USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 140:sc= 1.03 USER MOD Set 1.2: A 27 THR OG1 : rot 22:sc= 1.14 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.334 (180deg=-0.334) USER MOD Single : A 8 THR OG1 : rot 40:sc= 0.0603 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 110:sc= -0.198 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.000403 K(o=-0.0004,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.076 8.034 1.459 1.00 0.00 N ATOM 2 CA GLY A 1 2.021 8.835 0.873 1.00 0.00 C ATOM 3 C GLY A 1 1.967 8.720 -0.639 1.00 0.00 C ATOM 4 O GLY A 1 0.903 8.869 -1.239 1.00 0.00 O ATOM 0 H2 GLY A 1 3.067 8.150 2.492 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.062 8.527 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.168 9.879 1.148 1.00 0.00 H new ATOM 8 N VAL A 2 3.110 8.460 -1.261 1.00 0.00 N ATOM 9 CA VAL A 2 3.174 8.335 -2.712 1.00 0.00 C ATOM 10 C VAL A 2 2.749 6.931 -3.150 1.00 0.00 C ATOM 11 O VAL A 2 3.336 5.932 -2.736 1.00 0.00 O ATOM 12 CB VAL A 2 4.587 8.640 -3.242 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.549 8.943 -4.730 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.220 9.792 -2.472 1.00 0.00 C ATOM 0 H VAL A 2 4.003 8.332 -0.785 1.00 0.00 H new ATOM 0 HA VAL A 2 2.485 9.067 -3.134 1.00 0.00 H new ATOM 0 HB VAL A 2 5.204 7.754 -3.090 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.558 9.156 -5.084 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.150 8.082 -5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.912 9.809 -4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.217 9.988 -2.865 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.605 10.685 -2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.291 9.529 -1.417 1.00 0.00 H new ATOM 24 N PRO A 3 1.705 6.828 -3.981 1.00 0.00 N ATOM 25 CA PRO A 3 1.190 5.539 -4.448 1.00 0.00 C ATOM 26 C PRO A 3 1.987 4.922 -5.596 1.00 0.00 C ATOM 27 O PRO A 3 1.417 4.498 -6.599 1.00 0.00 O ATOM 28 CB PRO A 3 -0.228 5.884 -4.898 1.00 0.00 C ATOM 29 CG PRO A 3 -0.145 7.301 -5.351 1.00 0.00 C ATOM 30 CD PRO A 3 0.919 7.960 -4.511 1.00 0.00 C ATOM 0 HA PRO A 3 1.249 4.783 -3.665 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.558 5.229 -5.704 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.942 5.770 -4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.108 7.355 -6.410 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.104 7.804 -5.227 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.538 8.632 -5.105 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.483 8.554 -3.708 1.00 0.00 H new ATOM 38 N ILE A 4 3.299 4.835 -5.434 1.00 0.00 N ATOM 39 CA ILE A 4 4.146 4.228 -6.465 1.00 0.00 C ATOM 40 C ILE A 4 4.365 2.748 -6.167 1.00 0.00 C ATOM 41 O ILE A 4 5.298 2.125 -6.672 1.00 0.00 O ATOM 42 CB ILE A 4 5.526 4.922 -6.625 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.438 4.701 -5.401 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.346 6.406 -6.906 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.048 5.478 -4.162 1.00 0.00 C ATOM 0 H ILE A 4 3.801 5.171 -4.612 1.00 0.00 H new ATOM 0 HA ILE A 4 3.609 4.357 -7.405 1.00 0.00 H new ATOM 0 HB ILE A 4 6.024 4.460 -7.478 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.443 3.638 -5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.458 4.970 -5.674 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.323 6.877 -7.015 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.776 6.536 -7.826 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.810 6.871 -6.078 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.749 5.255 -3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.072 6.546 -4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.042 5.193 -3.856 1.00 0.00 H new ATOM 57 N CYS A 5 3.498 2.197 -5.335 1.00 0.00 N ATOM 58 CA CYS A 5 3.588 0.798 -4.951 1.00 0.00 C ATOM 59 C CYS A 5 2.800 -0.086 -5.906 1.00 0.00 C ATOM 60 O CYS A 5 3.193 -1.218 -6.177 1.00 0.00 O ATOM 61 CB CYS A 5 3.068 0.621 -3.527 1.00 0.00 C ATOM 62 SG CYS A 5 3.872 1.719 -2.317 1.00 0.00 S ATOM 0 H CYS A 5 2.719 2.700 -4.910 1.00 0.00 H new ATOM 0 HA CYS A 5 4.634 0.496 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.994 0.806 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.217 -0.414 -3.221 1.00 0.00 H new ATOM 67 N GLY A 6 1.682 0.436 -6.403 1.00 0.00 N ATOM 68 CA GLY A 6 0.848 -0.327 -7.313 1.00 0.00 C ATOM 69 C GLY A 6 0.225 -1.528 -6.630 1.00 0.00 C ATOM 70 O GLY A 6 0.107 -2.597 -7.221 1.00 0.00 O ATOM 0 H GLY A 6 1.340 1.373 -6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.061 0.315 -7.710 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.446 -0.660 -8.161 1.00 0.00 H new ATOM 74 N GLU A 7 -0.168 -1.338 -5.377 1.00 0.00 N ATOM 75 CA GLU A 7 -0.777 -2.394 -4.590 1.00 0.00 C ATOM 76 C GLU A 7 -2.057 -1.912 -3.933 1.00 0.00 C ATOM 77 O GLU A 7 -2.218 -0.718 -3.655 1.00 0.00 O ATOM 78 CB GLU A 7 0.191 -2.893 -3.521 1.00 0.00 C ATOM 79 CG GLU A 7 0.835 -4.228 -3.852 1.00 0.00 C ATOM 80 CD GLU A 7 -0.151 -5.381 -3.799 1.00 0.00 C ATOM 81 OE1 GLU A 7 -1.359 -5.128 -3.590 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.289 -6.538 -3.954 1.00 0.00 O ATOM 0 H GLU A 7 -0.073 -0.451 -4.883 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.017 -3.215 -5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.974 -2.148 -3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.342 -2.982 -2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.276 -4.178 -4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.649 -4.418 -3.152 1.00 0.00 H new ATOM 89 N THR A 8 -2.956 -2.844 -3.682 1.00 0.00 N ATOM 90 CA THR A 8 -4.220 -2.541 -3.054 1.00 0.00 C ATOM 91 C THR A 8 -4.256 -3.055 -1.623 1.00 0.00 C ATOM 92 O THR A 8 -3.958 -4.218 -1.360 1.00 0.00 O ATOM 93 CB THR A 8 -5.383 -3.158 -3.842 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.116 -4.538 -4.123 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.626 -2.403 -5.141 1.00 0.00 C ATOM 0 H THR A 8 -2.828 -3.830 -3.909 1.00 0.00 H new ATOM 0 HA THR A 8 -4.327 -1.456 -3.045 1.00 0.00 H new ATOM 0 HB THR A 8 -6.281 -3.084 -3.229 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.696 -4.956 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.456 -2.862 -5.679 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.869 -1.364 -4.918 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.728 -2.442 -5.758 1.00 0.00 H new ATOM 103 N CYS A 9 -4.643 -2.195 -0.697 1.00 0.00 N ATOM 104 CA CYS A 9 -4.730 -2.582 0.698 1.00 0.00 C ATOM 105 C CYS A 9 -6.178 -2.885 1.062 1.00 0.00 C ATOM 106 O CYS A 9 -6.622 -2.629 2.177 1.00 0.00 O ATOM 107 CB CYS A 9 -4.166 -1.480 1.605 1.00 0.00 C ATOM 108 SG CYS A 9 -3.893 -2.007 3.330 1.00 0.00 S ATOM 0 H CYS A 9 -4.901 -1.227 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.132 -3.481 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.221 -1.129 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.851 -0.632 1.599 1.00 0.00 H new ATOM 113 N THR A 10 -6.913 -3.435 0.103 1.00 0.00 N ATOM 114 CA THR A 10 -8.315 -3.770 0.310 1.00 0.00 C ATOM 115 C THR A 10 -8.483 -4.811 1.415 1.00 0.00 C ATOM 116 O THR A 10 -9.498 -4.828 2.107 1.00 0.00 O ATOM 117 CB THR A 10 -8.979 -4.270 -0.994 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.352 -4.604 -0.758 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.247 -5.477 -1.567 1.00 0.00 C ATOM 0 H THR A 10 -6.560 -3.659 -0.827 1.00 0.00 H new ATOM 0 HA THR A 10 -8.816 -2.853 0.620 1.00 0.00 H new ATOM 0 HB THR A 10 -8.923 -3.461 -1.722 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.760 -4.917 -1.592 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.741 -5.801 -2.483 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.215 -5.205 -1.788 