USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.834 X(o=-0.83,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.324 -15.600 0.438 1.00 40.23 N ATOM 11 CA LEU A 2 -5.584 -14.454 -0.428 1.00 11.03 C ATOM 12 C LEU A 2 -4.987 -13.180 0.162 1.00 10.34 C ATOM 13 O LEU A 2 -4.270 -12.446 -0.517 1.00 44.42 O ATOM 14 CB LEU A 2 -7.089 -14.278 -0.635 1.00 63.22 C ATOM 15 CG LEU A 2 -7.946 -14.282 0.631 1.00 35.14 C ATOM 16 CD1 LEU A 2 -8.321 -12.862 1.027 1.00 33.34 C ATOM 17 CD2 LEU A 2 -9.194 -15.129 0.428 1.00 55.45 C ATOM 0 HA LEU A 2 -5.111 -14.642 -1.392 1.00 11.03 H new ATOM 0 HB2 LEU A 2 -7.256 -13.337 -1.159 1.00 63.22 H new ATOM 0 HB3 LEU A 2 -7.441 -15.075 -1.290 1.00 63.22 H new ATOM 0 HG LEU A 2 -7.362 -14.720 1.440 1.00 35.14 H new ATOM 0 HD11 LEU A 2 -8.931 -12.885 1.930 1.00 33.34 H new ATOM 0 HD12 LEU A 2 -7.415 -12.286 1.215 1.00 33.34 H new ATOM 0 HD13 LEU A 2 -8.886 -12.396 0.220 1.00 33.34 H new ATOM 0 HD21 LEU A 2 -9.792 -15.120 1.339 1.00 55.45 H new ATOM 0 HD22 LEU A 2 -9.781 -14.721 -0.395 1.00 55.45 H new ATOM 0 HD23 LEU A 2 -8.904 -16.153 0.194 1.00 55.45 H new ATOM 29 N PHE A 3 -5.288 -12.925 1.431 1.00 2.24 N ATOM 30 CA PHE A 3 -4.781 -11.740 2.113 1.00 21.24 C ATOM 31 C PHE A 3 -3.266 -11.816 2.282 1.00 34.02 C ATOM 32 O PHE A 3 -2.584 -10.794 2.331 1.00 43.32 O ATOM 33 CB PHE A 3 -5.451 -11.586 3.480 1.00 41.13 C ATOM 34 CG PHE A 3 -6.080 -10.239 3.691 1.00 62.14 C ATOM 35 CD1 PHE A 3 -5.330 -9.175 4.163 1.00 64.11 C ATOM 36 CD2 PHE A 3 -7.423 -10.037 3.417 1.00 74.01 C ATOM 37 CE1 PHE A 3 -5.905 -7.934 4.358 1.00 41.40 C ATOM 38 CE2 PHE A 3 -8.005 -8.798 3.610 1.00 12.14 C ATOM 39 CZ PHE A 3 -7.245 -7.745 4.082 1.00 34.33 C ATOM 0 H PHE A 3 -5.880 -13.523 2.008 1.00 2.24 H new ATOM 0 HA PHE A 3 -5.017 -10.870 1.500 1.00 21.24 H new ATOM 0 HB2 PHE A 3 -6.215 -12.356 3.590 1.00 41.13 H new ATOM 0 HB3 PHE A 3 -4.710 -11.758 4.260 1.00 41.13 H new ATOM 0 HD1 PHE A 3 -4.282 -9.317 4.382 1.00 64.11 H new ATOM 0 HD2 PHE A 3 -8.022 -10.857 3.048 1.00 74.01 H new ATOM 0 HE1 PHE A 3 -5.308 -7.113 4.726 1.00 41.40 H new ATOM 0 HE2 PHE A 3 -9.053 -8.653 3.392 1.00 12.14 H new ATOM 0 HZ PHE A 3 -7.698 -6.776 4.235 1.00 34.33 H new ATOM 49 N GLY A 4 -2.747 -13.037 2.373 1.00 