USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=0 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-2.2!) USER MOD Single : A 17 HIS : no HD1:sc= -0.867 K(o=-0.87,f=-1.9) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.1!) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 24 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 49.603 2.947 -11.079 1.00 0.00 N ATOM 2 CA PHE A 1 50.517 2.091 -10.334 1.00 0.00 C ATOM 3 C PHE A 1 51.794 2.848 -9.979 1.00 0.00 C ATOM 4 O PHE A 1 52.811 2.722 -10.662 1.00 0.00 O ATOM 5 CB PHE A 1 50.866 0.853 -11.161 1.00 0.00 C ATOM 6 CG PHE A 1 51.776 -0.050 -10.359 1.00 0.00 C ATOM 7 CD1 PHE A 1 53.166 -0.066 -10.614 1.00 0.00 C ATOM 8 CD2 PHE A 1 51.235 -0.878 -9.352 1.00 0.00 C ATOM 9 CE1 PHE A 1 54.012 -0.911 -9.862 1.00 0.00 C ATOM 10 CE2 PHE A 1 52.081 -1.722 -8.599 1.00 0.00 C ATOM 11 CZ PHE A 1 53.470 -1.738 -8.855 1.00 0.00 C ATOM 0 H1 PHE A 1 48.740 2.415 -11.311 1.00 0.00 H new ATOM 0 H2 PHE A 1 49.354 3.775 -10.501 1.00 0.00 H new ATOM 0 H3 PHE A 1 50.062 3.263 -11.957 1.00 0.00 H new ATOM 0 HA PHE A 1 50.025 1.783 -9.412 1.00 0.00 H new ATOM 0 HB2 PHE A 1 49.957 0.319 -11.436 1.00 0.00 H new ATOM 0 HB3 PHE A 1 51.355 1.149 -12.089 1.00 0.00 H new ATOM 0 HD1 PHE A 1 53.581 0.568 -11.384 1.00 0.00 H new ATOM 0 HD2 PHE A 1 50.173 -0.866 -9.157 1.00 0.00 H new ATOM 0 HE1 PHE A 1 55.074 -0.924 -10.058 1.00 0.00 H new ATOM 0 HE2 PHE A 1 51.666 -2.355 -7.828 1.00 0.00 H new ATOM 0 HZ PHE A 1 54.117 -2.383 -8.280 1.00 0.00 H new ATOM 23 N LEU A 2 51.731 3.634 -8.910 1.00 0.00 N ATOM 24 CA LEU A 2 52.888 4.409 -8.472 1.00 0.00 C ATOM 25 C LEU A 2 54.059 3.482 -8.155 1.00 0.00 C ATOM 26 O LEU A 2 55.205 3.780 -8.491 1.00 0.00 O ATOM 27 CB LEU A 2 52.519 5.224 -7.224 1.00 0.00 C ATOM 28 CG LEU A 2 53.640 6.236 -6.874 1.00 0.00 C ATOM 29 CD1 LEU A 2 53.514 7.507 -7.729 1.00 0.00 C ATOM 30 CD2 LEU A 2 53.535 6.628 -5.394 1.00 0.00 C ATOM 0 H LEU A 2 50.898 3.752 -8.334 1.00 0.00 H new ATOM 0 HA LEU A 2 53.184 5.085 -9.274 1.00 0.00 H new ATOM 0 HB2 LEU A 2 51.583 5.756 -7.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 52.354 4.552 -6.382 1.00 0.00 H new ATOM 0 HG LEU A 2 54.601 5.763 -7.075 1.00 0.00 H new ATOM 0 HD11 LEU A 2 54.311 8.203 -7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 2 53.594 7.245 -8.784 1.00 0.00 H new ATOM 0 HD13 LEU A 2 52.547 7.976 -7.544 1.00 0.00 H new ATOM 0 HD21 LEU A 2 54.324 7.339 -5.149 1.00 0.00 H new ATOM 0 HD22 LEU A 2 52.563 7.085 -5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 2 53.643 5.738 -4.773 1.00 0.00 H new ATOM 42 N GLY A 3 53.763 2.361 -7.502 1.00 0.00 N ATOM 43 CA GLY A 3 54.795 1.402 -7.139 1.00 0.00 C ATOM 44 C GLY A 3 55.530 1.816 -5.880 1.00 0.00 C ATOM 45 O GLY A 3 55.563 1.074 -4.897 1.00 0.00 O ATOM 0 H GLY A 3 52.820 2.098 -7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.344 0.421 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.506 1.305 -7.960 1.00 0.00 H new ATOM 49 N ALA A 4 56.119 3.009 -5.905 1.00 0.00 N ATOM 50 CA ALA A 4 56.854 3.518 -4.751 1.00 0.00 C ATOM 51 C ALA A 4 55.885 4.026 -3.688 1.00 0.00 C ATOM 52 O ALA A 4 54.688 3.743 -3.739 1.00 0.00 O ATOM 53 CB ALA A 4 57.781 4.640 -5.186 1.00 0.00 C ATOM 0 H ALA A 4 56.102 3.638 -6.708 1.00 0.00 H new ATOM 0 HA ALA A 4 57.446 2.708 -4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 4 58.327 5.017 -4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.487 4.262 -5.925 1.00 0.00 H new ATOM 0 HB3 ALA A 4 57.194 5.447 -5.624 1.00 0.00 H new ATOM 59 N LEU A 5 56.412 4.782 -2.723 1.00 0.00 N ATOM 60 CA LEU A 5 55.592 5.337 -1.641 1.00 0.00 C ATOM 61 C LEU A 5 55.952 6.800 -1.405 1.00 0.00 C ATOM 62 O LEU A 5 56.307 7.190 -0.291 1.00 0.00 O ATOM 63 CB LEU A 5 55.811 4.544 -0.342 1.00 0.00 C ATOM 64 CG LEU A 5 55.404 3.053 -0.530 1.00 0.00 C ATOM 65 CD1 LEU A 5 56.619 2.210 -0.947 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.849 2.489 0.787 1.00 0.00 C ATOM 0 H LEU A 5 57.401 5.024 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 5 54.545 5.264 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 5 56.858 4.605 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.225 4.987 0.463 1.00 0.00 H new ATOM 0 HG LEU A 5 54.643 3.007 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 5 56.315 1.171 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 5 57.019 2.588 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 5 57.387 2.272 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 5 54.567 1.446 0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 5 55.612 2.557 1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.973 3.064 1.089 1.00 0.00 H new ATOM 78 N ILE A 6 55.859 7.608 -2.460 1.00 0.00 N ATOM 79 CA ILE A 6 56.177 9.038 -2.368 1.00 0.00 C ATOM 80 C ILE A 6 55.145 9.857 -3.097 1.00 0.00 C ATOM 81 O ILE A 6 53.947 9.620 -2.930 1.00 0.00 O ATOM 82 CB ILE A 6 57.597 9.346 -2.916 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.520 8.154 -2.619 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.163 10.616 -2.252 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.949 8.476 -3.071 1.00 0.00 C ATOM 0 H ILE A 6 55.567 7.301 -3.388 1.00 0.00 H new ATOM 0 HA ILE A 6 56.162 9.310 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 6 57.538 9.511 -3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.508 7.931 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.158 7.265 -3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.159 10.820 -2.646 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.508 11.461 -2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.223 10.467 -1.174 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.598 7.627 -2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.955 8.677 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.311 9.353 -2.535 1.00 0.00 H new ATOM 97 N LYS A 7 55.582 10.938 -3.767 1.00 0.00 N ATOM 98 CA LYS A 7 54.604 11.882 -4.314 1.00 0.00 C ATOM 99 C LYS A 7 53.759 12.223 -3.092 1.00 0.00 C ATOM 100 O LYS A 7 52.559 12.496 -3.126 1.00 0.00 O ATOM 101 CB LYS A 7 53.769 11.253 -5.440 1.00 0.00 C ATOM 102 CG LYS A 7 53.091 12.361 -6.258 1.00 0.00 C ATOM 103 CD LYS A 7 52.195 11.746 -7.351 1.00 0.00 C ATOM 104 CE LYS A 7 53.040 11.263 -8.539 1.00 0.00 C ATOM 105 NZ LYS A 7 52.141 10.944 -9.685 1.00 0.00 N ATOM 0 H LYS A 7 56.561 11.170 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 7 55.058 12.757 -4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.407 10.649 -6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.017 10.585 -5.019 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.493 12.993 -5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.847 13.000 -6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 7 51.630 10.911 -6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 7 51.469 12.485 -7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.757 12.032 -8.827 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.615 10.381 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 52.710 10.616 -10.