USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 1 ARG N :NH3+ 144:sc= -0.22 (180deg=-0.593) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.7! C(o=-12!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.848 1.527 13.479 1.00 0.00 N ATOM 2 CA ARG A 1 -9.468 1.864 13.173 1.00 0.00 C ATOM 3 C ARG A 1 -9.147 1.517 11.718 1.00 0.00 C ATOM 4 O ARG A 1 -8.008 1.182 11.393 1.00 0.00 O ATOM 5 CB ARG A 1 -8.502 1.117 14.094 1.00 0.00 C ATOM 6 CG ARG A 1 -8.528 1.701 15.507 1.00 0.00 C ATOM 7 CD ARG A 1 -7.559 2.878 15.634 1.00 0.00 C ATOM 8 NE ARG A 1 -8.221 4.009 16.319 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.809 5.281 16.240 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.734 5.593 15.504 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.473 6.243 16.896 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.912 1.179 14.457 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.444 2.373 13.373 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.178 0.788 12.826 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.345 2.936 13.330 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.770 0.061 14.128 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.491 1.176 13.691 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.538 2.030 15.749 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.263 0.928 16.228 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.674 2.572 16.192 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.221 3.189 14.646 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.043 3.808 16.888 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.229 4.862 15.003 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.421 6.562 15.444 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.292 6.006 17.456 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.159 7.212 16.836 1.00 0.00 H new ATOM 22 N GLY A 2 -10.171 1.606 10.882 1.00 0.00 N ATOM 23 CA GLY A 2 -10.010 1.306 9.469 1.00 0.00 C ATOM 24 C GLY A 2 -11.235 0.566 8.924 1.00 0.00 C ATOM 25 O GLY A 2 -11.369 -0.641 9.112 1.00 0.00 O ATOM 0 H GLY A 2 -11.114 1.881 11.155 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.861 2.231 8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.118 0.698 9.322 1.00 0.00 H new ATOM 29 N LEU A 3 -12.097 1.323 8.261 1.00 0.00 N ATOM 30 CA LEU A 3 -13.305 0.755 7.689 1.00 0.00 C ATOM 31 C LEU A 3 -13.082 0.488 6.199 1.00 0.00 C ATOM 32 O LEU A 3 -12.517 -0.540 5.826 1.00 0.00 O ATOM 33 CB LEU A 3 -14.509 1.653 7.978 1.00 0.00 C ATOM 34 CG LEU A 3 -15.307 1.319 9.240 1.00 0.00 C ATOM 35 CD1 LEU A 3 -16.139 2.517 9.698 1.00 0.00 C ATOM 36 CD2 LEU A 3 -16.167 0.071 9.030 1.00 0.00 C ATOM 0 H LEU A 3 -11.982 2.325 8.107 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.532 -0.204 8.155 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.159 2.682 8.055 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.184 1.609 7.123 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.601 1.094 10.040 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.696 2.251 10.597 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.479 3.357 9.915 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.836 2.799 8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.724 -0.145 9.942 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.865 0.244 8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.526 -0.776 8.788 1.00 0.00 H new ATOM 47 N ARG A 4 -13.534 1.432 5.387 1.00 0.00 N ATOM 48 CA ARG A 4 -13.391 1.313 3.946 1.00 0.00 C ATOM 49 C ARG A 4 -13.133 2.686 3.323 1.00 0.00 C ATOM 50 O ARG A 4 -13.840 3.096 2.402 1.00 0.00 O ATOM 51 CB ARG A 4 -14.645 0.701 3.316 1.00 0.00 C ATOM 52 CG ARG A 4 -15.908 1.401 3.821 1.00 0.00 C ATOM 53 CD ARG A 4 -16.750 1.922 2.654 1.00 