USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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 HE2:sc= -0.774 K(o=-0.77,f=-1.3) USER MOD Single : A 20 HIS : no HE2:sc= -0.895 X(o=-0.89,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.222 -15.621 0.545 1.00 73.15 N ATOM 11 CA LEU A 2 -5.659 -14.474 -0.242 1.00 41.44 C ATOM 12 C LEU A 2 -5.055 -13.181 0.297 1.00 51.21 C ATOM 13 O LEU A 2 -4.293 -12.503 -0.395 1.00 73.35 O ATOM 14 CB LEU A 2 -7.186 -14.377 -0.236 1.00 52.41 C ATOM 15 CG LEU A 2 -7.828 -13.809 -1.502 1.00 74.33 C ATOM 16 CD1 LEU A 2 -9.223 -14.385 -1.697 1.00 63.42 C ATOM 17 CD2 LEU A 2 -7.881 -12.290 -1.438 1.00 62.13 C ATOM 0 HA LEU A 2 -5.314 -14.616 -1.266 1.00 41.44 H new ATOM 0 HB2 LEU A 2 -7.593 -15.373 -0.062 1.00 52.41 H new ATOM 0 HB3 LEU A 2 -7.487 -13.758 0.609 1.00 52.41 H new ATOM 0 HG LEU A 2 -7.215 -14.095 -2.357 1.00 74.33 H new ATOM 0 HD11 LEU A 2 -9.665 -13.970 -2.603 1.00 63.42 H new ATOM 0 HD12 LEU A 2 -9.159 -15.469 -1.789 1.00 63.42 H new ATOM 0 HD13 LEU A 2 -9.845 -14.129 -0.840 1.00 63.42 H new ATOM 0 HD21 LEU A 2 -8.341 -11.903 -2.347 1.00 62.13 H new ATOM 0 HD22 LEU A 2 -8.470 -11.983 -0.574 1.00 62.13 H new ATOM 0 HD23 LEU A 2 -6.870 -11.894 -1.346 1.00 62.13 H new ATOM 29 N PHE A 3 -5.397 -12.846 1.536 1.00 22.12 N ATOM 30 CA PHE A 3 -4.886 -11.635 2.169 1.00 72.51 C ATOM 31 C PHE A 3 -3.372 -11.710 2.346 1.00 71.51 C ATOM 32 O PHE A 3 -2.684 -10.690 2.345 1.00 35.42 O ATOM 33 CB PHE A 3 -5.560 -11.421 3.526 1.00 53.41 C ATOM 34 CG PHE A 3 -5.759 -9.974 3.875 1.00 43.41 C ATOM 35 CD1 PHE A 3 -4.694 -9.198 4.304 1.00 32.54 C ATOM 36 CD2 PHE A 3 -7.011 -9.389 3.773 1.00 43.43 C ATOM 37 CE1 PHE A 3 -4.874 -7.866 4.627 1.00 44.05 C ATOM 38 CE2 PHE A 3 -7.196 -8.057 4.092 1.00 74.33 C ATOM 39 CZ PHE A 3 -6.127 -7.295 4.520 1.00 23.24 C ATOM 0 H PHE A 3 -6.026 -13.395 2.122 1.00 22.12 H new ATOM 0 HA PHE A 3 -5.116 -10.791 1.519 1.00 72.51 H new ATOM 0 HB2 PHE A 3 -6.528 -11.923 3.525 1.00 53.41 H new ATOM 0 HB3 PHE A 3 -4.957 -11.894 4.301 1.00 53.41 H new ATOM 0 HD1 PHE A 3 -3.712 -9.639 4.387 1.00 32.54 H new ATOM 0 HD2 PHE A 3 -7.851 -9.980 3.441 1.00 43.43 H new ATOM 0 HE1 PHE A 3 -4.036 -7.273 4.962 1.00 44.05 H new ATOM 0 HE2 PHE A 3 -8.176 -7.612 4.007 