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 51.474 10.197 -9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 51.611 11.796 -9.958 1.00 0.00 H new ATOM 119 N GLY A 8 54.503 12.038 -2.007 1.00 0.00 N ATOM 120 CA GLY A 8 54.076 12.123 -0.651 1.00 0.00 C ATOM 121 C GLY A 8 52.648 11.663 -0.460 1.00 0.00 C ATOM 122 O GLY A 8 51.711 12.462 -0.459 1.00 0.00 O ATOM 0 H GLY A 8 55.494 11.808 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.735 11.518 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.171 13.153 -0.308 1.00 0.00 H new ATOM 126 N ALA A 9 52.496 10.353 -0.303 1.00 0.00 N ATOM 127 CA ALA A 9 51.189 9.749 -0.113 1.00 0.00 C ATOM 128 C ALA A 9 50.242 10.203 -1.209 1.00 0.00 C ATOM 129 O ALA A 9 49.324 10.972 -0.949 1.00 0.00 O ATOM 130 CB ALA A 9 50.633 10.132 1.249 1.00 0.00 C ATOM 0 H ALA A 9 53.269 9.688 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 9 51.290 8.665 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.653 9.675 1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.308 9.780 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.540 11.216 1.312 1.00 0.00 H new ATOM 136 N ILE A 10 50.487 9.724 -2.434 1.00 0.00 N ATOM 137 CA ILE A 10 49.664 10.088 -3.595 1.00 0.00 C ATOM 138 C ILE A 10 49.860 11.575 -3.920 1.00 0.00 C ATOM 139 O ILE A 10 50.437 11.923 -4.949 1.00 0.00 O ATOM 140 CB ILE A 10 48.142 9.745 -3.358 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.843 8.325 -3.880 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.211 10.748 -4.065 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.717 7.306 -3.140 1.00 0.00 C ATOM 0 H ILE A 10 51.250 9.082 -2.648 1.00 0.00 H new ATOM 0 HA ILE A 10 49.989 9.496 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 10 47.954 9.804 -2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.789 8.088 -3.734 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.036 8.273 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.173 10.476 -3.876 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.399 11.751 -3.682 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.402 10.728 -5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.502 6.304 -3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.769 7.538 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.502 7.350 -2.072 1.00 0.00 H new ATOM 155 N HIS A 11 49.373 12.439 -3.040 1.00 0.00 N ATOM 156 CA HIS A 11 49.487 13.880 -3.230 1.00 0.00 C ATOM 157 C HIS A 11 49.458 14.558 -1.874 1.00 0.00 C ATOM 158 O HIS A 11 49.493 15.785 -1.772 1.00 0.00 O ATOM 159 CB HIS A 11 48.315 14.385 -4.072 1.00 0.00 C ATOM 160 CG HIS A 11 48.507 15.846 -4.374 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.920 16.843 -3.611 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.219 16.493 -5.353 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.286 18.025 -4.138 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.078 17.870 -5.202 1.00 0.00 N ATOM 0 H HIS A 11 48.893 12.166 -2.183 1.00 0.00 H new ATOM 0 HA HIS A 11 50.421 14.108 -3.743 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.248 13.817 -5.000 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.377 14.233 -3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.800 16.008 -6.123 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.977 18.983 -3.748 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.491 18.602 -5.780 1.00 0.00 H new ATOM 172 N GLY A 12 49.381 13.739 -0.836 1.00 0.00 N ATOM 173 CA GLY A 12 49.333 14.249 0.518 1.00 0.00 C ATOM 174 C GLY A 12 48.107 15.114 0.736 1.00 0.00 C ATOM 175 O GLY A 12 48.055 15.913 1.670 1.00 0.00 O ATOM 0 H GLY A 12 49.351 12.722 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.324 13.417 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.232 14.830 0.722 1.00 0.00 H new ATOM 179 N GLY A 13 47.115 14.949 -0.139 1.00 0.00 N ATOM 180 CA GLY A 13 45.886 15.720 -0.046 1.00 0.00 C ATOM 181 C GLY A 13 44.746 15.070 -0.806 1.00 0.00 C ATOM 182 O GLY A 13 43.594 15.132 -0.378 1.00 0.00 O ATOM 0 H GLY A 13 47.143 14.289 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.606 15.830 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.057 16.723 -0.438 1.00 