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 Set 1.1: A 7 LYS NZ :NH3+ -135:sc= 0.818 (180deg=-0.974) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -4.18! C(o=-3.4!,f=-5.6!) USER MOD Single : A 1 PHE N :NH3+ 167:sc= 0.671 (180deg=0.0956) USER MOD Single : A 17 HIS : no HD1:sc= -0.207 X(o=-0.21,f=0) 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= -0.754 K(o=-0.75,f=-4.4!) USER MOD Single : A 23 HIS : no HD1:sc= -0.699 K(o=-0.7,f=-2.9) USER MOD Single : A 24 HIS : no HD1:sc= -1.47! C(o=-1.5!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 53.756 1.816 -11.735 1.00 0.00 N ATOM 2 CA PHE A 1 53.554 0.748 -10.763 1.00 0.00 C ATOM 3 C PHE A 1 53.867 1.241 -9.353 1.00 0.00 C ATOM 4 O PHE A 1 53.793 0.480 -8.387 1.00 0.00 O ATOM 5 CB PHE A 1 54.451 -0.443 -11.099 1.00 0.00 C ATOM 6 CG PHE A 1 54.218 -0.862 -12.531 1.00 0.00 C ATOM 7 CD1 PHE A 1 53.229 -1.825 -12.832 1.00 0.00 C ATOM 8 CD2 PHE A 1 54.986 -0.292 -13.569 1.00 0.00 C ATOM 9 CE1 PHE A 1 53.010 -2.217 -14.171 1.00 0.00 C ATOM 10 CE2 PHE A 1 54.767 -0.685 -14.908 1.00 0.00 C ATOM 11 CZ PHE A 1 53.779 -1.647 -15.209 1.00 0.00 C ATOM 0 H1 PHE A 1 53.755 1.416 -12.695 1.00 0.00 H new ATOM 0 H2 PHE A 1 52.989 2.513 -11.650 1.00 0.00 H new ATOM 0 H3 PHE A 1 54.668 2.282 -11.555 1.00 0.00 H new ATOM 0 HA PHE A 1 52.510 0.438 -10.805 1.00 0.00 H new ATOM 0 HB2 PHE A 1 55.498 -0.176 -10.953 1.00 0.00 H new ATOM 0 HB3 PHE A 1 54.237 -1.274 -10.427 1.00 0.00 H new ATOM 0 HD1 PHE A 1 52.641 -2.261 -12.038 1.00 0.00 H new ATOM 0 HD2 PHE A 1 55.741 0.445 -13.339 1.00 0.00 H new ATOM 0 HE1 PHE A 1 52.254 -2.953 -14.401 1.00 0.00 H new ATOM 0 HE2 PHE A 1 55.356 -0.249 -15.702 1.00 0.00 H new ATOM 0 HZ PHE A 1 53.611 -1.947 -16.233 1.00 0.00 H new ATOM 23 N LEU A 2 54.217 2.519 -9.243 1.00 0.00 N ATOM 24 CA LEU A 2 54.540 3.103 -7.946 1.00 0.00 C ATOM 25 C LEU A 2 55.613 2.271 -7.246 1.00 0.00 C ATOM 26 O LEU A 2 56.808 2.455 -7.482 1.00 0.00 O ATOM 27 CB LEU A 2 53.275 3.171 -7.073 1.00 0.00 C ATOM 28 CG LEU A 2 52.389 4.348 -7.511 1.00 0.00 C ATOM 29 CD1 LEU A 2 52.094 4.256 -9.015 1.00 0.00 C ATOM 30 CD2 LEU A 2 51.076 4.306 -6.724 1.00 0.00 C ATOM 0 H LEU A 2 54.284 3.165 -10.029 1.00 0.00 H new ATOM 0 HA LEU A 2 54.922 4.112 -8.099 1.00 0.00 H new ATOM 0 HB2 LEU A 2 52.718 2.238 -7.154 1.00 0.00 H new ATOM 0 HB3 LEU A 2 53.553 3.286 -6.025 1.00 0.00 H new ATOM 0 HG LEU A 2 52.909 5.285 -7.313 1.00 0.00 H new ATOM 0 HD11 LEU A 2 51.466 5.095 -9.314 1.00 0.00 H new ATOM 0 HD12 LEU A 2 53.030 4.287 -9.572 1.00 0.00 H new ATOM 0 HD13 LEU A 2 51.576 3.321 -9.228 1.00 0.00 H new ATOM 0 HD21 LEU A 2 50.442 5.138 -7.029 1.00 0.00 H new ATOM 0 HD22 LEU A 2 50.562 3.366 -6.924 1.00 0.00 H new ATOM 0 HD23 LEU A 2 51.288 4.384 -5.658 1.00 0.00 H new ATOM 42 N GLY A 3 55.180 1.356 -6.384 1.00 0.00 N ATOM 43 CA GLY A 3 56.108 0.509 -5.660 1.00 0.00 C ATOM 44 C GLY A 3 57.195 1.316 -4.977 1.00 0.00 C ATOM 45 O GLY A 3 58.381 1.013 -5.106 1.00 0.00 O ATOM 0 H GLY A 3 54.196 1.186 -6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.564 -0.071 -4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 3 56.563 -0.203 -6.349 1.00 0.00 H new ATOM 49 N ALA A 4 56.785 2.348 -4.246 1.00 0.00 N ATOM 50 CA ALA A 4 57.736 3.201 -3.540 1.00 0.00 C ATOM 51 C ALA A 4 57.020 4.023 -2.473 1.00 0.00 C ATOM 52 O ALA A 4 57.644 4.515 -1.532 1.00 0.00 O ATOM 53 CB ALA A 4 58.431 4.126 -4.527 1.00 0.00 C ATOM 0 H ALA A 4 55.807 2.613 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 4 58.480 2.570 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 4 59.140 4.760 -3.994 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.963 3.532 -5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 4 57.689 4.750 -5.025 1.00 0.00 H new ATOM 59 N LEU A 5 55.707 4.167 -2.628 1.00 0.00 N ATOM 