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 HE2:sc= -1.67 K(o=-1.7,f=-7.4!) USER MOD Single : A 20 HIS : no HD1:sc= -0.794 X(o=-0.79,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.795 -15.611 0.207 1.00 12.31 N ATOM 11 CA LEU A 2 -5.167 -14.424 -0.555 1.00 74.15 C ATOM 12 C LEU A 2 -4.575 -13.166 0.070 1.00 30.40 C ATOM 13 O LEU A 2 -3.772 -12.469 -0.551 1.00 30.20 O ATOM 14 CB LEU A 2 -6.690 -14.300 -0.632 1.00 51.41 C ATOM 15 CG LEU A 2 -7.250 -13.689 -1.918 1.00 54.10 C ATOM 16 CD1 LEU A 2 -7.301 -14.730 -3.025 1.00 50.23 C ATOM 17 CD2 LEU A 2 -8.632 -13.102 -1.671 1.00 43.21 C ATOM 0 HA LEU A 2 -4.765 -14.530 -1.563 1.00 74.15 H new ATOM 0 HB2 LEU A 2 -7.122 -15.293 -0.507 1.00 51.41 H new ATOM 0 HB3 LEU A 2 -7.028 -13.697 0.210 1.00 51.41 H new ATOM 0 HG LEU A 2 -6.587 -12.884 -2.235 1.00 54.10 H new ATOM 0 HD11 LEU A 2 -7.702 -14.277 -3.932 1.00 50.23 H new ATOM 0 HD12 LEU A 2 -6.296 -15.104 -3.220 1.00 50.23 H new ATOM 0 HD13 LEU A 2 -7.942 -15.556 -2.718 1.00 50.23 H new ATOM 0 HD21 LEU A 2 -9.015 -12.672 -2.596 1.00 43.21 H new ATOM 0 HD22 LEU A 2 -9.306 -13.888 -1.330 1.00 43.21 H new ATOM 0 HD23 LEU A 2 -8.566 -12.325 -0.909 1.00 43.21 H new ATOM 29 N PHE A 3 -4.973 -12.881 1.306 1.00 22.41 N ATOM 30 CA PHE A 3 -4.480 -11.708 2.017 1.00 35.25 C ATOM 31 C PHE A 3 -2.957 -11.732 2.118 1.00 42.45 C ATOM 32 O PHE A 3 -2.312 -10.688 2.190 1.00 54.55 O ATOM 33 CB PHE A 3 -5.093 -11.639 3.418 1.00 65.03 C ATOM 34 CG PHE A 3 -5.858 -10.372 3.675 1.00 73.01 C ATOM 35 CD1 PHE A 3 -5.217 -9.248 4.167 1.00 3.31 C ATOM 36 CD2 PHE A 3 -7.220 -10.307 3.426 1.00 61.01 C ATOM 37 CE1 PHE A 3 -5.918 -8.080 4.405 1.00 45.51 C ATOM 38 CE2 PHE A 3 -7.926 -9.143 3.662 1.00 43.21 C ATOM 39 CZ PHE A 3 -7.274 -8.028 4.153 1.00 41.43 C ATOM 0 H PHE A 3 -5.636 -13.447 1.836 1.00 22.41 H new ATOM 0 HA PHE A 3 -4.776 -10.823 1.454 1.00 35.25 H new ATOM 0 HB2 PHE A 3 -5.759 -12.491 3.557 1.00 65.03 H new ATOM 0 HB3 PHE A 3 -4.299 -11.731 4.159 1.00 65.03 H new ATOM 0 HD1 PHE A 3 -4.156 -9.284 4.367 1.00 3.31 H new ATOM 0 HD2 PHE A 3 -7.735 -11.176 3.043 1.00 61.01 H new ATOM 0 HE1 PHE A 3 -5.405 -7.210 4.787 1.00 45.51 H new ATOM 0 HE2 PHE A 3 -8.987 -9.105 3.463 1.00 43.21 H new ATOM 0 HZ PHE A 3 -7.824 -7.118 