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 7 LYS NZ :NH3+ 163:sc= -0.0642 (180deg=-0.5) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.73! C(o=-1.8!,f=-4.3!) USER MOD Single : A 1 PHE N :NH3+ 179:sc= -0.129 (180deg=-0.133) USER MOD Single : A 17 HIS : no HD1:sc= -3.68! C(o=-3.7!,f=-4.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= -0.0041 (180deg=-0.0041) USER MOD Single : A 21 GLN : amide:sc= -0.171 K(o=-0.17,f=-1.1) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.641 F(o=-2.8!,f=-0.64) USER MOD Single : A 23 HIS : no HD1:sc= -3.01! C(o=-3!,f=-7.4!) USER MOD Single : A 24 HIS : no HD1:sc= -0.249 K(o=-0.25,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 57.280 12.715 4.954 1.00 0.00 N ATOM 2 CA PHE A 1 57.220 13.257 3.601 1.00 0.00 C ATOM 3 C PHE A 1 56.702 12.205 2.626 1.00 0.00 C ATOM 4 O PHE A 1 56.629 12.444 1.421 1.00 0.00 O ATOM 5 CB PHE A 1 58.610 13.724 3.162 1.00 0.00 C ATOM 6 CG PHE A 1 58.501 14.483 1.859 1.00 0.00 C ATOM 7 CD1 PHE A 1 58.076 15.829 1.862 1.00 0.00 C ATOM 8 CD2 PHE A 1 58.824 13.849 0.638 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.973 16.541 0.649 1.00 0.00 C ATOM 10 CE2 PHE A 1 58.721 14.562 -0.577 1.00 0.00 C ATOM 11 CZ PHE A 1 58.295 15.908 -0.572 1.00 0.00 C ATOM 0 H1 PHE A 1 57.651 13.439 5.602 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.326 12.434 5.258 1.00 0.00 H new ATOM 0 H3 PHE A 1 57.906 11.885 4.968 1.00 0.00 H new ATOM 0 HA PHE A 1 56.536 14.106 3.599 1.00 0.00 H new ATOM 0 HB2 PHE A 1 59.050 14.360 3.930 1.00 0.00 H new ATOM 0 HB3 PHE A 1 59.272 12.866 3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 1 57.829 16.314 2.795 1.00 0.00 H new ATOM 0 HD2 PHE A 1 59.150 12.819 0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.648 17.571 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 1 58.968 14.077 -1.510 1.00 0.00 H new ATOM 0 HZ PHE A 1 58.215 16.453 -1.501 1.00 0.00 H new ATOM 23 N LEU A 2 56.343 11.039 3.156 1.00 0.00 N ATOM 24 CA LEU A 2 55.832 9.955 2.323 1.00 0.00 C ATOM 25 C LEU A 2 55.153 8.888 3.181 1.00 0.00 C ATOM 26 O LEU A 2 54.965 9.071 4.384 1.00 0.00 O ATOM 27 CB LEU A 2 56.976 9.337 1.498 1.00 0.00 C ATOM 28 CG LEU A 2 57.886 8.456 2.373 1.00 0.00 C ATOM 29 CD1 LEU A 2 59.123 8.056 1.562 1.00 0.00 C ATOM 30 CD2 LEU A 2 58.326 9.225 3.627 1.00 0.00 C ATOM 0 H LEU A 2 56.396 10.821 4.151 1.00 0.00 H new ATOM 0 HA LEU A 2 55.088 10.364 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 2 56.560 8.740 0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.566 10.131 1.040 1.00 0.00 H new ATOM 0 HG LEU A 2 57.336 7.567 2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.773 7.432 2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 2 58.814 7.499 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 2 59.663 8.952 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 2 58.969 8.590 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 2 58.874 10.119 3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 2 57.447 9.512 4.205 1.00 0.00 H new ATOM 42 N GLY A 3 54.792 7.775 2.552 1.00 0.00 N ATOM 43 CA GLY A 3 54.140 6.691 3.262 1.00 0.00 C ATOM 44 C GLY A 3 53.995 5.455 2.394 1.00 0.00 C ATOM 45 O GLY A 3 54.517 4.390 2.722 1.00 0.00 O ATOM 0 H GLY A 3 54.940 