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+ 141:sc= 1.26 (180deg=0.209) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.155 (180deg=-0.825) USER MOD Single : A 11 HIS : no HD1:sc= -0.435 K(o=-0.44,f=-0.95) USER MOD Single : A 17 HIS : no HD1:sc= -0.249 K(o=-0.25,f=-1.2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.694 X(o=-0.69,f=-0.34) USER MOD Single : A 23 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-3.1!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0783 X(o=-0.078,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 57.075 7.300 8.514 1.00 0.00 N ATOM 2 CA PHE A 1 57.129 6.110 7.672 1.00 0.00 C ATOM 3 C PHE A 1 56.462 6.376 6.325 1.00 0.00 C ATOM 4 O PHE A 1 55.301 6.027 6.116 1.00 0.00 O ATOM 5 CB PHE A 1 56.429 4.943 8.371 1.00 0.00 C ATOM 6 CG PHE A 1 57.005 4.770 9.757 1.00 0.00 C ATOM 7 CD1 PHE A 1 58.164 3.987 9.946 1.00 0.00 C ATOM 8 CD2 PHE A 1 56.386 5.392 10.865 1.00 0.00 C ATOM 9 CE1 PHE A 1 58.704 3.824 11.240 1.00 0.00 C ATOM 10 CE2 PHE A 1 56.927 5.229 12.159 1.00 0.00 C ATOM 11 CZ PHE A 1 58.086 4.446 12.347 1.00 0.00 C ATOM 0 H1 PHE A 1 56.888 7.021 9.498 1.00 0.00 H new ATOM 0 H2 PHE A 1 57.984 7.802 8.464 1.00 0.00 H new ATOM 0 H3 PHE A 1 56.314 7.926 8.181 1.00 0.00 H new ATOM 0 HA PHE A 1 58.175 5.855 7.502 1.00 0.00 H new ATOM 0 HB2 PHE A 1 55.357 5.131 8.432 1.00 0.00 H new ATOM 0 HB3 PHE A 1 56.560 4.028 7.794 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.638 3.512 9.100 1.00 0.00 H new ATOM 0 HD2 PHE A 1 55.499 5.992 10.722 1.00 0.00 H new ATOM 0 HE1 PHE A 1 59.590 3.223 11.383 1.00 0.00 H new ATOM 0 HE2 PHE A 1 56.453 5.704 13.006 1.00 0.00 H new ATOM 0 HZ PHE A 1 58.500 4.323 13.337 1.00 0.00 H new ATOM 23 N LEU A 2 57.208 6.999 5.415 1.00 0.00 N ATOM 24 CA LEU A 2 56.685 7.312 4.088 1.00 0.00 C ATOM 25 C LEU A 2 56.680 6.065 3.205 1.00 0.00 C ATOM 26 O LEU A 2 57.086 6.114 2.045 1.00 0.00 O ATOM 27 CB LEU A 2 57.541 8.403 3.432 1.00 0.00 C ATOM 28 CG LEU A 2 57.845 9.517 4.444 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.684 10.601 3.762 1.00 0.00 C ATOM 30 CD2 LEU A 2 56.533 10.130 4.958 1.00 0.00 C ATOM 0 H LEU A 2 58.171 7.295 5.571 1.00 0.00 H new ATOM 0 HA LEU A 2 55.661 7.670 4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.472 7.973 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.018 8.817 2.570 1.00 0.00 H new ATOM 0 HG LEU A 2 58.396 9.100 5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 2 58.903 11.395 4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 2 59.618 10.167 3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.129 11.014 2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 2 56.757 10.919 5.675 1.00 0.00 H new ATOM 0 HD22 LEU A 2 55.974 10.548 4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 2 55.936 9.358 5.443 1.00 0.00 H new ATOM 42 N GLY A 3 56.215 4.951 3.763 1.00 0.00 N ATOM 43 CA GLY A 3 56.162 3.707 3.017 1.00 0.00 C ATOM 44 C GLY A 3 55.492 3.883 1.669 1.00 0.00 C ATOM 45 O GLY A 3 55.808 3.177 0.711 1.00 0.00 O ATOM 0 H GLY A 3 55.873 4.888 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.173 3.327 2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.620 2.959 3.596 1.00 0.00 H new ATOM 49 N ALA A 4 54.564 4.832 1.593 1.00 0.00 N ATOM 50 CA ALA A 4 53.851 5.093 0.347 1.00 0.00 C ATOM 51 C ALA A 4 54.836 5.331 -0.793 1.00 0.00 C ATOM 52 O ALA A 4 56.029 5.528 -0.564 1.00 0.00 O ATOM 53 CB ALA A 4 52.948 6.306 0.515 1.00 0.00 C ATOM 0 H ALA A 4 54.289 5.429 2.373 1.00 0.00 H new ATOM 0 HA ALA A 4 53.243 4.222 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.418 6.497 -0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 4 52.227 6.115 1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.552 7.176 0.774 1.00 0.00 H new ATOM 