USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 NoAdj-H: A 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot 121:sc= 0.584 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0392 (180deg=-0.479) USER MOD Single : A 37 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 14.969 -8.907 -12.354 1.00 0.00 N HETATM 2 CA ABA A 1 15.527 -8.325 -11.098 1.00 0.00 C HETATM 3 C ABA A 1 16.305 -7.059 -11.437 1.00 0.00 C HETATM 4 O ABA A 1 15.837 -5.948 -11.191 1.00 0.00 O HETATM 5 CB ABA A 1 16.455 -9.340 -10.422 1.00 0.00 C HETATM 6 CG ABA A 1 16.143 -10.754 -10.921 1.00 0.00 C HETATM 0 HN2 ABA A 1 14.416 -9.763 -12.318 1.00 0.00 H new HETATM 0 HG3 ABA A 1 16.290 -10.800 -12.000 1.00 0.00 H new HETATM 0 HG2 ABA A 1 15.109 -11.003 -10.685 1.00 0.00 H new HETATM 0 HG1 ABA A 1 16.808 -11.467 -10.434 1.00 0.00 H new HETATM 0 HB2 ABA A 1 17.495 -9.092 -10.636 1.00 0.00 H new HETATM 0 HA ABA A 1 14.713 -8.082 -10.415 1.00 0.00 H new HETATM 0 H ABA A 1 15.141 -8.449 -13.249 1.00 0.00 H new HETATM 15 N DBU A 2 17.494 -7.237 -12.004 1.00 0.00 N HETATM 16 CA DBU A 2 18.309 -6.143 -12.364 1.00 0.00 C HETATM 17 CB DBU A 2 19.125 -6.003 -13.492 1.00 0.00 C HETATM 18 CG DBU A 2 19.287 -7.040 -14.577 1.00 0.00 C HETATM 19 C DBU A 2 18.220 -5.039 -11.339 1.00 0.00 C HETATM 20 O DBU A 2 18.554 -5.244 -10.171 1.00 0.00 O HETATM 0 HG3 DBU A 2 19.678 -7.961 -14.145 1.00 0.00 H new HETATM 0 HG2 DBU A 2 18.319 -7.238 -15.038 1.00 0.00 H new HETATM 0 HG1 DBU A 2 19.980 -6.671 -15.333 1.00 0.00 H new HETATM 0 HB DBU A 2 19.686 -5.074 -13.595 1.00 0.00 H new HETATM 0 H DBU A 2 17.453 -8.061 -12.603 1.00 0.00 H new ATOM 26 N PRO A 3 17.783 -3.875 -11.735 1.00 0.00 N ATOM 27 CA PRO A 3 17.651 -2.704 -10.824 1.00 0.00 C ATOM 28 C PRO A 3 16.794 -3.019 -9.601 1.00 0.00 C ATOM 29 O PRO A 3 17.118 -2.619 -8.483 1.00 0.00 O ATOM 30 CB PRO A 3 16.978 -1.650 -11.705 1.00 0.00 C ATOM 31 CG PRO A 3 17.322 -2.025 -13.098 1.00 0.00 C ATOM 32 CD PRO A 3 17.359 -3.541 -13.100 1.00 0.00 C ATOM 0 HA PRO A 3 18.611 -2.385 -10.418 1.00 0.00 H new ATOM 0 HB2 PRO A 3 15.898 -1.643 -11.555 1.00 0.00 H new ATOM 0 HB3 PRO A 3 17.339 -0.650 -11.467 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.581 -1.648 -13.803 1.00 0.00 H new ATOM 0 HG3 PRO A 3 18.284 -1.607 -13.393 1.00 0.00 H new ATOM 0 HD2 PRO A 3 16.383 -3.966 -13.332 1.00 0.00 H new ATOM 0 HD3 PRO A 3 18.058 -3.924 -13.843 1.00 0.00 H new ATOM 40 N VAL A 4 15.698 -3.738 -9.825 1.00 0.00 N ATOM 41 CA VAL A 4 14.799 -4.101 -8.736 1.00 0.00 C ATOM 42 C VAL A 4 15.503 -5.013 -7.740 1.00 0.00 C ATOM 43 O VAL A 4 15.411 -4.815 -6.528 1.00 0.00 O ATOM 44 CB VAL A 4 13.562 -4.809 -9.294 1.00 0.00 C ATOM 45 CG1 VAL A 4 12.734 -5.378 -8.139 1.00 0.00 C ATOM 46 CG2 VAL A 4 12.712 -3.807 -10.079 1.00 0.00 C ATOM 0 H VAL A 4 15.413 -4.078 -10.743 1.00 0.00 H new ATOM 0 HA VAL A 4 14.495 -3.189 -8.222 1.00 0.00 H new ATOM 0 HB VAL A 4 13.875 -5.619 -9.953 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.853 -5.882 -8.537 1.00 0.00 H new ATOM 0 HG12 VAL A 4 13.337 -6.091 -7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.422 -4.567 -7.481 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.831 -4.310 -10.477 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.400 -2.998 -9.418 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.299 -3.398 -10.902 1.00 0.00 H new ATOM 56 N CYS A 5 16.208 -6.013 -8.258 1.00 0.00 N ATOM 57 CA CYS A 5 16.927 -6.951 -7.406 1.00 0.00 C ATOM 58 C CYS A 5 18.052 -6.242 -6.659 1.00 0.00 C ATOM 59 O CYS A 5 18.304 -6.520 -5.486 1.00 0.00 O ATOM 60 CB CYS A 5 17.508 -8.086 -8.252 1.00 0.00 C ATOM 61 SG CYS A 5 16.205 -9.285 -8.629 1.00 0.00 S ATOM 0 H CYS A 5 16.296 -6.194 -9.258 1.00 0.00 H new ATOM 0 HA CYS A 5 16.227 -7.363 -6.679 1.00 0.00 H new ATOM 0 HB2 CYS A 5 17.928 -7.687 -9.175 1.00 0.00 H new ATOM 0 HB3 CYS A 5 18.322 -8.574 -7.716 1.00 0.00 H new ATOM 66 N ALA A 6 18.727 -5.326 -7.347 1.00 0.00 N ATOM 67 CA ALA A 6 19.828 -4.586 -6.740 1.00 0.00 C ATOM 68 C ALA A 6 19.332 -3.747 -5.568 1.00 0.00 C ATOM 69 O ALA A 6 20.002 -3.642 -4.540 1.00 0.00 O ATOM 70 CB ALA A 6 20.480 -3.676 -7.781 1.00 0.00 C ATOM 0 H ALA A 6 18.533 -5.080 -8.318 1.00 0.00 H new ATOM 0 HA ALA A 6 20.562 -5.303 -6.372 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.301 -3.127 -7.321 1.00 0.00 H new ATOM 0 HB2 ALA A 6 20.863 -4.280 -8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.741 -2.971 -8.162 1.00 0.00 H new ATOM 76 N VAL A 7 18.156 -3.152 -5.726 1.00 0.00 N ATOM 77 CA VAL A 7 17.583 -2.330 -4.676 1.00 0.00 C ATOM 78 C VAL A 7 17.289 -3.171 -3.437 1.00 0.00 C ATOM 79 O VAL A 7 17.589 -2.766 -2.314 1.00 0.00 O ATOM 80 CB VAL A 7 16.295 -1.682 -5.176 1.00 0.00 C ATOM 81 CG1 VAL A 7 15.567 -1.035 -4.004 1.00 0.00 C ATOM 82 CG2 VAL A 7 16.634 -0.613 -6.218 1.00 0.00 C ATOM 0 H VAL A 7 17.585 -3.225 -6.568 1.00 0.00 H new ATOM 0 HA VAL A 7 18.301 -1.555 -4.408 1.00 0.00 H new ATOM 0 HB VAL A 7 15.656 -2.441 -5.628 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.646 -0.571 -4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 7 15.327 -1.795 -3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 7 16.206 -0.275 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.715 -0.149 -6.576 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.271 0.147 -5.766 1.00 0.00 H new ATOM 0 HG23 VAL A 7 17.158 -1.074 -7.055 1.00 0.00 H new ATOM 92 N ALA A 8 16.702 -4.344 -3.651 1.00 0.00 N ATOM 93 CA ALA A 8 16.372 -5.236 -2.545 1.00 0.00 C ATOM 94 C ALA A 8 17.640 -5.702 -1.837 1.00 0.00 C ATOM 95 O ALA A 8 17.671 -5.817 -0.611 1.00 0.00 O ATOM 96 CB ALA A 8 15.601 -6.450 -3.065 1.00 0.00 C ATOM 0 H ALA A 8 16.446 -4.697 -4.573 1.00 0.00 H new ATOM 0 HA ALA A 8 15.752 -4.689 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.359 -7.111 -2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.680 -6.118 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.214 -6.988 -3.789 1.00 0.00 H new ATOM 102 N ALA A 9 18.685 -5.968 -2.614 1.00 0.00 N ATOM 103 CA ALA A 9 19.950 -6.421 -2.048 1.00 0.00 C ATOM 104 C ALA A 9 20.560 -5.336 -1.165 1.00 0.00 C ATOM 105 O ALA A 9 21.143 -5.627 -0.121 1.00 0.00 O ATOM 106 CB ALA A 9 20.927 -6.778 -3.169 1.00 0.00 C ATOM 0 H ALA A 9 18.681 -5.879 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 9 19.758 -7.305 -1.440 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.869 -7.115 -2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 9 20.503 -7.574 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 9 21.106 -5.900 -3.789 1.00 0.00 H new HETATM 112 N DBU A 10 20.421 -4.086 -1.594 1.00 0.00 N HETATM 113 CA DBU A 10 20.942 -2.999 -0.863 1.00 0.00 C HETATM 114 CB DBU A 10 21.903 -2.059 -1.256 1.00 0.00 C HETATM 115 CG DBU A 10 22.591 -2.036 -2.600 1.00 0.00 C HETATM 116 C DBU A 10 20.313 -2.933 0.507 1.00 0.00 C HETATM 117 O DBU A 10 20.997 -2.934 1.532 1.00 