USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 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 Set 1.1: A 17 HIS : no HD1:sc= -1.61! C(o=-1.6!,f=-4.5!) USER MOD Set 1.2: A 23 HIS :FLIP no HD1:sc=-0.00132 F(o=-2.2,f=-1.6) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.141) USER MOD Single : A 11 HIS : no HD1:sc= -0.721 X(o=-0.72,f=-0.72) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.363 (180deg=-0.871) USER MOD Single : A 21 GLN : amide:sc= -0.183 X(o=-0.18,f=-0.21) USER MOD Single : A 22 ASN : amide:sc= -0.733 K(o=-0.73,f=-2.2) USER MOD Single : A 24 HIS : no HE2:sc= -0.281 K(o=-0.28,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 58.498 -2.914 -4.903 1.00 0.00 N ATOM 2 CA PHE A 1 58.056 -2.153 -6.067 1.00 0.00 C ATOM 3 C PHE A 1 57.335 -0.881 -5.632 1.00 0.00 C ATOM 4 O PHE A 1 56.385 -0.931 -4.850 1.00 0.00 O ATOM 5 CB PHE A 1 57.119 -3.006 -6.924 1.00 0.00 C ATOM 6 CG PHE A 1 56.756 -2.247 -8.181 1.00 0.00 C ATOM 7 CD1 PHE A 1 57.609 -2.297 -9.304 1.00 0.00 C ATOM 8 CD2 PHE A 1 55.566 -1.490 -8.231 1.00 0.00 C ATOM 9 CE1 PHE A 1 57.274 -1.589 -10.479 1.00 0.00 C ATOM 10 CE2 PHE A 1 55.229 -0.782 -9.407 1.00 0.00 C ATOM 11 CZ PHE A 1 56.083 -0.833 -10.530 1.00 0.00 C ATOM 0 H1 PHE A 1 58.987 -3.777 -5.217 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.149 -2.334 -4.336 1.00 0.00 H new ATOM 0 H3 PHE A 1 57.674 -3.174 -4.325 1.00 0.00 H new ATOM 0 HA PHE A 1 58.933 -1.878 -6.653 1.00 0.00 H new ATOM 0 HB2 PHE A 1 57.602 -3.949 -7.182 1.00 0.00 H new ATOM 0 HB3 PHE A 1 56.218 -3.253 -6.362 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.519 -2.877 -9.265 1.00 0.00 H new ATOM 0 HD2 PHE A 1 54.913 -1.452 -7.371 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.928 -1.626 -11.338 1.00 0.00 H new ATOM 0 HE2 PHE A 1 54.319 -0.202 -9.446 1.00 0.00 H new ATOM 0 HZ PHE A 1 55.825 -0.293 -11.429 1.00 0.00 H new ATOM 23 N LEU A 2 57.792 0.260 -6.146 1.00 0.00 N ATOM 24 CA LEU A 2 57.187 1.550 -5.809 1.00 0.00 C ATOM 25 C LEU A 2 56.031 1.853 -6.762 1.00 0.00 C ATOM 26 O LEU A 2 55.961 1.308 -7.864 1.00 0.00 O ATOM 27 CB LEU A 2 58.248 2.670 -5.893 1.00 0.00 C ATOM 28 CG LEU A 2 59.171 2.458 -7.130 1.00 0.00 C ATOM 29 CD1 LEU A 2 59.604 3.815 -7.705 1.00 0.00 C ATOM 30 CD2 LEU A 2 60.429 1.665 -6.730 1.00 0.00 C ATOM 0 H LEU A 2 58.576 0.319 -6.795 1.00 0.00 H new ATOM 0 HA LEU A 2 56.802 1.503 -4.791 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.756 3.640 -5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.847 2.680 -4.983 1.00 0.00 H new ATOM 0 HG LEU A 2 58.611 1.900 -7.881 1.00 0.00 H new ATOM 0 HD11 LEU A 2 60.249 3.655 -8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 2 58.722 4.379 -8.010 1.00 0.00 H new ATOM 0 HD13 LEU A 2 60.148 4.375 -6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 2 61.064 1.525 -7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 2 60.979 2.216 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 2 60.136 0.692 -6.335 1.00 0.00 H new ATOM 42 N GLY A 3 55.127 2.726 -6.328 1.00 0.00 N ATOM 43 CA GLY A 3 53.984 3.094 -7.143 1.00 0.00 C ATOM 44 C GLY A 3 53.115 4.132 -6.459 1.00 0.00 C ATOM 45 O GLY A 3 52.165 4.647 -7.047 1.00 0.00 O ATOM 0 H GLY A 3 55.167 3.188 -5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.331 3.484 -8.100 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.389 2.206 -7.357 1.00 0.00 H new ATOM 49 N ALA A 4 53.446 4.437 -5.209 1.00 0.00 N ATOM 50 CA ALA A 4 52.689 5.421 -4.444 1.00 0.00 C ATOM 51 C ALA A 4 53.412 5.748 -3.141 1.00 0.00 C ATOM 52 O ALA A 4 52.869 6.428 -2.271 1.00 0.00 O ATOM 53 CB ALA A 4 51.298 4.883 -4.144 1.00 0.00 C ATOM 0 H ALA A 4 54.229 4.020 -4.706 1.00 0.00 H new ATOM 0 HA ALA A 4 52.601 6.333 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 4 50.737 5.623 -3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 4 50.778 4.677 -5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 4 51.381 3.963 -3.565 1.00 0.00 H new ATOM 59 N LEU A 5 54.639 5.255 -3.019 1.00 0.00 N ATOM 60 CA LEU A 5 55.437 5.493 -1.821 1.00 0.00 C ATOM 61 C LEU A 5 55.749 6.987 -1.685 1.00 0.00 C ATOM 62 O LEU A 5 55.762 7.532 -0.581 1.00 0.00 O ATOM 63 CB LEU A 5 56.741 4.665 -1.907 1.00 0.00 C ATOM 64 CG LEU A 5 57.175 4.167 -0.517 1.00 0.00 C ATOM 65 CD1 LEU A 5 58.483 3.380 -0.651 1.00 0.00 C ATOM 66 CD2 LEU A 5 57.382 5.360 0.429 1.00 0.00 C ATOM 0 H LEU A 5 55.102 4.690 -3.731 1.00 0.00 H new ATOM 0 HA LEU A 5 54.877 5.183 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 5 56.592 3.814 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 5 57.534 5.274 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 5 56.399 3.522 -0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 5 58.796 3.024 0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 5 58.329 2.528 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 5 59.256 4.027 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 5 57.689 4.997 1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 5 58.155 6.014 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 5 56.449 5.916 0.523 1.00 0.00 H new ATOM 78 N ILE A 6 55.995 7.642 -2.822 1.00 0.00 N ATOM 79 CA ILE A 6 56.308 9.078 -2.841 1.00 0.00 C ATOM 80 C ILE A 6 55.174 9.857 -3.451 1.00 0.00 C ATOM 81 O ILE A 6 54.015 9.622 -3.105 1.00 0.00 O ATOM 82 CB ILE A 6 57.631 9.366 -3.603 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.600 8.194 -3.384 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.273 10.672 -3.089 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.948 8.501 -4.043 1.00 0.00 C ATOM 0 H ILE A 6 55.984 7.203 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 6 56.442 9.399 -1.808 1.00 0.00 H new ATOM 0 HB ILE A 6 57.416 9.478 -4.666 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.738 8.020 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.180 7.280 -3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.199 10.861 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.585 11.502 -3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.489 10.577 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.630 7.666 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.804 8.653 -5.113 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.371 9.404 -3.602 1.00 0.00 H new ATOM 97 N LYS A 7 55.498 10.910 -4.225 1.00 0.00 N ATOM 98 CA LYS A 7 54.441 11.822 -4.667 1.00 0.00 C ATOM 99 C LYS A 7 53.771 12.207 -3.356 1.00 0.00 C ATOM 100 O LYS A 7 52.573 12.459 -3.232 1.00 0.00 O ATOM 101 CB LYS A 7 53.458 11.144 -5.627 1.00 0.00 C ATOM 102 CG LYS A 7 54.233 10.412 -6.724 1.00 0.00 C ATOM 103 CD LYS A 7 53.250 9.862 -7.760 1.00 0.00 C ATOM 104 CE LYS A 7 53.986 8.926 -8.722 1.00 0.00 C ATOM 105 NZ LYS A 7 54.968 9.709 -9.524 1.00 0.00 N ATOM 0 H LYS A 7 56.440 11.140 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 7 54.819 12.675 -5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 7 52.828 10.441 -5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.796 11.888 -6.070 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.939 11.092 -7.201 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.816 9.599 -6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.443 9.325 -7.261 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.793 10.682 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.499 8.143 -8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.273 8.432 -9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.345 9.114 -10.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.497 10.541 -9.