USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 188 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 Set 1.1: A 23 HIS : no HD1:sc= -2.12! C(o=-2.3!,f=-11!) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.204 X(o=-2.3,f=-1.9) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -151:sc= 0.798 (180deg=-0.308) USER MOD Set 2.2: A 11 HIS : no HE2:sc= -2.26! C(o=-1.5!,f=-6.2!) USER MOD Single : A 1 PHE N :NH3+ 136:sc= 1.17 (180deg=0.314) USER MOD Single : A 17 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-4.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.8!) USER MOD Single : A 22 ASN : amide:sc= -0.0338 K(o=-0.034,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 62.427 5.600 4.643 1.00 0.00 N ATOM 2 CA PHE A 1 61.580 5.648 5.831 1.00 0.00 C ATOM 3 C PHE A 1 60.164 5.185 5.497 1.00 0.00 C ATOM 4 O PHE A 1 59.740 4.107 5.915 1.00 0.00 O ATOM 5 CB PHE A 1 61.538 7.073 6.386 1.00 0.00 C ATOM 6 CG PHE A 1 62.946 7.621 6.468 1.00 0.00 C ATOM 7 CD1 PHE A 1 63.777 7.266 7.552 1.00 0.00 C ATOM 8 CD2 PHE A 1 63.430 8.485 5.460 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.093 7.775 7.630 1.00 0.00 C ATOM 10 CE2 PHE A 1 64.746 8.994 5.538 1.00 0.00 C ATOM 11 CZ PHE A 1 65.577 8.639 6.624 1.00 0.00 C ATOM 0 H1 PHE A 1 63.000 6.467 4.590 1.00 0.00 H new ATOM 0 H2 PHE A 1 63.055 4.773 4.698 1.00 0.00 H new ATOM 0 H3 PHE A 1 61.831 5.526 3.794 1.00 0.00 H new ATOM 0 HA PHE A 1 62.000 4.980 6.583 1.00 0.00 H new ATOM 0 HB2 PHE A 1 60.926 7.707 5.745 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.076 7.077 7.373 1.00 0.00 H new ATOM 0 HD1 PHE A 1 63.407 6.605 8.322 1.00 0.00 H new ATOM 0 HD2 PHE A 1 62.794 8.756 4.630 1.00 0.00 H new ATOM 0 HE1 PHE A 1 65.729 7.503 8.460 1.00 0.00 H new ATOM 0 HE2 PHE A 1 65.116 9.654 4.768 1.00 0.00 H new ATOM 0 HZ PHE A 1 66.582 9.029 6.685 1.00 0.00 H new ATOM 23 N LEU A 2 59.440 6.004 4.741 1.00 0.00 N ATOM 24 CA LEU A 2 58.074 5.665 4.357 1.00 0.00 C ATOM 25 C LEU A 2 58.073 4.550 3.312 1.00 0.00 C ATOM 26 O LEU A 2 57.308 3.591 3.413 1.00 0.00 O ATOM 27 CB LEU A 2 57.362 6.904 3.799 1.00 0.00 C ATOM 28 CG LEU A 2 57.694 8.130 4.660 1.00 0.00 C ATOM 29 CD1 LEU A 2 56.882 9.329 4.163 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.345 7.848 6.129 1.00 0.00 C ATOM 0 H LEU A 2 59.773 6.900 4.384 1.00 0.00 H new ATOM 0 HA LEU A 2 57.542 5.315 5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.671 7.078 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.285 6.740 3.785 1.00 0.00 H new ATOM 0 HG LEU A 2 58.759 8.348 4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 2 57.114 10.203 4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.135 9.534 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 2 55.818 9.105 4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 2 57.583 8.723 6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 2 56.281 7.627 6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 2 57.923 6.994 6.483 1.00 0.00 H new ATOM 42 N GLY A 3 58.936 4.685 2.310 1.00 0.00 N ATOM 43 CA GLY A 3 59.027 3.688 1.258 1.00 0.00 C ATOM 44 C GLY A 3 57.809 3.702 0.356 1.00 0.00 C ATOM 45 O GLY A 3 57.778 3.025 -0.671 1.00 0.00 O ATOM 0 H GLY A 3 59.577 5.471 2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 3 59.921 3.870 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 3 59.137 2.699 1.704 1.00 0.00 H new ATOM 49 N ALA A 4 56.801 4.477 0.742 1.00 0.00 N ATOM 50 CA ALA A 4 55.577 4.571 -0.047 1.00 0.00 C ATOM 51 C ALA A 4 55.893 4.996 -1.476 1.00 0.00 C ATOM 52 O ALA A 4 57.057 5.118 -1.856 1.00 0.00 O ATOM 53 CB ALA A 4 54.628 5.573 0.594 1.00 0.00 C ATOM 0 H ALA A 4 56.806 5.045 1.589 1.00 0.00 H new ATOM 0 HA ALA A 4 55.102 3.590 -0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 4 53.715 5.640 