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 Single : A 1 PHE N :NH3+ 135:sc= 0.0747 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= -0.116 (180deg=-0.72) USER MOD Single : A 11 HIS : no HD1:sc= -0.827 K(o=-0.83,f=-1.9!) USER MOD Single : A 17 HIS : no HD1:sc= -3.27! C(o=-3.3!,f=-2.9!) 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 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -3.17! C(o=-3.2!,f=-4.3!) USER MOD Single : A 24 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 55.260 11.091 7.915 1.00 0.00 N ATOM 2 CA PHE A 1 55.749 9.758 7.576 1.00 0.00 C ATOM 3 C PHE A 1 55.273 9.351 6.186 1.00 0.00 C ATOM 4 O PHE A 1 54.249 9.834 5.703 1.00 0.00 O ATOM 5 CB PHE A 1 55.254 8.742 8.608 1.00 0.00 C ATOM 6 CG PHE A 1 55.789 7.370 8.259 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.170 7.103 8.385 1.00 0.00 C ATOM 8 CD2 PHE A 1 54.914 6.353 7.809 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.677 5.826 8.061 1.00 0.00 C ATOM 10 CE2 PHE A 1 55.421 5.076 7.486 1.00 0.00 C ATOM 11 CZ PHE A 1 56.802 4.812 7.612 1.00 0.00 C ATOM 0 H1 PHE A 1 54.891 11.089 8.888 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.039 11.776 7.842 1.00 0.00 H new ATOM 0 H3 PHE A 1 54.500 11.360 7.258 1.00 0.00 H new ATOM 0 HA PHE A 1 56.839 9.778 7.582 1.00 0.00 H new ATOM 0 HB2 PHE A 1 55.584 9.030 9.606 1.00 0.00 H new ATOM 0 HB3 PHE A 1 54.164 8.726 8.625 1.00 0.00 H new ATOM 0 HD1 PHE A 1 57.839 7.877 8.730 1.00 0.00 H new ATOM 0 HD2 PHE A 1 53.857 6.554 7.713 1.00 0.00 H new ATOM 0 HE1 PHE A 1 58.734 5.624 8.156 1.00 0.00 H new ATOM 0 HE2 PHE A 1 54.752 4.301 7.142 1.00 0.00 H new ATOM 0 HZ PHE A 1 57.190 3.835 7.365 1.00 0.00 H new ATOM 23 N LEU A 2 56.024 8.460 5.547 1.00 0.00 N ATOM 24 CA LEU A 2 55.671 7.994 4.210 1.00 0.00 C ATOM 25 C LEU A 2 54.461 7.063 4.279 1.00 0.00 C ATOM 26 O LEU A 2 53.874 6.871 5.344 1.00 0.00 O ATOM 27 CB LEU A 2 56.866 7.257 3.580 1.00 0.00 C ATOM 28 CG LEU A 2 57.911 8.266 3.081 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.307 9.222 4.215 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.147 7.506 2.592 1.00 0.00 C ATOM 0 H LEU A 2 56.875 8.048 5.930 1.00 0.00 H new ATOM 0 HA LEU A 2 55.417 8.855 3.592 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.317 6.588 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.524 6.637 2.751 1.00 0.00 H new ATOM 0 HG LEU A 2 57.488 8.849 2.263 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.048 9.933 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.425 9.762 4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.729 8.651 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 2 59.893 8.216 2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 2 59.564 6.922 3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 2 58.865 6.838 1.778 1.00 0.00 H new ATOM 42 N GLY A 3 54.097 6.490 3.137 1.00 0.00 N ATOM 43 CA GLY A 3 52.962 5.586 3.079 1.00 0.00 C ATOM 44 C GLY A 3 52.679 5.122 1.664 1.00 0.00 C ATOM 45 O GLY A 3 51.741 4.362 1.425 1.00 0.00 O ATOM 0 H GLY A 3 54.570 6.636 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 3 53.155 4.720 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 3 52.080 6.085 3.480 1.00 0.00 H new ATOM 49 N ALA A 4 53.493 5.584 0.720 1.00 0.00 N ATOM 50 CA ALA A 4 53.320 5.208 -0.678 1.00 0.00 C ATOM 51 C ALA A 4 54.564 5.571 -1.484 1.00 0.00 C ATOM 52 O ALA A 4 55.603 5.910 -0.920 1.00 0.00 O ATOM 53 CB ALA A 4 52.104 5.918 -1.256 1.00 0.00 C ATOM 0 H ALA A 4 54.274 6.216 0.896 1.00 0.00 H new ATOM 0 HA ALA A 4 53.169 4.130 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.979 5.634 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 4 51.215 5.633 -0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 4 52.246 6.997 -1.188 1.00 0.00 H new ATOM 59 N LEU A 5 54.450 5.495 -2.808 1.00 0.00 N ATOM 60 CA LEU A 5 55.574 5.819 -3.683 1.00 0.00 C ATOM 61 C LEU A 5 55.779 7.330 -3.754 1.00 0.00 C ATOM 62 O LEU A 5 55.582 7.944 -4.803 1.00 0.00 O ATOM 63 CB LEU A 5 55.319 5.261 -5.090 1.00 0.00 C ATOM 64 CG LEU A 5 54.717 3.854 -4.995 1.00 0.00 C ATOM 65 CD1 LEU A 5 54.596 3.263 -6.403 1.00 0.00 C ATOM 66 CD2 LEU A 5 55.620 2.954 -4.138 1.00 0.00 C ATOM 0 H LEU A 5 53.599 5.215 -3.295 1.00 0.00 H new ATOM 0 HA LEU A 5 56.476 5.364 -3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.642 5.919 -5.634 1.00 0.00 H new ATOM 0 HB3 LEU A 5 56.252 5.229 -5.652 1.00 0.00 H new ATOM 0 HG LEU A 5 53.732 3.913 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 5 54.168 2.262 -6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 5 53.950 3.897 -7.010 1.00 0.00 H new ATOM 0 HD13 LEU A 5 55.584 3.208 -6.861 1.00 0.00 H new ATOM 0 HD21 LEU A 5 55.185 1.956 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 5 56.608 2.891 -4.593 1.00 0.00 H new ATOM 0 HD23 LEU A 5 55.708 3.375 -3.136 1.00 0.00 H new ATOM 78 N ILE A 6 56.176 7.925 -2.632 1.00 0.00 N ATOM 79 CA ILE A 6 56.404 9.366 -2.580 1.00 0.00 C ATOM 80 C ILE A 6 55.226 10.114 -3.149 1.00 0.00 C ATOM 81 O ILE A 6 54.085 9.817 -2.793 1.00 0.00 O ATOM 82 CB ILE A 6 57.710 9.768 -3.320 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.748 8.649 -3.147 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.267 11.084 -2.745 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.078 9.067 -3.782 1.00 0.00 C ATOM 0 H ILE A 6 56.345 7.436 -1.753 1.00 0.00 H new ATOM 0 HA ILE A 6 56.519 9.640 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 6 57.493 9.914 -4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.892 8.436 -2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.386 7.731 -3.611 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.182 11.353 -3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.529 11.877 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.485 10.955 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.809 8.268 -3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.930 9.258 -4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.443 9.973 -3.298 1.00 0.00 H new ATOM 97 N LYS A 7 55.491 11.203 -3.894 1.00 0.00 N ATOM 98 CA LYS A 7 54.386 12.079 -4.293 1.00 0.00 C ATOM 99 C LYS A 7 53.722 12.401 -2.963 1.00 0.00 C ATOM 100 O LYS A 7 52.518 12.615 -2.816 1.00 0.00 O ATOM 101 CB LYS A 7 53.417 11.383 -5.254 1.00 0.00 C ATOM 102 CG LYS A 7 54.200 10.757 -6.411 1.00 0.00 C ATOM 103 CD LYS A 7 53.252 9.926 -7.277 1.00 0.00 C ATOM 104 CE LYS A 7 54.008 9.396 -8.498 1.00 0.00 C ATOM 105 NZ LYS A 7 55.228 8.668 -8.048 1.00 0.00 N ATOM 0 H LYS A 7 56.417 11.485 -4.217 1.00 0.00 H new ATOM 0 HA LYS A 7 54.717 12.962 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 7 52.854 10.614 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.692 12.101 -5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.669 11.537 -7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.002 10.128 -6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.847 9.096 -6.698 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.406 10.535 -7.596 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.367 8.731 -9.076 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.285 10.221 -9.