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.748 10.019 -8.911 1.00 0.00 H new ATOM 119 N GLY A 8 54.661 12.078 -2.379 1.00 0.00 N ATOM 120 CA GLY A 8 54.414 12.212 -0.980 1.00 0.00 C ATOM 121 C GLY A 8 53.024 11.750 -0.604 1.00 0.00 C ATOM 122 O GLY A 8 52.126 12.555 -0.362 1.00 0.00 O ATOM 0 H GLY A 8 55.638 11.862 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.151 11.633 -0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.541 13.254 -0.687 1.00 0.00 H new ATOM 126 N ALA A 9 52.855 10.431 -0.580 1.00 0.00 N ATOM 127 CA ALA A 9 51.575 9.829 -0.259 1.00 0.00 C ATOM 128 C ALA A 9 50.545 10.260 -1.289 1.00 0.00 C ATOM 129 O ALA A 9 49.654 11.044 -0.981 1.00 0.00 O ATOM 130 CB ALA A 9 51.134 10.244 1.140 1.00 0.00 C ATOM 0 H ALA A 9 53.596 9.760 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 9 51.670 8.743 -0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.172 9.786 1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.875 9.915 1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.039 11.329 1.185 1.00 0.00 H new ATOM 136 N ILE A 10 50.702 9.755 -2.519 1.00 0.00 N ATOM 137 CA ILE A 10 49.802 10.101 -3.628 1.00 0.00 C ATOM 138 C ILE A 10 49.991 11.581 -3.992 1.00 0.00 C ATOM 139 O ILE A 10 50.533 11.901 -5.050 1.00 0.00 O ATOM 140 CB ILE A 10 48.293 9.770 -3.284 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.965 8.313 -3.731 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.332 10.759 -3.982 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.820 7.723 -2.888 1.00 0.00 C ATOM 0 H ILE A 10 51.445 9.104 -2.772 1.00 0.00 H new ATOM 0 HA ILE A 10 50.059 9.490 -4.493 1.00 0.00 H new ATOM 0 HB ILE A 10 48.156 9.866 -2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.687 8.306 -4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.853 7.689 -3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.303 10.507 -3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.550 11.774 -3.650 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.465 10.694 -5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.611 6.706 -3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.111 7.709 -1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 45.926 8.335 -3.009 1.00 0.00 H new ATOM 155 N HIS A 11 49.550 12.467 -3.112 1.00 0.00 N ATOM 156 CA HIS A 11 49.675 13.904 -3.335 1.00 0.00 C ATOM 157 C HIS A 11 49.662 14.614 -1.992 1.00 0.00 C ATOM 158 O HIS A 11 49.674 15.843 -1.917 1.00 0.00 O ATOM 159 CB HIS A 11 48.519 14.410 -4.200 1.00 0.00 C ATOM 160 CG HIS A 11 48.679 15.886 -4.435 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.680 16.797 -4.127 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.716 16.626 -4.948 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.133 18.021 -4.454 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.368 17.974 -4.958 1.00 0.00 N ATOM 0 H HIS A 11 49.100 12.217 -2.232 1.00 0.00 H new ATOM 0 HA HIS A 11 50.611 14.109 -3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.503 13.879 -5.152 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.567 14.210 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.658 16.224 -5.291 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.566 18.931 -4.324 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.935 18.758 -5.281 1.00 0.00 H new ATOM 172 N GLY A 12 49.635 13.811 -0.931 1.00 0.00 N ATOM 173 CA GLY A 12 49.618 14.324 0.436 1.00 0.00 C ATOM 174 C GLY A 12 48.267 14.127 1.094 1.00 0.00 C ATOM 175 O GLY A 12 47.816 14.969 1.871 1.00 0.00 O ATOM 0 H GLY A 12 49.624 12.793 -0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.385 13.820 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.868 15.385 0.429 1.00 0.00 H new ATOM 179 N GLY A 13 47.617 13.008 0.781 1.00 0.00 N ATOM 180 CA GLY A 13 46.313 12.712 1.349 1.00 0.00 C ATOM 181 C GLY A 13 45.379 13.901 1.265 1.00 0.00 C ATOM 