USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -0.468 K(o=-0.47,f=-2.9) USER MOD Set 2.1: A 17 HIS : no HD1:sc= -5.54! C(o=-9.5!,f=-11!) USER MOD Set 2.2: A 21 GLN : amide:sc= -3.98! C(o=-9.5!,f=-14!) USER MOD Single : A 1 PHE N :NH3+ 146:sc= 0.781 (180deg=0.204) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.15) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.677 F(o=-1.2,f=-0.68) USER MOD Single : A 24 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 60.496 11.868 -12.349 1.00 0.00 N ATOM 2 CA PHE A 1 59.203 11.676 -11.699 1.00 0.00 C ATOM 3 C PHE A 1 59.093 10.263 -11.134 1.00 0.00 C ATOM 4 O PHE A 1 59.105 9.284 -11.880 1.00 0.00 O ATOM 5 CB PHE A 1 58.073 11.918 -12.701 1.00 0.00 C ATOM 6 CG PHE A 1 58.099 13.357 -13.156 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.417 14.345 -12.412 1.00 0.00 C ATOM 8 CD2 PHE A 1 58.807 13.717 -14.324 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.441 15.691 -12.836 1.00 0.00 C ATOM 10 CE2 PHE A 1 58.832 15.064 -14.748 1.00 0.00 C ATOM 11 CZ PHE A 1 58.149 16.051 -14.004 1.00 0.00 C ATOM 0 H1 PHE A 1 60.384 12.504 -13.164 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.166 12.287 -11.673 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.861 10.950 -12.674 1.00 0.00 H new ATOM 0 HA PHE A 1 59.119 12.390 -10.880 1.00 0.00 H new ATOM 0 HB2 PHE A 1 58.184 11.253 -13.558 1.00 0.00 H new ATOM 0 HB3 PHE A 1 57.111 11.688 -12.242 1.00 0.00 H new ATOM 0 HD1 PHE A 1 56.877 14.070 -11.518 1.00 0.00 H new ATOM 0 HD2 PHE A 1 59.329 12.962 -14.893 1.00 0.00 H new ATOM 0 HE1 PHE A 1 56.918 16.446 -12.267 1.00 0.00 H new ATOM 0 HE2 PHE A 1 59.373 15.339 -15.641 1.00 0.00 H new ATOM 0 HZ PHE A 1 58.168 17.081 -14.328 1.00 0.00 H new ATOM 23 N LEU A 2 58.985 10.165 -9.813 1.00 0.00 N ATOM 24 CA LEU A 2 58.873 8.864 -9.161 1.00 0.00 C ATOM 25 C LEU A 2 57.508 8.241 -9.445 1.00 0.00 C ATOM 26 O LEU A 2 56.859 8.570 -10.438 1.00 0.00 O ATOM 27 CB LEU A 2 59.070 9.015 -7.647 1.00 0.00 C ATOM 28 CG LEU A 2 60.242 9.960 -7.364 1.00 0.00 C ATOM 29 CD1 LEU A 2 60.483 10.026 -5.852 1.00 0.00 C ATOM 30 CD2 LEU A 2 61.510 9.448 -8.065 1.00 0.00 C ATOM 0 H LEU A 2 58.973 10.963 -9.177 1.00 0.00 H new ATOM 0 HA LEU A 2 59.648 8.209 -9.560 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.160 9.404 -7.190 1.00 0.00 H new ATOM 0 HB3 LEU A 2 59.261 8.040 -7.198 1.00 0.00 H new ATOM 0 HG LEU A 2 60.004 10.954 -7.743 1.00 0.00 H new ATOM 0 HD11 LEU A 2 61.316 10.697 -5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 2 59.586 10.398 -5.356 1.00 0.00 H new ATOM 0 HD13 LEU A 2 60.718 9.030 -5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 2 62.339 10.126 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 2 61.754 8.453 -7.694 1.00 0.00 H new ATOM 0 HD23 LEU A 2 61.338 9.402 -9.140 1.00 0.00 H new ATOM 42 N GLY A 3 57.081 7.340 -8.567 1.00 0.00 N ATOM 43 CA GLY A 3 55.800 6.680 -8.732 1.00 0.00 C ATOM 44 C GLY A 3 55.523 5.697 -7.613 1.00 0.00 C ATOM 45 O GLY A 3 54.427 5.145 -7.514 1.00 0.00 O ATOM 0 H GLY A 3 57.603 7.054 -7.739 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.008 7.428 -8.763 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.782 6.157 -9.688 1.00 0.00 