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.445 7.905 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.030 9.329 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.062 8.261 -7.105 1.00 0.00 H new ATOM 119 N GLY A 8 54.629 12.270 -2.005 1.00 0.00 N ATOM 120 CA GLY A 8 54.410 12.357 -0.600 1.00 0.00 C ATOM 121 C GLY A 8 53.045 11.842 -0.208 1.00 0.00 C ATOM 122 O GLY A 8 52.109 12.610 0.011 1.00 0.00 O ATOM 0 H GLY A 8 55.608 12.086 -2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.177 11.786 -0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.512 13.394 -0.281 1.00 0.00 H new ATOM 126 N ALA A 9 52.944 10.519 -0.144 1.00 0.00 N ATOM 127 CA ALA A 9 51.696 9.862 0.199 1.00 0.00 C ATOM 128 C ALA A 9 50.650 10.182 -0.857 1.00 0.00 C ATOM 129 O ALA A 9 49.744 10.971 -0.610 1.00 0.00 O ATOM 130 CB ALA A 9 51.222 10.313 1.575 1.00 0.00 C ATOM 0 H ALA A 9 53.718 9.881 -0.327 1.00 0.00 H new ATOM 0 HA ALA A 9 51.853 8.784 0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.285 9.812 1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.975 10.058 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.066 11.392 1.571 1.00 0.00 H new ATOM 136 N ILE A 10 50.809 9.574 -2.038 1.00 0.00 N ATOM 137 CA ILE A 10 49.895 9.793 -3.166 1.00 0.00 C ATOM 138 C ILE A 10 50.047 11.233 -3.676 1.00 0.00 C ATOM 139 O ILE A 10 50.565 11.459 -4.770 1.00 0.00 O ATOM 140 CB ILE A 10 48.400 9.473 -2.778 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.101 7.989 -3.060 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.408 10.348 -3.571 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.046 7.110 -2.236 1.00 0.00 C ATOM 0 H ILE A 10 51.567 8.922 -2.239 1.00 0.00 H new ATOM 0 HA ILE A 10 50.161 9.104 -3.968 1.00 0.00 H new ATOM 0 HB ILE A 10 48.276 9.691 -1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.065 7.762 -2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.225 7.778 -4.122 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.388 10.099 -3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.601 11.400 -3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.533 10.164 -4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.833 6.060 -2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.078 7.330 -2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.900 7.314 -1.175 1.00 0.00 H new ATOM 155 N HIS A 11 49.601 12.193 -2.880 1.00 0.00 N ATOM 156 CA HIS A 11 49.694 13.602 -3.250 1.00 0.00 C ATOM 157 C HIS A 11 49.641 14.445 -1.987 1.00 0.00 C ATOM 158 O HIS A 11 49.621 15.674 -2.039 1.00 0.00 O ATOM 159 CB HIS A 11 48.538 13.980 -4.182 1.00 0.00 C ATOM 160 CG HIS A 11 48.791 15.341 -4.777 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.296 16.502 -4.206 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.483 15.737 -5.895 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.693 17.532 -4.974 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.420 17.123 -6.017 1.00 0.00 N ATOM 0 H HIS A 11 49.170 12.024 -1.971 1.00 0.00 H new ATOM 0 HA HIS A 11 50.633 13.782 -3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.440 13.238 -4.975 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.598 13.983 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.997 15.075 -6.576 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.453 18.565 -4.772 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.839 17.701 -6.746 1.00 0.00 H new ATOM 172 N GLY A 12 49.619 13.754 -0.849 1.00 0.00 N ATOM 173 CA GLY A 12 49.566 14.406 0.454 1.00 0.00 C ATOM 174 C GLY A 12 48.162 14.411 1.020 1.00 0.00 C ATOM 175 O GLY A 12 47.700 15.421 1.553 1.00 0.00 O ATOM 0 H GLY A 12 49.637 12.735 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.235 13.893 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.926 15.431 0.363 1.00 0.00 H new ATOM 179 N GLY A 13 47.476 13.278 0.904 1.00 0.00 N ATOM 180 CA GLY A 13 46.120 13.165 1.407 1.00 0.00 C ATOM 181 C GLY A 13 45.254 14.323 0.957 1.00 0.00 C ATOM 182 O GLY A 13 44.879 15.179 1.758 1.00 0.00 O ATOM 0 H GLY A 13 47.839 12.431 0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.682 12.228 