1.00 74.33 H new ATOM 0 HZ PHE A 3 -6.270 -6.254 4.771 1.00 23.24 H new ATOM 49 N GLY A 4 -2.860 -12.929 2.498 1.00 12.54 N ATOM 50 CA GLY A 4 -1.432 -13.116 2.676 1.00 54.11 C ATOM 51 C GLY A 4 -0.618 -12.412 1.608 1.00 74.45 C ATOM 52 O GLY A 4 0.522 -12.014 1.847 1.00 1.21 O ATOM 0 H GLY A 4 -3.409 -13.789 2.501 1.00 12.54 H new ATOM 0 HA2 GLY A 4 -1.139 -12.742 3.657 1.00 54.11 H new ATOM 0 HA3 GLY A 4 -1.203 -14.182 2.660 1.00 54.11 H new ATOM 56 N VAL A 5 -1.204 -12.259 0.425 1.00 63.43 N ATOM 57 CA VAL A 5 -0.526 -11.600 -0.686 1.00 15.13 C ATOM 58 C VAL A 5 -0.935 -10.135 -0.786 1.00 62.30 C ATOM 59 O VAL A 5 -0.190 -9.306 -1.311 1.00 71.43 O ATOM 60 CB VAL A 5 -0.829 -12.300 -2.023 1.00 43.14 C ATOM 61 CG1 VAL A 5 -0.140 -11.577 -3.172 1.00 70.51 C ATOM 62 CG2 VAL A 5 -0.403 -13.760 -1.969 1.00 40.54 C ATOM 0 H VAL A 5 -2.147 -12.582 0.211 1.00 63.43 H new ATOM 0 HA VAL A 5 0.544 -11.663 -0.487 1.00 15.13 H new ATOM 0 HB VAL A 5 -1.905 -12.266 -2.196 1.00 43.14 H new ATOM 0 HG11 VAL A 5 -0.365 -12.086 -4.109 1.00 70.51 H new ATOM 0 HG12 VAL A 5 -0.498 -10.549 -3.222 1.00 70.51 H new ATOM 0 HG13 VAL A 5 0.938 -11.578 -3.009 1.00 70.51 H new ATOM 0 HG21 VAL A 5 -0.625 -14.239 -2.923 1.00 40.54 H new ATOM 0 HG22 VAL A 5 0.668 -13.820 -1.773 1.00 40.54 H new ATOM 0 HG23 VAL A 5 -0.946 -14.268 -1.172 1.00 40.54 H new ATOM 72 N LEU A 6 -2.122 -9.822 -0.280 1.00 44.05 N ATOM 73 CA LEU A 6 -2.631 -8.455 -0.312 1.00 63.31 C ATOM 74 C LEU A 6 -1.644 -7.491 0.338 1.00 55.43 C ATOM 75 O LEU A 6 -1.623 -6.302 0.022 1.00 53.31 O ATOM 76 CB LEU A 6 -3.984 -8.377 0.399 1.00 43.32 C ATOM 77 CG LEU A 6 -5.218 -8.543 -0.487 1.00 51.43 C ATOM 78 CD1 LEU A 6 -6.469 -8.698 0.363 1.00 35.01 C ATOM 79 CD2 LEU A 6 -5.359 -7.360 -1.434 1.00 51.24 C ATOM 0 H LEU A 6 -2.750 -10.496 0.157 1.00 44.05 H new ATOM 0 HA LEU A 6 -2.759 -8.165 -1.355 1.00 63.31 H new ATOM 0 HB2 LEU A 6 -4.010 -9.145 1.172 1.00 43.32 H new ATOM 0 HB3 LEU A 6 -4.051 -7.414 0.904 1.00 43.32 H new ATOM 0 HG LEU A 6 -5.093 -9.447 -1.083 1.00 51.43 H new ATOM 0 HD11 LEU A 6 -7.337 -8.815 -0.285 1.00 35.01 H new ATOM 0 HD12 LEU A 6 -6.370 -9.578 0.999 1.00 35.01 H new ATOM 0 HD13 LEU A 6 -6.598 -7.813 0.986 1.00 35.01 H new ATOM 0 HD21 LEU A 6 -6.243 -7.496 -2.057 1.00 