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 4 54.382 5.246 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 4 55.106 6.552 0.636 1.00 0.00 H new ATOM 59 N LEU A 5 54.846 5.223 -2.266 1.00 0.00 N ATOM 60 CA LEU A 5 55.023 5.638 -3.655 1.00 0.00 C ATOM 61 C LEU A 5 55.438 7.106 -3.725 1.00 0.00 C ATOM 62 O LEU A 5 55.360 7.735 -4.781 1.00 0.00 O ATOM 63 CB LEU A 5 53.717 5.427 -4.433 1.00 0.00 C ATOM 64 CG LEU A 5 53.092 4.080 -4.049 1.00 0.00 C ATOM 65 CD1 LEU A 5 51.845 3.840 -4.904 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.103 2.949 -4.283 1.00 0.00 C ATOM 0 H LEU A 5 53.874 5.128 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 5 55.810 5.031 -4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.020 6.236 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.914 5.454 -5.505 1.00 0.00 H new ATOM 0 HG LEU A 5 52.816 4.097 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.398 2.883 -4.634 1.00 0.00 H new ATOM 0 HD12 LEU A 5 51.125 4.639 -4.730 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.124 3.826 -5.958 1.00 0.00 H new ATOM 0 HD21 LEU A 5 53.652 1.995 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 5 54.387 2.926 -5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.989 3.121 -3.672 1.00 0.00 H new ATOM 78 N ILE A 6 55.878 7.645 -2.588 1.00 0.00 N ATOM 79 CA ILE A 6 56.304 9.043 -2.517 1.00 0.00 C ATOM 80 C ILE A 6 55.264 9.937 -3.146 1.00 0.00 C ATOM 81 O ILE A 6 54.071 9.740 -2.909 1.00 0.00 O ATOM 82 CB ILE A 6 57.709 9.277 -3.168 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.569 7.996 -3.094 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.455 10.420 -2.456 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.901 7.631 -1.636 1.00 0.00 C ATOM 0 H ILE A 6 55.949 7.137 -1.706 1.00 0.00 H new ATOM 0 HA ILE A 6 56.404 9.299 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 6 57.546 9.543 -4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.037 7.170 -3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 6 59.493 8.142 -3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.429 10.566 -2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.873 11.338 -2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.592 10.166 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.507 6.725 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.455 8.448 -1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 6 57.977 7.461 -1.084 1.00 0.00 H new ATOM 97 N LYS A 7 55.697 11.028 -3.803 1.00 0.00 N ATOM 98 CA LYS A 7 54.722 12.026 -4.246 1.00 0.00 C ATOM 99 C LYS A 7 53.972 12.345 -2.956 1.00 0.00 C ATOM 100 O LYS A 7 52.784 12.661 -2.899 1.00 0.00 O ATOM 101 CB LYS A 7 53.790 11.467 -5.342 1.00 0.00 C ATOM 102 CG LYS A 7 53.212 12.614 -6.202 1.00 0.00 C ATOM 103 CD LYS A 7 54.196 12.998 -7.316 1.00 0.00 C ATOM 104 CE LYS A 7 53.574 14.085 -8.195 1.00 0.00 C ATOM 105 NZ LYS A 7 52.459 13.500 -8.993 1.00 0.00 N ATOM 0 H LYS A 7 56.671 11.232 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 7 55.174 12.904 -4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.341 10.772 -5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.977 10.904 -4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.262 12.306 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.008 13.481 -5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.130 13.356 -6.883 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.439 12.123 -7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.203 14.901 -7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.328 14.507 -8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 52.361 14.022 -9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.664 12.501 -9.