USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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+ -114:sc= 0.0622 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 0.984 (180deg=0.889) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00546 USER MOD Single : A 25 ASN : amide:sc= 0.146 K(o=0.15,f=-2.5) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.654 -3.718 11.733 1.00 0.00 N ATOM 2 CA GLY A 1 -8.363 -2.883 10.544 1.00 0.00 C ATOM 3 C GLY A 1 -8.418 -3.682 9.244 1.00 0.00 C ATOM 4 O GLY A 1 -8.397 -4.913 9.265 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.546 -3.405 12.167 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.739 -4.714 11.445 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.881 -3.622 12.422 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.080 -2.064 10.494 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.375 -2.435 10.651 1.00 0.00 H new ATOM 10 N VAL A 2 -8.477 -2.987 8.101 1.00 0.00 N ATOM 11 CA VAL A 2 -8.518 -3.551 6.735 1.00 0.00 C ATOM 12 C VAL A 2 -7.833 -2.574 5.778 1.00 0.00 C ATOM 13 O VAL A 2 -7.810 -1.371 6.041 1.00 0.00 O ATOM 14 CB VAL A 2 -9.955 -3.832 6.218 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.623 -4.999 6.960 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.884 -2.603 6.263 1.00 0.00 C ATOM 0 H VAL A 2 -8.499 -1.967 8.097 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.003 -4.511 6.775 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.816 -4.103 5.171 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.626 -5.156 6.563 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.032 -5.904 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.686 -4.766 8.023 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.869 -2.878 5.886 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.973 -2.252 7.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.467 -1.809 5.643 1.00 0.00 H new ATOM 26 N CYS A 3 -7.283 -3.073 4.670 1.00 0.00 N ATOM 27 CA CYS A 3 -6.731 -2.208 3.625 1.00 0.00 C ATOM 28 C CYS A 3 -7.846 -1.768 2.644 1.00 0.00 C ATOM 29 O CYS A 3 -8.478 -2.644 2.037 1.00 0.00 O ATOM 30 CB CYS A 3 -5.601 -2.942 2.891 1.00 0.00 C ATOM 31 SG CYS A 3 -4.768 -1.955 1.615 1.00 0.00 S ATOM 0 H CYS A 3 -7.208 -4.071 4.473 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.318 -1.308 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.861 -3.267 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.009 -3.841 2.429 1.00 0.00 H new ATOM 36 N PRO A 4 -8.114 -0.453 2.481 1.00 0.00 N ATOM 37 CA PRO A 4 -9.129 0.055 1.556 1.00 0.00 C ATOM 38 C PRO A 4 -8.687 -0.065 0.089 1.00 0.00 C ATOM 39 O PRO A 4 -7.531 -0.356 -0.213 1.00 0.00 O ATOM 40 CB PRO A 4 -9.372 1.509 1.978 1.00 0.00 C ATOM 41 CG PRO A 4 -8.032 1.928 2.576 1.00 0.00 C ATOM 42 CD PRO A 4 -7.545 0.648 3.248 1.00 0.00 C ATOM 0 HA PRO A 4 -10.048 -0.529 1.609 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.647 2.134 1.128 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.180 1.587 2.706 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.337 2.272 1.810 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.146 2.742 3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.456 0.599 3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.868 0.607 4.288 1.00 0.00 H new ATOM 50 N LYS A 5 -9.618 0.193 -0.837 1.00 0.00 N ATOM 51 CA LYS A 5 -9.444 0.056 -2.297 1.00 0.00 C ATOM 52 C LYS A 5 -8.648 1.221 -2.942 1.00 0.00 C ATOM 53 O LYS A 5 -8.953 1.679 -4.050 1.00 0.00 O ATOM 54 CB LYS A 5 -10.830 -0.159 -2.943 1.00 0.00 C ATOM 55 CG LYS A 5 -11.526 -1.440 -2.453 1.00 0.00 C ATOM 56 CD LYS A 5 -12.859 -1.654 -3.181 1.00 0.00 C ATOM 57 CE LYS A 5 -13.534 -2.937 -2.679 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.830 -3.181 -3.364 1.00 0.00 N ATOM 0 H LYS A 5 -10.552 0.516 -0.585 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.821 -0.818 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.465 0.700 -2.724 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.717 -0.204 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.875 -2.298 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.700 -1.375 -1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.515 -0.800 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.689 -1.720 -4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.870 -3.786 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.699 -2.865 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.256 -4.056 -2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.472 -2.383 -3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.670 -3.275 -4.387 1.00 0.00 H new ATOM 72 N ILE A 6 -7.639 1.733 -2.233 1.00 0.00 N ATOM 73 CA ILE A 6 -6.754 2.838 -2.657 1.00 0.00 C ATOM 74 C ILE A 6 -5.672 2.373 -3.651 1.00 0.00 C ATOM 75 O ILE A 6 -5.352 1.182 -3.728 1.00 0.00 O ATOM 76 CB ILE A 6 -6.120 3.534 -1.422 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.237 2.572 -0.587 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.230 4.199 -0.585 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.536 3.226 0.610 1.00 0.00 C ATOM 0 H ILE A 6 -7.400 1.378 -1.307 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.372 3.564 -3.185 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.439 4.310 -1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.858 1.753 -0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.481 2.135 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.788 4.688 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.750 4.939 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.938 3.440 -0.252 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.941 2.479 1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.885 4.026 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.283 3.638 1.289 1.00 0.00 H new ATOM 91 N LEU A 7 -5.079 3.326 -4.378 1.00 0.00 N ATOM 92 CA LEU A 7 -3.893 3.129 -5.221 1.00 0.00 C ATOM 93 C LEU A 7 -2.799 4.109 -4.764 1.00 0.00 C ATOM 94 O LEU A 7 -2.649 5.211 -5.296 1.00 0.00 O ATOM 95 CB LEU A 7 -4.297 3.267 -6.705 1.00 0.00 C ATOM 96 CG LEU A 7 -3.173 2.932 -7.710 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.736 1.459 -7.640 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.650 3.248 -9.135 1.00 0.00 C ATOM 0 H LEU A 7 -5.422 4.287 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.476 2.127 -5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.147 2.613 -6.899 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.633 4.288 -6.883 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.311 3.544 -7.445 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.944 1.279 -8.367 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.367 1.236 -6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.587 0.816 -7.864 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.857 3.012 -9.845 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.532 2.650 -9.364 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.900 4.306 -9.209 1.00 0.00 H new ATOM 110 N LYS A 8 -2.066 3.706 -3.723 1.00 0.00 N ATOM 111 CA LYS A 8 -1.051 4.505 -3.020 1.00 0.00 C ATOM 112 C LYS A 8 0.345 3.909 -3.278 1.00 