4.339 1.00 41.43 H new ATOM 49 N GLY A 4 -2.389 -12.935 2.121 1.00 41.33 N ATOM 50 CA GLY A 4 -0.949 -13.073 2.213 1.00 23.53 C ATOM 51 C GLY A 4 -0.217 -12.227 1.190 1.00 62.24 C ATOM 52 O GLY A 4 0.899 -11.769 1.435 1.00 11.12 O ATOM 0 H GLY A 4 -2.901 -13.815 2.061 1.00 41.33 H new ATOM 0 HA2 GLY A 4 -0.624 -12.789 3.214 1.00 23.53 H new ATOM 0 HA3 GLY A 4 -0.678 -14.120 2.074 1.00 23.53 H new ATOM 56 N VAL A 5 -0.847 -12.020 0.037 1.00 34.43 N ATOM 57 CA VAL A 5 -0.249 -11.223 -1.027 1.00 52.24 C ATOM 58 C VAL A 5 -0.764 -9.788 -0.995 1.00 64.21 C ATOM 59 O VAL A 5 -0.111 -8.872 -1.496 1.00 32.05 O ATOM 60 CB VAL A 5 -0.539 -11.830 -2.413 1.00 34.30 C ATOM 61 CG1 VAL A 5 0.062 -10.967 -3.511 1.00 12.23 C ATOM 62 CG2 VAL A 5 -0.009 -13.254 -2.492 1.00 41.02 C ATOM 0 H VAL A 5 -1.770 -12.393 -0.183 1.00 34.43 H new ATOM 0 HA VAL A 5 0.827 -11.223 -0.856 1.00 52.24 H new ATOM 0 HB VAL A 5 -1.619 -11.860 -2.558 1.00 34.30 H new ATOM 0 HG11 VAL A 5 -0.153 -11.412 -4.482 1.00 12.23 H new ATOM 0 HG12 VAL A 5 -0.370 -9.967 -3.466 1.00 12.23 H new ATOM 0 HG13 VAL A 5 1.141 -10.902 -3.373 1.00 12.23 H new ATOM 0 HG21 VAL A 5 -0.222 -13.668 -3.478 1.00 41.02 H new ATOM 0 HG22 VAL A 5 1.068 -13.251 -2.325 1.00 41.02 H new ATOM 0 HG23 VAL A 5 -0.493 -13.865 -1.730 1.00 41.02 H new ATOM 72 N LEU A 6 -1.938 -9.600 -0.403 1.00 31.41 N ATOM 73 CA LEU A 6 -2.540 -8.276 -0.304 1.00 41.43 C ATOM 74 C LEU A 6 -1.570 -7.280 0.322 1.00 25.41 C ATOM 75 O LEU A 6 -1.637 -6.081 0.055 1.00 34.34 O ATOM 76 CB LEU A 6 -3.827 -8.339 0.522 1.00 23.55 C ATOM 77 CG LEU A 6 -5.119 -8.563 -0.264 1.00 44.35 C ATOM 78 CD1 LEU A 6 -6.303 -8.696 0.681 1.00 32.13 C ATOM 79 CD2 LEU A 6 -5.347 -7.425 -1.249 1.00 60.13 C ATOM 0 H LEU A 6 -2.492 -10.348 0.015 1.00 31.41 H new ATOM 0 HA LEU A 6 -2.778 -7.938 -1.312 1.00 41.43 H new ATOM 0 HB2 LEU A 6 -3.727 -9.141 1.253 1.00 23.55 H new ATOM 0 HB3 LEU A 6 -3.922 -7.408 1.081 1.00 23.55 H new ATOM 0 HG LEU A 6 -5.023 -9.492 -0.826 1.00 44.35 H new ATOM 0 HD11 LEU A 6 -7.214 -8.855 0.103 1.00 32.13 H new ATOM 0 HD12 LEU A 6 -6.143 -9.544 1.347 1.00 32.13 H new ATOM 0 HD13 LEU A 6 -6.402 -7.785 1.271 1.00 32.13 H new ATOM 0 HD21 LEU A 6 -6.271 -7.600 -1.800 1.00 60.13 H new ATOM 0 HD22 LEU A 6 -5.422 -6.483 -0.706 1.00 60.13 H new ATOM 0 HD23 LEU A 6 -4.512 -7.376 -1.948 1.00 60.13 H new ATOM 91 N ALA A 7 -0.665 -7.787 1.154 1.00 31.22 N ATOM 92 CA ALA A 7 0.323 -6.943 1.815 1.00 75.33 C ATOM 93 C ALA A 7 1.195 -6.218 0.796 1.00 65.33 C ATOM 94 O ALA A 7 1.738 -5.149 1.076 1.00 52.03 O ATOM 95 CB ALA A 7 1.185 -7.775 2.753 1.00 75.11 C ATOM 0 H ALA A 7 -0.596 -8.778 1.386 1.00 31.22 H new ATOM 0 HA ALA A 7 -0.209 -6.192 2.399 1.00 75.33 H new ATOM 0 HB1 ALA A 7 1.918 -7.132 3.240 1.00 75.11 H new ATOM 0 HB2 ALA A 7 0.554 -8.242 3.509 1.00 75.11 H new ATOM 0 HB3 ALA A 7 1.701 -8.548 2.183 1.00 75.11 H new ATOM 101 N LYS A 8 1.326 -6.806 -0.389 1.00 22.44 N ATOM 102 CA LYS A 8 2.132 -6.216 -1.451 1.00 63.24 C ATOM 103 C LYS A 8 1.533 -4.893 -1.917 1.00 25.42 C ATOM 104 O LYS A 8 2.192 -4.109 -2.602 1.00 73.41 O ATOM 105 CB LYS A 8 2.242 -7.183 -2.633 1.00 72.31 C ATOM 106 CG LYS A 8 3.640 -7.270 -3.220 1.00 1.25 C ATOM 107 CD LYS A 8 3.777 -6.404 -4.461 1.00 5.44 C ATOM 108 CE LYS A 8 3.557 -7.211 -5.731 1.00 44.30 C ATOM 109 NZ LYS A 8 2.386 -6.715 -6.507 1.00 30.44 N ATOM 0 H LYS A 8 0.884 -7.691 -0.638 1.00 22.44 H new ATOM 0 HA LYS A 8 3.128 -6.023 -1.053 1.00 63.24 H new ATOM 0 HB2 LYS A 8 1.931 -8.176 -2.309 1.00 72.31 H new ATOM 0 HB3 LYS A 8 1.548 -6.870 -3.413 1.00 72.31 H new ATOM 0 HG2 LYS A 8 4.370 -6.956 -2.473 1.00 1.25 H new ATOM 0 HG3 LYS A 8 3.867 -8.306 -3.471 1.00 1.25 H new ATOM 0 HD2 LYS A 8 3.056 -5.588 -4.418 1.00 5.44 H new ATOM 0 HD3 LYS A 8 4.769 -5.952 -4.483 1.00 5.44 H new ATOM 0 HE2 LYS A 8 4.451 -7.162 -6.352 1.00 44.30 H new ATOM 0 HE3 LYS A 8 3.405 -8.259 -5.474 1.00 44.30 H new ATOM 0 HZ1 LYS A 8 2.269 -7.291 -7.365 1.00 30.44 H new ATOM 0 HZ2 LYS A 8 1.528 -6.785 -5.924 1.00 30.44 H new ATOM 0 HZ3 LYS A 8 2.542 -5.722 -6.775 1.00 30.44 H new ATOM 123 N VAL A 9 0.282 -4.649 -1.541 1.00 62.41 N ATOM 124 CA VAL A 9 -0.404 -3.420 -1.919 1.00 32.31 C ATOM 125 C VAL A 9 -1.236 -2.877 -0.762 1.00 60.22 C ATOM 126 O VAL A 9 -2.420 -2.584 -0.921 1.00 13.55 O ATOM 127 CB VAL A 9 -1.321 -3.639 -3.137 1.00 71.14 C ATOM 128 CG1 VAL A 9 -2.441 -4.609 -2.794 1.00 73.33 C ATOM 129 CG2 VAL A 9 -1.883 -2.314 -3.626 1.00 71.04 C ATOM 0 H VAL A 9 -0.277 -5.287 -0.975 1.00 62.41 H new