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= -0.797 X(o=-0.8,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.821 -15.564 0.378 1.00 14.32 N ATOM 11 CA LEU A 2 -5.202 -14.382 -0.388 1.00 10.34 C ATOM 12 C LEU A 2 -4.604 -13.119 0.223 1.00 71.20 C ATOM 13 O LEU A 2 -3.802 -12.431 -0.408 1.00 34.11 O ATOM 14 CB LEU A 2 -6.726 -14.260 -0.450 1.00 54.23 C ATOM 15 CG LEU A 2 -7.296 -13.600 -1.706 1.00 15.14 C ATOM 16 CD1 LEU A 2 -6.794 -12.170 -1.834 1.00 22.04 C ATOM 17 CD2 LEU A 2 -6.933 -14.407 -2.945 1.00 31.34 C ATOM 0 HA LEU A 2 -4.810 -14.494 -1.399 1.00 10.34 H new ATOM 0 HB2 LEU A 2 -7.154 -15.259 -0.362 1.00 54.23 H new ATOM 0 HB3 LEU A 2 -7.061 -13.692 0.418 1.00 54.23 H new ATOM 0 HG LEU A 2 -8.382 -13.575 -1.618 1.00 15.14 H new ATOM 0 HD11 LEU A 2 -7.211 -11.717 -2.734 1.00 22.04 H new ATOM 0 HD12 LEU A 2 -7.105 -11.596 -0.961 1.00 22.04 H new ATOM 0 HD13 LEU A 2 -5.706 -12.171 -1.899 1.00 22.04 H new ATOM 0 HD21 LEU A 2 -7.347 -13.922 -3.829 1.00 31.34 H new ATOM 0 HD22 LEU A 2 -5.848 -14.464 -3.037 1.00 31.34 H new ATOM 0 HD23 LEU A 2 -7.343 -15.413 -2.857 1.00 31.34 H new ATOM 29 N PHE A 3 -4.998 -12.822 1.457 1.00 63.31 N ATOM 30 CA PHE A 3 -4.499 -11.643 2.155 1.00 31.55 C ATOM 31 C PHE A 3 -2.976 -11.671 2.252 1.00 32.33 C ATOM 32 O PHE A 3 -2.328 -10.628 2.312 1.00 22.22 O ATOM 33 CB PHE A 3 -5.108 -11.558 3.556 1.00 15.32 C ATOM 34 CG PHE A 3 -5.851 -10.276 3.809 1.00 72.53 C ATOM 35 CD1 PHE A 3 -7.203 -10.175 3.521 1.00 33.42 C ATOM 36 CD2 PHE A 3 -5.198 -9.174 4.336 1.00 71.14 C ATOM 37 CE1 PHE A 3 -7.888 -8.998 3.753 1.00 15.43 C ATOM 38 CE2 PHE A 3 -5.878 -7.993 4.570 1.00 74.14 C ATOM 39 CZ PHE A 3 -7.226 -7.906 4.279 1.00 44.12 C ATOM 0 H PHE A 3 -5.661 -13.381 1.994 1.00 63.31 H new ATOM 0 HA PHE A 3 -4.793 -10.763 1.584 1.00 31.55 H new ATOM 0 HB2 PHE A 3 -5.788 -12.398 3.700 1.00 15.32 H new ATOM 0 HB3 PHE A 3 -4.314 -11.661 4.296 1.00 15.32 H new ATOM 0 HD1 PHE A 3 -7.727 -11.026 3.111 1.00 33.42 H new ATOM 0 HD2 PHE A 3 -4.145 -9.238 4.567 1.00 71.14 H new ATOM 0 HE1 PHE A 3 -8.941 -8.932 3.523 1.00 15.43 H new ATOM 0 HE2 PHE A 3 -5.357 -7.140 4.979 1.00 74.14 H new ATOM 0 HZ PHE A 3 -7.761 -6.986 4.463 1.00 44.12 H new ATOM 49 N GLY A 4 -2.413 -12.876 