0.00 O HETATM 0 HG3 DBU A 10 23.134 -2.970 -2.747 1.00 0.00 H new HETATM 0 HG2 DBU A 10 21.847 -1.921 -3.388 1.00 0.00 H new HETATM 0 HG1 DBU A 10 23.290 -1.200 -2.637 1.00 0.00 H new HETATM 0 HB DBU A 10 22.175 -1.286 -0.538 1.00 0.00 H new ATOM 123 N ALA A 11 18.986 -2.872 0.526 1.00 0.00 N ATOM 124 CA ALA A 11 18.254 -2.804 1.785 1.00 0.00 C ATOM 125 C ALA A 11 18.481 -4.068 2.608 1.00 0.00 C ATOM 126 O ALA A 11 18.619 -4.008 3.829 1.00 0.00 O ATOM 127 CB ALA A 11 16.758 -2.637 1.508 1.00 0.00 C ATOM 0 H ALA A 11 18.400 -2.868 -0.309 1.00 0.00 H new ATOM 0 HA ALA A 11 18.619 -1.947 2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.216 -2.587 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.592 -1.718 0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.398 -3.487 0.928 1.00 0.00 H new ATOM 133 N ALA A 12 18.521 -5.210 1.930 1.00 0.00 N ATOM 134 CA ALA A 12 18.734 -6.482 2.611 1.00 0.00 C ATOM 135 C ALA A 12 20.118 -6.522 3.252 1.00 0.00 C ATOM 136 O ALA A 12 20.289 -7.049 4.351 1.00 0.00 O ATOM 137 CB ALA A 12 18.595 -7.635 1.616 1.00 0.00 C ATOM 0 H ALA A 12 18.410 -5.281 0.919 1.00 0.00 H new ATOM 0 HA ALA A 12 17.982 -6.585 3.393 1.00 0.00 H new ATOM 0 HB1 ALA A 12 18.755 -8.582 2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.595 -7.623 1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.335 -7.523 0.824 1.00 0.00 H new ATOM 143 N ALA A 13 21.103 -5.963 2.556 1.00 0.00 N ATOM 144 CA ALA A 13 22.470 -5.939 3.066 1.00 0.00 C ATOM 145 C ALA A 13 22.548 -5.108 4.342 1.00 0.00 C ATOM 146 O ALA A 13 23.275 -5.448 5.277 1.00 0.00 O ATOM 147 CB ALA A 13 23.409 -5.353 2.011 1.00 0.00 C ATOM 0 H ALA A 13 20.982 -5.523 1.644 1.00 0.00 H new ATOM 0 HA ALA A 13 22.774 -6.961 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 24.428 -5.338 2.399 1.00 0.00 H new ATOM 0 HB2 ALA A 13 23.372 -5.966 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 13 23.097 -4.336 1.771 1.00 0.00 H new ATOM 153 N ALA A 14 21.793 -4.016 4.374 1.00 0.00 N ATOM 154 CA ALA A 14 21.783 -3.146 5.541 1.00 0.00 C ATOM 155 C ALA A 14 21.246 -3.893 6.756 1.00 0.00 C ATOM 156 O ALA A 14 21.715 -3.689 7.873 1.00 0.00 O ATOM 157 CB ALA A 14 20.922 -1.912 5.276 1.00 0.00 C ATOM 0 H ALA A 14 21.185 -3.715 3.612 1.00 0.00 H new ATOM 0 HA ALA A 14 22.807 -2.830 5.741 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.924 -1.271 6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 14 21.326 -1.362 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 14 19.901 -2.222 5.055 1.00 0.00 H new HETATM 162 N DHA A 15 20.260 -4.758 6.531 1.00 0.00 N HETATM 163 CA DHA A 15 19.688 -5.506 7.582 1.00 0.00 C HETATM 164 CB DHA A 15 18.417 -6.089 7.647 1.00 0.00 C HETATM 165 C DHA A 15 20.664 -5.626 8.728 1.00 0.00 C HETATM 166 O DHA A 15 20.396 -5.209 9.853 1.00 0.00 O HETATM 0 HB2 DHA A 15 18.116 -6.642 8.537 1.00 0.00 H new HETATM 0 HB1 DHA A 15 17.728 -5.989 6.808 1.00 0.00 H new HETATM 0 H DHA A 15 19.726 -4.585 5.679 1.00 0.00 H new ATOM 170 N ALA A 16 21.824 -6.201 8.428 1.00 0.00 N ATOM 171 CA ALA A 16 22.863 -6.371 9.438 1.00 0.00 C ATOM 172 C ALA A 16 23.806 -5.166 9.465 1.00 0.00 C ATOM 173 O ALA A 16 24.034 -4.573 10.517 1.00 0.00 O ATOM 174 CB ALA A 16 23.667 -7.642 9.153 1.00 0.00 C ATOM 0 H ALA A 16 22.067 -6.554 7.503 1.00 0.00 H new ATOM 0 HA ALA A 16 22.378 -6.454 10.411 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.440 -7.761 9.912 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.002 -8.505 9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.132 -7.566 8.170 1.00 0.00 H new ATOM 180 N ALA A 17 24.355 -4.816 8.301 1.00 0.00 N ATOM 181 CA ALA A 17 25.283 -3.687 8.208 1.00 0.00 C ATOM 182 C ALA A 17 24.621 -2.392 8.670 1.00 0.00 C ATOM 183 O ALA A 17 25.181 -1.653 9.481 1.00 0.00 O ATOM 184 CB ALA A 17 25.760 -3.528 6.764 1.00 0.00 C ATOM 0 H ALA A 17 24.176 -5.292 7.417 1.00 0.00 H new ATOM 0 HA ALA A 17 26.133 -3.891 8.859 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.450 -2.687 6.699 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.267 -4.439 6.446 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.903 -3.345 6.116 1.00 0.00 H new ATOM 190 N CYS A 18 23.428 -2.127 8.155 1.00 0.00 N ATOM 191 CA CYS A 18 22.694 -0.926 8.525 1.00 0.00 C ATOM 192 C CYS A 18 22.409 -0.920 10.020 1.00 0.00 C ATOM 193 O CYS A 18 22.470 0.121 10.672 1.00 0.00 O ATOM 194 CB CYS A 18 21.377 -0.864 7.749 1.00 0.00 C ATOM 195 SG CYS A 18 21.711 -0.460 6.016 1.00 0.00 S ATOM 0 H CYS A 18 22.950 -2.726 7.482 1.00 0.00 H new ATOM 0 HA CYS A 18 23.301 -0.055 8.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.858 -1.820 7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.720 -0.113 8.188 1.00 0.00 H new ATOM 200 N GLY A 19 22.105 -2.093 10.560 1.00 0.00 N ATOM 201 CA GLY A 19 21.819 -2.214 11.984 1.00 0.00 C ATOM 202 C GLY A 19 23.030 -1.798 12.813 1.00 0.00 C ATOM 203 O GLY A 19 22.892 -1.136 13.841 1.00 0.00 O ATOM 0 H GLY A 19 22.050 -2.968 10.039 1.00 0.00 H new ATOM 0 HA2 GLY A 19 20.963 -1.591 12.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.547 -3.243 12.219 1.00 0.00 H new ATOM 207 N TRP A 20 24.217 -2.189 12.354 1.00 0.00 N ATOM 208 CA TRP A 20 25.450 -1.850 13.061 1.00 0.00 C ATOM 209 C TRP A 20 25.645 -0.341 13.112 1.00 0.00 C ATOM 210 O TRP A 20 26.060 0.206 14.135 1.00 0.00 O ATOM 211 CB TRP A 20 26.645 -2.490 12.359 1.00 0.00 C ATOM 212 CG TRP A 20 26.616 -3.965 12.577 1.00 0.00 C ATOM 213 CD1 TRP A 20 26.253 -4.872 11.646 1.00 0.00 C ATOM 214 CD2 TRP A 20 26.953 -4.723 13.777 1.00 0.00 C ATOM 215 NE1 TRP A 20 26.350 -6.139 12.198 1.00 0.00 N ATOM 216 CE2 TRP A 20 26.773 -6.096 13.499 1.00 0.00 C ATOM 217 CE3 TRP A 20 27.394 -4.365 15.066 1.00 0.00 C ATOM 218 CZ2 TRP A 20 27.015 -7.077 14.447 1.00 0.00 C ATOM 219 CZ3 TRP A 20 27.639 -5.358 16.030 1.00 0.00 C ATOM 220 CH2 TRP A 20 27.448 -6.711 15.712 1.00 0.00 C ATOM 0 H TRP A 20 24.351 -2.736 11.503 1.00 0.00 H new ATOM 0 HA TRP A 20 25.375 -2.230 14.080 1.00 0.00 H new ATOM 0 HB2 TRP A 20 26.616 -2.268 11.292 1.00 0.00 H new ATOM 0 HB3 TRP A 20 27.575 -2.072 12.746 1.00 0.00 H new ATOM 0 HD1 TRP A 20 25.939 -4.647 10.637 1.00 0.00 H new ATOM 0 HE1 TRP A 20 26.133 -7.000 11.696 1.00 0.00 H new ATOM 0 HE3 TRP A 20 27.544 -3.325 15.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 26.867 -8.119 14.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 27.975 -5.079 17.018 1.00 0.00 H new ATOM 0 HH2 TRP A 20 27.639 -7.470 16.456 1.00 0.00 H new ATOM 231 N VAL A 21 25.344 0.328 12.007 1.00 0.00 N ATOM 232 CA VAL A 21 25.492 1.772 11.943 1.00 0.00 C ATOM 233 C VAL A 21 26.628 2.236 12.842 1.00 0.00 C ATOM 234 O VAL A 21 26.509 3.241 13.542 1.00 0.00 O ATOM 235 CB VAL A 21 24.202 2.437 12.383 1.00 0.00 C ATOM 236 CG1 VAL A 21 23.982 2.202 13.880 1.00 0.00 C ATOM 237 CG2 VAL A 21 24.301 3.930 12.102 1.00 0.00 C ATOM 0 H VAL A 21 24.999 -0.104 11.150 1.00 0.00 