0.00 H new ATOM 186 N ARG A 14 45.064 14.434 -1.935 1.00 0.00 N ATOM 187 CA ARG A 14 44.039 13.767 -2.738 1.00 0.00 C ATOM 188 C ARG A 14 43.763 12.387 -2.157 1.00 0.00 C ATOM 189 O ARG A 14 42.681 11.827 -2.336 1.00 0.00 O ATOM 190 CB ARG A 14 44.510 13.644 -4.196 1.00 0.00 C ATOM 191 CG ARG A 14 43.471 12.894 -5.051 1.00 0.00 C ATOM 192 CD ARG A 14 42.111 13.607 -5.007 1.00 0.00 C ATOM 193 NE ARG A 14 41.326 13.242 -6.220 1.00 0.00 N ATOM 194 CZ ARG A 14 40.050 13.510 -6.279 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.236 13.002 -5.396 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.591 14.290 -7.221 1.00 0.00 N ATOM 0 H ARG A 14 46.010 14.367 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 14 43.122 14.356 -2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.680 14.637 -4.612 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.463 13.117 -4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.820 12.830 -6.082 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.363 11.872 -4.687 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.566 13.321 -4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.254 14.687 -4.963 1.00 0.00 H new ATOM 0 HE ARG A 14 41.787 12.782 -7.005 1.00 0.00 H new ATOM 0 HH11 ARG A 14 39.597 12.395 -4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.239 13.211 -5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.230 14.689 -7.909 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.594 14.500 -7.268 1.00 0.00 H new ATOM 210 N PHE A 15 44.755 11.848 -1.453 1.00 0.00 N ATOM 211 CA PHE A 15 44.621 10.530 -0.835 1.00 0.00 C ATOM 212 C PHE A 15 43.284 10.404 -0.110 1.00 0.00 C ATOM 213 O PHE A 15 42.505 9.491 -0.383 1.00 0.00 O ATOM 214 CB PHE A 15 45.760 10.301 0.160 1.00 0.00 C ATOM 215 CG PHE A 15 45.640 8.917 0.754 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.973 8.729 1.985 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.192 7.809 0.075 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.861 7.435 2.536 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.080 6.514 0.627 1.00 0.00 C ATOM 220 CZ PHE A 15 45.414 6.327 1.859 1.00 0.00 C ATOM 0 H PHE A 15 45.656 12.300 -1.296 1.00 0.00 H new ATOM 0 HA PHE A 15 44.666 9.779 -1.624 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.722 10.411 -0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.724 11.052 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.549 9.576 2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 15 46.700 7.952 -0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.351 7.292 3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.503 5.667 0.108 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.328 5.337 2.282 1.00 0.00 H new ATOM 230 N ILE A 16 43.025 11.322 0.817 1.00 0.00 N ATOM 231 CA ILE A 16 41.778 11.294 1.571 1.00 0.00 C ATOM 232 C ILE A 16 40.595 11.565 0.641 1.00 0.00 C ATOM 233 O ILE A 16 39.972 10.624 0.146 1.00 0.00 O ATOM 234 CB ILE A 16 41.794 12.323 2.723 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.106 12.169 3.510 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.602 12.068 3.657 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.187 13.225 4.617 1.00 0.00 C ATOM 0 H ILE A 16 43.655 12.086 1.062 1.00 0.00 H new ATOM 0 HA ILE A 16 41.672 10.301 2.008 1.00 0.00 H new ATOM 0 HB ILE A 16 41.722 13.332 2.318 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.163 11.171 3.945 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.957 12.272 2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.614 12.795 4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.673 12.167 3.096 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.672 11.061 4.