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= 0.0714 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0.969 (180deg=0.897) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -144:sc= 0.379 USER MOD Single : A 25 ASN : amide:sc= 0.262 K(o=0.26,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.247 -3.434 12.178 1.00 0.00 N ATOM 2 CA GLY A 1 -7.774 -2.652 11.011 1.00 0.00 C ATOM 3 C GLY A 1 -8.274 -3.219 9.684 1.00 0.00 C ATOM 4 O GLY A 1 -8.931 -4.261 9.654 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.892 -2.851 12.749 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.749 -4.282 11.847 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.432 -3.719 12.758 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.109 -1.619 11.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.684 -2.635 11.007 1.00 0.00 H new ATOM 10 N VAL A 2 -7.961 -2.544 8.571 1.00 0.00 N ATOM 11 CA VAL A 2 -8.364 -2.910 7.197 1.00 0.00 C ATOM 12 C VAL A 2 -7.487 -2.154 6.195 1.00 0.00 C ATOM 13 O VAL A 2 -6.999 -1.064 6.496 1.00 0.00 O ATOM 14 CB VAL A 2 -9.879 -2.666 6.950 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.275 -1.180 7.026 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.362 -3.260 5.617 1.00 0.00 C ATOM 0 H VAL A 2 -7.398 -1.694 8.598 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.210 -3.980 7.058 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.379 -3.188 7.766 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.345 -1.079 6.844 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.036 -0.790 8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.724 -0.618 6.272 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.427 -3.061 5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.811 -2.804 4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.191 -4.337 5.615 1.00 0.00 H new ATOM 26 N CYS A 3 -7.252 -2.734 5.018 1.00 0.00 N ATOM 27 CA CYS A 3 -6.542 -2.067 3.923 1.00 0.00 C ATOM 28 C CYS A 3 -7.547 -1.322 3.010 1.00 0.00 C ATOM 29 O CYS A 3 -8.395 -1.992 2.404 1.00 0.00 O ATOM 30 CB CYS A 3 -5.728 -3.120 3.148 1.00 0.00 C ATOM 31 SG CYS A 3 -4.909 -2.548 1.631 1.00 0.00 S ATOM 0 H CYS A 3 -7.549 -3.684 4.795 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.854 -1.319 4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.967 -3.524 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.393 -3.943 2.888 1.00 0.00 H new ATOM 36 N PRO A 4 -7.495 0.027 2.903 1.00 0.00 N ATOM 37 CA PRO A 4 -8.399 0.793 2.043 1.00 0.00 C ATOM 38 C PRO A 4 -8.130 0.527 0.556 1.00 0.00 C ATOM 39 O PRO A 4 -7.023 0.171 0.156 1.00 0.00 O ATOM 40 CB PRO A 4 -8.199 2.266 2.420 1.00 0.00 C ATOM 41 CG PRO A 4 -6.769 2.299 2.952 1.00 0.00 C ATOM 42 CD PRO A 4 -6.643 0.947 3.653 1.00 0.00 C ATOM 0 HA PRO A 4 -9.437 0.496 2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.323 2.922 1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.917 2.590 3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.040 2.409 2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.612 3.129 3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.608 0.605 3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.962 1.015 4.693 1.00 0.00 H new ATOM 50 N LYS A 5 -9.161 0.719 -0.272 1.00 0.00 N ATOM 51 CA LYS A 5 -9.183 0.315 -1.692 1.00 0.00 C ATOM 52 C LYS A 5 -8.518 1.320 -2.661 1.00 0.00 C ATOM 53 O LYS A 5 -8.716 1.256 -3.879 1.00 0.00 O ATOM 54 CB LYS A 5 -10.643 -0.003 -2.091 1.00 0.00 C ATOM 55 CG LYS A 5 -11.395 -0.974 -1.160 1.00 0.00 C ATOM 56 CD LYS A 5 -10.680 -2.318 -0.957 1.00 0.00 C ATOM 