USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 Set 1.1: A 17 HIS : no HD1:sc= -0.397! X(o=-1.1!,f=-1.3) USER MOD Set 1.2: A 21 THR OG1 : rot -174:sc= -0.676! USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.813 K(o=-0.81,f=-2.3!) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 11 HIS : no HE2:sc= -0.902 K(o=-0.9,f=-2.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.955 1.058 0.270 1.00 0.00 N ATOM 2 CA PHE A 1 14.665 1.858 -0.953 1.00 0.00 C ATOM 3 C PHE A 1 13.634 1.130 -1.807 1.00 0.00 C ATOM 4 O PHE A 1 12.586 1.682 -2.137 1.00 0.00 O ATOM 5 CB PHE A 1 15.957 2.048 -1.750 1.00 0.00 C ATOM 6 CG PHE A 1 15.655 2.787 -3.033 1.00 0.00 C ATOM 7 CD1 PHE A 1 15.468 4.176 -3.012 1.00 0.00 C ATOM 8 CD2 PHE A 1 15.559 2.085 -4.240 1.00 0.00 C ATOM 9 CE1 PHE A 1 15.185 4.860 -4.201 1.00 0.00 C ATOM 10 CE2 PHE A 1 15.277 2.770 -5.427 1.00 0.00 C ATOM 11 CZ PHE A 1 15.090 4.158 -5.408 1.00 0.00 C ATOM 0 H1 PHE A 1 15.659 1.556 0.852 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.080 0.932 0.818 1.00 0.00 H new ATOM 0 H3 PHE A 1 15.329 0.127 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 1 14.268 2.832 -0.668 1.00 0.00 H new ATOM 0 HB2 PHE A 1 16.683 2.606 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 1 16.405 1.080 -1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 1 15.542 4.718 -2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 1 15.703 1.015 -4.255 1.00 0.00 H new ATOM 0 HE1 PHE A 1 15.040 5.930 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 1 15.203 2.228 -6.358 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.873 4.686 -6.325 1.00 0.00 H new ATOM 23 N PHE A 2 13.934 -0.116 -2.156 1.00 0.00 N ATOM 24 CA PHE A 2 13.016 -0.909 -2.966 1.00 0.00 C ATOM 25 C PHE A 2 11.782 -1.285 -2.151 1.00 0.00 C ATOM 26 O PHE A 2 10.649 -1.149 -2.613 1.00 0.00 O ATOM 27 CB PHE A 2 13.718 -2.175 -3.459 1.00 0.00 C ATOM 28 CG PHE A 2 14.807 -1.793 -4.432 1.00 0.00 C ATOM 29 CD1 PHE A 2 14.497 -1.572 -5.780 1.00 0.00 C ATOM 30 CD2 PHE A 2 16.127 -1.656 -3.987 1.00 0.00 C ATOM 31 CE1 PHE A 2 15.507 -1.214 -6.682 1.00 0.00 C ATOM 32 CE2 PHE A 2 17.137 -1.298 -4.888 1.00 0.00 C ATOM 33 CZ PHE A 2 16.826 -1.077 -6.235 1.00 0.00 C ATOM 0 H PHE A 2 14.796 -0.595 -1.894 1.00 0.00 H new ATOM 0 HA PHE A 2 12.703 -0.315 -3.825 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.142 -2.721 -2.617 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.000 -2.839 -3.941 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.479 -1.678 -6.124 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.367 -1.827 -2.948 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.268 -1.044 -7.721 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.155 -1.192 -4.544 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.605 -0.800 -6.930 1.00 0.00 H new ATOM 43 N HIS A 3 12.022 -1.767 -0.937 1.00 0.00 N ATOM 44 CA HIS A 3 10.938 -2.176 -0.052 1.00 0.00 C ATOM 45 C HIS A 3 10.078 -0.977 0.341 1.00 0.00 C ATOM 46 O HIS A 3 8.862 -1.096 0.486 1.00 0.00 O ATOM 47 CB HIS A 3 11.506 -2.828 1.210 1.00 0.00 C ATOM 48 CG HIS A 3 12.159 -4.135 0.852 1.00 0.00 C ATOM 49 ND1 HIS A 3 12.768 -4.344 -0.375 1.00 0.00 N ATOM 50 CD2 HIS A 3 12.315 -5.304 1.554 1.00 0.00 C ATOM 51 CE1 HIS A 3 13.257 -5.598 -0.375 1.00 0.00 C ATOM 52 NE2 HIS A 3 13.009 -6.227 0.776 1.00 0.00 N ATOM 0 H HIS A 3 12.956 -1.884 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 3 10.318 -2.895 -0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 3 12.232 -2.164 1.680 1.00 0.00 H new ATOM 0 HB3 HIS A 3 10.710 -2.994 1.936 1.00 0.00 H new ATOM 0 HD2 HIS A 3 11.955 -5.481 2.557 1.00 0.00 H new ATOM 0 HE1 HIS A 3 13.786 -6.042 -1.206 1.00 0.00 H new ATOM 0 HE2 HIS A 3 13.271 -7.179 1.031 1.00 0.00 