USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.142 K(o=-0.14,f=-2.3!) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= -0.0329 (180deg=-0.183) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0861 (180deg=-0.537) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.186 K(o=0.19,f=-4.2!) USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00293) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00195) USER MOD Single : A 23 MET CE :methyl 163:sc= -0.0763 (180deg=-0.721) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00974) USER MOD Single : A 29 MET CE :methyl -168:sc= -0.0459 (180deg=-0.265) USER MOD Single : A 30 ASN : amide:sc= -0.182 X(o=-0.18,f=-0.022) USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= -0.0298 (180deg=-0.135) USER MOD Single : A 34 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.6) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.684 -7.691 3.802 1.00 0.00 N ATOM 2 CA GLY A 1 6.260 -7.806 4.149 1.00 0.00 C ATOM 3 C GLY A 1 5.503 -8.318 2.947 1.00 0.00 C ATOM 4 O GLY A 1 5.665 -9.487 2.633 1.00 0.00 O ATOM 0 H1 GLY A 1 8.214 -7.339 4.624 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.051 -8.625 3.527 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.795 -7.028 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.131 -8.484 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.868 -6.837 4.457 1.00 0.00 H new ATOM 10 N VAL A 2 4.692 -7.474 2.262 1.00 0.00 N ATOM 11 CA VAL A 2 3.970 -7.915 1.069 1.00 0.00 C ATOM 12 C VAL A 2 4.036 -6.775 0.077 1.00 0.00 C ATOM 13 O VAL A 2 3.357 -5.781 0.291 1.00 0.00 O ATOM 14 CB VAL A 2 2.492 -8.263 1.403 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.720 -8.690 0.122 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.408 -9.383 2.477 1.00 0.00 C ATOM 0 H VAL A 2 4.531 -6.500 2.520 1.00 0.00 H new ATOM 0 HA VAL A 2 4.420 -8.820 0.661 1.00 0.00 H new ATOM 0 HB VAL A 2 2.026 -7.365 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.689 -8.928 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.733 -7.873 -0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.197 -9.568 -0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.362 -9.605 2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.901 -10.281 2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.901 -9.049 3.390 1.00 0.00 H new ATOM 26 N ILE A 3 4.854 -6.893 -0.997 1.00 0.00 N ATOM 27 CA ILE A 3 4.919 -5.834 -1.996 1.00 0.00 C ATOM 28 C ILE A 3 3.929 -6.207 -3.074 1.00 0.00 C ATOM 29 O ILE A 3 3.774 -7.396 -3.301 1.00 0.00 O ATOM 30 CB ILE A 3 6.358 -5.696 -2.581 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.467 -5.775 -1.481 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.478 -4.403 -3.439 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.140 -5.013 -0.168 1.00 0.00 C ATOM 0 H ILE A 3 5.458 -7.695 -1.179 1.00 0.00 H new ATOM 0 HA ILE A 3 4.676 -4.867 -1.555 1.00 0.00 H new ATOM 0 HB ILE A 3 6.527 -6.552 -3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.646 -6.823 -1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.395 -5.379 -1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.489 -4.324 -3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.765 -4.445 -4.262 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.264 -3.533 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.967 -5.125 0.533 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.992 -3.956 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.231 -5.422 0.274 1.00 0.00 H new ATOM 45 N ILE A 4 3.267 -5.233 -3.743 1.00 0.00 N ATOM 46 CA ILE A 4 2.391 -5.545 -4.871 1.00 0.00 C ATOM 47 C ILE A 4 2.857 -4.695 -6.030 1.00 0.00 C ATOM 48 O ILE A 4 3.211 -3.550 -5.788 1.00 0.00 O ATOM 49 CB ILE A 4 0.882 -5.361 -4.532 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.528 -3.874 -4.224 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.507 -6.294 -3.349 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.984 -3.633 -3.962 1.00 0.00 C ATOM 0 H ILE A 4 3.329 -4.240 -3.516 1.00 0.00 H new ATOM 0 HA ILE A 4 2.463 -6.601 -5.133 1.00 0.00 H new ATOM 0 HB ILE A 4 0.292 -5.637 -5.406 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.095 -3.548 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.846 -3.253 -5.062 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.549 -6.169 -3.108 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.695 -7.330 -3.629 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.111 -6.038 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.154 -2.576 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.557 -3.927 -4.841 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.304 -4.226 -3.105 1.00 0.00 H new ATOM 64 N ASN A 5 2.887 -5.238 -7.269 1.00 0.00 N ATOM 65 CA ASN A 5 3.483 -4.509 -8.387 1.00 0.00 C ATOM 66 C ASN A 5 2.369 -3.863 -9.174 1.00 0.00 C ATOM 67 O ASN A 5 2.100 -4.298 -10.283 1.00 0.00 O ATOM 68 CB ASN A 5 4.347 -5.503 -9.213 1.00 0.00 C ATOM 69 CG ASN A 5 5.395 -6.169 -8.347 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.618 -5.737 -7.226 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.062 -7.233 -8.844 1.00 0.00 N ATOM 0 H ASN A 5 2.512 -6.157 -7.506 1.00 0.00 H new ATOM 0 HA ASN A 5 4.148 -3.709 -8.062 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.705 -6.262 -9.660 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.832 -4.973 -10.033 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.773 -7.698 -8.280 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.854 -7.572 -9.784 1.00 0.00 H new ATOM 78 N VAL A 6 1.714 -2.823 -8.600 1.00 0.00 N ATOM 79 CA VAL A 6 0.564 -2.190 -9.254 1.00 0.00 C ATOM 80 C VAL A 6 0.858 -0.719 -9.463 1.00 0.00 C ATOM 81 O VAL A 6 1.443 -0.127 -8.571 1.00 0.00 O ATOM 82 CB VAL A 6 -0.696 -2.390 -8.362 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.954 -1.747 -9.007 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.935 -3.904 -8.103 1.00 0.00 C ATOM 0 H VAL A 6 1.965 -2.417 -7.699 1.00 0.00 H new ATOM 0 HA VAL A 6 0.377 -2.644 -10.227 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.517 -1.890 -7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.816 -1.905 -8.359 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.789 -0.678 -9.138 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.141 -2.207 -9.977 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.819 -4.031 -7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.086 -4.416 -9.053 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.068 -4.328 -7.596 1.00 0.00 H new ATOM 94 N LYS A 7 0.476 -0.108 -10.612 1.00 0.00 N ATOM 95 CA LYS A 7 0.782 1.308 -10.823 1.00 0.00 C ATOM 96 C LYS A 7 0.074 2.116 -9.754 1.00 0.00 C ATOM 97 O LYS A 7 -1.136 2.251 -9.856 1.00 0.00 O ATOM 98 CB LYS A 7 0.486 1.808 -12.277 1.00 0.00 C ATOM 99 CG LYS A 7 -0.997 1.749 -12.760 1.00 0.00 C ATOM 100 CD LYS A 7 -1.210 2.338 -14.185 1.00 0.00 C ATOM 101 CE LYS A 7 -0.468 1.564 -15.306 1.00 0.00 C ATOM 102 NZ LYS A 7 -0.772 0.120 -15.239 1.00 0.00 N ATOM 0 H LYS A 7 -0.026 -0.563 -11.375 1.00 0.00 H new ATOM 0 HA LYS A 7 1.858 1.451 -10.725 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.827 2.840 -12.356 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.090 1.219 -12.967 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.333 0.712 -12.750 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.623 2.294 -12.053 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.277 2.345 -14.408 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.876 3.375 -14.192 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.761 1.957 -16.280 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.607 1.718 -15.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.406 -0.352 -16.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.323 -0.291 -14.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.802 -0.016 -15.183 1.00 0.00 H new ATOM 116 N CYS A 8 0.752 2.670 -8.717 1.00 0.00 N ATOM 117 CA CYS A 8 0.040 3.520 -7.759 1.00 0.00 C ATOM 118 C CYS A 8 0.137 4.941 -8.232 1.00 0.00 C ATOM 119 O CYS A 8 1.028 5.235 -9.012 1.00 0.00 O ATOM 120 CB CYS A 8 0.617 3.514 -6.318 1.00 0.00 C ATOM 121 SG CYS A 8 2.180 4.443 -6.108 1.00 0.00 S ATOM 0 H CYS A 8 1.748 2.545 -8.535 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.973 3.121 -7.714 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.130 3.931 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.782 2.481 -6.013 1.00 0.00 H new ATOM 126 N LYS A 9 -0.752 5.818 -7.726 1.00 0.00 N ATOM 127 CA LYS A 9 -0.543 7.266 -7.832 1.00 0.00 C ATOM 128 C LYS A 9 -0.522 7.914 -6.472 1.00 0.00 C ATOM 129 O LYS A 9 0.299 8.806 -6.261 1.00 0.00 O ATOM 130 CB LYS A 9 -1.647 7.873 -8.735 1.00 0.00 C ATOM 131 CG LYS A 9 -1.468 9.409 -8.901 1.00 0.00 C ATOM 132 CD LYS A 9 -2.430 10.037 -9.949 1.00 0.00 C ATOM 133 CE LYS A 9 -2.025 9.733 -11.417 1.00 0.00 C ATOM 134 NZ LYS A 9 -0.642 10.177 -11.688 1.00 0.00 N ATOM 0 H LYS A 9 -1.611 5.548 -7.246 1.00 0.00 H new ATOM 0 HA LYS A 9 0.429 7.457 -8.286 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.621 7.395 -9.714 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.626 7.664 -8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.629 9.892 -7.937 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.439 9.617 -9.194 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.439 9.665 -9.774 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.459 11.117 -9.804 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.111 8.663 -11.608 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.712 10.235 -12.