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 51.573 13.569 -8.454 1.00 0.00 H new ATOM 119 N GLY A 8 54.775 12.086 -1.931 1.00 0.00 N ATOM 120 CA GLY A 8 54.437 12.126 -0.547 1.00 0.00 C ATOM 121 C GLY A 8 53.007 11.697 -0.297 1.00 0.00 C ATOM 122 O GLY A 8 52.104 12.523 -0.175 1.00 0.00 O ATOM 0 H GLY A 8 55.750 11.824 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.112 11.476 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.583 13.137 -0.168 1.00 0.00 H new ATOM 126 N ALA A 9 52.813 10.384 -0.236 1.00 0.00 N ATOM 127 CA ALA A 9 51.495 9.817 -0.015 1.00 0.00 C ATOM 128 C ALA A 9 50.536 10.350 -1.062 1.00 0.00 C ATOM 129 O ALA A 9 49.688 11.180 -0.756 1.00 0.00 O ATOM 130 CB ALA A 9 51.000 10.174 1.379 1.00 0.00 C ATOM 0 H ALA A 9 53.557 9.693 -0.337 1.00 0.00 H new ATOM 0 HA ALA A 9 51.550 8.731 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.011 9.744 1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.690 9.776 2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.944 11.258 1.479 1.00 0.00 H new ATOM 136 N ILE A 10 50.698 9.878 -2.303 1.00 0.00 N ATOM 137 CA ILE A 10 49.858 10.323 -3.421 1.00 0.00 C ATOM 138 C ILE A 10 50.141 11.805 -3.711 1.00 0.00 C ATOM 139 O ILE A 10 50.756 12.140 -4.723 1.00 0.00 O ATOM 140 CB ILE A 10 48.326 10.074 -3.132 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.932 8.670 -3.632 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.435 11.127 -3.822 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.771 7.613 -2.908 1.00 0.00 C ATOM 0 H ILE A 10 51.404 9.187 -2.559 1.00 0.00 H new ATOM 0 HA ILE A 10 50.108 9.735 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 10 48.171 10.153 -2.056 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.872 8.493 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.089 8.599 -4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.388 10.921 -3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.695 12.120 -3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.591 11.085 -4.900 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.491 6.621 -3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.828 7.786 -3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.592 7.679 -1.835 1.00 0.00 H new ATOM 155 N HIS A 11 49.692 12.677 -2.820 1.00 0.00 N ATOM 156 CA HIS A 11 49.897 14.114 -2.973 1.00 0.00 C ATOM 157 C HIS A 11 49.823 14.766 -1.604 1.00 0.00 C ATOM 158 O HIS A 11 49.828 15.991 -1.475 1.00 0.00 O ATOM 159 CB HIS A 11 48.821 14.710 -3.886 1.00 0.00 C ATOM 160 CG HIS A 11 49.047 14.249 -5.301 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.055 13.630 -6.043 1.00 0.00 N ATOM 162 CD2 HIS A 11 50.145 14.315 -6.123 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.569 13.350 -7.254 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.839 13.747 -7.356 1.00 0.00 N ATOM 0 H HIS A 11 49.180 12.414 -1.978 1.00 0.00 H new ATOM 0 HA HIS A 11 50.873 14.296 -3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.831 14.404 -3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.851 15.799 -3.838 1.00 0.00 H new ATOM 0 HD1 HIS A 11 47.107 13.424 -5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.100 14.742 -5.854 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.021 12.863 -8.047 1.00 0.00 H new ATOM 172 N GLY A 12 49.747 13.916 -0.583 1.00 0.00 N ATOM 173 CA GLY A 12 49.661 14.370 0.799 1.00 0.00 C ATOM 174 C GLY A 12 48.228 14.384 1.290 1.00 0.00 C ATOM 175 O GLY A 12 47.797 15.328 1.954 1.00 0.00 O ATOM 0 H GLY A 12 49.743 12.902 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.259 13.717 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.085 15.371 0.881 1.00 0.00 H new ATOM 179 N GLY A 13 47.485 13.334 0.955 1.00 0.00 N ATOM 180 CA GLY A 13 46.096 13.237 1.361 1.00 0.00 C ATOM 181 C GLY A 13 45.270 14.377 0.802 1.00 0.00 C ATOM 182 O GLY A 13 44.198 14.694 1.318 1.00 0.00 O ATOM 0 H GLY