USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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+ -163:sc= 0.633 (180deg=-0.0153) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc=-0.00824 (180deg=-0.347) USER MOD Single : A 11 HIS : no HE2:sc= -1.78! C(o=-1.8!,f=-4.3!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.0179 K(o=-0.018,f=-1.4!) USER MOD Single : A 23 HIS : no HE2:sc= -4.28! C(o=-4.3!,f=-5.3!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.246 F(o=-1,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.394 6.840 6.716 1.00 0.00 N ATOM 2 CA PHE A 1 60.977 5.459 6.501 1.00 0.00 C ATOM 3 C PHE A 1 60.512 5.258 5.062 1.00 0.00 C ATOM 4 O PHE A 1 60.324 4.128 4.613 1.00 0.00 O ATOM 5 CB PHE A 1 59.842 5.101 7.460 1.00 0.00 C ATOM 6 CG PHE A 1 58.660 6.006 7.204 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.684 5.640 6.252 1.00 0.00 C ATOM 8 CD2 PHE A 1 58.532 7.218 7.916 1.00 0.00 C ATOM 9 CE1 PHE A 1 56.579 6.486 6.012 1.00 0.00 C ATOM 10 CE2 PHE A 1 57.428 8.064 7.677 1.00 0.00 C ATOM 11 CZ PHE A 1 56.452 7.698 6.724 1.00 0.00 C ATOM 0 H1 PHE A 1 61.965 6.899 7.583 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.960 7.162 5.905 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.554 7.445 6.813 1.00 0.00 H new ATOM 0 HA PHE A 1 61.831 4.808 6.690 1.00 0.00 H new ATOM 0 HB2 PHE A 1 59.552 4.059 7.324 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.177 5.206 8.492 1.00 0.00 H new ATOM 0 HD1 PHE A 1 57.782 4.713 5.707 1.00 0.00 H new ATOM 0 HD2 PHE A 1 59.279 7.498 8.644 1.00 0.00 H new ATOM 0 HE1 PHE A 1 55.832 6.206 5.284 1.00 0.00 H new ATOM 0 HE2 PHE A 1 57.330 8.991 8.223 1.00 0.00 H new ATOM 0 HZ PHE A 1 55.608 8.346 6.540 1.00 0.00 H new ATOM 23 N LEU A 2 60.327 6.362 4.346 1.00 0.00 N ATOM 24 CA LEU A 2 59.879 6.299 2.958 1.00 0.00 C ATOM 25 C LEU A 2 60.698 5.281 2.162 1.00 0.00 C ATOM 26 O LEU A 2 61.638 4.680 2.683 1.00 0.00 O ATOM 27 CB LEU A 2 59.971 7.692 2.309 1.00 0.00 C ATOM 28 CG LEU A 2 61.428 8.064 1.980 1.00 0.00 C ATOM 29 CD1 LEU A 2 61.483 9.532 1.549 1.00 0.00 C ATOM 30 CD2 LEU A 2 62.320 7.863 3.213 1.00 0.00 C ATOM 0 H LEU A 2 60.479 7.306 4.700 1.00 0.00 H new ATOM 0 HA LEU A 2 58.839 5.973 2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 2 59.375 7.710 1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 2 59.547 8.437 2.982 1.00 0.00 H new ATOM 0 HG LEU A 2 61.788 7.423 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 2 62.512 9.804 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 2 60.859 9.676 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 2 61.117 10.163 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 2 63.348 8.130 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 2 61.966 8.497 4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 2 62.281 6.819 3.524 1.00 0.00 H new ATOM 42 N GLY A 3 60.330 5.095 0.898 1.00 0.00 N ATOM 43 CA GLY A 3 61.028 4.155 0.040 1.00 0.00 C ATOM 44 C GLY A 3 60.258 3.886 -1.239 1.00 0.00 C ATOM 45 O GLY A 3 60.784 3.290 -2.179 1.00 0.00 O ATOM 0 H GLY A 3 59.554 5.583 0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.014 4.549 -0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.183 3.218 0.576 1.00 0.00 H