0.00 C ATOM 113 O LYS A 8 0.552 2.721 -3.038 1.00 0.00 O ATOM 114 CB LYS A 8 -1.453 4.513 -1.526 1.00 0.00 C ATOM 115 CG LYS A 8 -0.886 5.658 -0.669 1.00 0.00 C ATOM 116 CD LYS A 8 0.607 5.537 -0.344 1.00 0.00 C ATOM 117 CE LYS A 8 1.019 6.643 0.638 1.00 0.00 C ATOM 118 NZ LYS A 8 2.449 6.524 1.027 1.00 0.00 N ATOM 0 H LYS A 8 -2.166 2.771 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.003 5.534 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.541 4.548 -1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.139 3.568 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.055 6.601 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.445 5.705 0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.816 4.558 0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.195 5.613 -1.259 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.845 7.618 0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.393 6.591 1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.743 7.382 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.573 5.696 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.033 6.411 0.174 1.00 0.00 H new ATOM 132 N LYS A 9 1.298 4.690 -3.797 1.00 0.00 N ATOM 133 CA LYS A 9 2.649 4.208 -4.155 1.00 0.00 C ATOM 134 C LYS A 9 3.449 3.708 -2.934 1.00 0.00 C ATOM 135 O LYS A 9 3.272 4.204 -1.817 1.00 0.00 O ATOM 136 CB LYS A 9 3.443 5.362 -4.804 1.00 0.00 C ATOM 137 CG LYS A 9 2.919 5.798 -6.176 1.00 0.00 C ATOM 138 CD LYS A 9 3.692 7.014 -6.701 1.00 0.00 C ATOM 139 CE LYS A 9 3.156 7.420 -8.080 1.00 0.00 C ATOM 140 NZ LYS A 9 3.871 8.604 -8.625 1.00 0.00 N ATOM 0 H LYS A 9 1.159 5.683 -3.984 1.00 0.00 H new ATOM 0 HA LYS A 9 2.516 3.371 -4.840 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.426 6.221 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.485 5.058 -4.906 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.010 4.973 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.859 6.041 -6.104 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.594 7.846 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.754 6.779 -6.769 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.260 6.583 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.091 7.641 -8.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.480 8.847 -9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.751 9.410 -7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.883 8.385 -8.721 1.00 0.00 H new ATOM 154 N CYS A 10 4.389 2.785 -3.154 1.00 0.00 N ATOM 155 CA CYS A 10 5.278 2.255 -2.100 1.00 0.00 C ATOM 156 C CYS A 10 6.566 1.582 -2.609 1.00 0.00 C ATOM 157 O CYS A 10 6.668 1.167 -3.767 1.00 0.00 O ATOM 158 CB CYS A 10 4.489 1.270 -1.219 1.00 0.00 C ATOM 159 SG CYS A 10 3.913 -0.216 -2.075 1.00 0.00 S ATOM 0 H CYS A 10 4.561 2.377 -4.073 1.00 0.00 H new ATOM 0 HA CYS A 10 5.613 3.122 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.118 0.969 -0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.627 1.789 -0.800 1.00 0.00 H new ATOM 164 N ARG A 11 7.534 1.449 -1.695 1.00 0.00 N ATOM 165 CA ARG A 11 8.762 0.652 -1.825 1.00 0.00 C ATOM 166 C ARG A 11 8.745 -0.527 -0.828 1.00 0.00 C ATOM 167 O ARG A 11 9.251 -1.607 -1.146 1.00 0.00 O ATOM 168 CB ARG A 11 9.971 1.577 -1.592 1.00 0.00 C ATOM 169 CG ARG A 11 11.313 0.889 -1.886 1.00 0.00 C ATOM 170 CD ARG A 11 12.478 1.875 -1.742 1.00 0.00 C ATOM 171 NE ARG A 11 13.768 1.220 -2.026 1.00 0.00 N ATOM 172 CZ ARG A 11 14.965 1.795 -1.998 1.00 0.00 C ATOM 173 NH1 ARG A 11 15.120 3.069 -1.696 1.00 0.00 N ATOM 174 NH2 ARG A 11 16.038 1.087 -2.279 1.00 0.00 N ATOM 0 