USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 hydrogens (2 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 PHE N :NH3+ -148:sc= 1.37 (180deg=0.225) USER MOD Single : A 3 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-0.76) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.9!) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0692 (180deg=-0.392) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -1.22! C(o=-1.2!,f=-6.2!) USER MOD Single : A 21 THR OG1 : rot -98:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.283 0.534 0.324 1.00 0.00 N ATOM 2 CA PHE A 1 14.905 1.535 -0.713 1.00 0.00 C ATOM 3 C PHE A 1 13.841 0.940 -1.631 1.00 0.00 C ATOM 4 O PHE A 1 12.844 1.588 -1.939 1.00 0.00 O ATOM 5 CB PHE A 1 16.146 1.916 -1.523 1.00 0.00 C ATOM 6 CG PHE A 1 16.727 0.680 -2.166 1.00 0.00 C ATOM 7 CD1 PHE A 1 17.636 -0.114 -1.456 1.00 0.00 C ATOM 8 CD2 PHE A 1 16.355 0.326 -3.469 1.00 0.00 C ATOM 9 CE1 PHE A 1 18.174 -1.262 -2.050 1.00 0.00 C ATOM 10 CE2 PHE A 1 16.894 -0.823 -4.062 1.00 0.00 C ATOM 11 CZ PHE A 1 17.803 -1.617 -3.352 1.00 0.00 C ATOM 0 H1 PHE A 1 15.539 1.026 1.204 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.479 -0.101 0.503 1.00 0.00 H new ATOM 0 H3 PHE A 1 16.095 -0.023 -0.011 1.00 0.00 H new ATOM 0 HA PHE A 1 14.501 2.428 -0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 1 15.884 2.647 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 1 16.887 2.384 -0.875 1.00 0.00 H new ATOM 0 HD1 PHE A 1 17.922 0.159 -0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 1 15.653 0.938 -4.016 1.00 0.00 H new ATOM 0 HE1 PHE A 1 18.876 -1.874 -1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 1 16.608 -1.097 -5.067 1.00 0.00 H new ATOM 0 HZ PHE A 1 18.218 -2.503 -3.809 1.00 0.00 H new ATOM 23 N PHE A 2 14.053 -0.300 -2.055 1.00 0.00 N ATOM 24 CA PHE A 2 13.093 -0.968 -2.924 1.00 0.00 C ATOM 25 C PHE A 2 11.812 -1.277 -2.153 1.00 0.00 C ATOM 26 O PHE A 2 10.709 -0.959 -2.597 1.00 0.00 O ATOM 27 CB PHE A 2 13.695 -2.265 -3.467 1.00 0.00 C ATOM 28 CG PHE A 2 12.691 -2.956 -4.363 1.00 0.00 C ATOM 29 CD1 PHE A 2 12.401 -2.425 -5.626 1.00 0.00 C ATOM 30 CD2 PHE A 2 12.056 -4.129 -3.934 1.00 0.00 C ATOM 31 CE1 PHE A 2 11.477 -3.065 -6.459 1.00 0.00 C ATOM 32 CE2 PHE A 2 11.132 -4.769 -4.768 1.00 0.00 C ATOM 33 CZ PHE A 2 10.842 -4.236 -6.031 1.00 0.00 C ATOM 0 H PHE A 2 14.872 -0.858 -1.814 1.00 0.00 H new ATOM 0 HA PHE A 2 12.855 -0.307 -3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.606 -2.049 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.974 -2.921 -2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.891 -1.521 -5.957 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.279 -4.539 -2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.254 -2.655 -7.433 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.643 -5.673 -4.438 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.128 -4.729 -6.674 1.00 0.00 H new ATOM 43 N HIS A 3 11.980 -1.906 -0.996 1.00 0.00 N ATOM 44 CA HIS A 3 10.848 -2.272 -0.151 1.00 0.00 C ATOM 45 C HIS A 3 10.096 -1.035 0.331 1.00 0.00 C ATOM 46 O HIS A 3 8.872 -1.052 0.448 1.00 0.00 O ATOM 47 CB HIS A 3 11.332 -3.077 1.057 1.00 0.00 C ATOM 48 CG HIS A 3 10.143 -3.558 1.840 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.555 -2.795 2.836 1.00 0.00 N ATOM 50 CD2 HIS A 3 9.411 -4.718 1.776 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.518 -3.497 3.328 1.00 0.00 C ATOM 52 NE2 HIS A 3 8.386 -4.676 2.717 1.00 0.00 N ATOM 0 H HIS A 3 12.890 -2.174 -0.621 1.00 0.00 H new ATOM 0 HA HIS A 3 10.168 -2.880 -0.748 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.932 -3.925 0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.972 -2.460 1.687 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.601 -5.538 1.099 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.872 -3.149 4.120 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.684 -5.393 2.900 1.00 0.00 H new ATOM 60 N HIS A 4 10.832 0.037 0.608 1.00 0.00 N ATOM 61 CA HIS A 4 10.210 1.275 1.075 1.00 0.00 C ATOM 62 C HIS A 4 9.324 1.873 -0.014 1.00 0.00 C ATOM 63 O HIS A 4 8.185 2.263 0.240 1.00 0.00 O ATOM 64 CB HIS A 4 11.291 2.284 1.467 1.00 0.00 C ATOM 65 CG HIS A 4 10.643 3.539 1.985 1.00 0.00 C ATOM 66 ND1 HIS A 4 10.021 3.594 3.222 1.00 0.00 N ATOM 67 CD2 HIS A 4 10.518 4.795 1.448 1.00 0.00 C ATOM 68 CE1 HIS A 4 9.554 4.844 3.387 1.00 0.00 C ATOM 69 NE2 HIS A 4 9.829 5.619 2.335 1.00 0.00 N ATOM 0 H HIS A 4 11.847 0.076 0.519 1.00 0.00 H new ATOM 0 HA HIS A 4 9.593 1.046 1.944 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.942 1.857 2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 4 11.918 2.515 0.605 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.897 5.099 0.483 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.021 5.180 4.264 1.00 0.00 H new ATOM 0 HE2 HIS A 4 9.587 6.602 2.208 1.00 0.00 H new ATOM 77 N ILE A 5 9.861 1.939 -1.226 1.00 0.00 N ATOM 78 CA ILE A 5 9.120 2.490 -2.357 1.00 0.00 C ATOM 79 C ILE A 5 7.892 1.634 -2.661 1.00 0.00 C ATOM 80 O ILE A 5 6.807 2.159 -2.898 1.00 0.00 O ATOM 81 CB ILE A 5 10.026 2.562 -3.592 1.00 0.00 C ATOM 82 CG1 ILE A 5 11.114 3.616 -3.366 1.00 0.00 C ATOM 83 CG2 ILE A 5 9.198 2.949 -4.822 1.00 0.00 C ATOM 84 CD1 ILE A 5 12.200 3.462 -4.430 1.00 0.00 C ATOM 0 H ILE A 5 10.803 1.620 -1.452 1.00 0.00 H new ATOM 0 HA ILE A 5 8.788 3.495 -2.098 1.00 0.00 H new ATOM 0 HB ILE A 5 10.485 1.587 -3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.682 4.616 -3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.545 3.502 -2.371 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.847 2.999 -5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.422 2.202 -4.988 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.735 3.922 -4.658 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.975 4.212 -4.270 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.638 2.466 -4.361 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.762 3.598 -5.419 1.00 0.00 H new ATOM 96 N PHE A 6 8.074 0.318 -2.641 1.00 0.00 N ATOM 97 CA PHE A 6 6.977 -0.612 -2.905 1.00 0.00 C ATOM 98 C PHE A 6 5.939 -0.555 -1.787 1.00 0.00 C ATOM 99 O PHE A 6 4.742 -0.718 -2.022 1.00 0.00 O ATOM 100 CB PHE A 6 7.517 -2.037 -3.034 1.00 0.00 C ATOM 101 CG PHE A 6 6.418 -2.945 -3.538 1.00 0.00 C ATOM 102 CD1 PHE A 6 6.005 -2.863 -4.873 1.00 0.00 C ATOM 103 CD2 PHE A 6 5.813 -3.864 -2.674 1.00 0.00 C ATOM 104 CE1 PHE A 6 4.988 -3.702 -5.343 1.00 0.00 C ATOM 105 CE2 PHE A 6 4.796 -4.704 -3.144 1.00 0.00 C ATOM 106 CZ PHE A 6 4.384 -4.622 -4.479 1.00 0.00 C ATOM 0 H PHE A 6 8.969 -0.130 -2.445 1.00 0.00 H new ATOM 0 HA PHE A 6 6.499 -0.320 -3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.364 -2.056 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.881 -2.389 -2.069 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.471 -2.153 -5.540 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.131 -3.926 -1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.669 -3.639 -6.373 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.330 -5.414 -2.477 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.599 -5.269 -4.842 1.00 0.00 H new ATOM 116 N ARG A 7 6.418 -0.341 -0.568 1.00 0.00 N ATOM 117 CA ARG A 7 5.536 -0.282 0.593 1.00 0.00 C ATOM 118 C ARG A 7 4.439 0.760 0.383 1.00 0.00 C ATOM 119 O ARG A 7 3.276 0.519 0.706 1.00 0.00 O ATOM 120 CB ARG A 7 6.343 0.068 1.851 1.00 0.00 C ATOM 121 CG ARG A 7 5.429 0.029 3.079 1.00 0.00 C ATOM 122 CD ARG A 7 6.233 0.388 4.329 1.00 0.00 C ATOM 123 NE ARG A 7 7.218 -0.649 4.617 