59 N LEU A 5 54.327 5.309 -2.023 1.00 0.00 N ATOM 60 CA LEU A 5 55.168 5.522 -3.197 1.00 0.00 C ATOM 61 C LEU A 5 55.475 7.009 -3.375 1.00 0.00 C ATOM 62 O LEU A 5 55.379 7.545 -4.479 1.00 0.00 O ATOM 63 CB LEU A 5 54.455 4.983 -4.450 1.00 0.00 C ATOM 64 CG LEU A 5 55.458 4.814 -5.621 1.00 0.00 C ATOM 65 CD1 LEU A 5 56.177 3.458 -5.531 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.711 4.882 -6.959 1.00 0.00 C ATOM 0 H LEU A 5 53.342 5.147 -2.231 1.00 0.00 H new ATOM 0 HA LEU A 5 56.108 4.988 -3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.987 4.025 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.658 5.666 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 5 56.192 5.617 -5.556 1.00 0.00 H new ATOM 0 HD11 LEU A 5 56.876 3.361 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 5 56.723 3.397 -4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 5 55.443 2.653 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 5 55.420 4.763 -7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 5 53.969 4.085 -7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.212 5.847 -7.049 1.00 0.00 H new ATOM 78 N ILE A 6 55.841 7.671 -2.280 1.00 0.00 N ATOM 79 CA ILE A 6 56.160 9.097 -2.330 1.00 0.00 C ATOM 80 C ILE A 6 55.081 9.865 -3.052 1.00 0.00 C ATOM 81 O ILE A 6 53.902 9.692 -2.742 1.00 0.00 O ATOM 82 CB ILE A 6 57.540 9.353 -2.994 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.494 8.202 -2.635 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.133 10.687 -2.503 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.884 8.476 -3.220 1.00 0.00 C ATOM 0 H ILE A 6 55.924 7.249 -1.355 1.00 0.00 H new ATOM 0 HA ILE A 6 56.213 9.453 -1.301 1.00 0.00 H new ATOM 0 HB ILE A 6 57.411 9.405 -4.075 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.560 8.097 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.105 7.261 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.100 10.852 -2.978 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.458 11.503 -2.762 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.261 10.652 -1.421 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.555 7.657 -2.962 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.812 8.559 -4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.274 9.408 -2.810 1.00 0.00 H new ATOM 97 N LYS A 7 55.476 10.846 -3.888 1.00 0.00 N ATOM 98 CA LYS A 7 54.473 11.755 -4.450 1.00 0.00 C ATOM 99 C LYS A 7 53.750 12.253 -3.207 1.00 0.00 C ATOM 100 O LYS A 7 52.558 12.554 -3.165 1.00 0.00 O ATOM 101 CB LYS A 7 53.523 11.041 -5.416 1.00 0.00 C ATOM 102 CG LYS A 7 54.288 10.641 -6.679 1.00 0.00 C ATOM 103 CD LYS A 7 53.312 10.080 -7.714 1.00 0.00 C ATOM 104 CE LYS A 7 54.046 9.848 -9.036 1.00 0.00 C ATOM 105 NZ LYS A 7 54.514 11.154 -9.580 1.00 0.00 N ATOM 0 H LYS A 7 56.439 11.021 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 7 54.906 12.555 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.099 10.157 -4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.690 11.695 -5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.811 11.505 -7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.045 9.895 -6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.883 9.144 -7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.484 10.774 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.894 9.181 -8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.384 9.360 -9.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.603 11.087 -10.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.827 11.897 -9.