H ARG A 11 7.479 1.921 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 11 8.831 0.224 -2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.874 2.460 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.964 1.923 -0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.454 0.052 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.302 0.478 -2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.335 2.713 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.489 2.284 -0.732 1.00 0.00 H new ATOM 0 HE ARG A 11 13.738 0.229 -2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.307 3.643 -1.475 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.053 3.480 -1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.949 0.099 -2.518 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.958 1.526 -2.258 1.00 0.00 H new ATOM 188 N ARG A 12 8.118 -0.344 0.345 1.00 0.00 N ATOM 189 CA ARG A 12 7.906 -1.372 1.378 1.00 0.00 C ATOM 190 C ARG A 12 6.686 -1.041 2.256 1.00 0.00 C ATOM 191 O ARG A 12 6.053 -0.001 2.101 1.00 0.00 O ATOM 192 CB ARG A 12 9.214 -1.552 2.188 1.00 0.00 C ATOM 193 CG ARG A 12 9.398 -2.872 2.963 1.00 0.00 C ATOM 194 CD ARG A 12 9.383 -4.145 2.097 1.00 0.00 C ATOM 195 NE ARG A 12 8.025 -4.711 1.945 1.00 0.00 N ATOM 196 CZ ARG A 12 7.411 -5.077 0.825 1.00 0.00 C ATOM 197 NH1 ARG A 12 7.952 -4.932 -0.366 1.00 0.00 N ATOM 198 NH2 ARG A 12 6.201 -5.582 0.904 1.00 0.00 N ATOM 0 H ARG A 12 7.729 0.561 0.611 1.00 0.00 H new ATOM 0 HA ARG A 12 7.671 -2.327 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.053 -1.447 1.500 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.283 -0.731 2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.344 -2.830 3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.608 -2.950 3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.790 -3.915 1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.037 -4.893 2.545 1.00 0.00 H new ATOM 0 HE ARG A 12 7.494 -4.836 2.807 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.882 -4.523 -0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.441 -5.228 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.750 -5.687 1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.712 -5.869 0.056 1.00 0.00 H new ATOM 212 N ASP A 13 6.323 -1.954 3.154 1.00 0.00 N ATOM 213 CA ASP A 13 5.070 -1.935 3.930 1.00 0.00 C ATOM 214 C ASP A 13 4.934 -0.715 4.858 1.00 0.00 C ATOM 215 O ASP A 13 3.826 -0.280 5.161 1.00 0.00 O ATOM 216 CB ASP A 13 4.982 -3.221 4.766 1.00 0.00 C ATOM 217 CG ASP A 13 5.225 -4.475 3.923 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.451 -4.716 2.971 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.255 -5.154 4.135 1.00 0.00 O ATOM 0 H ASP A 13 6.909 -2.759 3.374 1.00 0.00 H new ATOM 0 HA ASP A 13 4.254 -1.869 3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.715 -3.179 5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.999 -3.283 5.232 1.00 0.00 H new ATOM 224 N SER A 14 6.061 -0.136 5.275 1.00 0.00 N ATOM 225 CA SER A 14 6.136 1.101 6.066 1.00 0.00 C ATOM 226 C SER A 14 5.625 2.353 5.318 1.00 0.00 C ATOM 227 O SER A 14 5.316 3.364 5.956 1.00 0.00 O ATOM 228 CB SER A 14 7.586 1.308 6.536 1.00 0.00 C ATOM 229 OG SER A 14 8.520 1.211 5.463 1.00 0.00 O ATOM 0 H SER A 14 6.980 -0.526 5.066 1.00 0.00 H new ATOM 0 HA SER A 14 5.468 0.978 6.919 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.677 2.287 7.007 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.829 0.565 7.295 1.00 0.00 H new ATOM 0 HG SER A 14 9.428 1.350 5.806 1.00 0.00 H new ATOM 235 N ASP A 15 5.486 2.300 3.985 1.00 0.00 N