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 Single : A 1 PHE N :NH3+ 167:sc= -0.0524 (180deg=-0.249) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.0311 (180deg=-0.457) USER MOD Single : A 11 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.6!) USER MOD Single : A 17 HIS : no HD1:sc= -0.698 K(o=-0.7,f=-2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0496 F(o=-0.69,f=-0.05) USER MOD Single : A 23 HIS : no HD1:sc= -1.83 X(o=-1.8,f=-1.7) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 60.545 6.462 -9.764 1.00 0.00 N ATOM 2 CA PHE A 1 60.398 5.118 -10.311 1.00 0.00 C ATOM 3 C PHE A 1 59.515 4.265 -9.406 1.00 0.00 C ATOM 4 O PHE A 1 59.562 3.036 -9.456 1.00 0.00 O ATOM 5 CB PHE A 1 61.771 4.459 -10.457 1.00 0.00 C ATOM 6 CG PHE A 1 61.626 3.148 -11.200 1.00 0.00 C ATOM 7 CD1 PHE A 1 61.374 3.154 -12.589 1.00 0.00 C ATOM 8 CD2 PHE A 1 61.741 1.920 -10.508 1.00 0.00 C ATOM 9 CE1 PHE A 1 61.236 1.934 -13.286 1.00 0.00 C ATOM 10 CE2 PHE A 1 61.604 0.702 -11.207 1.00 0.00 C ATOM 11 CZ PHE A 1 61.351 0.708 -12.596 1.00 0.00 C ATOM 0 H1 PHE A 1 61.313 6.957 -10.261 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.656 6.987 -9.890 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.771 6.402 -8.751 1.00 0.00 H new ATOM 0 HA PHE A 1 59.927 5.195 -11.291 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.449 5.121 -10.996 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.209 4.286 -9.474 1.00 0.00 H new ATOM 0 HD1 PHE A 1 61.287 4.091 -13.118 1.00 0.00 H new ATOM 0 HD2 PHE A 1 61.934 1.915 -9.445 1.00 0.00 H new ATOM 0 HE1 PHE A 1 61.042 1.939 -14.348 1.00 0.00 H new ATOM 0 HE2 PHE A 1 61.693 -0.236 -10.679 1.00 0.00 H new ATOM 0 HZ PHE A 1 61.246 -0.225 -13.130 1.00 0.00 H new ATOM 23 N LEU A 2 58.711 4.927 -8.580 1.00 0.00 N ATOM 24 CA LEU A 2 57.819 4.221 -7.667 1.00 0.00 C ATOM 25 C LEU A 2 56.792 5.197 -7.083 1.00 0.00 C ATOM 26 O LEU A 2 56.885 5.600 -5.924 1.00 0.00 O ATOM 27 CB LEU A 2 58.652 3.554 -6.548 1.00 0.00 C ATOM 28 CG LEU A 2 57.943 2.300 -6.008 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.843 1.623 -4.970 1.00 0.00 C ATOM 30 CD2 LEU A 2 56.611 2.690 -5.353 1.00 0.00 C ATOM 0 H LEU A 2 58.659 5.944 -8.524 1.00 0.00 H new ATOM 0 HA LEU A 2 57.278 3.444 -8.207 1.00 0.00 H new ATOM 0 HB2 LEU A 2 59.635 3.283 -6.933 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.812 4.264 -5.736 1.00 0.00 H new ATOM 0 HG LEU A 2 57.746 1.614 -6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 2 58.346 0.733 -4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 2 59.786 1.338 -5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 2 59.038 2.315 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 2 56.116 1.796 -4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 2 56.799 3.378 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 2 55.971 3.174 -6.091 1.00 0.00 H new ATOM 42 N GLY A 3 55.817 5.574 -7.904 1.00 0.00 N ATOM 43 CA GLY A 3 54.785 6.499 -7.472 1.00 0.00 C ATOM 44 C GLY A 3 53.785 5.841 -6.541 1.00 0.00 C ATOM 45 O GLY A 3 52.778 5.289 -6.986 1.00 0.00 O ATOM 0 H GLY A 3 55.723 5.253 -8.868 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.247 7.347 -6.967 1.00 0.00 H new ATOM 0 HA3 GLY A 3 54.263 6.893 -8.344 1.00 0.00 H new ATOM 49 N ALA A 4 54.064 5.899 -5.244 1.00 0.00 N ATOM 50 CA ALA A 4 53.176 5.302 -4.252 1.00 0.00 C ATOM 51 C ALA A 4 53.523 5.806 -2.854 1.00 0.00 C ATOM 52 O ALA A 4 52.740 6.524 -2.231 1.00 0.00 O ATOM 53 CB ALA A 4 53.290 3.786 -4.305 1.00 0.00 C ATOM 0 H ALA A 4 54.892 6.350 -4.856 1.00 0.00 H new ATOM 0 HA ALA A 4 52.150 5.592 -4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.625 3.345 -3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 4 53.009 3.435 -5.298 1.00 0.00 H new ATOM 0 HB3 ALA A 4 54.318 3.491 -4.093 1.00 