A 13 47.824 12.544 0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.683 12.287 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.033 13.241 2.449 1.00 0.00 H new ATOM 186 N ARG A 14 45.776 14.997 -0.262 1.00 0.00 N ATOM 187 CA ARG A 14 45.080 16.114 -0.899 1.00 0.00 C ATOM 188 C ARG A 14 44.025 15.590 -1.869 1.00 0.00 C ATOM 189 O ARG A 14 43.097 16.308 -2.244 1.00 0.00 O ATOM 190 CB ARG A 14 46.098 16.991 -1.649 1.00 0.00 C ATOM 191 CG ARG A 14 45.394 18.140 -2.397 1.00 0.00 C ATOM 192 CD ARG A 14 44.541 18.977 -1.431 1.00 0.00 C ATOM 193 NE ARG A 14 44.344 20.340 -2.003 1.00 0.00 N ATOM 194 CZ ARG A 14 45.305 21.224 -1.938 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.728 21.808 -3.025 1.00 0.00 N ATOM 196 NH2 ARG A 14 45.840 21.522 -0.786 1.00 0.00 N ATOM 0 H ARG A 14 46.662 14.746 -0.700 1.00 0.00 H new ATOM 0 HA ARG A 14 44.584 16.712 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.820 17.401 -0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.657 16.380 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.137 18.776 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.763 17.733 -3.187 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.577 18.495 -1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 14 45.031 19.045 -0.460 1.00 0.00 H new ATOM 0 HE ARG A 14 43.458 20.583 -2.446 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.309 21.575 -3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.478 22.498 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.508 21.065 0.064 1.00 0.00 H new ATOM 0 HH22 ARG A 14 46.590 22.212 -0.735 1.00 0.00 H new ATOM 210 N PHE A 15 44.172 14.332 -2.268 1.00 0.00 N ATOM 211 CA PHE A 15 43.227 13.718 -3.193 1.00 0.00 C ATOM 212 C PHE A 15 41.895 13.452 -2.497 1.00 0.00 C ATOM 213 O PHE A 15 40.835 13.533 -3.118 1.00 0.00 O ATOM 214 CB PHE A 15 43.800 12.406 -3.736 1.00 0.00 C ATOM 215 CG PHE A 15 42.892 11.867 -4.816 1.00 0.00 C ATOM 216 CD1 PHE A 15 41.817 11.016 -4.478 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.121 12.212 -6.167 1.00 0.00 C ATOM 218 CE1 PHE A 15 40.971 10.511 -5.489 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.274 11.708 -7.177 1.00 0.00 C ATOM 220 CZ PHE A 15 41.198 10.857 -6.839 1.00 0.00 C ATOM 0 H PHE A 15 44.931 13.721 -1.968 1.00 0.00 H new ATOM 0 HA PHE A 15 43.058 14.405 -4.022 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.800 12.572 -4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.896 11.678 -2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 15 41.642 10.751 -3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.944 12.861 -6.427 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.150 9.860 -5.230 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.448 11.973 -8.209 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.550 10.472 -7.612 1.00 0.00 H new ATOM 230 N ILE A 16 41.954 13.145 -1.204 1.00 0.00 N ATOM 231 CA ILE A 16 40.739 12.882 -0.441 1.00 0.00 C ATOM 232 C ILE A 16 39.965 14.189 -0.258 1.00 0.00 C ATOM 233 O ILE A 16 39.009 14.449 -0.988 1.00 0.00 O ATOM 234 CB ILE A 16 41.069 12.255 0.936 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.536 10.801 0.735 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.824 12.259 1.841 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.818 10.760 -0.113 1.00 0.00 C ATOM 0 H ILE A 16 42.819 13.073 -0.668 1.00 0.00 H new ATOM 0 HA ILE A 16 40.127 12.168 -0.992 1.00 0.00 H new ATOM 0 HB ILE A 16 41.856 12.842 1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.718 10.334 1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.751 10.225 0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.073 11.815 2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.486 13.284 1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.030 