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.501 10.266 -12.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.478 11.099 -11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.028 9.479 -11.306 1.00 0.00 H new ATOM 148 N ILE A 10 -1.421 7.497 -5.527 1.00 0.00 N ATOM 149 CA ILE A 10 -1.482 8.106 -4.192 1.00 0.00 C ATOM 150 C ILE A 10 -1.298 7.063 -3.064 1.00 0.00 C ATOM 151 O ILE A 10 -1.893 5.989 -3.005 1.00 0.00 O ATOM 152 CB ILE A 10 -2.719 9.070 -3.985 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.857 8.861 -5.041 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.287 10.586 -3.808 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.137 9.721 -4.796 1.00 0.00 C ATOM 0 H ILE A 10 -2.098 6.750 -5.679 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.621 8.770 -4.124 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.168 8.778 -3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.463 9.093 -6.031 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.139 7.808 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.175 11.203 -3.669 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.640 10.680 -2.936 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.750 10.917 -4.697 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.871 9.512 -5.575 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.560 9.474 -3.822 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.875 10.779 -4.820 1.00 0.00 H new ATOM 167 N SER A 11 -0.426 7.420 -2.089 1.00 0.00 N ATOM 168 CA SER A 11 -0.143 6.535 -0.958 1.00 0.00 C ATOM 169 C SER A 11 -1.446 6.260 -0.258 1.00 0.00 C ATOM 170 O SER A 11 -1.615 5.147 0.214 1.00 0.00 O ATOM 171 CB SER A 11 0.854 7.169 0.050 1.00 0.00 C ATOM 172 OG SER A 11 0.302 8.409 0.522 1.00 0.00 O ATOM 0 H SER A 11 0.082 8.305 -2.072 1.00 0.00 H new ATOM 0 HA SER A 11 0.317 5.621 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.030 6.491 0.885 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.818 7.342 -0.429 1.00 0.00 H new ATOM 0 HG SER A 11 0.921 8.820 1.161 1.00 0.00 H new ATOM 178 N ARG A 12 -2.392 7.225 -0.193 1.00 0.00 N ATOM 179 CA ARG A 12 -3.676 6.931 0.441 1.00 0.00 C ATOM 180 C ARG A 12 -4.439 5.876 -0.340 1.00 0.00 C ATOM 181 O ARG A 12 -5.124 5.085 0.291 1.00 0.00 O ATOM 182 CB ARG A 12 -4.562 8.206 0.538 1.00 0.00 C ATOM 183 CG ARG A 12 -5.703 8.077 1.597 1.00 0.00 C ATOM 184 CD ARG A 12 -7.072 8.611 1.089 1.00 0.00 C ATOM 185 NE ARG A 12 -7.724 7.555 0.307 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.810 7.498 -1.003 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.349 8.378 -1.858 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.427 6.438 -1.458 1.00 0.00 N ATOM 0 H ARG A 12 -2.290 8.172 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.457 6.562 1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.934 9.060 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.001 8.412 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.811 7.030 1.880 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.418 8.623 2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.701 8.902 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.927 9.501 0.477 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.152 6.791 0.831 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.866 9.211 -1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.474 8.230 -2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.793 5.742 -0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.542 6.307 -2.463 1.00 0.00 H new ATOM 202 N GLN A 13 -4.378 5.824 -1.694 1.00 0.00 N ATOM 203 CA GLN A 13 -5.187 4.835 -2.413 1.00 0.00 C ATOM 204 C GLN A 13 -4.665 3.429 -2.247 1.00 0.00 C ATOM 205 O GLN A 13 -5.487 2.535 -2.406 1.00 0.00 O ATOM 206 CB GLN A 13 -5.438 5.119 -3.926 1.00 0.00 C ATOM 207 CG GLN A 13 -4.356 4.513 -4.867 1.00 0.00 C ATOM 208 CD GLN A 13 -4.570 4.916 -6.306 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.761 5.676 -6.819 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.633 4.436 -6.981 1.00 0.00 N ATOM 0 H GLN A 13 -3.802 6.429 -2.279 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.157 