H new ATOM 49 N ALA A 4 56.523 5.478 -6.765 1.00 0.00 N ATOM 50 CA ALA A 4 56.375 4.554 -5.647 1.00 0.00 C ATOM 51 C ALA A 4 55.431 5.131 -4.598 1.00 0.00 C ATOM 52 O ALA A 4 54.773 6.144 -4.832 1.00 0.00 O ATOM 53 CB ALA A 4 57.734 4.277 -5.024 1.00 0.00 C ATOM 0 H ALA A 4 57.438 5.924 -6.830 1.00 0.00 H new ATOM 0 HA ALA A 4 55.952 3.621 -6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 4 57.617 3.586 -4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.394 3.836 -5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 4 58.167 5.211 -4.665 1.00 0.00 H new ATOM 59 N LEU A 5 55.369 4.478 -3.442 1.00 0.00 N ATOM 60 CA LEU A 5 54.503 4.933 -2.359 1.00 0.00 C ATOM 61 C LEU A 5 55.119 6.137 -1.648 1.00 0.00 C ATOM 62 O LEU A 5 55.445 6.069 -0.464 1.00 0.00 O ATOM 63 CB LEU A 5 54.280 3.796 -1.352 1.00 0.00 C ATOM 64 CG LEU A 5 53.997 2.483 -2.092 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.760 1.369 -1.068 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.752 2.639 -2.979 1.00 0.00 C ATOM 0 H LEU A 5 55.905 3.636 -3.231 1.00 0.00 H new ATOM 0 HA LEU A 5 53.545 5.231 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 5 55.160 3.683 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.444 4.040 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 5 54.851 2.231 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.558 0.433 -1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.646 1.253 -0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.906 1.627 -0.441 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.558 1.702 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.893 2.894 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 5 52.921 3.432 -3.707 1.00 0.00 H new ATOM 78 N ILE A 6 55.274 7.239 -2.380 1.00 0.00 N ATOM 79 CA ILE A 6 55.852 8.457 -1.811 1.00 0.00 C ATOM 80 C ILE A 6 55.279 9.677 -2.491 1.00 0.00 C ATOM 81 O ILE A 6 54.074 9.716 -2.741 1.00 0.00 O ATOM 82 CB ILE A 6 57.411 8.422 -1.882 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.021 9.362 -0.797 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.914 8.813 -3.303 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.184 8.609 0.532 1.00 0.00 C ATOM 0 H ILE A 6 55.010 7.315 -3.362 1.00 0.00 H new ATOM 0 HA ILE A 6 55.585 8.513 -0.756 1.00 0.00 H new ATOM 0 HB ILE A 6 57.742 7.403 -1.683 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.989 9.735 -1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.377 10.230 -0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.003 8.781 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.515 8.112 -4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.576 9.821 -3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 6 58.611 9.278 1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 6 57.210 8.258 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 6 58.847 7.756 0.388 1.00 0.00 H new ATOM 97 N LYS A 7 56.075 10.754 -2.629 1.00 0.00 N ATOM 98 CA LYS A 7 55.496 12.021 -3.085 1.00 0.00 C ATOM 99 C LYS A 7 54.363 12.235 -2.094 1.00 0.00 C ATOM 100 O LYS A 7 53.300 12.798 -2.358 1.00 0.00 O ATOM 101 CB LYS A 7 54.982 11.947 -4.528 1.00 0.00 C ATOM 102 CG LYS A 7 56.149 11.642 -5.469 1.00 0.00 