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.121 13.105 5.167 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.152 14.220 4.174 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.346 13.102 5.299 1.00 0.00 H new ATOM 249 N HIS A 17 40.278 12.838 0.392 1.00 0.00 N ATOM 250 CA HIS A 17 39.154 13.155 -0.500 1.00 0.00 C ATOM 251 C HIS A 17 39.221 14.601 -0.988 1.00 0.00 C ATOM 252 O HIS A 17 38.202 15.204 -1.325 1.00 0.00 O ATOM 253 CB HIS A 17 37.830 12.909 0.225 1.00 0.00 C ATOM 254 CG HIS A 17 36.689 13.083 -0.740 1.00 0.00 C ATOM 255 ND1 HIS A 17 35.576 13.853 -0.438 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.474 12.590 -2.003 1.00 0.00 C ATOM 257 CE1 HIS A 17 34.750 13.802 -1.498 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.249 13.046 -2.480 1.00 0.00 N ATOM 0 H HIS A 17 40.765 13.646 0.780 1.00 0.00 H new ATOM 0 HA HIS A 17 39.219 12.503 -1.371 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.815 11.903 0.645 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.725 13.604 1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.152 11.946 -2.544 1.00 0.00 H new ATOM 0 HE1 HIS A 17 33.799 14.311 -1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.823 12.846 -3.385 1.00 0.00 H new ATOM 266 N GLY A 18 40.432 15.145 -1.014 1.00 0.00 N ATOM 267 CA GLY A 18 40.671 16.514 -1.445 1.00 0.00 C ATOM 268 C GLY A 18 41.699 17.137 -0.544 1.00 0.00 C ATOM 269 O GLY A 18 42.734 17.637 -0.985 1.00 0.00 O ATOM 0 H GLY A 18 41.277 14.646 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.018 16.528 -2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.744 17.087 -1.412 1.00 0.00 H new ATOM 273 N MET A 19 41.405 17.043 0.740 1.00 0.00 N ATOM 274 CA MET A 19 42.279 17.531 1.797 1.00 0.00 C ATOM 275 C MET A 19 41.533 17.464 3.112 1.00 0.00 C ATOM 276 O MET A 19 40.916 18.437 3.544 1.00 0.00 O ATOM 277 CB MET A 19 42.834 18.963 1.506 1.00 0.00 C ATOM 278 CG MET A 19 44.362 18.931 1.340 1.00 0.00 C ATOM 279 SD MET A 19 44.986 20.622 1.176 1.00 0.00 S ATOM 280 CE MET A 19 46.625 20.196 0.538 1.00 0.00 C ATOM 0 H MET A 19 40.543 16.621 1.085 1.00 0.00 H new ATOM 0 HA MET A 19 43.160 16.891 1.849 1.00 0.00 H new ATOM 0 HB2 MET A 19 42.373 19.360 0.601 1.00 0.00 H new ATOM 0 HB3 MET A 19 42.566 19.635 2.321 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.822 18.444 2.200 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.631 18.346 0.461 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.195 21.108 0.361 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.149 19.576 1.266 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.520 19.647 -0.398 1.00 0.00 H new ATOM 290 N ILE A 20 41.541 16.270 3.711 1.00 0.00 N ATOM 291 CA ILE A 20 40.794 16.060 4.940 1.00 0.00 C ATOM 292 C ILE A 20 39.344 16.295 4.570 1.00 0.00 C ATOM 293 O ILE A 20 38.487 16.573 5.404 1.00 0.00 O ATOM 294 CB ILE A 20 41.234 17.032 6.069 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.771 17.129 6.091 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.740 16.513 7.431 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.227 17.994 7.273 1.00 0.00 C ATOM 0 H ILE A 20 42.047 15.453 3.369 1.00 0.00 H new ATOM 0 HA ILE A 20 40.967 15.058 5.333 1.00 0.00 H new ATOM 0 HB ILE A 20 40.804 18.016 5.880 1.00 0.00 H new ATOM 0 HG12 ILE A 20 43.205 16.132 6.171 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.130 17.559 5.156 1.00 0.00 H new ATOM 0 HG21 ILE A 20 41.053 17.200 8.217 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.652 16.444 7.421 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.165 15.527 7.621 1.00 0.00 H new ATOM 0 HD11 ILE A 20 44.315 18.056 7.280 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.807 18.995 7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.883 