0.00 H new ATOM 59 N LEU A 5 54.701 5.429 -2.368 1.00 0.00 N ATOM 60 CA LEU A 5 55.139 5.852 -1.042 1.00 0.00 C ATOM 61 C LEU A 5 55.486 7.341 -1.057 1.00 0.00 C ATOM 62 O LEU A 5 55.237 8.057 -0.087 1.00 0.00 O ATOM 63 CB LEU A 5 56.369 5.032 -0.606 1.00 0.00 C ATOM 64 CG LEU A 5 55.972 3.603 -0.164 1.00 0.00 C ATOM 65 CD1 LEU A 5 55.319 3.614 1.233 1.00 0.00 C ATOM 66 CD2 LEU A 5 55.007 2.978 -1.185 1.00 0.00 C ATOM 0 H LEU A 5 55.365 4.837 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 5 54.329 5.682 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 5 57.080 4.974 -1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 5 56.874 5.541 0.215 1.00 0.00 H new ATOM 0 HG LEU A 5 56.881 3.003 -0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 55.051 2.597 1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 5 56.022 4.020 1.960 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.422 4.233 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 5 54.736 1.973 -0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 5 54.108 3.590 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 5 55.492 2.927 -2.160 1.00 0.00 H new ATOM 78 N ILE A 6 56.062 7.801 -2.170 1.00 0.00 N ATOM 79 CA ILE A 6 56.442 9.209 -2.317 1.00 0.00 C ATOM 80 C ILE A 6 55.397 9.960 -3.099 1.00 0.00 C ATOM 81 O ILE A 6 54.205 9.730 -2.889 1.00 0.00 O ATOM 82 CB ILE A 6 57.825 9.351 -2.986 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.784 8.722 -4.388 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.879 8.636 -2.132 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.178 8.774 -5.029 1.00 0.00 C ATOM 0 H ILE A 6 56.275 7.221 -2.981 1.00 0.00 H new ATOM 0 HA ILE A 6 56.509 9.642 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 6 58.082 10.407 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.444 7.689 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.067 9.254 -5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.857 8.735 -2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.907 9.084 -1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.623 7.580 -2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.139 8.326 -6.022 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.502 9.811 -5.111 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.884 8.221 -4.409 1.00 0.00 H new ATOM 97 N LYS A 7 55.812 10.988 -3.866 1.00 0.00 N ATOM 98 CA LYS A 7 54.815 11.875 -4.473 1.00 0.00 C ATOM 99 C LYS A 7 53.994 12.308 -3.269 1.00 0.00 C ATOM 100 O LYS A 7 52.790 12.565 -3.298 1.00 0.00 O ATOM 101 CB LYS A 7 53.955 11.153 -5.519 1.00 0.00 C ATOM 102 CG LYS A 7 54.717 11.072 -6.845 1.00 0.00 C ATOM 103 CD LYS A 7 53.820 10.448 -7.915 1.00 0.00 C ATOM 104 CE LYS A 7 54.510 10.537 -9.277 1.00 0.00 C ATOM 105 NZ LYS A 7 54.545 11.957 -9.725 1.00 0.00 N ATOM 0 H LYS A 7 56.785 11.214 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 7 55.257 12.706 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.705 10.151 -5.170 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.014 11.685 -5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.032 12.068 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.621 10.476 -6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.613 9.407 -7.668 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.861 10.965 -7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.523 10.141 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.977 9.927 -10.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.657 11.992 -10.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.657 12.428 -9.