11.680 1.370 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.134 9.725 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.624 11.207 -1.088 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.606 11.318 0.392 1.00 0.00 H new ATOM 249 N HIS A 17 40.378 15.018 0.708 1.00 0.00 N ATOM 250 CA HIS A 17 39.693 16.294 0.942 1.00 0.00 C ATOM 251 C HIS A 17 40.689 17.365 1.373 1.00 0.00 C ATOM 252 O HIS A 17 40.353 18.544 1.438 1.00 0.00 O ATOM 253 CB HIS A 17 38.621 16.123 2.019 1.00 0.00 C ATOM 254 CG HIS A 17 37.616 15.099 1.567 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.306 13.982 2.325 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.839 15.014 0.437 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.381 13.277 1.648 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.061 13.862 0.491 1.00 0.00 N ATOM 0 H HIS A 17 41.166 14.834 1.328 1.00 0.00 H new ATOM 0 HA HIS A 17 39.221 16.608 0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.079 15.809 2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.126 17.075 2.209 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.833 15.732 -0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.950 12.351 1.998 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.390 13.534 -0.204 1.00 0.00 H new ATOM 266 N GLY A 18 41.912 16.944 1.666 1.00 0.00 N ATOM 267 CA GLY A 18 42.946 17.869 2.093 1.00 0.00 C ATOM 268 C GLY A 18 44.115 17.132 2.693 1.00 0.00 C ATOM 269 O GLY A 18 45.236 17.177 2.185 1.00 0.00 O ATOM 0 H GLY A 18 42.209 15.970 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.283 18.462 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.536 18.566 2.824 1.00 0.00 H new ATOM 273 N MET A 19 43.831 16.448 3.783 1.00 0.00 N ATOM 274 CA MET A 19 44.829 15.674 4.492 1.00 0.00 C ATOM 275 C MET A 19 44.151 14.856 5.516 1.00 0.00 C ATOM 276 O MET A 19 44.698 14.598 6.588 1.00 0.00 O ATOM 277 CB MET A 19 45.885 16.603 5.123 1.00 0.00 C ATOM 278 CG MET A 19 47.167 15.824 5.452 1.00 0.00 C ATOM 279 SD MET A 19 48.460 16.988 5.950 1.00 0.00 S ATOM 280 CE MET A 19 49.458 15.823 6.912 1.00 0.00 C ATOM 0 H MET A 19 42.902 16.413 4.202 1.00 0.00 H new ATOM 0 HA MET A 19 45.353 15.016 3.799 1.00 0.00 H new ATOM 0 HB2 MET A 19 46.115 17.419 4.437 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.484 17.053 6.031 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.977 15.109 6.252 1.00 0.00 H new ATOM 0 HG3 MET A 19 47.492 15.251 4.583 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.327 16.339 7.321 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.859 15.418 7.728 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.790 15.009 6.267 1.00 0.00 H new ATOM 290 N ILE A 20 42.886 14.542 5.224 1.00 0.00 N ATOM 291 CA ILE A 20 42.062 13.855 6.192 1.00 0.00 C ATOM 292 C ILE A 20 42.022 14.778 7.405 1.00 0.00 C ATOM 293 O ILE A 20 41.336 14.525 8.395 1.00 0.00 O ATOM 294 CB ILE A 20 42.629 12.459 6.578 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.399 11.480 5.415 1.00 0.00 C ATOM 296 CG2 ILE A 20 41.920 11.925 7.836 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.972 12.057 4.114 1.00 0.00 C ATOM 0 H ILE A 20 42.426 14.753 4.338 1.00 0.00 H new ATOM 0 HA ILE A 20 41.071 13.655 5.784 1.00 0.00 H new ATOM 0 HB ILE A 20 43.695 12.553 6.783 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.872 10.524 5.636 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.332 11.288 5.297 1.00 0.00 H new ATOM 0 HG21 ILE A 20 42.326 10.947 8.095 1.00 0.00 H new ATOM 0 HG22 ILE A 20 42.079 12.615 8.664 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.852 11.834 7.640 1.00 0.00 H new ATOM 0 HD11 ILE A 20 42.803 11.354 3.298 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.479 13.002 3.887 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.043 