0.00 C ATOM 54 NE ARG A 4 -18.143 2.146 3.096 1.00 0.00 N ATOM 55 CZ ARG A 4 -19.006 1.165 3.393 1.00 0.00 C ATOM 56 NH1 ARG A 4 -18.624 -0.115 3.295 1.00 0.00 N ATOM 57 NH2 ARG A 4 -20.253 1.463 3.784 1.00 0.00 N ATOM 0 H ARG A 4 -14.000 2.284 5.700 1.00 0.00 H new ATOM 0 HA ARG A 4 -12.543 0.657 3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -14.588 0.783 2.231 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -14.694 -0.362 3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -16.499 0.707 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -15.633 2.229 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -16.326 2.852 2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -16.731 1.206 1.833 1.00 0.00 H new ATOM 0 HE ARG A 4 -18.468 3.109 3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -17.676 -0.343 2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -19.281 -0.862 3.521 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.546 2.437 3.856 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -20.909 0.715 4.010 1.00 0.00 H new ATOM 68 N ARG A 5 -12.119 3.358 3.849 1.00 0.00 N ATOM 69 CA ARG A 5 -11.759 4.677 3.354 1.00 0.00 C ATOM 70 C ARG A 5 -10.957 5.437 4.412 1.00 0.00 C ATOM 71 O ARG A 5 -10.216 6.364 4.085 1.00 0.00 O ATOM 72 CB ARG A 5 -13.004 5.485 2.988 1.00 0.00 C ATOM 73 CG ARG A 5 -13.221 5.503 1.474 1.00 0.00 C ATOM 74 CD ARG A 5 -12.549 6.720 0.837 1.00 0.00 C ATOM 75 NE ARG A 5 -12.925 6.816 -0.590 1.00 0.00 N ATOM 76 CZ ARG A 5 -12.320 7.623 -1.476 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.309 8.409 -1.081 1.00 0.00 N ATOM 78 NH2 ARG A 5 -12.728 7.644 -2.751 1.00 0.00 N ATOM 0 H ARG A 5 -11.536 3.015 4.612 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.152 4.543 2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.877 5.056 3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.901 6.506 3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.819 4.590 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.289 5.518 1.257 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.848 7.627 1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.466 6.639 0.932 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.693 6.232 -0.922 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.001 8.393 -0.109 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.848 9.023 -1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.499 7.047 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.268 8.257 -3.424 1.00 0.00 H new ATOM 89 N LEU A 6 -11.128 5.018 5.657 1.00 0.00 N ATOM 90 CA LEU A 6 -10.428 5.648 6.762 1.00 0.00 C ATOM 91 C LEU A 6 -8.923 5.412 6.608 1.00 0.00 C ATOM 92 O LEU A 6 -8.117 6.120 7.209 1.00 0.00 O ATOM 93 CB LEU A 6 -10.993 5.165 8.098 1.00 0.00 C ATOM 94 CG LEU A 6 -12.406 5.643 8.441 1.00 0.00 C ATOM 95 CD1 LEU A 6 -13.085 4.686 9.421 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.387 7.081 8.965 1.00 0.00 C ATOM 0 H LEU A 6 -11.742 4.249 5.925 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.585 6.727 6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.989 4.075 8.099 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.319 5.486 8.892 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.998 5.642 7.526 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.087 5.049 9.