7.604 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.715 6.443 4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.156 7.017 3.598 1.00 0.00 H new ATOM 49 N ALA A 4 53.281 5.602 1.282 1.00 0.00 N ATOM 50 CA ALA A 4 53.069 4.486 0.365 1.00 0.00 C ATOM 51 C ALA A 4 54.320 4.235 -0.471 1.00 0.00 C ATOM 52 O ALA A 4 54.800 3.105 -0.561 1.00 0.00 O ATOM 53 CB ALA A 4 51.891 4.788 -0.548 1.00 0.00 C ATOM 0 H ALA A 4 52.842 6.477 0.995 1.00 0.00 H new ATOM 0 HA ALA A 4 52.855 3.591 0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.736 3.953 -1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 4 50.994 4.937 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 4 52.097 5.692 -1.121 1.00 0.00 H new ATOM 59 N LEU A 5 54.843 5.295 -1.080 1.00 0.00 N ATOM 60 CA LEU A 5 56.040 5.178 -1.908 1.00 0.00 C ATOM 61 C LEU A 5 56.648 6.562 -2.153 1.00 0.00 C ATOM 62 O LEU A 5 57.722 6.878 -1.642 1.00 0.00 O ATOM 63 CB LEU A 5 55.676 4.502 -3.247 1.00 0.00 C ATOM 64 CG LEU A 5 56.889 3.763 -3.834 1.00 0.00 C ATOM 65 CD1 LEU A 5 56.507 3.168 -5.193 1.00 0.00 C ATOM 66 CD2 LEU A 5 58.061 4.739 -4.012 1.00 0.00 C ATOM 0 H LEU A 5 54.461 6.238 -1.017 1.00 0.00 H new ATOM 0 HA LEU A 5 56.779 4.565 -1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.856 3.800 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.325 5.253 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 5 57.190 2.966 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 5 57.364 2.642 -5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 5 55.680 2.469 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 5 56.204 3.968 -5.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 58.917 4.208 -4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 5 57.767 5.541 -4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 5 58.332 5.162 -3.045 1.00 0.00 H new ATOM 78 N ILE A 6 55.950 7.382 -2.933 1.00 0.00 N ATOM 79 CA ILE A 6 56.426 8.728 -3.234 1.00 0.00 C ATOM 80 C ILE A 6 55.332 9.540 -3.887 1.00 0.00 C ATOM 81 O ILE A 6 54.177 9.438 -3.474 1.00 0.00 O ATOM 82 CB ILE A 6 57.723 8.688 -4.103 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.539 10.004 -3.918 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.380 8.455 -5.604 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.498 9.875 -2.725 1.00 0.00 C ATOM 0 H ILE A 6 55.059 7.140 -3.366 1.00 0.00 H new ATOM 0 HA ILE A 6 56.689 9.220 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 6 58.336 7.852 -3.767 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.104 10.220 -4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.860 10.841 -3.758 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.300 8.431 -6.188 1.00 0.00 H new ATOM 0 HG22 ILE A 6 56.856 7.506 -5.714 1.00 0.00 H new ATOM 0 HG23 ILE A 6 56.744 9.265 -5.962 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.061 10.801 -2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 6 58.926 9.681 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.189 9.051 -2.901 1.00 0.00 H new ATOM 97 N LYS A 7 55.694 10.481 -4.774 1.00 0.00 N ATOM 98 CA LYS A 7 54.686 11.424 -5.261 1.00 0.00 C ATOM 99 C LYS A 7 54.141 12.011 -3.967 1.00 0.00 C ATOM 100 O LYS A 7 52.980 12.390 -3.805 1.00 0.00 O ATOM 101 CB