60 CA LEU A 5 54.913 4.930 -1.671 1.00 0.00 C ATOM 61 C LEU A 5 55.536 6.310 -1.448 1.00 0.00 C ATOM 62 O LEU A 5 56.299 6.516 -0.504 1.00 0.00 O ATOM 63 CB LEU A 5 54.819 4.149 -0.343 1.00 0.00 C ATOM 64 CG LEU A 5 53.536 4.521 0.418 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.482 3.728 1.727 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.522 6.026 0.724 1.00 0.00 C ATOM 0 H LEU A 5 55.174 3.769 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 5 53.907 5.074 -2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.831 3.078 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.690 4.367 0.275 1.00 0.00 H new ATOM 0 HG LEU A 5 52.668 4.279 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.574 3.987 2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 5 53.481 2.661 1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.353 3.971 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.609 6.279 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 5 54.387 6.281 1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.560 6.587 -0.210 1.00 0.00 H new ATOM 78 N ILE A 6 55.207 7.249 -2.329 1.00 0.00 N ATOM 79 CA ILE A 6 55.740 8.604 -2.224 1.00 0.00 C ATOM 80 C ILE A 6 54.966 9.539 -3.127 1.00 0.00 C ATOM 81 O ILE A 6 53.743 9.423 -3.205 1.00 0.00 O ATOM 82 CB ILE A 6 57.276 8.618 -2.508 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.954 9.787 -1.760 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.580 8.692 -4.031 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.467 9.728 -1.982 1.00 0.00 C ATOM 0 H ILE A 6 54.579 7.099 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 6 55.612 8.965 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 6 57.688 7.679 -2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.560 10.738 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.730 9.730 -0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.659 8.700 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.147 7.825 -4.531 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.147 9.603 -4.445 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.945 10.553 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.854 8.782 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.682 9.807 -3.048 1.00 0.00 H new ATOM 97 N LYS A 7 55.616 10.578 -3.672 1.00 0.00 N ATOM 98 CA LYS A 7 54.847 11.609 -4.370 1.00 0.00 C ATOM 99 C LYS A 7 53.854 12.044 -3.304 1.00 0.00 C ATOM 100 O LYS A 7 52.709 12.434 -3.532 1.00 0.00 O ATOM 101 CB LYS A 7 54.146 11.053 -5.617 1.00 0.00 C ATOM 102 CG LYS A 7 53.655 12.210 -6.489 1.00 0.00 C ATOM 103 CD LYS A 7 52.897 11.653 -7.696 1.00 0.00 C ATOM 104 CE LYS A 7 52.412 12.807 -8.575 1.00 0.00 C ATOM 105 NZ LYS A 7 51.497 13.679 -7.786 1.00 0.00 N ATOM 0 H LYS A 7 56.625 10.722 -3.645 1.00 0.00 H new ATOM 0 HA LYS A 7 55.459 12.426 -4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.833 10.424 -6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.306 10.423 -5.324 1.00 0.00 H new ATOM 0 HG2 LYS A 7 53.006 12.866 -5.909 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.500 12.812 -6.823 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.545 10.992 -8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.049 11.056 -7.361 1.00 0.00 H new ATOM 0 HE2 LYS A 7 53.262 13.386 -8.936 1.00 0.00 H new ATOM 0 HE3 LYS A 7 51.895 12.418 -9.