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.138 13.127 2.496 1.00 0.00 H new ATOM 186 N ARG A 14 44.938 14.349 -0.334 1.00 0.00 N ATOM 187 CA ARG A 14 44.110 15.414 -0.889 1.00 0.00 C ATOM 188 C ARG A 14 43.527 14.978 -2.230 1.00 0.00 C ATOM 189 O ARG A 14 42.553 15.556 -2.711 1.00 0.00 O ATOM 190 CB ARG A 14 44.951 16.688 -1.061 1.00 0.00 C ATOM 191 CG ARG A 14 44.124 17.811 -1.716 1.00 0.00 C ATOM 192 CD ARG A 14 42.833 18.071 -0.923 1.00 0.00 C ATOM 193 NE ARG A 14 42.354 19.454 -1.200 1.00 0.00 N ATOM 194 CZ ARG A 14 41.957 19.780 -2.400 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.632 18.849 -3.254 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.884 21.036 -2.744 1.00 0.00 N ATOM 0 H ARG A 14 45.241 13.649 -1.012 1.00 0.00 H new ATOM 0 HA ARG A 14 43.288 15.623 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.317 17.020 -0.090 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.826 16.471 -1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.717 18.724 -1.764 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.877 17.536 -2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.069 17.346 -1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.016 17.944 0.144 1.00 0.00 H new ATOM 0 HE ARG A 14 42.336 20.147 -0.452 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.688 17.867 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.322 19.103 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.137 21.763 -2.075 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.574 21.291 -3.682 1.00 0.00 H new ATOM 210 N PHE A 15 44.121 13.945 -2.824 1.00 0.00 N ATOM 211 CA PHE A 15 43.641 13.434 -4.106 1.00 0.00 C ATOM 212 C PHE A 15 42.129 13.234 -4.060 1.00 0.00 C ATOM 213 O PHE A 15 41.471 13.132 -5.095 1.00 0.00 O ATOM 214 CB PHE A 15 44.329 12.105 -4.432 1.00 0.00 C ATOM 215 CG PHE A 15 44.038 11.720 -5.868 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.124 10.682 -6.158 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.684 12.404 -6.922 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.857 10.329 -7.498 1.00 0.00 C ATOM 219 CE2 PHE A 15 44.418 12.050 -8.262 1.00 0.00 C ATOM 220 CZ PHE A 15 43.504 11.012 -8.550 1.00 0.00 C ATOM 0 H PHE A 15 44.927 13.450 -2.443 1.00 0.00 H new ATOM 0 HA PHE A 15 43.880 14.160 -4.883 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.405 12.194 -4.280 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.975 11.326 -3.757 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.629 10.158 -5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.382 13.198 -6.702 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.158 9.536 -7.718 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.913 12.573 -9.067 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.300 10.741 -9.575 1.00 0.00 H new ATOM 230 N ILE A 16 41.589 13.193 -2.842 1.00 0.00 N ATOM 231 CA ILE A 16 40.150 13.021 -2.636 1.00 0.00 C ATOM 232 C ILE A 16 39.715 13.793 -1.391 1.00 0.00 C ATOM 233 O ILE A 16 39.112 14.860 -1.497 1.00 0.00 O ATOM 234 CB ILE A 16 39.783 11.525 -2.471 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.559 10.699 -3.507 1.00 0.00 C ATOM 236 CG2 ILE A 16 38.276 11.337 -2.682 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.121 9.229 -3.452 1.00 0.00 C ATOM 0 H ILE A 16 42.128 13.277 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 16 39.631 13.407 -3.514 1.00 0.00 H new ATOM 0 HB ILE A 16 40.046 11.192 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.386 11.100 -4.506 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.629 10.774 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.021 10.284 -2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 16 37.729 11.926 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.005 