2.267 1.00 10.23 N ATOM 50 CA GLY A 4 -0.972 -13.019 2.358 1.00 4.42 C ATOM 51 C GLY A 4 -0.240 -12.186 1.324 1.00 22.00 C ATOM 52 O GLY A 4 0.877 -11.728 1.563 1.00 5.22 O ATOM 0 H GLY A 4 -2.929 -13.754 2.218 1.00 10.23 H new ATOM 0 HA2 GLY A 4 -0.643 -12.726 3.355 1.00 4.42 H new ATOM 0 HA3 GLY A 4 -0.705 -14.068 2.230 1.00 4.42 H new ATOM 56 N VAL A 5 -0.870 -11.989 0.171 1.00 54.25 N ATOM 57 CA VAL A 5 -0.272 -11.207 -0.904 1.00 21.13 C ATOM 58 C VAL A 5 -0.783 -9.770 -0.887 1.00 72.43 C ATOM 59 O VAL A 5 -0.128 -8.861 -1.399 1.00 14.54 O ATOM 60 CB VAL A 5 -0.566 -11.828 -2.282 1.00 31.14 C ATOM 61 CG1 VAL A 5 0.036 -10.979 -3.391 1.00 3.41 C ATOM 62 CG2 VAL A 5 -0.041 -13.254 -2.346 1.00 24.02 C ATOM 0 H VAL A 5 -1.796 -12.361 -0.043 1.00 54.25 H new ATOM 0 HA VAL A 5 0.805 -11.210 -0.736 1.00 21.13 H new ATOM 0 HB VAL A 5 -1.646 -11.856 -2.425 1.00 31.14 H new ATOM 0 HG11 VAL A 5 -0.182 -11.434 -4.357 1.00 3.41 H new ATOM 0 HG12 VAL A 5 -0.393 -9.978 -3.356 1.00 3.41 H new ATOM 0 HG13 VAL A 5 1.116 -10.916 -3.256 1.00 3.41 H new ATOM 0 HG21 VAL A 5 -0.257 -13.678 -3.327 1.00 24.02 H new ATOM 0 HG22 VAL A 5 1.036 -13.253 -2.181 1.00 24.02 H new ATOM 0 HG23 VAL A 5 -0.525 -13.855 -1.576 1.00 24.02 H new ATOM 72 N LEU A 6 -1.955 -9.572 -0.294 1.00 73.03 N ATOM 73 CA LEU A 6 -2.555 -8.245 -0.210 1.00 3.54 C ATOM 74 C LEU A 6 -1.579 -7.244 0.403 1.00 51.14 C ATOM 75 O LEU A 6 -1.644 -6.048 0.123 1.00 53.43 O ATOM 76 CB LEU A 6 -3.838 -8.296 0.620 1.00 14.31 C ATOM 77 CG LEU A 6 -5.132 -8.536 -0.160 1.00 24.25 C ATOM 78 CD1 LEU A 6 -6.302 -8.722 0.794 1.00 14.30 C ATOM 79 CD2 LEU A 6 -5.400 -7.385 -1.118 1.00 10.35 C ATOM 0 H LEU A 6 -2.509 -10.313 0.136 1.00 73.03 H new ATOM 0 HA LEU A 6 -2.796 -7.917 -1.221 1.00 3.54 H new ATOM 0 HB2 LEU A 6 -3.734 -9.085 1.365 1.00 14.31 H new ATOM 0 HB3 LEU A 6 -3.934 -7.356 1.163 1.00 14.31 H new ATOM 0 HG LEU A 6 -5.017 -9.448 -0.745 1.00 24.25 H new ATOM 0 HD11 LEU A 6 -7.214 -8.892 0.222 1.00 14.30 H new ATOM 0 HD12 LEU A 6 -6.113 -9.580 1.439 1.00 14.30 H new ATOM 0 HD13 LEU A 6 -6.418 -7.827 1.406 1.00 14.30 H new ATOM 0 HD21 LEU A 6 -6.324 -7.574 -1.664 1.00 10.35 H new ATOM 0 HD22 LEU A 6 -5.494 -6.457 -0.554 1.00 10.35 H new ATOM 0 HD23 LEU A 6 -4.573 -7.299 -1.823 1.00 10.35 H new ATOM 91 N ALA A 7 -0.675 -7.744 1.238 1.00 21.21 N ATOM 92 CA ALA A 7 0.317 -6.895 1.887 1.00 44.22 C ATOM 93 C ALA A 7 1.187 -6.183 0.857 1.00 24.21 C ATOM 94 O ALA A 7 1.734 -5.112 1.125 1.00 2.02 O ATOM 95 CB ALA A 7 1.180 -7.719 2.831 1.00 62.35 C ATOM 0 H ALA A 7 -0.609 -8.732 1.481 1.00 21.21 H new ATOM 0 HA ALA A 7 -0.211 -6.136 2.465 1.00 44.22 H new ATOM 0 HB1 ALA A 7 1.916 -7.073 3.309 1.00 62.35 H new ATOM 0 HB2 ALA A 7 0.550 -8.177 3.594 1.00 62.35 H new ATOM 0 HB3 ALA A 7 1.693 -8.499 2.268 1.00 62.35 H new ATOM 101 N LYS A 8 1.313 -6.783 -0.321 1.00 62.24 N ATOM 102 CA LYS A 8 2.118 -6.207 -1.392 1.00 55.32 C ATOM 103 C LYS A 8 1.522 -4.886 -1.868 1.00 11.21 C ATOM 104 O LYS A 8 2.181 -4.110 -2.561 1.00 10.13 O ATOM 105 CB LYS A 8 2.219 -7.185 -2.565 1.00 32.25 C ATOM 106 CG LYS A 8 3.614 -7.281 -3.159 1.00 15.40 C ATOM 107 CD LYS A 8 3.765 -6.379 -4.372 1.00 61.31 C ATOM 108 CE LYS A 8 3.626 -7.162 -5.669 1.00 11.42 C ATOM 109 NZ LYS A 8 2.203 -7.477 -5.976 1.00 45.35 N ATOM 0 H LYS A 8 0.868 -7.669 -0.559 1.00 62.24 H new ATOM 0 HA LYS A 8 3.117 -6.016 -1.000 1.00 55.32 H new ATOM 0 HB2 LYS A 8 1.907 -8.174 -2.230 1.00 32.25 H new ATOM 0 HB3 LYS A 8 1.522 -6.878 -3.344 1.00 32.25 H new ATOM 0 HG2 LYS A 8 4.351 -7.005 -2.405 1.00 15.40 H new ATOM 0 HG3 LYS A 8 3.819 -8.313 -3.444 1.00 15.40 H new ATOM 0 HD2 LYS A 8 3.011 -5.592 -4.338 1.00 61.31 H new ATOM 0 HD3 LYS A 8 4.738 -5.889 -4.344 1.00 61.31 H new ATOM 0 HE2 LYS A 8 4.056 -6.586 -6.489 1.00 11.42 H new ATOM 0 HE3 LYS A 8 4.196 -8.088 -5.597 1.00 11.42 H new ATOM 0 HZ1 LYS A 8 2.150 -8.011 -6.867 1.00 45.35 H new ATOM 0 HZ2 LYS A 8 1.800 -8.048 -5.206 1.00 45.35 H new ATOM 0 HZ3 LYS A 8 1.664 -6.592 -6.070 1.00 45.35 H new ATOM 123 N VAL A 9 0.273 -4.635 -1.491 1.00 34.13 N ATOM 124 CA VAL A 9 -0.411 -3.406 -1.877 1.00 40.24 C ATOM 125 C VAL A 9 -1.237 -2.850 -0.722 1.00 41.45 C ATOM 126 O VAL A 9 -2.419 -2.550 -0.881 1.00 11.23 O ATOM 127 CB VAL A 9 -1.332 -3.633 -3.090 1.00 54.32 C ATOM 128 CG1 VAL A 9 -2.456 -4.594 -2.735 1.00 5.04 C ATOM 129 CG2 VAL A 9 -1.889 -2.309 -3.591 1.00 73.42 C ATOM 0 H VAL A 9 -0.287 -5.267 -0.918 1.00 34.13 H new ATOM 0 HA VAL A 9 0.361 -2.686 -2.147 1.00 