182 O GLY A 13 44.977 14.461 2.284 1.00 0.00 O ATOM 0 H GLY A 13 47.973 12.298 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.871 11.865 0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.430 12.415 2.391 1.00 0.00 H new ATOM 186 N ARG A 14 45.036 14.287 0.039 1.00 0.00 N ATOM 187 CA ARG A 14 44.142 15.423 -0.180 1.00 0.00 C ATOM 188 C ARG A 14 43.477 15.305 -1.547 1.00 0.00 C ATOM 189 O ARG A 14 42.455 15.939 -1.809 1.00 0.00 O ATOM 190 CB ARG A 14 44.940 16.732 -0.084 1.00 0.00 C ATOM 191 CG ARG A 14 44.052 17.949 -0.408 1.00 0.00 C ATOM 192 CD ARG A 14 42.812 17.975 0.499 1.00 0.00 C ATOM 193 NE ARG A 14 42.266 19.361 0.549 1.00 0.00 N ATOM 194 CZ ARG A 14 42.905 20.292 1.203 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.898 19.974 1.988 1.00 0.00 N ATOM 196 NH2 ARG A 14 42.552 21.540 1.070 1.00 0.00 N ATOM 0 H ARG A 14 45.361 13.833 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 14 43.365 15.425 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.353 16.837 0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.783 16.699 -0.774 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.624 18.868 -0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.744 17.912 -1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.056 17.288 0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.074 17.639 1.502 1.00 0.00 H new ATOM 0 HE ARG A 14 41.392 19.582 0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.175 18.998 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 14 44.397 20.702 2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.777 21.788 0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.051 22.268 1.581 1.00 0.00 H new ATOM 210 N PHE A 15 44.059 14.483 -2.416 1.00 0.00 N ATOM 211 CA PHE A 15 43.509 14.285 -3.754 1.00 0.00 C ATOM 212 C PHE A 15 42.010 14.007 -3.677 1.00 0.00 C ATOM 213 O PHE A 15 41.294 14.117 -4.673 1.00 0.00 O ATOM 214 CB PHE A 15 44.213 13.117 -4.446 1.00 0.00 C ATOM 215 CG PHE A 15 43.738 13.023 -5.881 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.080 14.040 -6.799 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.955 11.924 -6.307 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.641 13.961 -8.138 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.517 11.846 -7.646 1.00 0.00 C ATOM 220 CZ PHE A 15 42.859 12.865 -8.562 1.00 0.00 C ATOM 0 H PHE A 15 44.905 13.947 -2.220 1.00 0.00 H new ATOM 0 HA PHE A 15 43.672 15.195 -4.332 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.293 13.260 -4.417 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.001 12.187 -3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.678 14.879 -6.476 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.693 11.145 -5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.904 14.740 -8.839 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.920 11.007 -7.971 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.522 12.806 -9.586 1.00 0.00 H new ATOM 230 N ILE A 16 41.543 13.655 -2.478 1.00 0.00 N ATOM 231 CA ILE A 16 40.125 13.368 -2.254 1.00 0.00 C ATOM 232 C ILE A 16 39.726 13.821 -0.846 1.00 0.00 C ATOM 233 O ILE A 16 39.076 14.854 -0.685 1.00 0.00 O ATOM 234 CB ILE A 16 39.830 11.855 -2.427 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.662 11.312 -3.599 1.00 0.00 C ATOM 236 CG2 ILE A 16 38.338 11.645 -2.719 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.321 9.837 -3.857 1.00 0.00 C ATOM 0 H ILE A 16 42.126 13.562 -1.647 1.00 0.00 H new ATOM 0 HA ILE A 16 39.540 13.914 -2.994 1.00 0.00 H new ATOM 0 HB ILE A 16 40.092 11.327 -1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.466 11.900 -4.496 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.724 11.413 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.137 10.580 