57 CE LYS A 5 -11.542 -3.234 -0.076 1.00 0.00 C ATOM 58 NZ LYS A 5 -10.883 -4.543 0.168 1.00 0.00 N ATOM 0 H LYS A 5 -10.026 1.169 0.027 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.563 -0.577 -1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.200 0.933 -2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.642 -0.421 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.535 -0.497 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.388 -1.160 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.496 -2.792 -1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.708 -2.157 -0.490 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.738 -2.742 0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.507 -3.397 -0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.495 -5.134 0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.718 -5.023 -0.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.973 -4.390 0.648 1.00 0.00 H new ATOM 72 N ILE A 6 -7.740 2.264 -2.128 1.00 0.00 N ATOM 73 CA ILE A 6 -7.024 3.313 -2.883 1.00 0.00 C ATOM 74 C ILE A 6 -5.730 2.785 -3.533 1.00 0.00 C ATOM 75 O ILE A 6 -5.095 1.859 -3.019 1.00 0.00 O ATOM 76 CB ILE A 6 -6.745 4.547 -1.986 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.920 4.200 -0.722 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.079 5.225 -1.620 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.425 5.431 0.048 1.00 0.00 C ATOM 0 H ILE A 6 -7.581 2.328 -1.123 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.677 3.626 -3.698 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.129 5.242 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.530 3.588 -0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.061 3.595 -1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.885 6.093 -0.989 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.587 5.544 -2.530 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.710 4.519 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.855 5.110 0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.788 6.033 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.279 6.026 0.372 1.00 0.00 H new ATOM 91 N LEU A 7 -5.323 3.395 -4.653 1.00 0.00 N ATOM 92 CA LEU A 7 -4.059 3.106 -5.340 1.00 0.00 C ATOM 93 C LEU A 7 -2.953 4.015 -4.772 1.00 0.00 C ATOM 94 O LEU A 7 -2.732 5.132 -5.244 1.00 0.00 O ATOM 95 CB LEU A 7 -4.279 3.244 -6.864 1.00 0.00 C ATOM 96 CG LEU A 7 -3.072 2.825 -7.732 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.723 1.335 -7.579 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.375 3.122 -9.207 1.00 0.00 C ATOM 0 H LEU A 7 -5.874 4.118 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.726 2.083 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.141 2.640 -7.149 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.528 4.281 -7.089 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.212 3.401 -7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.868 1.095 -8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.476 1.124 -6.538 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.577 0.728 -7.879 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.524 2.827 -9.820 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.257 2.562 -9.517 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.560 4.189 -9.333 1.00 0.00 H new ATOM 110 N LYS A 8 -2.284 3.532 -3.722 1.00 0.00 N ATOM 111 CA LYS A 8 -1.278 4.263 -2.934 1.00 0.00 C ATOM 112 C LYS A 8 0.120 3.674 -3.206 1.00 0.00 C ATOM 113 O LYS A 8 0.319 2.471 -3.034 1.00 0.00 O ATOM 114 CB LYS A 8 -1.706 