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.346 12.444 -9.274 1.00 0.00 H new ATOM 119 N GLY A 8 54.763 12.226 -2.188 1.00 0.00 N ATOM 120 CA GLY A 8 54.362 12.424 -0.838 1.00 0.00 C ATOM 121 C GLY A 8 52.951 11.944 -0.582 1.00 0.00 C ATOM 122 O GLY A 8 52.007 12.731 -0.520 1.00 0.00 O ATOM 0 H GLY A 8 55.755 12.001 -2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.049 11.896 -0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.433 13.483 -0.592 1.00 0.00 H new ATOM 126 N ALA A 9 52.821 10.629 -0.441 1.00 0.00 N ATOM 127 CA ALA A 9 51.531 10.008 -0.196 1.00 0.00 C ATOM 128 C ALA A 9 50.567 10.327 -1.328 1.00 0.00 C ATOM 129 O ALA A 9 49.596 11.050 -1.130 1.00 0.00 O ATOM 130 CB ALA A 9 50.961 10.496 1.128 1.00 0.00 C ATOM 0 H ALA A 9 53.600 9.972 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 9 51.667 8.928 -0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.994 10.025 1.303 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.644 10.235 1.936 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.837 11.578 1.094 1.00 0.00 H new ATOM 136 N ILE A 10 50.854 9.784 -2.515 1.00 0.00 N ATOM 137 CA ILE A 10 50.020 10.008 -3.702 1.00 0.00 C ATOM 138 C ILE A 10 50.096 11.487 -4.117 1.00 0.00 C ATOM 139 O ILE A 10 50.656 11.813 -5.163 1.00 0.00 O ATOM 140 CB ILE A 10 48.529 9.536 -3.456 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.335 8.090 -3.990 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.490 10.478 -4.107 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.122 8.074 -5.516 1.00 0.00 C ATOM 0 H ILE A 10 51.661 9.183 -2.681 1.00 0.00 H new ATOM 0 HA ILE A 10 50.404 9.403 -4.524 1.00 0.00 H new ATOM 0 HB ILE A 10 48.359 9.563 -2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.208 7.488 -3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.478 7.631 -3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.485 10.106 -3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.596 11.480 -3.691 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.655 10.513 -5.184 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.990 7.046 -5.854 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.234 8.655 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.991 8.509 -6.009 1.00 0.00 H new ATOM 155 N HIS A 11 49.534 12.372 -3.298 1.00 0.00 N ATOM 156 CA HIS A 11 49.543 13.806 -3.588 1.00 0.00 C ATOM 157 C HIS A 11 49.580 14.594 -2.287 1.00 0.00 C ATOM 158 O HIS A 11 49.601 15.824 -2.290 1.00 0.00 O ATOM 159 CB HIS A 11 48.291 14.186 -4.382 1.00 0.00 C ATOM 160 CG HIS A 11 48.345 15.647 -4.735 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.769 16.622 -3.937 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.902 16.314 -5.799 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.989 17.811 -4.525 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.675 17.681 -5.664 1.00 0.00 N ATOM 0 H HIS A 11 49.066 12.123 -2.427 1.00 0.00 H new ATOM 0 HA HIS A 11 50.428 14.043 -4.179 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.226 13.584 -5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.397 13.976 -3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.435 15.849 -6.615 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.652 18.756 -4.125 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.969 18.424 -6.298 1.00 0.00 H new ATOM 172 N GLY A 12 49.588 13.865 -1.170 1.00 0.00 N ATOM 173 CA GLY A 12 49.624 14.476 0.156 1.00 0.00 C ATOM 174 C GLY A 12 48.569 13.888 1.074 1.00 0.00 C ATOM 175 O GLY A 12 48.277 14.442 2.134 1.00 0.00 O ATOM 0 H GLY A 12 49.570 12.845 -1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.611 14.332 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.469 15.551 0.066 1.00 0.00 H new ATOM 179 N GLY A 13 47.994 12.762 0.663 1.00 0.00 N ATOM 180 CA GLY A 13 46.970 12.111 1.459 1.00 0.00 C ATOM 181 C GLY A 13 45.751 12.992 1.639 1.00 0.00 C ATOM 182 O GLY A 13 45.489 13.495 2.731 1.00 0.00 O ATOM 0 H GLY A 13 48.220 12.287 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.676 