51.24 H new ATOM 0 HD22 LEU A 6 -5.460 -6.441 -0.856 1.00 51.24 H new ATOM 0 HD23 LEU A 6 -4.475 -7.294 -2.068 1.00 51.24 H new ATOM 91 N ALA A 7 -0.828 -8.012 1.247 1.00 25.43 N ATOM 92 CA ALA A 7 0.165 -7.199 1.939 1.00 62.32 C ATOM 93 C ALA A 7 1.162 -6.596 0.956 1.00 20.45 C ATOM 94 O ALA A 7 1.736 -5.537 1.209 1.00 15.32 O ATOM 95 CB ALA A 7 0.890 -8.031 2.987 1.00 4.21 C ATOM 0 H ALA A 7 -0.835 -8.994 1.522 1.00 25.43 H new ATOM 0 HA ALA A 7 -0.354 -6.380 2.437 1.00 62.32 H new ATOM 0 HB1 ALA A 7 1.629 -7.412 3.496 1.00 4.21 H new ATOM 0 HB2 ALA A 7 0.170 -8.409 3.713 1.00 4.21 H new ATOM 0 HB3 ALA A 7 1.391 -8.869 2.503 1.00 4.21 H new ATOM 101 N LYS A 8 1.366 -7.277 -0.166 1.00 61.44 N ATOM 102 CA LYS A 8 2.294 -6.809 -1.188 1.00 20.31 C ATOM 103 C LYS A 8 1.864 -5.450 -1.732 1.00 65.21 C ATOM 104 O LYS A 8 2.662 -4.730 -2.331 1.00 64.13 O ATOM 105 CB LYS A 8 2.381 -7.824 -2.331 1.00 40.31 C ATOM 106 CG LYS A 8 3.789 -8.014 -2.870 1.00 52.11 C ATOM 107 CD LYS A 8 3.848 -9.137 -3.891 1.00 31.22 C ATOM 108 CE LYS A 8 5.248 -9.296 -4.464 1.00 60.25 C ATOM 109 NZ LYS A 8 5.425 -10.613 -5.137 1.00 50.44 N ATOM 0 H LYS A 8 0.900 -8.156 -0.391 1.00 61.44 H new ATOM 0 HA LYS A 8 3.277 -6.703 -0.729 1.00 20.31 H new ATOM 0 HB2 LYS A 8 2.002 -8.785 -1.982 1.00 40.31 H new ATOM 0 HB3 LYS A 8 1.730 -7.500 -3.144 1.00 40.31 H new ATOM 0 HG2 LYS A 8 4.133 -7.086 -3.328 1.00 52.11 H new ATOM 0 HG3 LYS A 8 4.468 -8.234 -2.046 1.00 52.11 H new ATOM 0 HD2 LYS A 8 3.536 -10.071 -3.424 1.00 31.22 H new ATOM 0 HD3 LYS A 8 3.144 -8.934 -4.698 1.00 31.22 H new ATOM 0 HE2 LYS A 8 5.442 -8.495 -5.177 1.00 60.25 H new ATOM 0 HE3 LYS A 8 5.982 -9.195 -3.664 1.00 60.25 H new ATOM 0 HZ1 LYS A 8 6.392 -10.683 -5.514 1.00 50.44 H new ATOM 0 HZ2 LYS A 8 5.265 -11.378 -4.451 1.00 50.44 H new ATOM 0 HZ3 LYS A 8 4.742 -10.699 -5.917 1.00 50.44 H new ATOM 123 N VAL A 9 0.598 -5.107 -1.518 1.00 42.42 N ATOM 124 CA VAL A 9 0.062 -3.833 -1.985 1.00 24.02 C ATOM 125 C VAL A 9 -0.779 -3.162 -0.905 1.00 44.40 C ATOM 126 O VAL A 9 -1.897 -2.718 -1.162 1.00 22.22 O ATOM 127 CB VAL A 9 -0.797 -4.015 -3.250 1.00 3.34 C ATOM 128 CG1 VAL A 9 -1.022 -2.678 -3.940 1.00 71.30 C ATOM 129 CG2 VAL A 9 -0.144 -5.010 -4.199 1.00 53.21 C ATOM 0 H VAL A 9 -0.076 -5.693 -1.025 1.00 42.42 H new ATOM 0 HA VAL A 9 0.916 -3.199 -2.223 1.00 24.02 H new ATOM 0 HB VAL A 9 -1.768 -4.412 -2.954 1.00 3.34 H new ATOM 0 HG11 VAL A 9 -1.631 -2.827 -4.832 1.00 71.30 H new ATOM 0 HG12 VAL A 9 -1.535 -1.999 -3.259 1.00 71.30 H new ATOM 0 HG13 VAL A 9 -0.061 -2.249 -4.224 1.00 71.30 H new ATOM 0 HG21 VAL A 9 -0.765 -5.126 -5.087 1.00 53.21 H new ATOM 0 HG22 VAL A 9 0.841 -4.643 -4.490 1.00 53.21 H new ATOM 0 HG23 VAL A 9 -0.040 -5.974 -3.700 1.00 53.21 H new ATOM 139 N ALA A 10 -0.231 -3.089 0.304 1.00 31.31 N ATOM 140 CA ALA A 10 -0.930 -2.470 1.423 1.00 23.31 C ATOM 141 C ALA A 10 0.048 -2.051 2.516 1.00 35.41 C ATOM 142 O ALA A 10 0.428 -2.895 3.306 1.00 61.15 O ATOM 143 CB ALA A 10 -1.976 -3.421 1.984 1.00 71.23 C ATOM 0 H ALA A 10 0.695 -3.451 0.533 1.00 31.31 H new ATOM 0 HA ALA A 10 -1.430 -1.574 1.056 1.00 23.31 H new ATOM 0 HB1 ALA A 10 -2.490 -2.945 2.819 1.00 71.23 H new ATOM 0 HB2 ALA A 10 -2.699 -3.667 1.206 1.00 71.23 H new ATOM 0 HB3 ALA A 10 -1.490 -4.333 2.330 1.00 71.23 H new ATOM 168 N HIS A 12 3.006 0.154 1.569 1.00 34.44 N ATOM 169 CA HIS A 12 4.069 0.740 0.762 1.00 4.55 C ATOM 170 C HIS A 12 3.491 1.520 -0.415 1.00 22.32 C ATOM 171 O HIS A 12 4.149 2.397 -0.975 1.00 34.11 O ATOM 172 CB HIS A 12 5.013 -0.350 0.254 1.00 72.33 C ATOM 173 CG HIS A 12 4.535 -1.019 -0.998 1.00 42.55 C ATOM 174 ND1 HIS A 12 5.314 -1.141 -2.130 1.00 53.14 N ATOM 175 CD2 HIS A 12 3.352 -1.604 -1.293 1.00 73.53 C ATOM 176 CE1 HIS A 12 4.628 -1.771 -3.067 1.00 22.42 C ATOM 177 NE2 HIS A 12 3.435 -2.064 -2.584 1.00 51.34 N ATOM 0 HA HIS A 12 4.630 1.431 1.391 1.00 4.55 H new ATOM 0 HB2 HIS A 12 5.995 0.087 0.071 1.00 72.33 H new ATOM 0 HB3 HIS A 12 5.139 -1.102 1.033 1.00 72.33 H new ATOM 0 HD1 HIS A 12 6.270 -0.799 -2.228 1.00 53.14 H new ATOM 0 HD2 HIS A 12 2.500 -1.693 -0.635 1.00 73.53 H new ATOM 0 HE1 HIS A 12 4.983 -2.006 -4.059 1.00 22.42 H new ATOM 185 N VAL A 13 2.257 1.193 -0.785 1.00 65.23 N ATOM 186 CA VAL A 13 1.590 1.862 -1.897 1.00 12.54 C ATOM 187 C VAL A 13 1.552 3.372 -1.685 1.00 63.31 C ATOM 188 O VAL A 13 1.887 4.144 -2.583 1.00 41.05 O ATOM 189 CB VAL A 13 0.152 1.344 -2.082 1.00 13.43 C ATOM 190 CG1 VAL A 13 -0.573 2.149 -3.150 1.00 22.32 C ATOM 191 CG2 VAL A 13 0.160 -0.136 -2.432 1.00 4.13 C ATOM 0 H VAL A 13 1.699 0.470 -0.332 1.00 65.23 H new ATOM 0 HA VAL A 13 2.167 1.638 -2.794 1.00 12.54 H new ATOM 0 HB VAL A 13 -0.384 1.469 -1.141 1.00 13.43 H new ATOM 0 HG11 VAL A 13 -1.588 1.768 -3.267 1.00 22.32 H new ATOM 0 HG12 VAL A 13 -0.611 3.197 -2.853 1.00 22.32 H new ATOM 0 HG13 VAL A 13 -0.041 2.059 -4.097 1.00 22.32 H new ATOM 0 HG21 VAL A 13 -0.865 -0.485 -2.559 1.00 4.13 H new ATOM 0 HG22 VAL A 13 0.713 -0.288 -3.359 1.00 4.13 H new ATOM 0 HG23 VAL A 13 0.638 -0.697 -1.629 1.00 4.13 H new ATOM 201 N VAL A 14 1.142 3.787 -0.491 1.00 34.55 N ATOM 202 CA VAL A 14 1.062 5.204 -0.159 1.00 71.03 C ATOM 203 C VAL A 14 2.368 5.919 -0.484 1.00 71.31 C ATOM 204 O VAL A 14 2.372 6.960 -1.139 1.00 24.40 O ATOM 205 CB VAL A 14 0.729 5.414 1.330 1.00 43.53 C ATOM 206 CG1 VAL A 14 0.712 6.898 1.669 1.00 22.40 C ATOM 207 CG2 VAL A 14 -0.602 4.764 1.675 1.00 42.21 C ATOM 0 H VAL A 14 0.860 3.161 0.263 1.00 34.55 H new ATOM 0 HA VAL A 14 0.260 5.626 -0.765 1.00 71.03 H new ATOM 0 HB VAL A 14 1.505 4.938 1.929 1.00 43.53 H new ATOM 0 HG11 VAL A 14 0.475 7.027 2.725 1.00 22.40 H new ATOM 0 HG12 VAL A 14 1.691 7.330 1.461 1.00 22.40 H new ATOM 0 HG13 VAL A 14 -0.042 7.401 1.064 1.00 22.40 H new ATOM 0 HG21 VAL A 14 -0.821 4.922 2.731 1.00 42.21 H new ATOM 0 HG22 VAL A 14 -1.392 5.209 1.070 1.00 42.21 H new ATOM 0 HG23 VAL A 14 -0.548 3.694 1.472 1.00 42.21 H new ATOM 217 N GLY A 15 3.478 5.353 -0.019 1.00 11.10 N ATOM 218 CA GLY A 15 4.777 5.949 -0.270 1.00 14.41 C ATOM 219 C GLY A 15 5.046 6.151 -1.748 1.00 14.11 C ATOM 220 O GLY A 15 5.856 6.996 -2.128 1.00 25.41 O ATOM 0 H GLY A 15 3.500 4.492 0.527 1.00 11.10 H new ATOM 0 HA2 GLY A 15 4.838 6.909 0.242 1.00 14.41 H new ATOM 0 HA3 GLY A 15 5.554 5.312 0.154 1.00 14.41 H new ATOM 224 N ALA A 16 4.366 5.373 -2.583 1.00 63.14 N ATOM 225 CA ALA A 16 4.537 5.470 -4.027 1.00 63.32 C ATOM 226 C ALA A 16 3.554 6.468 -4.630 1.00 1.15 C ATOM 227 O ALA A 16 3.951 7.396 -5.335 1.00 42.40 O ATOM 228 CB ALA A 16 4.366 4.103 -4.673 1.00 32.40 C ATOM 0 H ALA A 16 3.692 4.669 -2.284 1.00 63.14 H new ATOM 0 HA ALA A 16 5.547 5.829 -4.224 1.00 63.32 H new ATOM 0 HB1 ALA A 16 4.496 4.191 -5.752 1.00 32.40 H new ATOM 0 HB2 ALA A 16 5.111 3.416 -4.272 1.00 32.40 H new ATOM 