1.00 0.00 N ATOM 124 CZ ARG A 7 8.016 -0.559 5.677 1.00 0.00 C ATOM 125 NH1 ARG A 7 7.919 0.464 6.481 1.00 0.00 N ATOM 126 NH2 ARG A 7 8.892 -1.496 5.915 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.407 -0.206 -0.357 1.00 0.00 H new ATOM 0 HA ARG A 7 5.073 -1.260 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.165 -0.637 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.786 1.059 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.603 0.729 2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.992 -0.964 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.735 1.345 4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.561 0.506 5.179 1.00 0.00 H new ATOM 0 HE ARG A 7 7.296 -1.455 3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.231 1.194 6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.531 0.533 7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.965 -2.297 5.288 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.504 -1.427 6.728 1.00 0.00 H new ATOM 140 N GLY A 8 4.811 1.911 -0.165 1.00 0.00 N ATOM 141 CA GLY A 8 3.844 2.974 -0.422 1.00 0.00 C ATOM 142 C GLY A 8 2.824 2.550 -1.479 1.00 0.00 C ATOM 143 O GLY A 8 1.654 2.927 -1.415 1.00 0.00 O ATOM 0 H GLY A 8 5.768 2.132 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.328 3.231 0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.366 3.871 -0.756 1.00 0.00 H new ATOM 147 N ILE A 9 3.279 1.762 -2.449 1.00 0.00 N ATOM 148 CA ILE A 9 2.396 1.292 -3.515 1.00 0.00 C ATOM 149 C ILE A 9 1.328 0.363 -2.946 1.00 0.00 C ATOM 150 O ILE A 9 0.155 0.468 -3.288 1.00 0.00 O ATOM 151 CB ILE A 9 3.196 0.550 -4.590 1.00 0.00 C ATOM 152 CG1 ILE A 9 4.347 1.435 -5.093 1.00 0.00 C ATOM 153 CG2 ILE A 9 2.277 0.186 -5.759 1.00 0.00 C ATOM 154 CD1 ILE A 9 3.820 2.791 -5.582 1.00 0.00 C ATOM 0 H ILE A 9 4.243 1.438 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 9 1.916 2.161 -3.966 1.00 0.00 H new ATOM 0 HB ILE A 9 3.610 -0.362 -4.159 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.070 1.589 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.872 0.930 -5.904 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.850 -0.342 -6.522 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.471 -0.455 -5.402 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.855 1.095 -6.187 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.653 3.400 -5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.115 2.634 -6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.317 3.303 -4.762 1.00 0.00 H new ATOM 166 N VAL A 10 1.749 -0.553 -2.085 1.00 0.00 N ATOM 167 CA VAL A 10 0.826 -1.508 -1.476 1.00 0.00 C ATOM 168 C VAL A 10 -0.203 -0.793 -0.595 1.00 0.00 C ATOM 169 O VAL A 10 -1.355 -1.213 -0.507 1.00 0.00 O ATOM 170 CB VAL A 10 1.603 -2.529 -0.641 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.622 -3.443 0.100 1.00 0.00 C ATOM 172 CG2 VAL A 10 2.485 -3.374 -1.564 1.00 0.00 C ATOM 0 H VAL A 10 2.720 -0.657 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 10 0.295 -2.023 -2.276 1.00 0.00 H new ATOM 0 HB VAL A 10 2.226 -2.004 0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.178 -4.169 0.693 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.008 -2.844 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.003 -3.968 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.039 -4.102 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.859 -3.896 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.186 -2.726 -2.091 1.00 0.00 H new ATOM 182 N HIS A 11 0.227 0.278 0.065 1.00 0.00 N ATOM 183 CA HIS A 11 -0.663 1.029 0.948 1.00 0.00 C ATOM 184 C HIS A 11 -1.903 1.526 0.198 1.00 0.00 C ATOM 185 O HIS A 11 -3.024 1.399 0.688 1.00 0.00 O ATOM 186 CB HIS A 11 0.084 2.228 1.544 1.00 0.00 C ATOM 187 CG HIS A 11 1.050 1.753 