73.43 N ATOM 50 CA GLY A 4 -1.318 -13.226 2.537 1.00 12.24 C ATOM 51 C GLY A 4 -0.511 -12.462 1.506 1.00 21.00 C ATOM 52 O GLY A 4 0.614 -12.039 1.776 1.00 61.21 O ATOM 0 H GLY A 4 -3.291 -13.899 2.336 1.00 73.43 H new ATOM 0 HA2 GLY A 4 -1.024 -12.904 3.536 1.00 12.24 H new ATOM 0 HA3 GLY A 4 -1.084 -14.288 2.463 1.00 12.24 H new ATOM 56 N VAL A 5 -1.084 -12.286 0.320 1.00 64.33 N ATOM 57 CA VAL A 5 -0.410 -11.569 -0.757 1.00 21.55 C ATOM 58 C VAL A 5 -0.862 -10.115 -0.815 1.00 4.31 C ATOM 59 O VAL A 5 -0.145 -9.251 -1.322 1.00 54.51 O ATOM 60 CB VAL A 5 -0.672 -12.232 -2.122 1.00 44.41 C ATOM 61 CG1 VAL A 5 0.011 -11.450 -3.234 1.00 55.44 C ATOM 62 CG2 VAL A 5 -0.202 -13.679 -2.111 1.00 42.52 C ATOM 0 H VAL A 5 -2.014 -12.630 0.080 1.00 64.33 H new ATOM 0 HA VAL A 5 0.658 -11.606 -0.543 1.00 21.55 H new ATOM 0 HB VAL A 5 -1.746 -12.224 -2.310 1.00 44.41 H new ATOM 0 HG11 VAL A 5 -0.185 -11.933 -4.191 1.00 55.44 H new ATOM 0 HG12 VAL A 5 -0.378 -10.432 -3.255 1.00 55.44 H new ATOM 0 HG13 VAL A 5 1.086 -11.424 -3.054 1.00 55.44 H new ATOM 0 HG21 VAL A 5 -0.395 -14.132 -3.084 1.00 42.52 H new ATOM 0 HG22 VAL A 5 0.867 -13.713 -1.901 1.00 42.52 H new ATOM 0 HG23 VAL A 5 -0.741 -14.231 -1.341 1.00 42.52 H new ATOM 72 N LEU A 6 -2.054 -9.849 -0.291 1.00 22.53 N ATOM 73 CA LEU A 6 -2.602 -8.498 -0.282 1.00 51.21 C ATOM 74 C LEU A 6 -1.615 -7.514 0.338 1.00 10.14 C ATOM 75 O LEU A 6 -1.617 -6.328 0.011 1.00 52.44 O ATOM 76 CB LEU A 6 -3.923 -8.467 0.488 1.00 64.41 C ATOM 77 CG LEU A 6 -5.191 -8.665 -0.345 1.00 24.45 C ATOM 78 CD1 LEU A 6 -6.412 -8.757 0.557 1.00 44.15 C ATOM 79 CD2 LEU A 6 -5.350 -7.534 -1.350 1.00 63.13 C ATOM 0 H LEU A 6 -2.659 -10.552 0.133 1.00 22.53 H new ATOM 0 HA LEU A 6 -2.784 -8.199 -1.314 1.00 51.21 H new ATOM 0 HB2 LEU A 6 -3.892 -9.241 1.255 1.00 64.41 H new ATOM 0 HB3 LEU A 6 -3.997 -7.510 1.004 1.00 64.41 H new ATOM 0 HG LEU A 6 -5.100 -9.602 -0.895 1.00 24.45 H new ATOM 0 HD11 LEU A 6 -7.305 -8.898 -0.052 1.00 44.15 H new ATOM 0 HD12 LEU A 6 -6.300 -9.602 1.236 1.00 44.15 H new ATOM 0 HD13 LEU A 6 -6.508 -7.837 1.134 1.00 44.15 H new ATOM 0 HD21 LEU A 6 -6.257 -7.691 -1.934 1.00 63.13 H new ATOM 0 HD22 LEU A 6 -5.419 -6.584 -0.820 1.00 63.13 H new ATOM 0 HD23 LEU A 