ATOM 0 HA VAL A 9 0.367 -2.696 -2.181 1.00 32.31 H new ATOM 0 HB VAL A 9 -0.729 -4.075 -3.942 1.00 71.14 H new ATOM 0 HG11 VAL A 9 -3.079 -4.752 -3.666 1.00 73.33 H new ATOM 0 HG12 VAL A 9 -2.014 -5.567 -2.496 1.00 73.33 H new ATOM 0 HG13 VAL A 9 -3.034 -4.205 -1.973 1.00 73.33 H new ATOM 0 HG21 VAL A 9 -2.528 -2.488 -4.487 1.00 71.04 H new ATOM 0 HG22 VAL A 9 -2.460 -1.847 -2.828 1.00 71.04 H new ATOM 0 HG23 VAL A 9 -1.064 -1.655 -3.914 1.00 71.04 H new ATOM 139 N ALA A 10 -0.607 -2.747 0.401 1.00 15.24 N ATOM 140 CA ALA A 10 -1.288 -2.236 1.585 1.00 74.54 C ATOM 141 C ALA A 10 -0.307 -2.021 2.732 1.00 55.12 C ATOM 142 O ALA A 10 0.041 -2.986 3.384 1.00 21.30 O ATOM 143 CB ALA A 10 -2.396 -3.190 2.007 1.00 35.02 C ATOM 0 H ALA A 10 0.373 -2.988 0.549 1.00 15.24 H new ATOM 0 HA ALA A 10 -1.729 -1.271 1.334 1.00 74.54 H new ATOM 0 HB1 ALA A 10 -2.897 -2.797 2.892 1.00 35.02 H new ATOM 0 HB2 ALA A 10 -3.118 -3.291 1.196 1.00 35.02 H new ATOM 0 HB3 ALA A 10 -1.968 -4.166 2.235 1.00 35.02 H new ATOM 168 N HIS A 12 2.721 0.194 2.139 1.00 30.04 N ATOM 169 CA HIS A 12 3.815 0.851 1.431 1.00 73.34 C ATOM 170 C HIS A 12 3.309 1.530 0.163 1.00 43.42 C ATOM 171 O HIS A 12 4.043 2.273 -0.490 1.00 22.01 O ATOM 172 CB HIS A 12 4.905 -0.162 1.082 1.00 73.42 C ATOM 173 CG HIS A 12 4.371 -1.501 0.672 1.00 2.24 C ATOM 174 ND1 HIS A 12 4.868 -2.691 1.161 1.00 42.53 N ATOM 175 CD2 HIS A 12 3.376 -1.833 -0.182 1.00 51.43 C ATOM 176 CE1 HIS A 12 4.203 -3.697 0.622 1.00 11.42 C ATOM 177 NE2 HIS A 12 3.291 -3.203 -0.197 1.00 34.45 N ATOM 0 HA HIS A 12 4.235 1.613 2.087 1.00 73.34 H new ATOM 0 HB2 HIS A 12 5.516 0.239 0.274 1.00 73.42 H new ATOM 0 HB3 HIS A 12 5.560 -0.290 1.944 1.00 73.42 H new ATOM 0 HD1 HIS A 12 5.630 -2.780 1.833 1.00 42.53 H new ATOM 0 HD2 HIS A 12 2.762 -1.147 -0.747 1.00 51.43 H new ATOM 0 HE1 HIS A 12 4.375 -4.745 0.817 1.00 11.42 H new ATOM 185 N VAL A 13 2.052 1.271 -0.183 1.00 32.53 N ATOM 186 CA VAL A 13 1.449 1.858 -1.373 1.00 23.53 C ATOM 187 C VAL A 13 1.472 3.380 -1.307 1.00 11.33 C ATOM 188 O VAL A 13 1.869 4.048 -2.261 1.00 64.14 O ATOM 189 CB VAL A 13 -0.005 1.384 -1.558 1.00 20.43 C ATOM 190 CG1 VAL A 13 -0.588 1.938 -2.848 1.00 71.22 C ATOM 191 CG2 VAL A 13 -0.076 -0.135 -1.539 1.00 70.51 C ATOM 