USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 165 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 Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 7 8.383 -11.489 -11.714 1.00 0.00 N ATOM 2 CA ALA A 7 9.058 -10.469 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 9.440 -9.310 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 9.171 -9.332 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 8.144 -9.997 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 9.967 -10.880 -12.931 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.653 -9.230 -14.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.897 -10.840 -14.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.228 -9.584 -13.195 1.00 0.00 H new ATOM 10 N ILE A 8 10.071 -8.301 -12.178 1.00 0.00 N ATOM 11 CA ILE A 8 10.504 -7.116 -11.446 1.00 0.00 C ATOM 12 C ILE A 8 9.348 -6.522 -10.661 1.00 0.00 C ATOM 13 O ILE A 8 9.510 -6.105 -9.517 1.00 0.00 O ATOM 14 CB ILE A 8 11.037 -6.029 -12.397 1.00 0.00 C ATOM 15 CG1 ILE A 8 12.342 -6.486 -13.052 1.00 0.00 C ATOM 16 CG2 ILE A 8 11.306 -4.740 -11.635 1.00 0.00 C ATOM 17 CD1 ILE A 8 12.806 -5.591 -14.180 1.00 0.00 C ATOM 0 H ILE A 8 10.295 -8.281 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 11.300 -7.434 -10.773 1.00 0.00 H new ATOM 0 HB ILE A 8 10.280 -5.855 -13.162 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.122 -6.531 -12.292 1.00 0.00 H new ATOM 0 HG13 ILE A 8 12.210 -7.498 -13.435 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.682 -3.983 -12.323 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.381 -4.388 -11.178 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.048 -4.925 -10.858 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.736 -5.980 -14.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.045 -5.565 -14.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.971 -4.583 -13.800 1.00 0.00 H new ATOM 29 N VAL A 9 8.180 -6.491 -11.295 1.00 0.00 N ATOM 30 CA VAL A 9 6.973 -5.952 -10.679 1.00 0.00 C ATOM 31 C VAL A 9 6.572 -6.787 -9.477 1.00 0.00 C ATOM 32 O VAL A 9 6.255 -6.253 -8.417 1.00 0.00 O ATOM 33 CB VAL A 9 5.791 -5.944 -11.666 1.00 0.00 C ATOM 34 CG1 VAL A 9 4.501 -5.576 -10.949 1.00 0.00 C ATOM 35 CG2 VAL A 9 6.030 -4.932 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 8.044 -6.837 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 7.201 -4.930 -10.376 1.00 0.00 H new ATOM 0 HB VAL A 9 5.706 -6.944 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.676 -5.575 -11.662 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.301 -6.304 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.600 -4.584 -10.508 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.185 -4.940 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.137 -3.937 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 6.940 -5.193 -13.316 1.00 0.00 H new ATOM 45 N ALA A 10 6.592 -8.101 -9.659 1.00 0.00 N ATOM 46 CA ALA A 10 6.234 -9.039 -8.603 1.00 0.00 C ATOM 47 C ALA A 10 7.098 -8.817 -7.378 1.00 0.00 C ATOM 48 O ALA A 10 6.598 -8.752 -6.258 1.00 0.00 O ATOM 49 CB ALA A 10 6.430 -10.471 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 6.856 -8.545 -10.539 1.00 0.00 H new ATOM 0 HA ALA A 10 5.187 -8.871 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.158 -11.160 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.798 -10.656 -9.946 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.474 -10.625 -9.349 1.00 0.00 H new ATOM 55 N LEU A 11 8.386 -8.704 -7.604 1.00 0.00 N ATOM 56 CA LEU A 11 9.348 -8.488 -6.533 1.00 0.00 C ATOM 57 C LEU A 11 9.042 -7.205 -5.796 1.00 0.00 C ATOM 58 O LEU A 11 8.978 -7.186 -4.569 1.00 0.00 O ATOM 59 CB LEU A 11 10.767 -8.394 -7.098 1.00 0.00 C ATOM 60 CG LEU A 11 11.379 -9.698 -7.614 1.00 0.00 C ATOM 61 CD1 LEU A 11 12.731 -9.438 -8.260 1.00 0.00 C ATOM 62 CD2 LEU A 11 11.578 -10.685 -6.474 1.00 0.00 C ATOM 0 H LEU A 11 8.803 -8.758 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 9.277 -9.333 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.763 -7.671 -7.914 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.419 -7.994 -6.321 1.00 0.00 H new ATOM 0 HG LEU A 11 10.690 -10.114 -8.349 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.149 -10.378 -8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.608 -8.751 -9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.406 -8.998 -7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.014 -11.606 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.247 -10.252 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.616 -10.906 -6.012 1.00 0.00 H new ATOM 74 N VAL A 12 8.855 -6.150 -6.536 1.00 0.00 N ATOM 75 CA VAL A 12 8.554 -4.846 -5.977 1.00 0.00 C ATOM 76 C VAL A 12 7.327 -4.913 -5.096 1.00 0.00 C ATOM 77 O VAL A 12 7.323 -4.408 -3.976 1.00 0.00 O ATOM 78 CB VAL A 12 8.285 -3.807 -7.081 1.00 0.00 C ATOM 79 CG1 VAL A 12 7.772 -2.509 -6.477 1.00 0.00 C ATOM 80 CG2 VAL A 12 9.560 -3.507 -7.853 1.00 0.00 C ATOM 0 H VAL A 12 8.906 -6.162 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 9.425 -4.545 -5.395 1.00 0.00 H new ATOM 0 HB VAL A 12 7.535 -4.224 -7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.587 -1.786 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.844 -2.700 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.516 -2.109 -5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.351 -2.771 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 10.313 -3.112 -7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.931 -4.423 -8.313 1.00 0.00 H new ATOM 90 N VAL A 13 6.289 -5.544 -5.620 1.00 0.00 N ATOM 91 CA VAL A 13 5.037 -5.694 -4.901 1.00 0.00 C ATOM 92 C VAL A 13 5.256 -6.419 -3.587 1.00 0.00 C ATOM 93 O VAL A 13 4.903 -5.918 -2.522 1.00 0.00 O ATOM 94 CB VAL A 13 4.010 -6.501 -5.718 1.00 0.00 C ATOM 95 CG1 VAL A 13 2.775 -6.794 -4.880 1.00 0.00 C ATOM 96 CG2 VAL A 13 3.580 -5.721 -6.951 1.00 0.00 C ATOM 0 H VAL A 13 6.291 -5.964 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 13 4.656 -4.688 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 4.484 -7.436 -6.018 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.060 -7.365 -5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.060 -7.372 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.318 -5.856 -4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.854 -6.306 -7.517 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.127 -4.778 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.450 -5.520 -7.576 1.00 0.00 H new ATOM 106 N ALA A 14 5.841 -7.596 -3.682 1.00 0.00 N ATOM 107 CA ALA A 14 6.122 -8.416 -2.512 1.00 0.00 C ATOM 108 C ALA A 14 7.203 -7.788 -1.665 1.00 0.00 C ATOM 109 O ALA A 14 7.046 -7.623 -0.457 1.00 0.00 O ATOM 110 CB ALA A 14 6.589 -9.800 -2.935 1.00 0.00 C ATOM 0 H ALA A 14 6.135 -8.013 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 14 5.201 -8.492 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.795 -10.401 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.811 -10.281 -3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.496 -9.711 -3.532 1.00 0.00 H new ATOM 116 N ILE A 15 8.298 -7.442 -2.317 1.00 0.00 N ATOM 117 CA ILE A 15 9.426 -6.827 -1.646 1.00 0.00 C ATOM 118 C ILE A 15 8.986 -5.609 -0.873 1.00 0.00 C ATOM 119 O ILE A 15 9.381 -5.408 0.273 1.00 0.00 