new ATOM 49 N ALA A 4 59.006 4.331 -1.268 1.00 0.00 N ATOM 50 CA ALA A 4 58.158 4.139 -2.439 1.00 0.00 C ATOM 51 C ALA A 4 56.959 5.081 -2.378 1.00 0.00 C ATOM 52 O ALA A 4 56.961 6.042 -1.612 1.00 0.00 O ATOM 53 CB ALA A 4 57.681 2.696 -2.503 1.00 0.00 C ATOM 0 H ALA A 4 58.557 4.825 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 4 58.737 4.362 -3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 4 57.048 2.561 -3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.542 2.031 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 4 57.111 2.461 -1.604 1.00 0.00 H new ATOM 59 N LEU A 5 55.940 4.796 -3.185 1.00 0.00 N ATOM 60 CA LEU A 5 54.738 5.627 -3.214 1.00 0.00 C ATOM 61 C LEU A 5 55.078 7.059 -3.628 1.00 0.00 C ATOM 62 O LEU A 5 54.803 7.468 -4.757 1.00 0.00 O ATOM 63 CB LEU A 5 54.061 5.628 -1.837 1.00 0.00 C ATOM 64 CG LEU A 5 53.997 4.201 -1.278 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.267 4.222 0.070 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.245 3.284 -2.256 1.00 0.00 C ATOM 0 H LEU A 5 55.921 4.001 -3.824 1.00 0.00 H new ATOM 0 HA LEU A 5 54.051 5.208 -3.949 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.614 6.270 -1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.055 6.040 -1.918 1.00 0.00 H new ATOM 0 HG LEU A 5 55.010 3.820 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 5 53.218 3.210 0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 5 53.807 4.864 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.257 4.606 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 5 53.205 2.273 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.231 3.658 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.765 3.270 -3.214 1.00 0.00 H new ATOM 78 N ILE A 6 55.669 7.821 -2.706 1.00 0.00 N ATOM 79 CA ILE A 6 56.035 9.211 -2.978 1.00 0.00 C ATOM 80 C ILE A 6 54.864 9.946 -3.580 1.00 0.00 C ATOM 81 O ILE A 6 53.730 9.743 -3.143 1.00 0.00 O ATOM 82 CB ILE A 6 57.304 9.339 -3.889 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.215 8.099 -3.738 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.115 10.596 -3.522 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.793 8.004 -2.315 1.00 0.00 C ATOM 0 H ILE A 6 55.904 7.500 -1.767 1.00 0.00 H new ATOM 0 HA ILE A 6 56.296 9.669 -2.024 1.00 0.00 H new ATOM 0 HB ILE A 6 56.960 9.415 -4.920 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.646 7.197 -3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 6 59.029 8.152 -4.461 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.991 10.665 -4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.494 11.482 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.434 10.532 -2.482 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.429 7.122 -2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.382 8.896 -2.101 1.00 0.00 H new ATOM 0 HD13 ILE A 6 57.978 7.926 -1.596 1.00 0.00 H new ATOM 97 N LYS A 7 55.136 10.930 -4.455 1.00 0.00 N ATOM 98 CA LYS A 7 54.050 11.808 -4.902 1.00 0.00 C ATOM 99 C LYS A 7 53.454 12.298 -3.591 1.00 0.00 C ATOM 100 O LYS A 7 52.276 12.597 -3.432 1.00 0.00 O ATOM 101 CB LYS A 7 53.014 11.058 -5.751 1.00 0.00 C ATOM 102 CG LYS A 7 53.498 10.969 -7.202 1.00 0.00 C ATOM 103 CD LYS