6 -4.488 -7.516 -2.017 1.00 63.13 H new ATOM 91 N ALA A 7 -0.772 -8.015 1.235 1.00 74.31 N ATOM 92 CA ALA A 7 0.222 -7.182 1.899 1.00 43.45 C ATOM 93 C ALA A 7 1.158 -6.532 0.885 1.00 61.30 C ATOM 94 O ALA A 7 1.718 -5.465 1.136 1.00 61.15 O ATOM 95 CB ALA A 7 1.017 -8.005 2.901 1.00 34.55 C ATOM 0 H ALA A 7 -0.758 -8.995 1.518 1.00 74.31 H new ATOM 0 HA ALA A 7 -0.302 -6.389 2.432 1.00 43.45 H new ATOM 0 HB1 ALA A 7 1.756 -7.369 3.389 1.00 34.55 H new ATOM 0 HB2 ALA A 7 0.341 -8.418 3.650 1.00 34.55 H new ATOM 0 HB3 ALA A 7 1.524 -8.819 2.383 1.00 34.55 H new ATOM 101 N LYS A 8 1.324 -7.184 -0.262 1.00 5.25 N ATOM 102 CA LYS A 8 2.193 -6.671 -1.315 1.00 14.42 C ATOM 103 C LYS A 8 1.716 -5.302 -1.794 1.00 24.23 C ATOM 104 O LYS A 8 2.478 -4.545 -2.395 1.00 54.52 O ATOM 105 CB LYS A 8 2.235 -7.648 -2.491 1.00 2.22 C ATOM 106 CG LYS A 8 3.612 -7.788 -3.116 1.00 65.02 C ATOM 107 CD LYS A 8 3.530 -7.895 -4.629 1.00 20.01 C ATOM 108 CE LYS A 8 3.469 -9.346 -5.082 1.00 42.34 C ATOM 109 NZ LYS A 8 4.823 -9.961 -5.161 1.00 14.55 N ATOM 0 H LYS A 8 0.868 -8.069 -0.485 1.00 5.25 H new ATOM 0 HA LYS A 8 3.197 -6.564 -0.904 1.00 14.42 H new ATOM 0 HB2 LYS A 8 1.898 -8.627 -2.151 1.00 2.22 H new ATOM 0 HB3 LYS A 8 1.531 -7.316 -3.254 1.00 2.22 H new ATOM 0 HG2 LYS A 8 4.225 -6.929 -2.844 1.00 65.02 H new ATOM 0 HG3 LYS A 8 4.107 -8.672 -2.714 1.00 65.02 H new ATOM 0 HD2 LYS A 8 2.647 -7.364 -4.985 1.00 20.01 H new ATOM 0 HD3 LYS A 8 4.397 -7.409 -5.077 1.00 20.01 H new ATOM 0 HE2 LYS A 8 2.851 -9.917 -4.389 1.00 42.34 H new ATOM 0 HE3 LYS A 8 2.988 -9.401 -6.058 1.00 42.34 H new ATOM 0 HZ1 LYS A 8 4.738 -10.949 -5.473 1.00 14.55 H new ATOM 0 HZ2 LYS A 8 5.405 -9.432 -5.841 1.00 14.55 H new ATOM 0 HZ3 LYS A 8 5.273 -9.932 -4.224 1.00 14.55 H new ATOM 123 N VAL A 9 0.453 -4.993 -1.522 1.00 51.41 N ATOM 124 CA VAL A 9 -0.124 -3.716 -1.923 1.00 14.53 C ATOM 125 C VAL A 9 -0.864 -3.057 -0.763 1.00 23.43 C ATOM 126 O VAL A 9 -1.990 -2.588 -0.918 1.00 41.02 O ATOM 127 CB VAL A 9 -1.096 -3.885 -3.106 1.00 2.11 C ATOM 128 CG1 VAL A 9 -1.380 -2.542 -3.760 1.00 55.40 C ATOM 129 CG2 VAL A 9 -0.534 -4.871 -4.119 1.00 3.22 C ATOM 0 H VAL A 9 -0.190 -5.609 -1.026 1.00 51.41 H new ATOM 0 HA VAL A 9 0.705 -3.079 -2.231 