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.151 3.694 8.974 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.502 4.632 10.340 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.404 7.396 9.201 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.773 7.132 9.864 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.971 7.740 8.203 1.00 0.00 H new ATOM 107 N GLY A 7 -8.593 4.414 5.802 1.00 0.00 N ATOM 108 CA GLY A 7 -7.200 4.075 5.563 1.00 0.00 C ATOM 109 C GLY A 7 -7.050 2.597 5.194 1.00 0.00 C ATOM 110 O GLY A 7 -6.047 2.201 4.605 1.00 0.00 O ATOM 0 H GLY A 7 -9.266 3.829 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.804 4.696 4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.611 4.293 6.454 1.00 0.00 H new ATOM 114 N ARG A 8 -8.063 1.825 5.554 1.00 0.00 N ATOM 115 CA ARG A 8 -8.058 0.401 5.268 1.00 0.00 C ATOM 116 C ARG A 8 -8.566 0.142 3.848 1.00 0.00 C ATOM 117 O ARG A 8 -8.812 -1.002 3.472 1.00 0.00 O ATOM 118 CB ARG A 8 -8.933 -0.365 6.263 1.00 0.00 C ATOM 119 CG ARG A 8 -8.399 -1.781 6.486 1.00 0.00 C ATOM 120 CD ARG A 8 -7.877 -1.952 7.915 1.00 0.00 C ATOM 121 NE ARG A 8 -6.838 -3.005 7.954 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.089 -4.315 7.815 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.347 -4.738 7.630 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.084 -5.198 7.864 1.00 0.00 N ATOM 0 H ARG A 8 -8.894 2.159 6.042 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.030 0.049 5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.964 0.170 7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.956 -0.413 5.891 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.190 -2.506 6.295 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.599 -1.988 5.776 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.464 -1.010 8.275 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.698 -2.216 8.581 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.870 -2.716 8.096 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.112 -4.064 7.595 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.540 -5.734 7.524 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.127 -4.874 8.007 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.275 -6.194 7.758 1.00 0.00 H new ATOM 135 N LYS A 9 -8.710 1.226 3.099 1.00 0.00 N ATOM 136 CA LYS A 9 -9.185 1.130 1.729 1.00 0.00 C ATOM 137 C LYS A 9 -8.252 1.927 0.815 1.00 0.00 C ATOM 138 O LYS A 9 -7.899 1.467 -0.271 1.00 0.00 O ATOM 139 CB LYS A 9 -10.650 1.561 1.639 1.00 0.00 C ATOM 140 CG LYS A 9 -11.174 1.427 0.209 1.00 0.00 C ATOM 141 CD LYS A 9 -11.972 0.133 0.034 1.00 0.00 C ATOM 142 CE LYS A 9 -11.150 -0.922 -0.710 1.00 0.00 C ATOM 143 NZ LYS A 9 -11.680 -1.122 -2.077 1.00 0.00 N ATOM 0 H LYS A 9 -8.506 2.174 3.415 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.160 0.095 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.254 0.951 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.750 2.594 1.971 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.805 2.282 -0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.338 1.440 -0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.266 -0.252 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.890 0.339 -0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.107 -0.610 -0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.175 -1.864 -0.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.111 -1.841 -2.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.669 -1.440 -2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.633 -0.225 -2.602 1.00 0.00 H new ATOM 153 N ILE A 10 -7.880 3.108 1.286 1.00 0.00 N ATOM 154 CA ILE A 10 -6.995 3.972 0.523 1.00 0.00 C ATOM 155 C ILE A 10 -5.829 3.148 -0.024 1.00 0.00 C ATOM 156 O ILE A 10 -5.546 3.185 -1.220 1.00 0.00 O ATOM 157 CB ILE A 10 -6.560 5.171 1.368 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.771 5.932 1.910 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.616 6.083 0.582 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.374 6.835 3.079 1.00 0.00 C ATOM 0 H ILE A 10 -8.175 3.487 2.186 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.518 4.390 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.005 4.796 