12.226 4.231 1.00 0.00 H new ATOM 309 N GLN A 21 42.810 15.874 7.292 1.00 0.00 N ATOM 310 CA GLN A 21 42.914 16.867 8.368 1.00 0.00 C ATOM 311 C GLN A 21 42.773 18.296 7.841 1.00 0.00 C ATOM 312 O GLN A 21 42.343 19.186 8.574 1.00 0.00 O ATOM 313 CB GLN A 21 44.270 16.713 9.068 1.00 0.00 C ATOM 314 CG GLN A 21 44.281 17.497 10.385 1.00 0.00 C ATOM 315 CD GLN A 21 43.386 16.799 11.411 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.181 15.603 11.342 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.840 17.499 12.367 1.00 0.00 N ATOM 0 H GLN A 21 43.376 16.085 6.470 1.00 0.00 H new ATOM 0 HA GLN A 21 42.099 16.689 9.070 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.469 15.659 9.263 1.00 0.00 H new ATOM 0 HB3 GLN A 21 45.066 17.073 8.416 1.00 0.00 H new ATOM 0 HG2 GLN A 21 45.299 17.570 10.767 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.930 18.515 10.216 1.00 0.00 H new ATOM 0 HE21 GLN A 21 43.011 18.503 12.426 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.242 17.042 13.056 1.00 0.00 H new ATOM 326 N ASN A 22 43.133 18.531 6.574 1.00 0.00 N ATOM 327 CA ASN A 22 43.029 19.875 6.005 1.00 0.00 C ATOM 328 C ASN A 22 41.648 20.076 5.390 1.00 0.00 C ATOM 329 O ASN A 22 41.116 21.186 5.391 1.00 0.00 O ATOM 330 CB ASN A 22 44.125 20.083 4.945 1.00 0.00 C ATOM 331 CG ASN A 22 45.467 20.365 5.630 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.561 20.342 6.841 1.00 0.00 O ATOM 333 ND2 ASN A 22 46.516 20.631 4.900 1.00 0.00 N ATOM 0 H ASN A 22 43.492 17.821 5.935 1.00 0.00 H new ATOM 0 HA ASN A 22 43.167 20.610 6.798 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.207 19.197 4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.858 20.914 4.292 1.00 0.00 H new ATOM 0 HD21 ASN A 22 47.414 20.819 5.346 1.00 0.00 H new ATOM 0 HD22 ASN A 22 46.438 20.651 3.883 1.00 0.00 H new ATOM 340 N HIS A 23 41.065 18.996 4.875 1.00 0.00 N ATOM 341 CA HIS A 23 39.738 19.073 4.271 1.00 0.00 C ATOM 342 C HIS A 23 39.652 20.255 3.304 1.00 0.00 C ATOM 343 O HIS A 23 40.643 20.942 3.061 1.00 0.00 O ATOM 344 CB HIS A 23 38.678 19.222 5.372 1.00 0.00 C ATOM 345 CG HIS A 23 37.309 18.943 4.810 1.00 0.00 C ATOM 346 ND1 HIS A 23 36.399 19.955 4.546 1.00 0.00 N ATOM 347 CD2 HIS A 23 36.682 17.773 4.459 1.00 0.00 C ATOM 348 CE1 HIS A 23 35.285 19.380 4.059 1.00 0.00 C ATOM 349 NE2 HIS A 23 35.404 18.052 3.985 1.00 0.00 N ATOM 0 H HIS A 23 41.485 18.067 4.864 1.00 0.00 H new ATOM 0 HA HIS A 23 39.556 18.156 3.711 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.892 18.534 6.190 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.712 20.229 5.787 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.115 16.787 4.539 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.401 19.926 3.764 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.707 17.385 3.652 1.00 0.00 H new ATOM 357 N HIS A 24 38.464 20.480 2.750 1.00 0.00 N ATOM 358 CA HIS A 24 38.267 21.577 1.808 1.00 0.00 C ATOM 359 C HIS A 24 39.238 21.458 0.638 1.00 0.00 C ATOM 360 O HIS A 24 40.386 21.895 0.724 1.00 0.00 O ATOM 361 CB HIS A 24 38.475 22.919 2.512 1.00 0.00 C ATOM 362 CG HIS A 24 37.626 22.976 3.751 1.00 0.00 C ATOM 363 ND1 HIS A 24 38.175 23.008 5.023 1.00 0.00 N ATOM 364 CD2 HIS A 24 36.265 23.009 3.928 1.00 0.00 C ATOM 365 CE1 HIS A 24 37.158 23.059 5.902 1.00 0.00 C ATOM 366 NE2 HIS A 24 35.972 23.062 5.288 1.00 0.00 N ATOM 0 H HIS A 24 37.630 19.923 2.935 1.00 0.00 H new ATOM 0 HA HIS A 24 37.247 21.524 1.428 1.00 0.00 H new ATOM 0 HB2 HIS A 24 39.526 23.045 2.773 1.00 0.00 H new ATOM 0 HB3 HIS A 24 38.213 23.737 1.841 1.00 0.00 H new ATOM 0 HD2 HIS A 24 35.533 22.996 3.134 1.00 0.00 H new ATOM 0 HE1 HIS A 24 37.285 23.093 6.974 1.00 0.00 H new ATOM 0 HE2 HIS A 24 35.050 23.096 5.722 1.00 0.00 H new TER 374 HIS A 24