USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 Set 1.1: A 17 HIS : no HD1:sc= -0.0512 X(o=0.21,f=-0.26) USER MOD Set 1.2: A 21 THR OG1 : rot 78:sc= 0.26 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.546 F(o=-1.4,f=-0.55) USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= -0.0674 (180deg=-2.42!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0316 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -10.759 -7.767 -3.712 1.00 0.00 N ATOM 24 CA PHE A 2 -10.492 -6.340 -3.869 1.00 0.00 C ATOM 25 C PHE A 2 -10.077 -5.673 -2.560 1.00 0.00 C ATOM 26 O PHE A 2 -9.269 -4.747 -2.571 1.00 0.00 O ATOM 27 CB PHE A 2 -11.746 -5.646 -4.403 1.00 0.00 C ATOM 28 CG PHE A 2 -12.086 -6.190 -5.770 1.00 0.00 C ATOM 29 CD1 PHE A 2 -11.407 -5.719 -6.900 1.00 0.00 C ATOM 30 CD2 PHE A 2 -13.084 -7.161 -5.908 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.724 -6.220 -8.168 1.00 0.00 C ATOM 32 CE2 PHE A 2 -13.403 -7.662 -7.176 1.00 0.00 C ATOM 33 CZ PHE A 2 -12.723 -7.191 -8.306 1.00 0.00 C ATOM 0 HA PHE A 2 -9.662 -6.242 -4.568 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.580 -5.805 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.582 -4.570 -4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.638 -4.968 -6.793 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -13.608 -7.524 -5.036 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.198 -5.858 -9.039 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.173 -8.411 -7.283 1.00 0.00 H new ATOM 0 HZ PHE A 2 -12.969 -7.577 -9.284 1.00 0.00 H new ATOM 43 N HIS A 3 -10.633 -6.113 -1.438 1.00 0.00 N ATOM 44 CA HIS A 3 -10.287 -5.494 -0.163 1.00 0.00 C ATOM 45 C HIS A 3 -8.782 -5.555 0.087 1.00 0.00 C ATOM 46 O HIS A 3 -8.148 -4.533 0.347 1.00 0.00 O ATOM 47 CB HIS A 3 -11.016 -6.208 0.977 1.00 0.00 C ATOM 48 CG HIS A 3 -12.492 -5.935 0.884 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.092 -4.880 1.553 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.504 -6.576 0.212 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.407 -4.916 1.271 1.00 0.00 C ATOM 52 NE2 HIS A 3 -14.712 -5.932 0.458 1.00 0.00 N ATOM 0 H HIS A 3 -11.308 -6.876 -1.382 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.593 -4.448 -0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -10.831 -7.281 0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.633 -5.865 1.938 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.380 -7.448 -0.413 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.128 -4.210 1.655 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.632 -6.181 0.096 1.00 0.00 H new ATOM 60 N HIS A 4 -8.214 -6.753 0.007 1.00 0.00 N ATOM 61 CA HIS A 4 -6.780 -6.925 0.227 1.00 0.00 C ATOM 62 C HIS A 4 -5.966 -6.344 -0.928 1.00 0.00 C ATOM 63 O HIS A 4 -4.968 -5.655 -0.716 1.00 0.00 O ATOM 64 CB HIS A 4 -6.453 -8.411 0.386 1.00 0.00 C ATOM 65 CG HIS A 4 -4.976 -8.576 0.618 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.309 -7.901 1.627 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.026 -9.338 -0.016 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.014 -8.267 1.573 1.00 0.00 C ATOM 69 NE2 HIS A 4 -2.789 -9.141 0.589 1.00 0.00 N ATOM 0 H HIS A 4 -8.718 -7.614 -0.207 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.513 -6.388 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.013 -8.830 1.222 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.755 -8.959 -0.507 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.211 -9.991 -0.856 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.251 -7.899 2.243 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.900 -9.572 0.335 1.00 0.00 H new ATOM 77 N ILE A 5 -6.392 -6.648 -2.149 1.00 0.00 N ATOM 78 CA ILE A 5 -5.691 -6.177 -3.340 1.00 0.00 C ATOM 79 C ILE A 5 -5.731 -4.652 -3.450 1.00 0.00 C ATOM 80 O ILE A 5 -4.719 -4.018 -3.749 1.00 0.00 O ATOM 81 CB ILE A 5 -6.325 -6.795 -4.593 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.062 -8.304 -4.607 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.712 -6.168 -5.851 1.00 0.00 C ATOM 84 CD1 ILE A 5 -6.923 -8.960 -5.688 1.00 0.00 C ATOM 0 H ILE A 5 -7.217 -7.217 -2.341 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.649 -6.485 -3.257 