4.161 -1.450 1.00 0.00 C ATOM 115 CG LYS A 8 -1.243 5.305 -0.534 1.00 0.00 C ATOM 116 CD LYS A 8 0.261 5.320 -0.243 1.00 0.00 C ATOM 117 CE LYS A 8 0.580 6.420 0.778 1.00 0.00 C ATOM 118 NZ LYS A 8 2.022 6.428 1.142 1.00 0.00 N ATOM 0 H LYS A 8 -2.432 2.582 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.219 5.316 -3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.794 4.107 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.325 3.223 -1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.521 6.254 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.782 5.237 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.576 4.350 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.818 5.493 -1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.303 7.391 0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.021 6.270 1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.232 7.272 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.246 5.575 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.598 6.442 0.276 1.00 0.00 H new ATOM 132 N LYS A 9 1.085 4.476 -3.669 1.00 0.00 N ATOM 133 CA LYS A 9 2.437 3.989 -4.009 1.00 0.00 C ATOM 134 C LYS A 9 3.268 3.659 -2.752 1.00 0.00 C ATOM 135 O LYS A 9 2.995 4.155 -1.656 1.00 0.00 O ATOM 136 CB LYS A 9 3.150 5.032 -4.890 1.00 0.00 C ATOM 137 CG LYS A 9 4.250 4.443 -5.788 1.00 0.00 C ATOM 138 CD LYS A 9 4.850 5.520 -6.701 1.00 0.00 C ATOM 139 CE LYS A 9 5.923 4.900 -7.606 1.00 0.00 C ATOM 140 NZ LYS A 9 6.541 5.915 -8.501 1.00 0.00 N ATOM 0 H LYS A 9 0.957 5.477 -3.820 1.00 0.00 H new ATOM 0 HA LYS A 9 2.336 3.057 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.410 5.529 -5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.589 5.796 -4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.035 4.007 -5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.837 3.637 -6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.066 5.972 -7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.286 6.317 -6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.696 4.438 -6.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.478 4.107 -8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.261 5.460 -9.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.808 6.338 -9.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.987 6.659 -7.927 1.00 0.00 H new ATOM 154 N CYS A 10 4.311 2.850 -2.921 1.00 0.00 N ATOM 155 CA CYS A 10 5.159 2.348 -1.824 1.00 0.00 C ATOM 156 C CYS A 10 6.533 1.805 -2.259 1.00 0.00 C ATOM 157 O CYS A 10 6.711 1.315 -3.377 1.00 0.00 O ATOM 158 CB CYS A 10 4.384 1.270 -1.042 1.00 0.00 C ATOM 159 SG CYS A 10 3.849 -0.166 -2.014 1.00 0.00 S ATOM 0 H CYS A 10 4.602 2.514 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 10 5.384 3.210 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.011 0.919 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.504 1.732 -0.595 1.00 0.00 H new ATOM 164 N ARG A 11 7.492 1.868 -1.327 1.00 0.00 N ATOM 165 CA ARG A 11 8.815 1.219 -1.399 1.00 0.00 C ATOM 166 C ARG A 11 8.793 -0.126 -0.649 1.00 0.00 C ATOM 167 O ARG A 11 9.479 -1.074 -1.039 1.00 0.00 O ATOM 168 CB ARG A 11 9.869 2.127 -0.738 1.00 0.00 C ATOM 169 CG ARG A 11 9.957 3.539 -1.346 1.00 0.00 C ATOM 170 CD ARG A 11 10.746 4.490 -0.438 1.00 0.00 C ATOM 171 NE ARG A 11 10.012 4.776 0.811 1.00 0.00 N ATOM 172 CZ ARG A 11 10.445 5.513 1.826 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.640 6.069 1.830 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.662 5.703 2.863 1.00 0.00 N ATOM 0 H ARG A 11 7.365 2.395 -0.463 1.00 0.00 H