0 HB3 ALA A 16 3.368 3.721 -4.458 1.00 32.40 H new ATOM 234 N ILE A 17 2.270 6.272 -4.348 1.00 62.32 N ATOM 235 CA ILE A 17 1.231 7.155 -4.863 1.00 45.30 C ATOM 236 C ILE A 17 1.498 8.604 -4.471 1.00 5.13 C ATOM 237 O ILE A 17 1.222 9.527 -5.237 1.00 32.23 O ATOM 238 CB ILE A 17 -0.162 6.745 -4.350 1.00 65.33 C ATOM 239 CG1 ILE A 17 -0.484 5.311 -4.778 1.00 32.32 C ATOM 240 CG2 ILE A 17 -1.220 7.708 -4.865 1.00 21.20 C ATOM 241 CD1 ILE A 17 -1.845 4.836 -4.320 1.00 32.32 C ATOM 0 H ILE A 17 1.925 5.509 -3.766 1.00 62.32 H new ATOM 0 HA ILE A 17 1.250 7.065 -5.949 1.00 45.30 H new ATOM 0 HB ILE A 17 -0.160 6.788 -3.261 1.00 65.33 H new ATOM 0 HG12 ILE A 17 -0.431 5.244 -5.865 1.00 32.32 H new ATOM 0 HG13 ILE A 17 0.279 4.642 -4.380 1.00 32.32 H new ATOM 0 HG21 ILE A 17 -2.199 7.405 -4.494 1.00 21.20 H new ATOM 0 HG22 ILE A 17 -0.995 8.716 -4.516 1.00 21.20 H new ATOM 0 HG23 ILE A 17 -1.225 7.694 -5.955 1.00 21.20 H new ATOM 0 HD11 ILE A 17 -2.006 3.812 -4.658 1.00 32.32 H new ATOM 0 HD12 ILE A 17 -1.895 4.870 -3.232 1.00 32.32 H new ATOM 0 HD13 ILE A 17 -2.616 5.482 -4.739 1.00 32.32 H new ATOM 253 N ALA A 18 2.040 8.796 -3.272 1.00 54.33 N ATOM 254 CA ALA A 18 2.348 10.133 -2.779 1.00 51.42 C ATOM 255 C ALA A 18 3.570 10.711 -3.486 1.00 10.11 C ATOM 256 O ALA A 18 3.835 11.910 -3.407 1.00 52.15 O ATOM 257 CB ALA A 18 2.572 10.102 -1.275 1.00 54.41 C ATOM 0 H ALA A 18 2.274 8.043 -2.625 1.00 54.33 H new ATOM 0 HA ALA A 18 1.497 10.778 -2.995 1.00 51.42 H new ATOM 0 HB1 ALA A 18 2.801 11.107 -0.920 1.00 54.41 H new ATOM 0 HB2 ALA A 18 1.671 9.739 -0.780 1.00 54.41 H new ATOM 0 HB3 ALA A 18 3.405 9.437 -1.045 1.00 54.41 H new ATOM 263 N GLU A 19 4.311 9.849 -4.175 1.00 0.33 N ATOM 264 CA GLU A 19 5.506 10.275 -4.894 1.00 2.32 C ATOM 265 C GLU A 19 5.136 11.077 -6.139 1.00 12.02 C ATOM 266 O GLU A 19 5.664 12.165 -6.369 1.00 60.21 O ATOM 267 CB GLU A 19 6.351 9.061 -5.289 1.00 14.45 C ATOM 268 CG GLU A 19 7.834 9.368 -5.415 1.00 25.41 C ATOM 269 CD GLU A 19 8.511 8.539 -6.490 1.00 40.32 C ATOM 270 OE1 GLU A 19 8.083 7.386 -6.709 1.00 55.21 O ATOM 271 OE2 GLU A 19 9.469 9.044 -7.113 1.00 12.04 O ATOM 0 H GLU A 19 4.105 8.853 -4.250 1.00 0.33 H new ATOM 0 HA GLU A 19 6.089 10.914 -4.231 1.00 2.32 H new ATOM 0 HB2 GLU A 19 