C ATOM 103 CD LYS A 7 55.618 11.352 -6.880 1.00 0.00 C ATOM 104 CE LYS A 7 54.975 12.609 -7.482 1.00 0.00 C ATOM 105 NZ LYS A 7 54.896 12.461 -8.963 1.00 0.00 N ATOM 0 H LYS A 7 57.077 10.772 -2.440 1.00 0.00 H new ATOM 0 HA LYS A 7 56.220 12.836 -3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.219 11.173 -4.615 1.00 0.00 H new ATOM 0 HB3 LYS A 7 54.513 12.890 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.837 12.487 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 7 56.712 10.785 -5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.433 11.012 -7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.886 10.545 -6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.978 12.756 -7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.562 13.491 -7.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.461 13.311 -9.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 55.853 12.340 -9.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.319 11.628 -9.198 1.00 0.00 H new ATOM 119 N GLY A 8 54.667 11.601 -0.968 1.00 0.00 N ATOM 120 CA GLY A 8 53.835 11.444 0.176 1.00 0.00 C ATOM 121 C GLY A 8 52.371 11.319 -0.185 1.00 0.00 C ATOM 122 O GLY A 8 51.652 12.310 -0.292 1.00 0.00 O ATOM 0 H GLY A 8 55.576 11.156 -0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.146 10.558 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.971 12.298 0.840 1.00 0.00 H new ATOM 126 N ALA A 9 51.945 10.072 -0.378 1.00 0.00 N ATOM 127 CA ALA A 9 50.570 9.752 -0.736 1.00 0.00 C ATOM 128 C ALA A 9 50.006 10.779 -1.702 1.00 0.00 C ATOM 129 O ALA A 9 48.901 11.273 -1.496 1.00 0.00 O ATOM 130 CB ALA A 9 49.712 9.694 0.519 1.00 0.00 C ATOM 0 H ALA A 9 52.548 9.254 -0.289 1.00 0.00 H new ATOM 0 HA ALA A 9 50.560 8.780 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.684 9.454 0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.098 8.926 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.738 10.660 1.022 1.00 0.00 H new ATOM 136 N ILE A 10 50.789 11.096 -2.746 1.00 0.00 N ATOM 137 CA ILE A 10 50.399 12.084 -3.763 1.00 0.00 C ATOM 138 C ILE A 10 49.576 13.210 -3.134 1.00 0.00 C ATOM 139 O ILE A 10 50.131 14.179 -2.615 1.00 0.00 O ATOM 140 CB ILE A 10 49.611 11.456 -4.966 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.639 10.332 -4.499 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.595 10.908 -6.015 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.339 8.964 -4.357 1.00 0.00 C ATOM 0 H ILE A 10 51.705 10.677 -2.908 1.00 0.00 H new ATOM 0 HA ILE A 10 51.328 12.487 -4.166 1.00 0.00 H new ATOM 0 HB ILE A 10 49.008 12.245 -5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.199 10.612 -3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.820 10.245 -5.213 1.00 0.00 H new ATOM 0 HG21 ILE A 10 50.038 10.475 -6.845 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.223 11.719 -6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.222 10.142 -5.560 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.616 8.217 -4.029 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.756 8.667 -5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 10 50.140 9.040 -3.622 1.00 0.00 H new ATOM 155 N HIS A 11 48.257 13.074 -3.170 1.00 0.00 N