H new ATOM 60 N HIS A 4 10.715 0.177 0.509 1.00 0.00 N ATOM 61 CA HIS A 4 9.994 1.391 0.880 1.00 0.00 C ATOM 62 C HIS A 4 9.060 1.826 -0.246 1.00 0.00 C ATOM 63 O HIS A 4 7.896 2.151 -0.014 1.00 0.00 O ATOM 64 CB HIS A 4 10.987 2.514 1.185 1.00 0.00 C ATOM 65 CG HIS A 4 10.239 3.737 1.638 1.00 0.00 C ATOM 66 ND1 HIS A 4 9.564 3.782 2.847 1.00 0.00 N ATOM 67 CD2 HIS A 4 10.052 4.967 1.057 1.00 0.00 C ATOM 68 CE1 HIS A 4 9.008 5.004 2.956 1.00 0.00 C ATOM 69 NE2 HIS A 4 9.275 5.765 1.892 1.00 0.00 N ATOM 0 H HIS A 4 11.721 0.298 0.395 1.00 0.00 H new ATOM 0 HA HIS A 4 9.399 1.181 1.769 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.686 2.195 1.958 1.00 0.00 H new ATOM 0 HB3 HIS A 4 11.576 2.743 0.297 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.447 5.269 0.098 1.00 0.00 H new ATOM 0 HE1 HIS A 4 8.418 5.328 3.801 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.974 6.725 1.726 1.00 0.00 H new ATOM 77 N ILE A 5 9.585 1.827 -1.466 1.00 0.00 N ATOM 78 CA ILE A 5 8.797 2.224 -2.628 1.00 0.00 C ATOM 79 C ILE A 5 7.640 1.251 -2.851 1.00 0.00 C ATOM 80 O ILE A 5 6.513 1.667 -3.110 1.00 0.00 O ATOM 81 CB ILE A 5 9.686 2.267 -3.878 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.687 3.419 -3.753 1.00 0.00 C ATOM 83 CG2 ILE A 5 8.821 2.488 -5.124 1.00 0.00 C ATOM 84 CD1 ILE A 5 11.776 3.261 -4.815 1.00 0.00 C ATOM 0 H ILE A 5 10.547 1.559 -1.676 1.00 0.00 H new ATOM 0 HA ILE A 5 8.388 3.217 -2.443 1.00 0.00 H new ATOM 0 HB ILE A 5 10.220 1.321 -3.969 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.177 4.374 -3.878 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.132 3.423 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.458 2.518 -6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.105 1.672 -5.219 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.284 3.432 -5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.490 4.080 -4.728 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.292 2.312 -4.668 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.323 3.278 -5.806 1.00 0.00 H new ATOM 96 N PHE A 6 7.929 -0.043 -2.739 1.00 0.00 N ATOM 97 CA PHE A 6 6.908 -1.072 -2.919 1.00 0.00 C ATOM 98 C PHE A 6 5.863 -0.997 -1.809 1.00 0.00 C ATOM 99 O PHE A 6 4.669 -1.178 -2.047 1.00 0.00 O ATOM 100 CB PHE A 6 7.555 -2.459 -2.926 1.00 0.00 C ATOM 101 CG PHE A 6 6.543 -3.482 -3.381 1.00 0.00 C ATOM 102 CD1 PHE A 6 5.686 -4.084 -2.451 1.00 0.00 C ATOM 103 CD2 PHE A 6 6.460 -3.827 -4.735 1.00 0.00 C ATOM 104 CE1 PHE A 6 4.747 -5.032 -2.877 1.00 0.00 C ATOM 105 CE2 PHE A 6 5.521 -4.774 -5.160 1.00 0.00 C ATOM 106 CZ PHE A 6 4.664 -5.377 -4.231 1.00 0.00 C ATOM 0 H PHE A 6 8.859 -0.403 -2.525 1.00 0.00 H new ATOM 0 HA PHE A 6 6.414 -0.899 -3.875 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.419 -2.466 -3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.917 -2.708 -1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.749 -3.817 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.121 -3.362 -5.452 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.087 -5.497 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.457 -5.040 -6.205 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.940 -6.108 -4.559 1.00 0.00 H new ATOM 116 N ARG A 7 6.334 -0.740 -0.596 1.00 0.00 N ATOM 117 CA ARG A 7 5.448 -0.651 0.560 1.00 0.00 C ATOM 118 C ARG A 7 4.388 0.426 0.341 1.00 0.00 C ATOM 119 O ARG A 7 3.222 0.238 0.682 1.00 0.00 O ATOM 120 CB ARG A 7 6.257 -0.328 1.823 1.00 0.00 C ATOM 121 CG ARG A 7 5.329 -0.334 3.044 1.00 0.00 C ATOM 122 CD ARG A 7 6.138 -0.032 4.306 1.00 0.00 C ATOM 123 NE ARG A 7 5.300 -0.194 5.488 1.00 0.00 N ATOM 124 CZ ARG A 7 5.771 0.061 6.705 1.00 0.00 C ATOM 125 NH1 ARG A 7 7.003 0.464 6.857 1.00 0.00 N ATOM 126 NH2 ARG A 7 5.001 -0.091 7.747 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.321 -0.590 -0.386 1.00 0.00 H new ATOM 0 HA ARG A 7 4.952 -1.613 0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.053 -1.061 1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.735 0.646 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.542 0.409 2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.840 -1.304 3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.997 -0.700 4.365 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.527 0.985 4.263 1.00 0.00 H new ATOM 0 HE ARG A 7 4.336 -0.508 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.605 0.583 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.364 0.660 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.038 -0.405 7.628 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.362 0.104 8.681 1.00 0.00 H new ATOM 140 N GLY A 8 4.800 1.547 -0.236 1.00 0.00 N ATOM 141 CA GLY A 8 3.880 2.648 -0.506 1.00 0.00 C ATOM 142 C GLY A 8 2.757 2.209 -1.444 1.00 0.00 C ATOM 143 O GLY A 8 1.625 2.677 -1.333 1.00 0.00 O ATOM 0 H GLY A 8 5.763 1.719 -0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.455 3.009 0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.425 3.481 -0.951 1.00 0.00 H new ATOM 147 N ILE A 9 3.079 1.302 -2.359 1.00 0.00 N ATOM 148 CA ILE A 9 2.085 0.803 -3.308 1.00 0.00 C ATOM 149 C ILE A 9 0.979 0.057 -2.566 1.00 0.00 C ATOM 150 O ILE A 9 -0.205 0.248 -2.839 1.00 0.00 O ATOM 151 CB ILE A 9 2.742 -0.131 -4.331 1.00 0.00 C ATOM 152 CG1 ILE A 9 3.952 0.566 -4.971 1.00 0.00 C ATOM 153 CG2 ILE A 9 1.729 -0.503 -5.417 1.00 0.00 C ATOM 154 CD1 ILE A 9 3.550 1.925 -5.558 1.00 0.00 C ATOM 0 H ILE A 9 4.010 0.899 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 9 1.653 1.654 -3.834 1.00 0.00 H new ATOM 0 HB ILE A 9 3.076 -1.036 -3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.734 0.704 -4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.368 -0.066 -5.756 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.200 -1.167 -6.142 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.877 -1.008 -4.962 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.388 0.401 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.423 2.400 -6.006 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.785 1.780 -6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.157 2.562 -4.765 1.00 0.00 H new ATOM 166 N VAL A 10 1.378 -0.794 -1.627 1.00 0.00 N ATOM 167 CA VAL A 10 0.417 -1.567 -0.848 1.00 0.00 C ATOM 168 C VAL A 10 -0.490 -0.638 -0.044 1.00 0.00 C ATOM 169 O VAL A 10 -1.702 -0.846 0.026 1.00 0.00 O ATOM 170 CB VAL A 10 1.148 -2.518 0.102 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.157 -3.540 0.669 1.00 0.00 C ATOM 172 CG2 VAL A 10 2.258 -3.247 -0.658 1.00 0.00 C ATOM 0 H VAL A 10 2.355 -0.966 -1.388 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.194 -2.149 -1.538 1.00 0.00 H new ATOM 0 HB VAL A 10 1.585 -1.946 0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.679 -4.217 1.345 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.631 -3.019 1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.283 -4.112 -0.148 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.778 -3.924 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.823 -3.818 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.964 -2.519 -1.057 1.00 0.00 H new ATOM 182 N HIS A 11 0.104 0.386 0.561 1.00 0.00 N ATOM 183 CA HIS A 11 -0.662 1.342 1.358 1.00 0.00 C ATOM 184 C HIS A 11 -1.758 1.983 0.511 1.00 0.00 C ATOM 185 O HIS A 11 -2.884 2.172 0.975 1.00 0.00 O ATOM 186 CB HIS A 11 0.267 2.430 1.905 1.00 0.00 C ATOM 187 CG HIS A 11 1.123 1.856 3.002 1.00 0.00 C ATOM 188 ND1 HIS A 11 1.433 2.570 4.149 1.00 0.00 N ATOM 189 CD2 HIS A 11 1.742 