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+ 177:sc= 0.0852 (180deg=0.0747) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-4.3!) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.736 F(o=-2.1,f=-0.74) 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= -0.489 X(o=-0.49,f=-0.033) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -5.33! C(o=-7.7!,f=-5.3!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 54.230 1.691 -11.654 1.00 0.00 N ATOM 2 CA PHE A 1 55.340 2.461 -12.204 1.00 0.00 C ATOM 3 C PHE A 1 55.919 3.397 -11.148 1.00 0.00 C ATOM 4 O PHE A 1 56.990 3.975 -11.336 1.00 0.00 O ATOM 5 CB PHE A 1 54.865 3.276 -13.408 1.00 0.00 C ATOM 6 CG PHE A 1 54.388 2.339 -14.492 1.00 0.00 C ATOM 7 CD1 PHE A 1 55.312 1.797 -15.412 1.00 0.00 C ATOM 8 CD2 PHE A 1 53.019 2.003 -14.586 1.00 0.00 C ATOM 9 CE1 PHE A 1 54.868 0.919 -16.425 1.00 0.00 C ATOM 10 CE2 PHE A 1 52.575 1.125 -15.600 1.00 0.00 C ATOM 11 CZ PHE A 1 53.500 0.584 -16.520 1.00 0.00 C ATOM 0 H1 PHE A 1 53.816 1.097 -12.401 1.00 0.00 H new ATOM 0 H2 PHE A 1 54.576 1.086 -10.882 1.00 0.00 H new ATOM 0 H3 PHE A 1 53.505 2.340 -11.287 1.00 0.00 H new ATOM 0 HA PHE A 1 56.117 1.766 -12.521 1.00 0.00 H new ATOM 0 HB2 PHE A 1 54.059 3.947 -13.112 1.00 0.00 H new ATOM 0 HB3 PHE A 1 55.677 3.899 -13.782 1.00 0.00 H new ATOM 0 HD1 PHE A 1 56.359 2.054 -15.341 1.00 0.00 H new ATOM 0 HD2 PHE A 1 52.312 2.417 -13.883 1.00 0.00 H new ATOM 0 HE1 PHE A 1 55.575 0.504 -17.127 1.00 0.00 H new ATOM 0 HE2 PHE A 1 51.529 0.868 -15.672 1.00 0.00 H new ATOM 0 HZ PHE A 1 53.161 -0.086 -17.296 1.00 0.00 H new ATOM 23 N LEU A 2 55.204 3.541 -10.036 1.00 0.00 N ATOM 24 CA LEU A 2 55.656 4.409 -8.953 1.00 0.00 C ATOM 25 C LEU A 2 56.803 3.745 -8.191 1.00 0.00 C ATOM 26 O LEU A 2 56.706 2.585 -7.792 1.00 0.00 O ATOM 27 CB LEU A 2 54.488 4.700 -7.995 1.00 0.00 C ATOM 28 CG LEU A 2 53.547 5.749 -8.605 1.00 0.00 C ATOM 29 CD1 LEU A 2 53.097 5.305 -10.005 1.00 0.00 C ATOM 30 CD2 LEU A 2 52.324 5.914 -7.698 1.00 0.00 C ATOM 0 H LEU A 2 54.315 3.072 -9.861 1.00 0.00 H new ATOM 0 HA LEU A 2 56.012 5.348 -9.377 1.00 0.00 H new ATOM 0 HB2 LEU A 2 53.937 3.781 -7.793 1.00 0.00 H new ATOM 0 HB3 LEU A 2 54.873 5.058 -7.040 1.00 0.00 H new ATOM 0 HG LEU A 2 54.073 6.700 -8.691 1.00 0.00 H new ATOM 0 HD11 LEU A 2 52.430 6.056 -10.428 1.00 0.00 H new ATOM 0 HD12 LEU A 2 53.969 5.191 -10.648 1.00 0.00 H new ATOM 0 HD13 LEU A 2 52.572 4.353 -9.933 1.00 0.00 H new ATOM 0 HD21 LEU A 2 51.652 6.658 -8.126 1.00 0.00 H new ATOM 0 HD22 LEU A 2 51.803 4.960 -7.613 1.00 0.00 H new ATOM 0 HD23 LEU A 2 52.646 6.242 -6.709 1.00 0.00 H new ATOM 42 N GLY A 3 57.885 4.491 -7.994 1.00 0.00 N ATOM 43 CA GLY A 3 59.038 3.968 -7.284 1.00 0.00 C ATOM 44 C GLY A 3 58.660 3.401 -5.929 1.00 0.00 C ATOM 45 O GLY A 3 59.071 2.298 -5.572 1.00 0.00 O ATOM 0 H GLY A 3 57.984 5.454 -8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 3 59.511 3.190 -7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 3 59.774 4.761 -7.153 1.00 0.00 H new ATOM 49 N ALA A 4 57.875 4.159 -5.173 1.00 0.00 N ATOM 50 CA ALA A 4 57.447 3.716 -3.850 1.00 0.00 C ATOM 51 C ALA A 4 56.385 4.656 -3.287 1.00 0.00 C ATOM 52 O ALA A 4 55.830 5.485 -4.009 1.00 0.00 O ATOM 53 CB ALA A 4 58.643 3.666 -2.913 1.00 0.00 C ATOM 0 H ALA A 4 57.524 5.076 -5.449 1.00 0.00 H new ATOM 0 HA ALA A 4 57.015 2.719 -3.939 1.00 0.00 H new ATOM 0 HB1 ALA A 4 58.319 3.335 -1.926 1.00 0.00 H new ATOM 0 HB2 ALA A 4 59.383 2.968 -3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 4 59.086 4.659 -2.835 1.00 0.00 H new ATOM 59 N LEU A 5 56.107 4.518 -1.995 1.00 0.00 N ATOM 60 CA LEU A 5 55.109 5.357 -1.342 1.00 0.00 C ATOM 61 C LEU A 5 55.627 6.784 -1.193 1.00 0.00 C ATOM 62 O LEU A 5 56.176 7.148 -0.153 1.00 0.00 O ATOM 