O ATOM 120 CB ILE A 15 10.506 -6.383 -2.650 1.00 0.00 C ATOM 121 CG1 ILE A 15 11.159 -7.602 -3.305 1.00 0.00 C ATOM 122 CG2 ILE A 15 11.588 -5.577 -1.947 1.00 0.00 C ATOM 123 CD1 ILE A 15 12.053 -7.260 -4.477 1.00 0.00 C ATOM 0 H ILE A 15 8.429 -7.579 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 9.838 -7.578 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 10.023 -5.768 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.745 -8.135 -2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.378 -8.283 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 15 12.343 -5.272 -2.672 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.144 -4.692 -1.491 1.00 0.00 H new ATOM 0 HG23 ILE A 15 12.053 -6.189 -1.174 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.479 -8.175 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 15 11.468 -6.755 -5.246 1.00 0.00 H new ATOM 0 HD13 ILE A 15 12.856 -6.604 -4.142 1.00 0.00 H new ATOM 135 N ILE A 16 8.165 -4.801 -1.517 1.00 0.00 N ATOM 136 CA ILE A 16 7.654 -3.588 -0.912 1.00 0.00 C ATOM 137 C ILE A 16 6.649 -3.915 0.171 1.00 0.00 C ATOM 138 O ILE A 16 6.579 -3.238 1.194 1.00 0.00 O ATOM 139 CB ILE A 16 6.954 -2.691 -1.950 1.00 0.00 C ATOM 140 CG1 ILE A 16 7.969 -2.154 -2.961 1.00 0.00 C ATOM 141 CG2 ILE A 16 6.282 -1.510 -1.267 1.00 0.00 C ATOM 142 CD1 ILE A 16 7.338 -1.468 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 7.836 -4.966 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 8.511 -3.061 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 16 6.205 -3.295 -2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.632 -1.451 -2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.588 -2.979 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.793 -0.887 -2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.540 -1.875 -0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.031 -0.921 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.120 -1.114 -4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.697 -2.174 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.742 -0.621 -3.812 1.00 0.00 H new ATOM 154 N ILE A 17 5.879 -4.956 -0.072 1.00 0.00 N ATOM 155 CA ILE A 17 4.865 -5.398 0.868 1.00 0.00 C ATOM 156 C ILE A 17 5.499 -5.941 2.132 1.00 0.00 C ATOM 157 O ILE A 17 5.092 -5.600 3.240 1.00 0.00 O ATOM 158 CB ILE A 17 3.988 -6.513 0.269 1.00 0.00 C ATOM 159 CG1 ILE A 17 3.151 -5.968 -0.891 1.00 0.00 C ATOM 160 CG2 ILE A 17 3.044 -7.072 1.323 1.00 0.00 C ATOM 161 CD1 ILE A 17 2.448 -7.041 -1.693 1.00 0.00 C ATOM 0 H ILE A 17 5.936 -5.518 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 17 4.251 -4.526 1.094 1.00 0.00 H new ATOM 0 HB ILE A 17 4.649 -7.302 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.407 -5.276 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.798 -5.395 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.432 -7.859 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.624 -7.483 2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.399 -6.275 1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.875 -6.578 -2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.187 -7.720 -2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.775 -7.599 -1.042 1.00 0.00 H new ATOM 173 N ALA A 18 6.487 -6.777 1.949 1.00 0.00 N ATOM 174 CA ALA A 18 7.198 -7.385 3.061 1.00 0.00 C ATOM 175 C ALA A 18 7.967 -6.348 3.836 1.00 0.00 C ATOM 176 O ALA A 18 7.789 -6.199 5.042 1.00 0.00 O ATOM 177 CB ALA A 18 8.181 -8.429 2.554 1.00 0.00 C ATOM 0 H ALA A 18 6.827 -7.060 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 6.457 -7.852 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.706 -8.875 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.640 -9.205 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.902 -7.956 1.888 1.00 0.00 H new ATOM 183 N ILE A 19 8.819 -5.639 3.132 1.00 0.00 N ATOM 184 CA ILE A 19 9.632 -4.605 3.731 1.00 0.00 C ATOM 185 C ILE A 19 8.780 -3.646 4.517 1.00 0.00 C ATOM 186 O ILE A 19 9.081 -3.320 5.663 1.00 0.00 O ATOM 187 CB ILE A 19 10.390 -3.794 2.664 1.00 0.00 C ATOM 188 CG1 ILE A 19 11.439 -4.669 1.975 1.00 0.00 C ATOM 189 CG2 ILE A 19 11.096 -2.606 3.299 1.00 0.00 C ATOM 190 CD1 ILE A 19 12.059 -4.031 0.751 1.00 0.00 C ATOM 0 H ILE A 19 8.968 -5.762 2.130 1.00 0.00 H new ATOM 0 HA ILE A 19 10.344 -5.107 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 9.662 -3.442 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.228 -4.904 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.978 -5.614 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.626 -2.044 2.530 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.361 -1.960 3.778 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.807 -2.961 4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.792 -4.711 0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.281 -3.821 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.551 -3.101 1.035 1.00 0.00 H new ATOM 202 N VAL A 20 7.716 -3.201 3.884 1.00 0.00 N ATOM 203 CA VAL A 20 6.798 -2.275 4.501 1.00 0.00 C ATOM 204 C VAL A 20 6.148 -2.891 5.718 1.00 0.00 C ATOM 205 O VAL A 20 6.068 -2.272 6.776 1.00 0.00 O ATOM 206 CB VAL A 20 5.676 -1.861 3.530 1.00 0.00 C ATOM 207 CG1 VAL A 20 4.613 -1.054 4.259 1.00 0.00 C ATOM 208 CG2 VAL A 20 6.236 -1.009 2.401 1.00 0.00 C ATOM 0 H VAL A 20 7.466 -3.470 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 7.383 -1.400 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 5.236 -2.771 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.828 -0.770 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.184 -1.657 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.064 -0.157 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.430 -0.726 1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.694 -0.111 2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.986 -1.579 1.853 1.00 0.00 H new ATOM 218 N VAL A 21 5.691 -4.107 5.549 1.00 0.00 N ATOM 219 CA VAL A 21 5.042 -4.835 6.620 1.00 0.00 C ATOM 220 C VAL A 21 6.009 -5.140 7.734 1.00 0.00 C ATOM 221 O VAL A 21 5.786 -4.779 8.887 1.00 0.00 O ATOM 222 CB VAL A 21 4.467 -6.175 6.124 1.00 0.00 C ATOM 223 CG1 VAL A 21 3.923 -6.985 7.291 1.00 0.00 C ATOM 224 CG2 VAL A 21 3.336 -5.936 5.136 1.00 0.00 C ATOM 0 H VAL A 21 5.756 -4.621 4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 4.237 -4.195 6.981 1.00 0.00 H new ATOM 0 HB VAL A 21 5.274 -6.723 5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.521 -7.929 6.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.726 -7.185 8.001 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.132 -6.422 7.787 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.942 -6.894 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.542 -5.369 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.712 -5.374 4.281 1.00 0.00 H new ATOM 234 N TRP A 22 7.074 -5.803 7.369 1.00 0.00 N ATOM 235 CA TRP A 22 8.096 -6.172 8.319 1.00 0.00 C ATOM 236 C TRP A 22 8.556 -4.980 9.102 1.00 0.00 C ATOM 237 O TRP A 22 8.904 -5.082 10.276 1.00 0.00 O ATOM 238 CB TRP A 22 9.308 -6.766 7.599 1.00 0.00 C ATOM 239 CG TRP A 22 10.404 -7.197 8.524 1.00 0.00 C ATOM 240 CD1 TRP A 22 10.506 -8.392 9.174 1.00 0.00 C ATOM 241 CD2 TRP A 22 11.556 -6.433 8.903 1.00 0.00 C ATOM 242 NE1 TRP A 22 11.650 -8.423 9.935 1.00 0.00 