ATOM 156 CA HIS A 11 47.385 14.079 -2.589 1.00 0.00 C ATOM 157 C HIS A 11 47.793 14.380 -1.148 1.00 0.00 C ATOM 158 O HIS A 11 47.269 15.311 -0.536 1.00 0.00 O ATOM 159 CB HIS A 11 45.936 13.597 -2.624 1.00 0.00 C ATOM 160 CG HIS A 11 45.599 13.125 -4.012 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.016 11.891 -4.252 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.762 13.710 -5.244 1.00 0.00 C ATOM 163 CE1 HIS A 11 44.849 11.773 -5.582 1.00 0.00 C ATOM 164 NE2 HIS A 11 45.287 12.854 -6.233 1.00 0.00 N ATOM 0 H HIS A 11 47.773 12.282 -3.593 1.00 0.00 H new ATOM 0 HA HIS A 11 47.476 14.993 -3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.793 12.787 -1.908 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.266 14.404 -2.330 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.193 14.685 -5.418 1.00 0.00 H new ATOM 0 HE1 HIS A 11 44.414 10.910 -6.064 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.276 13.017 -7.240 1.00 0.00 H new ATOM 172 N GLY A 12 48.736 13.604 -0.603 1.00 0.00 N ATOM 173 CA GLY A 12 49.180 13.842 0.757 1.00 0.00 C ATOM 174 C GLY A 12 49.883 15.179 0.871 1.00 0.00 C ATOM 175 O GLY A 12 50.341 15.569 1.945 1.00 0.00 O ATOM 0 H GLY A 12 49.192 12.825 -1.077 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.325 13.818 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.855 13.044 1.068 1.00 0.00 H new ATOM 179 N GLY A 13 49.960 15.884 -0.256 1.00 0.00 N ATOM 180 CA GLY A 13 50.601 17.184 -0.302 1.00 0.00 C ATOM 181 C GLY A 13 50.177 17.967 -1.530 1.00 0.00 C ATOM 182 O GLY A 13 50.217 19.197 -1.541 1.00 0.00 O ATOM 0 H GLY A 13 49.583 15.570 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.348 17.748 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.684 17.058 -0.305 1.00 0.00 H new ATOM 186 N ARG A 14 49.763 17.244 -2.572 1.00 0.00 N ATOM 187 CA ARG A 14 49.324 17.878 -3.812 1.00 0.00 C ATOM 188 C ARG A 14 47.912 18.448 -3.637 1.00 0.00 C ATOM 189 O ARG A 14 47.548 19.444 -4.263 1.00 0.00 O ATOM 190 CB ARG A 14 49.354 16.835 -4.956 1.00 0.00 C ATOM 191 CG ARG A 14 49.707 17.498 -6.301 1.00 0.00 C ATOM 192 CD ARG A 14 48.678 18.582 -6.656 1.00 0.00 C ATOM 193 NE ARG A 14 48.673 18.790 -8.131 1.00 0.00 N ATOM 194 CZ ARG A 14 47.719 19.485 -8.689 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.558 18.934 -8.916 1.00 0.00 N ATOM 196 NH2 ARG A 14 47.926 20.730 -9.019 1.00 0.00 N ATOM 0 H ARG A 14 49.723 16.225 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 14 49.995 18.699 -4.063 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.085 16.059 -4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.383 16.346 -5.032 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.703 17.938 -6.245 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.735 16.744 -7.088 1.00 0.00 H new ATOM 0 HD2 ARG A 14 47.686 18.284 -6.316 1.00 0.00 H new ATOM 0 HD3 ARG A 14 48.923 19.514 -6.146 1.00 0.00 H new ATOM 0 HE ARG A 14 49.415 18.389 -8.705 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.396 17.961 -8.657 1.00 0.00 H new ATOM 0 HH12 ARG A 14 45.812 19.477 -9.352 1.00 0.00 H new ATOM 0 HH21 ARG A 14 48.833 21.161 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 14 47.181 21.273 -9.455 