USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ -159:sc= -0.193 (180deg=-0.677) USER MOD Single : A 5 SER OG : rot 93:sc= 0.936 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0017 K(o=-0.0017,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.619 6.046 7.031 1.00 0.00 N ATOM 2 CA ARG A 1 -4.546 6.803 5.748 1.00 0.00 C ATOM 3 C ARG A 1 -3.489 6.181 4.827 1.00 0.00 C ATOM 4 O ARG A 1 -3.496 6.388 3.631 1.00 0.00 O ATOM 5 CB ARG A 1 -4.147 8.222 6.150 1.00 0.00 C ATOM 6 CG ARG A 1 -5.363 8.946 6.732 1.00 0.00 C ATOM 7 CD ARG A 1 -6.291 9.376 5.594 1.00 0.00 C ATOM 8 NE ARG A 1 -5.506 10.371 4.815 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.631 10.427 3.517 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.620 11.092 2.988 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.767 9.820 2.750 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.536 6.225 7.488 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.520 5.029 6.840 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.852 6.356 7.661 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.489 6.787 5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.342 8.191 6.885 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.767 8.764 5.284 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.895 8.290 7.422 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.042 9.817 7.303 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.577 8.526 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.212 9.814 5.979 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.871 11.009 5.295 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.294 11.567 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.720 11.137 1.974 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.993 9.301 3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.866 9.864 1.736 1.00 0.00 H new ATOM 27 N CYS A 2 -2.583 5.419 5.379 1.00 0.00 N ATOM 28 CA CYS A 2 -1.526 4.782 4.539 1.00 0.00 C ATOM 29 C CYS A 2 -1.110 3.439 5.136 1.00 0.00 C ATOM 30 O CYS A 2 -1.070 3.262 6.337 1.00 0.00 O ATOM 31 CB CYS A 2 -0.365 5.768 4.541 1.00 0.00 C ATOM 32 SG CYS A 2 0.333 5.918 6.203 1.00 0.00 S ATOM 0 H CYS A 2 -2.529 5.210 6.376 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.872 4.575 3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.405 5.434 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.707 6.743 4.194 1.00 0.00 H new ATOM 37 N LEU A 3 -0.808 2.489 4.296 1.00 0.00 N ATOM 38 CA LEU A 3 -0.403 1.148 4.800 1.00 0.00 C ATOM 39 C LEU A 3 1.087 1.138 5.140 1.00 0.00 C ATOM 40 O LEU A 3 1.900 1.613 4.374 1.00 0.00 O ATOM 41 CB LEU A 3 -0.690 0.184 3.648 1.00 0.00 C ATOM 42 CG LEU A 3 -2.114 0.400 3.136 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.283 -0.314 1.794 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.112 -0.172 4.146 1.00 0.00 C ATOM 0 H LEU A 3 -0.824 2.584 3.281 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.941 0.873 5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.025 0.344 2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.566 -0.846 3.984 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.298 1.467 3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.298 -0.162 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.572 0.091 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.100 -1.381 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.128 -0.018 3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.930 -1.239 4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.990 0.333 5.104 1.00 0.00 H new ATOM 56 N PRO A 4 1.395 0.586 6.282 1.00 0.00 N ATOM 57 CA PRO A 4 2.801 0.496 6.727 1.00 0.00 C ATOM 58 C PRO A 4 3.481 -0.705 6.059 1.00 0.00 C ATOM 59 O PRO A 4 2.865 -1.728 5.841 1.00 0.00 O ATOM 60 CB PRO A 4 2.683 0.286 8.234 1.00 0.00 C ATOM 61 CG PRO