17.546 8.205 1.00 0.00 H new ATOM 309 N GLN A 21 39.139 16.234 3.248 1.00 0.00 N ATOM 310 CA GLN A 21 37.848 16.490 2.614 1.00 0.00 C ATOM 311 C GLN A 21 37.876 17.937 2.184 1.00 0.00 C ATOM 312 O GLN A 21 36.861 18.633 2.171 1.00 0.00 O ATOM 313 CB GLN A 21 36.658 16.221 3.561 1.00 0.00 C ATOM 314 CG GLN A 21 35.377 16.014 2.744 1.00 0.00 C ATOM 315 CD GLN A 21 34.182 15.883 3.691 1.00 0.00 C ATOM 316 OE1 GLN A 21 33.622 14.815 3.838 1.00 0.00 O ATOM 317 NE2 GLN A 21 33.767 16.933 4.346 1.00 0.00 N ATOM 0 H GLN A 21 39.877 16.002 2.584 1.00 0.00 H new ATOM 0 HA GLN A 21 37.702 15.816 1.770 1.00 0.00 H new ATOM 0 HB2 GLN A 21 36.858 15.339 4.169 1.00 0.00 H new ATOM 0 HB3 GLN A 21 36.531 17.059 4.247 1.00 0.00 H new ATOM 0 HG2 GLN A 21 35.226 16.854 2.066 1.00 0.00 H new ATOM 0 HG3 GLN A 21 35.466 15.119 2.128 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.237 17.830 4.223 1.00 0.00 H new ATOM 0 HE22 GLN A 21 32.973 16.857 4.981 1.00 0.00 H new ATOM 326 N ASN A 22 39.091 18.380 1.864 1.00 0.00 N ATOM 327 CA ASN A 22 39.332 19.750 1.463 1.00 0.00 C ATOM 328 C ASN A 22 38.631 20.689 2.422 1.00 0.00 C ATOM 329 O ASN A 22 37.905 21.601 2.025 1.00 0.00 O ATOM 330 CB ASN A 22 38.890 19.952 0.022 1.00 0.00 C ATOM 331 CG ASN A 22 39.041 21.425 -0.365 1.00 0.00 C ATOM 332 OD1 ASN A 22 38.082 22.170 -0.350 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.213 21.878 -0.715 1.00 0.00 N ATOM 0 H ASN A 22 39.927 17.796 1.878 1.00 0.00 H new ATOM 0 HA ASN A 22 40.398 19.974 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.489 19.329 -0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.852 19.640 -0.097 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.324 22.858 -0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.019 21.252 -0.728 1.00 0.00 H new ATOM 340 N HIS A 23 38.872 20.434 3.706 1.00 0.00 N ATOM 341 CA HIS A 23 38.274 21.239 4.765 1.00 0.00 C ATOM 342 C HIS A 23 38.628 22.712 4.586 1.00 0.00 C ATOM 343 O HIS A 23 37.814 23.501 4.105 1.00 0.00 O ATOM 344 CB HIS A 23 38.762 20.753 6.131 1.00 0.00 C ATOM 345 CG HIS A 23 38.102 21.560 7.215 1.00 0.00 C ATOM 346 ND1 HIS A 23 36.728 21.563 7.401 1.00 0.00 N ATOM 347 CD2 HIS A 23 38.612 22.396 8.177 1.00 0.00 C ATOM 348 CE1 HIS A 23 36.461 22.375 8.439 1.00 0.00 C ATOM 349 NE2 HIS A 23 37.573 22.909 8.949 1.00 0.00 N ATOM 0 H HIS A 23 39.474 19.680 4.036 1.00 0.00 H new ATOM 0 HA HIS A 23 37.191 21.131 4.709 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.529 19.696 6.257 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.845 20.851 6.198 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.659 22.621 8.314 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.468 22.571 8.814 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.646 23.554 9.735 1.00 0.00 H new ATOM 357 N HIS A 24 39.844 23.078 4.978 1.00 0.00 N ATOM 358 CA HIS A 24 40.291 24.460 4.856 1.00 0.00 C ATOM 359 C HIS A 24 40.305 24.891 3.393 1.00 0.00 C ATOM 360 O HIS A 24 40.317 24.054 2.490 1.00 0.00 O ATOM 361 CB HIS A 24 41.693 24.610 5.448 1.00 0.00 C ATOM 362 CG HIS A 24 42.112 26.053 5.386 1.00 0.00 C ATOM 363 ND1 HIS A 24 42.408 26.684 4.188 1.00 0.00 N ATOM 364 CD2 HIS A 24 42.292 27.000 6.364 1.00 0.00 C ATOM 365 CE1 HIS A 24 42.747 27.954 4.472 1.00 0.00 C ATOM 366 NE2 HIS A 24 42.692 28.200 5.784 1.00 0.00 N ATOM 0 H HIS A 24 40.533 22.442 5.380 1.00 0.00 H new ATOM 0 HA HIS A 24 39.596 25.097 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 24 41.702 24.262 6.481 1.00 0.00 H new ATOM 0 HB3 HIS A 24 42.400 23.991 4.896 1.00 0.00 H new ATOM 0 HD2 HIS A 24 42.146 26.838 7.422 1.00 0.00 H new ATOM 0 HE1 HIS A 24 43.029 28.686 3.730 1.00 0.00 H new ATOM 0 HE2 HIS A 24 42.899 29.079 6.259 1.00 0.00 H new TER 374 HIS A 24