5.571 7.271 1.00 0.00 O ATOM 0 H GLU A 51 4.098 -5.073 5.887 1.00 0.00 H new ATOM 0 HA GLU A 51 3.921 -2.630 7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.715 -3.745 5.238 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.823 -2.055 5.689 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.461 -3.105 7.004 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.123 -2.858 8.108 1.00 0.00 H new ATOM 703 N LYS A 52 3.318 -0.856 5.649 1.00 0.00 N ATOM 704 CA LYS A 52 2.631 0.093 4.780 1.00 0.00 C ATOM 705 C LYS A 52 3.383 0.272 3.466 1.00 0.00 C ATOM 706 O LYS A 52 4.607 0.410 3.454 1.00 0.00 O ATOM 707 CB LYS A 52 2.483 1.445 5.483 1.00 0.00 C ATOM 708 CG LYS A 52 1.613 1.392 6.727 1.00 0.00 C ATOM 709 CD LYS A 52 0.144 1.580 6.388 1.00 0.00 C ATOM 710 CE LYS A 52 -0.728 1.517 7.633 1.00 0.00 C ATOM 711 NZ LYS A 52 -2.105 1.043 7.323 1.00 0.00 N ATOM 0 H LYS A 52 3.810 -0.429 6.434 1.00 0.00 H new ATOM 0 HA LYS A 52 1.641 -0.306 4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.472 1.813 5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.058 2.164 4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.752 0.434 7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.928 2.167 7.426 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.004 2.541 5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.169 0.809 5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.270 0.850 8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.779 2.505 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.667 1.014 8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.552 1.693 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.059 0.090 6.909 1.00 0.00 H new ATOM 725 N TRP A 53 2.645 0.268 2.362 1.00 0.00 N ATOM 726 CA TRP A 53 3.244 0.431 1.042 1.00 0.00 C ATOM 727 C TRP A 53 2.697 1.673 0.346 1.00 0.00 C ATOM 728 O TRP A 53 1.581 2.113 0.626 1.00 0.00 O ATOM 729 CB TRP A 53 2.981 -0.807 0.184 1.00 0.00 C ATOM 730 CG TRP A 53 3.250 -0.588 -1.274 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.446 -0.733 -1.918 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.304 -0.181 -2.269 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.300 -0.442 -3.253 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.995 -0.101 -3.494 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.940 0.121 -2.244 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.366 0.269 -4.679 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.318 0.489 -3.422 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.030 0.560 -4.626 1.00 0.00 C ATOM 0 H TRP A 53 1.631 0.154 2.354 1.00 0.00 H new ATOM 0 HA TRP A 53 4.319 0.553 1.171 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.604 -1.627 0.542 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.943 -1.115 0.312 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.371 -1.032 -1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.043 -0.475 -3.951 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.382 0.068 -1.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.913 0.325 -5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.736 0.726 -3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.515 0.850 -5.530 1.00 0.00 H new ATOM 749 N LEU A 54 3.488 2.233 -0.563 1.00 0.00 N ATOM 750 CA LEU A 54 3.082 3.425 -1.300 1.00 0.00 C ATOM 751 C LEU A 54 3.226 3.210 -2.803 1.00 0.00 C ATOM 752 O LEU A 54 4.122 2.497 -3.256 1.00 0.00 O ATOM 753 CB LEU A 54 3.919 4.629 -0.863 1.00 0.00 C ATOM 754 CG LEU A 54 3.594 5.207 0.515 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.172 5.745 0.546 1.00 0.00 C ATOM 756 CD2 LEU A 54 3.791 4.154 1.596 1.00 0.00 C ATOM 0 H LEU A 54 4.414 1.881 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 54 2.033 3.620 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.970 4.339 -0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.798 5.419 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 54 4.278 6.033 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.959 6.152 1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.064 6.531 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.473 4.938 0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.555 4.584 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.132 3.307 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.827 3.816 1.590 1.00 0.00 H new ATOM 768 N CYS A 55 2.339 3.833 -3.572 1.00 0.00 N ATOM 769 CA CYS A 55 2.367 3.713 -5.024 1.00 0.00 C ATOM 770 