1.00 14.53 H new ATOM 0 HB VAL A 9 -2.037 -4.284 -2.727 1.00 2.11 H new ATOM 0 HG11 VAL A 9 -2.068 -2.682 -4.594 1.00 55.40 H new ATOM 0 HG12 VAL A 9 -1.827 -1.869 -3.029 1.00 55.40 H new ATOM 0 HG13 VAL A 9 -0.448 -2.112 -4.127 1.00 55.40 H new ATOM 0 HG21 VAL A 9 -1.233 -4.979 -4.948 1.00 3.22 H new ATOM 0 HG22 VAL A 9 0.421 -4.502 -4.495 1.00 3.22 H new ATOM 0 HG23 VAL A 9 -0.386 -5.839 -3.641 1.00 3.22 H new ATOM 139 N ALA A 10 -0.221 -3.027 0.400 1.00 43.51 N ATOM 140 CA ALA A 10 -0.816 -2.424 1.586 1.00 33.01 C ATOM 141 C ALA A 10 0.254 -2.032 2.598 1.00 3.22 C ATOM 142 O ALA A 10 0.684 -2.888 3.346 1.00 3.34 O ATOM 143 CB ALA A 10 -1.817 -3.381 2.218 1.00 5.33 C ATOM 0 H ALA A 10 0.712 -3.413 0.546 1.00 43.51 H new ATOM 0 HA ALA A 10 -1.339 -1.518 1.280 1.00 33.01 H new ATOM 0 HB1 ALA A 10 -2.254 -2.918 3.103 1.00 5.33 H new ATOM 0 HB2 ALA A 10 -2.605 -3.609 1.501 1.00 5.33 H new ATOM 0 HB3 ALA A 10 -1.309 -4.302 2.504 1.00 5.33 H new ATOM 168 N HIS A 12 3.150 0.173 1.426 1.00 24.12 N ATOM 169 CA HIS A 12 4.143 0.772 0.540 1.00 1.12 C ATOM 170 C HIS A 12 3.467 1.560 -0.578 1.00 13.20 C ATOM 171 O HIS A 12 4.080 2.431 -1.196 1.00 22.25 O ATOM 172 CB HIS A 12 5.046 -0.309 -0.055 1.00 33.01 C ATOM 173 CG HIS A 12 4.493 -0.933 -1.298 1.00 50.12 C ATOM 174 ND1 HIS A 12 5.202 -1.017 -2.478 1.00 50.35 N ATOM 175 CD2 HIS A 12 3.291 -1.508 -1.543 1.00 4.45 C ATOM 176 CE1 HIS A 12 4.461 -1.614 -3.394 1.00 53.34 C ATOM 177 NE2 HIS A 12 3.297 -1.922 -2.851 1.00 31.20 N ATOM 0 HA HIS A 12 4.752 1.459 1.128 1.00 1.12 H new ATOM 0 HB2 HIS A 12 6.020 0.126 -0.279 1.00 33.01 H new ATOM 0 HB3 HIS A 12 5.208 -1.087 0.691 1.00 33.01 H new ATOM 0 HD2 HIS A 12 2.479 -1.620 -0.840 1.00 4.45 H new ATOM 0 HE1 HIS A 12 4.756 -1.816 -4.413 1.00 53.34 H new ATOM 0 HE2 HIS A 12 2.527 -2.392 -3.327 1.00 31.20 H new ATOM 185 N VAL A 13 2.201 1.247 -0.834 1.00 40.22 N ATOM 186 CA VAL A 13 1.441 1.926 -1.878 1.00 5.41 C ATOM 187 C VAL A 13 1.456 3.437 -1.673 1.00 33.23 C ATOM 188 O VAL A 13 2.003 4.180 -2.487 1.00 63.41 O ATOM 189 CB VAL A 13 -0.019 1.437 -1.918 1.00 3.24 C ATOM 190 CG1 VAL A 13 -0.832 2.265 -2.901 1.00 11.53 C ATOM 191 CG2 VAL A 13 -0.076 -0.040 -2.276 1.00 1.42 C ATOM 0 H VAL A 13 1.680 0.528 -0.333 