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 50.660 13.911 -8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 51.200 13.180 -6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 51.992 14.556 -7.525 1.00 0.00 H new ATOM 119 N GLY A 8 54.387 11.797 -2.112 1.00 0.00 N ATOM 120 CA GLY A 8 53.751 11.940 -0.846 1.00 0.00 C ATOM 121 C GLY A 8 52.269 11.652 -0.910 1.00 0.00 C ATOM 122 O GLY A 8 51.443 12.562 -0.956 1.00 0.00 O ATOM 0 H GLY A 8 55.348 11.468 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.219 11.265 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.906 12.954 -0.477 1.00 0.00 H new ATOM 126 N ALA A 9 51.942 10.365 -0.917 1.00 0.00 N ATOM 127 CA ALA A 9 50.557 9.922 -0.980 1.00 0.00 C ATOM 128 C ALA A 9 49.799 10.673 -2.072 1.00 0.00 C ATOM 129 O ALA A 9 48.744 11.252 -1.818 1.00 0.00 O ATOM 130 CB ALA A 9 49.883 10.137 0.366 1.00 0.00 C ATOM 0 H ALA A 9 52.623 9.607 -0.880 1.00 0.00 H new ATOM 0 HA ALA A 9 50.544 8.859 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.847 9.803 0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.408 9.566 1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.910 11.196 0.621 1.00 0.00 H new ATOM 136 N ILE A 10 50.350 10.652 -3.283 1.00 0.00 N ATOM 137 CA ILE A 10 49.740 11.331 -4.432 1.00 0.00 C ATOM 138 C ILE A 10 49.990 12.843 -4.331 1.00 0.00 C ATOM 139 O ILE A 10 50.362 13.483 -5.313 1.00 0.00 O ATOM 140 CB ILE A 10 48.193 10.992 -4.554 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.864 10.448 -5.969 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.297 12.221 -4.281 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.324 8.988 -6.096 1.00 0.00 C ATOM 0 H ILE A 10 51.223 10.170 -3.498 1.00 0.00 H new ATOM 0 HA ILE A 10 50.208 10.966 -5.346 1.00 0.00 H new ATOM 0 HB ILE A 10 47.984 10.236 -3.797 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.792 10.516 -6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.357 11.059 -6.725 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.249 11.936 -4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.482 12.589 -3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.527 13.006 -5.001 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.088 8.617 -7.093 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.400 8.930 -5.933 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.811 8.379 -5.352 1.00 0.00 H new ATOM 155 N HIS A 11 49.793 13.394 -3.137 1.00 0.00 N ATOM 156 CA HIS A 11 50.002 14.822 -2.901 1.00 0.00 C ATOM 157 C HIS A 11 50.080 15.085 -1.400 1.00 0.00 C ATOM 158 O HIS A 11 50.554 16.133 -0.964 1.00 0.00 O ATOM 159 CB HIS A 11 48.845 15.638 -3.503 1.00 0.00 C ATOM 160 CG HIS A 11 48.972 15.686 -5.003 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.968 15.234 -5.844 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.978 16.132 -5.824 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.387 15.414 -7.110 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.606 15.959 -7.155 1.00 0.00 N ATOM 0 H HIS A 11 49.488 12.873 -2.315 1.00 0.00 H new ATOM 0 HA HIS A 11 50.935 15.125 -3.377 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.891 15.190 -3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.853 16.649 -3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.915 16.553 -5.489 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.809 15.150 -7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.148 16.197 -7.986 1.00 0.00 H new ATOM 172 N GLY A 12 49.602 14.118 -0.619 1.00 0.00 N ATOM 173 CA GLY A 12 49.606 14.226 0.832 1.00 0.00 C ATOM 174 C GLY A 12 48.470 13.431 1.443 1.00 0.00 C ATOM 175 O GLY A 12 48.201 13.529 2.640 1.00 0.00 O ATOM 0 H GLY A 12 49.206 13.247 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.557 13.866 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.518 15.273 1.122 1.00 0.00 H new ATOM 179 N GLY A 13 47.800 12.641 0.608 1.00 0.00 N ATOM 180 CA GLY A 13 46.686 11.831 1.068 1.00 0.00 C ATOM 181 C GLY A 13 45.451 12.673 1.322 1.00 0.00 C ATOM 182 O GLY A 13 45.021 12.830 2.465 1.00 0.00 O ATOM 0 H GLY A 13 48.011 12.548 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.459 11.067 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.967 11.311 