N ATOM 243 CE2 TRP A 22 12.312 -7.230 9.786 1.00 0.00 C ATOM 244 CE3 TRP A 22 12.022 -5.155 8.584 1.00 0.00 C ATOM 245 CZ2 TRP A 22 13.508 -6.790 10.352 1.00 0.00 C ATOM 246 CZ3 TRP A 22 13.208 -4.723 9.147 1.00 0.00 C ATOM 247 CH2 TRP A 22 13.939 -5.535 10.021 1.00 0.00 C ATOM 0 H TRP A 22 7.259 -6.102 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 7.661 -6.909 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 8.985 -7.623 7.008 1.00 0.00 H new ATOM 0 HB3 TRP A 22 9.703 -6.028 6.901 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.791 -9.198 9.101 1.00 0.00 H new ATOM 0 HE1 TRP A 22 11.957 -9.204 10.515 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.467 -4.518 7.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 14.073 -7.417 11.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 13.579 -3.737 8.907 1.00 0.00 H new ATOM 0 HH2 TRP A 22 14.861 -5.164 10.442 1.00 0.00 H new ATOM 258 N SER A 23 8.552 -3.853 8.435 1.00 0.00 N ATOM 259 CA SER A 23 8.966 -2.619 9.045 1.00 0.00 C ATOM 260 C SER A 23 7.974 -2.176 10.085 1.00 0.00 C ATOM 261 O SER A 23 8.344 -1.738 11.172 1.00 0.00 O ATOM 262 CB SER A 23 9.082 -1.514 7.993 1.00 0.00 C ATOM 263 OG SER A 23 9.479 -0.288 8.583 1.00 0.00 O ATOM 0 H SER A 23 8.263 -3.767 7.460 1.00 0.00 H new ATOM 0 HA SER A 23 9.935 -2.795 9.512 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.806 -1.806 7.232 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.124 -1.385 7.489 1.00 0.00 H new ATOM 0 HG SER A 23 9.547 0.402 7.890 1.00 0.00 H new ATOM 269 N ILE A 24 6.722 -2.296 9.736 1.00 0.00 N ATOM 270 CA ILE A 24 5.652 -1.914 10.623 1.00 0.00 C ATOM 271 C ILE A 24 5.770 -2.608 11.961 1.00 0.00 C ATOM 272 O ILE A 24 5.645 -1.983 13.012 1.00 0.00 O ATOM 273 CB ILE A 24 4.275 -2.276 10.036 1.00 0.00 C ATOM 274 CG1 ILE A 24 3.984 -1.428 8.796 1.00 0.00 C ATOM 275 CG2 ILE A 24 3.178 -2.028 11.059 1.00 0.00 C ATOM 276 CD1 ILE A 24 2.772 -1.884 8.015 1.00 0.00 C ATOM 0 H ILE A 24 6.414 -2.659 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 5.735 -0.834 10.749 1.00 0.00 H new ATOM 0 HB ILE A 24 4.295 -3.332 9.766 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.839 -0.392 9.102 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.855 -1.448 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.212 -2.289 10.627 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.358 -2.641 11.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.176 -0.976 11.342 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.630 -1.235 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.921 -2.910 7.677 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.889 -1.837 8.653 1.00 0.00 H new ATOM 288 N VAL A 25 6.008 -3.879 11.904 1.00 0.00 N ATOM 289 CA VAL A 25 6.148 -4.685 13.101 1.00 0.00 C ATOM 290 C VAL A 25 6.424 -6.132 12.719 1.00 0.00 C ATOM 291 O VAL A 25 6.495 -6.461 11.537 1.00 0.00 O ATOM 292 CB VAL A 25 4.876 -4.578 13.937 1.00 0.00 C ATOM 293 CG1 VAL A 25 5.030 -5.411 15.207 1.00 0.00 C ATOM 294 CG2 VAL A 25 4.635 -3.119 14.313 1.00 0.00 C ATOM 0 H VAL A 25 6.113 -4.399 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 6.987 -4.321 13.694 1.00 0.00 H new ATOM 0 HB VAL A 25 4.030 -4.949 13.359 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.122 -5.335 15.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.202 -6.454 14.940 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.877 -5.040 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.726 -3.042 14.910 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.481 -2.748 14.891 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.525 -2.523 13.407 1.00 0.00 H new