4.934 -1.926 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.413 4.719 -4.204 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.479 6.197 -4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.368 4.840 -4.542 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.374 3.426 -4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.287 3.804 -6.520 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.784 4.705 -7.953 1.00 0.00 H new ATOM 219 N CYS A 14 -3.359 3.185 -1.974 1.00 0.00 N ATOM 220 CA CYS A 14 -2.951 1.827 -1.565 1.00 0.00 C ATOM 221 C CYS A 14 -3.115 1.585 -0.071 1.00 0.00 C ATOM 222 O CYS A 14 -3.164 0.444 0.353 1.00 0.00 O ATOM 223 CB CYS A 14 -1.480 1.486 -1.884 1.00 0.00 C ATOM 224 SG CYS A 14 -1.148 1.424 -3.663 1.00 0.00 S ATOM 0 H CYS A 14 -2.608 3.874 -2.026 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.618 1.193 -2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.830 2.230 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.229 0.524 -1.438 1.00 0.00 H new ATOM 229 N LEU A 15 -3.176 2.652 0.763 1.00 0.00 N ATOM 230 CA LEU A 15 -3.429 2.470 2.185 1.00 0.00 C ATOM 231 C LEU A 15 -4.802 1.861 2.332 1.00 0.00 C ATOM 232 O LEU A 15 -4.950 1.009 3.191 1.00 0.00 O ATOM 233 CB LEU A 15 -3.323 3.830 2.931 1.00 0.00 C ATOM 234 CG LEU A 15 -3.842 3.847 4.394 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.108 2.824 5.303 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.699 5.277 4.985 1.00 0.00 C ATOM 0 H LEU A 15 -3.054 3.621 0.470 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.687 1.807 2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.278 4.140 2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.875 4.578 2.362 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.892 3.554 4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.512 2.880 6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.253 1.818 4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.043 3.055 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.064 5.285 6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.650 5.573 4.971 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.282 5.978 4.387 1.00 0.00 H new ATOM 248 N GLU A 16 -5.826 2.244 1.534 1.00 0.00 N ATOM 249 CA GLU A 16 -7.149 1.644 1.730 1.00 0.00 C ATOM 250 C GLU A 16 -7.149 0.128 1.577 1.00 0.00 C ATOM 251 O GLU A 16 -7.479 -0.521 2.556 1.00 0.00 O ATOM 252 CB GLU A 16 -8.276 2.313 0.892 1.00 0.00 C ATOM 253 CG GLU A 16 -8.530 3.784 1.325 1.00 0.00 C ATOM 254 CD GLU A 16 -9.619 4.450 0.520 1.00 0.00 C ATOM 255 OE1 GLU A 16 -10.125 3.840 -0.461 1.00 0.00 O ATOM 256 OE2 GLU A 16 -9.980 5.607 0.869 1.00 0.00 O ATOM 0 H GLU A 16 -5.762 2.933 0.785 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.389 1.854 2.772 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.006 2.288 -0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.197 1.739 1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.800 3.806 2.381 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.607 4.354 1.220 1.00 0.00 H new ATOM 263 N PRO A 17 -6.815 -0.554 0.450 1.00 0.00 N ATOM 264 CA PRO A 17 -6.894 -2.010 0.440 1.00 0.00 C ATOM 265 C PRO A 17 -5.949 -2.614 1.452 1.00 0.00 C ATOM 266 O PRO A 17 -6.260 -3.683 1.956 1.00 0.00 O ATOM 267 CB PRO A 17 -6.519 -2.315 -1.032 1.00 0.00 C ATOM 268 CG PRO A 17 -5.668 -1.100 -1.466 1.00 0.00 C ATOM 269 CD PRO A 17 -6.361 0.094 -0.765 1.00 0.00 C ATOM 0 HA PRO A 17 -7.858 -2.430 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.957 -3.245 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.407 -2.422 -1.655 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.630 -1.204 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.661 -0.981 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.674 0.916 -0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.184 0.501 -1.352 1.00 0.00 H new ATOM 277 N CYS A 18 -4.809 -1.966 1.789 1.00 0.00 N ATOM 278 CA CYS A 18 -3.933 -2.544 2.809 1.00 0.00 C ATOM 279 C CYS A 18 -4.621 -2.569 4.165 1.00 0.00 C ATOM 280 O CYS A 18 -4.453 -3.544 4.880 1.00 0.00 O ATOM 281 CB CYS A 18 -2.547 -1.836 2.806 1.00 0.00 C ATOM 282 SG CYS A 18 -1.704 -2.234 1.233 1.00 0.00 S ATOM 0 H CYS A 18 -4.493 -1.084 1.386 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.732 -3.588 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.671 -0.758 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.948 -2.170 3.653 1.00 0.00 H new ATOM 287 N LYS A 19 -5.418 -1.563 4.598 1.00 0.00 N ATOM 288 CA LYS A 19 -6.086 -1.672 5.900 1.00 0.00 C ATOM 289 C LYS A 19 -7.149 -2.745 