USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0145) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 2.954 17.070 7.315 1.00 0.00 N ATOM 26 CA LYS A 2 3.322 15.635 7.335 1.00 0.00 C ATOM 27 C LYS A 2 2.203 14.704 6.847 1.00 0.00 C ATOM 28 O LYS A 2 2.477 13.748 6.130 1.00 0.00 O ATOM 29 CB LYS A 2 3.880 15.245 8.719 1.00 0.00 C ATOM 30 CG LYS A 2 2.864 15.267 9.880 1.00 0.00 C ATOM 31 CD LYS A 2 3.520 15.671 11.214 1.00 0.00 C ATOM 32 CE LYS A 2 3.733 17.192 11.313 1.00 0.00 C ATOM 33 NZ LYS A 2 2.516 17.900 11.804 1.00 0.00 N ATOM 0 HA LYS A 2 4.118 15.494 6.603 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.304 14.243 8.650 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.699 15.921 8.964 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.060 15.965 9.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.410 14.281 9.983 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.894 15.338 12.042 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.479 15.163 11.315 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.567 17.398 11.984 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.009 17.583 10.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.705 18.921 11.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.726 17.726 11.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.267 17.547 12.750 1.00 0.00 H new ATOM 47 N LYS A 3 0.940 15.032 7.141 1.00 0.00 N ATOM 48 CA LYS A 3 -0.268 14.309 6.686 1.00 0.00 C ATOM 49 C LYS A 3 -0.333 14.152 5.161 1.00 0.00 C ATOM 50 O LYS A 3 -0.566 13.049 4.667 1.00 0.00 O ATOM 51 CB LYS A 3 -1.523 15.005 7.244 1.00 0.00 C ATOM 52 CG LYS A 3 -1.584 14.897 8.781 1.00 0.00 C ATOM 53 CD LYS A 3 -2.925 14.345 9.293 1.00 0.00 C ATOM 54 CE LYS A 3 -2.816 13.917 10.764 1.00 0.00 C ATOM 55 NZ LYS A 3 -2.110 12.614 10.916 1.00 0.00 N ATOM 0 H LYS A 3 0.715 15.838 7.724 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.218 13.293 7.078 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.521 16.055 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.415 14.554 6.809 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.776 14.252 9.126 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.413 15.882 9.216 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.700 15.105 9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.229 13.494 8.684 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.285 14.685 11.326 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.815 13.840 11.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.133 12.321 11.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.582 11.894 10.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.122 12.716 10.608 1.00 0.00 H new ATOM 69 N LEU A 4 -0.071 15.230 4.419 1.00 0.00 N ATOM 70 CA LEU A 4 0.010 15.216 2.951 1.00 0.00 C ATOM 71 C LEU A 4 1.167 14.338 2.450 1.00 0.00 C ATOM 72 O LEU A 4 0.969 13.530 1.543 1.00 0.00 O ATOM 73 CB LEU A 4 0.146 16.658 2.410 1.00 0.00 C ATOM 74 CG LEU A 4 -1.150 17.310 1.892 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.702 16.590 0.659 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.241 17.392 2.961 1.00 0.00 C ATOM 0 H LEU A 4 0.094 16.152 4.824 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.914 14.780 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.553 17.285 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.876 16.654 1.600 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.869 18.326 1.614 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.616 17.084 0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.963 16.621 -0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.921 15.552 0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.130 17.860 2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.489 16.388 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.883 17.986 3.802 1.00 0.00 H new ATOM 88 N PHE A 5 2.357 14.452 3.049 1.00 0.00 N ATOM 89 CA PHE A 5 3.503 13.602 2.702 1.00 0.00 C ATOM 90 C PHE A 5 3.183 12.110 2.888 1.00 0.00 C ATOM 91 O PHE A 5 3.374 11.318 1.963 1.00 0.00 O ATOM 92 CB PHE A 5 4.740 14.016 3.509 1.00 0.00 C ATOM 93 CG PHE A 5 5.987 13.255 3.102 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.753 13.698 2.007 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.361 12.080 3.785 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.890 12.977 1.601 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.499 