USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 HIS : no HD1:sc= -0.0146 X(o=-0.015,f=-0.015) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 11 HIS : no HE2:sc= 0.308 K(o=0.31,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 4:sc= 0.781 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -11.129 -6.943 -3.850 1.00 0.00 N ATOM 24 CA PHE A 2 -10.714 -5.551 -4.010 1.00 0.00 C ATOM 25 C PHE A 2 -10.266 -4.931 -2.690 1.00 0.00 C ATOM 26 O PHE A 2 -9.350 -4.107 -2.671 1.00 0.00 O ATOM 27 CB PHE A 2 -11.881 -4.739 -4.571 1.00 0.00 C ATOM 28 CG PHE A 2 -12.187 -5.187 -5.980 1.00 0.00 C ATOM 29 CD1 PHE A 2 -11.436 -4.689 -7.052 1.00 0.00 C ATOM 30 CD2 PHE A 2 -13.225 -6.097 -6.217 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.722 -5.101 -8.358 1.00 0.00 C ATOM 32 CE2 PHE A 2 -13.511 -6.509 -7.524 1.00 0.00 C ATOM 33 CZ PHE A 2 -12.760 -6.010 -8.596 1.00 0.00 C ATOM 0 HA PHE A 2 -9.865 -5.534 -4.694 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.761 -4.866 -3.940 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.634 -3.677 -4.563 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.636 -3.987 -6.870 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -13.805 -6.481 -5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.141 -4.717 -9.184 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -14.311 -7.212 -7.706 1.00 0.00 H new ATOM 0 HZ PHE A 2 -12.981 -6.326 -9.605 1.00 0.00 H new ATOM 43 N HIS A 3 -10.902 -5.310 -1.589 1.00 0.00 N ATOM 44 CA HIS A 3 -10.532 -4.753 -0.291 1.00 0.00 C ATOM 45 C HIS A 3 -9.060 -5.019 0.018 1.00 0.00 C ATOM 46 O HIS A 3 -8.302 -4.093 0.309 1.00 0.00 O ATOM 47 CB HIS A 3 -11.400 -5.399 0.790 1.00 0.00 C ATOM 48 CG HIS A 3 -12.843 -5.044 0.552 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.365 -3.807 0.890 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.883 -5.757 0.008 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.668 -3.810 0.550 1.00 0.00 C ATOM 52 NE2 HIS A 3 -15.035 -4.974 0.009 1.00 0.00 N ATOM 0 H HIS A 3 -11.663 -5.988 -1.565 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.689 -3.675 -0.313 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.273 -6.481 0.775 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.088 -5.055 1.776 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.818 -6.769 -0.363 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.335 -2.973 0.697 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.961 -5.234 -0.331 1.00 0.00 H new ATOM 60 N HIS A 4 -8.659 -6.287 -0.040 1.00 0.00 N ATOM 61 CA HIS A 4 -7.272 -6.657 0.240 1.00 0.00 C ATOM 62 C HIS A 4 -6.335 -6.202 -0.878 1.00 0.00 C ATOM 63 O HIS A 4 -5.241 -5.702 -0.621 1.00 0.00 O ATOM 64 CB HIS A 4 -7.163 -8.174 0.412 1.00 0.00 C ATOM 65 CG HIS A 4 -7.839 -8.584 1.692 1.00 0.00 C ATOM 66 ND1 HIS A 4 -7.372 -8.183 2.934 1.00 0.00 N ATOM 67 CD2 HIS A 4 -8.945 -9.359 1.940 1.00 0.00 C ATOM 68 CE1 HIS A 4 -8.188 -8.714 3.864 1.00 0.00 C ATOM 69 NE2 HIS A 4 -9.162 -9.440 3.312 1.00 0.00 N ATOM 0 H HIS A 4 -9.268 -7.070 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.972 -6.157 1.161 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.626 -8.681 -0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.115 -8.474 0.429 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.554 -9.834 1.185 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.069 -8.570 4.928 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.906 -9.946 3.793 1.00 0.00 H new ATOM 77 N ILE A 5 -6.768 -6.400 -2.119 1.00 0.00 N ATOM 78 CA ILE A 5 -5.957 -6.027 -3.275 1.00 0.00 C ATOM 79 C ILE A 5 -5.744 -4.514 -3.333 1.00 0.00 C ATOM 80 O ILE A 5 -4.633 -4.049 -3.584 1.00 0.00 O ATOM 81 CB ILE A 5 -6.641 -6.488 -4.569 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.650 -8.020 -4.633 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.882 -5.941 -5.788 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.549 -8.479 -5.782 1.00 0.00 C ATOM 0 H ILE A 5 -7.671 -6.814 -2.350 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.988 -6.515 -3.174 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.664 -6.112 -4.578 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.637 -8.394 -4.779 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.009 -8.432 -3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.374 -6.273 -6.702 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.876 -4.852 -5.754 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.856 -6.310 -5.774 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.555 -9.568 -5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.564 -8.117 -5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.170 -8.079 -6.723 1.00 0.00 H new ATOM 96 N PHE A 6 -6.807 -3.756 -3.089 1.00 0.00 N ATOM 97 CA PHE A 6 -6.715 -2.299 -3.106 1.00 0.00 C ATOM 98 C PHE A 6 -5.836 -1.795 -1.965 1.00 0.00 C ATOM 99 O PHE A 6 -4.991 -0.920 -2.154 1.00 0.00 O ATOM 100 CB PHE A 6 -8.113 -1.690 -2.992 1.00 0.00 C ATOM 101 CG PHE A 6 -8.023 -0.187 -3.127 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.854 0.392 -4.388 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.112 0.624 -1.989 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.771 1.784 -4.515 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.028 2.017 -2.115 1.00 0.00 C ATOM 106 CZ PHE A 6 -7.859 2.597 -3.377 1.00 0.00 C ATOM 0 H PHE A 6 -7.736 -4.121 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.261 -1.994 -4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.762 -2.097 -3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.558 -1.953 -2.033 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.787 -0.235 -5.265 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.245 0.176 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.639 2.231 -5.489 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.094 2.643 -1.238 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.796 3.671 -3.474 1.00 0.00 H new ATOM 116 N ARG A 7 -6.054 -2.350 -0.778 1.00 0.00 N ATOM 117 CA ARG A 7 -5.291 -1.954 0.402 1.00 0.00 C ATOM 118 C ARG A 7 -3.820 -2.334 0.256 1.00 0.00 C ATOM 119 O ARG A 7 -2.936 -1.599 0.699 1.00 0.00 O ATOM 120 CB ARG A 7 -5.872 -2.624 1.653 1.00 0.00 C ATOM 121 CG ARG A 7 -7.274 -2.070 1.965 1.00 0.00 C ATOM 122 CD ARG A 7 -7.172 -0.741 2.727 1.00 0.00 C ATOM 123 NE ARG A 7 -8.495 -0.306 3.172 1.00 0.00 N ATOM 124 CZ ARG A 7 -8.751 0.979 3.400 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.819 1.873 3.219 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.937 1.344 3.806 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.751 -3.074 -0.606 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.361 -0.871 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.927 -3.702 1.502 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.211 -2.454 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.827 -1.922 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.833 -2.794 2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.512 -0.857 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.729 0.020 2.085 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.232 -0.998 3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.893 1.587 2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.016 2.858 3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.665 0.644 3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.135 2.329 3.981 1.00 0.00 H new ATOM 140 N GLY A 8 -3.563 -3.475 -0.372 1.00 0.00 N ATOM 141 CA GLY A 8 -2.195 -3.936 -0.578 1.00 0.00 C ATOM 142 C GLY A 8 -1.355 -2.868 -1.271 1.00 0.00 C ATOM 143 O GLY A 8 -0.160 -2.740 -1.013 1.00 0.00 O ATOM 0 H GLY A 8 -4.280 -4.096 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.745 -4.191 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.201 -4.845 -1.179 1.00 0.00 H new ATOM 147 N ILE A 9 -1.990 -2.099 -2.148 1.00 0.00 N ATOM 148 CA ILE A 9 -1.286 -1.043 -2.870 1.00 0.00 C ATOM 149 C ILE A 9 -0.771 0.005 -1.889 1.00 0.00 C ATOM 150 O ILE A 9 0.368 0.462 -1.993 1.00 0.00 O ATOM 151 CB ILE A 9 -2.219 -0.387 -3.890 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.848 -1.467 -4.782 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.436 0.606 -4.753 1.00 0.00 C ATOM 154 CD1 ILE A 9 -1.766 -2.328 -5.447 1.00 0.00 C ATOM 0 H ILE A 9 -2.981 -2.184 -2.376 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.440 -1.483 -3.398 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.007 0.148 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.505 -2.099 -4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.466 -0.997 -5.547 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.108 1.068 -5.476 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.001 1.377 -4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.640 0.081 -5.281 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.238 -3.085 -6.073 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.125 -1.696 -6.062 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.166 -2.815 -4.679 1.00 0.00 H new ATOM 166 N VAL A 10 -1.621 0.387 -0.945 1.00 0.00 N ATOM 167 CA VAL A 10 -1.244 1.389 0.044 1.00 0.00 C ATOM 168 C VAL A 10 -0.045 0.908 0.859 1.00 0.00 C ATOM 169 O VAL A 10 0.913 1.652 1.066 1.00 0.00 O ATOM 170 CB VAL A 10 -2.420 1.669 0.985 1.00 0.00 C ATOM 171 CG1 VAL A 10 -1.982 2.643 2.083 1.00 0.00 C ATOM 172 CG2 VAL A 10 -3.576 2.283 0.193 1.00 0.00 C ATOM 0 H VAL A 10 -2.568 0.022 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.974 2.305 -0.481 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.746 0.734 1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.821 2.840 2.750 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.161 2.205 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.652 3.578 1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.412 2.482 0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.248 3.216 -0.264 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.893 1.589 -0.586 1.00 0.00 H new ATOM 182 N HIS A 11 -0.099 -0.342 1.311 1.00 0.00 N ATOM 183 CA HIS A 11 0.996 -0.909 2.094 1.00 0.00 C ATOM 184 C HIS A 11 2.250 -1.053 1.234 1.00 0.00 C ATOM 185 O HIS A 11 3.355 -0.730 1.668 1.00 0.00 O ATOM 186 CB HIS A 11 0.587 -2.279 2.644 1.00 0.00 C ATOM 187 CG HIS A 11 -0.393 -2.098 3.773 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.721 -1.767 3.555 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.249 -2.195 5.134 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.318 -1.677 4.757 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.466 -1.929 5.754 1.00 0.00 N ATOM 0 H HIS A 11 -0.881 -0.977 1.151 1.00 0.00 H new ATOM 0 HA HIS A 11 1.215 -0.236 2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.139 -2.881 1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.467 -2.818 2.995 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.165 -1.619 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.669 -2.441 5.646 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.360 -1.431 4.899 1.00 0.00 H new ATOM 199 N VAL A 12 2.065 -1.541 0.014 1.00 0.00 N ATOM 200 CA VAL A 12 3.186 -1.727 -0.902 1.00 0.00 C ATOM 201 C VAL A 12 3.857 -0.385 -1.194 1.00 0.00 C ATOM 202 O VAL A 12 5.081 -0.278 -1.162 1.00 0.00 O ATOM 203 CB VAL A 12 2.701 -2.370 -2.210 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.812 -2.304 -3.268 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.325 -3.839 -1.960 1.00 0.00 C ATOM 0 H VAL A 12 1.157 -1.814 -0.363 1.00 0.00 H new ATOM 0 HA VAL A 12 3.914 -2.389 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 12 1.827 -1.826 -2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.461 -2.762 -4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.075 -1.263 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.690 -2.841 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.982 -4.290 -2.891 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.197 -4.381 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.529 -3.889 -1.217 1.00 0.00 H new ATOM 215 N GLY A 13 3.048 0.634 -1.462 1.00 0.00 N ATOM 216 CA GLY A 13 3.571 1.969 -1.747 1.00 0.00 C ATOM 217 C GLY A 13 4.131 2.624 -0.486 1.00 0.00 C ATOM 218 O GLY A 13 5.033 3.459 -0.554 1.00 0.00 O ATOM 0 H GLY A 13 2.031 0.564 -1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.353 1.902 -2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.779 2.592 -2.162 1.00 0.00 H new ATOM 222 N LYS A 14 3.569 2.252 0.657 1.00 0.00 N ATOM 223 CA LYS A 14 3.993 2.821 1.933 1.00 0.00 C ATOM 224 C LYS A 14 5.508 2.695 2.101 1.00 0.00 C ATOM 225 O LYS A 14 6.171 