5.822 1.00 0.00 C ATOM 290 O LYS A 19 -7.345 -3.442 6.805 1.00 0.00 O ATOM 291 CB LYS A 19 -6.618 -0.313 6.461 1.00 0.00 C ATOM 292 CG LYS A 19 -7.977 0.190 5.886 1.00 0.00 C ATOM 293 CD LYS A 19 -9.261 -0.390 6.555 1.00 0.00 C ATOM 294 CE LYS A 19 -9.571 0.141 7.984 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.938 1.573 7.978 1.00 0.00 N ATOM 0 H LYS A 19 -5.604 -0.703 4.083 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.339 -1.969 6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.718 -0.406 7.542 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.864 0.452 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.005 1.276 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.008 -0.046 4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.114 -0.172 5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.166 -1.475 6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.385 -0.440 8.417 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.700 -0.007 8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.169 1.876 8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.139 2.135 7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.765 1.717 7.363 1.00 0.00 H new ATOM 309 N LYS A 20 -7.845 -2.901 4.670 1.00 0.00 N ATOM 310 CA LYS A 20 -8.905 -3.906 4.585 1.00 0.00 C ATOM 311 C LYS A 20 -8.296 -5.272 4.815 1.00 0.00 C ATOM 312 O LYS A 20 -8.832 -6.034 5.606 1.00 0.00 O ATOM 313 CB LYS A 20 -9.665 -3.894 3.226 1.00 0.00 C ATOM 314 CG LYS A 20 -10.471 -2.581 3.005 1.00 0.00 C ATOM 315 CD LYS A 20 -11.149 -2.496 1.605 1.00 0.00 C ATOM 316 CE LYS A 20 -12.252 -3.555 1.330 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.391 -3.415 2.262 1.00 0.00 N ATOM 0 H LYS A 20 -7.692 -2.359 3.820 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.643 -3.666 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.950 -4.019 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.345 -4.745 3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.237 -2.500 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.803 -1.729 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.586 -1.504 1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.378 -2.593 0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.607 -3.453 0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.827 -4.555 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.114 -4.128 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.060 -3.554 3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.801 -2.464 2.168 1.00 0.00 H new ATOM 331 N ALA A 21 -7.173 -5.599 4.137 1.00 0.00 N ATOM 332 CA ALA A 21 -6.552 -6.908 4.339 1.00 0.00 C ATOM 333 C ALA A 21 -6.138 -7.082 5.786 1.00 0.00 C ATOM 334 O ALA A 21 -6.392 -8.141 6.340 1.00 0.00 O ATOM 335 CB ALA A 21 -5.316 -7.093 3.420 1.00 0.00 C ATOM 0 H ALA A 21 -6.698 -4.991 3.469 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.292 -7.666 4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.877 -8.075 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.623 -7.012 2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.579 -6.322 3.642 1.00 0.00 H new ATOM 341 N GLY A 22 -5.507 -6.054 6.402 1.00 0.00 N ATOM 342 CA GLY A 22 -5.080 -6.134 7.805 1.00 0.00 C ATOM 343 C GLY A 22 -3.595 -5.869 7.931 1.00 0.00 C ATOM 344 O GLY A 22 -2.860 -6.697 8.456 1.00 0.00 O ATOM 0 H GLY A 22 -5.287 -5.168 5.946 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.635 -5.409 8.401 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.313 -7.121 8.205 1.00 0.00 H new ATOM 348 N MET A 23 -3.146 -4.690 7.438 1.00 0.00 N ATOM 349 CA MET A 23 -1.721 -4.394 7.383 1.00 0.00 C ATOM 350 C MET A 23 -1.403 -3.288 8.357 1.00 0.00 C ATOM 351 O MET A 23 -2.244 -2.427 8.560 1.00 0.00 O ATOM 352 CB MET A 23 -1.318 -3.996 5.942 1.00 0.00 C ATOM 353 CG MET A 23 -1.777 -5.045 4.887 1.00 0.00 C ATOM 354 SD MET A 23 -0.981 -6.667 5.068 1.00 0.00 S ATOM 355 CE MET A 23 0.570 -6.380 4.175 1.00 0.00 C ATOM 0 H MET A 23 -3.750 -3.949 7.082 1.00 0.00 H new ATOM 0 HA MET A 23 -1.150 -5.280 7.661 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.754 -3.027 5.700 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.235 -3.881 5.889 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.857 -5.171 4.960 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.568 -4.658 3.890 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.291 -7.153 4.441 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.383 -6.412 3.102 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.969 -5.402 4.445 1.00 0.00 H new ATOM 365 N ARG A 