1.984 1.00 0.00 H new ATOM 186 N ARG A 14 44.882 13.221 0.252 1.00 0.00 N ATOM 187 CA ARG A 14 43.691 14.054 0.381 1.00 0.00 C ATOM 188 C ARG A 14 43.099 14.381 -0.986 1.00 0.00 C ATOM 189 O ARG A 14 41.883 14.354 -1.164 1.00 0.00 O ATOM 190 CB ARG A 14 44.043 15.355 1.123 1.00 0.00 C ATOM 191 CG ARG A 14 45.188 16.119 0.395 1.00 0.00 C ATOM 192 CD ARG A 14 44.621 17.247 -0.485 1.00 0.00 C ATOM 193 NE ARG A 14 45.632 17.622 -1.516 1.00 0.00 N ATOM 194 CZ ARG A 14 45.420 18.645 -2.298 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.353 19.041 -3.119 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.275 19.270 -2.259 1.00 0.00 N ATOM 0 H ARG A 14 45.221 13.105 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 14 42.946 13.499 0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 14 43.160 15.991 1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.346 15.125 2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.877 16.536 1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.760 15.425 -0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.699 16.921 -0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 14 44.372 18.113 0.129 1.00 0.00 H new ATOM 0 HE ARG A 14 46.490 17.078 -1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 14 47.247 18.551 -3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.188 19.840 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 14 43.546 18.959 -1.617 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.109 20.070 -2.870 1.00 0.00 H new ATOM 210 N PHE A 15 43.967 14.697 -1.948 1.00 0.00 N ATOM 211 CA PHE A 15 43.523 15.040 -3.307 1.00 0.00 C ATOM 212 C PHE A 15 42.373 14.133 -3.734 1.00 0.00 C ATOM 213 O PHE A 15 41.454 14.554 -4.438 1.00 0.00 O ATOM 214 CB PHE A 15 44.694 14.897 -4.290 1.00 0.00 C ATOM 215 CG PHE A 15 44.367 15.604 -5.590 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.253 17.011 -5.612 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.177 14.864 -6.782 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.950 17.679 -6.819 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.873 15.532 -7.988 1.00 0.00 C ATOM 220 CZ PHE A 15 43.760 16.939 -8.006 1.00 0.00 C ATOM 0 H PHE A 15 44.978 14.724 -1.816 1.00 0.00 H new ATOM 0 HA PHE A 15 43.174 16.073 -3.312 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.599 15.319 -3.854 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.894 13.842 -4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.398 17.578 -4.704 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.265 13.788 -6.769 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.864 18.755 -6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.727 14.967 -8.897 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.528 17.450 -8.929 1.00 0.00 H new ATOM 230 N ILE A 16 42.431 12.894 -3.265 1.00 0.00 N ATOM 231 CA ILE A 16 41.401 11.907 -3.549 1.00 0.00 C ATOM 232 C ILE A 16 41.480 10.798 -2.509 1.00 0.00 C ATOM 233 O ILE A 16 41.460 9.612 -2.839 1.00 0.00 O ATOM 234 CB ILE A 16 41.568 11.287 -4.952 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.009 10.775 -5.120 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.267 12.335 -6.035 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.170 10.110 -6.492 1.00 0.00 C ATOM 0 H ILE A 16 43.191 12.547 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 16 40.435 12.410 -3.515 1.00 0.00 H new ATOM 0 HB ILE A 16 40.869 10.457 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.712 11.602 -5.023 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.245 10.062 -4.330 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.388 11.885 -7.020 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.243 12.691 -5.922 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.956 13.173 -5.932 