A 7 54.870 10.289 -7.248 1.00 0.00 C ATOM 104 CE LYS A 7 55.219 9.935 -8.696 1.00 0.00 C ATOM 105 NZ LYS A 7 55.180 11.169 -9.532 1.00 0.00 N ATOM 0 H LYS A 7 56.055 11.130 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 7 54.394 12.615 -5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 7 52.856 10.057 -5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.054 11.573 -5.709 1.00 0.00 H new ATOM 0 HG2 LYS A 7 52.782 10.406 -7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.561 11.967 -7.636 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.629 10.951 -6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.861 9.388 -6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.210 9.482 -8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.514 9.199 -9.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.684 10.999 -10.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.191 11.420 -9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.638 11.950 -9.020 1.00 0.00 H new ATOM 119 N GLY A 8 54.387 12.224 -2.655 1.00 0.00 N ATOM 120 CA GLY A 8 54.236 12.477 -1.260 1.00 0.00 C ATOM 121 C GLY A 8 52.902 12.005 -0.706 1.00 0.00 C ATOM 122 O GLY A 8 51.959 12.782 -0.559 1.00 0.00 O ATOM 0 H GLY A 8 55.345 11.962 -2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.042 11.982 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.339 13.547 -1.078 1.00 0.00 H new ATOM 126 N ALA A 9 52.845 10.714 -0.390 1.00 0.00 N ATOM 127 CA ALA A 9 51.647 10.100 0.166 1.00 0.00 C ATOM 128 C ALA A 9 50.438 10.391 -0.705 1.00 0.00 C ATOM 129 O ALA A 9 49.469 10.989 -0.244 1.00 0.00 O ATOM 130 CB ALA A 9 51.406 10.623 1.573 1.00 0.00 C ATOM 0 H ALA A 9 53.625 10.068 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 9 51.796 9.021 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.509 10.161 1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.261 10.379 2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.275 11.705 1.542 1.00 0.00 H new ATOM 136 N ILE A 10 50.490 9.964 -1.967 1.00 0.00 N ATOM 137 CA ILE A 10 49.375 10.202 -2.882 1.00 0.00 C ATOM 138 C ILE A 10 49.176 11.723 -3.016 1.00 0.00 C ATOM 139 O ILE A 10 48.232 12.192 -3.645 1.00 0.00 O ATOM 140 CB ILE A 10 48.080 9.456 -2.359 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.990 8.061 -3.025 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.786 10.239 -2.646 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.028 7.133 -2.256 1.00 0.00 C ATOM 0 H ILE A 10 51.278 9.460 -2.373 1.00 0.00 H new ATOM 0 HA ILE A 10 49.585 9.799 -3.873 1.00 0.00 H new ATOM 0 HB ILE A 10 48.172 9.366 -1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.649 8.169 -4.055 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.981 7.609 -3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.931 9.680 -2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.832 11.211 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 10 46.678 10.381 -3.721 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.987 6.162 -2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.384 7.006 -1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.031 7.574 -2.241 1.00 0.00 H new ATOM 155 N HIS A 11 50.110 12.467 -2.422 1.00 0.00 N