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.398 -6.606 -4.579 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.007 -8.499 -4.799 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.293 -8.734 -3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.167 -6.611 -6.737 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.895 -5.094 -5.848 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.638 -6.353 -5.863 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.737 -10.034 -5.699 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.976 -8.776 -5.476 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.670 -8.538 -6.661 1.00 0.00 H new ATOM 96 N PHE A 6 -6.896 -4.068 -3.193 1.00 0.00 N ATOM 97 CA PHE A 6 -7.037 -2.615 -3.253 1.00 0.00 C ATOM 98 C PHE A 6 -6.245 -1.955 -2.128 1.00 0.00 C ATOM 99 O PHE A 6 -5.539 -0.970 -2.341 1.00 0.00 O ATOM 100 CB PHE A 6 -8.514 -2.228 -3.136 1.00 0.00 C ATOM 101 CG PHE A 6 -8.667 -0.749 -3.405 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.594 -0.268 -4.718 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.881 0.140 -2.345 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.735 1.102 -4.970 1.00 0.00 C ATOM 105 CE2 PHE A 6 -9.023 1.510 -2.597 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.950 1.990 -3.909 1.00 0.00 C ATOM 0 H PHE A 6 -7.748 -4.570 -2.944 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.646 -2.269 -4.210 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.109 -2.802 -3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.887 -2.468 -2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.429 -0.954 -5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.937 -0.231 -1.332 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.678 1.474 -5.982 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.189 2.196 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.060 3.047 -4.104 1.00 0.00 H new ATOM 116 N ARG A 7 -6.383 -2.508 -0.927 1.00 0.00 N ATOM 117 CA ARG A 7 -5.693 -1.980 0.246 1.00 0.00 C ATOM 118 C ARG A 7 -4.183 -2.156 0.110 1.00 0.00 C ATOM 119 O ARG A 7 -3.410 -1.283 0.504 1.00 0.00 O ATOM 120 CB ARG A 7 -6.195 -2.707 1.500 1.00 0.00 C ATOM 121 CG ARG A 7 -5.652 -2.038 2.775 1.00 0.00 C ATOM 122 CD ARG A 7 -6.481 -0.792 3.122 1.00 0.00 C ATOM 123 NE ARG A 7 -6.166 -0.334 4.470 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.111 0.435 4.718 1.00 0.00 C ATOM 125 NH1 ARG A 7 -4.310 0.778 3.746 1.00 0.00 N ATOM 126 NH2 ARG A 7 -4.876 0.849 5.933 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.967 -3.323 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.905 -0.914 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.285 -2.701 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.882 -3.751 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.681 -2.744 3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.608 -1.759 2.631 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.275 0.002 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.544 -1.022 3.048 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.771 -0.611 5.243 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.494 0.456 2.796 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.500 1.368 3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.502 0.582 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.066 1.439 6.123 1.00 0.00 H new ATOM 140 N GLY A 8 -3.770 -3.289 -0.450 1.00 0.00 N ATOM 141 CA GLY A 8 -2.351 -3.573 -0.635 1.00 0.00 C ATOM 142 C GLY A 8 -1.668 -2.448 -1.403 1.00 0.00 C ATOM 143 O GLY A 8 -0.502 -2.137 -1.162 1.00 0.00 O ATOM 0 H GLY A 8 -4.395 -4.023 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.872 -3.700 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.231 -4.512 -1.175 1.00 0.00 H new ATOM 147 N ILE A 9 -2.403 -1.833 -2.319 1.00 0.00 N ATOM 148 CA ILE A 9 -1.857 -0.734 -3.108 1.00 0.00 C ATOM 149 C ILE A 9 -1.506 0.438 -2.195 1.00 0.00 C ATOM 150 O ILE A 9 -0.456 1.063 -2.341 1.00 0.00 O ATOM 151 CB ILE A 9 -2.878 -0.287 -4.162 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.058 -1.399 -5.197 1.00 0.00 C ATOM 153 CG2 ILE A 9 -2.377 0.980 -4.861 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.271 -1.086 -6.077 1.00 0.00 C ATOM 0 H ILE A 9 -3.371 -2.072 -2.534 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.953 -1.075 -3.612 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.831 -0.079 -3.676 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.162 -1.487 -5.812 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.196 -2.357 -4.696 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.105 1.295 -5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.246 1.774 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.423 0.775 -5.347 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.400 -1.878 -6.815 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.164 -1.020 -5.456 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.114 -0.136 -6.588 1.00 0.00 H new ATOM 166 N VAL A 10 -2.403 0.733 -1.261 1.00 0.00 N ATOM 167 CA VAL A 10 -2.198 1.839 -0.332 1.00 0.00 C ATOM 168 C VAL A 10 -0.936 1.628 0.507 1.00 0.00 C ATOM 169 O VAL A 10 -0.131 2.545 0.663 1.00 0.00 O ATOM 170 CB VAL A 10 -3.413 1.971 0.591 1.00 0.00 C ATOM 171 CG1 VAL A 10 -3.142 3.038 1.655 1.00 0.00 C ATOM 172 CG2 VAL A 10 -4.637 2.374 -0.234 1.00 0.00 C ATOM 0 H VAL A 10 -3.277 0.224 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.075 2.753 -0.913 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.599 1.015 1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.009 3.128 2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.271 2.751 2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.952 3.996 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.503 2.468 0.422 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.447 3.329 -0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.834 1.612 -0.988 1.00 0.00 H new ATOM 182 N HIS A 11 -0.763 0.420 1.038 1.00 0.00 N ATOM 183 CA HIS A 11 0.416 0.124 1.850 1.00 0.00 C ATOM 184 C HIS A 11 1.683 0.214 1.002 1.00 0.00 C ATOM 185 O HIS A 11 2.667 0.839 1.397 1.00 0.00 O ATOM 186 CB HIS A 11 0.301 -1.281 2.452 1.00 0.00 C ATOM 187 CG HIS A 11 -0.698 -1.275 3.578 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.588 -0.928 4.902 1.00 0.00 N flip ATOM 189 CD2 HIS A 11 -2.015 -1.669 3.399 1.00 0.00 C flip ATOM 190 CE1 HIS A 11 -1.814 -1.103 5.536 1.00 0.00 C flip ATOM 191 NE2 HIS A 11 -2.640 -1.550 4.584 1.00 0.00 N flip ATOM 0 H HIS A 11 -1.412 -0.359 0.924 1.00 0.00 H new ATOM 0 HA HIS A 11 0.474 0.858 2.654 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.007 -1.991 1.684 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.273 -1.610 2.819 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.264 -0.593 5.352 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.459 -2.010 2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.048 -0.918 6.574 1.00 0.00 H new ATOM 199 N VAL A 12 1.651 -0.421 -0.162 1.00 0.00 N ATOM 200 CA VAL A 12 2.802 -0.413 -1.059 1.00 0.00 C ATOM 201 C VAL A 12 3.373 1.003 -1.182 1.00 0.00 C ATOM 202 O VAL A 12 4.571 1.180 -1.384 1.00 0.00 O ATOM 203 CB VAL A 12 2.388 -0.947 -2.443 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.458 -0.601 -3.490 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.222 -2.473 -2.376 1.00 0.00 C ATOM 0 H VAL A 12 0.847 -0.945 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 12 3.576 -1.060 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 12 1.444 -0.483 -2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.152 -0.985 -4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.575 0.481 -3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.407 -1.054 -3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.929 -2.850 -3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.166 -2.929 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.453 -2.724 -1.646 1.00 0.00 H new ATOM 215 N GLY A 13 2.513 2.006 -1.049 1.00 0.00 N ATOM 216 CA GLY A 13 2.960 3.395 -1.135 1.00 0.00 C ATOM 217 C GLY A 13 3.795 3.786 0.084 1.00 0.00 C ATOM 218 O GLY A 13 4.764 4.534 -0.025 1.00 0.00 O ATOM 0 H GLY A 13 1.513 1.888 -0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.549 3.534 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.095 4.054 -1.212 1.00 0.00 H new ATOM 222 N LYS A 14 3.397 3.278 1.244 1.00 0.00 N ATOM 223 CA LYS A 14 4.097 3.585 2.492 1.00 0.00 C ATOM 224 C LYS A 14 5.542 3.071 2.470 