3.636 2.533 1.00 0.00 O ATOM 226 CB LYS A 14 3.299 2.103 3.093 1.00 0.00 C ATOM 227 CG LYS A 14 3.652 2.797 4.410 1.00 0.00 C ATOM 228 CD LYS A 14 2.901 2.121 5.560 1.00 0.00 C ATOM 229 CE LYS A 14 3.239 2.827 6.874 1.00 0.00 C ATOM 230 NZ LYS A 14 2.494 2.178 7.991 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.821 1.562 0.728 1.00 0.00 H new ATOM 0 HA LYS A 14 3.717 3.875 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.219 2.110 2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.610 1.059 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.727 2.746 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.387 3.853 4.359 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.827 2.160 5.380 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.176 1.068 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.312 2.778 7.061 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.975 3.883 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.723 2.657 8.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.472 2.247 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.767 1.177 8.055 1.00 0.00 H new ATOM 244 N THR A 15 6.049 1.533 1.747 1.00 0.00 N ATOM 245 CA THR A 15 7.488 1.305 1.852 1.00 0.00 C ATOM 246 C THR A 15 8.253 2.240 0.917 1.00 0.00 C ATOM 247 O THR A 15 9.267 2.828 1.297 1.00 0.00 O ATOM 248 CB THR A 15 7.814 -0.146 1.496 1.00 0.00 C ATOM 249 OG1 THR A 15 6.949 -1.016 2.215 1.00 0.00 O ATOM 250 CG2 THR A 15 9.266 -0.450 1.870 1.00 0.00 C ATOM 0 H THR A 15 5.518 0.740 1.387 1.00 0.00 H new ATOM 0 HA THR A 15 7.792 1.507 2.879 1.00 0.00 H new ATOM 0 HB THR A 15 7.675 -0.297 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.156 -1.946 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.498 -1.484 1.616 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.931 0.217 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.405 -0.299 2.940 1.00 0.00 H new ATOM 258 N ILE A 16 7.753 2.372 -0.308 1.00 0.00 N ATOM 259 CA ILE A 16 8.393 3.245 -1.288 1.00 0.00 C ATOM 260 C ILE A 16 8.317 4.692 -0.799 1.00 0.00 C ATOM 261 O ILE A 16 9.306 5.424 -0.843 1.00 0.00 O ATOM 262 CB ILE A 16 7.713 3.089 -2.660 1.00 0.00 C ATOM 263 CG1 ILE A 16 8.206 1.795 -3.326 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.055 4.278 -3.569 1.00 0.00 C ATOM 265 CD1 ILE A 16 8.013 0.613 -2.373 1.00 0.00 C ATOM 0 H ILE A 16 6.917 1.893 -0.643 1.00 0.00 H new ATOM 0 HA ILE A 16 9.441 2.967 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 16 6.634 3.052 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.658 1.620 -4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 16 9.259 1.891 -3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.566 4.150 -4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.708 5.202 -3.106 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.134 4.327 -3.713 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.364 -0.301 -2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.581 0.786 -1.459 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.956 0.511 -2.129 1.00 0.00 H new ATOM 277 N HIS A 17 7.135 5.098 -0.354 1.00 0.00 N ATOM 278 CA HIS A 17 6.937 6.463 0.120 1.00 0.00 C ATOM 279 C HIS A 17 7.920 6.798 1.239 1.00 0.00 C ATOM 280 O HIS A 17 8.558 7.851 1.219 1.00 0.00 O ATOM 281 CB HIS A 17 5.505 6.642 0.625 1.00 0.00 C ATOM 282 CG HIS A 17 5.315 8.055 1.106 1.00 0.00 C ATOM 283 ND1 HIS A 17 5.229 9.132 0.237 1.00 0.00 N ATOM 284 CD2 HIS A 17 5.195 8.581 2.368 1.00 0.00 C ATOM 285 CE1 HIS A 17 5.065 10.241 0.981 1.00 0.00 C ATOM 286 NE2 HIS A 17 5.037 9.961 2.288 1.00 0.00 N ATOM 0 H HIS A 17 6.304 4.508 -0.311 1.00 0.00 H new ATOM 0 HA HIS A 17 7.114 7.141 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.796 6.420 -0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.303 5.941 1.435 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.220 8.010 3.284 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.968 11.236 0.572 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.924 10.618 3.060 1.00 0.00 H new ATOM 294 N ARG A 18 8.044 5.897 2.206 1.00 0.00 N ATOM 295 CA ARG A 18 8.955 6.117 3.323 1.00 0.00 C ATOM 296 C ARG A 18 10.397 6.189 2.830 1.00 0.00 C ATOM 297 