ATOM 156 CA HIS A 11 50.102 13.933 -2.443 1.00 0.00 C ATOM 157 C HIS A 11 49.151 14.456 -1.379 1.00 0.00 C ATOM 158 O HIS A 11 48.645 15.574 -1.467 1.00 0.00 O ATOM 159 CB HIS A 11 49.710 14.479 -3.828 1.00 0.00 C ATOM 160 CG HIS A 11 50.148 15.917 -3.954 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.401 16.712 -2.847 1.00 0.00 N ATOM 162 CD2 HIS A 11 50.384 16.711 -5.049 1.00 0.00 C ATOM 163 CE1 HIS A 11 50.770 17.925 -3.295 1.00 0.00 C ATOM 164 NE2 HIS A 11 50.776 17.979 -4.629 1.00 0.00 N ATOM 0 H HIS A 11 50.897 12.069 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 11 51.113 14.281 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.174 13.878 -4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.631 14.405 -3.966 1.00 0.00 H new ATOM 0 HD1 HIS A 11 50.322 16.429 -1.870 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.281 16.400 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.030 18.754 -2.654 1.00 0.00 H new ATOM 172 N GLY A 12 48.918 13.628 -0.370 1.00 0.00 N ATOM 173 CA GLY A 12 48.030 13.998 0.716 1.00 0.00 C ATOM 174 C GLY A 12 46.600 14.119 0.238 1.00 0.00 C ATOM 175 O GLY A 12 45.872 15.031 0.631 1.00 0.00 O ATOM 0 H GLY A 12 49.331 12.700 -0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.089 13.251 1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.353 14.946 1.147 1.00 0.00 H new ATOM 179 N GLY A 13 46.204 13.193 -0.626 1.00 0.00 N ATOM 180 CA GLY A 13 44.862 13.190 -1.174 1.00 0.00 C ATOM 181 C GLY A 13 44.690 14.257 -2.235 1.00 0.00 C ATOM 182 O GLY A 13 43.773 15.072 -2.161 1.00 0.00 O ATOM 0 H GLY A 13 46.798 12.434 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 13 44.646 12.212 -1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 13 44.141 13.353 -0.373 1.00 0.00 H new ATOM 186 N ARG A 14 45.584 14.253 -3.229 1.00 0.00 N ATOM 187 CA ARG A 14 45.533 15.237 -4.318 1.00 0.00 C ATOM 188 C ARG A 14 46.014 14.604 -5.631 1.00 0.00 C ATOM 189 O ARG A 14 45.815 15.170 -6.706 1.00 0.00 O ATOM 190 CB ARG A 14 46.412 16.464 -3.955 1.00 0.00 C ATOM 191 CG ARG A 14 45.568 17.580 -3.293 1.00 0.00 C ATOM 192 CD ARG A 14 44.894 18.443 -4.369 1.00 0.00 C ATOM 193 NE ARG A 14 43.818 19.264 -3.743 1.00 0.00 N ATOM 194 CZ ARG A 14 44.128 20.303 -3.016 1.00 0.00 C ATOM 195 NH1 ARG A 14 44.083 20.227 -1.715 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.484 21.420 -3.591 1.00 0.00 N ATOM 0 H ARG A 14 46.349 13.583 -3.303 1.00 0.00 H new ATOM 0 HA ARG A 14 44.503 15.566 -4.453 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.209 16.156 -3.278 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.890 16.851 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.812 17.138 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 14 46.204 18.202 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 14 45.630 19.091 -4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 14 44.475 17.809 -5.150 1.00 0.00 H new ATOM 0 HE ARG A 14 42.839 19.014 -3.883 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.805 19.355 -1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 14 44.325 21.039 -1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.520 21.481 -4.609 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.726 