new ATOM 0 HA ARG A 11 9.061 1.049 -2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.642 2.215 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.845 1.648 -0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.435 3.487 -2.324 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.953 3.933 -1.503 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.714 4.049 -0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.942 5.422 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 11 9.082 4.367 0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.266 5.939 1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.939 6.629 2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.731 5.286 2.883 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.984 6.268 3.649 1.00 0.00 H new ATOM 188 N ARG A 12 7.991 -0.187 0.425 1.00 0.00 N ATOM 189 CA ARG A 12 7.800 -1.306 1.361 1.00 0.00 C ATOM 190 C ARG A 12 6.548 -1.077 2.223 1.00 0.00 C ATOM 191 O ARG A 12 5.903 -0.035 2.117 1.00 0.00 O ATOM 192 CB ARG A 12 9.070 -1.512 2.220 1.00 0.00 C ATOM 193 CG ARG A 12 9.376 -0.314 3.138 1.00 0.00 C ATOM 194 CD ARG A 12 10.539 -0.611 4.090 1.00 0.00 C ATOM 195 NE ARG A 12 10.643 0.439 5.118 1.00 0.00 N ATOM 196 CZ ARG A 12 11.406 1.526 5.098 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.221 1.798 4.098 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.351 2.370 6.106 1.00 0.00 N ATOM 0 H ARG A 12 7.411 0.612 0.683 1.00 0.00 H new ATOM 0 HA ARG A 12 7.639 -2.223 0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.949 -2.408 2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.922 -1.686 1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.617 0.558 2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.487 -0.063 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.390 -1.580 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.471 -0.672 3.528 1.00 0.00 H new ATOM 0 HE ARG A 12 10.059 0.316 5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.282 1.163 3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.791 2.644 4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.727 2.186 6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.932 3.208 6.102 1.00 0.00 H new ATOM 212 N ASP A 13 6.210 -2.037 3.087 1.00 0.00 N ATOM 213 CA ASP A 13 4.964 -2.045 3.876 1.00 0.00 C ATOM 214 C ASP A 13 4.811 -0.817 4.796 1.00 0.00 C ATOM 215 O ASP A 13 3.694 -0.392 5.082 1.00 0.00 O ATOM 216 CB ASP A 13 4.894 -3.324 4.728 1.00 0.00 C ATOM 217 CG ASP A 13 5.091 -4.618 3.929 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.482 -4.748 2.842 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.862 -5.494 4.389 1.00 0.00 O ATOM 0 H ASP A 13 6.802 -2.848 3.265 1.00 0.00 H new ATOM 0 HA ASP A 13 4.146 -2.010 3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.654 -3.271 5.507 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.927 -3.362 5.229 1.00 0.00 H new ATOM 224 N SER A 14 5.928 -0.219 5.224 1.00 0.00 N ATOM 225 CA SER A 14 5.973 1.002 6.047 1.00 0.00 C ATOM 226 C SER A 14 5.311 2.231 5.387 1.00 0.00 C ATOM 227 O SER A 14 4.907 3.160 6.089 1.00 0.00 O ATOM 228 CB SER A 14 7.439 1.358 6.358 1.00 0.00 C ATOM 229 OG SER A 14 8.202 0.245 6.813 1.00 0.00 O ATOM 0 H SER A 14 6.856 -0.580 5.002 1.00 0.00 H new ATOM 0 HA SER A 14 5.406 0.774 6.950 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.905 1.767 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.463 2.141 7.116 1.00 0.00 H new ATOM 0 HG SER A 14 8.844 0.544 7.491 1.00 0.00 H new ATOM 235 N ASP A 15 5.185 2.249 4.051 1.00 0.00 N ATOM 