C CYS A 55 3.389 4.671 -5.630 1.00 0.00 C ATOM 771 O CYS A 55 3.749 5.678 -5.020 1.00 0.00 O ATOM 772 CB CYS A 55 0.981 3.994 -5.607 1.00 0.00 C ATOM 773 SG CYS A 55 0.522 5.757 -5.618 1.00 0.00 S ATOM 0 H CYS A 55 1.591 4.427 -3.213 1.00 0.00 H new ATOM 0 HA CYS A 55 2.659 2.693 -5.273 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.944 3.614 -6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.238 3.440 -5.033 1.00 0.00 H new ATOM 0 HG CYS A 55 0.844 6.296 -4.480 1.00 0.00 H new ATOM 778 N ARG A 56 3.853 4.350 -6.834 1.00 0.00 N ATOM 779 CA ARG A 56 4.833 5.181 -7.521 1.00 0.00 C ATOM 780 C ARG A 56 4.541 6.662 -7.302 1.00 0.00 C ATOM 781 O ARG A 56 5.361 7.389 -6.742 1.00 0.00 O ATOM 782 CB ARG A 56 4.838 4.867 -9.019 1.00 0.00 C ATOM 783 CG ARG A 56 5.726 5.795 -9.832 1.00 0.00 C ATOM 784 CD ARG A 56 6.276 5.098 -11.067 1.00 0.00 C ATOM 785 NE ARG A 56 7.512 4.373 -10.783 1.00 0.00 N ATOM 786 CZ ARG A 56 8.713 4.940 -10.784 1.00 0.00 C ATOM 787 NH1 ARG A 56 8.840 6.232 -11.053 1.00 0.00 N ATOM 788 NH2 ARG A 56 9.791 4.214 -10.515 1.00 0.00 N ATOM 0 H ARG A 56 3.565 3.520 -7.353 1.00 0.00 H new ATOM 0 HA ARG A 56 5.816 4.958 -7.106 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.170 3.839 -9.165 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.818 4.929 -9.398 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.157 6.675 -10.132 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.552 6.146 -9.213 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.530 4.404 -11.454 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.460 5.836 -11.848 1.00 0.00 H new ATOM 0 HE ARG A 56 7.449 3.377 -10.572 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.014 6.793 -11.260 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.764 6.665 -11.053 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.697 3.220 -10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.713 4.650 -10.516 1.00 0.00 H new ATOM 802 N GLN A 57 3.368 7.100 -7.747 1.00 0.00 N ATOM 803 CA GLN A 57 2.968 8.495 -7.600 1.00 0.00 C ATOM 804 C GLN A 57 3.396 9.044 -6.243 1.00 0.00 C ATOM 805 O GLN A 57 3.847 10.185 -6.136 1.00 0.00 O ATOM 806 CB GLN A 57 1.454 8.634 -7.764 1.00 0.00 C ATOM 807 CG GLN A 57 0.972 8.393 -9.186 1.00 0.00 C ATOM 808 CD GLN A 57 1.475 9.442 -10.158 1.00 0.00 C ATOM 809 OE1 GLN A 57 0.764 10.392 -10.487 1.00 0.00 O ATOM 810 NE2 GLN A 57 2.707 9.276 -10.623 1.00 0.00 N ATOM 0 H GLN A 57 2.678 6.510 -8.212 1.00 0.00 H new ATOM 0 HA GLN A 57 3.465 9.073 -8.379 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.958 7.929 -7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.153 9.634 -7.452 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.304 7.409 -9.516 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.118 8.383 -9.200 1.00 0.00 H new ATOM 0 HE21 GLN A 57 3.261 8.474 -10.324 1.00 0.00 H new ATOM 0 HE22 GLN A 57 3.099 9.951 -11.280 1.00 0.00 H new ATOM 819 N CYS A 58 3.253 8.224 -5.207 1.00 0.00 N ATOM 820 CA CYS A 58 3.623 8.627 -3.855 1.00 0.00 C ATOM 821 C CYS A 58 5.135 8.550 -3.660 1.00 0.00 C ATOM 822 O CYS A 58 5.776 9.536 -3.295 1.00 0.00 O ATOM 823 CB CYS A 58 2.920 7.740 -2.826 1.00 0.00 C ATOM 824 SG CYS A 58 1.117 7.986 -2.742 1.00 0.00 S ATOM 0 H CYS A 58 2.883 7.276 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 58 3.307 9.660 -3.711 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.123 6.696 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.349 7.933 -1.843 1.00 0.00 H new ATOM 0 HG CYS A 58 0.548 6.891 -2.334 1.00 0.00 H new ATOM 829 N VAL A 59 5.699 7.372 -3.907 1.00 0.00 N ATOM 830 CA VAL A 59 7.135 7.166 -3.761 1.00 0.00 C ATOM 831 C VAL A 59 7.921 8.305 -4.399 1.00 0.00 C ATOM 832 O VAL A 59 8.809 8.887 -3.775 1.00 0.00 O ATOM 833 CB VAL A 59 7.578 5.833 -4.393 1.00 0.00 C ATOM 834 CG1 VAL A 59 9.088 5.674 -4.299 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.868 4.665 -3.726 1.00 0.00 C ATOM 0 H VAL A 59 5.183 6.546 -4.209 1.00 0.00 H new ATOM 0 HA VAL A 59 7.344 7.139 -2.692 1.00 0.00 H new ATOM 0 HB VAL A 59 7.302 5.841 -5.447 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.383 4.727 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.574 6.494 -4.827 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.391 5.687 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.193 3.731 -4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.111 4.651 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.791 4.775 -3.851 1.00 0.00 H new