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.439 11.391 -9.167 1.00 0.00 H new ATOM 119 N GLY A 8 54.586 12.166 -2.178 1.00 0.00 N ATOM 120 CA GLY A 8 54.283 12.410 -0.808 1.00 0.00 C ATOM 121 C GLY A 8 52.866 12.022 -0.453 1.00 0.00 C ATOM 122 O GLY A 8 51.945 12.836 -0.514 1.00 0.00 O ATOM 0 H GLY A 8 55.562 11.902 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.978 11.852 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.433 13.467 -0.588 1.00 0.00 H new ATOM 126 N ALA A 9 52.705 10.757 -0.084 1.00 0.00 N ATOM 127 CA ALA A 9 51.404 10.223 0.284 1.00 0.00 C ATOM 128 C ALA A 9 50.434 10.314 -0.891 1.00 0.00 C ATOM 129 O ALA A 9 49.322 10.822 -0.753 1.00 0.00 O ATOM 130 CB ALA A 9 50.849 10.978 1.484 1.00 0.00 C ATOM 0 H ALA A 9 53.466 10.080 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 9 51.524 9.173 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.874 10.570 1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.531 10.872 2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.744 12.034 1.233 1.00 0.00 H new ATOM 136 N ILE A 10 50.870 9.808 -2.043 1.00 0.00 N ATOM 137 CA ILE A 10 50.055 9.819 -3.259 1.00 0.00 C ATOM 138 C ILE A 10 50.022 11.233 -3.860 1.00 0.00 C ATOM 139 O ILE A 10 50.118 11.401 -5.075 1.00 0.00 O ATOM 140 CB ILE A 10 48.595 9.266 -2.982 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.273 8.117 -3.965 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.519 10.359 -3.127 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.901 7.490 -3.643 1.00 0.00 C ATOM 0 H ILE A 10 51.789 9.382 -2.161 1.00 0.00 H new ATOM 0 HA ILE A 10 50.512 9.150 -3.988 1.00 0.00 H new ATOM 0 HB ILE A 10 48.579 8.908 -1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.274 8.496 -4.987 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.049 7.354 -3.907 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.537 9.931 -2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.717 11.161 -2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.541 10.759 -4.141 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.695 6.684 -4.347 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.912 7.092 -2.628 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.125 8.251 -3.726 1.00 0.00 H new ATOM 155 N HIS A 11 49.889 12.239 -3.000 1.00 0.00 N ATOM 156 CA HIS A 11 49.844 13.625 -3.452 1.00 0.00 C ATOM 157 C HIS A 11 49.881 14.567 -2.255 1.00 0.00 C ATOM 158 O HIS A 11 49.936 15.787 -2.411 1.00 0.00 O ATOM 159 CB HIS A 11 48.567 13.871 -4.259 1.00 0.00 C ATOM 160 CG HIS A 11 48.569 15.278 -4.787 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.823 16.288 -4.203 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.223 15.858 -5.847 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.040 17.414 -4.909 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.886 17.207 -5.921 1.00 0.00 N ATOM 0 H HIS A 11 49.811 12.121 -1.990 1.00 0.00 H new ATOM 0 HA HIS A 11 50.711 13.816 -4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.504 13.162 -5.084 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.691 13.708 -3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.895 15.346 -6.520 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.585 18.368 -4.684 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.215 17.891 -6.603 1.00 0.00 H new ATOM 172 N GLY A 12 49.847 13.984 -1.054 1.00 0.00 N ATOM 173 CA GLY A 12 49.873 14.753 0.188 1.00 0.00 C ATOM 174 C GLY A 12 48.678 14.429 1.060 1.00 0.00 C ATOM 175 O GLY A 12 48.159 15.293 1.767 1.00 0.00 O ATOM 0 H GLY A 12 49.801 12.974 -0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.792 14.538 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.880 15.819 -0.041 1.00 0.00 H new ATOM 179 N GLY A 13 48.236 13.176 1.004 1.00 0.00 N ATOM 180 CA GLY A 13 47.094 12.750 1.789 1.00 0.00 C ATOM 181 C GLY A 13 45.861 13.569 1.467 1.00 0.00 C ATOM 182 O GLY A 13 45.402 14.365 2.286 1.00 0.00 O ATOM 0 H GLY A 13 48.652 