1.00 40.22 H new ATOM 0 HA VAL A 13 1.921 1.687 -2.827 1.00 5.41 H new ATOM 0 HB VAL A 13 -0.454 1.564 -0.927 1.00 3.24 H new ATOM 0 HG11 VAL A 13 -1.861 1.905 -2.916 1.00 11.53 H new ATOM 0 HG12 VAL A 13 -0.818 3.311 -2.595 1.00 11.53 H new ATOM 0 HG13 VAL A 13 -0.401 2.173 -3.898 1.00 11.53 H new ATOM 0 HG21 VAL A 13 -1.115 -0.369 -2.300 1.00 1.42 H new ATOM 0 HG22 VAL A 13 0.376 -0.195 -3.256 1.00 1.42 H new ATOM 0 HG23 VAL A 13 0.470 -0.617 -1.529 1.00 1.42 H new ATOM 201 N VAL A 14 0.849 3.886 -0.579 1.00 52.23 N ATOM 202 CA VAL A 14 0.791 5.308 -0.265 1.00 4.20 C ATOM 203 C VAL A 14 2.177 5.942 -0.333 1.00 11.32 C ATOM 204 O VAL A 14 2.317 7.123 -0.649 1.00 14.10 O ATOM 205 CB VAL A 14 0.196 5.552 1.134 1.00 60.42 C ATOM 206 CG1 VAL A 14 0.255 7.029 1.490 1.00 31.22 C ATOM 207 CG2 VAL A 14 -1.234 5.035 1.202 1.00 45.13 C ATOM 0 H VAL A 14 0.390 3.284 0.105 1.00 52.23 H new ATOM 0 HA VAL A 14 0.145 5.770 -1.011 1.00 4.20 H new ATOM 0 HB VAL A 14 0.792 5.004 1.864 1.00 60.42 H new ATOM 0 HG11 VAL A 14 -0.170 7.181 2.482 1.00 31.22 H new ATOM 0 HG12 VAL A 14 1.292 7.363 1.484 1.00 31.22 H new ATOM 0 HG13 VAL A 14 -0.315 7.602 0.759 1.00 31.22 H new ATOM 0 HG21 VAL A 14 -1.639 5.216 2.198 1.00 45.13 H new ATOM 0 HG22 VAL A 14 -1.844 5.554 0.462 1.00 45.13 H new ATOM 0 HG23 VAL A 14 -1.244 3.965 0.995 1.00 45.13 H new ATOM 217 N GLY A 15 3.201 5.147 -0.034 1.00 52.51 N ATOM 218 CA GLY A 15 4.562 5.647 -0.068 1.00 5.25 C ATOM 219 C GLY A 15 5.004 6.034 -1.465 1.00 12.45 C ATOM 220 O GLY A 15 5.801 6.956 -1.638 1.00 63.01 O ATOM 0 H GLY A 15 3.111 4.166 0.231 1.00 52.51 H new ATOM 0 HA2 GLY A 15 4.644 6.513 0.588 1.00 5.25 H new ATOM 0 HA3 GLY A 15 5.235 4.885 0.325 1.00 5.25 H new ATOM 224 N ALA A 16 4.486 5.329 -2.465 1.00 15.21 N ATOM 225 CA ALA A 16 4.830 5.605 -3.853 1.00 44.11 C ATOM 226 C ALA A 16 3.806 6.531 -4.500 1.00 71.35 C ATOM 227 O ALA A 16 4.164 7.449 -5.238 1.00 3.34 O ATOM 228 CB ALA A 16 4.940 4.306 -4.637 1.00 25.40 C ATOM 0 H ALA A 16 3.826 4.562 -2.339 1.00 15.21 H new ATOM 0 HA ALA A 16 5.796 6.109 -3.868 1.00 44.11 H new ATOM 0 HB1 ALA A 16 5.198 4.527 -5.673 1.00 25.40 H new ATOM 0 HB2 ALA A 16 5.715 3.679 -4.196 1.00 25.40 H new ATOM 0 HB3 ALA A 16 3.986 3.780 -4.605 