0 H VAL A 13 1.431 0.658 0.345 1.00 32.53 H new ATOM 0 HA VAL A 13 2.042 1.526 -2.225 1.00 23.53 H new ATOM 0 HB VAL A 13 -0.601 1.763 -0.728 1.00 20.43 H new ATOM 0 HG11 VAL A 13 -1.615 1.592 -2.961 1.00 71.22 H new ATOM 0 HG12 VAL A 13 -0.573 3.027 -2.816 1.00 71.22 H new ATOM 0 HG13 VAL A 13 0.006 1.592 -3.694 1.00 71.22 H new ATOM 0 HG21 VAL A 13 -1.110 -0.453 -1.671 1.00 70.51 H new ATOM 0 HG22 VAL A 13 0.533 -0.538 -2.348 1.00 70.51 H new ATOM 0 HG23 VAL A 13 0.298 -0.505 -0.584 1.00 70.51 H new ATOM 201 N VAL A 14 1.043 3.924 -0.172 1.00 42.23 N ATOM 202 CA VAL A 14 1.015 5.369 0.020 1.00 32.25 C ATOM 203 C VAL A 14 2.363 5.995 -0.322 1.00 52.10 C ATOM 204 O VAL A 14 2.430 7.008 -1.018 1.00 33.21 O ATOM 205 CB VAL A 14 0.644 5.735 1.470 1.00 5.54 C ATOM 206 CG1 VAL A 14 0.662 7.244 1.660 1.00 23.04 C ATOM 207 CG2 VAL A 14 -0.715 5.159 1.834 1.00 44.43 C ATOM 0 H VAL A 14 0.710 3.386 0.628 1.00 42.23 H new ATOM 0 HA VAL A 14 0.254 5.763 -0.653 1.00 32.25 H new ATOM 0 HB VAL A 14 1.387 5.300 2.138 1.00 5.54 H new ATOM 0 HG11 VAL A 14 0.398 7.484 2.690 1.00 23.04 H new ATOM 0 HG12 VAL A 14 1.659 7.626 1.443 1.00 23.04 H new ATOM 0 HG13 VAL A 14 -0.058 7.704 0.984 1.00 23.04 H new ATOM 0 HG21 VAL A 14 -0.961 5.427 2.861 1.00 44.43 H new ATOM 0 HG22 VAL A 14 -1.473 5.562 1.162 1.00 44.43 H new ATOM 0 HG23 VAL A 14 -0.687 4.073 1.739 1.00 44.43 H new ATOM 217 N GLY A 15 3.436 5.384 0.172 1.00 75.14 N ATOM 218 CA GLY A 15 4.768 5.895 -0.093 1.00 53.31 C ATOM 219 C GLY A 15 5.061 6.010 -1.576 1.00 33.14 C ATOM 220 O GLY A 15 5.917 6.792 -1.987 1.00 42.30 O ATOM 0 H GLY A 15 3.406 4.545 0.751 1.00 75.14 H new ATOM 0 HA2 GLY A 15 4.877 6.874 0.373 1.00 53.31 H new ATOM 0 HA3 GLY A 15 5.504 5.238 0.370 1.00 53.31 H new ATOM 224 N ALA A 16 4.350 5.228 -2.381 1.00 34.10 N ATOM 225 CA ALA A 16 4.537 5.246 -3.826 1.00 12.02 C ATOM 226 C ALA A 16 3.564 6.211 -4.494 1.00 12.23 C ATOM 227 O ALA A 16 3.965 7.055 -5.296 1.00 21.53 O ATOM 228 CB ALA A 16 4.371 3.845 -4.397 1.00 11.11 C ATOM 0 H ALA A 16 3.638 4.573 -2.056 1.00 34.10 H new ATOM 0 HA ALA A 16 5.550 5.593 -4.032 1.00 12.02 H new ATOM 0 HB1 ALA A 16 4.513 3.873 -5.477 1.00 11.11 H new ATOM 0 HB2 ALA A 16 5.111 3.180 -3.951 1.00 11.11 H new ATOM 0 HB3 ALA