USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 202 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 PHE N :NH3+ -136:sc= 0.396 (180deg=0.0344) USER MOD Single : A 8 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.0089) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= 1.46 K(o=1.5,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 7.535 14.008 0.995 1.00 0.00 N ATOM 2 CA PHE A 1 7.095 13.587 -0.355 1.00 0.00 C ATOM 3 C PHE A 1 5.714 12.949 -0.279 1.00 0.00 C ATOM 4 O PHE A 1 5.349 12.387 0.755 1.00 0.00 O ATOM 5 CB PHE A 1 8.135 12.611 -0.933 1.00 0.00 C ATOM 6 CG PHE A 1 8.393 11.387 -0.090 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.511 10.315 -0.098 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.530 11.305 0.699 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.756 9.191 0.668 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.782 10.182 1.464 1.00 0.00 C ATOM 11 CZ PHE A 1 8.893 9.124 1.449 1.00 0.00 C ATOM 0 H1 PHE A 1 7.955 14.958 0.943 1.00 0.00 H new ATOM 0 H2 PHE A 1 6.717 14.026 1.637 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.242 13.336 1.355 1.00 0.00 H new ATOM 0 HA PHE A 1 7.020 14.452 -1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.802 12.291 -1.920 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.075 13.144 -1.071 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.622 10.360 -0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.228 12.129 0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.059 8.366 0.656 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.673 10.131 2.073 1.00 0.00 H new ATOM 0 HZ PHE A 1 9.087 8.246 2.047 1.00 0.00 H new ATOM 23 N PRO A 2 4.922 13.040 -1.357 1.00 0.00 N ATOM 24 CA PRO A 2 3.578 12.467 -1.398 1.00 0.00 C ATOM 25 C PRO A 2 3.619 10.945 -1.471 1.00 0.00 C ATOM 26 O PRO A 2 4.363 10.379 -2.269 1.00 0.00 O ATOM 27 CB PRO A 2 2.958 13.043 -2.682 1.00 0.00 C ATOM 28 CG PRO A 2 3.917 14.078 -3.169 1.00 0.00 C ATOM 29 CD PRO A 2 5.262 13.701 -2.622 1.00 0.00 C ATOM 0 HA PRO A 2 3.008 12.710 -0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.812 12.263 -3.429 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.980 13.480 -2.482 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.936 14.108 -4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.623 15.071 -2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.801 13.034 -3.295 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.895 14.575 -2.465 1.00 0.00 H new ATOM 37 N ARG A 3 2.827 10.292 -0.639 1.00 0.00 N ATOM 38 CA ARG A 3 2.786 8.840 -0.622 1.00 0.00 C ATOM 39 C ARG A 3 1.938 8.312 -1.775 1.00 0.00 C ATOM 40 O ARG A 3 0.923 8.918 -2.144 1.00 0.00 O ATOM 41 CB ARG A 3 2.247 8.322 0.713 1.00 0.00 C ATOM 42 CG ARG A 3 3.138 8.646 1.901 1.00 0.00 C ATOM 43 CD ARG A 3 2.652 7.951 3.165 1.00 0.00 C ATOM 44 NE ARG A 3 3.487 8.261 4.331 1.00 0.00 N ATOM 45 CZ ARG A 3 3.482 9.433 4.975 1.00 0.00 C ATOM 46 NH1 ARG A 3 2.647 10.400 4.604 1.00 0.00 N ATOM 47 NH2 ARG A 3 4.304 9.629 6.002 1.00 0.00 N ATOM 0 H ARG A 3 2.205 10.742 0.032 1.00 0.00 H new ATOM 0 HA ARG A 3 3.806 8.475 -0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.259 8.748 0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.121 7.241 0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.161 8.338 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.156 9.724 2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.624 