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.212 6.533 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.534 5.224 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.322 6.927 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.728 5.522 0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.124 6.450 -0.310 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.254 7.364 3.445 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.955 6.228 3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.629 7.557 2.744 1.00 0.00 H new ATOM 171 N ALA A 11 -5.185 2.424 0.878 1.00 0.00 N ATOM 172 CA ALA A 11 -4.055 1.590 0.502 1.00 0.00 C ATOM 173 C ALA A 11 -3.752 0.607 1.634 1.00 0.00 C ATOM 174 O ALA A 11 -4.388 0.650 2.686 1.00 0.00 O ATOM 175 CB ALA A 11 -2.855 2.478 0.164 1.00 0.00 C ATOM 0 H ALA A 11 -5.424 2.397 1.869 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.289 1.005 -0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.008 1.853 -0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.112 3.137 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.590 3.078 1.035 1.00 0.00 H new ATOM 181 N HIS A 12 -2.779 -0.257 1.380 1.00 0.00 N ATOM 182 CA HIS A 12 -2.385 -1.249 2.365 1.00 0.00 C ATOM 183 C HIS A 12 -0.884 -1.525 2.243 1.00 0.00 C ATOM 184 O HIS A 12 -0.183 -1.623 3.249 1.00 0.00 O ATOM 185 CB HIS A 12 -3.232 -2.516 2.231 1.00 0.00 C ATOM 186 CG HIS A 12 -2.610 -3.581 1.358 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.310 -3.502 0.889 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.122 -4.750 0.878 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.064 -4.579 0.157 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.187 -5.352 0.152 1.00 0.00 N ATOM 0 H HIS A 12 -2.253 -0.290 0.507 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.569 -0.863 3.368 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.407 -2.931 3.224 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.206 -2.248 1.822 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.119 -5.123 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.136 -4.805 -0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.292 -6.245 -0.330 1.00 0.00 H new ATOM 197 N GLY A 13 -0.434 -1.641 1.002 1.00 0.00 N ATOM 198 CA GLY A 13 0.968 -1.902 0.735 1.00 0.00 C ATOM 199 C GLY A 13 1.792 -0.614 0.824 1.00 0.00 C ATOM 200 O GLY A 13 3.017 -0.664 0.941 1.00 0.00 O ATOM 0 H GLY A 13 -1.018 -1.559 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.348 -2.632 1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.078 -2.340 -0.257 1.00 0.00 H new ATOM 204 N VAL A 14 1.089 0.506 0.766 1.00 0.00 N ATOM 205 CA VAL A 14 1.738 1.802 0.838 1.00 0.00 C ATOM 206 C VAL A 14 2.362 1.980 2.223 1.00 0.00 C ATOM 207 O VAL A 14 3.390 2.640 2.366 1.00 0.00 O ATOM 208 CB VAL A 14 0.742 2.909 0.484 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.124 3.272 1.691 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.464 4.142 -0.064 1.00 0.00 C ATOM 0 H VAL A 14 0.074 0.542 0.670 1.00 0.00 H new ATOM 0 HA VAL A 14 2.545 1.864 0.108 1.00 0.00 H new ATOM 0 HB VAL A 14 0.085 2.531 -0.299 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.823 4.061 1.413 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.680 2.393 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.513 3.621 2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.733 4.913 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.156 4.522 0.687 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.018 3.870 -0.963 1.00 0.00 H new ATOM 220 N LYS A 15 1.713 1.378 3.210 1.00 0.00 N ATOM 221 CA LYS A 15 2.190 1.461 4.579 1.00 0.00 C ATOM 222 C LYS A 15 3.579 0.824 4.670 1.00 0.00 C ATOM 223 O LYS A 15 4.358 1.153 5.562 1.00 0.00 O ATOM 224 CB LYS A 15 1.170 0.851 5.540 