236 CA ASP A 15 4.523 3.324 3.298 1.00 0.00 C ATOM 237 C ASP A 15 3.007 3.097 3.126 1.00 0.00 C ATOM 238 O ASP A 15 2.301 3.996 2.664 1.00 0.00 O ATOM 239 CB ASP A 15 5.177 3.455 1.911 1.00 0.00 C ATOM 240 CG ASP A 15 6.645 3.898 1.941 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.006 4.806 2.726 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.432 3.374 1.119 1.00 0.00 O ATOM 0 H ASP A 15 5.546 1.505 3.455 1.00 0.00 H new ATOM 0 HA ASP A 15 4.647 4.240 3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.111 2.495 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.606 4.171 1.320 1.00 0.00 H new ATOM 247 N CYS A 16 2.498 1.908 3.464 1.00 0.00 N ATOM 248 CA CYS A 16 1.116 1.492 3.192 1.00 0.00 C ATOM 249 C CYS A 16 0.138 1.757 4.358 1.00 0.00 C ATOM 250 O CYS A 16 0.503 1.566 5.524 1.00 0.00 O ATOM 251 CB CYS A 16 1.119 0.032 2.728 1.00 0.00 C ATOM 252 SG CYS A 16 1.868 -0.205 1.098 1.00 0.00 S ATOM 0 H CYS A 16 3.045 1.193 3.944 1.00 0.00 H new ATOM 0 HA CYS A 16 0.726 2.119 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.658 -0.572 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.093 -0.336 2.705 1.00 0.00 H new ATOM 257 N PRO A 17 -1.101 2.205 4.051 1.00 0.00 N ATOM 258 CA PRO A 17 -2.050 2.698 5.045 1.00 0.00 C ATOM 259 C PRO A 17 -2.848 1.565 5.700 1.00 0.00 C ATOM 260 O PRO A 17 -3.158 0.557 5.065 1.00 0.00 O ATOM 261 CB PRO A 17 -2.951 3.651 4.257 1.00 0.00 C ATOM 262 CG PRO A 17 -3.052 2.977 2.892 1.00 0.00 C ATOM 263 CD PRO A 17 -1.633 2.451 2.708 1.00 0.00 C ATOM 0 HA PRO A 17 -1.551 3.191 5.879 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.929 3.762 4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.517 4.648 4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.791 2.176 2.884 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.334 3.679 2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.633 1.535 2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.018 3.175 2.174 1.00 0.00 H new ATOM 271 N GLY A 18 -3.207 1.734 6.977 1.00 0.00 N ATOM 272 CA GLY A 18 -4.024 0.765 7.718 1.00 0.00 C ATOM 273 C GLY A 18 -3.342 -0.604 7.813 1.00 0.00 C ATOM 274 O GLY A 18 -2.226 -0.714 8.324 1.00 0.00 O ATOM 0 H GLY A 18 -2.939 2.549 7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.217 1.145 8.721 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.991 0.655 7.227 1.00 0.00 H new ATOM 278 N ALA A 19 -4.021 -1.642 7.314 1.00 0.00 N ATOM 279 CA ALA A 19 -3.513 -3.020 7.244 1.00 0.00 C ATOM 280 C ALA A 19 -2.876 -3.389 5.881 1.00 0.00 C ATOM 281 O ALA A 19 -2.543 -4.556 5.660 1.00 0.00 O ATOM 282 CB ALA A 19 -4.663 -3.968 7.615 1.00 0.00 C ATOM 0 H ALA A 19 -4.964 -1.547 6.937 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.692 -3.118 7.954 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.313 -4.999 7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.007 -3.744 8.625 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.486 -3.834 6.913 1.00 0.00 H new ATOM 288 N CYS A 20 -2.725 -2.436 4.950 1.00 0.00 N ATOM 289 CA CYS A 20 -2.135 -2.688 3.626 1.00 0.00 C ATOM 290 C CYS A 20 -0.657 -3.126 3.695 1.00 0.00 C ATOM 291 O CYS A 20 0.107 -2.676 4.552 1.00 0.00 O ATOM 292 CB CYS A 20 -2.238 -1.435 2.745 1.00 0.00 C ATOM 293 SG CYS A 20 -3.877 -0.890 2.193 1.00 0.00 S ATOM 0 H CYS A 20 -3.009 -1.467 5.094 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.707 -3.509 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.782 -0.609 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.630 -1.605 1.857 1.00 0.00 H new ATOM 298 N ILE A 21 -0.239 -3.940 2.723 1.00 0.00 N ATOM 299 CA ILE A 21 1.156 -4.330 2.441 1.00 0.00 C ATOM 300 C ILE A 21 1.569 -3.841 1.045 1.00 0.00 C ATOM 301 O ILE A 21 0.716 -3.618 0.186 1.00 0.00 O ATOM 302 CB ILE A 21 1.337 -5.862 2.571 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.361 -6.665 1.677 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.219 -6.270 4.051 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.727 -8.148 1.543 1.00 0.00 C ATOM 0 H ILE A 21 -0.896 -4.371 2.073 1.00 0.00 H new ATOM 0 HA ILE A 21 1.806 -3.857 3.177 1.00 0.00 H new ATOM 0 HB ILE A 21 2.334 -6.111 2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.645 -6.584 2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.337 -6.215 0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.346 -7.349 4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.990 -5.763 4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.236 -5.987 4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.001 -8.646 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.720 -8.239 1.103 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.723 -8.614 2.528 1.00 0.00 H new ATOM 317 N CYS A 22 2.867 -3.678 0.794 1.00 0.00 N ATOM 318 CA CYS A 22 3.387 -3.237 -0.505 1.00 0.00 C ATOM 319 C CYS A 22 3.534 -4.425 -1.469 1.00 0.00 C ATOM 320 O CYS A 22 4.268 -5.378 -1.185 1.00 0.00 O ATOM 321 CB CYS A 22 4.720 -2.506 -0.298 1.00 0.00 C ATOM 322 SG CYS A 22 5.295 -1.577 -1.747 1.00 0.00 S ATOM 0 H CYS A 22 3.594 -3.849 1.489 1.00 0.00 H new ATOM 0 HA CYS A 22 2.680 -2.544 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.618 -1.819 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.482 -3.235 -0.023 1.00 0.00 H new ATOM 327 N ARG A 23 2.831 -4.376 -2.606 1.00 0.00 N ATOM 328 CA ARG A 23 2.840 -5.422 -3.641 1.00 0.00 C ATOM 329 C ARG A 23 3.968 -5.194 -4.665 1.00 0.00 C ATOM 330 O ARG A 23 4.573 -4.119 -4.717 1.00 0.00 O ATOM 331 CB ARG A 23 1.455 -5.502 -4.319 1.00 0.00 C ATOM 332 CG ARG A 23 0.258 -5.635 -3.354 1.00 0.00 C ATOM 333 CD ARG A 23 0.368 -6.769 -2.319 1.00 0.00 C ATOM 334 NE ARG A 23 0.570 -8.093 -2.939 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.350 -8.868 -3.507 1.00 0.00 C ATOM 336 NH1 ARG A 23 -1.612 -8.504 -3.609 1.00 0.00 N ATOM 337 NH2 ARG A 23 -0.005 -10.043 -3.987 1.00 0.00 N ATOM 0 H ARG A 23 2.225 -3.590 -2.840 1.00 0.00 H new ATOM 0 HA ARG A 23 3.043 -6.381 -3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.314 -4.608 -4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.450 -6.354 -4.999 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.135 -4.691 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.646 -5.790 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.197 -6.559 -1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.538 -6.791 -1.714 1.00 0.00 H new ATOM 0 HE ARG A 23 1.524 -8.455 -2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.913 -7.600 -3.245 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.288 -9.126 -4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.964 -10.356 -3.923 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.706 -10.641 -4.424 1.00 0.00 H new ATOM 351 N GLY A 24 4.240 -6.197 -5.510 1.00 0.00 N ATOM 352 CA GLY A 24 5.387 -6.222 -6.440 1.00 0.00 C ATOM 353 C GLY A 24 5.342 -5.179 -7.565 1.00 0.00 C ATOM 354 O GLY A 24 6.378 -4.880 -8.159 1.00 0.00 O ATOM 0 H GLY A 24 3.659 -7.033 -5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.302 -6.074 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.448 -7.214 -6.888 1.00 0.00 H new ATOM 358 N ASN A 25 4.173 -4.588 -7.829 1.00 0.00 N ATOM 359 CA ASN A 25 3.996 -3.459 -8.755 1.00 0.00 C ATOM 360 C ASN A 25 4.419 -2.086 -8.174 1.00 0.00 C ATOM 361 O ASN A 25 4.423 -1.092 -8.905 1.00 0.00 O ATOM 362 CB ASN A 25 2.534 -3.435 -9.245 1.00 0.00 C ATOM 363 CG ASN A 25 1.504 -3.052 -8.179 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.775 -3.024 -6.985 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.284 -2.750 -8.584 1.00 0.00 N ATOM 0 H ASN A 25 3.300 -4.887 -7.395 1.00 0.00 H new ATOM 0 HA ASN A 25 4.673 -3.623 -9.593 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.455 -2.732 -10.075 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.281 -4.420 -9.637 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.431 -2.494 -7.903 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.056 -2.773 -9.578 1.00 0.00 H new ATOM 372 N GLY A 26 4.759 -2.010 -6.877 1.00 0.00 N ATOM 373 CA GLY A 26 5.142 -0.772 -6.179 1.00 0.00 C ATOM 374 C GLY A 26 3.965 -0.005 -5.568 1.00 0.00 C ATOM 375 O GLY A 26 4.111 1.176 -5.258 1.00 0.00 O ATOM 0 H GLY A 26 4.776 -2.829 -6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.850 -1.019 -5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.662 -0.119 -6.880 1.00 0.00 H new ATOM 379 N TYR A 27 2.802 -0.646 -5.405 1.00 0.00 N ATOM 380 CA TYR A 27 1.600 -0.069 -4.789 1.00 0.00 C ATOM 381 C TYR A 27 0.999 -0.972 -3.694 1.00 0.00 C ATOM 382 O TYR A 27 1.224 -2.183 -3.649 1.00 0.00 O ATOM 383 CB TYR A 27 0.556 0.267 -5.868 1.00 0.00 C ATOM 384 CG TYR A 27 0.892 1.485 -6.704 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.853 1.414 -7.730 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.250 2.706 -6.436 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.196 2.566 -8.462 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.582 3.862 -7.164 1.00 0.00 C ATOM 389 CZ TYR A 27 1.557 3.796 -8.183 1.00 0.00 C ATOM 390 OH TYR A 27 1.880 4.915 -8.889 1.00 0.00 O ATOM 0 H TYR A 27 2.666 -1.611 -5.707 1.00 0.00 H new ATOM 0 HA TYR A 27 1.903 0.852 -4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.444 -0.593 -6.529 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.409 0.427 -5.386 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.329 0.471 -7.956 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.504 2.757 -5.665 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.947 2.511 -9.236 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.092 4.799 -6.944 1.00 0.00 H new ATOM 0 HH TYR A 27 1.345 5.670 -8.568 1.00 0.00 H new ATOM 400 N CYS A 28 0.247 -0.362 -2.778 1.00 0.00 N ATOM 401 CA CYS A 28 -0.331 -1.006 -1.596 1.00 0.00 C ATOM 402 C CYS A 28 -1.563 -1.870 -1.923 1.00 0.00 C ATOM 403 O CYS A 28 -2.380 -1.511 -2.777 1.00 0.00 O ATOM 404 CB CYS A 28 -0.668 0.091 -0.580 1.00 0.00 C ATOM 405 SG CYS A 28 0.782 1.057 -0.082 1.00 0.00 S ATOM 0 H CYS A 28 0.015 0.629 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 28 0.399 -1.700 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.415 0.760 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.117 -0.364 0.303 1.00 0.00 H new ATOM 410 N GLY A 29 -1.710 -2.994 -1.214 1.00 0.00 N ATOM 411 CA GLY A 29 -2.843 -3.923 -1.326 1.00 0.00 C ATOM 412 C GLY A 29 -2.967 -4.877 -0.138 1.00 0.00 C ATOM 413 O GLY A 29 -2.299 -4.719 0.882 1.00 0.00 O ATOM 0 H GLY A 29 -1.022 -3.293 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.765 -3.350 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.736 -4.506 -2.241 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.830 -5.875 -0.246 1.00 0.00 N TER 420 NH2 A 30