O ARG A 18 11.180 7.020 3.290 1.00 0.00 O ATOM 298 CB ARG A 18 8.815 4.983 4.340 1.00 0.00 C ATOM 299 CG ARG A 18 7.475 5.109 5.064 1.00 0.00 C ATOM 300 CD ARG A 18 7.314 3.943 6.044 1.00 0.00 C ATOM 301 NE ARG A 18 7.166 2.689 5.315 1.00 0.00 N ATOM 302 CZ ARG A 18 7.119 1.524 5.953 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.207 1.490 7.255 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.986 0.415 5.278 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.531 5.016 2.240 1.00 0.00 H new ATOM 0 HA ARG A 18 8.699 7.064 3.798 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.879 4.019 3.836 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.634 5.022 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.426 6.057 5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.658 5.107 4.343 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.181 3.889 6.702 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.443 4.109 6.678 1.00 0.00 H new ATOM 0 HE ARG A 18 7.097 2.706 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.312 2.357 7.782 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.171 0.596 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.918 0.442 4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.950 -0.479 5.768 1.00 0.00 H new ATOM 318 N LEU A 19 10.747 5.313 1.892 1.00 0.00 N ATOM 319 CA LEU A 19 12.102 5.294 1.350 1.00 0.00 C ATOM 320 C LEU A 19 12.421 6.616 0.657 1.00 0.00 C ATOM 321 O LEU A 19 13.504 7.173 0.832 1.00 0.00 O ATOM 322 CB LEU A 19 12.250 4.135 0.356 1.00 0.00 C ATOM 323 CG LEU A 19 13.672 4.138 -0.273 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.222 2.707 -0.354 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.626 4.724 -1.691 1.00 0.00 C ATOM 0 H LEU A 19 10.119 4.614 1.495 1.00 0.00 H new ATOM 0 HA LEU A 19 12.803 5.155 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 19 12.072 3.187 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.498 4.222 -0.429 1.00 0.00 H new ATOM 0 HG LEU A 19 14.319 4.747 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.218 2.725 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.277 2.281 0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.562 2.098 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.628 4.720 -2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.964 4.121 -2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.253 5.747 -1.650 1.00 0.00 H new ATOM 337 N VAL A 20 11.470 7.113 -0.130 1.00 0.00 N ATOM 338 CA VAL A 20 11.663 8.371 -0.844 1.00 0.00 C ATOM 339 C VAL A 20 11.857 9.518 0.144 1.00 0.00 C ATOM 340 O VAL A 20 12.739 10.358 -0.031 1.00 0.00 O ATOM 341 CB VAL A 20 10.451 8.655 -1.736 1.00 0.00 C ATOM 342 CG1 VAL A 20 10.591 10.041 -2.371 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.365 7.594 -2.840 1.00 0.00 C ATOM 0 H VAL A 20 10.566 6.668 -0.288 1.00 0.00 H new ATOM 0 HA VAL A 20 12.555 8.287 -1.465 1.00 0.00 H new ATOM 0 HB VAL A 20 9.545 8.624 -1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.727 10.240 -3.005 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.647 10.796 -1.587 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.499 10.075 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.502 7.798 -3.474 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.273 7.622 -3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.259 6.607 -2.389 1.00 0.00 H new ATOM 353 N THR A 21 11.029 9.544 1.182 1.00 0.00 N ATOM 354 CA THR A 21 11.116 10.591 2.193 1.00 0.00 C ATOM 355 C THR A 21 12.361 10.401 3.056 1.00 0.00 C ATOM 356 O THR A 21 12.575 11.130 4.024 1.00 0.00 O ATOM 357 CB THR A 21 9.869 10.571 3.081 1.00 0.00 C ATOM 358 OG1 THR A 21 9.703 9.271 3.633 1.00 0.00 O ATOM 359 CG2 THR A 21 8.641 10.935 2.246 1.00 0.00 C ATOM 0 H THR A 21 10.294 8.856 1.345 1.00 0.00 H new ATOM 0 HA THR A 21 11.182 11.553 1.685 1.00 0.00 H new ATOM 0 HB THR A 21 9.984 11.295 3.887 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.457 8.704 3.367 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.754 10.921 2.879 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.770 11.932 1.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.523 10.212 1.439 1.00 0.00 H new