6.213 8.275 -4.546 1.00 14.45 H new ATOM 0 HB3 GLU A 19 5.987 8.669 -6.239 1.00 14.45 H new ATOM 0 HG2 GLU A 19 7.964 10.426 -5.641 1.00 25.41 H new ATOM 0 HG3 GLU A 19 8.322 9.184 -4.458 1.00 25.41 H new ATOM 278 N HIS A 20 4.226 10.530 -6.938 1.00 53.12 N ATOM 279 CA HIS A 20 3.783 11.194 -8.159 1.00 62.12 C ATOM 280 C HIS A 20 2.785 12.303 -7.844 1.00 2.45 C ATOM 281 O HIS A 20 2.620 13.243 -8.622 1.00 43.41 O ATOM 282 CB HIS A 20 3.153 10.181 -9.115 1.00 32.21 C ATOM 283 CG HIS A 20 1.693 9.950 -8.867 1.00 3.34 C ATOM 284 ND1 HIS A 20 0.701 10.696 -9.466 1.00 45.42 N ATOM 285 CD2 HIS A 20 1.061 9.050 -8.079 1.00 14.32 C ATOM 286 CE1 HIS A 20 -0.478 10.266 -9.057 1.00 52.25 C ATOM 287 NE2 HIS A 20 -0.288 9.267 -8.214 1.00 63.34 N ATOM 0 H HIS A 20 3.781 9.629 -6.762 1.00 53.12 H new ATOM 0 HA HIS A 20 4.655 11.640 -8.637 1.00 62.12 H new ATOM 0 HB2 HIS A 20 3.289 10.528 -10.139 1.00 32.21 H new ATOM 0 HB3 HIS A 20 3.683 9.232 -9.027 1.00 32.21 H new ATOM 0 HD1 HIS A 20 0.854 11.461 -10.123 1.00 45.42 H new ATOM 0 HD2 HIS A 20 1.530 8.300 -7.459 1.00 14.32 H new ATOM 0 HE1 HIS A 20 -1.435 10.663 -9.360 1.00 52.25 H new ATOM 295 N PHE A 21 2.121 12.188 -6.699 1.00 34.01 N ATOM 296 CA PHE A 21 1.138 13.180 -6.281 1.00 51.01 C ATOM 297 C PHE A 21 1.719 14.108 -5.217 1.00 73.42 C ATOM 298 O PHE A 21 1.013 14.699 -4.436 1.00 45.52 O ATOM 299 CB PHE A 21 -0.117 12.491 -5.743 1.00 74.52 C ATOM 300 CG PHE A 21 -1.397 13.118 -6.219 1.00 62.00 C ATOM 301 CD1 PHE A 21 -1.706 13.154 -7.569 1.00 43.11 C ATOM 302 CD2 PHE A 21 -2.291 13.671 -5.317 1.00 20.23 C ATOM 303 CE1 PHE A 21 -2.881 13.731 -8.010 1.00 40.21 C ATOM 304 CE2 PHE A 21 -3.469 14.248 -5.752 1.00 15.24 C ATOM 305 CZ PHE A 21 -3.765 14.278 -7.100 1.00 22.35 C ATOM 0 H PHE A 21 2.246 11.417 -6.043 1.00 34.01 H new ATOM 0 HA PHE A 21 0.870 13.778 -7.152 1.00 51.01 H new ATOM 0 HB2 PHE A 21 -0.102 11.443 -6.042 1.00 74.52 H new ATOM 0 HB3 PHE A 21 -0.095 12.512 -4.653 1.00 74.52 H new ATOM 0 HD1 PHE A 21 -1.020 12.726 -8.285 1.00 43.11 H new ATOM 0 HD2 PHE A 21 -2.065 13.651 -4.261 1.00 20.23 H new ATOM 0 HE1 PHE A 21 -3.109 13.755 -9.066 1.00 40.21 H new ATOM 0 HE2 PHE A 21 -4.157 14.675 -5.038 1.00 15.24 H new ATOM 0 HZ PHE A 21 -4.685 14.728 -7.442 1.00 22.35 H new