A 4 1.333 -0.331 8.450 1.00 0.00 C ATOM 62 CD PRO A 4 0.468 0.006 7.259 1.00 0.00 C ATOM 0 HA PRO A 4 3.397 1.372 6.472 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.475 -0.366 8.602 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.773 1.231 8.770 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.422 -1.412 8.562 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.883 0.049 9.367 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.023 -0.882 6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.318 0.712 7.527 1.00 0.00 H new ATOM 70 N SER A 5 4.742 -0.583 5.724 1.00 0.00 N ATOM 71 CA SER A 5 5.455 -1.717 5.062 1.00 0.00 C ATOM 72 C SER A 5 5.016 -3.047 5.675 1.00 0.00 C ATOM 73 O SER A 5 4.635 -3.118 6.827 1.00 0.00 O ATOM 74 CB SER A 5 6.940 -1.471 5.335 1.00 0.00 C ATOM 75 OG SER A 5 7.655 -2.688 5.165 1.00 0.00 O ATOM 0 H SER A 5 5.307 0.252 5.880 1.00 0.00 H new ATOM 0 HA SER A 5 5.240 -1.769 3.995 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.326 -0.711 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.078 -1.093 6.348 1.00 0.00 H new ATOM 0 HG SER A 5 7.994 -2.743 4.247 1.00 0.00 H new ATOM 81 N GLY A 6 5.053 -4.101 4.911 1.00 0.00 N ATOM 82 CA GLY A 6 4.622 -5.421 5.446 1.00 0.00 C ATOM 83 C GLY A 6 3.127 -5.601 5.180 1.00 0.00 C ATOM 84 O GLY A 6 2.480 -6.455 5.754 1.00 0.00 O ATOM 0 H GLY A 6 5.363 -4.106 3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.188 -6.223 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.824 -5.478 6.516 1.00 0.00 H new ATOM 88 N LYS A 7 2.575 -4.801 4.307 1.00 0.00 N ATOM 89 CA LYS A 7 1.121 -4.921 3.992 1.00 0.00 C ATOM 90 C LYS A 7 0.935 -5.178 2.495 1.00 0.00 C ATOM 91 O LYS A 7 1.874 -5.125 1.731 1.00 0.00 O ATOM 92 CB LYS A 7 0.515 -3.571 4.386 1.00 0.00 C ATOM 93 CG LYS A 7 -0.789 -3.798 5.154 1.00 0.00 C ATOM 94 CD LYS A 7 -0.515 -3.735 6.659 1.00 0.00 C ATOM 95 CE LYS A 7 -1.386 -4.765 7.380 1.00 0.00 C ATOM 96 NZ LYS A 7 -2.065 -4.007 8.468 1.00 0.00 N ATOM 0 H LYS A 7 3.069 -4.068 3.797 1.00 0.00 H new ATOM 0 HA LYS A 7 0.646 -5.746 4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.219 -3.011 5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.325 -2.973 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.523 -3.042 4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.214 -4.767 4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.539 -3.932 6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.728 -2.735 7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.111 -5.213 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.782 -5.578 7.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.681 -4.649 9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.351 -3.598 9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.638 -3.244 8.054 1.00 0.00 H new ATOM 110 N ALA A 8 -0.263 -5.463 2.068 1.00 0.00 N ATOM 111 CA ALA A 8 -0.492 -5.719 0.615 1.00 0.00 C ATOM 112 C ALA A 8 -0.876 -4.423 -0.103 1.00 0.00 C ATOM 113 O ALA A 8 -1.392 -3.498 0.490 1.00 0.00 O ATOM 114 CB ALA A 8 -1.637 -6.731 0.560 1.00 0.00 C ATOM 0 H ALA A 8 -1.092 -5.530 2.658 1.00 0.00 H new ATOM 0 HA ALA A 8 0.403 -6.096 0.120 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.863 -6.969 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.344 -7.640 1.085 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.521 -6.306 1.035 1.00 0.00 H new ATOM 120 N CYS A 9 -0.628 -4.361 -1.383 1.00 0.00 N ATOM 121 CA CYS A 9 -0.977 -3.138 -2.163 1.00 0.00 C ATOM 122 C CYS A 9 -1.038 -3.488 -3.651 1.00 0.00 C ATOM 123 O CYS A 9 -0.165 -3.137 -4.421 1.00 0.00 O ATOM 124 CB CYS A 9 0.148 -2.141 -1.883 1.00 0.00 C ATOM 125 SG CYS A 9 1.728 -2.844 -2.419 1.00 0.00 S ATOM 0 H CYS A 9 -0.196 -5.109 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.946 -2.725 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.042 -1.205 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.184 -1.907 -0.819 1.00 0.00 H new ATOM 130 N ALA A 10 -2.059 -4.188 -4.058 1.00 0.00 N ATOM 131 CA ALA A 10 -2.174 -4.574 -5.491 1.00 0.00 C ATOM 132 C ALA A 10 -3.447 -3.989 -6.102 1.00 0.00 C ATOM 133 O ALA A 10 -4.396 -4.695 -6.376 1.00 0.00 O ATOM 134 CB ALA A 10 -2.243 -6.100 -5.486 1.00 0.00 C ATOM 0 H ALA A 10 -2.820 -4.510 -3.459 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.338 -4.201 -6.082 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.329 -6.464 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.338 -6.504 -5.033 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.111 -6.423 -4.912 1.00 0.00 H new ATOM 140 N GLY A 11 -3.473 -2.707 -6.319 1.00 0.00 N ATOM 141 CA GLY A 11 -4.685 -2.083 -6.916 1.00 0.00 C ATOM 142 C GLY A 11 -4.361 -0.659 -7.366 1.00 0.00 C ATOM 143 O GLY A 11 -4.683 -0.265 -8.468 1.00 0.00 O ATOM 0 H GLY A 11 -2.710 -2.064 -6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.030 -2.674 -7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.495 -2.069 -6.187 1.00 0.00 H new ATOM 147 N VAL A 12 -3.736 0.112 -6.510 1.00 0.00 N ATOM 148 CA VAL A 12 -3.376 1.529 -6.848 1.00 0.00 C ATOM 149 C VAL A 12 -4.587 2.454 -6.645 1.00 0.00 C ATOM 150 O VAL A 12 -4.442 3.611 -6.309 1.00 0.00 O ATOM 151 CB VAL A 12 -2.887 1.510 -8.314 1.00 0.00 C ATOM 152 CG1 VAL A 12 -3.897 2.196 -9.247 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.545 2.240 -8.405 1.00 0.00 C ATOM 0 H VAL A 12 -3.455 -0.184 -5.575 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.593 1.919 -6.197 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.780 0.471 -8.627 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.525 2.166 -10.271 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.853 1.676 -9.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.030 3.233 -8.939 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.195 2.230 -9.437 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.668 3.271 -8.074 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.815 1.740 -7.769 1.00 0.00 H new ATOM 163 N THR A 13 -5.774 1.953 -6.839 1.00 0.00 N ATOM 164 CA THR A 13 -6.980 2.805 -6.649 1.00 0.00 C ATOM 165 C THR A 13 -7.471 2.690 -5.206 1.00 0.00 C ATOM 166 O THR A 13 -8.283 3.472 -4.753 1.00 0.00 O ATOM 167 CB THR A 13 -8.019 2.242 -7.614 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.261 2.905 -7.414 1.00 0.00 O ATOM 169 CG2 THR A 13 -8.186 0.745 -7.358 1.00 0.00 C ATOM 0 H THR A 13 -5.961 0.991 -7.121 1.00 0.00 H new ATOM 0 HA THR A 13 -6.781 3.860 -6.840 1.00 0.00 H new ATOM 0 HB THR A 13 -7.690 2.400 -8.641 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.928 2.544 -8.035 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.928 0.339 -8.046 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.232 0.241 -7.514 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.517 0.586 -6.332 1.00 0.00 H new ATOM 177 N GLN A 14 -6.981 1.717 -4.481 1.00 0.00 N ATOM 178 CA GLN A 14 -7.413 1.549 -3.064 1.00 0.00 C ATOM 179 C GLN A 14 -7.503 2.919 -2.389 1.00 0.00 C ATOM 180 O GLN A 14 -6.935 3.887 -2.855 1.00 0.00 O ATOM 181 CB GLN A 14 -6.319 0.694 -2.417 1.00 0.00 C ATOM 182 CG GLN A 14 -4.954 1.332 -2.682 1.00 0.00 C ATOM 183 CD GLN A 14 -3.848 0.321 -2.372 1.00 0.00 C ATOM 184 OE1 GLN A 14 -4.107 -0.728 -1.817 1.00 0.00 O ATOM 185 NE2 GLN A 14 -2.620 0.595 -2.712 1.00 0.00 N ATOM 0 H GLN A 14 -6.300 1.032 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.394 1.082 -2.974 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.493 0.612 -1.344 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.345 -0.318 -2.822 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.887 1.653 -3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.831 2.222 -2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.404 1.476 -3.178 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.875 -0.072 -2.512 1.00 0.00 H new ATOM 194 N LYS A 15 -8.220 3.020 -1.305 1.00 0.00 N ATOM 195 CA LYS A 15 -8.344 4.340 -0.623 1.00 0.00 C ATOM 196 C LYS A 15 -7.100 4.628 0.221 1.00 0.00 C ATOM 197 O LYS A 15 -6.830 5.759 0.575 1.00 0.00 O ATOM 198 CB LYS A 15 -9.577 4.216 0.271 1.00 0.00 C ATOM 199 CG LYS A 15 -9.655 5.436 1.190 1.00 0.00 C ATOM 200 CD LYS A 15 -11.107 5.670 1.604 1.00 0.00 C ATOM 201 CE LYS A 15 -11.172 5.895 3.114 1.00 0.00 C ATOM 202 NZ LYS A 15 -11.782 4.652 3.660 1.00 0.00 N ATOM 0 H LYS A 15 -8.723 2.251 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.438 5.158 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.478 4.147 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.522 3.302 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.035 5.280 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.265 6.316 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.512 6.535 1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.719 4.812 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.179 6.064 3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.774 6.771 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.861 4.729 4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.729 4.521 3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.184 3.836 3.418 1.00 0.00 H new ATOM 216 N ILE A 16 -6.342 3.619 0.550 1.00 0.00 N ATOM 217 CA ILE A 16 -5.124 3.850 1.376 1.00 0.00 C ATOM 218 C ILE A 16 -3.868 3.398 0.623 1.00 0.00 C ATOM 219 O ILE A 16 -3.577 2.222 0.545 1.00 0.00 O ATOM 220 CB ILE A 16 -5.335 3.008 2.630 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.621 3.459 3.328 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.148 3.196 3.575 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.030 2.414 4.368 1.00 0.00 C ATOM 0 H ILE A 16 -6.512 2.649 0.284 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.980 4.905 1.611 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.416 1.956 2.357 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.467 4.425 3.809 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.418 3.591 2.596 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.298 2.595 4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.232 2.881 3.076 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.067 4.247 3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.945 2.735 4.865 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.201 1.457 3.875 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.235 2.305 5.106 1.00 0.00 H new ATOM 235 N PRO A 17 -3.167 4.364 0.096 1.00 0.00 N ATOM 236 CA PRO A 17 -1.921 4.083 -0.660 1.00 0.00 C ATOM 237 C PRO A 17 -0.775 3.768 0.307 1.00 0.00 C ATOM 238 O PRO A 17 -0.874 4.000 1.496 1.00 0.00 O ATOM 239 CB PRO A 17 -1.656 5.388 -1.402 1.00 0.00 C ATOM 240 CG PRO A 17 -2.332 6.448 -0.589 1.00 0.00 C ATOM 241 CD PRO A 17 -3.469 5.796 0.157 1.00 0.00 C ATOM 0 HA PRO A 17 -2.005 3.225 -1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.587 5.581 -1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.057 5.353 -2.415 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.628 6.903 0.108 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.704 7.245 -1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.523 6.148 1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.430 6.020 -0.307 1.00 0.00 H new ATOM 249 N CYS A 18 0.315 3.244 -0.190 1.00 0.00 N ATOM 250 CA CYS A 18 1.458 2.924 0.712 1.00 0.00 C ATOM 251 C CYS A 18 2.029 4.210 1.308 1.00 0.00 C ATOM 252 O CYS A 18 2.481 5.090 0.604 1.00 0.00 O ATOM 253 CB CYS A 18 2.500 2.230 -0.171 1.00 0.00 C ATOM 254 SG CYS A 18 3.643 1.267 0.863 1.00 0.00 S ATOM 0 H CYS A 18 0.462 3.025 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 