11.667 -3.685 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.679 8.655 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.317 8.828 -2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.055 9.159 -3.667 1.00 0.00 H new ATOM 249 N HIS A 17 40.044 13.260 -0.213 1.00 0.00 N ATOM 250 CA HIS A 17 39.702 13.910 1.044 1.00 0.00 C ATOM 251 C HIS A 17 40.545 13.296 2.149 1.00 0.00 C ATOM 252 O HIS A 17 40.015 12.759 3.119 1.00 0.00 O ATOM 253 CB HIS A 17 38.213 13.715 1.365 1.00 0.00 C ATOM 254 CG HIS A 17 37.374 14.567 0.452 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.486 14.019 -0.461 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.275 15.929 0.301 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.899 15.037 -1.115 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.344 16.222 -0.690 1.00 0.00 N ATOM 0 H HIS A 17 40.547 12.379 -0.108 1.00 0.00 H new ATOM 0 HA HIS A 17 39.899 14.979 0.964 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.942 12.666 1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.019 13.981 2.404 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.834 16.660 0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.157 14.911 -1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.062 17.145 -1.021 1.00 0.00 H new ATOM 266 N GLY A 18 41.863 13.341 1.973 1.00 0.00 N ATOM 267 CA GLY A 18 42.756 12.748 2.941 1.00 0.00 C ATOM 268 C GLY A 18 42.542 11.271 2.993 1.00 0.00 C ATOM 269 O GLY A 18 42.205 10.705 4.011 1.00 0.00 O ATOM 0 H GLY A 18 42.324 13.779 1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.791 12.965 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.582 13.184 3.925 1.00 0.00 H new ATOM 273 N MET A 19 42.722 10.642 1.867 1.00 0.00 N ATOM 274 CA MET A 19 42.544 9.211 1.775 1.00 0.00 C ATOM 275 C MET A 19 41.353 8.708 2.507 1.00 0.00 C ATOM 276 O MET A 19 41.291 7.520 2.833 1.00 0.00 O ATOM 277 CB MET A 19 43.802 8.486 2.258 1.00 0.00 C ATOM 278 CG MET A 19 44.979 8.841 1.347 1.00 0.00 C ATOM 279 SD MET A 19 46.521 8.261 2.099 1.00 0.00 S ATOM 280 CE MET A 19 46.450 6.559 1.485 1.00 0.00 C ATOM 0 H MET A 19 42.993 11.094 0.994 1.00 0.00 H new ATOM 0 HA MET A 19 42.370 8.996 0.721 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.026 8.770 3.286 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.638 7.408 2.254 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.845 8.383 0.367 1.00 0.00 H new ATOM 0 HG3 MET A 19 45.020 9.919 1.192 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.323 6.009 1.836 1.00 0.00 H new ATOM 0 HE2 MET A 19 45.545 6.077 1.853 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.440 6.566 0.395 1.00 0.00 H new ATOM 290 N ILE A 20 40.438 9.609 2.852 1.00 0.00 N ATOM 291 CA ILE A 20 39.304 9.216 3.665 1.00 0.00 C ATOM 292 C ILE A 20 39.894 8.632 4.958 1.00 0.00 C ATOM 293 O ILE A 20 39.183 8.327 5.913 1.00 0.00 O ATOM 294 CB ILE A 20 38.394 8.175 2.954 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.551 8.887 1.884 1.00 0.00 C ATOM 296 CG2 ILE A 20 37.455 7.505 3.971 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.465 9.539 0.838 1.00 0.00 C ATOM 0 H ILE A 20 40.461 10.593 2.586 1.00 0.00 H new ATOM 0 HA ILE A 20 38.663 10.075 3.860 1.00 0.00 H new ATOM 0 HB ILE A 20 39.021 7.413 2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.884 8.173 1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.922 9.645 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.824 6.779 3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.047 6.998 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.828 8.263 4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.857 10.040 0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.113 10.268 1.325 