2.596 1.00 0.00 C ATOM 188 ND1 HIS A 11 1.676 2.626 3.471 1.00 0.00 N ATOM 189 CD2 HIS A 11 1.504 0.500 2.928 1.00 0.00 C ATOM 190 CE1 HIS A 11 2.464 1.895 4.280 1.00 0.00 C ATOM 191 NE2 HIS A 11 2.396 0.593 3.992 1.00 0.00 N ATOM 0 H HIS A 11 1.177 0.644 0.007 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.987 0.359 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.620 2.761 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.626 2.931 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.213 -0.417 2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.077 2.311 5.066 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.892 -0.170 4.453 1.00 0.00 H new ATOM 199 N VAL A 12 -1.694 2.109 -0.978 1.00 0.00 N ATOM 200 CA VAL A 12 -2.811 2.639 -1.761 1.00 0.00 C ATOM 201 C VAL A 12 -3.954 1.622 -1.835 1.00 0.00 C ATOM 202 O VAL A 12 -5.123 1.995 -1.932 1.00 0.00 O ATOM 203 CB VAL A 12 -2.339 3.019 -3.180 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.912 3.574 -3.107 1.00 0.00 C ATOM 205 CG2 VAL A 12 -2.372 1.792 -4.112 1.00 0.00 C ATOM 0 H VAL A 12 -0.776 2.227 -1.407 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.182 3.535 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.011 3.776 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.575 3.844 -4.108 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.897 4.458 -2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.248 2.816 -2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.035 2.082 -5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.714 1.018 -3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.390 1.407 -4.171 1.00 0.00 H new ATOM 215 N GLY A 13 -3.607 0.341 -1.784 1.00 0.00 N ATOM 216 CA GLY A 13 -4.612 -0.716 -1.841 1.00 0.00 C ATOM 217 C GLY A 13 -5.481 -0.716 -0.588 1.00 0.00 C ATOM 218 O GLY A 13 -6.696 -0.900 -0.660 1.00 0.00 O ATOM 0 H GLY A 13 -2.646 0.010 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.239 -0.579 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.121 -1.683 -1.947 1.00 0.00 H new ATOM 222 N LYS A 14 -4.848 -0.513 0.560 1.00 0.00 N ATOM 223 CA LYS A 14 -5.569 -0.498 1.828 1.00 0.00 C ATOM 224 C LYS A 14 -6.577 0.650 1.861 1.00 0.00 C ATOM 225 O LYS A 14 -7.716 0.472 2.289 1.00 0.00 O ATOM 226 CB LYS A 14 -4.578 -0.356 2.993 1.00 0.00 C ATOM 227 CG LYS A 14 -3.913 -1.707 3.289 1.00 0.00 C ATOM 228 CD LYS A 14 -3.121 -2.183 2.068 1.00 0.00 C ATOM 229 CE LYS A 14 -2.200 -3.338 2.473 1.00 0.00 C ATOM 230 NZ LYS A 14 -1.015 -2.795 3.195 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.843 -0.357 0.641 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.110 -1.439 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.818 0.385 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.098 0.004 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.249 -1.614 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.672 -2.445 3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.804 -2.507 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.533 -1.361 1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.738 -4.040 3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.880 -3.890 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.263 -3.513 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.668 -1.946 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.285 -2.546 4.168 1.00 0.00 H new ATOM 244 N THR A 15 -6.153 1.823 1.403 1.00 0.00 N ATOM 245 CA THR A 15 -7.035 2.985 1.382 1.00 0.00 C ATOM 246 C THR A 15 -8.184 2.777 0.399 1.00 0.00 C ATOM 247 O THR A 15 -9.344 3.046 0.714 1.00 0.00 O ATOM 248 CB THR A 15 -6.243 4.234 0.988 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.219 4.463 1.947 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.179 5.442 0.939 