63 CB LEU A 5 54.773 4.776 0.040 1.00 0.00 C ATOM 64 CG LEU A 5 53.546 5.491 0.656 1.00 0.00 C ATOM 65 CD1 LEU A 5 52.235 4.942 0.063 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.535 5.266 2.175 1.00 0.00 C ATOM 0 H LEU A 5 56.556 3.837 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 5 54.209 5.377 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.570 3.709 -0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.632 4.883 0.703 1.00 0.00 H new ATOM 0 HG LEU A 5 53.619 6.555 0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.388 5.460 0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 5 52.228 5.102 -1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 5 52.160 3.875 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.672 5.769 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 5 53.477 4.198 2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.449 5.672 2.610 1.00 0.00 H new ATOM 78 N ILE A 6 55.446 7.591 -2.238 1.00 0.00 N ATOM 79 CA ILE A 6 55.895 8.984 -2.215 1.00 0.00 C ATOM 80 C ILE A 6 54.971 9.853 -3.027 1.00 0.00 C ATOM 81 O ILE A 6 53.756 9.661 -2.972 1.00 0.00 O ATOM 82 CB ILE A 6 57.348 9.122 -2.715 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.439 8.629 -4.167 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.273 8.282 -1.827 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.897 8.657 -4.647 1.00 0.00 C ATOM 0 H ILE A 6 54.994 7.307 -3.107 1.00 0.00 H new ATOM 0 HA ILE A 6 55.870 9.320 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 6 57.653 10.168 -2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.044 7.616 -4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 6 56.824 9.258 -4.811 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.300 8.378 -2.178 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.207 8.634 -0.797 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.970 7.236 -1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 6 58.948 8.305 -5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.278 9.677 -4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.502 8.009 -4.012 1.00 0.00 H new ATOM 97 N LYS A 7 55.507 10.932 -3.633 1.00 0.00 N ATOM 98 CA LYS A 7 54.620 11.922 -4.250 1.00 0.00 C ATOM 99 C LYS A 7 53.686 12.275 -3.103 1.00 0.00 C ATOM 100 O LYS A 7 52.503 12.589 -3.236 1.00 0.00 O ATOM 101 CB LYS A 7 53.859 11.354 -5.454 1.00 0.00 C ATOM 102 CG LYS A 7 54.815 11.211 -6.641 1.00 0.00 C ATOM 103 CD LYS A 7 54.019 10.856 -7.900 1.00 0.00 C ATOM 104 CE LYS A 7 54.960 10.823 -9.106 1.00 0.00 C ATOM 105 NZ LYS A 7 54.214 10.350 -10.306 1.00 0.00 N ATOM 0 H LYS A 7 56.505 11.130 -3.705 1.00 0.00 H new ATOM 0 HA LYS A 7 55.152 12.780 -4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.428 10.385 -5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.031 12.012 -5.718 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.362 12.141 -6.794 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.554 10.437 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.535 9.887 -7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.228 11.589 -8.062 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.370 11.816 -9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 7 55.803 10.162 -8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.854 10.328 -11.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.843 9.394 -10.