24 -0.195 -3.305 8.965 1.00 0.00 N ATOM 366 CA ARG A 24 0.175 -2.256 9.910 1.00 0.00 C ATOM 367 C ARG A 24 0.668 -1.038 9.167 1.00 0.00 C ATOM 368 O ARG A 24 0.414 0.047 9.666 1.00 0.00 O ATOM 369 CB ARG A 24 1.247 -2.795 10.891 1.00 0.00 C ATOM 370 CG ARG A 24 1.710 -1.755 11.945 1.00 0.00 C ATOM 371 CD ARG A 24 2.536 -2.406 13.094 1.00 0.00 C ATOM 372 NE ARG A 24 3.724 -3.147 12.662 1.00 0.00 N ATOM 373 CZ ARG A 24 4.538 -3.751 13.495 1.00 0.00 C ATOM 374 NH1 ARG A 24 4.392 -3.768 14.798 1.00 0.00 N ATOM 375 NH2 ARG A 24 5.552 -4.368 12.946 1.00 0.00 N ATOM 0 H ARG A 24 0.517 -4.020 8.816 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.699 -1.959 10.489 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.848 -3.668 11.407 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.113 -3.130 10.320 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.312 -0.989 11.456 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.838 -1.254 12.366 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.847 -1.623 13.786 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.887 -3.083 13.649 1.00 0.00 H new ATOM 0 HE ARG A 24 3.928 -3.196 11.664 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.602 -3.288 15.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.069 -4.261 15.381 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.668 -4.357 11.933 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.227 -4.860 13.531 1.00 0.00 H new ATOM 389 N PHE A 25 1.348 -1.177 7.999 1.00 0.00 N ATOM 390 CA PHE A 25 1.765 0.012 7.243 1.00 0.00 C ATOM 391 C PHE A 25 1.192 -0.018 5.844 1.00 0.00 C ATOM 392 O PHE A 25 0.954 -1.105 5.338 1.00 0.00 O ATOM 393 CB PHE A 25 3.304 0.172 7.148 1.00 0.00 C ATOM 394 CG PHE A 25 3.869 0.699 8.475 1.00 0.00 C ATOM 395 CD1 PHE A 25 4.123 -0.173 9.537 1.00 0.00 C ATOM 396 CD2 PHE A 25 4.134 2.066 8.636 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.653 0.308 10.739 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.670 2.549 9.832 1.00 0.00 C ATOM 399 CZ PHE A 25 4.933 1.668 10.886 1.00 0.00 C ATOM 0 H PHE A 25 1.607 -2.070 7.580 1.00 0.00 H new ATOM 0 HA PHE A 25 1.377 0.866 7.798 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.762 -0.787 6.906 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.556 0.859 6.340 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.909 -1.226 9.429 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.922 2.751 7.829 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.846 -0.374 11.554 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.881 3.602 9.943 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.351 2.038 11.810 1.00 0.00 H new ATOM 409 N GLY A 26 0.995 1.180 5.234 1.00 0.00 N ATOM 410 CA GLY A 26 0.407 1.284 3.903 1.00 0.00 C ATOM 411 C GLY A 26 1.055 2.446 3.187 1.00 0.00 C ATOM 412 O GLY A 26 0.553 3.549 3.333 1.00 0.00 O ATOM 0 H GLY A 26 1.239 2.077 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.563 0.360 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.670 1.435 3.975 1.00 0.00 H new ATOM 416 N LYS A 27 2.176 2.224 2.454 1.00 0.00 N ATOM 417 CA LYS A 27 2.904 3.332 1.824 1.00 0.00 C ATOM 418 C LYS A 27 3.088 3.009 0.360 1.00 0.00 C ATOM 419 O LYS A 27 3.134 1.823 0.073 1.00 0.00 O ATOM 420 CB LYS A 27 4.293 3.446 2.517 1.00 0.00 C ATOM 421 CG LYS A 27 5.242 4.528 1.924 1.00 0.00 C ATOM 422 CD LYS A 27 4.840 5.978 2.320 1.00 0.00 C ATOM 423 CE LYS A 27 5.441 7.056 1.375 1.00 0.00 C ATOM 424 NZ LYS A 27 6.912 6.965 1.263 1.00 0.00 N ATOM 0 H LYS A 27 2.582 1.302 2.292 1.00 0.00 H new ATOM 0 HA LYS A 27 2.360 4.271 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.137 3.662 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.791 2.478 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.260 4.335 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.246 4.443 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.753 6.062 2.313 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.168 6.174 3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.999 6.951 0.384 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.170 8.046 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.265 7.748 0.