A 16 3.370 3.477 -4.172 1.00 11.11 H new ATOM 234 N ILE A 17 2.284 6.080 -4.159 1.00 25.11 N ATOM 235 CA ILE A 17 1.255 6.941 -4.727 1.00 4.00 C ATOM 236 C ILE A 17 1.569 8.412 -4.476 1.00 31.10 C ATOM 237 O ILE A 17 1.296 9.268 -5.318 1.00 35.12 O ATOM 238 CB ILE A 17 -0.134 6.617 -4.146 1.00 4.24 C ATOM 239 CG1 ILE A 17 -0.493 5.154 -4.412 1.00 12.53 C ATOM 240 CG2 ILE A 17 -1.185 7.543 -4.739 1.00 53.10 C ATOM 241 CD1 ILE A 17 -1.810 4.734 -3.797 1.00 42.54 C ATOM 0 H ILE A 17 1.936 5.386 -3.497 1.00 25.11 H new ATOM 0 HA ILE A 17 1.243 6.753 -5.801 1.00 4.00 H new ATOM 0 HB ILE A 17 -0.107 6.774 -3.068 1.00 4.24 H new ATOM 0 HG12 ILE A 17 -0.535 4.988 -5.489 1.00 12.53 H new ATOM 0 HG13 ILE A 17 0.301 4.517 -4.022 1.00 12.53 H new ATOM 0 HG21 ILE A 17 -2.161 7.302 -4.319 1.00 53.10 H new ATOM 0 HG22 ILE A 17 -0.934 8.577 -4.503 1.00 53.10 H new ATOM 0 HG23 ILE A 17 -1.214 7.415 -5.821 1.00 53.10 H new ATOM 0 HD11 ILE A 17 -2.000 3.685 -4.026 1.00 42.54 H new ATOM 0 HD12 ILE A 17 -1.766 4.867 -2.716 1.00 42.54 H new ATOM 0 HD13 ILE A 17 -2.614 5.346 -4.205 1.00 42.54 H new ATOM 253 N ALA A 18 2.146 8.698 -3.314 1.00 55.20 N ATOM 254 CA ALA A 18 2.500 10.065 -2.952 1.00 63.23 C ATOM 255 C ALA A 18 3.730 10.535 -3.723 1.00 30.25 C ATOM 256 O ALA A 18 4.052 11.723 -3.731 1.00 75.33 O ATOM 257 CB ALA A 18 2.742 10.170 -1.454 1.00 21.33 C ATOM 0 H ALA A 18 2.378 8.001 -2.607 1.00 55.20 H new ATOM 0 HA ALA A 18 1.665 10.713 -3.219 1.00 63.23 H new ATOM 0 HB1 ALA A 18 3.005 11.197 -1.199 1.00 21.33 H new ATOM 0 HB2 ALA A 18 1.837 9.884 -0.918 1.00 21.33 H new ATOM 0 HB3 ALA A 18 3.557 9.505 -1.170 1.00 21.33 H new ATOM 263 N GLU A 19 4.413 9.595 -4.369 1.00 35.04 N ATOM 264 CA GLU A 19 5.608 9.914 -5.139 1.00 65.13 C ATOM 265 C GLU A 19 5.241 10.592 -6.456 1.00 63.22 C ATOM 266 O GLU A 19 5.790 11.639 -6.804 1.00 72.11 O ATOM 267 CB GLU A 19 6.419 8.646 -5.415 1.00 61.34 C ATOM 268 CG GLU A 19 7.906 8.901 -5.597 1.00 74.45 C ATOM 269 CD GLU A 19 8.715 7.619 -5.647 1.00 3.22 C ATOM 270 OE1 GLU A 19 8.286 6.621 -5.031 1.00 70.25 O ATOM 271 OE2 GLU A 19 9.778 7.614 -6.303 1.00 51.31 O ATOM 0 H GLU A 19 4.159 8.607 -4.374 1.00 35.04 H new ATOM 0 HA GLU A 19 6.214 10.603 -4.551 1.00 65.13 H new ATOM 0 HB2 GLU A 19 