1.00 0.00 H new ATOM 210 N PHE A 15 47.122 17.807 -2.779 1.00 0.00 N ATOM 211 CA PHE A 15 45.750 18.247 -2.522 1.00 0.00 C ATOM 212 C PHE A 15 45.664 19.770 -2.417 1.00 0.00 C ATOM 213 O PHE A 15 44.962 20.414 -3.198 1.00 0.00 O ATOM 214 CB PHE A 15 45.235 17.618 -1.227 1.00 0.00 C ATOM 215 CG PHE A 15 43.770 17.948 -1.056 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.382 19.067 -0.286 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.789 17.136 -1.665 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.012 19.374 -0.127 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.419 17.443 -1.506 1.00 0.00 C ATOM 220 CZ PHE A 15 41.032 18.562 -0.738 1.00 0.00 C ATOM 0 H PHE A 15 47.406 16.982 -2.250 1.00 0.00 H new ATOM 0 HA PHE A 15 45.133 17.925 -3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.375 16.537 -1.254 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.805 17.992 -0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.132 19.688 0.181 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.086 16.280 -2.253 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.715 20.229 0.462 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.668 16.822 -1.972 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.985 18.797 -0.618 1.00 0.00 H new ATOM 230 N ILE A 16 46.374 20.340 -1.448 1.00 0.00 N ATOM 231 CA ILE A 16 46.357 21.786 -1.259 1.00 0.00 C ATOM 232 C ILE A 16 46.921 22.492 -2.495 1.00 0.00 C ATOM 233 O ILE A 16 46.162 22.970 -3.338 1.00 0.00 O ATOM 234 CB ILE A 16 47.172 22.192 -0.013 1.00 0.00 C ATOM 235 CG1 ILE A 16 46.772 21.287 1.162 1.00 0.00 C ATOM 236 CG2 ILE A 16 46.884 23.657 0.341 1.00 0.00 C ATOM 237 CD1 ILE A 16 47.473 21.742 2.447 1.00 0.00 C ATOM 0 H ILE A 16 46.962 19.830 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 16 45.321 22.091 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 16 48.237 22.080 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.691 21.315 1.300 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.038 20.253 0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.462 23.939 1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 16 47.164 24.296 -0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 16 45.821 23.779 0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.180 21.092 3.271 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.553 21.690 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.185 22.768 2.675 1.00 0.00 H new ATOM 249 N HIS A 17 48.246 22.551 -2.605 1.00 0.00 N ATOM 250 CA HIS A 17 48.873 23.201 -3.754 1.00 0.00 C ATOM 251 C HIS A 17 50.375 22.927 -3.762 1.00 0.00 C ATOM 252 O HIS A 17 51.185 23.838 -3.927 1.00 0.00 O ATOM 253 CB HIS A 17 48.621 24.712 -3.702 1.00 0.00 C ATOM 254 CG HIS A 17 48.996 25.338 -5.018 1.00 0.00 C ATOM 255 ND1 HIS A 17 49.902 24.749 -5.886 1.00 0.00 N ATOM 256 CD2 HIS A 17 48.595 26.501 -5.627 1.00 0.00 C ATOM 257 CE1 HIS A 17 50.015 25.552 -6.960 1.00 0.00 C ATOM 258 NE2 HIS A 17 49.238 26.634 -6.854 1.00 0.00 N ATOM 0 H HIS A 17 48.899 22.163 -1.924 1.00 0.00 H new ATOM 0 HA HIS A 17 48.436 22.796 -4.667 1.00 0.00 H new ATOM 0 HB2 HIS A 17 47.571 24.907 -3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 17 49.204 