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.337 7.024 2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.171 6.059 0.824 1.00 0.00 H new ATOM 438 N CYS A 28 3.206 4.008 -0.559 1.00 0.00 N ATOM 439 CA CYS A 28 3.592 3.720 -1.943 1.00 0.00 C ATOM 440 C CYS A 28 4.949 4.324 -2.211 1.00 0.00 C ATOM 441 O CYS A 28 5.237 5.368 -1.641 1.00 0.00 O ATOM 442 CB CYS A 28 2.623 4.228 -3.046 1.00 0.00 C ATOM 443 SG CYS A 28 3.122 3.432 -4.621 1.00 0.00 S ATOM 0 H CYS A 28 3.040 4.994 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 28 3.578 2.632 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.592 3.975 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.673 5.313 -3.131 1.00 0.00 H new ATOM 448 N MET A 29 5.770 3.691 -3.081 1.00 0.00 N ATOM 449 CA MET A 29 6.971 4.326 -3.600 1.00 0.00 C ATOM 450 C MET A 29 6.649 4.598 -5.050 1.00 0.00 C ATOM 451 O MET A 29 6.204 3.658 -5.684 1.00 0.00 O ATOM 452 CB MET A 29 8.175 3.359 -3.514 1.00 0.00 C ATOM 453 CG MET A 29 8.602 3.074 -2.051 1.00 0.00 C ATOM 454 SD MET A 29 9.124 4.580 -1.157 1.00 0.00 S ATOM 455 CE MET A 29 10.486 5.218 -2.187 1.00 0.00 C ATOM 0 H MET A 29 5.611 2.745 -3.428 1.00 0.00 H new ATOM 0 HA MET A 29 7.236 5.224 -3.042 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.919 2.420 -4.004 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.018 3.783 -4.059 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.771 2.611 -1.519 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.421 2.355 -2.050 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.018 5.998 -1.643 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.174 4.406 -2.424 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.081 5.631 -3.111 1.00 0.00 H new ATOM 465 N ASN A 30 6.856 5.839 -5.557 1.00 0.00 N ATOM 466 CA ASN A 30 6.389 6.197 -6.894 1.00 0.00 C ATOM 467 C ASN A 30 6.585 5.053 -7.864 1.00 0.00 C ATOM 468 O ASN A 30 7.678 4.912 -8.389 1.00 0.00 O ATOM 469 CB ASN A 30 7.111 7.482 -7.383 1.00 0.00 C ATOM 470 CG ASN A 30 6.637 7.865 -8.765 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.753 8.701 -8.876 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.199 7.270 -9.840 1.00 0.00 N ATOM 0 H ASN A 30 7.337 6.589 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 30 5.319 6.401 -6.846 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.920 8.300 -6.688 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.189 7.318 -7.395 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.887 7.515 -10.780 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.935 6.576 -9.712 1.00 0.00 H new ATOM 479 N GLY A 31 5.538 4.224 -8.096 1.00 0.00 N ATOM 480 CA GLY A 31 5.671 3.073 -8.982 1.00 0.00 C ATOM 481 C GLY A 31 4.859 1.919 -8.438 1.00 0.00 C ATOM 482 O GLY A 31 3.834 1.600 -9.022 1.00 0.00 O ATOM 0 H GLY A 31 4.612 4.339 -7.683 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.329 3.331 -9.984 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.719 2.786 -9.067 1.00 0.00 H new ATOM 486 N LYS A 32 5.303 1.301 -7.317 1.00 0.00 N ATOM 487 CA LYS A 32 4.652 0.093 -6.798 1.00 0.00 C ATOM 488 C LYS A 32 4.298 0.283 -5.345 1.00 0.00 C ATOM 489 O LYS A 32 4.873 1.186 -4.759 1.00 0.00 O ATOM 490 CB LYS A 32 5.637 -1.094 -6.945 1.00 0.00 C ATOM 491 CG LYS A 32 5.975 -1.346 -8.442 1.00 0.00 C ATOM 492 CD LYS A 32 6.975 -2.520 -8.654 1.00 0.00 C ATOM 493 CE LYS A 32 8.465 -2.076 -8.687 1.00 0.00 C ATOM 494 NZ LYS A 32 8.933 -1.409 -7.456 1.00 0.00 N ATOM 0 H LYS A 32 6.100 1.621 -6.767 1.00 0.00 H new ATOM 0 HA LYS A 32 3.737 -0.106 -7.356 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.552 -0.885 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.199 -1.992 -6.510 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.054 -1.559 -8.985 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.396 -0.437 -8.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.840 -3.249 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.735 -3.025 -9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.088 -2.952 -8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.611 -1.400 -9.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.962 -1.268 -7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.462 -0.487 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.705 -2.001 -6.632 1.00 0.00 H new ATOM 508 N CYS A 33 3.376 -0.533 -4.766 1.00 0.00 N ATOM 509 CA CYS A 33 2.944 -0.312 -3.384 1.00 0.00 C ATOM 510 C CYS A 33 3.603 -1.270 -2.421 1.00 0.00 C ATOM 511 O CYS A 33 3.844 -2.406 -2.797 1.00 0.00 O ATOM 512 CB CYS A 33 1.398 -0.255 -3.227 1.00 0.00 C ATOM 513 SG CYS A 33 0.879 1.431 -3.690 1.00 0.00 S ATOM 0 H CYS A 33 2.935 -1.326 -5.231 1.00 0.00 H new ATOM 0 HA CYS A 33 3.294 0.684 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.918 -0.996 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.106 -0.481 -2.202 1.00 0.00 H new ATOM 518 N HIS A 34 3.907 -0.797 -1.184 1.00 0.00 N ATOM 519 CA HIS A 34 4.655 -1.580 -0.207 1.00 0.00 C ATOM 520 