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 53.424 10.997 -10.501 1.00 0.00 H new ATOM 119 N GLY A 8 54.326 12.052 -1.958 1.00 0.00 N ATOM 120 CA GLY A 8 53.782 12.136 -0.645 1.00 0.00 C ATOM 121 C GLY A 8 52.336 11.699 -0.596 1.00 0.00 C ATOM 122 O GLY A 8 51.418 12.519 -0.603 1.00 0.00 O ATOM 0 H GLY A 8 55.312 11.789 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.370 11.515 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.862 13.162 -0.286 1.00 0.00 H new ATOM 126 N ALA A 9 52.146 10.385 -0.555 1.00 0.00 N ATOM 127 CA ALA A 9 50.814 9.808 -0.515 1.00 0.00 C ATOM 128 C ALA A 9 49.990 10.337 -1.676 1.00 0.00 C ATOM 129 O ALA A 9 49.060 11.109 -1.472 1.00 0.00 O ATOM 130 CB ALA A 9 50.138 10.147 0.804 1.00 0.00 C ATOM 0 H ALA A 9 52.902 9.700 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 9 50.892 8.724 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.140 9.710 0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.727 9.745 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.062 11.230 0.906 1.00 0.00 H new ATOM 136 N ILE A 10 50.361 9.923 -2.893 1.00 0.00 N ATOM 137 CA ILE A 10 49.674 10.362 -4.114 1.00 0.00 C ATOM 138 C ILE A 10 49.932 11.861 -4.335 1.00 0.00 C ATOM 139 O ILE A 10 50.612 12.244 -5.287 1.00 0.00 O ATOM 140 CB ILE A 10 48.126 10.037 -4.063 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.858 8.671 -4.729 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.289 11.117 -4.777 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.583 7.569 -3.952 1.00 0.00 C ATOM 0 H ILE A 10 51.137 9.282 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 10 50.077 9.808 -4.962 1.00 0.00 H new ATOM 0 HB ILE A 10 47.830 10.014 -3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.787 8.470 -4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.201 8.686 -5.764 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.232 10.856 -4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.452 12.081 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.591 11.179 -5.823 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.392 6.605 -4.424 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.655 7.768 -3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.219 7.548 -2.925 1.00 0.00 H new ATOM 155 N HIS A 11 49.392 12.695 -3.457 1.00 0.00 N ATOM 156 CA HIS A 11 49.569 14.142 -3.558 1.00 0.00 C ATOM 157 C HIS A 11 49.495 14.753 -2.168 1.00 0.00 C ATOM 158 O HIS A 11 49.649 15.962 -1.993 1.00 0.00 O ATOM 159 CB HIS A 11 48.476 14.743 -4.447 1.00 0.00 C ATOM 160 CG HIS A 11 48.790 16.189 -4.726 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.979 16.778 -4.326 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.079 17.174 -5.367 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.950 18.063 -4.726 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.815 18.356 -5.365 1.00 0.00 N ATOM 0 H HIS A 11 48.825 12.396 -2.663 1.00 0.00 H new ATOM 0 HA HIS A 11 50.541 14.358 -4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.408 14.188 -5.383 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.507 14.659 -3.956 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.100 17.051 -5.805 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.747 18.770 -4.551 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.545 19.254 -5.766 1.00 0.00 H new ATOM 172 N GLY A 12 49.257 13.891 -1.177 1.00 0.00 N ATOM 173 CA GLY A 12 49.161 14.314 0.219 1.00 0.00 C ATOM 174 C GLY A 12 47.860 13.864 0.858 1.00 0.00 C ATOM 175 O GLY A 12 47.306 14.556 1.711 1.00 0.00 O ATOM 0 H GLY A 12 49.127 12.889 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.001 13.906 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.237 15.400 0.275 1.00 0.00 H new ATOM 179 N GLY A 13 47.373 12.699 0.443 1.00 0.00 N ATOM 180 CA GLY A 13 46.134 12.167 0.983 1.00 0.00 C ATOM 181 C GLY A 13 45.030 13.205 0.995 1.00 0.00 C ATOM 182 O GLY A 13 44.654 13.719 2.048 1.00 0.00 O ATOM 0 H GLY A 13 47.817 12.110 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.819 11.309 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.305 11.808 1.998 1.00 0.00 H new ATOM 