18 1.156 2.289 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.004 1.575 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.054 2.972 -0.747 1.00 0.00 H new ATOM 259 N CYS A 19 2.024 4.307 2.607 1.00 0.00 N ATOM 260 CA CYS A 19 2.577 5.516 3.284 1.00 0.00 C ATOM 261 C CYS A 19 3.885 5.865 2.599 1.00 0.00 C ATOM 262 O CYS A 19 4.271 7.011 2.475 1.00 0.00 O ATOM 263 CB CYS A 19 2.815 5.074 4.727 1.00 0.00 C ATOM 264 SG CYS A 19 2.272 6.373 5.863 1.00 0.00 S ATOM 0 H CYS A 19 1.657 3.594 3.237 1.00 0.00 H new ATOM 0 HA CYS A 19 1.927 6.390 3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.271 4.151 4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.873 4.861 4.882 1.00 0.00 H new ATOM 269 N GLY A 20 4.534 4.855 2.114 1.00 0.00 N ATOM 270 CA GLY A 20 5.802 5.052 1.372 1.00 0.00 C ATOM 271 C GLY A 20 5.501 4.759 -0.091 1.00 0.00 C ATOM 272 O GLY A 20 4.832 5.520 -0.761 1.00 0.00 O ATOM 0 H GLY A 20 4.236 3.883 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.169 6.071 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.579 4.386 1.749 1.00 0.00 H new ATOM 276 N SER A 21 5.945 3.644 -0.586 1.00 0.00 N ATOM 277 CA SER A 21 5.627 3.299 -1.994 1.00 0.00 C ATOM 278 C SER A 21 5.363 1.797 -2.101 1.00 0.00 C ATOM 279 O SER A 21 6.066 1.002 -1.526 1.00 0.00 O ATOM 280 CB SER A 21 6.855 3.706 -2.806 1.00 0.00 C ATOM 281 OG SER A 21 6.957 5.124 -2.823 1.00 0.00 O ATOM 0 H SER A 21 6.510 2.961 -0.082 1.00 0.00 H new ATOM 0 HA SER A 21 4.736 3.809 -2.360 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.754 3.270 -2.370 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.776 3.323 -3.823 1.00 0.00 H new ATOM 0 HG SER A 21 7.745 5.389 -3.342 1.00 0.00 H new ATOM 287 N CYS A 22 4.349 1.403 -2.819 1.00 0.00 N ATOM 288 CA CYS A 22 4.046 -0.054 -2.928 1.00 0.00 C ATOM 289 C CYS A 22 4.981 -0.740 -3.932 1.00 0.00 C ATOM 290 O CYS A 22 5.090 -0.341 -5.074 1.00 0.00 O ATOM 291 CB CYS A 22 2.592 -0.113 -3.408 1.00 0.00 C ATOM 292 SG CYS A 22 2.218 -1.765 -4.054 1.00 0.00 S ATOM 0 H CYS A 22 3.720 2.020 -3.332 1.00 0.00 H new ATOM 0 HA CYS A 22 4.190 -0.574 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.919 0.125 -2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.426 0.636 -4.183 1.00 0.00 H new ATOM 297 N VAL A 23 5.643 -1.783 -3.507 1.00 0.00 N ATOM 298 CA VAL A 23 6.561 -2.521 -4.425 1.00 0.00 C ATOM 299 C VAL A 23 6.387 -4.025 -4.219 1.00 0.00 C ATOM 300 O VAL A 23 6.279 -4.504 -3.109 1.00 0.00 O ATOM 301 CB VAL A 23 7.990 -2.113 -4.051 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.865 -2.086 -5.308 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.004 -0.727 -3.391 1.00 0.00 C ATOM 0 H VAL A 23 5.588 -2.158 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 23 6.347 -2.286 -5.468 1.00 0.00 H new ATOM 0 HB VAL A 23 8.383 -2.843 -3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.880 -1.795 -5.038 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.880 -3.077 -5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.459 -1.367 -6.019 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.028 -0.457 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.598 0.010 -4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.396 -0.749 -2.486 1.00 0.00 H new ATOM 313 N ARG A 24 6.367 -4.757 -5.286 1.00 0.00 N ATOM 314 CA ARG A 24 6.198 -6.239 -5.205 1.00 0.00 C ATOM 315 C ARG A 24 4.868 -6.597 -4.553 1.00 0.00 C ATOM 316 O ARG A 24 4.731 -7.597 -3.877 1.00 0.00 O ATOM 317 CB ARG A 24 7.376 -6.757 -4.380 1.00 0.00 C ATOM 318 CG ARG A 24 7.330 -8.286 -4.344 1.00 0.00 C ATOM 319 CD ARG A 24 8.721 -8.855 -4.640 1.00 0.00 C ATOM 320 NE ARG A 24 8.484 -10.294 -4.951 1.00 0.00 N ATOM 321 CZ ARG A 24 9.348 -10.962 -5.667 1.00 0.00 C ATOM 322 NH1 ARG A 24 10.614 -10.647 -5.624 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.946 -11.943 -6.427 1.00 0.00 N ATOM 0 H ARG A 24 6.462 -4.391 -6.233 1.00 0.00 H new ATOM 0 HA ARG A 24 6.186 -6.693 -6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.317 -6.420 -4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.331 -6.356 -3.368 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.989 -8.626 -3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.613 -8.655 -5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.189 -8.340 -5.479 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.386 -8.739 -3.784 1.00 0.00 H new ATOM 0 HE ARG A 24 7.645 -10.758 -4.604 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.929 -9.879 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.289 -11.169 -6.183 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.957 -12.188 -6.462 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.621 -12.465 -6.986 1.00 0.00 H new ATOM 337 N GLY A 25 3.889 -5.787 -4.783 1.00 0.00 N ATOM 338 CA GLY A 25 2.533 -6.046 -4.221 1.00 0.00 C ATOM 339 C GLY A 25 2.563 -5.884 -2.706 1.00 0.00 C ATOM 340 O GLY A 25 1.597 -6.163 -2.025 1.00 0.00 O ATOM 0 H GLY A 25 3.964 -4.939 -5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.811 -5.355 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.207 -7.053 -4.482 1.00 0.00 H new ATOM 344 N LYS A 26 3.660 -5.437 -2.170 1.00 0.00 N ATOM 345 CA LYS A 26 3.734 -5.263 -0.697 1.00 0.00 C ATOM 346 C LYS A 26 4.248 -3.867 -0.328 1.00 0.00 C ATOM 347 O LYS A 26 5.306 -3.448 -0.752 1.00 0.00 O ATOM 348 CB LYS A 26 4.709 -6.335 -0.202 1.00 0.00 C ATOM 349 CG LYS A 26 4.612 -6.445 1.324 1.00 0.00 C ATOM 350 CD LYS A 26 4.062 -7.820 1.707 1.00 0.00 C ATOM 351 CE LYS A 26 3.665 -7.818 3.185 1.00 0.00 C ATOM 352 NZ LYS A 26 3.310 -9.230 3.492 1.00 0.00 N ATOM 0 H LYS A 26 4.504 -5.186 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 26 2.749 -5.363 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.476 -7.295 -0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.727 -6.080 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.595 -6.298 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.963 -5.661 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.198 -8.063 1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.813 -8.588 1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.486 -7.472 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.822 -7.151 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.027 -9.308 4.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.521 -9.530 2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.133 -9.841 3.317 1.00 0.00 H new ATOM 366 N CYS A 27 3.499 -3.152 0.467 1.00 0.00 N ATOM 367 CA CYS A 27 3.924 -1.786 0.885 1.00 0.00 C ATOM 368 C CYS A 27 5.418 -1.795 1.226 1.00 0.00 C ATOM 369 O CYS A 27 5.873 -2.564 2.049 1.00 0.00 O ATOM 370 CB CYS A 27 3.091 -1.490 2.133 1.00 0.00 C ATOM 371 SG CYS A 27 2.440 0.208 2.096 1.00 0.00 S ATOM 0 H CYS A 27 2.604 -3.459 0.848 1.00 0.00 H new ATOM 0 HA CYS A 27 3.775 -1.038 0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.265 -2.198 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.703 -1.629 3.024 1.00 0.00 H new ATOM 376 N SER A 28 6.179 -0.951 0.597 1.00 0.00 N ATOM 377 CA SER A 28 7.643 -0.904 0.872 1.00 0.00 C ATOM 378 C SER A 28 7.896 -0.867 2.381 1.00 0.00 C ATOM 379 O SER A 28 7.991 -1.930 2.973 1.00 0.00 O ATOM 380 CB SER A 28 8.128 0.389 0.217 1.00 0.00 C ATOM 381 OG SER A 28 9.533 0.508 0.391 1.00 0.00 O ATOM 382 OXT SER A 28 7.991 0.225 2.918 1.00 0.00 O ATOM 0 H SER A 28 5.850 -0.285 -0.102 1.00 0.00 H new ATOM 0 HA SER A 28 8.164 -1.779 0.483 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.881 0.387 -0.845 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.622 1.246 0.660 1.00 0.00 H new ATOM 0 HG SER A 28 9.846 1.336 -0.030 1.00 0.00 H new TER 388 SER A 28