LYS A 7 53.591 10.727 -6.079 1.00 0.00 C ATOM 102 CG LYS A 7 52.743 11.775 -6.806 1.00 0.00 C ATOM 103 CD LYS A 7 51.793 11.078 -7.781 1.00 0.00 C ATOM 104 CE LYS A 7 50.869 12.114 -8.423 1.00 0.00 C ATOM 105 NZ LYS A 7 51.687 13.127 -9.147 1.00 0.00 N ATOM 0 H LYS A 7 56.633 10.604 -5.152 1.00 0.00 H new ATOM 0 HA LYS A 7 55.088 12.173 -5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.041 10.045 -6.801 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.961 10.126 -5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.174 12.362 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.388 12.470 -7.344 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.363 10.557 -8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 7 51.204 10.326 -7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 7 50.181 11.626 -9.113 1.00 0.00 H new ATOM 0 HE3 LYS A 7 50.262 12.600 -7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.082 13.652 -9.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.106 13.788 -8.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.445 12.649 -9.675 1.00 0.00 H new ATOM 119 N GLY A 8 55.083 11.912 -3.036 1.00 0.00 N ATOM 120 CA GLY A 8 54.956 12.231 -1.654 1.00 0.00 C ATOM 121 C GLY A 8 53.572 11.937 -1.117 1.00 0.00 C ATOM 122 O GLY A 8 52.753 12.837 -0.934 1.00 0.00 O ATOM 0 H GLY A 8 56.020 11.579 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.692 11.663 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.183 13.287 -1.506 1.00 0.00 H new ATOM 126 N ALA A 9 53.325 10.655 -0.866 1.00 0.00 N ATOM 127 CA ALA A 9 52.043 10.207 -0.344 1.00 0.00 C ATOM 128 C ALA A 9 50.893 10.819 -1.136 1.00 0.00 C ATOM 129 O ALA A 9 49.938 11.326 -0.554 1.00 0.00 O ATOM 130 CB ALA A 9 51.921 10.584 1.124 1.00 0.00 C ATOM 0 H ALA A 9 54.001 9.906 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 9 51.990 9.123 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.959 10.245 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.724 10.111 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.993 11.667 1.229 1.00 0.00 H new ATOM 136 N ILE A 10 51.001 10.764 -2.464 1.00 0.00 N ATOM 137 CA ILE A 10 49.975 11.313 -3.362 1.00 0.00 C ATOM 138 C ILE A 10 49.367 12.605 -2.801 1.00 0.00 C ATOM 139 O ILE A 10 48.190 12.652 -2.445 1.00 0.00 O ATOM 140 CB ILE A 10 48.844 10.286 -3.643 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.336 9.670 -2.324 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.373 9.167 -4.549 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.106 8.786 -2.582 1.00 0.00 C ATOM 0 H ILE A 10 51.794 10.342 -2.948 1.00 0.00 H new ATOM 0 HA ILE A 10 50.479 11.540 -4.302 1.00 0.00 H new ATOM 0 HB ILE A 10 48.021 10.804 -4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.127 9.078 -1.864 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.081 10.462 -1.620 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.576 8.449 -4.743 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.715 9.593 -5.492 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.204 8.662 -4.056 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.761 8.359 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.311 9.388 -3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.373 