1.00 25.40 H new ATOM 234 N ILE A 17 2.531 6.281 -4.221 1.00 41.43 N ATOM 235 CA ILE A 17 1.455 7.094 -4.776 1.00 60.41 C ATOM 236 C ILE A 17 1.642 8.567 -4.427 1.00 30.24 C ATOM 237 O ILE A 17 1.343 9.449 -5.231 1.00 62.34 O ATOM 238 CB ILE A 17 0.078 6.628 -4.268 1.00 21.41 C ATOM 239 CG1 ILE A 17 -0.167 5.170 -4.661 1.00 74.22 C ATOM 240 CG2 ILE A 17 -1.021 7.524 -4.820 1.00 20.21 C ATOM 241 CD1 ILE A 17 -0.261 4.954 -6.156 1.00 1.40 C ATOM 0 H ILE A 17 2.218 5.523 -3.615 1.00 41.43 H new ATOM 0 HA ILE A 17 1.494 6.972 -5.858 1.00 60.41 H new ATOM 0 HB ILE A 17 0.064 6.699 -3.180 1.00 21.41 H new ATOM 0 HG12 ILE A 17 0.640 4.555 -4.263 1.00 74.22 H new ATOM 0 HG13 ILE A 17 -1.090 4.826 -4.194 1.00 74.22 H new ATOM 0 HG21 ILE A 17 -1.988 7.182 -4.452 1.00 20.21 H new ATOM 0 HG22 ILE A 17 -0.851 8.550 -4.495 1.00 20.21 H new ATOM 0 HG23 ILE A 17 -1.012 7.482 -5.909 1.00 20.21 H new ATOM 0 HD11 ILE A 17 -0.435 3.898 -6.361 1.00 1.40 H new ATOM 0 HD12 ILE A 17 -1.086 5.542 -6.557 1.00 1.40 H new ATOM 0 HD13 ILE A 17 0.671 5.266 -6.628 1.00 1.40 H new ATOM 253 N ALA A 18 2.140 8.825 -3.222 1.00 24.41 N ATOM 254 CA ALA A 18 2.371 10.190 -2.767 1.00 63.11 C ATOM 255 C ALA A 18 3.578 10.805 -3.467 1.00 41.40 C ATOM 256 O ALA A 18 3.815 12.009 -3.370 1.00 23.31 O ATOM 257 CB ALA A 18 2.562 10.218 -1.259 1.00 0.13 C ATOM 0 H ALA A 18 2.391 8.106 -2.543 1.00 24.41 H new ATOM 0 HA ALA A 18 1.494 10.785 -3.022 1.00 63.11 H new ATOM 0 HB1 ALA A 18 2.734 11.244 -0.933 1.00 0.13 H new ATOM 0 HB2 ALA A 18 1.669 9.827 -0.772 1.00 0.13 H new ATOM 0 HB3 ALA A 18 3.421 9.603 -0.990 1.00 0.13 H new ATOM 263 N GLU A 19 4.338 9.971 -4.171 1.00 34.42 N ATOM 264 CA GLU A 19 5.521 10.434 -4.885 1.00 0.45 C ATOM 265 C GLU A 19 5.132 11.163 -6.167 1.00 44.04 C ATOM 266 O GLU A 19 5.587 12.279 -6.423 1.00 71.15 O ATOM 267 CB GLU A 19 6.441 9.256 -5.213 1.00 75.33 C ATOM 268 CG GLU A 19 7.903 9.644 -5.345 1.00 25.42 C ATOM 269 CD GLU A 19 8.455 9.371 -6.731 1.00 3.52 C ATOM 270 OE1 GLU A 19 7.900 9.915 -7.709 1.00 25.51 O ATOM 271 OE2 GLU A 19 9.445 8.616 -6.837 1.00 70.04 O ATOM 0 H GLU A 19 4.155 8.972 -4.262 1.00 34.42 H new ATOM 0 HA GLU A 19 6.054 11.131 -4.239 1.00 0.45 H new ATOM 0 HB2 GLU A 19 6.343 8.501 -4.433 