0.639 3.140 1.00 0.00 C ATOM 190 CE1 HIS A 11 2.206 1.784 4.920 1.00 0.00 C ATOM 191 NE2 HIS A 11 2.424 0.595 4.352 1.00 0.00 N ATOM 0 H HIS A 11 1.105 0.576 0.516 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.124 0.809 2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.896 2.821 1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.320 3.266 2.287 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.130 3.519 4.369 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.705 -0.163 2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.602 2.078 5.881 1.00 0.00 H new ATOM 199 N VAL A 12 -1.422 2.314 -0.731 1.00 0.00 N ATOM 200 CA VAL A 12 -2.389 2.933 -1.632 1.00 0.00 C ATOM 201 C VAL A 12 -3.584 2.004 -1.833 1.00 0.00 C ATOM 202 O VAL A 12 -4.709 2.457 -2.033 1.00 0.00 O ATOM 203 CB VAL A 12 -1.733 3.241 -2.984 1.00 0.00 C ATOM 204 CG1 VAL A 12 -2.798 3.696 -3.991 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.701 4.357 -2.802 1.00 0.00 C ATOM 0 H VAL A 12 -0.497 2.166 -1.135 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.734 3.867 -1.188 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.245 2.342 -3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.324 3.913 -4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.536 2.905 -4.122 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.291 4.594 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.232 4.579 -3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.196 5.252 -2.424 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.061 4.036 -2.091 1.00 0.00 H new ATOM 215 N GLY A 13 -3.333 0.702 -1.779 1.00 0.00 N ATOM 216 CA GLY A 13 -4.400 -0.276 -1.947 1.00 0.00 C ATOM 217 C GLY A 13 -5.249 -0.391 -0.680 1.00 0.00 C ATOM 218 O GLY A 13 -6.444 -0.678 -0.747 1.00 0.00 O ATOM 0 H GLY A 13 -2.408 0.301 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.032 0.012 -2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.971 -1.248 -2.190 1.00 0.00 H new ATOM 222 N LYS A 14 -4.615 -0.190 0.474 1.00 0.00 N ATOM 223 CA LYS A 14 -5.317 -0.296 1.754 1.00 0.00 C ATOM 224 C LYS A 14 -6.385 0.787 1.913 1.00 0.00 C ATOM 225 O LYS A 14 -7.511 0.499 2.316 1.00 0.00 O ATOM 226 CB LYS A 14 -4.318 -0.185 2.908 1.00 0.00 C ATOM 227 CG LYS A 14 -3.415 -1.418 2.932 1.00 0.00 C ATOM 228 CD LYS A 14 -2.453 -1.320 4.118 1.00 0.00 C ATOM 229 CE LYS A 14 -1.548 -2.554 4.147 1.00 0.00 C ATOM 230 NZ LYS A 14 -0.625 -2.464 5.314 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.625 0.045 0.550 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.811 -1.267 1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.715 0.716 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.851 -0.095 3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.018 -2.322 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.855 -1.490 2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.850 -0.416 4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.014 -1.246 5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.151 -3.459 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.976 -2.621 3.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.009 -3.302 5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.041 -1.607 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.180 -2.420 6.193 1.00 0.00 H new ATOM 244 N THR A 15 -6.029 2.029 1.595 1.00 0.00 N ATOM 245 CA THR A 15 -6.976 3.136 1.715 1.00 0.00 C ATOM 246 C THR A 15 -8.080 3.017 0.666 1.00 0.00 C ATOM 247 O THR A 15 -9.258 3.221 0.962 1.00 0.00 O ATOM 248 CB THR A 15 -6.242 4.476 1.562 1.00 0.00 C ATOM 249 OG1 THR A 15 -7.095 5.535 1.974 1.00 0.00 O ATOM 250 CG2 THR A 15 -5.840 4.687 0.103 1.00 0.00 C ATOM 0 H THR A 15 -5.104 2.293 1.256 1.00 0.00 H new ATOM 0 HA THR A 15 -7.435 3.093 2.703 1.00 0.00 H new ATOM 0 HB THR A 15 -5.346 4.464 2.183 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.625 6.390 1.878 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.320 5.640 0.003 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.181 3.879 -0.213 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.732 4.693 -0.523 1.00 0.00 H new ATOM 258 N ILE A 16 -7.688 2.685 -0.561 1.00 0.00 N ATOM 259 CA ILE A 16 -8.656 2.543 -1.643 1.00 0.00 C ATOM 260 C ILE A 16 -9.623 1.398 -1.345 1.00 0.00 C ATOM 261 O ILE A 16 -10.833 1.537 -1.514 1.00 0.00 O ATOM 262 CB ILE A 16 -7.925 2.272 -2.965 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.143 3.523 -3.380 1.00 0.00 C ATOM 264 CG2 ILE A 16 -8.939 1.917 -4.058 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.210 3.186 -4.547 1.00 0.00 C ATOM 0 H ILE A 16 -6.719 2.511 -0.828 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.223 3.470 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.237 1.437 -2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.833 4.315 -3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.564 3.898 -2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.413 1.726 -4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.493 1.026 -3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.632 2.747 -4.194 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.656 4.078 -4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.510 2.408 -4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.799 2.832 -5.393 1.00 0.00 H new ATOM 277 N HIS A 17 -9.079 0.272 -0.898 1.00 0.00 N ATOM 278 CA HIS A 17 -9.901 -0.890 -0.579 1.00 0.00 C ATOM 279 C HIS A 17 -10.797 -0.604 0.623 1.00 0.00 C ATOM 280 O HIS A 17 -11.943 -1.050 0.676 1.00 0.00 O ATOM 281 CB HIS A 17 -9.013 -2.099 -0.277 1.00 0.00 C ATOM 282 CG HIS A 17 -9.878 -3.305 -0.036 1.00 0.00 C ATOM 283 ND1 HIS A 17 -10.533 -3.960 -1.065 1.00 0.00 N ATOM 284 CD2 HIS A 17 -10.207 -3.986 1.111 1.00 0.00 C ATOM 285 CE1 HIS A 17 -11.216 -4.986 -0.525 1.00 0.00 C ATOM 286 NE2 HIS A 17 -11.052 -5.046 0.799 1.00 0.00 N ATOM 0 H HIS A 17 -8.079 0.139 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.529 -1.109 -1.443 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.336 -2.284 -1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.394 -1.900 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.862 -3.736 2.104 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -11.822 -5.676 -1.093 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.459 -5.724 1.443 1.00 0.00 H new ATOM 294 N ARG A 18 -10.261 0.138 1.586 1.00 0.00 N ATOM 295 CA ARG A 18 -11.022 0.471 2.784 1.00 0.00 C ATOM 296 C ARG A 18 -12.240 1.319 2.421 1.00 0.00 C ATOM 297 O ARG A 18 -13.346 1.071 2.900 1.00 0.00 O ATOM 298 CB ARG A 18 -10.134 1.237 3.771 1.00 0.00 C ATOM 299 CG ARG A 18 -10.906 1.499 5.068 1.00 0.00 C ATOM 300 CD ARG A 18 -10.011 2.251 6.053 1.00 0.00 C ATOM 301 NE ARG A 18 -10.666 2.353 7.351 1.00 0.00 N ATOM 302 CZ ARG A 18 -10.211 3.177 8.289 1.00 0.00 C ATOM 303 NH1 ARG A 18 -9.164 3.919 8.055 1.00 0.00 N ATOM 304 NH2 ARG A 18 -10.814 3.247 9.445 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.314 0.516 1.562 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.363 -0.454 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.232 0.663 3.984 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.815 2.181 3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.803 2.082 4.858 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.233 0.556 5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.058 1.733 6.158 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.792 3.247 5.669 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.489 1.781 7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.694 3.867 7.