11.360 3.380 1.00 0.00 C ATOM 98 CZ PHE A 5 8.263 11.808 2.288 1.00 0.00 C ATOM 0 H PHE A 5 2.553 15.132 3.784 1.00 0.00 H new ATOM 0 HA PHE A 5 3.721 13.748 1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.913 15.084 3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.549 13.851 4.569 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.466 14.594 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.772 11.732 4.621 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.477 13.321 0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.786 10.463 3.908 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.136 11.254 1.977 1.00 0.00 H new ATOM 108 N ILE A 6 2.644 11.737 4.056 1.00 0.00 N ATOM 109 CA ILE A 6 2.213 10.371 4.394 1.00 0.00 C ATOM 110 C ILE A 6 1.156 9.867 3.395 1.00 0.00 C ATOM 111 O ILE A 6 1.205 8.700 3.014 1.00 0.00 O ATOM 112 CB ILE A 6 1.733 10.283 5.864 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.858 10.664 6.860 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.253 8.859 6.208 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.315 11.154 8.210 1.00 0.00 C ATOM 0 H ILE A 6 2.490 12.398 4.818 1.00 0.00 H new ATOM 0 HA ILE A 6 3.073 9.707 4.308 1.00 0.00 H new ATOM 0 HB ILE A 6 0.909 10.990 5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.500 9.799 7.024 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.479 11.443 6.419 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.922 8.827 7.246 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.424 8.587 5.554 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.073 8.155 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.147 11.406 8.867 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.695 12.037 8.054 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.716 10.367 8.669 1.00 0.00 H new ATOM 127 N MET A 7 0.235 10.714 2.915 1.00 0.00 N ATOM 128 CA MET A 7 -0.736 10.325 1.878 1.00 0.00 C ATOM 129 C MET A 7 -0.050 9.925 0.558 1.00 0.00 C ATOM 130 O MET A 7 -0.415 8.907 -0.036 1.00 0.00 O ATOM 131 CB MET A 7 -1.768 11.441 1.619 1.00 0.00 C ATOM 132 CG MET A 7 -3.025 11.274 2.476 1.00 0.00 C ATOM 133 SD MET A 7 -4.458 12.200 1.856 1.00 0.00 S ATOM 134 CE MET A 7 -5.793 11.288 2.683 1.00 0.00 C ATOM 0 H MET A 7 0.141 11.680 3.230 1.00 0.00 H new ATOM 0 HA MET A 7 -1.259 9.450 2.264 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.314 12.410 1.828 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.046 11.440 0.565 1.00 0.00 H new ATOM 0 HG2 MET A 7 -3.282 10.216 2.527 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.806 11.598 3.493 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.754 11.725 2.413 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.768 10.244 2.370 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.659 11.346 3.763 1.00 0.00 H new ATOM 144 N ILE A 8 0.949 10.692 0.101 1.00 0.00 N ATOM 145 CA ILE A 8 1.684 10.431 -1.153 1.00 0.00 C ATOM 146 C ILE A 8 2.481 9.119 -1.054 1.00 0.00 C ATOM 147 O ILE A 8 2.320 8.225 -1.889 1.00 0.00 O ATOM 148 CB ILE A 8 2.607 11.626 -1.512 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.795 12.928 -1.706 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.403 11.334 -2.800 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.644 14.204 -1.611 1.00 0.00 C ATOM 0 H ILE A 8 1.277 11.522 0.595 1.00 0.00 H new ATOM 0 HA ILE A 8 0.958 10.320 -1.958 1.00 0.00 H new ATOM 0 HB ILE A 8 3.297 11.760 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.306 12.899 -2.680 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.007 12.970 -0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.043 12.185 -3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.018 10.446 -2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.711 11.164 -3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.007 15.076 -1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.112 14.257 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.416 14.185 -2.380 1.00 0.00 H new ATOM 163 N VAL A 9 3.318 8.978 -0.020 1.00 0.00 N ATOM 164 CA VAL A 9 4.170 7.783 0.186 1.00 0.00 C ATOM 165 C VAL A 9 3.382 6.544 0.629 1.00 0.00 C ATOM 166 O VAL A 9 3.767 5.420 0.306 1.00 0.00 O ATOM 167 CB VAL A 9 5.330 8.059 1.166 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.223 9.188 0.638 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.867 8.368 2.590 1.00 0.00 C ATOM 0 H VAL A 9 3.430 9.687 0.704 1.00 0.00 H new