ATOM 236 CA ASP A 15 4.856 3.355 3.176 1.00 0.00 C ATOM 237 C ASP A 15 3.317 3.243 3.139 1.00 0.00 C ATOM 238 O ASP A 15 2.642 4.179 2.702 1.00 0.00 O ATOM 239 CB ASP A 15 5.380 3.289 1.733 1.00 0.00 C ATOM 240 CG ASP A 15 6.904 3.422 1.598 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.475 4.419 2.104 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.511 2.561 0.915 1.00 0.00 O ATOM 0 H ASP A 15 5.814 1.510 3.429 1.00 0.00 H new ATOM 0 HA ASP A 15 5.116 4.303 3.647 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.071 2.342 1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.907 4.081 1.152 1.00 0.00 H new ATOM 247 N CYS A 16 2.755 2.102 3.555 1.00 0.00 N ATOM 248 CA CYS A 16 1.339 1.754 3.391 1.00 0.00 C ATOM 249 C CYS A 16 0.502 1.966 4.671 1.00 0.00 C ATOM 250 O CYS A 16 0.975 1.655 5.773 1.00 0.00 O ATOM 251 CB CYS A 16 1.246 0.318 2.861 1.00 0.00 C ATOM 252 SG CYS A 16 1.979 0.099 1.219 1.00 0.00 S ATOM 0 H CYS A 16 3.289 1.374 4.029 1.00 0.00 H new ATOM 0 HA CYS A 16 0.898 2.438 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.742 -0.352 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.198 0.021 2.824 1.00 0.00 H new ATOM 257 N PRO A 17 -0.732 2.503 4.543 1.00 0.00 N ATOM 258 CA PRO A 17 -1.530 2.946 5.679 1.00 0.00 C ATOM 259 C PRO A 17 -2.350 1.800 6.287 1.00 0.00 C ATOM 260 O PRO A 17 -2.796 0.895 5.581 1.00 0.00 O ATOM 261 CB PRO A 17 -2.418 4.046 5.097 1.00 0.00 C ATOM 262 CG PRO A 17 -2.725 3.533 3.694 1.00 0.00 C ATOM 263 CD PRO A 17 -1.388 2.911 3.298 1.00 0.00 C ATOM 0 HA PRO A 17 -0.916 3.304 6.505 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.326 4.184 5.684 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.905 5.008 5.072 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.534 2.802 3.692 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.020 4.336 3.019 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.538 2.055 2.641 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.774 3.627 2.753 1.00 0.00 H new ATOM 271 N GLY A 18 -2.571 1.848 7.606 1.00 0.00 N ATOM 272 CA GLY A 18 -3.413 0.881 8.320 1.00 0.00 C ATOM 273 C GLY A 18 -2.894 -0.554 8.189 1.00 0.00 C ATOM 274 O GLY A 18 -1.751 -0.845 8.546 1.00 0.00 O ATOM 0 H GLY A 18 -2.168 2.563 8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.459 1.153 9.375 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.430 0.933 7.932 1.00 0.00 H new ATOM 278 N ALA A 19 -3.744 -1.448 7.672 1.00 0.00 N ATOM 279 CA ALA A 19 -3.426 -2.860 7.426 1.00 0.00 C ATOM 280 C ALA A 19 -2.826 -3.141 6.027 1.00 0.00 C ATOM 281 O ALA A 19 -2.534 -4.297 5.715 1.00 0.00 O ATOM 282 CB ALA A 19 -4.707 -3.670 7.669 1.00 0.00 C ATOM 0 H ALA A 19 -4.698 -1.203 7.406 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.636 -3.161 8.114 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.507 -4.727 7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.038 -3.528 8.698 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.487 -3.331 6.987 1.00 0.00 H new ATOM 288 N CYS A 20 -2.652 -2.125 5.170 1.00 0.00 N ATOM 289 CA CYS A 20 -2.074 -2.295 3.829 1.00 0.00 C ATOM 290 C CYS A 20 -0.604 -2.754 3.862 1.00 0.00 C ATOM 291 O CYS A 20 0.187 -2.314 4.701 1.00 0.00 O ATOM 292 CB CYS A 20 -2.201 -0.998 3.014 1.00 0.00 C ATOM 293 SG CYS A 20 -3.880 -0.427 2.626 1.00 0.00 S ATOM 0 H CYS A 20 -2.908 -1.162 5.387 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.647 -3.087 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.691 -0.204 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.665 -1.134 2.075 1.00 0.00 H new ATOM 298 N ILE