12.446 0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.892 11.696 1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.326 12.842 2.850 1.00 0.00 H new ATOM 186 N ARG A 14 45.324 13.375 0.264 1.00 0.00 N ATOM 187 CA ARG A 14 44.135 14.113 -0.165 1.00 0.00 C ATOM 188 C ARG A 14 43.408 13.348 -1.268 1.00 0.00 C ATOM 189 O ARG A 14 42.254 12.954 -1.104 1.00 0.00 O ATOM 190 CB ARG A 14 44.548 15.508 -0.668 1.00 0.00 C ATOM 191 CG ARG A 14 43.347 16.470 -0.647 1.00 0.00 C ATOM 192 CD ARG A 14 42.260 16.008 -1.631 1.00 0.00 C ATOM 193 NE ARG A 14 41.434 17.180 -2.035 1.00 0.00 N ATOM 194 CZ ARG A 14 40.463 17.030 -2.895 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.795 15.910 -2.936 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.162 18.001 -3.713 1.00 0.00 N ATOM 0 H ARG A 14 45.689 12.719 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 14 43.458 14.224 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.348 15.904 -0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.943 15.433 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.934 16.521 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.676 17.476 -0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.718 15.551 -2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.632 15.248 -1.167 1.00 0.00 H new ATOM 0 HE ARG A 14 41.627 18.100 -1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.031 15.152 -2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.036 15.793 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.685 18.876 -3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.404 17.885 -4.385 1.00 0.00 H new ATOM 210 N PHE A 15 44.089 13.137 -2.390 1.00 0.00 N ATOM 211 CA PHE A 15 43.488 12.412 -3.503 1.00 0.00 C ATOM 212 C PHE A 15 43.009 11.044 -3.034 1.00 0.00 C ATOM 213 O PHE A 15 43.777 10.082 -3.022 1.00 0.00 O ATOM 214 CB PHE A 15 44.505 12.248 -4.633 1.00 0.00 C ATOM 215 CG PHE A 15 43.822 11.672 -5.854 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.022 12.503 -6.669 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.984 10.307 -6.183 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.384 11.969 -7.811 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.345 9.774 -7.323 1.00 0.00 C ATOM 220 CZ PHE A 15 42.546 10.605 -8.137 1.00 0.00 C ATOM 0 H PHE A 15 45.045 13.453 -2.552 1.00 0.00 H new ATOM 0 HA PHE A 15 42.635 12.980 -3.874 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.952 13.212 -4.875 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.315 11.592 -4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.898 13.546 -6.419 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.597 9.671 -5.562 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.772 12.604 -8.435 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.467 8.730 -7.572 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.058 10.197 -9.010 1.00 0.00 H new ATOM 230 N ILE A 16 41.737 10.975 -2.632 1.00 0.00 N ATOM 231 CA ILE A 16 41.135 9.731 -2.138 1.00 0.00 C ATOM 232 C ILE A 16 42.144 8.915 -1.319 1.00 0.00 C ATOM 233 O ILE A 16 42.603 7.852 -1.729 1.00 0.00 O ATOM 234 CB ILE A 16 40.546 8.886 -3.303 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.084 7.491 -2.791 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.582 8.723 -4.426 1.00 0.00 C ATOM 237 CD1 ILE A 16 38.895 6.985 -3.622 1.00 0.00 C ATOM 0 H ILE A 16 41.100 11.771 -2.639 1.00 0.00 H new ATOM 0 HA ILE A 16 40.311 10.003 -1.478 1.00 0.00 H new ATOM 0 HB ILE A 16 39.679 9.413 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.909 6.781 -2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.800 7.557 -1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.153 8.129 -5.233 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.863 