1.00 0.00 C ATOM 0 H THR A 15 -5.214 1.994 1.045 1.00 0.00 H new ATOM 0 HA THR A 15 -7.451 3.116 2.381 1.00 0.00 H new ATOM 0 HB THR A 15 -5.796 4.086 0.005 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.709 5.261 1.696 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.613 6.330 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.964 5.265 0.204 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.629 5.594 1.920 1.00 0.00 H new ATOM 258 N ILE A 16 -7.850 2.299 -0.796 1.00 0.00 N ATOM 259 CA ILE A 16 -8.860 2.062 -1.822 1.00 0.00 C ATOM 260 C ILE A 16 -9.834 0.971 -1.376 1.00 0.00 C ATOM 261 O ILE A 16 -11.048 1.117 -1.509 1.00 0.00 O ATOM 262 CB ILE A 16 -8.181 1.649 -3.132 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.399 2.839 -3.696 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.238 1.212 -4.151 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.460 2.355 -4.803 1.00 0.00 C ATOM 0 H ILE A 16 -6.896 2.070 -1.076 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.420 2.984 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.502 0.819 -2.937 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.088 3.586 -4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.826 3.320 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.749 0.920 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.798 0.365 -3.754 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.920 2.040 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.904 3.202 -5.204 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.763 1.623 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.044 1.894 -5.600 1.00 0.00 H new ATOM 277 N HIS A 17 -9.290 -0.122 -0.853 1.00 0.00 N ATOM 278 CA HIS A 17 -10.122 -1.233 -0.397 1.00 0.00 C ATOM 279 C HIS A 17 -10.970 -0.818 0.802 1.00 0.00 C ATOM 280 O HIS A 17 -12.151 -1.157 0.884 1.00 0.00 O ATOM 281 CB HIS A 17 -9.237 -2.423 -0.015 1.00 0.00 C ATOM 282 CG HIS A 17 -8.684 -3.066 -1.258 1.00 0.00 C ATOM 283 ND1 HIS A 17 -7.883 -2.374 -2.154 1.00 0.00 N ATOM 284 CD2 HIS A 17 -8.792 -4.340 -1.759 1.00 0.00 C ATOM 285 CE1 HIS A 17 -7.544 -3.226 -3.138 1.00 0.00 C ATOM 286 NE2 HIS A 17 -8.072 -4.438 -2.946 1.00 0.00 N ATOM 0 H HIS A 17 -8.287 -0.264 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.788 -1.520 -1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.421 -2.090 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -9.815 -3.150 0.555 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -7.602 -1.396 -2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.350 -5.143 -1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -6.921 -2.963 -3.980 1.00 0.00 H new ATOM 294 N ARG A 18 -10.362 -0.085 1.729 1.00 0.00 N ATOM 295 CA ARG A 18 -11.080 0.364 2.917 1.00 0.00 C ATOM 296 C ARG A 18 -12.205 1.317 2.521 1.00 0.00 C ATOM 297 O ARG A 18 -13.328 1.206 3.013 1.00 0.00 O ATOM 298 CB ARG A 18 -10.107 1.069 3.876 1.00 0.00 C ATOM 299 CG ARG A 18 -10.807 1.418 5.208 1.00 0.00 C ATOM 300 CD ARG A 18 -10.742 0.222 6.168 1.00 0.00 C ATOM 301 NE ARG A 18 -11.474 0.519 7.393 1.00 0.00 N ATOM 302 CZ ARG A 18 -11.340 -0.242 8.476 1.00 0.00 C ATOM 303 NH1 ARG A 18 -10.534 -1.269 8.455 1.00 0.00 N ATOM 304 NH2 ARG A 18 -12.015 0.036 9.556 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.386 0.208 1.683 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.513 -0.501 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.249 0.425 4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.726 1.978 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.329 2.285 5.663 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.846 1.688 5.022 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.164 -0.661 5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.703 -0.009 6.403 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.100 1.324 7.420 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.008 -1.487 7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.430 -1.853 9.