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.075 8.773 0.360 1.00 0.00 H new ATOM 309 N GLN A 21 41.241 8.490 4.946 1.00 0.00 N ATOM 310 CA GLN A 21 41.992 7.948 6.081 1.00 0.00 C ATOM 311 C GLN A 21 42.866 9.034 6.695 1.00 0.00 C ATOM 312 O GLN A 21 42.955 9.142 7.919 1.00 0.00 O ATOM 313 CB GLN A 21 42.872 6.784 5.616 1.00 0.00 C ATOM 314 CG GLN A 21 43.429 6.042 6.833 1.00 0.00 C ATOM 315 CD GLN A 21 44.371 4.929 6.368 1.00 0.00 C ATOM 316 OE1 GLN A 21 45.505 5.184 6.017 1.00 0.00 O ATOM 317 NE2 GLN A 21 43.944 3.695 6.350 1.00 0.00 N ATOM 0 H GLN A 21 41.825 8.749 4.151 1.00 0.00 H new ATOM 0 HA GLN A 21 41.286 7.590 6.831 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.291 6.101 4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.690 7.157 4.999 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.962 6.736 7.482 1.00 0.00 H new ATOM 0 HG3 GLN A 21 42.613 5.620 7.420 1.00 0.00 H new ATOM 0 HE21 GLN A 21 42.991 3.481 6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 21 44.563 2.946 6.041 1.00 0.00 H new ATOM 326 N ASN A 22 43.480 9.869 5.849 1.00 0.00 N ATOM 327 CA ASN A 22 44.294 10.958 6.343 1.00 0.00 C ATOM 328 C ASN A 22 43.355 12.096 6.677 1.00 0.00 C ATOM 329 O ASN A 22 43.624 12.909 7.560 1.00 0.00 O ATOM 330 CB ASN A 22 45.304 11.392 5.274 1.00 0.00 C ATOM 331 CG ASN A 22 46.046 12.647 5.742 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.868 13.712 5.186 1.00 0.00 O ATOM 333 ND2 ASN A 22 46.875 12.565 6.745 1.00 0.00 N ATOM 0 H ASN A 22 43.423 9.804 4.833 1.00 0.00 H new ATOM 0 HA ASN A 22 44.859 10.654 7.224 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.015 10.588 5.084 1.00 0.00 H new ATOM 0 HB3 ASN A 22 44.790 11.592 4.334 1.00 0.00 H new ATOM 0 HD21 ASN A 22 47.374 13.396 7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 22 47.024 11.670 7.212 1.00 0.00 H new ATOM 340 N HIS A 23 42.238 12.137 5.948 1.00 0.00 N ATOM 341 CA HIS A 23 41.241 13.183 6.167 1.00 0.00 C ATOM 342 C HIS A 23 41.892 14.560 6.070 1.00 0.00 C ATOM 343 O HIS A 23 43.072 14.676 5.737 1.00 0.00 O ATOM 344 CB HIS A 23 40.595 13.017 7.546 1.00 0.00 C ATOM 345 CG HIS A 23 39.742 11.778 7.561 1.00 0.00 C ATOM 346 ND1 HIS A 23 38.544 11.697 6.868 1.00 0.00 N ATOM 347 CD2 HIS A 23 39.899 10.564 8.183 1.00 0.00 C ATOM 348 CE1 HIS A 23 38.031 10.474 7.088 1.00 0.00 C ATOM 349 NE2 HIS A 23 38.815 9.743 7.883 1.00 0.00 N ATOM 0 H HIS A 23 42.004 11.469 5.213 1.00 0.00 H new ATOM 0 HA HIS A 23 40.473 13.096 5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.366 12.949 8.313 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.988 13.891 7.781 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.735 10.288 8.809 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.097 10.125 6.672 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.655 8.788 8.202 1.00 0.00 H new ATOM 357 N HIS A 24 41.117 15.599 6.361 1.00 0.00 N ATOM 358 CA HIS A 24 41.632 16.962 6.301 1.00 0.00 C ATOM 359 C HIS A 24 42.715 17.172 7.356 1.00 0.00 C ATOM 360 O HIS A 24 42.498 16.921 8.541 1.00 0.00 O ATOM 361 CB HIS A 24 40.497 17.961 6.527 1.00 0.00 C ATOM 362 CG HIS A 24 39.415 17.727 5.510 1.00 0.00 C ATOM 363 ND1 HIS A 24 39.388 18.390 4.293 1.00 0.00 N ATOM 364 CD2 HIS A 24 38.314 16.906 5.515 1.00 0.00 C ATOM 365 CE1 HIS A 24 38.304 17.961 3.622 1.00 0.00 C ATOM 366 NE2 HIS A 24 37.615 17.056 4.321 1.00 0.00 N ATOM 0 H HIS A 24 40.138 15.525 6.638 1.00 0.00 H new ATOM 0 HA HIS A 24 42.065 17.123 5.314 1.00 0.00 H new ATOM 0 HB2 HIS A 24 40.095 17.849 7.534 1.00 0.00 H new ATOM 0 HB3 HIS A 24 40.874 18.981 6.445 1.00 0.00 H new ATOM 0 HD2 HIS A 24 38.034 16.245 6.322 1.00 0.00 H new ATOM 0 HE1 HIS A 24 38.025 18.307 2.638 1.00 0.00 H new ATOM 0 HE2 HIS A 24 36.759 16.577 4.040 1.00 0.00 H new TER 374 HIS A 24