1.00 0.00 C ATOM 225 CG LYS A 15 1.232 1.528 6.912 1.00 0.00 C ATOM 226 CD LYS A 15 -0.069 1.319 7.687 1.00 0.00 C ATOM 227 CE LYS A 15 -0.043 -0.004 8.455 1.00 0.00 C ATOM 228 NZ LYS A 15 0.327 0.227 9.871 1.00 0.00 N ATOM 0 H LYS A 15 0.861 0.831 3.088 1.00 0.00 H new ATOM 0 HA LYS A 15 2.296 2.502 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.167 0.955 5.125 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.361 -0.217 5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.068 1.124 7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.417 2.595 6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.219 2.145 8.383 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.913 1.327 6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.021 -0.482 8.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.671 -0.686 7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.340 -0.680 10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.270 0.663 9.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.369 0.861 10.313 1.00 0.00 H new ATOM 238 N LYS A 16 3.844 -0.078 3.736 1.00 0.00 N ATOM 239 CA LYS A 16 5.123 -0.765 3.701 1.00 0.00 C ATOM 240 C LYS A 16 5.941 -0.247 2.515 1.00 0.00 C ATOM 241 O LYS A 16 7.151 -0.058 2.627 1.00 0.00 O ATOM 242 CB LYS A 16 4.918 -2.281 3.691 1.00 0.00 C ATOM 243 CG LYS A 16 3.481 -2.637 3.305 1.00 0.00 C ATOM 244 CD LYS A 16 2.491 -2.146 4.363 1.00 0.00 C ATOM 245 CE LYS A 16 1.615 -3.294 4.868 1.00 0.00 C ATOM 246 NZ LYS A 16 2.111 -3.790 6.172 1.00 0.00 N ATOM 0 H LYS A 16 3.194 -0.349 2.998 1.00 0.00 H new ATOM 0 HA LYS A 16 5.696 -0.551 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.612 -2.741 2.987 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.146 -2.689 4.676 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.239 -2.191 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.389 -3.717 3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.035 -1.704 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.862 -1.362 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.584 -2.955 4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.614 -4.105 4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.505 -4.569 6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.087 -4.132 6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.090 -3.018 6.868 1.00 0.00 H new ATOM 256 N TYR A 17 5.247 -0.033 1.406 1.00 0.00 N ATOM 257 CA TYR A 17 5.895 0.459 0.202 1.00 0.00 C ATOM 258 C TYR A 17 6.065 1.976 0.252 1.00 0.00 C ATOM 259 O TYR A 17 7.135 2.496 -0.062 1.00 0.00 O ATOM 260 CB TYR A 17 4.960 0.099 -0.955 1.00 0.00 C ATOM 261 CG TYR A 17 5.200 -1.294 -1.540 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.265 -2.391 -0.705 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.353 -1.455 -2.903 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.491 -3.703 -1.256 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.579 -2.765 -3.453 1.00 0.00 C ATOM 266 CZ TYR A 17 5.637 -3.825 -2.602 1.00 0.00 C ATOM 267 OH TYR A 17 5.852 -5.063 -3.123 1.00 0.00 O ATOM 0 H TYR A 17 4.243 -0.191 1.316 1.00 0.00 H new ATOM 0 HA TYR A 17 6.886 0.019 0.092 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.929 0.163 -0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.077 0.839 -1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.146 -2.266 0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.303 -0.597 -3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.543 -4.570 -0.614 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.700 -2.904 -4.517 1.00 0.00 H new ATOM 0 HH TYR A 17 5.936 -4.998 -4.097 1.00 0.00 H new ATOM 276 N GLY A 18 4.992 2.648 0.648 1.00 0.00 N ATOM 277 CA GLY A 18 5.011 4.098 0.744 1.00 0.00 C ATOM 278 C GLY A 18 6.283 4.587 1.439 