22.232 -3.023 1.00 0.00 H new ATOM 210 N PHE A 15 46.641 13.431 -5.542 1.00 0.00 N ATOM 211 CA PHE A 15 47.132 12.742 -6.742 1.00 0.00 C ATOM 212 C PHE A 15 45.983 12.005 -7.421 1.00 0.00 C ATOM 213 O PHE A 15 45.913 11.931 -8.648 1.00 0.00 O ATOM 214 CB PHE A 15 48.240 11.750 -6.369 1.00 0.00 C ATOM 215 CG PHE A 15 48.765 11.069 -7.620 1.00 0.00 C ATOM 216 CD1 PHE A 15 49.428 11.827 -8.612 1.00 0.00 C ATOM 217 CD2 PHE A 15 48.595 9.674 -7.798 1.00 0.00 C ATOM 218 CE1 PHE A 15 49.919 11.196 -9.775 1.00 0.00 C ATOM 219 CE2 PHE A 15 49.087 9.045 -8.963 1.00 0.00 C ATOM 220 CZ PHE A 15 49.748 9.806 -9.951 1.00 0.00 C ATOM 0 H PHE A 15 46.821 12.941 -4.666 1.00 0.00 H new ATOM 0 HA PHE A 15 47.541 13.482 -7.430 1.00 0.00 H new ATOM 0 HB2 PHE A 15 49.051 12.271 -5.860 1.00 0.00 H new ATOM 0 HB3 PHE A 15 47.854 11.005 -5.673 1.00 0.00 H new ATOM 0 HD1 PHE A 15 49.559 12.891 -8.480 1.00 0.00 H new ATOM 0 HD2 PHE A 15 48.089 9.091 -7.043 1.00 0.00 H new ATOM 0 HE1 PHE A 15 50.426 11.777 -10.531 1.00 0.00 H new ATOM 0 HE2 PHE A 15 48.957 7.981 -9.098 1.00 0.00 H new ATOM 0 HZ PHE A 15 50.123 9.325 -10.842 1.00 0.00 H new ATOM 230 N ILE A 16 45.073 11.482 -6.604 1.00 0.00 N ATOM 231 CA ILE A 16 43.897 10.764 -7.099 1.00 0.00 C ATOM 232 C ILE A 16 42.711 11.085 -6.198 1.00 0.00 C ATOM 233 O ILE A 16 42.061 10.193 -5.654 1.00 0.00 O ATOM 234 CB ILE A 16 44.128 9.234 -7.109 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.809 8.819 -5.798 1.00 0.00 C ATOM 236 CG2 ILE A 16 45.018 8.852 -8.299 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.973 7.290 -5.738 1.00 0.00 C ATOM 0 H ILE A 16 45.127 11.542 -5.587 1.00 0.00 H new ATOM 0 HA ILE A 16 43.704 11.083 -8.123 1.00 0.00 H new ATOM 0 HB ILE A 16 43.171 8.720 -7.202 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.785 9.299 -5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.217 9.161 -4.949 1.00 0.00 H new ATOM 0 HG21 ILE A 16 45.178 7.774 -8.302 1.00 0.00 H new ATOM 0 HG22 ILE A 16 44.531 9.149 -9.228 1.00 0.00 H new ATOM 0 HG23 ILE A 16 45.978 9.361 -8.214 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.458 7.013 -4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.993 6.816 -5.793 1.00 0.00 H new ATOM 0 HD13 ILE A 16 45.585 6.957 -6.576 1.00 0.00 H new ATOM 249 N HIS A 17 42.445 12.382 -6.051 1.00 0.00 N ATOM 250 CA HIS A 17 41.344 12.865 -5.221 1.00 0.00 C ATOM 251 C HIS A 17 40.700 14.063 -5.897 1.00 0.00 C ATOM 252 O HIS A 17 39.496 14.289 -5.775 1.00 0.00 O ATOM 253 CB HIS A 17 41.870 13.273 -3.844 1.00 0.00 C ATOM 254 CG HIS A 17 40.717 13.627 -2.947 1.00 0.00 C ATOM 255 ND1 HIS A 17 40.392 14.940 -2.644 1.00 0.00 N ATOM 256 CD2 HIS A 17 39.803 12.850 -2.278 1.00 0.00 C ATOM 257 CE1 HIS A 17 39.325 14.916 -1.827 1.00 0.00 C ATOM 258 NE2 HIS A 17 38.925 13.667 -1.571 1.00 0.00 N ATOM 0 H HIS A 17 42.983 13.123 -6.501 1.00 0.00 H new ATOM 0 HA HIS A 17 40.607 12.072 -5.097 1.00 0.00 H new ATOM 0 HB2 HIS A 17 42.446 12.457 -3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.544 14.124 -3.939 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.770 11.771 -2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 17 38.849 15.799 -1.426 1.00 0.00 H new ATOM 0 HE2 HIS A 17 38.144 13.375 -0.984 1.00 0.00 H new ATOM 266 N GLY A 18 41.513 14.820 -6.635 1.00 0.00 N ATOM 267 CA GLY A 18 41.016 15.982 -7.353 1.00 0.00 C ATOM 268 C GLY A 18 39.753 15.652 -8.106 1.00 0.00 C ATOM 269 O GLY A 18 38.904 16.510 -8.334 1.00 0.00 O ATOM 0 H GLY A 18 42.512 14.646 -6.748 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.824 16.793 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.776 16.337 -8.049 1.00 0.00 H new ATOM 273 N MET A 19 39.670 14.383 -8.493 1.00 0.00 N ATOM 274 CA MET A 19 38.546 13.831 -9.250 1.00 0.00 C ATOM 275 C MET A 19 39.044 12.665 -10.020 1.00 0.00 C ATOM 276 O MET A 19 38.421 12.237 -10.993 1.00 0.00 O ATOM 277 CB MET A 19 37.891 14.889 -10.191 1.00 0.00 C ATOM 278 CG MET A 19 36.697 15.598 -9.491 1.00 0.00 C ATOM 279 SD MET A 19 36.625 17.336 -10.002 1.00 0.00 S ATOM 280 CE MET A 19 34.892 17.628 -9.573 1.00 0.00 C ATOM 0 H MET A 19 40.394 13.695 -8.287 1.00 0.00 H new ATOM 0 HA MET A 19 37.763 13.523 -8.557 1.00 0.00 H new ATOM 0 HB2 MET A 19 38.635 15.629 -10.485 1.00 0.00 H new ATOM 0 HB3 MET A 19 37.545 14.404 -11.104 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.764 15.096 -9.747 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.808 15.533 -8.409 1.00 0.00 H new ATOM 0 HE1 MET A 19 34.627 18.659 -9.810 1.00 0.00 H new ATOM 0 HE2 MET A 19 34.257 16.950 -10.143 1.00 0.00 H new ATOM 0 HE3 MET A 19 34.746 17.451 -8.507 1.00 0.00 H new ATOM 290 N ILE A 20 40.241 12.221 -9.648 1.00 0.00 N ATOM 291 CA ILE A 20 40.900 11.176 -10.390 1.00 0.00 C ATOM 292 C ILE A 20 41.101 11.752 -11.787 1.00 0.00 C ATOM 293 O ILE A 20 41.771 11.168 -12.639 1.00 0.00 O ATOM 294 CB ILE A 20 40.083 9.854 -10.440 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.146 9.168 -9.066 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.670 8.913 -11.504 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.503 10.061 -7.994 1.00 0.00 C ATOM 0 H ILE A 20 40.762 12.571 -8.844 1.00 0.00 H new ATOM 0 HA ILE A 20 41.839 10.897 -9.911 1.00 0.00 H new ATOM 0 HB ILE A 20 39.048 10.081 -10.695 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.630 8.209 -9.107 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.183 8.961 -8.802 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.092 7.990 -11.532 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.629 9.397 -12.480 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.706 8.684 -11.256 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.555 9.562 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 20 40.037 11.010 -7.942 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.460 10.245 -8.252 1.00 0.00 H new ATOM 309 N GLN A 21 40.491 12.945 -11.994 1.00 0.00 N ATOM 310 CA GLN A 21 40.579 13.646 -13.281 1.00 0.00 C ATOM 311 C GLN A 21 41.165 15.051 -13.122 1.00 0.00 C ATOM 312 O GLN A 21 41.518 15.681 -14.120 1.00 0.00 O ATOM 313 CB GLN A 21 39.190 13.749 -13.915 1.00 0.00 C ATOM 314 CG GLN A 21 38.659 12.345 -14.213 1.00 0.00 C ATOM 315 CD GLN A 21 37.210 12.439 -14.691 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.360 11.693 -14.245 1.00 0.00 O ATOM 317 NE2 GLN A 21 36.888 13.330 -15.589 1.00 0.00 N ATOM 0 H GLN A 21 39.939 13.431 -11.287 1.00 0.00 H new ATOM 0 HA GLN A 21 41.243 