H new ATOM 0 HA VAL A 21 25.721 2.050 10.914 1.00 0.00 H new ATOM 0 HB VAL A 21 23.361 2.013 11.835 1.00 0.00 H new ATOM 0 HG11 VAL A 21 23.054 2.682 14.191 1.00 0.00 H new ATOM 0 HG12 VAL A 21 23.920 1.131 14.075 1.00 0.00 H new ATOM 0 HG13 VAL A 21 24.815 2.625 14.441 1.00 0.00 H new ATOM 0 HG21 VAL A 21 23.379 4.421 12.414 1.00 0.00 H new ATOM 0 HG22 VAL A 21 25.141 4.350 12.656 1.00 0.00 H new ATOM 0 HG23 VAL A 21 24.454 4.090 11.035 1.00 0.00 H new ATOM 247 N GLY A 22 27.735 1.507 12.809 1.00 0.00 N ATOM 248 CA GLY A 22 28.890 1.863 13.620 1.00 0.00 C ATOM 249 C GLY A 22 29.360 3.278 13.293 1.00 0.00 C ATOM 250 O GLY A 22 30.307 3.781 13.897 1.00 0.00 O ATOM 0 H GLY A 22 27.857 0.673 12.235 1.00 0.00 H new ATOM 0 HA2 GLY A 22 28.634 1.794 14.677 1.00 0.00 H new ATOM 0 HA3 GLY A 22 29.699 1.155 13.441 1.00 0.00 H new ATOM 254 N GLY A 23 28.689 3.918 12.336 1.00 0.00 N ATOM 255 CA GLY A 23 29.046 5.278 11.942 1.00 0.00 C ATOM 256 C GLY A 23 27.932 5.902 11.110 1.00 0.00 C ATOM 257 O GLY A 23 28.159 6.395 10.000 1.00 0.00 O ATOM 0 H GLY A 23 27.902 3.520 11.824 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.228 5.884 12.829 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.973 5.265 11.369 1.00 0.00 H new ATOM 261 N GLY A 24 26.721 5.868 11.642 1.00 0.00 N ATOM 262 CA GLY A 24 25.587 6.420 10.925 1.00 0.00 C ATOM 263 C GLY A 24 25.492 5.787 9.545 1.00 0.00 C ATOM 264 O GLY A 24 26.388 5.947 8.715 1.00 0.00 O ATOM 0 H GLY A 24 26.501 5.470 12.555 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.669 6.237 11.483 1.00 0.00 H new ATOM 0 HA3 GLY A 24 25.694 7.501 10.833 1.00 0.00 H new ATOM 268 N ILE A 25 24.411 5.064 9.305 1.00 0.00 N ATOM 269 CA ILE A 25 24.217 4.407 8.021 1.00 0.00 C ATOM 270 C ILE A 25 24.749 5.289 6.895 1.00 0.00 C ATOM 271 O ILE A 25 25.164 4.797 5.846 1.00 0.00 O ATOM 272 CB ILE A 25 22.729 4.132 7.821 1.00 0.00 C ATOM 273 CG1 ILE A 25 22.544 2.880 6.964 1.00 0.00 C ATOM 274 CG2 ILE A 25 22.070 5.324 7.135 1.00 0.00 C ATOM 275 CD1 ILE A 25 23.121 3.129 5.571 1.00 0.00 C ATOM 0 H ILE A 25 23.658 4.917 9.977 1.00 0.00 H new ATOM 0 HA ILE A 25 24.764 3.464 8.006 1.00 0.00 H new ATOM 0 HB ILE A 25 22.263 3.974 8.794 1.00 0.00 H new ATOM 0 HG12 ILE A 25 23.043 2.030 7.430 1.00 0.00 H new ATOM 0 HG13 ILE A 25 21.486 2.628 6.892 1.00 0.00 H new ATOM 0 HG21 ILE A 25 21.008 5.122 6.995 1.00 0.00 H new ATOM 0 HG22 ILE A 25 22.192 6.213 7.754 1.00 0.00 H new ATOM 0 HG23 ILE A 25 22.539 5.490 6.165 1.00 0.00 H new ATOM 0 HD11 ILE A 25 22.990 2.237 4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 25 22.602 3.968 5.107 1.00 0.00 H new ATOM 0 HD13 ILE A 25 24.183 3.360 5.653 1.00 0.00 H new ATOM 287 N PHE A 26 24.734 6.593 7.130 1.00 0.00 N ATOM 288 CA PHE A 26 25.219 7.550 6.139 1.00 0.00 C ATOM 289 C PHE A 26 26.679 7.271 5.792 1.00 0.00 C ATOM 290 O PHE A 26 27.056 7.287 4.620 1.00 0.00 O ATOM 291 CB PHE A 26 25.087 8.978 6.675 1.00 0.00 C ATOM 292 CG PHE A 26 25.614 9.952 5.646 1.00 0.00 C ATOM 293 CD1 PHE A 26 24.839 10.274 4.524 1.00 0.00 C ATOM 294 CD2 PHE A 26 26.879 10.530 5.811 1.00 0.00 C ATOM 295 CE1 PHE A 26 25.328 11.176 3.570 1.00 0.00 C ATOM 296 CE2 PHE A 26 27.368 11.431 4.857 1.00 0.00 C ATOM 297 CZ PHE A 26 26.593 11.753 3.736 1.00 0.00 C ATOM 0 H PHE A 26 24.393 7.014 7.994 1.00 0.00 H new ATOM 0 HA PHE A 26 24.614 7.444 5.238 1.00 0.00 H new ATOM 0 HB2 PHE A 26 24.043 9.199 6.900 1.00 0.00 H new ATOM 0 HB3 PHE A 26 