9.705 -4.807 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.466 8.219 -4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 16 38.582 6.008 -3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 16 38.066 7.688 -3.536 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.192 6.900 -4.667 1.00 0.00 H new ATOM 249 N HIS A 17 42.483 9.442 -0.147 1.00 0.00 N ATOM 250 CA HIS A 17 43.433 8.784 0.742 1.00 0.00 C ATOM 251 C HIS A 17 43.482 9.510 2.081 1.00 0.00 C ATOM 252 O HIS A 17 43.945 8.963 3.082 1.00 0.00 O ATOM 253 CB HIS A 17 44.827 8.776 0.111 1.00 0.00 C ATOM 254 CG HIS A 17 45.775 8.026 1.005 1.00 0.00 C ATOM 255 ND1 HIS A 17 46.527 8.659 1.981 1.00 0.00 N ATOM 256 CD2 HIS A 17 46.104 6.694 1.082 1.00 0.00 C ATOM 257 CE1 HIS A 17 47.264 7.718 2.599 1.00 0.00 C ATOM 258 NE2 HIS A 17 47.045 6.503 2.090 1.00 0.00 N ATOM 0 H HIS A 17 42.114 10.323 0.209 1.00 0.00 H new ATOM 0 HA HIS A 17 43.108 7.756 0.902 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.790 8.308 -0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 17 45.178 9.798 -0.035 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.695 5.915 0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 17 47.950 7.921 3.409 1.00 0.00 H new ATOM 0 HE2 HIS A 17 47.475 5.624 2.378 1.00 0.00 H new ATOM 266 N GLY A 18 42.994 10.749 2.088 1.00 0.00 N ATOM 267 CA GLY A 18 42.973 11.555 3.298 1.00 0.00 C ATOM 268 C GLY A 18 41.976 12.694 3.186 1.00 0.00 C ATOM 269 O GLY A 18 42.327 13.857 3.391 1.00 0.00 O ATOM 0 H GLY A 18 42.608 11.213 1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.716 10.927 4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.968 11.958 3.486 1.00 0.00 H new ATOM 273 N MET A 19 40.734 12.340 2.847 1.00 0.00 N ATOM 274 CA MET A 19 39.638 13.311 2.677 1.00 0.00 C ATOM 275 C MET A 19 38.366 12.553 2.381 1.00 0.00 C ATOM 276 O MET A 19 37.457 12.493 3.198 1.00 0.00 O ATOM 277 CB MET A 19 39.971 14.177 1.533 1.00 0.00 C ATOM 278 CG MET A 19 38.913 15.267 1.346 1.00 0.00 C ATOM 279 SD MET A 19 39.429 16.388 0.022 1.00 0.00 S ATOM 280 CE MET A 19 37.907 17.364 -0.057 1.00 0.00 C ATOM 0 H MET A 19 40.455 11.373 2.681 1.00 0.00 H new ATOM 0 HA MET A 19 39.505 13.912 3.577 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.947 14.636 1.691 1.00 0.00 H new ATOM 0 HB3 MET A 19 40.044 13.576 0.626 1.00 0.00 H new ATOM 0 HG2 MET A 19 37.951 14.817 1.101 1.00 0.00 H new ATOM 0 HG3 MET A 19 38.779 15.821 2.275 1.00 0.00 H new ATOM 0 HE1 MET A 19 38.006 18.131 -0.825 1.00 0.00 H new ATOM 0 HE2 MET A 19 37.069 16.712 -0.302 1.00 0.00 H new ATOM 0 HE3 MET A 19 37.728 17.838 0.908 1.00 0.00 H new ATOM 290 N ILE A 20 38.365 11.841 1.256 1.00 0.00 N ATOM 291 CA ILE A 20 37.251 10.957 0.986 1.00 0.00 C ATOM 292 C ILE A 20 37.353 9.904 2.082 1.00 0.00 C ATOM 293 O ILE A 20 36.460 9.086 2.308 1.00 0.00 O ATOM 294 CB ILE A 20 37.356 10.301 -0.407 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.593 11.386 -1.490 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.073 9.508 -0.701 1.00 0.00 C ATOM 297 CD1 ILE A 20 36.717 12.629 -1.245 1.00 0.00 C ATOM 0 H ILE A 20 39.096 11.860 0.545 1.00 0.00 H new ATOM 0 HA ILE A 20 36.300 11.489 0.982 1.00 0.00 H new ATOM 0 HB ILE A 20 38.202 9.614 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.644 11.675 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.373 10.973 -2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.149 9.045 -1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.943 8.734 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.216 10.182 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.909 13.368 -2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.665 12.343 -1.268 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.956 