1.00 0.00 C ATOM 279 O GLY A 18 6.937 5.513 0.962 1.00 0.00 O ATOM 0 H GLY A 18 4.105 2.215 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.948 4.532 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.136 4.441 1.297 1.00 0.00 H new ATOM 283 N PRO A 19 6.605 3.924 2.582 1.00 0.00 N ATOM 284 CA PRO A 19 7.789 4.282 3.345 1.00 0.00 C ATOM 285 C PRO A 19 9.058 3.779 2.656 1.00 0.00 C ATOM 286 O PRO A 19 10.104 4.422 2.731 1.00 0.00 O ATOM 287 CB PRO A 19 7.572 3.661 4.716 1.00 0.00 C ATOM 288 CG PRO A 19 6.504 2.596 4.531 1.00 0.00 C ATOM 289 CD PRO A 19 5.854 2.822 3.174 1.00 0.00 C ATOM 0 HA PRO A 19 7.929 5.360 3.426 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.495 3.225 5.097 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.252 4.412 5.438 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.944 1.600 4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.761 2.658 5.326 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.910 1.927 2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.798 3.073 3.278 1.00 0.00 H new ATOM 294 N THR A 20 8.926 2.636 2.002 1.00 0.00 N ATOM 295 CA THR A 20 10.050 2.041 1.299 1.00 0.00 C ATOM 296 C THR A 20 10.197 2.658 -0.094 1.00 0.00 C ATOM 297 O THR A 20 10.241 1.940 -1.093 1.00 0.00 O ATOM 298 CB THR A 20 9.844 0.524 1.273 1.00 0.00 C ATOM 299 OG1 THR A 20 11.165 -0.005 1.232 1.00 0.00 O ATOM 300 CG2 THR A 20 9.208 0.043 -0.032 1.00 0.00 C ATOM 0 H THR A 20 8.057 2.105 1.944 1.00 0.00 H new ATOM 0 HA THR A 20 10.989 2.247 1.812 1.00 0.00 H new ATOM 0 HB THR A 20 9.216 0.228 2.113 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.125 -0.984 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.084 -1.039 0.001 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.234 0.516 -0.158 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.852 0.309 -0.870 1.00 0.00 H new ATOM 308 N VAL A 21 10.265 3.981 -0.117 1.00 0.00 N ATOM 309 CA VAL A 21 10.405 4.702 -1.370 1.00 0.00 C ATOM 310 C VAL A 21 11.547 4.087 -2.182 1.00 0.00 C ATOM 311 O VAL A 21 12.105 3.061 -1.797 1.00 0.00 O ATOM 312 CB VAL A 21 10.601 6.195 -1.095 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.834 6.628 0.154 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.087 6.539 -0.974 1.00 0.00 C ATOM 0 H VAL A 21 10.226 4.573 0.713 1.00 0.00 H new ATOM 0 HA VAL A 21 9.497 4.612 -1.967 1.00 0.00 H new ATOM 0 HB VAL A 21 10.197 6.748 -1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.991 7.693 0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.770 6.436 0.013 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.193 6.064 1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.199 7.606 -0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.526 5.972 -0.153 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.596 6.285 -1.904 1.00 0.00 H new ATOM 324 N LEU A 22 11.861 4.742 -3.291 1.00 0.00 N ATOM 325 CA LEU A 22 12.926 4.274 -4.161 1.00 0.00 C ATOM 326 C LEU A 22 12.321 3.479 -5.318 1.00 0.00 C ATOM 327 O LEU A 22 12.261 3.965 -6.446 1.00 0.00 O ATOM 328 CB LEU A 22 13.968 3.494 -3.357 1.00 0.00 C ATOM 329 CG LEU A 22 15.381 3.459 -3.945 1.00 0.00 C ATOM 330 CD1 LEU A 22 16.213 4.641 -3.442 1.00 0.00 C ATOM 331 CD2 LEU A 22 16.061 2.119 -3.662 1.00 0.00 C ATOM 0 H LEU A 22 11.396 5.593 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 22 13.460 5.117 -4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.023 3.924 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.617 2.468 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 22 15.302 3.557 -5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 22 17.212 4.593 -3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.734 5.575 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 22 16.286 4.599 