40.24 H new ATOM 0 HB VAL A 9 -0.744 -4.080 -3.892 1.00 54.32 H new ATOM 0 HG11 VAL A 9 -3.096 -4.742 -3.605 1.00 5.04 H new ATOM 0 HG12 VAL A 9 -2.033 -5.551 -2.428 1.00 5.04 H new ATOM 0 HG13 VAL A 9 -3.045 -4.179 -1.917 1.00 5.04 H new ATOM 0 HG21 VAL A 9 -2.538 -2.488 -4.448 1.00 73.42 H new ATOM 0 HG22 VAL A 9 -2.462 -1.831 -2.796 1.00 73.42 H new ATOM 0 HG23 VAL A 9 -1.067 -1.657 -3.888 1.00 73.42 H new ATOM 139 N ALA A 10 -0.605 -2.715 0.438 1.00 24.42 N ATOM 140 CA ALA A 10 -1.280 -2.193 1.620 1.00 55.13 C ATOM 141 C ALA A 10 -0.295 -1.970 2.762 1.00 72.02 C ATOM 142 O ALA A 10 0.052 -2.930 3.422 1.00 14.13 O ATOM 143 CB ALA A 10 -2.390 -3.140 2.055 1.00 52.53 C ATOM 0 H ALA A 10 0.374 -2.960 0.585 1.00 24.42 H new ATOM 0 HA ALA A 10 -1.719 -1.230 1.361 1.00 55.13 H new ATOM 0 HB1 ALA A 10 -2.886 -2.738 2.939 1.00 52.53 H new ATOM 0 HB2 ALA A 10 -3.115 -3.245 1.248 1.00 52.53 H new ATOM 0 HB3 ALA A 10 -1.965 -4.116 2.290 1.00 52.53 H new ATOM 168 N HIS A 12 2.743 0.230 2.140 1.00 74.13 N ATOM 169 CA HIS A 12 3.834 0.879 1.422 1.00 5.13 C ATOM 170 C HIS A 12 3.325 1.552 0.152 1.00 42.41 C ATOM 171 O HIS A 12 4.057 2.292 -0.507 1.00 2.14 O ATOM 172 CB HIS A 12 4.920 -0.139 1.075 1.00 25.13 C ATOM 173 CG HIS A 12 4.381 -1.479 0.680 1.00 24.21 C ATOM 174 ND1 HIS A 12 4.874 -2.666 1.181 1.00 64.43 N ATOM 175 CD2 HIS A 12 3.384 -1.817 -0.170 1.00 31.32 C ATOM 176 CE1 HIS A 12 4.205 -3.675 0.653 1.00 62.31 C ATOM 177 NE2 HIS A 12 3.295 -3.188 -0.170 1.00 12.45 N ATOM 0 HA HIS A 12 4.259 1.645 2.071 1.00 5.13 H new ATOM 0 HB2 HIS A 12 5.527 0.254 0.260 1.00 25.13 H new ATOM 0 HB3 HIS A 12 5.580 -0.261 1.934 1.00 25.13 H new ATOM 0 HD1 HIS A 12 5.636 -2.751 1.854 1.00 64.43 H new ATOM 0 HD2 HIS A 12 2.772 -1.136 -0.742 1.00 31.32 H new ATOM 0 HE1 HIS A 12 4.374 -4.722 0.860 1.00 62.31 H new ATOM 185 N VAL A 13 2.068 1.289 -0.190 1.00 34.33 N ATOM 186 CA VAL A 13 1.461 1.870 -1.381 1.00 22.10 C ATOM 187 C VAL A 13 1.494 3.393 -1.329 1.00 23.13 C ATOM 188 O VAL A 13 1.900 4.049 -2.287 1.00 51.31 O ATOM 189 CB VAL A 13 0.003 1.404 -1.553 1.00 22.23 C ATOM 190 CG1 VAL A 13 -0.586 1.959 -2.840 1.00 15.43 C ATOM 191 CG2 VAL A 13 -0.077 -0.116 -1.532 1.00 3.43 C ATOM 0 H VAL A 13 1.450 0.676 0.342 1.00 