11.177 0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.379 11.852 2.436 1.00 0.00 H new ATOM 186 N ARG A 14 45.003 13.179 0.556 1.00 0.00 N ATOM 187 CA ARG A 14 43.804 14.006 0.600 1.00 0.00 C ATOM 188 C ARG A 14 43.011 13.852 -0.693 1.00 0.00 C ATOM 189 O ARG A 14 41.786 13.779 -0.672 1.00 0.00 O ATOM 190 CB ARG A 14 44.194 15.479 0.809 1.00 0.00 C ATOM 191 CG ARG A 14 42.928 16.371 0.983 1.00 0.00 C ATOM 192 CD ARG A 14 42.529 17.044 -0.350 1.00 0.00 C ATOM 193 NE ARG A 14 43.248 18.344 -0.483 1.00 0.00 N ATOM 194 CZ ARG A 14 44.533 18.360 -0.710 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.374 18.304 0.287 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.977 18.432 -1.935 1.00 0.00 N ATOM 0 H ARG A 14 45.205 12.772 -0.357 1.00 0.00 H new ATOM 0 HA ARG A 14 43.180 13.682 1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.831 15.569 1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.776 15.830 -0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.100 15.764 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.120 17.135 1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.776 16.392 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.452 17.207 -0.380 1.00 0.00 H new ATOM 0 HE ARG A 14 42.735 19.221 -0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.027 18.248 1.244 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.378 18.317 0.108 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.320 18.476 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.981 18.445 -2.114 1.00 0.00 H new ATOM 210 N PHE A 15 43.727 13.797 -1.814 1.00 0.00 N ATOM 211 CA PHE A 15 43.093 13.645 -3.123 1.00 0.00 C ATOM 212 C PHE A 15 42.177 12.428 -3.114 1.00 0.00 C ATOM 213 O PHE A 15 41.072 12.456 -3.656 1.00 0.00 O ATOM 214 CB PHE A 15 44.170 13.484 -4.202 1.00 0.00 C ATOM 215 CG PHE A 15 43.530 13.483 -5.575 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.569 12.321 -6.383 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.892 14.650 -6.055 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.972 12.329 -7.662 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.297 14.655 -7.335 1.00 0.00 C ATOM 220 CZ PHE A 15 42.336 13.495 -8.138 1.00 0.00 C ATOM 0 H PHE A 15 44.745 13.855 -1.843 1.00 0.00 H new ATOM 0 HA PHE A 15 42.500 14.533 -3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.894 14.296 -4.129 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.717 12.554 -4.046 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.056 11.428 -6.020 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.860 15.538 -5.442 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.002 11.442 -8.277 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.811 15.548 -7.700 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.879 13.500 -9.117 1.00 0.00 H new ATOM 230 N ILE A 16 42.645 11.371 -2.463 1.00 0.00 N ATOM 231 CA ILE A 16 41.884 10.131 -2.330 1.00 0.00 C ATOM 232 C ILE A 16 42.186 9.537 -0.963 1.00 0.00 C ATOM 233 O ILE A 16 42.631 8.397 -0.840 1.00 0.00 O ATOM 234 CB ILE A 16 42.256 9.107 -3.423 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.784 9.037 -3.550 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.641 9.536 -4.760 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.190 7.951 -4.561 1.00 0.00 C ATOM 0 H ILE A 16 43.560 11.347 -2.013 1.00 0.00 H new ATOM 0 HA ILE A 16 40.824 10.358 -2.440 1.00 0.00 H new ATOM 0 HB ILE A 16 41.869 8.124 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.173 10.004 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.226 8.821 -2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.905 8.812 -5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.556 9.584 -4.663 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.024 10.518 -5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.277 7.915 -4.639 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.818 6.983 -4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.764 8.185 -5.537 1.00 0.00 H new ATOM 249 N HIS A 17 41.937 10.346 0.059 1.00 0.00 N ATOM 250 CA HIS A 17 42.171 9.952 1.443 1.00 0.00 C ATOM 251 C HIS A 17 41.141 10.639 2.318 1.00 0.00 C ATOM 252 O HIS A 17 40.812 10.160 3.403 1.00 0.00 O ATOM 253 CB HIS A 17 43.583 10.350 1.880 1.00 0.00 C ATOM 254 CG HIS A 17 43.901 9.717 3.208 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.112 8.721 3.760 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.921 9.927 4.103 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.663 8.372 4.937 1.00 0.00 C ATOM 258 NE2 HIS A 17 44.768 9.076 5.194 1.00 0.00 N ATOM 0 H HIS A 17 41.568 11.291 -0.047 1.00 0.00 H new ATOM 0 HA HIS A 17 42.080 8.870 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.309 10.032 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.658 11.435 1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.720 10.643 3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.261 7.615 5.594 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.371 9.005 6.014 1.00 0.00 H new ATOM 266 N GLY A 18 40.596 11.750 1.813 1.00 0.00 N ATOM 267 CA GLY A 18 39.562 12.466 2.538 1.00 0.00 C ATOM 268 C GLY A 18 38.482 11.502 2.919 1.00 0.00 C ATOM 269 O GLY A 18 38.133 11.337 4.087 1.00 0.00 O ATOM 0 H GLY A 18 40.854 12.163 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.981 12.934 3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.153 13.266 1.920 1.00 0.00 H new ATOM 273 N MET A 19 37.996 10.849 1.885 1.00 0.00 N ATOM 274 CA MET A 19 36.964 9.846 2.002 1.00 0.00 C ATOM 275 C MET A 19 36.707 9.280 0.659 1.00 0.00 C ATOM 276 O MET A 19 35.629 8.749 0.396 1.00 0.00 O ATOM 277 CB MET A 19 35.667 10.442 2.600 1.00 0.00 C ATOM 278 CG MET A 19 34.775 9.332 3.178 1.00 0.00 C ATOM 279 SD MET A 19 33.431 10.079 4.134 1.00 0.00 S ATOM 280 CE MET A 19 33.021 8.620 5.124 1.00 0.00 C ATOM 0 H MET A 19 38.312 11.003 0.928 1.00 0.00 H new ATOM 0 HA MET A 19 37.298 9.061 2.680 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.917 11.159 3.382 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.123 10.988 1.829 1.00 0.00 H new ATOM 0 HG2 MET A 19 34.367 8.721 2.373 1.00 0.00 H new ATOM 0 HG3 MET A 19 35.364 8.670 3.813 1.00 0.00 H new ATOM 0 HE1 MET A 19 32.199 8.858 5.799 1.00 0.00 H new ATOM 0 HE2 MET A 19 32.724 7.804 4.464 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.892 8.318 5.705 1.00 0.00 H new ATOM 290 N ILE A 20 37.660 9.519 -0.250 1.00 0.00 N ATOM 291 CA ILE A 20 37.450 9.147 -1.628 1.00 0.00 C ATOM 292 C ILE A 20 36.216 9.941 -2.059 1.00 0.00 C ATOM 293 O ILE A 20 35.798 9.918 -3.216 1.00 0.00 O ATOM 294 CB ILE A 20 37.232 7.619 -1.816 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.581 6.897 -1.672 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.650 7.331 -3.210 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.232 7.249 -0.326 1.00 0.00 C ATOM 0 H ILE A 20 38.559 9.958 -0.050 1.00 0.00 H new ATOM 0 HA ILE A 20 38.328 9.372 -2.233 1.00 0.00 H new ATOM 0 HB ILE A 20 36.533 7.263 -1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.434 5.819 -1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 20 39.243 7.182 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.502 6.257 -3.328 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.694 7.843 -3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.341 7.688 -3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 20 40.187 6.731 -0.237 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.397 8.325 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.575 6.941 0.487 1.00 0.00 H new ATOM 309 N GLN A 21 35.640 