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 22 17.063 2.122 -4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 22 16.128 1.965 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.478 1.314 -4.108 1.00 0.00 H new ATOM 342 N ARG A 23 11.886 2.267 -4.999 1.00 0.00 N ATOM 343 CA ARG A 23 11.286 1.401 -5.999 1.00 0.00 C ATOM 344 C ARG A 23 9.835 1.807 -6.252 1.00 0.00 C ATOM 345 O ARG A 23 9.120 1.139 -6.997 1.00 0.00 O ATOM 346 CB ARG A 23 11.328 -0.064 -5.554 1.00 0.00 C ATOM 347 CG ARG A 23 10.671 -0.240 -4.184 1.00 0.00 C ATOM 348 CD ARG A 23 11.725 -0.398 -3.086 1.00 0.00 C ATOM 349 NE ARG A 23 11.734 -1.793 -2.592 1.00 0.00 N ATOM 350 CZ ARG A 23 12.641 -2.281 -1.735 1.00 0.00 C ATOM 351 NH1 ARG A 23 13.620 -1.489 -1.272 1.00 0.00 N ATOM 352 NH2 ARG A 23 12.572 -3.559 -1.340 1.00 0.00 N ATOM 0 H ARG A 23 11.938 1.866 -4.063 1.00 0.00 H new ATOM 0 HA ARG A 23 11.862 1.508 -6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.817 -0.686 -6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.362 -0.405 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.040 0.622 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.021 -1.115 -4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.709 -0.134 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.512 0.286 -2.265 1.00 0.00 H new ATOM 0 HE ARG A 23 11.004 -2.423 -2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.674 -0.516 -1.572 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.311 -1.860 -0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.828 -4.162 -1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.263 -3.929 -0.688 1.00 0.00 H new ATOM 363 N ILE A 24 9.440 2.902 -5.619 1.00 0.00 N ATOM 364 CA ILE A 24 8.086 3.405 -5.766 1.00 0.00 C ATOM 365 C ILE A 24 8.135 4.900 -6.095 1.00 0.00 C ATOM 366 O ILE A 24 7.405 5.373 -6.964 1.00 0.00 O ATOM 367 CB ILE A 24 7.253 3.076 -4.526 1.00 0.00 C ATOM 368 CG1 ILE A 24 8.013 3.425 -3.246 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.799 1.615 -4.544 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.066 3.976 -2.178 1.00 0.00 C ATOM 0 H ILE A 24 10.035 3.455 -5.003 1.00 0.00 H new ATOM 0 HA ILE A 24 7.585 2.910 -6.598 1.00 0.00 H new ATOM 0 HB ILE A 24 6.355 3.693 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.518 2.537 -2.866 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.785 4.162 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.209 1.406 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.192 1.433 -5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.672 0.963 -4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.633 4.216 -1.278 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.580 4.877 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.309 3.228 -1.942 1.00 0.00 H new ATOM 381 N ILE A 25 9.003 5.602 -5.381 1.00 0.00 N ATOM 382 CA ILE A 25 9.157 7.033 -5.587 1.00 0.00 C ATOM 383 C ILE A 25 10.497 7.302 -6.276 1.00 0.00 C ATOM 384 O ILE A 25 10.661 8.324 -6.941 1.00 0.00 O ATOM 385 CB ILE A 25 8.983 7.783 -4.265 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.291 6.904 -3.221 1.00 0.00 C ATOM 387 CG2 ILE A 25 8.245 9.106 -4.480 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.017 7.690 -1.937 1.00 0.00 C ATOM 0 H ILE A 25 9.607 5.207 -4.660 1.00 0.00 H new ATOM 0 HA ILE A 25 8.377 7.411 -6.248 1.00 0.00 H new ATOM 0 HB ILE A 25 9.972 8.024 -3.876 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.353 6.523 -3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.916 6.040 -2.996 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.134 9.620 -3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.815 9.733 -5.166 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.260 8.909 -4.902 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.525 