7.982 -3.268 1.00 0.00 H new ATOM 155 N HIS A 11 50.183 13.652 -2.739 1.00 0.00 N ATOM 156 CA HIS A 11 49.724 14.940 -2.231 1.00 0.00 C ATOM 157 C HIS A 11 49.093 14.773 -0.854 1.00 0.00 C ATOM 158 O HIS A 11 48.282 15.593 -0.425 1.00 0.00 O ATOM 159 CB HIS A 11 48.706 15.551 -3.194 1.00 0.00 C ATOM 160 CG HIS A 11 49.345 15.741 -4.543 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.294 14.861 -5.039 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.184 16.703 -5.508 1.00 0.00 C ATOM 163 CE1 HIS A 11 50.666 15.308 -6.252 1.00 0.00 C ATOM 164 NE2 HIS A 11 50.019 16.427 -6.587 1.00 0.00 N ATOM 0 H HIS A 11 51.160 13.635 -3.032 1.00 0.00 H new ATOM 0 HA HIS A 11 50.583 15.606 -2.147 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.835 14.901 -3.280 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.353 16.508 -2.809 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.512 17.546 -5.441 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.399 14.821 -6.879 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.116 16.964 -7.449 1.00 0.00 H new ATOM 172 N GLY A 12 49.475 13.702 -0.168 1.00 0.00 N ATOM 173 CA GLY A 12 48.947 13.430 1.155 1.00 0.00 C ATOM 174 C GLY A 12 47.431 13.400 1.167 1.00 0.00 C ATOM 175 O GLY A 12 46.791 14.210 1.837 1.00 0.00 O ATOM 0 H GLY A 12 50.146 13.013 -0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.331 12.473 1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.300 14.192 1.850 1.00 0.00 H new ATOM 179 N GLY A 13 46.856 12.461 0.423 1.00 0.00 N ATOM 180 CA GLY A 13 45.412 12.338 0.357 1.00 0.00 C ATOM 181 C GLY A 13 44.759 13.592 -0.181 1.00 0.00 C ATOM 182 O GLY A 13 44.106 14.332 0.557 1.00 0.00 O ATOM 0 H GLY A 13 47.368 11.780 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.149 11.492 -0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.021 12.124 1.352 1.00 0.00 H new ATOM 186 N ARG A 14 44.932 13.831 -1.474 1.00 0.00 N ATOM 187 CA ARG A 14 44.347 15.002 -2.110 1.00 0.00 C ATOM 188 C ARG A 14 44.494 14.901 -3.623 1.00 0.00 C ATOM 189 O ARG A 14 43.689 15.451 -4.374 1.00 0.00 O ATOM 190 CB ARG A 14 45.030 16.276 -1.594 1.00 0.00 C ATOM 191 CG ARG A 14 44.486 17.522 -2.318 1.00 0.00 C ATOM 192 CD ARG A 14 42.953 17.592 -2.204 1.00 0.00 C ATOM 193 NE ARG A 14 42.509 19.002 -2.389 1.00 0.00 N ATOM 194 CZ ARG A 14 42.584 19.561 -3.566 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.499 19.984 -4.157 1.00 0.00 N ATOM 196 NH2 ARG A 14 43.743 19.698 -4.151 1.00 0.00 N ATOM 0 H ARG A 14 45.470 13.232 -2.100 1.00 0.00 H new ATOM 0 HA ARG A 14 43.286 15.048 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.865 16.373 -0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.107 16.203 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.929 18.421 -1.888 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.777 17.494 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.491 16.952 -2.956 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.632 17.222 -1.230 1.00 0.00 H new ATOM 0 HE ARG A 14 42.146 19.531 -1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.594 19.877 -3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.557 20.421 -5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.590 19.368 -3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.802 20.135 -5.071 1.00 0.00 H new ATOM 210 N PHE A 15 45.526 14.187 -4.068 1.00 0.00 N ATOM 211 CA PHE A 15 45.763 14.016 -5.497 1.00 0.00 C ATOM 212 C PHE A 15 44.477 13.604 -6.204 1.00 0.00 C ATOM 213 O PHE A 15 44.125 14.159 -7.245 1.00 0.00 O ATOM 214 CB PHE A 15 46.832 12.947 -5.727 1.00 0.00 C ATOM 215 CG PHE A 15 47.218 12.925 -7.191 1.00 0.00 C ATOM 216 CD1 PHE A 15 46.862 11.826 -8.009 1.00 0.00 C ATOM 217 CD2 PHE A 15 47.938 14.007 -7.744 1.00 0.00 C ATOM 218 CE1 PHE A 15 47.226 11.812 -9.373 1.00 0.00 C ATOM 219 CE2 PHE A 15 48.302 13.993 -9.108 1.00 0.00 C ATOM 220 CZ PHE A 15 47.946 12.896 -9.922 1.00 0.00 C ATOM 0 H PHE A 15 46.205 13.722 -3.465 1.00 0.00 H new ATOM 0 HA PHE A 15 46.106 14.967 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.708 13.155 -5.112 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.455 11.970 -5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 15 46.311 10.997 -7.589 1.00 0.00 H new ATOM 0 HD2 PHE A 15 48.211 14.847 -7.122 1.00 0.00 H new ATOM 0 HE1 PHE A 15 46.954 10.973 -9.996 1.00 0.00 H new ATOM 0 HE2 PHE A 15 48.853 14.821 -9.529 1.00 0.00 H new ATOM 0 HZ PHE A 15 48.224 12.886 -10.965 1.00 0.00 H new ATOM 230 N ILE A 16 43.777 12.625 -5.629 1.00 0.00 N ATOM 231 CA ILE A 16 42.523 12.141 -6.210 1.00 0.00 C ATOM 232 C ILE A 16 41.339 12.930 -5.649 1.00 0.00 C ATOM 233 O ILE A 16 40.820 13.820 -6.319 1.00 0.00 O ATOM 234 CB ILE A 16 42.299 10.634 -5.922 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.572 9.815 -6.254 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.106 10.122 -6.744 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.722 9.580 -7.768 1.00 0.00 C ATOM 0 H ILE A 16 44.054 12.154 -4.768 1.00 0.00 H new ATOM 0 HA ILE A 16 42.594 12.284 -7.288 1.00 0.00 H new ATOM 0 HB ILE A 16 42.084 10.509 -4.861 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.450 10.340 -5.879 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.531 8.855 -5.739 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.951 9.063 -6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.210 10.679 -6.471 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.310 10.261 -7.806 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.626 9.002 -7.959 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.856 9.031 -8.139 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.790 10.540 -8.280 1.00 0.00 H new ATOM 249 N HIS A 17 40.917 12.610 -4.419 1.00 0.00 N ATOM 250 CA HIS A 17 39.790 13.312 -3.805 1.00 0.00 C ATOM 251 C HIS A 17 39.780 13.088 -2.296 1.00 0.00 C ATOM 252 O HIS A 17 38.724 12.868 -1.706 1.00 0.00 O ATOM 253 CB HIS A 17 38.464 12.808 -4.398 1.00 0.00 C ATOM 254 CG HIS A 17 38.307 13.302 -5.811 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.408 14.645 -6.139 1.00 0.00 N ATOM 256 CD2 HIS A 17 38.056 12.645 -6.990 1.00 0.00 C ATOM 257 CE1 HIS A 17 38.221 14.753 -7.467 1.00 0.00 C ATOM 258 NE2 HIS A 17 38.003 13.565 -8.035 1.00 0.00 N ATOM 0 H HIS A 17 41.333 11.881 -3.840 1.00 0.00 H new ATOM 0 HA HIS A 17 39.900 14.377 -4.010 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.440 11.718 -4.381 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.629 13.155 -3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.920 11.578 -7.092 1.00 0.00 H new ATOM 0 HE1 HIS A 17 38.244 15.688 -8.008 1.00 0.00 H new ATOM 0 HE2 HIS A 17 37.834 13.372 -9.022 1.00 0.00 H new ATOM 266 N GLY A 18 40.957 13.135 -1.675 1.00 0.00 N ATOM 267 CA GLY A 18 41.056 12.925 -0.241 1.00 0.00 C ATOM 268 C GLY A 18 41.165 11.478 0.097 1.00 0.00 C ATOM 269 O GLY A 18 40.235 10.865 0.606 1.00 0.00 O ATOM 0 H GLY A 18 41.846 13.315 -2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.926 13.456 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.180 13.349 0.250 1.00 0.00 H new ATOM 273 N MET A 19 42.321 10.938 -0.186 1.00 0.00 N ATOM 274 CA MET A 19 42.609 9.546 0.094 1.00 0.00 C ATOM 275 C MET A 19 41.458 8.631 -0.174 1.00 0.00 C ATOM 276 O MET A 19 41.428 7.520 0.358 1.00 0.00 O ATOM 277 CB MET A 19 43.090 9.400 1.556 1.00 0.00 C ATOM 278 CG MET A 19 44.037 8.198 1.705 1.00 0.00 C ATOM 279 SD MET A 19 45.618 8.573 0.908 1.00 0.00 S ATOM 280 CE MET A 19 46.182 6.863 0.714 1.00 0.00 C ATOM 0 H MET A 19 43.093 11.446 -0.617 1.00 0.00 H new ATOM 0 HA MET A 19 43.398 9.241 -0.593 1.00 0.00 H new ATOM 0 HB2 MET A 19 43.601 10.311 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 19 42.231 9.275 2.215 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.194 7.973 2.760 1.00 0.00 H new ATOM 0 HG3 MET A 19 43.591 7.312 1.253 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.160 6.855 0.233 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.256 6.391 1.694 1.00 0.00 H new ATOM 0 HE3 MET A 19 45.470 6.313 0.099 1.00 0.00 H new ATOM 290 N ILE A 20 40.458 9.111 -0.907 1.00 0.00 N ATOM 291 CA ILE A 20 39.260 8.321 -1.095 1.00 0.00 C ATOM 292 C ILE A 20 38.729 8.031 0.317 1.00 0.00 C ATOM 293 O ILE A 20 37.660 7.448 0.501 1.00 0.00 O ATOM 294 CB ILE A 20 39.534 6.999 -1.863 1.00 0.00 C ATOM 295 CG1 ILE A 20 39.793 7.321 -3.342 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.324 6.057 -1.752 1.00 0.00 C ATOM 297 CD1 ILE A 20 40.934 8.341 -3.475 1.00 0.00 C ATOM 0 H ILE A 20 40.457 10.021 -1.368 1.00 0.00 H new ATOM 0 HA ILE A 20 38.537 8.864 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 20 40.405 6.508 -1.429 1.00 0.00 H new ATOM 0 HG12 ILE A 20 40.048 6.408 -3.880 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.886 7.718 -3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.530 5.135 -2.295 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.137 5.827 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.446 6.541 -2.179 1.00 0.00 H new ATOM 0 HD11 ILE A 20 41.106 8.559 -4.529 1.00 0.00 H new ATOM 0 HD12 ILE A 20 40.664 9.259 -2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 20 41.843 7.929 -3.037 1.00 0.00 H new ATOM 309 N GLN A 21 39.540 8.453 1.321 1.00 0.00 N ATOM 310 CA GLN A 21 39.219 8.250 2.732 1.00 0.00 C ATOM 311 C GLN A 21 39.442 9.525 3.550 1.00 0.00 C ATOM 312 O GLN A 21 38.835 9.683 4.609 1.00 0.00 O ATOM 313 CB GLN A 21 40.089 7.128 3.308 1.00 0.00 C ATOM 314 CG GLN A 21 39.821 5.821 2.557 1.00 0.00 C ATOM 315 CD GLN A 21 38.404 5.333 2.868 1.00 0.00 C ATOM 316 OE1 GLN A 21 37.930 5.477 3.977 1.00 0.00 O ATOM 317 NE2 GLN A 21 37.703 4.757 1.929 1.00 0.00 N ATOM 0 H GLN A 21 40.424 8.938 1.163 1.00 0.00 H new ATOM 0 HA GLN A 21 38.165 7.980 