186 N ARG A 14 44.513 13.506 -0.188 1.00 0.00 N ATOM 187 CA ARG A 14 43.445 14.486 -0.323 1.00 0.00 C ATOM 188 C ARG A 14 42.846 14.386 -1.719 1.00 0.00 C ATOM 189 O ARG A 14 41.655 14.137 -1.876 1.00 0.00 O ATOM 190 CB ARG A 14 44.001 15.896 -0.069 1.00 0.00 C ATOM 191 CG ARG A 14 42.951 16.972 -0.395 1.00 0.00 C ATOM 192 CD ARG A 14 41.637 16.680 0.342 1.00 0.00 C ATOM 193 NE ARG A 14 40.817 17.923 0.399 1.00 0.00 N ATOM 194 CZ ARG A 14 41.197 18.922 1.148 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.075 18.848 2.446 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.700 19.994 0.599 1.00 0.00 N ATOM 0 H ARG A 14 44.815 13.086 -1.067 1.00 0.00 H new ATOM 0 HA ARG A 14 42.664 14.287 0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.308 15.987 0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.891 16.055 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.326 17.954 -0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.773 17.002 -1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.087 15.891 -0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.844 16.321 1.350 1.00 0.00 H new ATOM 0 HE ARG A 14 39.959 17.993 -0.147 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.683 18.010 2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.372 19.629 3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.796 20.051 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.997 20.775 1.184 1.00 0.00 H new ATOM 210 N PHE A 15 43.687 14.557 -2.729 1.00 0.00 N ATOM 211 CA PHE A 15 43.230 14.458 -4.107 1.00 0.00 C ATOM 212 C PHE A 15 42.849 13.014 -4.402 1.00 0.00 C ATOM 213 O PHE A 15 43.704 12.130 -4.382 1.00 0.00 O ATOM 214 CB PHE A 15 44.336 14.908 -5.063 1.00 0.00 C ATOM 215 CG PHE A 15 44.565 16.395 -4.907 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.965 17.303 -5.807 1.00 0.00 C ATOM 217 CD2 PHE A 15 45.380 16.875 -3.859 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.180 18.691 -5.658 1.00 0.00 C ATOM 219 CE2 PHE A 15 45.595 18.262 -3.710 1.00 0.00 C ATOM 220 CZ PHE A 15 44.995 19.170 -4.610 1.00 0.00 C ATOM 0 H PHE A 15 44.680 14.763 -2.622 1.00 0.00 H new ATOM 0 HA PHE A 15 42.363 15.104 -4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.257 14.364 -4.853 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.058 14.678 -6.092 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.342 16.936 -6.609 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.839 16.181 -3.171 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.721 19.386 -6.346 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.218 18.629 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.160 20.231 -4.496 1.00 0.00 H new ATOM 230 N ILE A 16 41.557 12.780 -4.650 1.00 0.00 N ATOM 231 CA ILE A 16 41.048 11.430 -4.925 1.00 0.00 C ATOM 232 C ILE A 16 41.769 10.388 -4.067 1.00 0.00 C ATOM 233 O ILE A 16 42.223 9.357 -4.563 1.00 0.00 O ATOM 234 CB ILE A 16 41.186 11.043 -6.418 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.645 11.206 -6.884 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.273 11.940 -7.266 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.821 10.630 -8.296 1.00 0.00 C ATOM 0 H ILE A 16 40.843 13.508 -4.666 1.00 0.00 H new ATOM 0 HA ILE A 16 39.988 11.444 -4.672 1.00 0.00 H new ATOM 0 HB ILE A 16 40.894 10.000 -6.539 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.920 12.261 -6.877 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.314 10.697 -6.190 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.370 11.668 -8.317 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.238 11.807 -6.951 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.562 12.983 -7.133 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.857 10.752 -8.612 