7.042 -1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.959 8.049 -1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.372 8.540 -2.161 1.00 0.00 H new ATOM 399 N ARG A 26 11.420 6.369 -6.092 1.00 0.00 N ATOM 400 CA ARG A 26 12.739 6.494 -6.688 1.00 0.00 C ATOM 401 C ARG A 26 13.274 7.915 -6.496 1.00 0.00 C ATOM 402 O ARG A 26 14.208 8.328 -7.184 1.00 0.00 O ATOM 403 CB ARG A 26 12.702 6.169 -8.183 1.00 0.00 C ATOM 404 CG ARG A 26 11.468 5.333 -8.531 1.00 0.00 C ATOM 405 CD ARG A 26 11.870 3.992 -9.146 1.00 0.00 C ATOM 406 NE ARG A 26 11.479 3.953 -10.575 1.00 0.00 N ATOM 407 CZ ARG A 26 12.233 4.435 -11.572 1.00 0.00 C ATOM 408 NH1 ARG A 26 13.420 4.994 -11.307 1.00 0.00 N ATOM 409 NH2 ARG A 26 11.797 4.356 -12.838 1.00 0.00 N ATOM 0 H ARG A 26 11.280 5.524 -5.539 1.00 0.00 H new ATOM 0 HA ARG A 26 13.397 5.782 -6.190 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.694 7.094 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.605 5.626 -8.463 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.875 5.162 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.837 5.883 -9.229 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.946 3.847 -9.051 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.389 3.176 -8.606 1.00 0.00 H new ATOM 0 HE ARG A 26 10.581 3.533 -10.814 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.752 5.054 -10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.992 5.360 -12.068 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.893 3.930 -13.040 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.370 4.722 -13.598 1.00 0.00 H new ATOM 420 N ILE A 27 12.663 8.623 -5.559 1.00 0.00 N ATOM 421 CA ILE A 27 13.067 9.987 -5.268 1.00 0.00 C ATOM 422 C ILE A 27 13.516 10.081 -3.809 1.00 0.00 C ATOM 423 O ILE A 27 14.603 10.578 -3.520 1.00 0.00 O ATOM 424 CB ILE A 27 11.949 10.967 -5.632 1.00 0.00 C ATOM 425 CG1 ILE A 27 11.502 10.775 -7.082 1.00 0.00 C ATOM 426 CG2 ILE A 27 12.370 12.409 -5.347 1.00 0.00 C ATOM 427 CD1 ILE A 27 9.986 10.595 -7.170 1.00 0.00 C ATOM 0 H ILE A 27 11.890 8.277 -4.991 1.00 0.00 H new ATOM 0 HA ILE A 27 13.921 10.271 -5.884 1.00 0.00 H new ATOM 0 HB ILE A 27 11.087 10.753 -4.999 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.804 11.637 -7.676 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.000 9.904 -7.507 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.558 13.085 -5.614 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.599 12.518 -4.287 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.254 12.653 -5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.695 10.461 -8.212 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.690 9.718 -6.595 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.491 11.478 -6.766 1.00 0.00 H new ATOM 438 N ALA A 28 12.656 9.595 -2.924 1.00 0.00 N ATOM 439 CA ALA A 28 12.952 9.619 -1.503 1.00 0.00 C ATOM 440 C ALA A 28 13.064 11.071 -1.033 1.00 0.00 C ATOM 441 O ALA A 28 13.875 11.385 -0.164 1.00 0.00 O ATOM 442 CB ALA A 28 14.226 8.819 -1.232 1.00 0.00 C ATOM 0 H ALA A 28 11.755 9.183 -3.165 1.00 0.00 H new ATOM 0 HA ALA A 28 12.147 9.151 -0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.447 8.838 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.084 7.788 -1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.057 9.260 -1.783 1.00 0.00 H new ATOM 448 N GLY A 29 12.238 11.918 -1.629 1.00 0.00 N ATOM 449 CA GLY A 29 12.235 13.329 -1.282 1.00 0.00 C ATOM 450 C GLY A 29 11.578 13.557 0.080 1.00 0.00 C ATOM 451 O GLY A 29 11.785 14.596 0.707 1.00 0.00 O ATOM 0 H GLY A 29 11.566 11.654 -2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.258 13.705 -1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.701 13.894 -2.046 1.00 0.00 H new TER 455 GLY A 29