34.33 H new ATOM 0 HA VAL A 13 2.047 1.526 -2.233 1.00 22.10 H new ATOM 0 HB VAL A 13 -0.584 1.787 -0.718 1.00 22.23 H new ATOM 0 HG11 VAL A 13 -1.616 1.619 -2.945 1.00 15.43 H new ATOM 0 HG12 VAL A 13 -0.564 3.048 -2.810 1.00 15.43 H new ATOM 0 HG13 VAL A 13 -0.000 1.608 -3.689 1.00 15.43 H new ATOM 0 HG21 VAL A 13 -1.114 -0.427 -1.655 1.00 3.43 H new ATOM 0 HG22 VAL A 13 0.523 -0.523 -2.346 1.00 3.43 H new ATOM 0 HG23 VAL A 13 0.303 -0.487 -0.580 1.00 3.43 H new ATOM 201 N VAL A 14 1.064 3.950 -0.200 1.00 42.22 N ATOM 202 CA VAL A 14 1.046 5.397 -0.021 1.00 54.32 C ATOM 203 C VAL A 14 2.400 6.010 -0.360 1.00 70.04 C ATOM 204 O VAL A 14 2.477 7.033 -1.040 1.00 23.44 O ATOM 205 CB VAL A 14 0.668 5.779 1.422 1.00 61.51 C ATOM 206 CG1 VAL A 14 0.691 7.289 1.598 1.00 23.55 C ATOM 207 CG2 VAL A 14 -0.696 5.212 1.783 1.00 70.52 C ATOM 0 H VAL A 14 0.724 3.421 0.603 1.00 42.22 H new ATOM 0 HA VAL A 14 0.292 5.791 -0.702 1.00 54.32 H new ATOM 0 HB VAL A 14 1.406 5.348 2.099 1.00 61.51 H new ATOM 0 HG11 VAL A 14 0.421 7.540 2.624 1.00 23.55 H new ATOM 0 HG12 VAL A 14 1.691 7.665 1.383 1.00 23.55 H new ATOM 0 HG13 VAL A 14 -0.023 7.746 0.913 1.00 23.55 H new ATOM 0 HG21 VAL A 14 -0.947 5.492 2.806 1.00 70.52 H new ATOM 0 HG22 VAL A 14 -1.448 5.612 1.103 1.00 70.52 H new ATOM 0 HG23 VAL A 14 -0.672 4.125 1.699 1.00 70.52 H new ATOM 217 N GLY A 15 3.466 5.377 0.119 1.00 63.34 N ATOM 218 CA GLY A 15 4.804 5.875 -0.144 1.00 71.54 C ATOM 219 C GLY A 15 5.097 5.997 -1.627 1.00 12.24 C ATOM 220 O GLY A 15 5.955 6.779 -2.034 1.00 63.52 O ATOM 0 H GLY A 15 3.428 4.529 0.684 1.00 63.34 H new ATOM 0 HA2 GLY A 15 4.925 6.850 0.328 1.00 71.54 H new ATOM 0 HA3 GLY A 15 5.533 5.207 0.313 1.00 71.54 H new ATOM 224 N ALA A 16 4.381 5.223 -2.436 1.00 21.22 N ATOM 225 CA ALA A 16 4.568 5.249 -3.881 1.00 10.14 C ATOM 226 C ALA A 16 3.587 6.211 -4.543 1.00 42.32 C ATOM 227 O ALA A 16 3.983 7.066 -5.337 1.00 43.02 O ATOM 228 CB ALA A 16 4.409 3.850 -4.459 1.00 42.12 C ATOM 0 H ALA A 16 3.666 4.570 -2.115 1.00 21.22 H new ATOM 0 HA ALA A 16 5.579 5.602 -4.086 1.00 10.14 H new ATOM 0 HB1 ALA A 16 4.551 3.884 -5.539 1.00 42.12 H new ATOM 0 HB2 ALA A 16 5.152 3.187 -4.016 1.00 42.12 H new ATOM 0 HB3 ALA A 16 3.410 3.476 -4.236 1.00 