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 16 37.747 12.034 -1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.069 12.171 -3.635 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.918 9.466 -4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.540 9.251 -2.964 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.262 9.745 -4.100 1.00 0.00 H new ATOM 249 N HIS A 17 40.131 13.060 0.170 1.00 0.00 N ATOM 250 CA HIS A 17 39.821 13.413 1.548 1.00 0.00 C ATOM 251 C HIS A 17 40.567 12.477 2.482 1.00 0.00 C ATOM 252 O HIS A 17 39.961 11.639 3.148 1.00 0.00 O ATOM 253 CB HIS A 17 38.314 13.309 1.803 1.00 0.00 C ATOM 254 CG HIS A 17 38.011 13.782 3.197 1.00 0.00 C ATOM 255 ND1 HIS A 17 39.009 14.077 4.113 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.825 14.015 3.849 1.00 0.00 C ATOM 257 CE1 HIS A 17 38.413 14.467 5.253 1.00 0.00 C ATOM 258 NE2 HIS A 17 37.080 14.448 5.147 1.00 0.00 N ATOM 0 H HIS A 17 40.671 12.201 0.063 1.00 0.00 H new ATOM 0 HA HIS A 17 40.131 14.442 1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.768 13.911 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.983 12.278 1.677 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.843 13.882 3.420 1.00 0.00 H new ATOM 0 HE1 HIS A 17 38.946 14.760 6.146 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.397 14.697 5.863 1.00 0.00 H new ATOM 266 N GLY A 18 41.890 12.600 2.500 1.00 0.00 N ATOM 267 CA GLY A 18 42.699 11.734 3.325 1.00 0.00 C ATOM 268 C GLY A 18 42.523 10.315 2.897 1.00 0.00 C ATOM 269 O GLY A 18 42.168 9.452 3.670 1.00 0.00 O ATOM 0 H GLY A 18 42.413 13.286 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.748 12.019 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.415 11.845 4.372 1.00 0.00 H new ATOM 273 N MET A 19 42.765 10.072 1.642 1.00 0.00 N ATOM 274 CA MET A 19 42.632 8.737 1.108 1.00 0.00 C ATOM 275 C MET A 19 41.412 8.025 1.573 1.00 0.00 C ATOM 276 O MET A 19 41.353 6.795 1.495 1.00 0.00 O ATOM 277 CB MET A 19 43.877 7.911 1.439 1.00 0.00 C ATOM 278 CG MET A 19 45.101 8.551 0.780 1.00 0.00 C ATOM 279 SD MET A 19 46.516 7.432 0.921 1.00 0.00 S ATOM 280 CE MET A 19 47.812 8.683 0.752 1.00 0.00 C ATOM 0 H MET A 19 43.056 10.777 0.965 1.00 0.00 H new ATOM 0 HA MET A 19 42.530 8.850 0.029 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.017 7.860 2.519 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.753 6.888 1.085 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.894 8.762 -0.269 1.00 0.00 H new ATOM 0 HG3 MET A 19 45.328 9.504 1.258 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.745 8.203 0.457 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.521 9.408 -0.008 1.00 0.00 H new ATOM 0 HE3 MET A 19 47.952 9.193 1.705 1.00 0.00 H new ATOM 290 N ILE A 20 40.467 8.768 2.138 1.00 0.00 N ATOM 291 CA ILE A 20 39.298 8.135 2.719 1.00 0.00 C ATOM 292 C ILE A 20 39.832 7.173 3.791 1.00 0.00 C ATOM 293 O ILE A 20 39.075 6.586 4.565 1.00 0.00 O ATOM 294 CB ILE A 20 38.441 7.377 1.659 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.534 8.376 0.927 1.00 0.00 C ATOM 296 CG2 ILE A 20 37.558 6.314 2.335 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.380 9.480 0.293 1.00 0.00 C ATOM 0 H ILE A 20 40.488 9.786 2.204 1.00 0.00 H new ATOM 0 HA ILE A 20 38.629 8.884 3.143 1.00 0.00 H new ATOM 0 HB ILE A 20 39.115 6.889 0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.957 7.861 0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.818 8.810 1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.968 5.796 1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.189 5.595 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.890 6.796 3.049 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.729 10.185 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.937 10.003 1.070 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.078 