1.00 0.00 C ATOM 225 O LYS A 14 6.456 3.772 2.902 1.00 0.00 O ATOM 226 CB LYS A 14 3.339 2.979 3.690 1.00 0.00 C ATOM 227 CG LYS A 14 2.220 3.926 4.153 1.00 0.00 C ATOM 228 CD LYS A 14 1.192 4.116 3.035 1.00 0.00 C ATOM 229 CE LYS A 14 0.033 4.968 3.552 1.00 0.00 C ATOM 230 NZ LYS A 14 -0.953 5.187 2.455 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.597 2.654 1.350 1.00 0.00 H new ATOM 0 HA LYS A 14 4.129 4.670 2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.915 2.015 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.032 2.796 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.733 3.519 5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.643 4.890 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.658 4.598 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.823 3.148 2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.449 4.472 4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.406 5.925 3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.917 5.154 2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.787 6.117 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.844 4.443 1.736 1.00 0.00 H new ATOM 244 N THR A 15 5.749 1.859 1.968 1.00 0.00 N ATOM 245 CA THR A 15 7.098 1.295 1.909 1.00 0.00 C ATOM 246 C THR A 15 7.986 2.097 0.955 1.00 0.00 C ATOM 247 O THR A 15 9.101 2.483 1.306 1.00 0.00 O ATOM 248 CB THR A 15 7.027 -0.164 1.442 1.00 0.00 C ATOM 249 OG1 THR A 15 6.125 -0.266 0.349 1.00 0.00 O ATOM 250 CG2 THR A 15 6.542 -1.053 2.590 1.00 0.00 C ATOM 0 H THR A 15 5.015 1.254 1.601 1.00 0.00 H new ATOM 0 HA THR A 15 7.534 1.342 2.907 1.00 0.00 H new ATOM 0 HB THR A 15 8.019 -0.491 1.130 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.080 -1.198 0.048 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.493 -2.088 2.253 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.235 -0.976 3.428 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.551 -0.728 2.908 1.00 0.00 H new ATOM 258 N ILE A 16 7.474 2.352 -0.244 1.00 0.00 N ATOM 259 CA ILE A 16 8.225 3.124 -1.232 1.00 0.00 C ATOM 260 C ILE A 16 8.360 4.576 -0.767 1.00 0.00 C ATOM 261 O ILE A 16 9.444 5.159 -0.834 1.00 0.00 O ATOM 262 CB ILE A 16 7.529 3.039 -2.610 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.881 1.705 -3.295 1.00 0.00 C ATOM 264 CG2 ILE A 16 7.982 4.199 -3.509 1.00 0.00 C ATOM 265 CD1 ILE A 16 7.702 0.532 -2.325 1.00 0.00 C ATOM 0 H ILE A 16 6.554 2.041 -0.555 1.00 0.00 H new ATOM 0 HA ILE A 16 9.227 2.706 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 16 6.452 3.101 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.245 1.561 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.911 1.734 -3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.484 4.126 -4.476 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.723 5.147 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.061 4.148 -3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.956 -0.400 -2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.357 0.668 -1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.666 0.492 -1.990 1.00 0.00 H new ATOM 277 N HIS A 17 7.256 5.159 -0.313 1.00 0.00 N ATOM 278 CA HIS A 17 7.271 6.547 0.137 1.00 0.00 C ATOM 279 C HIS A 17 8.294 6.745 1.251 1.00 0.00 C ATOM 280 O HIS A 17 9.065 7.703 1.231 1.00 0.00 O ATOM 281 CB HIS A 17 5.884 6.959 0.637 1.00 0.00 C ATOM 282 CG HIS A 17 5.911 8.402 1.059 1.00 0.00 C ATOM 283 ND1 HIS A 17 6.202 8.789 2.357 1.00 0.00 N ATOM 284 CD2 HIS A 17 5.683 9.563 0.363 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.141 10.133 2.404 1.00 0.00 C ATOM 286 NE2 HIS A 17 5.829 10.654 1.214 1.00 0.00 N ATOM 0 H HIS A 17 6.348 4.699 -0.247 1.00 0.00 H new ATOM 0 HA HIS A 17 7.549 7.173 -0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.144 6.813 -0.150 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.586 6.329 1.475 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.429 9.621 -0.685 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.322 10.718 3.294 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.721 11.641 0.979 1.00 0.00 H new ATOM 294 N ARG A 18 8.302 5.837 2.221 1.00 0.00 N ATOM 295 CA ARG A 18 9.243 5.935 3.331 1.00 0.00 C ATOM 296 C ARG A 18 10.679 5.867 2.819 1.00 