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.816 4.551 8.776 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.634 2.669 9.628 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.465 3.879 10.165 1.00 0.00 H new ATOM 318 N LEU A 19 -12.025 2.321 1.573 1.00 0.00 N ATOM 319 CA LEU A 19 -13.115 3.200 1.157 1.00 0.00 C ATOM 320 C LEU A 19 -14.145 2.434 0.331 1.00 0.00 C ATOM 321 O LEU A 19 -15.350 2.577 0.538 1.00 0.00 O ATOM 322 CB LEU A 19 -12.553 4.363 0.332 1.00 0.00 C ATOM 323 CG LEU A 19 -11.704 5.285 1.224 1.00 0.00 C ATOM 324 CD1 LEU A 19 -10.872 6.215 0.336 1.00 0.00 C ATOM 325 CD2 LEU A 19 -12.601 6.134 2.146 1.00 0.00 C ATOM 0 H LEU A 19 -11.117 2.544 1.164 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.607 3.587 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.946 3.977 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.370 4.929 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.052 4.669 1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.268 6.871 0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.219 5.620 -0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.537 6.816 -0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.978 6.778 2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.267 6.748 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.193 5.477 2.783 1.00 0.00 H new ATOM 337 N VAL A 20 -13.662 1.621 -0.601 1.00 0.00 N ATOM 338 CA VAL A 20 -14.553 0.837 -1.451 1.00 0.00 C ATOM 339 C VAL A 20 -15.303 -0.209 -0.628 1.00 0.00 C ATOM 340 O VAL A 20 -16.523 -0.338 -0.734 1.00 0.00 O ATOM 341 CB VAL A 20 -13.746 0.145 -2.553 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.659 -0.784 -3.358 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.150 1.201 -3.486 1.00 0.00 C ATOM 0 H VAL A 20 -12.668 1.487 -0.787 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.280 1.512 -1.903 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.945 -0.439 -2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.080 -1.274 -4.141 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -15.086 -1.538 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.462 -0.202 -3.811 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.575 0.710 -4.271 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -13.953 1.785 -3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.496 1.862 -2.917 1.00 0.00 H new ATOM 353 N THR A 21 -14.568 -0.942 0.201 1.00 0.00 N ATOM 354 CA THR A 21 -15.167 -1.961 1.054 1.00 0.00 C ATOM 355 C THR A 21 -15.910 -1.327 2.226 1.00 0.00 C ATOM 356 O THR A 21 -16.505 -2.029 3.044 1.00 0.00 O ATOM 357 CB THR A 21 -14.080 -2.905 1.583 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.358 -3.450 0.489 1.00 0.00 O ATOM 359 CG2 THR A 21 -14.718 -4.044 2.393 1.00 0.00 C ATOM 0 H THR A 21 -13.557 -0.849 0.300 1.00 0.00 H new ATOM 0 HA THR A 21 -15.883 -2.526 0.457 1.00 0.00 H new ATOM 0 HB THR A 21 -13.404 -2.345 2.229 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.731 -4.129 0.816 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.937 -4.708 2.764 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.270 -3.627 3.235 1.00 0.00 H new ATOM 0 HG23 THR A 21 -15.400 -4.606 1.755 1.00 0.00 H new ATOM 367 N GLY A 22 -15.871 -0.001 2.307 1.00 0.00 N ATOM 368 CA GLY A 22 -16.546 0.703 3.391 1.00 0.00 C ATOM 369 C GLY A 22 -15.738 0.615 4.681 1.00 0.00 C ATOM 370 O GLY A 22 -16.137 1.146 5.716 1.00 0.00 O ATOM 0 H GLY A 22 -15.385 0.602 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.690 1.748 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.536 0.275 3.547 1.00 0.00 H new HETATM 374 N NH2 A 23 -14.568 -0.076 4.618 1.00 0.00 N TER 377 NH2 A 23