8.250 3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.644 6.873 3.003 1.00 0.00 H new ATOM 0 HE ARG A 3 4.114 7.533 4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.006 10.249 3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.648 11.292 5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.937 8.886 6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.301 10.522 6.494 1.00 0.00 H new ATOM 61 N PRO A 4 2.347 7.179 -2.362 1.00 0.00 N ATOM 62 CA PRO A 4 1.631 6.564 -3.477 1.00 0.00 C ATOM 63 C PRO A 4 0.236 6.093 -3.079 1.00 0.00 C ATOM 64 O PRO A 4 0.036 5.541 -1.996 1.00 0.00 O ATOM 65 CB PRO A 4 2.511 5.371 -3.870 1.00 0.00 C ATOM 66 CG PRO A 4 3.350 5.091 -2.670 1.00 0.00 C ATOM 67 CD PRO A 4 3.544 6.410 -1.978 1.00 0.00 C ATOM 0 HA PRO A 4 1.473 7.270 -4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.904 4.506 -4.137 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.129 5.606 -4.736 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.860 4.374 -2.011 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.308 4.657 -2.957 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.614 6.290 -0.897 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.460 6.903 -2.304 1.00 0.00 H new ATOM 75 N ARG A 5 -0.728 6.315 -3.965 1.00 0.00 N ATOM 76 CA ARG A 5 -2.114 5.918 -3.719 1.00 0.00 C ATOM 77 C ARG A 5 -2.247 4.399 -3.655 1.00 0.00 C ATOM 78 O ARG A 5 -3.248 3.875 -3.175 1.00 0.00 O ATOM 79 CB ARG A 5 -3.039 6.490 -4.799 1.00 0.00 C ATOM 80 CG ARG A 5 -3.585 7.876 -4.472 1.00 0.00 C ATOM 81 CD ARG A 5 -2.477 8.856 -4.112 1.00 0.00 C ATOM 82 NE ARG A 5 -2.992 10.195 -3.828 1.00 0.00 N ATOM 83 CZ ARG A 5 -2.242 11.204 -3.382 1.00 0.00 C ATOM 84 NH1 ARG A 5 -0.956 11.011 -3.098 1.00 0.00 N ATOM 85 NH2 ARG A 5 -2.787 12.404 -3.199 1.00 0.00 N ATOM 0 H ARG A 5 -0.576 6.770 -4.865 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.413 6.326 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.495 6.538 -5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.875 5.806 -4.947 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.142 8.257 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.287 7.802 -3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.935 8.485 -3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.762 8.911 -4.933 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.986 10.368 -3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.539 10.088 -3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.387 11.786 -2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.776 12.551 -3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.216 13.177 -2.858 1.00 0.00 H new ATOM 99 N ILE A 6 -1.219 3.703 -4.125 1.00 0.00 N ATOM 100 CA ILE A 6 -1.196 2.247 -4.112 1.00 0.00 C ATOM 101 C ILE A 6 -1.314 1.728 -2.686 1.00 0.00 C ATOM 102 O ILE A 6 -1.918 0.683 -2.438 1.00 0.00 O ATOM 103 CB ILE A 6 0.109 1.707 -4.727 1.00 0.00 C ATOM 104 CG1 ILE A 6 0.360 2.343 -6.097 1.00 0.00 C ATOM 105 CG2 ILE A 6 0.060 0.187 -4.841 1.00 0.00 C ATOM 106 CD1 ILE A 6 1.673 1.930 -6.731 1.00 0.00 C ATOM 0 H ILE A 6 -0.383 4.130 -4.524 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.042 1.901 -4.705 1.00 0.00 H new ATOM 0 HB ILE A 6 0.935 1.974 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.457 2.075 -6.767 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.343 3.428 -5.992 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.991 -0.175 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.070 -0.248 -3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.776 -0.103 -5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.780 2.421 -7.698 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.498 2.223 -6.082 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.686 0.849 -6.869 1.00 0.00 H new ATOM 118 N CYS A 7 -0.742 2.478 -1.752 1.00 0.00 N ATOM 119 CA CYS A 7 -0.775 2.124 -0.341 1.00 0.00 C ATOM 120 C CYS A 7 -2.213 1.950 0.134 1.00 0.00 C ATOM 121 O CYS A 7 -2.497 1.143 1.018 1.00 0.00 O ATOM 122 CB CYS A 7 -0.085 3.206 0.488 1.00 0.00 C ATOM 123 SG CYS A 7 1.714 3.365 0.204 1.00 0.00 S ATOM 0 H CYS A 7 -0.244 3.346 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.246 1.180 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.558 4.164 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.254 2.997 1.544 1.00 0.00 H new ATOM 128 N ASN A 8 -3.117 2.698 -0.483 1.00 0.00 N ATOM 129 CA ASN A 8 -4.542 2.630 -0.146 1.00 0.00 C ATOM 130 C ASN A 8 -5.079 1.232 -0.413 1.00 0.00 C ATOM 131 O ASN A 8 -5.829 0.668 0.391 1.00 0.00 O ATOM 132 CB ASN A 8 -5.346 3.654 -0.954 1.00 0.00 C ATOM 133 CG ASN A 8 -5.101 5.092 -0.523 1.00 0.00 C ATOM 134 OD1 ASN A 8 -5.595 6.025 -1.150 1.00 0.00 O ATOM 135 ND2 ASN A 8 -4.343 5.283 0.548 1.00 0.00 N ATOM 0 H ASN A 8 -2.893 3.363 -1.223 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.649 2.862 0.914 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.094 3.551 -2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.408 3.429 -0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.153 6.230 0.876 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.950 4.483 1.044 1.00 0.00 H new ATOM 142 N LEU A 9 -4.674 0.676 -1.542 1.00 0.00 N ATOM 143 CA LEU A 9 -5.078 -0.662 -1.933 1.00 0.00 C ATOM 144 C LEU A 9 -4.303 -1.693 -1.124 1.00 0.00 C ATOM 145 O LEU A 9 -4.854 -2.692 -0.666 1.00 0.00 O ATOM 146 CB LEU A 9 -4.829 -0.870 -3.431 1.00 0.00 C ATOM 147 CG LEU A 9 -4.952 -2.313 -3.917 1.00 0.00 C ATOM 148 CD1 LEU A 9 -6.382 -2.812 -3.781 1.00 0.00 C ATOM 149 CD2 LEU A 9 -4.477 -2.432 -5.358 1.00 0.00 C ATOM 0 H LEU A 9 -4.058 1.138 -2.211 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.143 -0.784 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.534 -0.254 -3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.830 -0.507 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.316 -2.938 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.443 -3.842 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.685 -2.768 -2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.045 -2.184 -4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.572 -3.467 -5.688 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.085 -1.791 -5.996 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.433 -2.124 -5.424 1.00 0.00 H new ATOM 161 N ALA A 10 -3.018 -1.428 -0.967 1.00 0.00 N ATOM 162 CA ALA A 10 -2.118 -2.308 -0.234 1.00 0.00 C ATOM 163 C ALA A 10 -2.627 -2.633 1.168 1.00 0.00 C ATOM 164 O ALA A 10 -2.596 -3.790 1.587 1.00 0.00 O ATOM 165 CB ALA A 10 -0.728 -1.694 -0.157 1.00 0.00 C ATOM 0 H ALA A 10 -2.566 -0.595 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.073 -3.248 -0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.065 -2.362 0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.339 -1.546 -1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.782 -0.733 0.355 1.00 0.00 H new ATOM 171 N CYS A 11 -3.084 -1.620 1.898 1.00 0.00 N ATOM 172 CA CYS A 11 -3.576 -1.834 3.255 1.00 0.00 C ATOM 173 C CYS A 11 -4.846 -2.680 3.273 1.00 0.00 C ATOM 174 O CYS A 11 -4.954 -3.623 4.054 1.00 0.00 O ATOM 175 CB CYS A 11 -3.874 -0.504 3.962 1.00 0.00 C ATOM 176 SG CYS A 11 -2.502 0.692 3.985 1.00 0.00 S ATOM 0 H CYS A 11 -3.124 -0.653 1.577 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.782 -2.362 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.732 -0.038 3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.166 -0.716 4.990 1.00 0.00 H new ATOM 181 N ARG A 12 -5.813 -2.320 2.432 1.00 0.00 N ATOM 182 CA ARG A 12 -7.092 -3.030 2.385 1.00 0.00 C ATOM 183 C ARG A 12 -6.928 -4.477 1.923 1.00 0.00 C ATOM 184 O ARG A 12 -7.622 -5.365 2.408 1.00 0.00 O ATOM 185 CB ARG A 12 -8.103 -2.287 1.496 1.00 0.00 C ATOM 186 CG ARG A 12 -7.793 -2.330 0.009 1.00 0.00 C ATOM 187 CD ARG A 12 -8.736 -1.443 -0.785 1.00 0.00 C ATOM 188 NE ARG A 12 -8.508 -0.021 -0.518 1.00 0.00 N ATOM 189 CZ ARG A 12 -9.240 0.965 -1.037 1.00 0.00 C ATOM 190 NH1 ARG A 12 -10.265 0.687 -1.839 1.00 0.00 N ATOM 191 NH2 ARG A 12 -8.949 2.230 -0.748 1.00 0.00 N ATOM 0 H ARG A 12 -5.737 -1.543 1.775 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.480 -3.055 3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -9.092 -2.714 1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.149 -1.245 1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.765 -2.010 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.870 -3.356 -0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.606 -1.637 -1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.767 -1.697 -0.538 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.740 0.231 0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.493 -0.283 -2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.823 1.444 -2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.167 2.445 -0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.508 2.985 -1.144 1.00 0.00 H new ATOM 205 N ALA A 13 -6.014 -4.714 0.989 1.00 0.00 N ATOM 206 CA ALA A 13 -5.782 -6.063 0.484 1.00 0.00 C ATOM 207 C ALA A 13 -4.768 -6.800 1.348 1.00 0.00 C ATOM 208 O ALA A 13 -4.415 -7.946 1.074 1.00 0.00 O ATOM 209 CB ALA A 13 -5.321 -6.016 -0.964 1.00 0.00 C ATOM 0 H ALA A 13 -5.425 -3.995 0.568 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.723 -6.611 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.152 -7.030 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.086 -5.536 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.393 -5.448 -1.032 1.00 0.00 H new ATOM 215 N GLY A 14 -4.311 -6.121 2.393 1.00 0.00 N ATOM 216 CA GLY A 14 -3.339 -6.691 3.312 1.00 0.00 C ATOM 217 C GLY A 14 -2.037 -7.055 2.642 1.00 0.00 C ATOM 218 O GLY A 14 -1.253 -7.850 3.161 1.00 0.00 O ATOM 0 H GLY A 14 -4.601 -5.171 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.142 -5.978 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.764 -7.581 3.776 1.00 0.00 H new ATOM 222 N ILE A 15 -1.793 -6.451 1.501 1.00 0.00 N ATOM 223 CA ILE A 15 -0.569 -6.698 0.764 1.00 0.00 C ATOM 224 C ILE A 15 0.461 -5.652 1.131 1.00 0.00 C ATOM 225 O ILE A 15 1.456 -5.449 0.430 1.00 0.00 O ATOM 226 CB ILE A 15 -0.805 -6.713 -0.763 1.00 0.00 C ATOM 227 CG1 ILE A 15 -1.425 -5.393 -1.221 1.00 0.00 C ATOM 228 CG2 ILE A 15 -1.691 -7.890 -1.148 1.00 0.00 C ATOM 229 CD1 ILE A 