42.12 H new ATOM 234 N ILE A 17 2.309 6.067 -4.213 1.00 74.25 N ATOM 235 CA ILE A 17 1.273 6.924 -4.777 1.00 44.22 C ATOM 236 C ILE A 17 1.573 8.395 -4.512 1.00 50.12 C ATOM 237 O ILE A 17 1.292 9.257 -5.345 1.00 73.20 O ATOM 238 CB ILE A 17 -0.115 6.583 -4.202 1.00 64.30 C ATOM 239 CG1 ILE A 17 -0.463 5.120 -4.488 1.00 54.50 C ATOM 240 CG2 ILE A 17 -1.171 7.509 -4.785 1.00 2.21 C ATOM 241 CD1 ILE A 17 -1.813 4.705 -3.946 1.00 60.30 C ATOM 0 H ILE A 17 1.965 5.365 -3.558 1.00 74.25 H new ATOM 0 HA ILE A 17 1.266 6.745 -5.852 1.00 44.22 H new ATOM 0 HB ILE A 17 -0.091 6.727 -3.122 1.00 64.30 H new ATOM 0 HG12 ILE A 17 -0.446 4.954 -5.565 1.00 54.50 H new ATOM 0 HG13 ILE A 17 0.306 4.480 -4.055 1.00 54.50 H new ATOM 0 HG21 ILE A 17 -2.146 7.256 -4.369 1.00 2.21 H new ATOM 0 HG22 ILE A 17 -0.927 8.542 -4.536 1.00 2.21 H new ATOM 0 HG23 ILE A 17 -1.197 7.394 -5.869 1.00 2.21 H new ATOM 0 HD11 ILE A 17 -1.994 3.657 -4.185 1.00 60.30 H new ATOM 0 HD12 ILE A 17 -1.827 4.839 -2.864 1.00 60.30 H new ATOM 0 HD13 ILE A 17 -2.591 5.320 -4.398 1.00 60.30 H new ATOM 253 N ALA A 18 2.148 8.675 -3.347 1.00 44.35 N ATOM 254 CA ALA A 18 2.490 10.042 -2.974 1.00 24.00 C ATOM 255 C ALA A 18 3.717 10.530 -3.738 1.00 61.13 C ATOM 256 O ALA A 18 4.028 11.720 -3.735 1.00 51.51 O ATOM 257 CB ALA A 18 2.730 10.135 -1.473 1.00 54.32 C ATOM 0 H ALA A 18 2.387 7.974 -2.646 1.00 44.35 H new ATOM 0 HA ALA A 18 1.650 10.685 -3.238 1.00 24.00 H new ATOM 0 HB1 ALA A 18 2.985 11.161 -1.208 1.00 54.32 H new ATOM 0 HB2 ALA A 18 1.827 9.836 -0.941 1.00 54.32 H new ATOM 0 HB3 ALA A 18 3.551 9.474 -1.194 1.00 54.32 H new ATOM 263 N GLU A 19 4.409 9.601 -4.392 1.00 22.13 N ATOM 264 CA GLU A 19 5.603 9.938 -5.158 1.00 74.01 C ATOM 265 C GLU A 19 5.230 10.626 -6.469 1.00 73.21 C ATOM 266 O GLU A 19 5.770 11.680 -6.805 1.00 2.34 O ATOM 267 CB GLU A 19 6.424 8.679 -5.446 1.00 33.44 C ATOM 268 CG GLU A 19 7.908 8.948 -5.622 1.00 22.11 C ATOM 269 CD GLU A 19 8.705 7.682 -5.864 1.00 61.23 C ATOM 270 OE1 GLU A 19 8.088 6.644 -6.183 1.00 34.42 O ATOM 271 OE2 GLU A 19 9.947 7.727 -5.737 1.00 31.24 O ATOM 0 H GLU A 19 4.163 8.611 -4.406 1.00 22.13 H new ATOM 0 HA GLU A 19 6.204 10.626 -4.563 1.00 74.01 H new ATOM 0 HB2 GLU A 19 6.286 7.971 -4.629 