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.566 9.570 -8.291 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.166 11.158 -8.989 1.00 0.00 H new ATOM 249 N HIS A 17 41.857 10.673 -2.767 1.00 0.00 N ATOM 250 CA HIS A 17 42.513 9.778 -1.815 1.00 0.00 C ATOM 251 C HIS A 17 41.758 9.797 -0.495 1.00 0.00 C ATOM 252 O HIS A 17 41.767 8.816 0.248 1.00 0.00 O ATOM 253 CB HIS A 17 43.960 10.213 -1.587 1.00 0.00 C ATOM 254 CG HIS A 17 44.641 9.215 -0.693 1.00 0.00 C ATOM 255 ND1 HIS A 17 44.563 8.993 0.660 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 45.541 8.280 -1.179 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 45.400 7.936 1.008 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 45.964 7.544 -0.136 1.00 0.00 N flip ATOM 0 H HIS A 17 41.479 11.523 -2.348 1.00 0.00 H new ATOM 0 HA HIS A 17 42.511 8.767 -2.222 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.485 10.284 -2.539 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.987 11.204 -1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.847 8.164 -2.208 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.559 7.522 1.993 1.00 0.00 H new ATOM 0 HE2 HIS A 17 46.635 6.779 -0.210 1.00 0.00 H new ATOM 266 N GLY A 18 41.069 10.910 -0.220 1.00 0.00 N ATOM 267 CA GLY A 18 40.283 11.020 0.997 1.00 0.00 C ATOM 268 C GLY A 18 39.431 9.799 1.158 1.00 0.00 C ATOM 269 O GLY A 18 39.393 9.159 2.209 1.00 0.00 O ATOM 0 H GLY A 18 41.044 11.734 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.942 11.132 1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.656 11.911 0.957 1.00 0.00 H new ATOM 273 N MET A 19 38.766 9.494 0.064 1.00 0.00 N ATOM 274 CA MET A 19 37.885 8.351 -0.029 1.00 0.00 C ATOM 275 C MET A 19 37.358 8.279 -1.413 1.00 0.00 C ATOM 276 O MET A 19 36.321 7.671 -1.665 1.00 0.00 O ATOM 277 CB MET A 19 36.722 8.469 0.984 1.00 0.00 C ATOM 278 CG MET A 19 36.050 7.104 1.210 1.00 0.00 C ATOM 279 SD MET A 19 35.010 7.190 2.688 1.00 0.00 S ATOM 280 CE MET A 19 34.329 5.517 2.588 1.00 0.00 C ATOM 0 H MET A 19 38.823 10.040 -0.796 1.00 0.00 H new ATOM 0 HA MET A 19 38.438 7.442 0.209 1.00 0.00 H new ATOM 0 HB2 MET A 19 37.098 8.855 1.932 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.986 9.185 0.617 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.448 6.834 0.342 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.806 6.328 1.328 1.00 0.00 H new ATOM 0 HE1 MET A 19 33.646 5.352 3.421 1.00 0.00 H new ATOM 0 HE2 MET A 19 33.790 5.399 1.648 1.00 0.00 H new ATOM 0 HE3 MET A 19 35.140 4.791 2.634 1.00 0.00 H new ATOM 290 N ILE A 20 38.006 9.031 -2.300 1.00 0.00 N ATOM 291 CA ILE A 20 37.491 9.157 -3.639 1.00 0.00 C ATOM 292 C ILE A 20 36.137 9.839 -3.462 1.00 0.00 C ATOM 293 O ILE A 20 35.455 10.193 -4.424 1.00 0.00 O ATOM 294 CB ILE A 20 37.320 7.787 -4.350 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.560 6.900 -4.088 1.00 0.00 C ATOM 296 CG2 ILE A 20 37.109 7.996 -5.863 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.866 7.667 -4.355 1.00 0.00 C ATOM 0 H ILE A 20 38.866 9.546 -2.113 1.00 0.00 H new ATOM 0 HA ILE A 20 38.179 9.719 -4.271 1.00 0.00 H new ATOM 0 HB ILE A 20 36.441 7.283 -3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.547 6.549 -3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.518 6.017 -4.725 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.990 7.029 -6.351 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.214 8.597 -6.026 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.973 8.511 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 20 40.717 7.014 -4.161 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.889 7.995 -5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.918 8.536 -3.699 1.00 0.00 H new ATOM 309 N GLN A 21 35.768 10.000 -2.165 1.00 0.00 N ATOM 310 CA GLN A 21 34.501 10.622 -1.783 1.00 0.00 C ATOM 311 C GLN A 21 34.688 11.615 -0.631 1.00 0.00 C ATOM 312 O GLN A 21 33.787 12.404 -0.350 1.00 0.00 O ATOM 313 CB GLN A 21 33.504 9.534 -1.370 1.00 0.00 C ATOM 314 CG GLN A 21 32.140 10.165 -1.053 1.00 0.00 C ATOM 315 CD GLN A 21 31.066 9.074 -1.006 1.00 0.00 C ATOM 316 OE1 GLN A 21 30.574 8.645 -2.030 1.00 0.00 O ATOM 317 NE2 GLN A 21 30.680 8.605 0.149 1.00 0.00 N ATOM 0 H GLN A 21 36.340 9.703 -1.375 1.00 0.00 H new ATOM 0 HA GLN A 21 34.119 11.173 -2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.398 8.803 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 21 33.878 8.999 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.183 10.688 -0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.886 10.906 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.093 8.965 1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 21 29.965 7.878 0.191 1.00 0.00 H new ATOM 326 N ASN A 22 35.862 11.596 0.033 1.00 0.00 N ATOM 327 CA ASN A 22 36.127 12.527 1.137 1.00 0.00 C ATOM 328 C ASN A 22 37.161 13.543 0.687 1.00 0.00 C ATOM 329 O ASN A 22 37.338 14.590 1.309 1.00 0.00 O ATOM 330 CB ASN A 22 36.643 11.764 2.363 1.00 0.00 C ATOM 331 CG ASN A 22 36.624 12.681 3.589 1.00 0.00 C ATOM 332 OD1 ASN A 22 37.598 12.770 4.311 1.00 0.00 O ATOM 333 ND2 ASN A 22 35.549 13.372 3.855 1.00 0.00 N ATOM 0 H ASN A 22 36.628 10.955 -0.175 1.00 0.00 H new ATOM 0 HA ASN A 22 35.204 13.037 1.412 1.00 0.00 H new ATOM 0 HB2 ASN A 22 36.023 10.886 2.544 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.656 11.406 2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 22 35.526 13.987 4.669 1.00 0.00 H new ATOM 0 HD22 ASN A 22 34.732 13.297 3.249 1.00 0.00 H new ATOM 340 N HIS A 23 37.837 13.216 -0.413 1.00 0.00 N ATOM 341 CA HIS A 23 38.862 14.092 -0.983 1.00 0.00 C ATOM 342 C HIS A 23 38.448 15.566 -0.889 1.00 0.00 C ATOM 343 O HIS A 23 38.655 16.213 0.138 1.00 0.00 O ATOM 344 CB HIS A 23 39.099 13.709 -2.452 1.00 0.00 C ATOM 345 CG HIS A 23 37.778 13.430 -3.115 1.00 0.00 C ATOM 346 ND1 HIS A 23 36.486 13.702 -2.738 1.00 0.00 N flip ATOM 347 CD2 HIS A 23 37.688 12.788 -4.341 1.00 0.00 C flip ATOM 348 CE1 HIS A 23 35.607 13.238 -3.712 1.00 0.00 C flip ATOM 349 NE2 HIS A 23 36.383 12.696 -4.655 1.00 0.00 N flip ATOM 0 H HIS A 23 37.693 12.348 -0.930 1.00 0.00 H new ATOM 0 HA HIS A 23 39.782 13.964 -0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.616 14.516 -2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.741 12.830 -2.511 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.515 12.428 -4.935 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.529 13.302 -3.707 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.029 12.265 -5.509 1.00 0.00 H new ATOM 357 N HIS A 24 37.866 16.084 -1.967 1.00 0.00 N ATOM 358 CA HIS A 24 37.432 17.476 -1.993 1.00 0.00 C ATOM 359 C HIS A 24 36.214 17.675 -1.096 1.00 0.00 C ATOM 360 O HIS A 24 36.212 17.262 0.064 1.00 0.00 O ATOM 361 CB HIS A 24 37.087 17.889 -3.425 1.00 0.00 C ATOM 362 CG HIS A 24 36.677 19.337 -3.445 1.00 0.00 C ATOM 363 ND1 HIS A 24 37.582 20.365 -3.236 1.00 0.00 N ATOM 364 CD2 HIS A 24 35.462 19.943 -3.651 1.00 0.00 C ATOM 365 CE1 HIS A 24 36.905 21.525 -3.320 1.00 0.00 C ATOM 366 NE2 HIS A 24 35.608 21.324 -3.571 1.00 0.00 N ATOM 0 H HIS A 24 37.685 15.566 -2.827 1.00 0.00 H new ATOM 0 HA HIS A 24 38.247 18.098 -1.622 1.00 0.00 H new ATOM 0 HB2 HIS A 24 37.947 17.735 -4.077 1.00 0.00 H new ATOM 0 HB3 HIS A 24 36.280 17.266 -3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 24 34.534 19.426 -3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 24 37.355 22.499 -3.199 1.00 0.00 H new ATOM 0 HE2 HIS A 24 34.881 22.031 -3.680 1.00 0.00 H new TER 374 HIS A 24