15 -1.713 -5.326 -2.707 1.00 0.00 C ATOM 0 H ILE A 15 -2.426 -5.783 1.060 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.202 -7.687 1.040 1.00 0.00 H new ATOM 0 HB ILE A 15 0.156 -6.828 -1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.354 -5.232 -0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.753 -4.577 -0.955 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.849 -7.889 -2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.207 -8.821 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.652 -7.804 -0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.151 -4.358 -2.949 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.785 -5.454 -3.264 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.411 -6.118 -2.979 1.00 0.00 H new ATOM 241 N GLY A 16 0.206 -5.000 2.256 1.00 0.00 N ATOM 242 CA GLY A 16 1.103 -3.976 2.747 1.00 0.00 C ATOM 243 C GLY A 16 2.493 -4.511 3.020 1.00 0.00 C ATOM 244 O GLY A 16 3.485 -3.868 2.710 1.00 0.00 O ATOM 0 H GLY A 16 -0.613 -5.164 2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.164 -3.169 2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.695 -3.547 3.662 1.00 0.00 H new ATOM 248 N HIS A 17 2.564 -5.698 3.598 1.00 0.00 N ATOM 249 CA HIS A 17 3.853 -6.311 3.904 1.00 0.00 C ATOM 250 C HIS A 17 4.527 -6.839 2.645 1.00 0.00 C ATOM 251 O HIS A 17 5.724 -7.113 2.641 1.00 0.00 O ATOM 252 CB HIS A 17 3.695 -7.431 4.933 1.00 0.00 C ATOM 253 CG HIS A 17 3.317 -6.934 6.295 1.00 0.00 C ATOM 254 ND1 HIS A 17 4.058 -5.999 6.987 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.268 -7.245 7.094 1.00 0.00 C ATOM 256 CE1 HIS A 17 3.484 -5.757 8.150 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.396 -6.499 8.239 1.00 0.00 N ATOM 0 H HIS A 17 1.753 -6.256 3.865 1.00 0.00 H new ATOM 0 HA HIS A 17 4.491 -5.537 4.331 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.935 -8.130 4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.631 -7.986 5.003 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.479 -7.948 6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.843 -5.069 8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.754 -6.515 9.031 1.00 0.00 H new ATOM 265 N LYS A 18 3.748 -6.978 1.580 1.00 0.00 N ATOM 266 CA LYS A 18 4.267 -7.465 0.312 1.00 0.00 C ATOM 267 C LYS A 18 4.893 -6.333 -0.495 1.00 0.00 C ATOM 268 O LYS A 18 5.893 -6.526 -1.180 1.00 0.00 O ATOM 269 CB LYS A 18 3.150 -8.120 -0.505 1.00 0.00 C ATOM 270 CG LYS A 18 2.584 -9.385 0.124 1.00 0.00 C ATOM 271 CD LYS A 18 1.367 -9.885 -0.638 1.00 0.00 C ATOM 272 CE LYS A 18 1.692 -10.185 -2.094 1.00 0.00 C ATOM 273 NZ LYS A 18 0.476 -10.548 -2.871 1.00 0.00 N ATOM 0 H LYS A 18 2.752 -6.759 1.571 1.00 0.00 H new ATOM 0 HA LYS A 18 5.037 -8.205 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.342 -7.401 -0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.532 -8.359 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.350 -10.160 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.311 -9.187 1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.984 -10.786 -0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.576 -9.137 -0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.166 -9.314 -2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.412 -11.002 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.740 -10.745 -3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.038 -11.394 -2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.201 -9.759 -2.845 1.00 0.00 H new ATOM 287 N TYR A 19 4.281 -5.156 -0.426 1.00 0.00 N ATOM 288 CA TYR A 19 4.770 -3.997 -1.167 1.00 0.00 C ATOM 289 C TYR A 19 5.691 -3.143 -0.295 1.00 0.00 C ATOM 290 O TYR A 19 5.236 -2.470 0.623 1.00 0.00 O ATOM 291 CB TYR A 19 3.589 -3.161 -1.685 1.00 0.00 C ATOM 292 CG TYR A 19 2.778 -3.841 -2.779 1.00 0.00 C ATOM 293 CD1 TYR A 19 2.465 -5.193 -2.710 1.00 0.00 C ATOM 294 CD2 TYR A 19 2.327 -3.125 -3.880 1.00 0.00 C ATOM 295 CE1 TYR A 19 1.732 -5.812 -3.700 1.00 0.00 C ATOM 296 CE2 TYR A 19 1.590 -3.739 -4.878 1.00 0.00 C ATOM 297 CZ TYR A 19 1.297 -5.083 -4.781 1.00 0.00 C ATOM 298 OH TYR A 19 0.565 -5.700 -5.770 1.00 0.00 O ATOM 0 H TYR A 19 3.447 -4.978 0.134 1.00 0.00 H new ATOM 0 HA TYR A 19 5.347 -4.353 -2.020 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.929 -2.928 -0.850 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.968 -2.213 -2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.803 -5.771 -1.863 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.555 -2.072 -3.959 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.501 -6.864 -3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.246 -3.168 -5.728 1.00 0.00 H new ATOM 0 HH TYR A 19 0.334 -5.046 -6.462 1.00 0.00 H new ATOM 308 N PRO A 20 7.008 -3.166 -0.571 1.00 0.00 N ATOM 309 CA PRO A 20 8.008 -2.412 0.198 1.00 0.00 C ATOM 310 C PRO A 20 7.686 -0.922 0.332 1.00 0.00 C ATOM 311 O PRO A 20 7.777 -0.353 1.425 1.00 0.00 O ATOM 312 CB PRO A 20 9.309 -2.604 -0.601 1.00 0.00 C ATOM 313 CG PRO A 20 8.895 -3.181 -1.913 1.00 0.00 C ATOM 314 CD PRO A 20 7.631 -3.944 -1.649 1.00 0.00 C ATOM 0 HA PRO A 20 8.057 -2.773 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.829 -1.656 -0.737 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.995 -3.271 -0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.730 -2.395 -2.650 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.669 -3.835 -2.313 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.995 -3.994 -2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.833 -4.971 -1.344 1.00 0.00 H new ATOM 322 N PHE A 21 7.313 -0.294 -0.776 1.00 0.00 N ATOM 323 CA PHE A 21 6.986 1.129 -0.774 1.00 0.00 C ATOM 324 C PHE A 21 5.700 1.412 0.004 1.00 0.00 C ATOM 325 O PHE A 21 5.467 2.534 0.444 1.00 0.00 O ATOM 326 CB PHE A 21 6.899 1.671 -2.210 1.00 0.00 C ATOM 327 CG PHE A 21 6.091 0.824 -3.156 1.00 0.00 C ATOM 328 CD1 PHE A 21 4.710 0.768 -3.060 1.00 0.00 C ATOM 329 CD2 PHE A 21 6.719 0.088 -4.147 1.00 0.00 C ATOM 330 CE1 PHE A 21 3.972 -0.007 -3.934 1.00 0.00 C ATOM 331 CE2 PHE A 21 5.987 -0.689 -5.023 1.00 0.00 C ATOM 332 CZ PHE A 21 4.612 -0.736 -4.916 1.00 0.00 C ATOM 0 H PHE A 21 7.229 -0.745 -1.687 1.00 0.00 H new ATOM 0 HA PHE A 21 7.793 1.653 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.467 2.671 -2.180 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.909 1.772 -2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.205 1.337 -2.293 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.795 0.122 -4.236 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.896 -0.042 -3.849 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.490 -1.259 -5.790 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.037 -1.343 -5.600 1.00 0.00 H new ATOM 342 N CYS A 22 4.887 0.385 0.195 1.00 0.00 N ATOM 343 CA CYS A 22 3.646 0.525 0.937 1.00 0.00 C ATOM 344 C CYS A 22 3.573 -0.539 2.016 1.00 0.00 