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.260 -6.289 -0.840 1.00 0.00 H new ATOM 127 N LEU A 11 -7.485 -5.673 1.577 1.00 0.00 N ATOM 128 CA LEU A 11 -7.532 -6.708 2.602 1.00 0.00 C ATOM 129 C LEU A 11 -6.793 -6.263 3.861 1.00 0.00 C ATOM 130 O LEU A 11 -6.473 -7.082 4.719 1.00 0.00 O ATOM 131 CB LEU A 11 -6.923 -8.008 2.069 1.00 0.00 C ATOM 132 CG LEU A 11 -7.628 -8.606 0.849 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.904 -9.856 0.377 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.082 -8.921 1.172 1.00 0.00 C ATOM 0 H LEU A 11 -6.635 -5.675 1.013 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.576 -6.883 2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.880 -7.823 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.927 -8.747 2.870 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.607 -7.871 0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.418 -10.268 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.879 -9.602 0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.894 -10.595 1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.566 -9.345 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.125 -9.638 1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.597 -8.005 1.463 1.00 0.00 H new ATOM 146 N GLY A 12 -6.530 -4.962 3.965 1.00 0.00 N ATOM 147 CA GLY A 12 -5.834 -4.429 5.123 1.00 0.00 C ATOM 148 C GLY A 12 -4.423 -4.973 5.255 1.00 0.00 C ATOM 149 O GLY A 12 -3.942 -5.218 6.360 1.00 0.00 O ATOM 0 H GLY A 12 -6.788 -4.266 3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.796 -3.342 5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.398 -4.669 6.024 1.00 0.00 H new ATOM 153 N THR A 13 -3.761 -5.164 4.122 1.00 0.00 N ATOM 154 CA THR A 13 -2.402 -5.683 4.096 1.00 0.00 C ATOM 155 C THR A 13 -1.711 -5.281 2.796 1.00 0.00 C ATOM 156 O THR A 13 -2.299 -5.381 1.719 1.00 0.00 O ATOM 157 CB THR A 13 -2.384 -7.225 4.229 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.032 -7.628 5.441 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.959 -7.763 4.219 1.00 0.00 C ATOM 0 H THR A 13 -4.149 -4.965 3.200 1.00 0.00 H new ATOM 0 HA THR A 13 -1.869 -5.256 4.945 1.00 0.00 H new ATOM 0 HB THR A 13 -2.919 -7.636 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.015 -8.605 5.512 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.979 -8.849 4.314 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.473 -7.490 3.282 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.403 -7.336 5.054 1.00 0.00 H new ATOM 167 N CYS A 14 -0.470 -4.827 2.903 1.00 0.00 N ATOM 168 CA CYS A 14 0.302 -4.418 1.741 1.00 0.00 C ATOM 169 C CYS A 14 1.467 -5.366 1.513 1.00 0.00 C ATOM 170 O CYS A 14 2.180 -5.723 2.449 1.00 0.00 O ATOM 171 CB CYS A 14 0.815 -2.992 1.912 1.00 0.00 C ATOM 172 SG CYS A 14 -0.504 -1.738 1.957 1.00 0.00 S ATOM 0 H CYS A 14 0.025 -4.733 3.790 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.353 -4.452 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.393 -2.932 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.496 -2.760 1.093 1.00 0.00 H new ATOM 177 N TYR A 15 1.646 -5.778 0.267 1.00 0.00 N ATOM 178 CA TYR A 15 2.716 -6.690 -0.090 1.00 0.00 C ATOM 179 C TYR A 15 3.986 -5.917 -0.420 1.00 0.00 C ATOM 180 O TYR A 15 5.095 -6.431 -0.279 1.00 0.00 O ATOM 181 CB TYR A 15 2.309 -7.558 -1.280 1.00 0.00 C ATOM 182 CG TYR A 15 1.186 -8.536 -0.988 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.065 -8.096 -0.569 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.384 -9.903 -1.133 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.084 -8.990 -0.303 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.369 -10.803 -0.870 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.862 -10.341 -0.456 1.00 0.00 C ATOM 188 OH TYR A 15 -1.875 -11.235 -0.193 1.00 0.00 O ATOM 0 H TYR A 15 1.059 -5.492 -0.516 1.00 0.00 H new ATOM 0 HA TYR A 15 2.910 -7.338 