0.00 C ATOM 297 O ARG A 18 11.542 6.628 3.259 1.00 0.00 O ATOM 298 CB ARG A 18 8.996 4.799 4.327 1.00 0.00 C ATOM 299 CG ARG A 18 9.927 4.958 5.531 1.00 0.00 C ATOM 300 CD ARG A 18 9.612 3.875 6.563 1.00 0.00 C ATOM 301 NE ARG A 18 9.909 2.556 6.018 1.00 0.00 N ATOM 302 CZ ARG A 18 9.612 1.449 6.692 1.00 0.00 C ATOM 303 NH1 ARG A 18 9.049 1.533 7.867 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.881 0.281 6.179 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.675 5.033 2.262 1.00 0.00 H new ATOM 0 HA ARG A 18 9.092 6.892 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.957 4.809 4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.169 3.836 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.967 4.882 5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.801 5.946 5.974 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.198 4.043 7.467 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.562 3.930 6.849 1.00 0.00 H new ATOM 0 HE ARG A 18 10.353 2.481 5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.837 2.447 8.267 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.821 0.684 8.385 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.319 0.216 5.260 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.653 -0.568 6.696 1.00 0.00 H new ATOM 318 N LEU A 19 10.930 4.948 1.892 1.00 0.00 N ATOM 319 CA LEU A 19 12.267 4.787 1.332 1.00 0.00 C ATOM 320 C LEU A 19 12.709 6.063 0.620 1.00 0.00 C ATOM 321 O LEU A 19 13.850 6.503 0.767 1.00 0.00 O ATOM 322 CB LEU A 19 12.280 3.607 0.350 1.00 0.00 C ATOM 323 CG LEU A 19 13.670 3.443 -0.288 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.739 3.258 0.800 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.653 2.216 -1.204 1.00 0.00 C ATOM 0 H LEU A 19 10.231 4.308 1.515 1.00 0.00 H new ATOM 0 HA LEU A 19 12.964 4.587 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 19 12.004 2.691 0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.534 3.768 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 19 13.910 4.337 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.717 3.143 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.749 4.131 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.511 2.368 1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.634 2.090 -1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.409 1.329 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.904 2.354 -1.984 1.00 0.00 H new ATOM 337 N VAL A 20 11.799 6.655 -0.148 1.00 0.00 N ATOM 338 CA VAL A 20 12.112 7.883 -0.872 1.00 0.00 C ATOM 339 C VAL A 20 12.457 8.998 0.112 1.00 0.00 C ATOM 340 O VAL A 20 13.428 9.730 -0.080 1.00 0.00 O ATOM 341 CB VAL A 20 10.916 8.301 -1.735 1.00 0.00 C ATOM 342 CG1 VAL A 20 11.191 9.667 -2.372 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.698 7.260 -2.838 1.00 0.00 C ATOM 0 H VAL A 20 10.849 6.309 -0.284 1.00 0.00 H new ATOM 0 HA VAL A 20 12.971 7.702 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 20 10.025 8.367 -1.111 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.339 9.961 -2.985 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.348 10.409 -1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 20 12.082 9.605 -2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.848 7.555 -3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.591 7.196 -3.460 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.500 6.288 -2.387 1.00 0.00 H new ATOM 353 N THR A 21 11.659 9.114 1.167 1.00 0.00 N ATOM 354 CA THR A 21 11.887 10.134 2.184 1.00 0.00 C ATOM 355 C THR A 21 13.125 9.787 3.009 1.00 0.00 C ATOM 356 O THR A 21 13.478 10.498 3.950 1.00 0.00 O ATOM 357 CB THR A 21 10.664 10.240 3.102 1.00 0.00 C ATOM 358 OG1 THR A 21 9.516 10.537 2.320 1.00 0.00 O ATOM 359 CG2 THR A 21 10.876 11.353 4.139 1.00 0.00 C ATOM 0 H THR A 21 10.851 8.516 1.340 1.00 0.00 H new ATOM 0 HA THR A 21 12.048 11.092 1.690 1.00 0.00 H new ATOM 0 HB THR A 21 10.524 9.292 3.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.207 9.723 1.870 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.001 11.419 4.786 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.756 11.126 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.022 12.304 3.627 1.00 0.00 H new