10.655 -1.058 1.00 0.00 N ATOM 310 CA GLN A 21 34.447 11.473 -1.265 1.00 0.00 C ATOM 311 C GLN A 21 34.560 12.826 -0.552 1.00 0.00 C ATOM 312 O GLN A 21 33.781 13.734 -0.842 1.00 0.00 O ATOM 313 CB GLN A 21 33.217 10.720 -0.745 1.00 0.00 C ATOM 314 CG GLN A 21 31.947 11.530 -1.035 1.00 0.00 C ATOM 315 CD GLN A 21 30.714 10.645 -0.832 1.00 0.00 C ATOM 316 OE1 GLN A 21 29.916 10.888 0.050 1.00 0.00 O ATOM 317 NE2 GLN A 21 30.526 9.619 -1.617 1.00 0.00 N ATOM 0 H GLN A 21 35.994 10.672 -0.102 1.00 0.00 H new ATOM 0 HA GLN A 21 34.348 11.664 -2.334 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.151 9.741 -1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 21 33.312 10.548 0.327 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.898 12.396 -0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.971 11.909 -2.057 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.196 9.414 -2.358 1.00 0.00 H new ATOM 0 HE22 GLN A 21 29.709 9.022 -1.489 1.00 0.00 H new ATOM 326 N ASN A 22 35.535 12.985 0.367 1.00 0.00 N ATOM 327 CA ASN A 22 35.705 14.262 1.069 1.00 0.00 C ATOM 328 C ASN A 22 36.877 15.010 0.462 1.00 0.00 C ATOM 329 O ASN A 22 36.957 16.235 0.551 1.00 0.00 O ATOM 330 CB ASN A 22 35.954 14.028 2.561 1.00 0.00 C ATOM 331 CG ASN A 22 35.885 15.362 3.308 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.918 16.159 3.293 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 34.880 15.682 3.912 1.00 0.00 N flip ATOM 0 H ASN A 22 36.200 12.259 0.632 1.00 0.00 H new ATOM 0 HA ASN A 22 34.794 14.851 0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 22 35.211 13.337 2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.930 13.567 2.709 1.00 0.00 H new ATOM 0 HD21 ASN A 22 34.072 15.059 3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 22 34.844 16.573 4.407 1.00 0.00 H new ATOM 340 N HIS A 23 37.782 14.251 -0.165 1.00 0.00 N ATOM 341 CA HIS A 23 38.968 14.830 -0.816 1.00 0.00 C ATOM 342 C HIS A 23 38.668 16.209 -1.414 1.00 0.00 C ATOM 343 O HIS A 23 38.142 16.315 -2.523 1.00 0.00 O ATOM 344 CB HIS A 23 39.454 13.902 -1.933 1.00 0.00 C ATOM 345 CG HIS A 23 38.359 13.713 -2.946 1.00 0.00 C ATOM 346 ND1 HIS A 23 38.463 14.189 -4.243 1.00 0.00 N ATOM 347 CD2 HIS A 23 37.133 13.106 -2.867 1.00 0.00 C ATOM 348 CE1 HIS A 23 37.329 13.861 -4.888 1.00 0.00 C ATOM 349 NE2 HIS A 23 36.483 13.198 -4.095 1.00 0.00 N ATOM 0 H HIS A 23 37.718 13.236 -0.237 1.00 0.00 H new ATOM 0 HA HIS A 23 39.739 14.942 -0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.337 14.325 -2.412 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.748 12.938 -1.517 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.732 12.628 -1.985 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.127 14.104 -5.921 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.560 12.837 -4.337 1.00 0.00 H new ATOM 357 N HIS A 24 39.003 17.258 -0.671 1.00 0.00 N ATOM 358 CA HIS A 24 38.761 18.620 -1.136 1.00 0.00 C ATOM 359 C HIS A 24 37.287 18.815 -1.480 1.00 0.00 C ATOM 360 O HIS A 24 36.406 18.519 -0.672 1.00 0.00 O ATOM 361 CB HIS A 24 39.617 18.915 -2.370 1.00 0.00 C ATOM 362 CG HIS A 24 39.482 20.367 -2.739 1.00 0.00 C ATOM 363 ND1 HIS A 24 40.196 21.362 -2.092 1.00 0.00 N ATOM 364 CD2 HIS A 24 38.721 21.005 -3.686 1.00 0.00 C ATOM 365 CE1 HIS A 24 39.852 22.537 -2.650 1.00 0.00 C ATOM 366 NE2 HIS A 24 38.956 22.376 -3.628 1.00 0.00 N ATOM 0 H HIS A 24 39.439 17.194 0.249 1.00 0.00 H new ATOM 0 HA HIS A 24 39.031 19.308 -0.335 1.00 0.00 H new ATOM 0 HB2 HIS A 24 40.661 18.676 -2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 24 39.302 18.286 -3.203 1.00 0.00 H new ATOM 0 HD2 HIS A 24 38.043 20.518 -4.372 1.00 0.00 H new ATOM 0 HE1 HIS A 24 40.251 23.493 -2.345 1.00 0.00 H new ATOM 0 HE2 HIS A 24 38.535 23.102 -4.208 1.00 0.00 H new TER 374 HIS A 24