25.642 9.081 7.607 1.00 0.00 H new ATOM 0 HD1 PHE A 26 23.865 9.827 4.395 1.00 0.00 H new ATOM 0 HD2 PHE A 26 27.478 10.281 6.675 1.00 0.00 H new ATOM 0 HE1 PHE A 26 24.729 11.426 2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 26 28.343 11.878 4.986 1.00 0.00 H new ATOM 0 HZ PHE A 26 26.971 12.446 2.999 1.00 0.00 H new ATOM 307 N THR A 27 27.500 7.017 6.810 1.00 0.00 N ATOM 308 CA THR A 27 28.910 6.742 6.574 1.00 0.00 C ATOM 309 C THR A 27 29.066 5.513 5.687 1.00 0.00 C ATOM 310 O THR A 27 29.845 5.521 4.734 1.00 0.00 O ATOM 311 CB THR A 27 29.620 6.502 7.907 1.00 0.00 C ATOM 312 OG1 THR A 27 29.502 7.665 8.715 1.00 0.00 O ATOM 313 CG2 THR A 27 31.097 6.194 7.661 1.00 0.00 C ATOM 0 H THR A 27 27.216 6.997 7.790 1.00 0.00 H new ATOM 0 HA THR A 27 29.356 7.601 6.073 1.00 0.00 H new ATOM 0 HB THR A 27 29.161 5.654 8.415 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.049 7.436 9.553 1.00 0.00 H new ATOM 0 HG21 THR A 27 31.597 6.024 8.615 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.184 5.301 7.041 1.00 0.00 H new ATOM 0 HG23 THR A 27 31.564 7.037 7.151 1.00 0.00 H new ATOM 321 N GLY A 28 28.317 4.462 6.000 1.00 0.00 N ATOM 322 CA GLY A 28 28.381 3.236 5.213 1.00 0.00 C ATOM 323 C GLY A 28 27.878 3.480 3.795 1.00 0.00 C ATOM 324 O GLY A 28 28.431 2.954 2.829 1.00 0.00 O ATOM 0 H GLY A 28 27.665 4.433 6.784 1.00 0.00 H new ATOM 0 HA2 GLY A 28 29.407 2.871 5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 28 27.781 2.461 5.689 1.00 0.00 H new ATOM 328 N VAL A 29 26.829 4.287 3.680 1.00 0.00 N ATOM 329 CA VAL A 29 26.254 4.606 2.383 1.00 0.00 C ATOM 330 C VAL A 29 27.248 5.384 1.526 1.00 0.00 C ATOM 331 O VAL A 29 27.417 5.098 0.340 1.00 0.00 O ATOM 332 CB VAL A 29 24.983 5.430 2.581 1.00 0.00 C ATOM 333 CG1 VAL A 29 24.568 6.059 1.258 1.00 0.00 C ATOM 334 CG2 VAL A 29 23.857 4.520 3.076 1.00 0.00 C ATOM 0 H VAL A 29 26.361 4.731 4.470 1.00 0.00 H new ATOM 0 HA VAL A 29 26.013 3.676 1.868 1.00 0.00 H new ATOM 0 HB VAL A 29 25.175 6.213 3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 29 23.661 6.646 1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.366 6.708 0.897 1.00 0.00 H new ATOM 0 HG13 VAL A 29 24.379 5.274 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 29 22.950 5.108 3.217 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.671 3.738 2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.146 4.066 4.024 1.00 0.00 H new HETATM 344 N DBU A 30 27.903 6.367 2.135 1.00 0.00 N HETATM 345 CA DBU A 30 28.847 7.156 1.447 1.00 0.00 C HETATM 346 CB DBU A 30 28.703 8.466 0.972 1.00 0.00 C HETATM 347 CG DBU A 30 27.456 9.300 1.121 1.00 0.00 C HETATM 348 C DBU A 30 30.138 6.398 1.252 1.00 0.00 C HETATM 349 O DBU A 30 30.798 6.508 0.218 1.00 0.00 O HETATM 0 HG3 DBU A 30 26.622 8.799 0.629 1.00 0.00 H new HETATM 0 HG2 DBU A 30 27.228 9.428 2.179 1.00 0.00 H new HETATM 0 HG1 DBU A 30 27.614 10.276 0.663 1.00 0.00 H new HETATM 0 HB DBU A 30 29.553 8.914 0.458 1.00 0.00 H new ATOM 355 N VAL A 31 30.509 5.620 2.261 1.00 0.00 N ATOM 356 CA VAL A 31 31.735 4.839 2.196 1.00 0.00 C ATOM 357 C VAL A 31 31.652 3.800 1.078 1.00 0.00 C ATOM 358 O VAL A 31 32.586 3.649 0.288 1.00 0.00 O ATOM 359 CB VAL A 31 31.976 4.149 3.543 1.00 0.00 C ATOM 360 CG1 VAL A 31 32.759 2.852 3.333 1.00 0.00 C ATOM 361 CG2 VAL A 31 32.778 5.080 4.455 1.00 0.00 C ATOM 0 H VAL A 31 29.982 5.514 3.128 1.00 0.00 H new ATOM 0 HA VAL A 31 32.568 5.507 1.979 1.00 0.00 H new ATOM 