0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.004 -6.908 -2.101 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.181 -8.116 -1.622 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.243 -7.037 -0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.347 -10.269 -1.457 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.049 -8.632 0.023 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.539 -11.863 -0.988 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.555 -12.148 -0.351 1.00 0.00 H new ATOM 198 N THR A 16 3.817 -4.679 -0.864 1.00 0.00 N ATOM 199 CA THR A 16 4.941 -3.839 -1.216 1.00 0.00 C ATOM 200 C THR A 16 5.688 -3.362 0.031 1.00 0.00 C ATOM 201 O THR A 16 5.155 -2.595 0.841 1.00 0.00 O ATOM 202 CB THR A 16 4.465 -2.630 -2.028 1.00 0.00 C ATOM 203 OG1 THR A 16 3.038 -2.671 -2.163 1.00 0.00 O ATOM 204 CG2 THR A 16 5.113 -2.610 -3.404 1.00 0.00 C ATOM 0 H THR A 16 2.906 -4.238 -0.987 1.00 0.00 H new ATOM 0 HA THR A 16 5.626 -4.434 -1.820 1.00 0.00 H new ATOM 0 HB THR A 16 4.757 -1.723 -1.499 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.638 -1.954 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.759 -1.742 -3.960 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.196 -2.554 -3.295 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.849 -3.520 -3.944 1.00 0.00 H new ATOM 212 N ALA A 17 6.921 -3.828 0.177 1.00 0.00 N ATOM 213 CA ALA A 17 7.751 -3.469 1.316 1.00 0.00 C ATOM 214 C ALA A 17 7.945 -1.959 1.410 1.00 0.00 C ATOM 215 O ALA A 17 8.228 -1.292 0.411 1.00 0.00 O ATOM 216 CB ALA A 17 9.099 -4.170 1.224 1.00 0.00 C ATOM 0 H ALA A 17 7.370 -4.460 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 17 7.239 -3.796 2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.712 -3.894 2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.948 -5.249 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.604 -3.869 0.306 1.00 0.00 H new ATOM 222 N GLY A 18 7.790 -1.433 2.617 1.00 0.00 N ATOM 223 CA GLY A 18 7.952 -0.010 2.840 1.00 0.00 C ATOM 224 C GLY A 18 6.715 0.798 2.493 1.00 0.00 C ATOM 225 O GLY A 18 6.687 2.009 2.699 1.00 0.00 O ATOM 0 H GLY A 18 7.553 -1.970 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.206 0.160 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.791 0.350 2.245 1.00 0.00 H new ATOM 229 N CYS A 19 5.692 0.146 1.959 1.00 0.00 N ATOM 230 CA CYS A 19 4.472 0.848 1.596 1.00 0.00 C ATOM 231 C CYS A 19 3.463 0.833 2.736 1.00 0.00 C ATOM 232 O CYS A 19 3.231 -0.199 3.366 1.00 0.00 O ATOM 233 CB CYS A 19 3.870 0.245 0.331 1.00 0.00 C ATOM 234 SG CYS A 19 4.929 0.452 -1.139 1.00 0.00 S ATOM 0 H CYS A 19 5.682 -0.856 1.770 1.00 0.00 H new ATOM 0 HA CYS A 19 4.728 1.889 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.689 -0.818 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.902 0.708 0.141 1.00 0.00 H new ATOM 239 N SER A 20 2.867 1.987 2.989 1.00 0.00 N ATOM 240 CA SER A 20 1.877 2.138 4.038 1.00 0.00 C ATOM 241 C SER A 20 0.484 1.843 3.488 1.00 0.00 C ATOM 242 O SER A 20 0.260 1.907 2.279 1.00 0.00 O ATOM 243 CB SER A 20 1.942 3.557 4.603 1.00 0.00 C ATOM 244 OG SER A 20 3.278 3.906 4.924 1.00 0.00 O ATOM 0 H SER A 20 3.058 2.845 2.471 1.00 0.00 H new ATOM 0 HA SER A 20 2.087 1.430 4.840 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.541 4.263 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.318 3.628 5.494 1.00 0.00 H new ATOM 0 HG SER A 20 3.301 4.818 5.283 1.00 0.00 H new ATOM 250 N CYS A 21 -0.444 1.507 4.368 1.00 0.00 N ATOM 251 CA CYS A 21 -1.797 1.195 3.944 1.00 0.00 C ATOM 252 C CYS A 21 -2.672 2.444 3.901 1.00 0.00 C ATOM 253 O CYS A 21 -2.716 3.226 4.849 1.00 0.00 O ATOM 254 CB CYS A 21 -2.424 0.155 4.873 1.00 0.00 C ATOM 255 SG CYS A 21 -4.128 -0.312 4.421 1.00 0.00 S ATOM 0 H CYS A 21 -0.287 1.444 5.374 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.737 0.786 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.801 -0.739 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.423 0.545 5.891 1.00 0.00 H new ATOM 260 N SER A 22 -3.373 2.604 2.792 1.00 0.00 N ATOM 261 CA SER A 22 -4.277 3.718 2.581 1.00 0.00 C ATOM 262 C SER A 22 -5.501 3.179 1.856 1.00 0.00 C ATOM 263 O SER A 22 -5.750 3.519 0.698 1.00 0.00 O ATOM 264 CB SER A 22 -3.593 4.814 1.757 1.00 0.00 C ATOM 265 OG SER A 22 -2.344 5.171 2.328 1.00 0.00 O ATOM 0 H SER A 22 -3.329 1.956 2.005 1.00 0.00 H new ATOM 0 HA SER A 22 -4.567 4.164 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.444 4.467 0.735 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.238 5.691 1.705 1.00 0.00 H new ATOM 0 HG SER A 22 -1.686 5.308 1.615 1.00 0.00 H new ATOM 271 N TRP A 23 -6.206 2.277 2.551 1.00 0.00 N ATOM 272 CA TRP A 23 -7.387 1.579 2.033 1.00 0.00 C ATOM 273 C TRP A 23 -8.162 2.394 1.000 1.00 0.00 C ATOM 274 O TRP A 23 -8.533 3.541 1.247 1.00 0.00 O ATOM 275 CB TRP A 23 -8.328 1.209 3.180 1.00 0.00 C ATOM 276 CG TRP A 23 -9.375 0.214 2.778 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.195 -1.125 2.600 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.749 0.480 2.473 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.377 -1.716 2.220 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.346 -0.750 2.136 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.535 1.636 2.460 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.691 -0.855 1.789 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.869 1.530 2.115 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.436 0.293 1.786 1.00 0.00 C ATOM 0 H TRP A 23 -5.967 2.008 3.505 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.016 0.683 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.744 0.801 4.005 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.815 2.112 3.550 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.259 -1.647 2.737 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.511 -2.709 2.032 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.107 2.594 2.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.130 -1.808 1.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.485 2.417 2.099 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.483 0.244 1.524 1.00 0.00 H new ATOM 295 N PRO A 24 -8.408 1.805 -0.180 1.00 0.00 N ATOM 296 CA PRO A 24 -7.988 0.448 -0.515 1.00 0.00 C ATOM 297 C PRO A 24 -6.683 0.384 -1.324 1.00 0.00 C ATOM 298 O PRO A 24 -6.469 -0.561 -2.080 1.00 0.00 O ATOM 299 CB PRO A 24 -9.159 -0.016 -1.376 1.00 0.00 C ATOM 300 CG PRO A 24 -9.629 1.219 -2.091 1.00 0.00 C ATOM 301 CD PRO A 24 -9.141 2.414 -1.296 1.00 0.00 C ATOM 0 HA PRO A 24 -7.776 -0.152 0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.849 -0.787 -2.082 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.953 -0.444 -0.765 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.236 1.247 -3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.716 1.227 -2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.498 3.059 -1.895 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.970 3.028 -0.944 1.00 0.00 H new ATOM 309 N VAL A 25 -5.816 1.381 -1.180 1.00 0.00 N ATOM 310 CA VAL A 25 -4.559 1.410 -1.933 1.00 0.00 C ATOM 311 C VAL A 25 -3.342 1.545 -1.012 1.00 0.00 C ATOM 312 O VAL A 25 -3.409 2.184 0.030 1.00 0.00 O ATOM 313 CB VAL A 25 -4.554 2.577 -2.955 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.313 2.539 -3.835 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.812 2.553 -3.811 1.00 0.00 C ATOM 0 H VAL A 25 -5.955 2.175 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.489 0.459 -2.461 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.537 3.508 -2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.341 3.370 -4.540 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.422 2.621 -3.212 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.285 1.598 