2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 21 41.143 7.395 3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.875 6.998 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.936 5.976 1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 21 40.550 5.065 2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 21 38.100 4.636 0.997 1.00 0.00 H new ATOM 0 HE22 GLN A 21 36.758 4.428 2.127 1.00 0.00 H new ATOM 326 N ASN A 22 40.280 10.463 3.067 1.00 0.00 N ATOM 327 CA ASN A 22 40.481 11.702 3.805 1.00 0.00 C ATOM 328 C ASN A 22 39.377 12.631 3.380 1.00 0.00 C ATOM 329 O ASN A 22 38.839 13.404 4.173 1.00 0.00 O ATOM 330 CB ASN A 22 41.848 12.318 3.490 1.00 0.00 C ATOM 331 CG ASN A 22 42.949 11.474 4.135 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.658 10.294 4.608 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 44.087 11.895 4.212 1.00 0.00 N flip ATOM 0 H ASN A 22 40.808 10.383 2.198 1.00 0.00 H new ATOM 0 HA ASN A 22 40.459 11.520 4.879 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.997 12.366 2.411 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.893 13.341 3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.316 12.818 3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.813 11.325 4.646 1.00 0.00 H new ATOM 340 N HIS A 23 39.034 12.516 2.106 1.00 0.00 N ATOM 341 CA HIS A 23 37.957 13.329 1.539 1.00 0.00 C ATOM 342 C HIS A 23 38.277 14.815 1.675 1.00 0.00 C ATOM 343 O HIS A 23 38.945 15.232 2.623 1.00 0.00 O ATOM 344 CB HIS A 23 36.636 13.016 2.255 1.00 0.00 C ATOM 345 CG HIS A 23 35.481 13.569 1.462 1.00 0.00 C ATOM 346 ND1 HIS A 23 35.370 14.917 1.159 1.00 0.00 N ATOM 347 CD2 HIS A 23 34.381 12.966 0.901 1.00 0.00 C ATOM 348 CE1 HIS A 23 34.240 15.080 0.447 1.00 0.00 C ATOM 349 NE2 HIS A 23 33.600 13.923 0.260 1.00 0.00 N ATOM 0 H HIS A 23 39.477 11.876 1.447 1.00 0.00 H new ATOM 0 HA HIS A 23 37.862 13.088 0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 23 36.524 11.938 2.375 1.00 0.00 H new ATOM 0 HB3 HIS A 23 36.643 13.449 3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 23 34.157 11.911 0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 23 33.893 16.031 0.072 1.00 0.00 H new ATOM 0 HE2 HIS A 23 32.726 13.773 -0.244 1.00 0.00 H new ATOM 357 N HIS A 24 37.798 15.609 0.724 1.00 0.00 N ATOM 358 CA HIS A 24 38.039 17.047 0.748 1.00 0.00 C ATOM 359 C HIS A 24 37.353 17.685 1.953 1.00 0.00 C ATOM 360 O HIS A 24 36.330 18.354 1.814 1.00 0.00 O ATOM 361 CB HIS A 24 37.516 17.688 -0.538 1.00 0.00 C ATOM 362 CG HIS A 24 37.865 19.150 -0.548 1.00 0.00 C ATOM 363 ND1 HIS A 24 36.925 20.137 -0.294 1.00 0.00 N ATOM 364 CD2 HIS A 24 39.047 19.809 -0.778 1.00 0.00 C ATOM 365 CE1 HIS A 24 37.551 21.325 -0.377 1.00 0.00 C ATOM 366 NE2 HIS A 24 38.846 21.183 -0.670 1.00 0.00 N ATOM 0 H HIS A 24 37.244 15.284 -0.068 1.00 0.00 H new ATOM 0 HA HIS A 24 39.113 17.214 0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 24 37.951 17.193 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 24 36.436 17.561 -0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 24 39.989 19.334 -1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 24 37.065 22.278 -0.225 1.00 0.00 H new ATOM 0 HE2 HIS A 24 39.539 21.922 -0.789 1.00 0.00 H new TER 374 HIS A 24