13.056 -0.271 1.00 0.00 H new ATOM 309 N GLN A 21 38.485 10.032 2.800 1.00 0.00 N ATOM 310 CA GLN A 21 38.831 9.235 3.937 1.00 0.00 C ATOM 311 C GLN A 21 39.011 10.180 5.131 1.00 0.00 C ATOM 312 O GLN A 21 38.831 9.748 6.270 1.00 0.00 O ATOM 313 CB GLN A 21 40.132 8.472 3.674 1.00 0.00 C ATOM 314 CG GLN A 21 40.381 7.476 4.808 1.00 0.00 C ATOM 315 CD GLN A 21 41.735 6.796 4.602 1.00 0.00 C ATOM 316 OE1 GLN A 21 42.240 6.724 3.400 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 42.342 6.325 5.544 1.00 0.00 N flip ATOM 0 H GLN A 21 39.196 10.728 2.575 1.00 0.00 H new ATOM 0 HA GLN A 21 38.047 8.505 4.140 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.071 7.946 2.721 1.00 0.00 H new ATOM 0 HB3 GLN A 21 40.966 9.170 3.600 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.363 7.991 5.769 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.587 6.730 4.831 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.949 6.381 6.483 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.245 5.874 5.395 1.00 0.00 H new ATOM 326 N ASN A 22 39.360 11.492 4.888 1.00 0.00 N ATOM 327 CA ASN A 22 39.530 12.434 6.031 1.00 0.00 C ATOM 328 C ASN A 22 38.519 13.584 5.979 1.00 0.00 C ATOM 329 O ASN A 22 38.794 14.678 6.472 1.00 0.00 O ATOM 330 CB ASN A 22 40.958 13.013 6.055 1.00 0.00 C ATOM 331 CG ASN A 22 41.293 13.530 7.460 1.00 0.00 C ATOM 332 OD1 ASN A 22 40.980 14.654 7.797 1.00 0.00 O ATOM 333 ND2 ASN A 22 41.920 12.749 8.297 1.00 0.00 N ATOM 0 H ASN A 22 39.519 11.893 3.964 1.00 0.00 H new ATOM 0 HA ASN A 22 39.353 11.861 6.941 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.675 12.246 5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.043 13.823 5.331 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.147 13.083 9.234 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.183 11.805 8.014 1.00 0.00 H new ATOM 340 N HIS A 23 37.356 13.338 5.387 1.00 0.00 N ATOM 341 CA HIS A 23 36.327 14.370 5.288 1.00 0.00 C ATOM 342 C HIS A 23 36.086 15.023 6.651 1.00 0.00 C ATOM 343 O HIS A 23 36.745 16.002 7.003 1.00 0.00 O ATOM 344 CB HIS A 23 35.026 13.757 4.759 1.00 0.00 C ATOM 345 CG HIS A 23 33.952 14.812 4.705 1.00 0.00 C ATOM 346 ND1 HIS A 23 33.012 14.965 5.712 1.00 0.00 N ATOM 347 CD2 HIS A 23 33.659 15.774 3.770 1.00 0.00 C ATOM 348 CE1 HIS A 23 32.206 15.983 5.365 1.00 0.00 C ATOM 349 NE2 HIS A 23 32.555 16.512 4.189 1.00 0.00 N ATOM 0 H HIS A 23 37.102 12.442 4.971 1.00 0.00 H new ATOM 0 HA HIS A 23 36.668 15.139 4.595 1.00 0.00 H new ATOM 0 HB2 HIS A 23 35.188 13.338 3.766 1.00 0.00 H new ATOM 0 HB3 HIS A 23 34.711 12.936 5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 23 34.202 15.934 2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 23 31.377 16.331 5.964 1.00 0.00 H new ATOM 0 HE2 HIS A 23 32.109 17.289 3.703 1.00 0.00 H new ATOM 357 N HIS A 24 35.142 14.477 7.412 1.00 0.00 N ATOM 358 CA HIS A 24 34.831 15.020 8.730 1.00 0.00 C ATOM 359 C HIS A 24 35.979 14.757 9.701 1.00 0.00 C ATOM 360 O HIS A 24 36.261 15.574 10.578 1.00 0.00 O ATOM 361 CB HIS A 24 33.547 14.387 9.268 1.00 0.00 C ATOM 362 CG HIS A 24 33.220 14.979 10.612 1.00 0.00 C ATOM 363 ND1 HIS A 24 32.459 16.130 10.748 1.00 0.00 N ATOM 364 CD2 HIS A 24 33.543 14.591 11.889 1.00 0.00 C ATOM 365 CE1 HIS A 24 32.352 16.393 12.063 1.00 0.00 C ATOM 366 NE2 HIS A 24 32.995 15.486 12.803 1.00 0.00 N ATOM 0 H HIS A 24 34.584 13.667 7.142 1.00 0.00 H new ATOM 0 HA HIS A 24 34.690 16.097 8.635 1.00 0.00 H new ATOM 0 HB2 HIS A 24 32.725 14.560 8.573 1.00 0.00 H new ATOM 0 HB3 HIS A 24 33.670 13.307 9.355 1.00 0.00 H new ATOM 0 HD2 HIS A 24 34.133 13.723 12.145 1.00 0.00 H new ATOM 0 HE1 HIS A 24 31.812 17.235 12.471 1.00 0.00 H new ATOM 0 HE2 HIS A 24 33.069 15.456 13.820 1.00 0.00 H new TER 374 HIS A 24