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.193 9.750 -6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.479 9.271 -6.573 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.953 10.836 -7.276 1.00 0.00 H new ATOM 249 N HIS A 17 41.568 11.200 -1.240 1.00 0.00 N ATOM 250 CA HIS A 17 41.655 10.249 -0.128 1.00 0.00 C ATOM 251 C HIS A 17 40.676 10.642 0.967 1.00 0.00 C ATOM 252 O HIS A 17 40.029 9.785 1.569 1.00 0.00 O ATOM 253 CB HIS A 17 43.078 10.228 0.437 1.00 0.00 C ATOM 254 CG HIS A 17 43.208 9.105 1.430 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.816 7.902 1.109 1.00 0.00 N ATOM 256 CD2 HIS A 17 42.813 8.988 2.740 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.770 7.119 2.202 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.168 7.733 3.225 1.00 0.00 N ATOM 0 H HIS A 17 41.581 12.179 -0.955 1.00 0.00 H new ATOM 0 HA HIS A 17 41.403 9.254 -0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.799 10.099 -0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.304 11.180 0.917 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.304 9.753 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 17 44.170 6.117 2.247 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.004 7.361 4.161 1.00 0.00 H new ATOM 266 N GLY A 18 40.550 11.946 1.209 1.00 0.00 N ATOM 267 CA GLY A 18 39.621 12.423 2.219 1.00 0.00 C ATOM 268 C GLY A 18 38.260 11.819 2.010 1.00 0.00 C ATOM 269 O GLY A 18 37.590 11.409 2.955 1.00 0.00 O ATOM 0 H GLY A 18 41.072 12.677 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.991 12.166 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.554 13.510 2.175 1.00 0.00 H new ATOM 273 N MET A 19 37.876 11.787 0.743 1.00 0.00 N ATOM 274 CA MET A 19 36.593 11.254 0.302 1.00 0.00 C ATOM 275 C MET A 19 36.307 11.802 -1.047 1.00 0.00 C ATOM 276 O MET A 19 35.155 11.835 -1.483 1.00 0.00 O ATOM 277 CB MET A 19 35.445 11.596 1.309 1.00 0.00 C ATOM 278 CG MET A 19 35.126 10.385 2.224 1.00 0.00 C ATOM 279 SD MET A 19 34.489 10.977 3.814 1.00 0.00 S ATOM 280 CE MET A 19 34.639 9.414 4.716 1.00 0.00 C ATOM 0 H MET A 19 38.455 12.136 -0.021 1.00 0.00 H new ATOM 0 HA MET A 19 36.646 10.166 0.260 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.735 12.451 1.920 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.550 11.886 0.760 1.00 0.00 H new ATOM 0 HG2 MET A 19 34.392 9.737 1.745 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.024 9.788 2.380 1.00 0.00 H new ATOM 0 HE1 MET A 19 34.294 9.551 5.741 1.00 0.00 H new ATOM 0 HE2 MET A 19 34.031 8.652 4.227 1.00 0.00 H new ATOM 0 HE3 MET A 19 35.682 9.097 4.723 1.00 0.00 H new ATOM 290 N ILE A 20 37.356 12.341 -1.672 1.00 0.00 N ATOM 291 CA ILE A 20 37.182 13.016 -2.935 1.00 0.00 C ATOM 292 C ILE A 20 36.220 14.163 -2.641 1.00 0.00 C ATOM 293 O ILE A 20 35.938 15.009 -3.490 1.00 0.00 O ATOM 294 CB ILE A 20 36.618 12.086 -4.045 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.710 11.094 -4.477 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.180 12.921 -5.260 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.146 10.229 -3.283 1.00 0.00 C ATOM 0 H ILE A 20 38.314 12.318 -1.322 1.00 0.00 H new ATOM 0 HA ILE A 20 38.140 13.361 -3.324 1.00 0.00 H new ATOM 0 HB ILE A 20 35.756 11.544 -3.655 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.336 10.457 -5.279 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.568 11.637 -4.874 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.786 12.261 -6.033 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.406 13.626 -4.957 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.037 13.469 -5.653 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.920 9.531 -3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.539 10.870 -2.494 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.289 