1.00 75.33 H new ATOM 0 HB3 GLU A 19 6.110 8.796 -6.144 1.00 75.33 H new ATOM 0 HG2 GLU A 19 8.016 10.703 -5.115 1.00 25.42 H new ATOM 0 HG3 GLU A 19 8.489 9.093 -4.609 1.00 25.42 H new ATOM 278 N HIS A 20 4.288 10.524 -6.971 1.00 63.45 N ATOM 279 CA HIS A 20 3.837 11.110 -8.229 1.00 44.11 C ATOM 280 C HIS A 20 2.780 12.181 -7.981 1.00 31.34 C ATOM 281 O HIS A 20 2.590 13.082 -8.798 1.00 2.41 O ATOM 282 CB HIS A 20 3.275 10.026 -9.149 1.00 63.40 C ATOM 283 CG HIS A 20 1.820 9.751 -8.931 1.00 52.13 C ATOM 284 ND1 HIS A 20 0.820 10.363 -9.659 1.00 2.44 N ATOM 285 CD2 HIS A 20 1.195 8.922 -8.062 1.00 3.02 C ATOM 286 CE1 HIS A 20 -0.355 9.925 -9.245 1.00 63.33 C ATOM 287 NE2 HIS A 20 -0.155 9.049 -8.278 1.00 34.34 N ATOM 0 H HIS A 20 3.902 9.600 -6.774 1.00 63.45 H new ATOM 0 HA HIS A 20 4.696 11.576 -8.712 1.00 44.11 H new ATOM 0 HB2 HIS A 20 3.428 10.326 -10.186 1.00 63.40 H new ATOM 0 HB3 HIS A 20 3.837 9.105 -8.997 1.00 63.40 H new ATOM 0 HD1 HIS A 20 0.966 11.047 -10.401 1.00 2.44 H new ATOM 0 HD2 HIS A 20 1.670 8.280 -7.334 1.00 3.02 H new ATOM 0 HE1 HIS A 20 -1.316 10.231 -9.632 1.00 63.33 H new ATOM 295 N PHE A 21 2.093 12.077 -6.847 1.00 70.25 N ATOM 296 CA PHE A 21 1.054 13.035 -6.491 1.00 53.35 C ATOM 297 C PHE A 21 1.417 13.783 -5.212 1.00 63.21 C ATOM 298 O PHE A 21 0.586 14.075 -4.389 1.00 53.43 O ATOM 299 CB PHE A 21 -0.288 12.322 -6.315 1.00 14.13 C ATOM 300 CG PHE A 21 -1.434 13.024 -6.987 1.00 22.41 C ATOM 301 CD1 PHE A 21 -1.604 14.391 -6.846 1.00 40.02 C ATOM 302 CD2 PHE A 21 -2.340 12.315 -7.759 1.00 34.24 C ATOM 303 CE1 PHE A 21 -2.656 15.040 -7.464 1.00 51.34 C ATOM 304 CE2 PHE A 21 -3.394 12.959 -8.379 1.00 32.43 C ATOM 305 CZ PHE A 21 -3.553 14.322 -8.231 1.00 13.33 C ATOM 0 H PHE A 21 2.238 11.338 -6.159 1.00 70.25 H new ATOM 0 HA PHE A 21 0.970 13.759 -7.302 1.00 53.35 H new ATOM 0 HB2 PHE A 21 -0.208 11.311 -6.714 1.00 14.13 H new ATOM 0 HB3 PHE A 21 -0.504 12.229 -5.251 1.00 14.13 H new ATOM 0 HD1 PHE A 21 -0.906 14.957 -6.246 1.00 40.02 H new ATOM 0 HD2 PHE A 21 -2.221 11.248 -7.878 1.00 34.24 H new ATOM 0 HE1 PHE A 21 -2.777 16.107 -7.348 1.00 51.34 H new ATOM 0 HE2 PHE A 21 -4.093 12.396 -8.979 1.00 32.43 H new ATOM 0 HZ PHE A 21 -4.377 14.826 -8.714 1.00 13.33 H new