C HIS A 34 3.852 -1.577 1.076 1.00 0.00 C ATOM 521 O HIS A 34 3.840 -0.546 1.735 1.00 0.00 O ATOM 522 CB HIS A 34 6.053 -0.924 0.010 1.00 0.00 C ATOM 523 CG HIS A 34 6.921 -1.118 -1.212 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.998 -1.873 -1.244 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.717 -0.565 -2.423 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.491 -1.881 -2.441 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.801 -1.135 -3.178 1.00 0.00 N ATOM 0 H HIS A 34 3.637 0.129 -0.854 1.00 0.00 H new ATOM 0 HA HIS A 34 4.812 -2.604 -0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.935 0.140 0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.537 -1.364 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.947 0.122 -2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.359 -2.441 -2.756 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.982 -0.959 -4.166 1.00 0.00 H new ATOM 535 N CYS A 35 3.185 -2.703 1.442 1.00 0.00 N ATOM 536 CA CYS A 35 2.459 -2.760 2.715 1.00 0.00 C ATOM 537 C CYS A 35 3.121 -3.782 3.612 1.00 0.00 C ATOM 538 O CYS A 35 3.804 -4.640 3.075 1.00 0.00 O ATOM 539 CB CYS A 35 0.956 -3.061 2.465 1.00 0.00 C ATOM 540 SG CYS A 35 0.225 -1.666 1.538 1.00 0.00 S ATOM 0 H CYS A 35 3.141 -3.556 0.884 1.00 0.00 H new ATOM 0 HA CYS A 35 2.500 -1.795 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.845 -3.988 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.436 -3.199 3.413 1.00 0.00 H new ATOM 545 N THR A 36 2.949 -3.693 4.959 1.00 0.00 N ATOM 546 CA THR A 36 3.595 -4.642 5.875 1.00 0.00 C ATOM 547 C THR A 36 2.551 -5.216 6.809 1.00 0.00 C ATOM 548 O THR A 36 1.747 -4.412 7.258 1.00 0.00 O ATOM 549 CB THR A 36 4.756 -3.994 6.679 1.00 0.00 C ATOM 550 OG1 THR A 36 4.261 -3.070 7.661 1.00 0.00 O ATOM 551 CG2 THR A 36 5.716 -3.232 5.731 1.00 0.00 C ATOM 0 H THR A 36 2.377 -2.983 5.417 1.00 0.00 H new ATOM 0 HA THR A 36 4.040 -5.439 5.280 1.00 0.00 H new ATOM 0 HB THR A 36 5.288 -4.802 7.181 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.014 -2.680 8.152 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.522 -2.785 6.312 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.135 -3.926 5.003 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.167 -2.448 5.210 1.00 0.00 H new ATOM 559 N PRO A 37 2.508 -6.543 7.115 1.00 0.00 N ATOM 560 CA PRO A 37 1.363 -7.098 7.821 1.00 0.00 C ATOM 561 C PRO A 37 1.329 -6.716 9.276 1.00 0.00 C ATOM 562 O PRO A 37 2.385 -6.418 9.811 1.00 0.00 O ATOM 563 CB PRO A 37 1.620 -8.615 7.647 1.00 0.00 C ATOM 564 CG PRO A 37 3.161 -8.703 7.586 1.00 0.00 C ATOM 565 CD PRO A 37 3.547 -7.484 6.715 1.00 0.00 C ATOM 0 HA PRO A 37 0.405 -6.743 7.441 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.216 -9.191 8.480 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.158 -9.001 6.738 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.608 -8.647 8.579 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.494 -9.640 7.139 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.549 -7.116 6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.517 -7.708 5.649 1.00 0.00 H new ATOM 573 N LYS A 38 0.138 -6.737 9.927 1.00 0.00 N ATOM 574 CA LYS A 38 0.111 -6.545 11.376 1.00 0.00 C ATOM 575 C LYS A 38 0.274 -7.907 11.998 1.00 0.00 C ATOM 576 O LYS A 38 1.271 -8.195 12.638 1.00 0.00 O ATOM 577 CB LYS A 38 -1.220 -5.896 11.847 1.00 0.00 C ATOM 578 CG LYS A 38 -1.172 -5.545 13.361 1.00 0.00 C ATOM 579 CD LYS A 38 -2.544 -5.091 13.934 1.00 0.00 C ATOM 580 CE LYS A 38 -3.090 -3.797 13.273 1.00 0.00 C ATOM 581 NZ LYS A 38 -4.308 -3.323 13.962 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.688 -8.813 11.846 1.00 0.00 O ATOM 0 H LYS A 38 -0.770 -6.879 9.485 1.00 0.00 H new ATOM 0 HA LYS A 38 0.910 -5.868 11.677 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.412 -4.993 11.268 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.048 -6.579 11.656 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.825 -6.416 13.917 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.440 -4.753 13.520 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.269 -5.893 13.799 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.445 -4.928 15.007 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.326 -3.020 13.301 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.313 -3.987 12.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.653 -2.457 13.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.043 -4.057 13.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.087 -3.120 14.958 1.00 0.00 H new TER 596 LYS A 38