0 HB VAL A 31 31.015 3.919 4.003 1.00 0.00 H new ATOM 0 HG11 VAL A 31 32.926 2.368 4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 31 32.191 2.185 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.719 3.078 2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.950 4.591 5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 31 33.736 5.311 3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.220 6.003 4.614 1.00 0.00 H new ATOM 371 N VAL A 32 30.531 3.088 1.017 1.00 0.00 N ATOM 372 CA VAL A 32 30.338 2.069 -0.001 1.00 0.00 C ATOM 373 C VAL A 32 30.328 2.686 -1.393 1.00 0.00 C ATOM 374 O VAL A 32 30.963 2.172 -2.313 1.00 0.00 O ATOM 375 CB VAL A 32 29.018 1.344 0.248 1.00 0.00 C ATOM 376 CG1 VAL A 32 27.858 2.334 0.133 1.00 0.00 C ATOM 377 CG2 VAL A 32 28.847 0.241 -0.792 1.00 0.00 C ATOM 0 H VAL A 32 29.747 3.200 1.660 1.00 0.00 H new ATOM 0 HA VAL A 32 31.165 1.362 0.056 1.00 0.00 H new ATOM 0 HB VAL A 32 29.024 0.910 1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 32 26.917 1.814 0.311 1.00 0.00 H new ATOM 0 HG12 VAL A 32 27.981 3.126 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 32 27.849 2.769 -0.866 1.00 0.00 H new ATOM 0 HG21 VAL A 32 27.905 -0.280 -0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 32 28.840 0.680 -1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 32 29.673 -0.466 -0.712 1.00 0.00 H new ATOM 387 N VAL A 33 29.609 3.790 -1.543 1.00 0.00 N ATOM 388 CA VAL A 33 29.537 4.462 -2.829 1.00 0.00 C ATOM 389 C VAL A 33 30.915 4.963 -3.226 1.00 0.00 C ATOM 390 O VAL A 33 31.346 4.789 -4.366 1.00 0.00 O ATOM 391 CB VAL A 33 28.563 5.633 -2.753 1.00 0.00 C ATOM 392 CG1 VAL A 33 27.152 5.102 -2.499 1.00 0.00 C ATOM 393 CG2 VAL A 33 28.972 6.559 -1.607 1.00 0.00 C ATOM 0 H VAL A 33 29.073 4.234 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 33 29.183 3.755 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 33 28.581 6.186 -3.692 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.453 5.937 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.861 4.438 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.134 4.552 -1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 33 28.277 7.397 -1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 33 28.951 6.006 -0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 33 29.980 6.935 -1.785 1.00 0.00 H new HETATM 403 N DAL A 34 31.612 5.570 -2.273 1.00 0.00 N HETATM 404 CA DAL A 34 32.947 6.065 -2.545 1.00 0.00 C HETATM 405 CB DAL A 34 32.876 7.124 -3.650 1.00 0.00 C HETATM 406 C DAL A 34 33.824 4.891 -2.961 1.00 0.00 C HETATM 407 O DAL A 34 34.544 4.942 -3.948 1.00 0.00 O HETATM 0 HB3 DAL A 34 32.460 6.679 -4.554 1.00 0.00 H new HETATM 0 HB2 DAL A 34 32.240 7.947 -3.325 1.00 0.00 H new HETATM 0 HA DAL A 34 33.378 6.528 -1.657 1.00 0.00 H new ATOM 412 N LEU A 35 33.742 3.821 -2.190 1.00 0.00 N ATOM 413 CA LEU A 35 34.513 2.632 -2.476 1.00 0.00 C ATOM 414 C LEU A 35 34.350 2.230 -3.939 1.00 0.00 C ATOM 415 O LEU A 35 35.129 1.435 -4.467 1.00 0.00 O ATOM 416 CB LEU A 35 34.047 1.499 -1.556 1.00 0.00 C ATOM 417 CG LEU A 35 35.129 1.201 -0.514 1.00 0.00 C ATOM 418 CD1 LEU A 35 36.489 1.107 -1.201 1.00 0.00 C ATOM 419 CD2 LEU A 35 35.166 2.331 0.520 1.00 0.00 C ATOM 0 H LEU A 35 33.149 3.755 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 35 35.569 2.834 -2.297 1.00 0.00 H new ATOM 0 HB2 LEU A 35 33.118 1.780 -1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 