1.00 33.44 H new ATOM 0 HB3 GLU A 19 6.040 8.203 -6.348 1.00 33.44 H new ATOM 0 HG2 GLU A 19 8.053 9.630 -6.460 1.00 22.11 H new ATOM 0 HG3 GLU A 19 8.291 9.449 -4.733 1.00 22.11 H new ATOM 278 N HIS A 20 4.305 10.020 -7.207 1.00 32.51 N ATOM 279 CA HIS A 20 3.860 10.573 -8.481 1.00 25.12 C ATOM 280 C HIS A 20 2.887 11.727 -8.262 1.00 14.32 C ATOM 281 O HIS A 20 2.731 12.594 -9.123 1.00 22.41 O ATOM 282 CB HIS A 20 3.198 9.487 -9.329 1.00 42.12 C ATOM 283 CG HIS A 20 1.733 9.329 -9.065 1.00 11.31 C ATOM 284 ND1 HIS A 20 0.762 9.978 -9.798 1.00 73.40 N ATOM 285 CD2 HIS A 20 1.074 8.590 -8.142 1.00 21.11 C ATOM 286 CE1 HIS A 20 -0.430 9.646 -9.337 1.00 71.42 C ATOM 287 NE2 HIS A 20 -0.269 8.805 -8.331 1.00 60.25 N ATOM 0 H HIS A 20 3.849 9.146 -6.944 1.00 32.51 H new ATOM 0 HA HIS A 20 4.734 10.953 -9.009 1.00 25.12 H new ATOM 0 HB2 HIS A 20 3.345 9.721 -10.383 1.00 42.12 H new ATOM 0 HB3 HIS A 20 3.697 8.536 -9.141 1.00 42.12 H new ATOM 0 HD2 HIS A 20 1.521 7.950 -7.396 1.00 21.11 H new ATOM 0 HE1 HIS A 20 -1.376 10.002 -9.718 1.00 71.42 H new ATOM 0 HE2 HIS A 20 -1.020 8.384 -7.784 1.00 60.25 H new ATOM 295 N PHE A 21 2.232 11.732 -7.105 1.00 22.13 N ATOM 296 CA PHE A 21 1.273 12.778 -6.773 1.00 15.41 C ATOM 297 C PHE A 21 1.731 13.571 -5.553 1.00 65.11 C ATOM 298 O PHE A 21 0.947 13.998 -4.741 1.00 43.34 O ATOM 299 CB PHE A 21 -0.106 12.170 -6.511 1.00 74.10 C ATOM 300 CG PHE A 21 -1.233 12.950 -7.127 1.00 45.32 C ATOM 301 CD1 PHE A 21 -1.290 14.328 -6.999 1.00 50.03 C ATOM 302 CD2 PHE A 21 -2.235 12.304 -7.834 1.00 41.22 C ATOM 303 CE1 PHE A 21 -2.324 15.050 -7.566 1.00 72.33 C ATOM 304 CE2 PHE A 21 -3.271 13.020 -8.402 1.00 53.31 C ATOM 305 CZ PHE A 21 -3.318 14.393 -8.267 1.00 42.34 C ATOM 0 H PHE A 21 2.349 11.022 -6.382 1.00 22.13 H new ATOM 0 HA PHE A 21 1.208 13.458 -7.622 1.00 15.41 H new ATOM 0 HB2 PHE A 21 -0.125 11.152 -6.899 1.00 74.10 H new ATOM 0 HB3 PHE A 21 -0.266 12.104 -5.435 1.00 74.10 H new ATOM 0 HD1 PHE A 21 -0.517 14.845 -6.449 1.00 50.03 H new ATOM 0 HD2 PHE A 21 -2.206 11.230 -7.942 1.00 41.22 H new ATOM 0 HE1 PHE A 21 -2.355 16.124 -7.461 1.00 72.33 H new ATOM 0 HE2 PHE A 21 -4.045 12.505 -8.952 1.00 53.31 H new ATOM 0 HZ PHE A 21 -4.130 14.953 -8.708 1.00 42.34 H new