9.040 -0.419 1.00 0.00 H new ATOM 309 N GLN A 21 41.177 7.034 3.808 1.00 0.00 N ATOM 310 CA GLN A 21 41.870 6.162 4.760 1.00 0.00 C ATOM 311 C GLN A 21 42.623 7.011 5.775 1.00 0.00 C ATOM 312 O GLN A 21 42.609 6.718 6.971 1.00 0.00 O ATOM 313 CB GLN A 21 42.852 5.249 4.016 1.00 0.00 C ATOM 314 CG GLN A 21 43.347 4.143 4.954 1.00 0.00 C ATOM 315 CD GLN A 21 42.221 3.136 5.202 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.751 2.495 4.284 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.767 2.969 6.414 1.00 0.00 N ATOM 0 H GLN A 21 41.800 7.522 3.165 1.00 0.00 H new ATOM 0 HA GLN A 21 41.137 5.545 5.279 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.365 4.809 3.146 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.697 5.831 3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 21 44.209 3.639 4.516 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.677 4.575 5.899 1.00 0.00 H new ATOM 0 HE21 GLN A 21 42.162 3.507 7.185 1.00 0.00 H new ATOM 0 HE22 GLN A 21 41.017 2.300 6.590 1.00 0.00 H new ATOM 326 N ASN A 22 43.248 8.094 5.301 1.00 0.00 N ATOM 327 CA ASN A 22 43.955 8.997 6.181 1.00 0.00 C ATOM 328 C ASN A 22 42.931 9.964 6.746 1.00 0.00 C ATOM 329 O ASN A 22 43.057 10.443 7.873 1.00 0.00 O ATOM 330 CB ASN A 22 45.039 9.746 5.393 1.00 0.00 C ATOM 331 CG ASN A 22 45.610 10.889 6.237 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.528 10.866 7.449 1.00 0.00 O ATOM 333 ND2 ASN A 22 46.190 11.896 5.643 1.00 0.00 N ATOM 0 H ASN A 22 43.272 8.356 4.315 1.00 0.00 H new ATOM 0 HA ASN A 22 44.449 8.457 6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 22 45.836 9.058 5.112 1.00 0.00 H new ATOM 0 HB3 ASN A 22 44.619 10.141 4.468 1.00 0.00 H new ATOM 0 HD21 ASN A 22 46.574 12.662 6.196 1.00 0.00 H new ATOM 0 HD22 ASN A 22 46.260 11.917 4.626 1.00 0.00 H new ATOM 340 N HIS A 23 41.904 10.241 5.938 1.00 0.00 N ATOM 341 CA HIS A 23 40.841 11.155 6.358 1.00 0.00 C ATOM 342 C HIS A 23 41.428 12.426 6.967 1.00 0.00 C ATOM 343 O HIS A 23 41.754 12.464 8.154 1.00 0.00 O ATOM 344 CB HIS A 23 39.938 10.468 7.384 1.00 0.00 C ATOM 345 CG HIS A 23 38.792 11.380 7.730 1.00 0.00 C ATOM 346 ND1 HIS A 23 38.547 12.171 8.826 1.00 0.00 N flip ATOM 347 CD2 HIS A 23 37.710 11.560 6.883 1.00 0.00 C flip ATOM 348 CE1 HIS A 23 37.333 12.832 8.663 1.00 0.00 C flip ATOM 349 NE2 HIS A 23 36.871 12.428 7.476 1.00 0.00 N flip ATOM 0 H HIS A 23 41.787 9.851 5.003 1.00 0.00 H new ATOM 0 HA HIS A 23 40.256 11.426 5.479 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.561 9.528 6.981 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.507 10.225 8.281 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.567 11.089 5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.865 13.523 9.349 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.989 12.740 7.069 1.00 0.00 H new ATOM 357 N HIS A 24 41.560 13.465 6.148 1.00 0.00 N ATOM 358 CA HIS A 24 42.109 14.731 6.621 1.00 0.00 C ATOM 359 C HIS A 24 41.282 15.273 7.783 1.00 0.00 C ATOM 360 O HIS A 24 40.439 16.151 7.600 1.00 0.00 O ATOM 361 CB HIS A 24 42.126 15.753 5.482 1.00 0.00 C ATOM 362 CG HIS A 24 42.799 17.012 5.951 1.00 0.00 C ATOM 363 ND1 HIS A 24 42.189 17.894 6.829 1.00 0.00 N ATOM 364 CD2 HIS A 24 44.031 17.553 5.673 1.00 0.00 C ATOM 365 CE1 HIS A 24 43.047 18.908 7.047 1.00 0.00 C ATOM 366 NE2 HIS A 24 44.185 18.749 6.367 1.00 0.00 N ATOM 0 H HIS A 24 41.297 13.456 5.163 1.00 0.00 H new ATOM 0 HA HIS A 24 43.128 14.557 6.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 42.654 15.345 4.620 1.00 0.00 H new ATOM 0 HB3 HIS A 24 41.108 15.970 5.159 1.00 0.00 H new ATOM 0 HD1 HIS A 24 41.259 17.793 7.236 1.00 0.00 H new ATOM 0 HD2 HIS A 24 44.768 17.116 5.016 1.00 0.00 H new ATOM 0 HE1 HIS A 24 42.840 19.748 7.693 1.00 0.00 H new TER 374 HIS A 24