A 21 -0.227 -3.590 2.892 1.00 0.00 N ATOM 299 CA ILE A 21 1.145 -4.053 2.612 1.00 0.00 C ATOM 300 C ILE A 21 1.568 -3.627 1.200 1.00 0.00 C ATOM 301 O ILE A 21 0.719 -3.392 0.340 1.00 0.00 O ATOM 302 CB ILE A 21 1.255 -5.588 2.796 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.215 -6.373 1.961 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.158 -5.932 4.294 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.499 -7.878 1.885 1.00 0.00 C ATOM 0 H ILE A 21 -0.905 -3.987 2.241 1.00 0.00 H new ATOM 0 HA ILE A 21 1.826 -3.588 3.325 1.00 0.00 H new ATOM 0 HB ILE A 21 2.228 -5.901 2.417 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.775 -6.220 2.391 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.190 -5.965 0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.235 -7.011 4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.969 -5.442 4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.201 -5.586 4.685 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.270 -8.364 1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.474 -8.042 1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.495 -8.300 2.890 1.00 0.00 H new ATOM 317 N CYS A 22 2.870 -3.526 0.934 1.00 0.00 N ATOM 318 CA CYS A 22 3.380 -3.121 -0.382 1.00 0.00 C ATOM 319 C CYS A 22 3.436 -4.316 -1.346 1.00 0.00 C ATOM 320 O CYS A 22 4.130 -5.303 -1.080 1.00 0.00 O ATOM 321 CB CYS A 22 4.749 -2.442 -0.224 1.00 0.00 C ATOM 322 SG CYS A 22 5.340 -1.625 -1.728 1.00 0.00 S ATOM 0 H CYS A 22 3.600 -3.721 1.619 1.00 0.00 H new ATOM 0 HA CYS A 22 2.694 -2.397 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.688 -1.706 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.481 -3.189 0.084 1.00 0.00 H new ATOM 327 N ARG A 23 2.696 -4.239 -2.457 1.00 0.00 N ATOM 328 CA ARG A 23 2.591 -5.300 -3.471 1.00 0.00 C ATOM 329 C ARG A 23 3.667 -5.154 -4.563 1.00 0.00 C ATOM 330 O ARG A 23 4.320 -4.113 -4.679 1.00 0.00 O ATOM 331 CB ARG A 23 1.167 -5.311 -4.068 1.00 0.00 C ATOM 332 CG ARG A 23 0.026 -5.365 -3.031 1.00 0.00 C ATOM 333 CD ARG A 23 0.146 -6.482 -1.984 1.00 0.00 C ATOM 334 NE ARG A 23 0.180 -7.819 -2.610 1.00 0.00 N ATOM 335 CZ ARG A 23 1.058 -8.797 -2.397 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.072 -8.675 -1.563 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.922 -9.936 -3.040 1.00 0.00 N ATOM 0 H ARG A 23 2.138 -3.416 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 23 2.772 -6.260 -2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.039 -4.419 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.075 -6.170 -4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.018 -4.407 -2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.919 -5.485 -3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.051 -6.333 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.696 -6.425 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.557 -8.017 -3.286 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.208 -7.804 -1.050 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.720 -9.451 -1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.150 -10.063 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.589 -10.692 -2.885 1.00 0.00 H new ATOM 351 N GLY A 24 3.841 -6.193 -5.389 1.00 0.00 N ATOM 352 CA GLY A 24 4.929 -6.303 -6.382 1.00 0.00 C ATOM 353 C GLY A 24 4.871 -5.290 -7.533 1.00 0.00 C ATOM 354 O GLY A 24 5.885 -5.058 -8.192 1.00 0.00 O ATOM 0 H GLY A 24 3.218 -7.001 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.882 -6.188 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.914 -7.308 -6.803 1.00 