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.646 0.837 9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.912 -0.548 10.386 1.00 0.00 H new ATOM 318 N LEU A 19 -11.894 2.257 1.633 1.00 0.00 N ATOM 319 CA LEU A 19 -12.886 3.228 1.186 1.00 0.00 C ATOM 320 C LEU A 19 -14.005 2.541 0.406 1.00 0.00 C ATOM 321 O LEU A 19 -15.185 2.818 0.617 1.00 0.00 O ATOM 322 CB LEU A 19 -12.213 4.290 0.304 1.00 0.00 C ATOM 323 CG LEU A 19 -13.243 5.328 -0.174 1.00 0.00 C ATOM 324 CD1 LEU A 19 -13.910 6.014 1.032 1.00 0.00 C ATOM 325 CD2 LEU A 19 -12.529 6.379 -1.033 1.00 0.00 C ATOM 0 H LEU A 19 -10.971 2.366 1.212 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.321 3.706 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.421 4.787 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -11.744 3.812 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.013 4.827 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.636 6.746 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.416 5.266 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -13.150 6.517 1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.251 7.120 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.759 6.872 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.069 5.894 -1.894 1.00 0.00 H new ATOM 337 N VAL A 20 -13.622 1.646 -0.501 1.00 0.00 N ATOM 338 CA VAL A 20 -14.602 0.929 -1.311 1.00 0.00 C ATOM 339 C VAL A 20 -15.461 0.016 -0.441 1.00 0.00 C ATOM 340 O VAL A 20 -16.688 0.019 -0.545 1.00 0.00 O ATOM 341 CB VAL A 20 -13.879 0.101 -2.381 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.881 -0.805 -3.106 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.211 1.041 -3.397 1.00 0.00 C ATOM 0 H VAL A 20 -12.650 1.402 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.255 1.657 -1.792 1.00 0.00 H new ATOM 0 HB VAL A 20 -13.119 -0.516 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.360 -1.390 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -15.350 -1.478 -2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.647 -0.193 -3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.698 0.451 -4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -13.970 1.662 -3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.490 1.678 -2.884 1.00 0.00 H new ATOM 353 N THR A 21 -14.811 -0.753 0.427 1.00 0.00 N ATOM 354 CA THR A 21 -15.520 -1.658 1.324 1.00 0.00 C ATOM 355 C THR A 21 -16.180 -0.894 2.467 1.00 0.00 C ATOM 356 O THR A 21 -16.876 -1.483 3.294 1.00 0.00 O ATOM 357 CB THR A 21 -14.545 -2.690 1.899 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.533 -2.022 2.639 1.00 0.00 O ATOM 359 CG2 THR A 21 -13.906 -3.486 0.759 1.00 0.00 C ATOM 0 H THR A 21 -13.796 -0.767 0.528 1.00 0.00 H new ATOM 0 HA THR A 21 -16.297 -2.162 0.750 1.00 0.00 H new ATOM 0 HB THR A 21 -15.085 -3.373 2.555 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.731 -1.925 2.084 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.213 -4.219 1.171 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.683 -3.999 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.366 -2.807 0.099 1.00 0.00 H new ATOM 367 N GLY A 22 -15.964 0.417 2.511 1.00 0.00 N ATOM 368 CA GLY A 22 -16.551 1.236 3.565 1.00 0.00 C ATOM 369 C GLY A 22 -18.054 1.388 3.362 1.00 0.00 C ATOM 370 O GLY A 22 -18.735 2.045 4.147 1.00 0.00 O ATOM 0 H GLY A 22 -15.394 0.930 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.355 0.781 4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.080 2.219 3.572 1.00 0.00 H new HETATM 374 N NH2 A 23 -18.586 0.763 2.278 1.00 0.00 N TER 377 NH2 A 23