13.069 -13.924 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.510 14.271 -13.243 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.241 14.333 -14.834 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.274 11.866 -14.975 1.00 0.00 H new ATOM 0 HG3 GLN A 21 38.719 11.725 -13.319 1.00 0.00 H new ATOM 0 HE21 GLN A 21 37.600 13.957 -15.964 1.00 0.00 H new ATOM 0 HE22 GLN A 21 35.924 13.400 -15.916 1.00 0.00 H new ATOM 326 N ASN A 22 41.278 15.549 -11.878 1.00 0.00 N ATOM 327 CA ASN A 22 41.835 16.887 -11.636 1.00 0.00 C ATOM 328 C ASN A 22 43.113 16.778 -10.817 1.00 0.00 C ATOM 329 O ASN A 22 44.023 17.594 -10.956 1.00 0.00 O ATOM 330 CB ASN A 22 40.814 17.750 -10.889 1.00 0.00 C ATOM 331 CG ASN A 22 41.318 19.192 -10.817 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.044 19.638 -11.683 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.962 19.946 -9.814 1.00 0.00 N ATOM 0 H ASN A 22 40.994 15.050 -11.035 1.00 0.00 H new ATOM 0 HA ASN A 22 42.064 17.353 -12.594 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.851 17.715 -11.399 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.657 17.358 -9.884 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.293 20.909 -9.757 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.352 19.573 -9.086 1.00 0.00 H new ATOM 340 N HIS A 23 43.173 15.757 -9.963 1.00 0.00 N ATOM 341 CA HIS A 23 44.346 15.533 -9.117 1.00 0.00 C ATOM 342 C HIS A 23 44.890 16.850 -8.567 1.00 0.00 C ATOM 343 O HIS A 23 46.079 16.968 -8.269 1.00 0.00 O ATOM 344 CB HIS A 23 45.439 14.821 -9.915 1.00 0.00 C ATOM 345 CG HIS A 23 45.868 15.688 -11.067 1.00 0.00 C ATOM 346 ND1 HIS A 23 46.814 16.692 -10.924 1.00 0.00 N ATOM 347 CD2 HIS A 23 45.490 15.713 -12.387 1.00 0.00 C ATOM 348 CE1 HIS A 23 46.971 17.274 -12.126 1.00 0.00 C ATOM 349 NE2 HIS A 23 46.188 16.716 -13.053 1.00 0.00 N ATOM 0 H HIS A 23 42.426 15.074 -9.838 1.00 0.00 H new ATOM 0 HA HIS A 23 44.040 14.909 -8.277 1.00 0.00 H new ATOM 0 HB2 HIS A 23 46.292 14.606 -9.271 1.00 0.00 H new ATOM 0 HB3 HIS A 23 45.069 13.865 -10.284 1.00 0.00 H new ATOM 0 HD1 HIS A 23 47.302 16.943 -10.064 1.00 0.00 H new ATOM 0 HD2 HIS A 23 44.763 15.055 -12.839 1.00 0.00 H new ATOM 0 HE1 HIS A 23 47.648 18.093 -12.318 1.00 0.00 H new ATOM 357 N HIS A 24 44.009 17.840 -8.439 1.00 0.00 N ATOM 358 CA HIS A 24 44.405 19.151 -7.929 1.00 0.00 C ATOM 359 C HIS A 24 43.191 19.902 -7.389 1.00 0.00 C ATOM 360 O HIS A 24 42.993 19.989 -6.177 1.00 0.00 O ATOM 361 CB HIS A 24 45.058 19.971 -9.043 1.00 0.00 C ATOM 362 CG HIS A 24 45.601 21.251 -8.470 1.00 0.00 C ATOM 363 ND1 HIS A 24 44.984 22.325 -7.875 1.00 0.00 N flip ATOM 364 CD2 HIS A 24 46.956 21.544 -8.469 1.00 0.00 C flip ATOM 365 CE1 HIS A 24 45.939 23.269 -7.511 1.00 0.00 C flip ATOM 366 NE2 HIS A 24 47.109 22.749 -7.891 1.00 0.00 N flip ATOM 0 H HIS A 24 43.021 17.760 -8.680 1.00 0.00 H new ATOM 0 HA HIS A 24 45.120 19.004 -7.120 1.00 0.00 H new ATOM 0 HB2 HIS A 24 45.861 19.399 -9.508 1.00 0.00 H new ATOM 0 HB3 HIS A 24 44.329 20.190 -9.823 1.00 0.00 H new ATOM 0 HD2 HIS A 24 47.745 20.919 -8.861 1.00 0.00 H new ATOM 0 HE1 HIS A 24 45.770 24.219 -7.025 1.00 0.00 H new ATOM 0 HE2 HIS A 24 48.009 23.210 -7.759 1.00 0.00 H new TER 374 HIS A 24