25.159 -2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 17 47.888 27.206 -5.216 1.00 0.00 H new ATOM 0 HE1 HIS A 17 50.656 25.347 -7.805 1.00 0.00 H new ATOM 0 HE2 HIS A 17 49.138 27.394 -7.527 1.00 0.00 H new ATOM 266 N GLY A 18 50.731 21.658 -3.559 1.00 0.00 N ATOM 267 CA GLY A 18 52.126 21.233 -3.515 1.00 0.00 C ATOM 268 C GLY A 18 52.449 20.701 -2.137 1.00 0.00 C ATOM 269 O GLY A 18 53.125 19.685 -1.986 1.00 0.00 O ATOM 0 H GLY A 18 50.062 20.901 -3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.306 20.463 -4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 18 52.780 22.071 -3.755 1.00 0.00 H new ATOM 273 N MET A 19 51.897 21.403 -1.150 1.00 0.00 N ATOM 274 CA MET A 19 52.015 21.076 0.275 1.00 0.00 C ATOM 275 C MET A 19 52.080 22.357 1.088 1.00 0.00 C ATOM 276 O MET A 19 53.146 22.926 1.317 1.00 0.00 O ATOM 277 CB MET A 19 53.168 20.089 0.595 1.00 0.00 C ATOM 278 CG MET A 19 53.451 20.059 2.102 1.00 0.00 C ATOM 279 SD MET A 19 54.531 18.655 2.481 1.00 0.00 S ATOM 280 CE MET A 19 53.944 18.352 4.167 1.00 0.00 C ATOM 0 H MET A 19 51.339 22.239 -1.321 1.00 0.00 H new ATOM 0 HA MET A 19 51.118 20.529 0.567 1.00 0.00 H new ATOM 0 HB2 MET A 19 52.905 19.089 0.249 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.068 20.386 0.056 1.00 0.00 H new ATOM 0 HG2 MET A 19 53.924 20.991 2.413 1.00 0.00 H new ATOM 0 HG3 MET A 19 52.517 19.974 2.657 1.00 0.00 H new ATOM 0 HE1 MET A 19 54.488 17.511 4.596 1.00 0.00 H new ATOM 0 HE2 MET A 19 54.111 19.241 4.776 1.00 0.00 H new ATOM 0 HE3 MET A 19 52.879 18.122 4.146 1.00 0.00 H new ATOM 290 N ILE A 20 50.888 22.844 1.464 1.00 0.00 N ATOM 291 CA ILE A 20 50.783 24.105 2.178 1.00 0.00 C ATOM 292 C ILE A 20 51.362 25.147 1.241 1.00 0.00 C ATOM 293 O ILE A 20 51.854 26.195 1.649 1.00 0.00 O ATOM 294 CB ILE A 20 51.565 24.089 3.518 1.00 0.00 C ATOM 295 CG1 ILE A 20 51.310 22.755 4.239 1.00 0.00 C ATOM 296 CG2 ILE A 20 51.093 25.249 4.414 1.00 0.00 C ATOM 297 CD1 ILE A 20 51.972 22.768 5.622 1.00 0.00 C ATOM 0 H ILE A 20 49.997 22.382 1.283 1.00 0.00 H new ATOM 0 HA ILE A 20 49.746 24.312 2.444 1.00 0.00 H new ATOM 0 HB ILE A 20 52.630 24.202 3.314 1.00 0.00 H new ATOM 0 HG12 ILE A 20 50.238 22.588 4.342 1.00 0.00 H new ATOM 0 HG13 ILE A 20 51.706 21.931 3.646 1.00 0.00 H new ATOM 0 HG21 ILE A 20 51.646 25.232 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 20 51.270 26.197 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 20 50.028 25.141 4.618 1.00 0.00 H new ATOM 0 HD11 ILE A 20 51.785 21.819 6.124 1.00 0.00 H new ATOM 0 HD12 ILE A 20 53.046 22.914 5.510 1.00 0.00 H new ATOM 0 HD13 ILE A 20 51.556 23.581 6.217 1.00 0.00 H new ATOM 309 N GLN A 21 51.350 24.760 -0.038 1.00 0.00 N ATOM 310 CA GLN A 21 51.925 25.558 -1.118 1.00 0.00 C ATOM 311 C GLN A 21 53.377 25.145 -1.198 1.00 0.00 C ATOM 312 O GLN A 21 54.269 25.938 -1.501 1.00 0.00 O ATOM 313 CB GLN A 21 51.797 27.075 -0.854 1.00 0.00 C ATOM 314 CG GLN A 21 51.893 27.848 -2.176 1.00 0.00 C ATOM 315 CD GLN A 21 50.618 27.633 -2.993 1.00 0.00 C ATOM 316 OE1 GLN A 21 50.673 27.192 -4.123 1.00 0.00 O ATOM 317 NE2 GLN A 21 49.461 27.930 -2.464 1.00 0.00 N ATOM 0 H GLN A 21 50.939 23.881 -0.352 1.00 0.00 H new ATOM 0 HA GLN A 21 51.396 