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.786 3.381 -4.520 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.864 1.610 -4.356 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.689 2.651 -3.171 1.00 0.00 H new ATOM 325 N CYS A 26 -2.227 0.947 -1.402 1.00 0.00 N ATOM 326 CA CYS A 26 -1.008 1.028 -0.620 1.00 0.00 C ATOM 327 C CYS A 26 -0.138 2.173 -1.135 1.00 0.00 C ATOM 328 O CYS A 26 0.127 2.267 -2.336 1.00 0.00 O ATOM 329 CB CYS A 26 -0.254 -0.293 -0.695 1.00 0.00 C ATOM 330 SG CYS A 26 -1.161 -1.691 0.037 1.00 0.00 S ATOM 0 H CYS A 26 -2.143 0.399 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.261 1.224 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.036 -0.519 -1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.703 -0.185 -0.185 1.00 0.00 H new ATOM 335 N THR A 27 0.291 3.046 -0.234 1.00 0.00 N ATOM 336 CA THR A 27 1.111 4.187 -0.610 1.00 0.00 C ATOM 337 C THR A 27 2.398 4.236 0.207 1.00 0.00 C ATOM 338 O THR A 27 2.377 4.120 1.430 1.00 0.00 O ATOM 339 CB THR A 27 0.344 5.514 -0.414 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.006 5.681 0.967 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.915 5.553 -1.266 1.00 0.00 C ATOM 0 H THR A 27 0.084 2.985 0.763 1.00 0.00 H new ATOM 0 HA THR A 27 1.359 4.065 -1.664 1.00 0.00 H new ATOM 0 HB THR A 27 0.998 6.328 -0.727 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.589 5.136 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.433 6.499 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.645 5.460 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.570 4.728 -0.985 1.00 0.00 H new ATOM 349 N ARG A 28 3.518 4.432 -0.464 1.00 0.00 N ATOM 350 CA ARG A 28 4.796 4.527 0.217 1.00 0.00 C ATOM 351 C ARG A 28 5.061 5.977 0.580 1.00 0.00 C ATOM 352 O ARG A 28 5.243 6.819 -0.304 1.00 0.00 O ATOM 353 CB ARG A 28 5.920 3.987 -0.660 1.00 0.00 C ATOM 354 CG ARG A 28 7.298 4.143 -0.045 1.00 0.00 C ATOM 355 CD ARG A 28 8.370 3.592 -0.960 1.00 0.00 C ATOM 356 NE ARG A 28 8.320 2.131 -1.047 1.00 0.00 N ATOM 357 CZ ARG A 28 9.039 1.408 -1.904 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.813 2.011 -2.800 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.978 0.081 -1.867 1.00 0.00 N ATOM 0 H ARG A 28 3.569 4.528 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 28 4.761 3.924 1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.738 2.931 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.899 4.502 -1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.493 5.197 0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.332 3.625 0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.251 4.019 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.350 3.900 -0.596 1.00 0.00 H new ATOM 0 HE ARG A 28 7.695 1.636 -0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.857 3.030 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.363 1.455 -3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.381 -0.383 -1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.528 -0.473 -2.523 1.00 0.00 H new ATOM 373 N ASN A 29 5.056 6.264 1.877 1.00 0.00 N ATOM 374 CA ASN A 29 5.273 7.619 2.378 1.00 0.00 C ATOM 375 C ASN A 29 4.249 8.573 1.774 1.00 0.00 C ATOM 376 O ASN A 29 4.515 9.761 1.592 1.00 0.00 O ATOM 377 CB ASN A 29 6.697 8.107 2.070 1.00 0.00 C ATOM 378 CG ASN A 29 7.761 7.337 2.828 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.909 6.127 2.663 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.513 8.033 3.666 1.00 0.00 N ATOM 0 H ASN A 29 4.903 5.570 2.608 1.00 0.00 H new ATOM 0 HA ASN A 29 5.150 7.601 3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.883 8.017 1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.775 9.165 2.319 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.245 7.567 4.202 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.360 9.035 3.776 1.00 0.00 H new TER 387 ASN A 29