0.00 H new ATOM 358 N ASN A 25 3.718 -4.650 -7.751 1.00 0.00 N ATOM 359 CA ASN A 25 3.548 -3.535 -8.695 1.00 0.00 C ATOM 360 C ASN A 25 4.093 -2.178 -8.182 1.00 0.00 C ATOM 361 O ASN A 25 4.141 -1.214 -8.950 1.00 0.00 O ATOM 362 CB ASN A 25 2.061 -3.427 -9.087 1.00 0.00 C ATOM 363 CG ASN A 25 1.134 -2.937 -7.972 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.472 -2.929 -6.794 1.00 0.00 O ATOM 365 ND2 ASN A 25 -0.070 -2.517 -8.314 1.00 0.00 N ATOM 0 H ASN A 25 2.855 -4.897 -7.266 1.00 0.00 H new ATOM 0 HA ASN A 25 4.155 -3.764 -9.571 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.973 -2.750 -9.937 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.717 -4.405 -9.422 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.717 -2.187 -7.598 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.353 -2.523 -9.294 1.00 0.00 H new ATOM 372 N GLY A 26 4.489 -2.083 -6.902 1.00 0.00 N ATOM 373 CA GLY A 26 4.981 -0.852 -6.264 1.00 0.00 C ATOM 374 C GLY A 26 3.880 0.013 -5.643 1.00 0.00 C ATOM 375 O GLY A 26 4.070 1.220 -5.501 1.00 0.00 O ATOM 0 H GLY A 26 4.475 -2.881 -6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.699 -1.119 -5.489 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.518 -0.261 -7.006 1.00 0.00 H new ATOM 379 N TYR A 27 2.729 -0.573 -5.296 1.00 0.00 N ATOM 380 CA TYR A 27 1.602 0.106 -4.636 1.00 0.00 C ATOM 381 C TYR A 27 0.995 -0.732 -3.490 1.00 0.00 C ATOM 382 O TYR A 27 1.148 -1.953 -3.423 1.00 0.00 O ATOM 383 CB TYR A 27 0.516 0.467 -5.663 1.00 0.00 C ATOM 384 CG TYR A 27 0.868 1.549 -6.662 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.756 1.290 -7.722 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.274 2.819 -6.552 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.096 2.306 -8.631 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.572 3.828 -7.481 1.00 0.00 C ATOM 389 CZ TYR A 27 1.485 3.576 -8.529 1.00 0.00 C ATOM 390 OH TYR A 27 1.788 4.558 -9.423 1.00 0.00 O ATOM 0 H TYR A 27 2.548 -1.561 -5.470 1.00 0.00 H new ATOM 0 HA TYR A 27 1.998 1.019 -4.192 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.254 -0.436 -6.215 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.377 0.780 -5.121 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.179 0.303 -7.838 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.417 3.019 -5.746 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.823 2.117 -9.407 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.103 4.797 -7.395 1.00 0.00 H new ATOM 0 HH TYR A 27 1.277 5.366 -9.207 1.00 0.00 H new ATOM 400 N CYS A 28 0.316 -0.059 -2.560 1.00 0.00 N ATOM 401 CA CYS A 28 -0.286 -0.643 -1.356 1.00 0.00 C ATOM 402 C CYS A 28 -1.553 -1.461 -1.663 1.00 0.00 C ATOM 403 O CYS A 28 -2.390 -1.047 -2.470 1.00 0.00 O ATOM 404 CB CYS A 28 -0.576 0.497 -0.368 1.00 0.00 C ATOM 405 SG CYS A 28 0.914 1.420 0.089 1.00 0.00 S ATOM 0 H CYS A 28 0.163 0.947 -2.625 1.00 0.00 H new ATOM 0 HA CYS A 28 0.415 -1.352 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.301 1.181 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.034 0.085 0.531 1.00 0.00 H new ATOM 410 N GLY A 29 -1.702 -2.610 -0.996 1.00 0.00 N ATOM 411 CA GLY A 29 -2.849 -3.522 -1.122 1.00 0.00 C ATOM 412 C GLY A 29 -2.979 -4.497 0.049 1.00 0.00 C ATOM 413 O GLY A 29 -2.333 -4.345 1.083 1.00 0.00 O ATOM 0 H GLY A 29 -1.005 -2.944 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.764 -2.935 -1.200 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.754 -4.088 -2.048 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.822 -5.508 -0.093 1.00 0.00 N TER 420 NH2 A 30