6.277 7.948 -4.590 1.00 61.34 H new ATOM 0 HB3 GLU A 19 6.029 8.164 -6.312 1.00 61.34 H new ATOM 0 HG2 GLU A 19 8.065 9.463 -6.518 1.00 74.45 H new ATOM 0 HG3 GLU A 19 8.267 9.523 -4.778 1.00 74.45 H new ATOM 278 N HIS A 20 4.309 9.987 -7.187 1.00 11.43 N ATOM 279 CA HIS A 20 3.867 10.532 -8.466 1.00 3.23 C ATOM 280 C HIS A 20 2.900 11.694 -8.257 1.00 74.13 C ATOM 281 O HIS A 20 2.749 12.552 -9.126 1.00 55.33 O ATOM 282 CB HIS A 20 3.200 9.442 -9.305 1.00 21.24 C ATOM 283 CG HIS A 20 1.733 9.298 -9.042 1.00 75.31 C ATOM 284 ND1 HIS A 20 0.767 9.939 -9.789 1.00 34.31 N ATOM 285 CD2 HIS A 20 1.068 8.577 -8.109 1.00 33.22 C ATOM 286 CE1 HIS A 20 -0.428 9.621 -9.325 1.00 71.32 C ATOM 287 NE2 HIS A 20 -0.274 8.795 -8.306 1.00 11.15 N ATOM 0 H HIS A 20 3.846 9.120 -6.915 1.00 11.43 H new ATOM 0 HA HIS A 20 4.743 10.904 -8.997 1.00 3.23 H new ATOM 0 HB2 HIS A 20 3.351 9.664 -10.361 1.00 21.24 H new ATOM 0 HB3 HIS A 20 3.692 8.490 -9.106 1.00 21.24 H new ATOM 0 HD2 HIS A 20 1.510 7.948 -7.351 1.00 33.22 H new ATOM 0 HE1 HIS A 20 -1.371 9.976 -9.713 1.00 71.32 H new ATOM 0 HE2 HIS A 20 -1.029 8.386 -7.755 1.00 11.15 H new ATOM 295 N PHE A 21 2.247 11.712 -7.100 1.00 4.45 N ATOM 296 CA PHE A 21 1.293 12.767 -6.778 1.00 11.13 C ATOM 297 C PHE A 21 1.737 13.542 -5.540 1.00 54.35 C ATOM 298 O PHE A 21 0.944 13.944 -4.724 1.00 33.44 O ATOM 299 CB PHE A 21 -0.098 12.173 -6.549 1.00 21.31 C ATOM 300 CG PHE A 21 -1.194 12.926 -7.249 1.00 30.14 C ATOM 301 CD1 PHE A 21 -1.188 13.060 -8.628 1.00 14.11 C ATOM 302 CD2 PHE A 21 -2.229 13.499 -6.527 1.00 71.24 C ATOM 303 CE1 PHE A 21 -2.195 13.752 -9.274 1.00 32.02 C ATOM 304 CE2 PHE A 21 -3.238 14.192 -7.168 1.00 42.13 C ATOM 305 CZ PHE A 21 -3.222 14.318 -8.543 1.00 2.31 C ATOM 0 H PHE A 21 2.361 11.009 -6.370 1.00 4.45 H new ATOM 0 HA PHE A 21 1.252 13.456 -7.622 1.00 11.13 H new ATOM 0 HB2 PHE A 21 -0.103 11.138 -6.891 1.00 21.31 H new ATOM 0 HB3 PHE A 21 -0.306 12.156 -5.479 1.00 21.31 H new ATOM 0 HD1 PHE A 21 -0.388 12.619 -9.204 1.00 14.11 H new ATOM 0 HD2 PHE A 21 -2.247 13.403 -5.451 1.00 71.24 H new ATOM 0 HE1 PHE A 21 -2.179 13.850 -10.349 1.00 32.02 H new ATOM 0 HE2 PHE A 21 -4.039 14.635 -6.594 1.00 42.13 H new ATOM 0 HZ PHE A 21 -4.011 14.858 -9.046 1.00 2.31 H new