25.381 -2.055 1.00 0.00 H new ATOM 0 HB2 GLN A 21 50.846 27.289 -0.367 1.00 0.00 H new ATOM 0 HB3 GLN A 21 52.584 27.402 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 21 52.034 28.910 -1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 21 52.761 27.511 -2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 21 49.414 28.300 -1.515 1.00 0.00 H new ATOM 0 HE22 GLN A 21 48.604 27.791 -3.000 1.00 0.00 H new ATOM 326 N ASN A 22 53.586 23.874 -0.860 1.00 0.00 N ATOM 327 CA ASN A 22 54.907 23.283 -0.815 1.00 0.00 C ATOM 328 C ASN A 22 55.857 24.213 -0.096 1.00 0.00 C ATOM 329 O ASN A 22 56.848 24.694 -0.649 1.00 0.00 O ATOM 330 CB ASN A 22 55.368 22.911 -2.218 1.00 0.00 C ATOM 331 CG ASN A 22 56.848 22.514 -2.204 1.00 0.00 C ATOM 332 OD1 ASN A 22 57.734 23.329 -2.708 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 57.199 21.453 -1.729 1.00 0.00 N flip ATOM 0 H ASN A 22 52.836 23.229 -0.610 1.00 0.00 H new ATOM 0 HA ASN A 22 54.884 22.353 -0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.767 22.085 -2.599 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.217 23.753 -2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 22 56.506 20.816 -1.335 1.00 0.00 H new ATOM 0 HD22 ASN A 22 58.187 21.198 -1.724 1.00 0.00 H new ATOM 340 N HIS A 23 55.512 24.452 1.164 1.00 0.00 N ATOM 341 CA HIS A 23 56.307 25.330 2.017 1.00 0.00 C ATOM 342 C HIS A 23 57.755 24.849 2.082 1.00 0.00 C ATOM 343 O HIS A 23 58.057 23.712 1.723 1.00 0.00 O ATOM 344 CB HIS A 23 55.706 25.381 3.427 1.00 0.00 C ATOM 345 CG HIS A 23 55.864 24.045 4.105 1.00 0.00 C ATOM 346 ND1 HIS A 23 55.417 22.866 3.531 1.00 0.00 N ATOM 347 CD2 HIS A 23 56.420 23.690 5.309 1.00 0.00 C ATOM 348 CE1 HIS A 23 55.709 21.865 4.383 1.00 0.00 C ATOM 349 NE2 HIS A 23 56.320 22.314 5.483 1.00 0.00 N ATOM 0 H HIS A 23 54.690 24.052 1.617 1.00 0.00 H new ATOM 0 HA HIS A 23 56.294 26.332 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 23 56.200 26.156 4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 23 54.650 25.647 3.372 1.00 0.00 H new ATOM 0 HD2 HIS A 23 56.867 24.375 6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 23 55.478 20.826 4.200 1.00 0.00 H new ATOM 0 HE2 HIS A 23 56.644 21.765 6.280 1.00 0.00 H new ATOM 357 N HIS A 24 58.644 25.724 2.541 1.00 0.00 N ATOM 358 CA HIS A 24 60.057 25.377 2.647 1.00 0.00 C ATOM 359 C HIS A 24 60.241 24.152 3.537 1.00 0.00 C ATOM 360 O HIS A 24 60.440 23.041 3.046 1.00 0.00 O ATOM 361 CB HIS A 24 60.844 26.554 3.227 1.00 0.00 C ATOM 362 CG HIS A 24 62.316 26.254 3.165 1.00 0.00 C ATOM 363 ND1 HIS A 24 62.880 25.179 3.834 1.00 0.00 N ATOM 364 CD2 HIS A 24 63.353 26.878 2.516 1.00 0.00 C ATOM 365 CE1 HIS A 24 64.200 25.187 3.577 1.00 0.00 C ATOM 366 NE2 HIS A 24 64.542 26.203 2.778 1.00 0.00 N ATOM 0 H HIS A 24 58.414 26.671 2.843 1.00 0.00 H new ATOM 0 HA HIS A 24 60.431 25.148 1.649 1.00 0.00 H new ATOM 0 HB2 HIS A 24 60.624 27.463 2.668 1.00 0.00 H new ATOM 0 HB3 HIS A 24 60.542 26.734 4.259 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.260 27.758 1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 24 64.898 24.462 3.968 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.474 26.434 2.434 1.00 0.00 H new TER 374 HIS A 24