35 33.837 0.604 -2.142 1.00 0.00 H new ATOM 0 HG LEU A 35 34.903 0.256 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 35 37.258 0.895 -0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 35 36.468 0.307 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 35 36.713 2.052 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 35 35.936 2.120 1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 35 35.392 3.273 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 35 34.197 2.405 1.013 1.00 0.00 H new ATOM 431 N LYS A 36 33.333 2.784 -4.591 1.00 0.00 N ATOM 432 CA LYS A 36 33.085 2.473 -5.993 1.00 0.00 C ATOM 433 C LYS A 36 33.602 3.570 -6.924 1.00 0.00 C ATOM 434 O LYS A 36 34.340 3.293 -7.872 1.00 0.00 O ATOM 435 CB LYS A 36 31.597 2.277 -6.221 1.00 0.00 C ATOM 436 CG LYS A 36 31.148 1.036 -5.464 1.00 0.00 C ATOM 437 CD LYS A 36 29.675 0.801 -5.749 1.00 0.00 C ATOM 438 CE LYS A 36 29.169 -0.378 -4.922 1.00 0.00 C ATOM 439 NZ LYS A 36 29.941 -1.604 -5.278 1.00 0.00 N1+ ATOM 0 H LYS A 36 32.674 3.443 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 36 33.625 1.555 -6.225 1.00 0.00 H new ATOM 0 HB2 LYS A 36 31.043 3.151 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 36 31.389 2.167 -7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 36 31.736 0.171 -5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 36 31.310 1.166 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 36 29.102 1.697 -5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 36 29.528 0.602 -6.811 1.00 0.00 H new ATOM 0 HE2 LYS A 36 29.277 -0.163 -3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 36 28.107 -0.537 -5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 29.436 -2.445 -4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 30.043 -1.662 -6.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 30.883 -1.561 -4.839 1.00 0.00 H new ATOM 453 N HIS A 37 33.195 4.809 -6.662 1.00 0.00 N ATOM 454 CA HIS A 37 33.605 5.938 -7.498 1.00 0.00 C ATOM 455 C HIS A 37 34.765 6.710 -6.869 1.00 0.00 C ATOM 456 O HIS A 37 35.449 7.482 -7.544 1.00 0.00 O ATOM 457 CB HIS A 37 32.414 6.880 -7.699 1.00 0.00 C ATOM 458 CG HIS A 37 31.237 6.101 -8.223 1.00 0.00 C ATOM 459 ND1 HIS A 37 31.003 5.934 -9.579 1.00 0.00 N ATOM 460 CD2 HIS A 37 30.218 5.439 -7.582 1.00 0.00 C ATOM 461 CE1 HIS A 37 29.883 5.201 -9.710 1.00 0.00 C ATOM 462 NE2 HIS A 37 29.363 4.873 -8.525 1.00 0.00 N ATOM 0 H HIS A 37 32.585 5.058 -5.883 1.00 0.00 H new ATOM 0 HA HIS A 37 33.942 5.545 -8.457 1.00 0.00 H new ATOM 0 HB2 HIS A 37 32.154 7.360 -6.756 1.00 0.00 H new ATOM 0 HB3 HIS A 37 32.679 7.673 -8.398 1.00 0.00 H new ATOM 0 HD2 HIS A 37 30.098 5.368 -6.511 1.00 0.00 H new ATOM 0 HE1 HIS A 37 29.456 4.913 -10.659 1.00 0.00 H new ATOM 0 HE2 HIS A 37 28.521 4.326 -8.348 1.00 0.00 H new ATOM 470 N CYS A 38 34.976 6.497 -5.579 1.00 0.00 N ATOM 471 CA CYS A 38 36.044 7.165 -4.856 1.00 0.00 C ATOM 472 C CYS A 38 37.319 6.327 -4.887 1.00 0.00 C ATOM 473 O CYS A 38 37.696 5.818 -3.844 1.00 0.00 O ATOM 474 CB CYS A 38 35.615 7.397 -3.405 1.00 0.00 C ATOM 475 SG CYS A 38 34.116 8.419 -3.362 1.00 0.00 S ATOM 476 OXT CYS A 38 37.901 6.203 -5.953 1.00 0.00 O ATOM 0 H CYS A 38 34.417 5.862 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 38 36.245 8.123 -5.336 1.00 0.00 H new ATOM 0 HB2 CYS A 38 35.429 6.442 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 38 36.417 7.888 -2.853 1.00 0.00 H new TER 481 CYS A 38