ATOM 0 HA VAL A 9 4.591 7.561 -0.795 1.00 0.00 H new ATOM 0 HB VAL A 9 5.904 7.134 1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.035 9.369 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.637 8.902 -0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.632 10.097 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.735 8.551 3.223 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.231 9.253 2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.305 7.520 2.982 1.00 0.00 H new ATOM 179 N GLY A 10 2.249 6.730 1.312 1.00 0.00 N ATOM 180 CA GLY A 10 1.361 5.669 1.793 1.00 0.00 C ATOM 181 C GLY A 10 0.743 4.849 0.661 1.00 0.00 C ATOM 182 O GLY A 10 0.680 3.624 0.760 1.00 0.00 O ATOM 0 H GLY A 10 1.912 7.662 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.921 5.005 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.564 6.112 2.390 1.00 0.00 H new ATOM 186 N GLY A 11 0.330 5.499 -0.434 1.00 0.00 N ATOM 187 CA GLY A 11 -0.181 4.814 -1.629 1.00 0.00 C ATOM 188 C GLY A 11 0.886 3.932 -2.295 1.00 0.00 C ATOM 189 O GLY A 11 0.586 2.830 -2.759 1.00 0.00 O ATOM 0 H GLY A 11 0.340 6.516 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.038 4.199 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.537 5.554 -2.346 1.00 0.00 H new ATOM 193 N LEU A 12 2.143 4.395 -2.300 1.00 0.00 N ATOM 194 CA LEU A 12 3.317 3.667 -2.788 1.00 0.00 C ATOM 195 C LEU A 12 3.618 2.416 -1.945 1.00 0.00 C ATOM 196 O LEU A 12 3.651 1.303 -2.469 1.00 0.00 O ATOM 197 CB LEU A 12 4.532 4.625 -2.820 1.00 0.00 C ATOM 198 CG LEU A 12 5.207 4.760 -4.192 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.727 3.417 -4.709 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.262 5.396 -5.213 1.00 0.00 C ATOM 0 H LEU A 12 2.377 5.324 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 12 3.107 3.312 -3.797 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.208 5.612 -2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.272 4.276 -2.099 1.00 0.00 H new ATOM 0 HG LEU A 12 6.066 5.418 -4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.197 3.559 -5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.459 3.016 -4.008 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.896 2.718 -4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.768 5.479 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.373 4.775 -5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.971 6.389 -4.870 1.00 0.00 H new ATOM 278 N ILE A 17 1.105 -4.391 0.657 1.00 0.00 N ATOM 279 CA ILE A 17 -0.074 -4.960 1.328 1.00 0.00 C ATOM 280 C ILE A 17 -1.072 -5.479 0.284 1.00 0.00 C ATOM 281 O ILE A 17 -1.525 -6.622 0.364 1.00 0.00 O ATOM 282 CB ILE A 17 -0.734 -3.933 2.282 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.289 -3.367 3.299 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.914 -4.612 3.008 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.250 -2.202 4.138 1.00 0.00 C ATOM 0 HA ILE A 17 0.250 -5.800 1.943 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.101 -3.089 1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.604 -4.168 3.967 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.176 -3.034 2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.386 -3.898 3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.644 -4.955 2.274 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.547 -5.464 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.524 -1.860 4.826 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.538 -1.382 3.480 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.119 -2.534 4.706 1.00 0.00 H new ATOM 297 N VAL A 18 -1.385 -4.662 -0.728 1.00 0.00 N ATOM 298 CA VAL A 18 -2.299 -5.021 -1.825 1.00 0.00 C ATOM 299 C VAL A 18 -1.792 -6.248 -2.598 1.00 0.00 C ATOM 300 O VAL A 18 -2.563 -7.173 -2.849 1.00 0.00 O ATOM 301 CB VAL A 18 -2.542 -3.814 -2.756 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.447 -4.166 -3.943 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.234 -2.665 -2.007 1.00 0.00 C ATOM 0 H VAL A 18 -1.006 -3.719 -0.812 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.259 -5.296 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.554 -3.519 -3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.587 -3.284 -4.568 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.983 -4.958 -4.532 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.414 -4.507 -3.574 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.392 -1.829 -2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.195 -3.007 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.606 -2.342 -1.176 1.00 0.00 H new ATOM 313 N PHE A 19 -0.496 -6.304 -2.924 1.00 0.00 N ATOM 314 CA PHE A 19 0.156 -7.447 -3.573 1.00 0.00 C ATOM 315 C PHE A 19 0.066 -8.731 -2.732 1.00 0.00 C ATOM 316 O PHE A 19 -0.294 -9.783 -3.261 1.00 0.00 O ATOM 317 CB PHE A 19 1.616 -7.094 -3.887 1.00 0.00 C ATOM 318 CG PHE A 19 2.402 -8.221 -4.530 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.082 -8.649 -5.833 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.442 -8.856 -3.823 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.796 -9.706 -6.425 1.00 0.00 C ATOM 322 CE2 PHE A 19 4.159 -9.911 -4.417 1.00 0.00 C ATOM 323 CZ PHE A 19 3.835 -10.337 -5.718 1.00 0.00 C ATOM 0 H PHE A 19 0.146 -5.534 -2.738 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.375 -7.653 -4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.635 -6.229 -4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.114 -6.799 -2.963 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.286 -8.164 -6.379 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.690 -8.532 -2.823 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.546 -10.033 -7.423 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.958 -10.394 -3.874 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.384 -11.148 -6.173 1.00 0.00 H new ATOM 333 N ALA A 20 0.341 -8.654 -1.424 1.00 0.00 N ATOM 334 CA ALA A 20 0.188 -9.781 -0.501 1.00 0.00 C ATOM 335 C ALA A 20 -1.249 -10.341 -0.502 1.00 0.00 C ATOM 336 O ALA A 20 -1.442 -11.552 -0.633 1.00 0.00 O ATOM 337 CB ALA A 20 0.636 -9.340 0.899 1.00 0.00 C ATOM 0 H ALA A 20 0.678 -7.802 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 20 0.822 -10.603 -0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.526 -10.172 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.680 -9.030 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.020 -8.505 1.232 1.00 0.00 H new ATOM 343 N VAL A 21 -2.262 -9.469 -0.409 1.00 0.00 N ATOM 344 CA VAL A 21 -3.688 -9.850 -0.451 1.00 0.00 C ATOM 345 C VAL A 21 -4.081 -10.435 -1.821 1.00 0.00 C ATOM 346 O VAL A 21 -4.808 -11.426 -1.882 1.00 0.00 O ATOM 347 CB VAL A 21 -4.593 -8.662 -0.060 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.085 -9.018 -0.133 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.325 -8.188 1.379 1.00 0.00 C ATOM 0 H VAL A 21 -2.117 -8.465 -0.301 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.839 -10.637 0.287 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.354 -7.877 -0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.680 -8.150 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.339 -9.315 -1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.296 -9.842 0.549 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.982 -7.351 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.516 -9.006 2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.286 -7.871 1.470 1.00 0.00 H new ATOM 359 N LEU A 22 -3.584 -9.881 -2.932 1.00 0.00 N ATOM 360 CA LEU A 22 -3.807 -10.423 -4.282 1.00 0.00 C ATOM 361 C LEU A 22 -3.196 -11.827 -4.448 1.00 0.00 C ATOM 362 O LEU A 22 -3.832 -12.720 -5.010 1.00 0.00 O ATOM 363 CB LEU A 22 -3.237 -9.449 -5.334 1.00 0.00 C ATOM 364 CG LEU A 22 -4.264 -8.401 -5.800 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.558 -7.246 -6.510 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.261 -9.011 -6.791 1.00 0.00 C ATOM 0 H LEU A 22 -3.011 -9.037 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.882 -10.526 -4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.369 -8.939 -4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.889 -10.017 -6.196 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.789 -8.046 -4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.296 -6.512 -6.834 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.854 -6.774 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.020 -7.627 -7.378 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.975 -8.249 -7.104 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.725 -9.386 -7.663 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.794 -9.833 -6.312 1.00 0.00 H new ATOM 378 N SER A 23 -1.980 -12.037 -3.937 1.00 0.00 N ATOM 379 CA SER A 23 -1.286 -13.330 -3.948 1.00 0.00 C ATOM 380 C SER A 23 -2.032 -14.396 -3.131 1.00 0.00 C ATOM 381 O SER A 23 -2.346 -15.468 -3.655 1.00 0.00 O ATOM 382 CB SER A 23 0.148 -13.140 -3.439 1.00 0.00 C ATOM 383 OG SER A 23 0.845 -14.375 -3.426 1.00 0.00 O ATOM 0 H SER A 23 -1.437 -11.296 -3.494 1.00 0.00 H new ATOM 0 HA SER A 23 -1.259 -13.696 -4.974 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.673 -12.427 -4.075 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.129 -12.717 -2.435 1.00 0.00 H new ATOM 0 HG SER A 23 1.758 -14.232 -3.100 1.00 0.00 H new ATOM 389 N ILE A 24 -2.391 -14.104 -1.872 1.00 0.00 N ATOM 390 CA ILE A 24 -3.125 -15.052 -1.012 1.00 0.00 C ATOM 391 C ILE A 24 -4.535 -15.372 -1.549 1.00 0.00 C ATOM 392 O ILE A 24 -4.997 -16.501 -1.394 1.00 0.00 O ATOM 393 CB ILE A 24 -3.133 -14.580 0.461 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.463 -15.738 1.428 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.113 -13.427 0.668 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.002 -15.468 2.867 1.00 0.00 C ATOM 0 H ILE A 24 -2.184 -13.212 -1.422 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.585 -15.999 -1.039 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.127 -14.225 0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.539 -15.912 1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.991 -16.652 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.096 -13.118 1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.825 -12.587 0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.119 -13.752 0.403 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.262 -16.318 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.922 -15.323 2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.494 -14.572 3.245 1.00 0.00 H new ATOM 408 N LYS A 25 -5.205 -14.425 -2.231 1.00 0.00 N ATOM 409 CA LYS A 25 -6.514 -14.625 -2.889 1.00 0.00 C ATOM 410 C LYS A 25 -6.461 -15.689 -3.995 1.00 0.00 C ATOM 411 O LYS A 25 -7.442 -16.413 -4.181 1.00 0.00 O ATOM 412 CB LYS A 25 -7.022 -13.292 -3.470 1.00 0.00 C ATOM 413 CG LYS A 25 -7.849 -12.437 -2.490 1.00 0.00 C ATOM 414 CD LYS A 25 -9.372 -12.599 -2.664 1.00 0.00 C ATOM 415 CE LYS A 25 -9.983 -13.852 -2.017 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.119 -13.709 -0.542 1.00 0.00 N ATOM 0 H LYS A 25 -4.845 -13.477 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.204 -14.985 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.166 -12.708 -3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.630 -13.503 -4.350 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.578 -12.705 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.586 -11.388 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.863 -11.720 -2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.599 -12.615 -3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.963 -14.044 -2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.358 -14.717 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.535 -14.576 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.181 -13.551 -0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.736 -12.900 -0.327 1.00 0.00 H new ATOM 430 N LYS A 26 -5.342 -15.790 -4.728 1.00 0.00 N ATOM 431 CA LYS A 26 -5.109 -16.830 -5.751 1.00 0.00 C ATOM 432 C LYS A 26 -4.865 -18.223 -5.137 1.00 0.00 C ATOM 433 O LYS A 26 -5.126 -19.228 -5.804 1.00 0.00 O ATOM 434 CB LYS A 26 -3.918 -16.448 -6.661 1.00 0.00 C ATOM 435 CG LYS A 26 -4.323 -16.008 -8.079 1.00 0.00 C ATOM 436 CD LYS A 26 -4.643 -14.509 -8.241 1.00 0.00 C ATOM 437 CE LYS A 26 -3.740 -13.900 -9.327 1.00 0.00 C ATOM 438 NZ LYS A 26 -4.238 -12.586 -9.812 1.00 0.00 N ATOM 0 H LYS A 26 -4.560 -15.143 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.021 -16.886 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.358 -15.641 -6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.244 -17.302 -6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.516 -16.266 -8.765 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.197 -16.584 -8.384 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.691 -14.378 -8.511 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.490 -13.990 -7.295 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.732 -13.779 -8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.671 -14.591 -10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.595 -12.219 -10.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.189 -12.703 -10.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.279 -11.916 -9.018 1.00 0.00 H new