9.672 -2.905 1.00 0.00 H new ATOM 309 N GLN A 21 35.707 14.152 -1.385 1.00 0.00 N ATOM 310 CA GLN A 21 34.752 15.168 -0.927 1.00 0.00 C ATOM 311 C GLN A 21 35.210 15.849 0.367 1.00 0.00 C ATOM 312 O GLN A 21 34.716 16.930 0.694 1.00 0.00 O ATOM 313 CB GLN A 21 33.387 14.508 -0.695 1.00 0.00 C ATOM 314 CG GLN A 21 32.308 15.581 -0.510 1.00 0.00 C ATOM 315 CD GLN A 21 30.935 14.912 -0.426 1.00 0.00 C ATOM 316 OE1 GLN A 21 30.692 14.106 0.451 1.00 0.00 O ATOM 317 NE2 GLN A 21 30.021 15.213 -1.308 1.00 0.00 N ATOM 0 H GLN A 21 35.943 13.451 -0.682 1.00 0.00 H new ATOM 0 HA GLN A 21 34.685 15.934 -1.699 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.135 13.869 -1.541 1.00 0.00 H new ATOM 0 HB3 GLN A 21 33.429 13.868 0.186 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.501 16.154 0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.332 16.284 -1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 21 30.225 15.889 -2.044 1.00 0.00 H new ATOM 0 HE22 GLN A 21 29.102 14.772 -1.261 1.00 0.00 H new ATOM 326 N ASN A 22 36.146 15.235 1.112 1.00 0.00 N ATOM 327 CA ASN A 22 36.625 15.832 2.368 1.00 0.00 C ATOM 328 C ASN A 22 38.034 16.375 2.194 1.00 0.00 C ATOM 329 O ASN A 22 38.390 17.398 2.778 1.00 0.00 O ATOM 330 CB ASN A 22 36.619 14.784 3.482 1.00 0.00 C ATOM 331 CG ASN A 22 35.175 14.389 3.803 1.00 0.00 C ATOM 332 OD1 ASN A 22 34.388 14.142 2.911 1.00 0.00 O ATOM 333 ND2 ASN A 22 34.794 14.319 5.049 1.00 0.00 N ATOM 0 H ASN A 22 36.578 14.343 0.871 1.00 0.00 H new ATOM 0 HA ASN A 22 35.958 16.651 2.636 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.187 13.907 3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.105 15.182 4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 22 33.835 14.057 5.275 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.456 14.527 5.797 1.00 0.00 H new ATOM 340 N HIS A 23 38.837 15.684 1.393 1.00 0.00 N ATOM 341 CA HIS A 23 40.212 16.114 1.159 1.00 0.00 C ATOM 342 C HIS A 23 40.910 16.426 2.486 1.00 0.00 C ATOM 343 O HIS A 23 40.844 15.637 3.429 1.00 0.00 O ATOM 344 CB HIS A 23 40.224 17.349 0.254 1.00 0.00 C ATOM 345 CG HIS A 23 39.332 17.112 -0.933 1.00 0.00 C ATOM 346 ND1 HIS A 23 39.833 16.751 -2.175 1.00 0.00 N ATOM 347 CD2 HIS A 23 37.968 17.181 -1.085 1.00 0.00 C ATOM 348 CE1 HIS A 23 38.787 16.617 -3.010 1.00 0.00 C ATOM 349 NE2 HIS A 23 37.627 16.867 -2.397 1.00 0.00 N ATOM 0 H HIS A 23 38.565 14.834 0.900 1.00 0.00 H new ATOM 0 HA HIS A 23 40.753 15.306 0.667 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.883 18.223 0.809 1.00 0.00 H new ATOM 0 HB3 HIS A 23 41.241 17.559 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.267 17.440 -0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.875 16.341 -4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.692 16.835 -2.803 1.00 0.00 H new ATOM 357 N HIS A 24 41.576 17.576 2.554 1.00 0.00 N ATOM 358 CA HIS A 24 42.278 17.974 3.770 1.00 0.00 C ATOM 359 C HIS A 24 41.368 17.836 4.987 1.00 0.00 C ATOM 360 O HIS A 24 41.728 18.238 6.092 1.00 0.00 O ATOM 361 CB HIS A 24 42.752 19.423 3.648 1.00 0.00 C ATOM 362 CG HIS A 24 41.565 20.319 3.424 1.00 0.00 C ATOM 363 ND1 HIS A 24 40.382 19.856 2.872 1.00 0.00 N ATOM 364 CD2 HIS A 24 41.365 21.656 3.672 1.00 0.00 C ATOM 365 CE1 HIS A 24 39.530 20.895 2.807 1.00 0.00 C ATOM 366 NE2 HIS A 24 40.079 22.016 3.281 1.00 0.00 N ATOM 0 H HIS A 24 41.644 18.244 1.787 1.00 0.00 H new ATOM 0 HA HIS A 24 43.139 17.318 3.899 1.00 0.00 H new ATOM 0 HB2 HIS A 24 43.281 19.722 4.553 1.00 0.00 H new ATOM 0 HB3 HIS A 24 43.455 19.519 2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 24 42.094 22.325 4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 24 38.524 20.830 2.419 1.00 0.00 H new ATOM 0 HE2 HIS A 24 39.648 22.938 3.343 1.00 0.00 H new TER 374 HIS A 24