C ATOM 345 O CYS A 22 2.625 -1.320 2.061 1.00 0.00 O ATOM 346 CB CYS A 22 2.435 0.416 0.007 1.00 0.00 C ATOM 347 SG CYS A 22 2.185 1.860 -1.079 1.00 0.00 S ATOM 0 H CYS A 22 5.066 -0.556 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 22 3.629 1.512 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.547 -0.474 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.540 0.273 0.612 1.00 0.00 H new ATOM 352 N HIS A 23 4.606 -0.560 2.868 1.00 0.00 N ATOM 353 CA HIS A 23 4.728 -1.527 3.971 1.00 0.00 C ATOM 354 C HIS A 23 3.674 -1.292 5.051 1.00 0.00 C ATOM 355 O HIS A 23 3.984 -1.127 6.232 1.00 0.00 O ATOM 356 CB HIS A 23 6.139 -1.492 4.582 1.00 0.00 C ATOM 357 CG HIS A 23 6.662 -0.116 4.872 1.00 0.00 C ATOM 358 ND1 HIS A 23 7.227 0.695 3.907 1.00 0.00 N ATOM 359 CD2 HIS A 23 6.690 0.598 6.023 1.00 0.00 C ATOM 360 CE1 HIS A 23 7.576 1.847 4.451 1.00 0.00 C ATOM 361 NE2 HIS A 23 7.260 1.814 5.732 1.00 0.00 N ATOM 0 H HIS A 23 5.385 0.096 2.813 1.00 0.00 H new ATOM 0 HA HIS A 23 4.556 -2.517 3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 23 6.134 -2.067 5.508 1.00 0.00 H new ATOM 0 HB3 HIS A 23 6.828 -1.992 3.901 1.00 0.00 H new ATOM 0 HD1 HIS A 23 7.355 0.443 2.927 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.332 0.272 6.988 1.00 0.00 H new ATOM 0 HE1 HIS A 23 8.041 2.675 3.936 1.00 0.00 H new ATOM 369 N CYS A 24 2.437 -1.282 4.613 1.00 0.00 N ATOM 370 CA CYS A 24 1.285 -1.078 5.466 1.00 0.00 C ATOM 371 C CYS A 24 0.946 -2.352 6.233 1.00 0.00 C ATOM 372 O CYS A 24 1.651 -3.359 6.145 1.00 0.00 O ATOM 373 CB CYS A 24 0.111 -0.649 4.588 1.00 0.00 C ATOM 374 SG CYS A 24 -1.310 0.041 5.487 1.00 0.00 S ATOM 0 H CYS A 24 2.196 -1.418 3.631 1.00 0.00 H new ATOM 0 HA CYS A 24 1.502 -0.304 6.202 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.464 0.094 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.226 -1.511 4.012 1.00 0.00 H new ATOM 379 N ARG A 25 -0.145 -2.297 6.982 1.00 0.00 N ATOM 380 CA ARG A 25 -0.600 -3.436 7.768 1.00 0.00 C ATOM 381 C ARG A 25 -1.038 -4.579 6.858 1.00 0.00 C ATOM 382 O ARG A 25 -0.503 -5.682 6.933 1.00 0.00 O ATOM 383 CB ARG A 25 -1.756 -3.026 8.687 1.00 0.00 C ATOM 384 CG ARG A 25 -1.380 -1.963 9.709 1.00 0.00 C ATOM 385 CD ARG A 25 -0.294 -2.454 10.658 1.00 0.00 C ATOM 386 NE ARG A 25 -0.711 -3.641 11.405 1.00 0.00 N ATOM 387 CZ ARG A 25 0.040 -4.243 12.329 1.00 0.00 C ATOM 388 NH1 ARG A 25 1.242 -3.760 12.627 1.00 0.00 N ATOM 389 NH2 ARG A 25 -0.414 -5.326 12.954 1.00 0.00 N ATOM 0 H ARG A 25 -0.736 -1.470 7.063 1.00 0.00 H new ATOM 0 HA ARG A 25 0.233 -3.779 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.579 -2.655 8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.121 -3.909 9.212 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.034 -1.067 9.193 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.263 -1.680 10.282 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.608 -2.682 10.089 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.037 -1.658 11.357 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.632 -4.032 11.207 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.590 -2.929 12.149 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.816 -4.220 13.333 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.337 -5.697 12.727 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.161 -5.786 13.660 1.00 0.00 H new HETATM 403 N NH2 A 26 -2.002 -4.307 5.992 1.00 0.00 N TER 406 NH2 A 26