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= -0.768 K(o=-0.77,f=-1.5) USER MOD Single : A 20 HIS : no HD1:sc= -0.89 X(o=-0.89,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.269 -15.573 0.790 1.00 13.40 N ATOM 11 CA LEU A 2 -5.632 -14.456 -0.077 1.00 35.21 C ATOM 12 C LEU A 2 -5.014 -13.155 0.424 1.00 12.34 C ATOM 13 O LEU A 2 -4.201 -12.537 -0.265 1.00 41.35 O ATOM 14 CB LEU A 2 -7.153 -14.316 -0.150 1.00 72.13 C ATOM 15 CG LEU A 2 -7.737 -14.055 -1.540 1.00 35.40 C ATOM 16 CD1 LEU A 2 -7.182 -12.762 -2.117 1.00 61.44 C ATOM 17 CD2 LEU A 2 -7.444 -15.225 -2.468 1.00 34.43 C ATOM 0 HA LEU A 2 -5.243 -14.661 -1.075 1.00 35.21 H new ATOM 0 HB2 LEU A 2 -7.601 -15.228 0.245 1.00 72.13 H new ATOM 0 HB3 LEU A 2 -7.455 -13.501 0.508 1.00 72.13 H new ATOM 0 HG LEU A 2 -8.818 -13.952 -1.447 1.00 35.40 H new ATOM 0 HD11 LEU A 2 -7.608 -12.592 -3.106 1.00 61.44 H new ATOM 0 HD12 LEU A 2 -7.442 -11.930 -1.462 1.00 61.44 H new ATOM 0 HD13 LEU A 2 -6.097 -12.835 -2.197 1.00 61.44 H new ATOM 0 HD21 LEU A 2 -7.866 -15.023 -3.452 1.00 34.43 H new ATOM 0 HD22 LEU A 2 -6.366 -15.358 -2.556 1.00 34.43 H new ATOM 0 HD23 LEU A 2 -7.890 -16.133 -2.061 1.00 34.43 H new ATOM 29 N PHE A 3 -5.401 -12.745 1.627 1.00 32.35 N ATOM 30 CA PHE A 3 -4.884 -11.518 2.220 1.00 71.20 C ATOM 31 C PHE A 3 -3.374 -11.605 2.419 1.00 14.43 C ATOM 32 O PHE A 3 -2.675 -10.593 2.399 1.00 3.23 O ATOM 33 CB PHE A 3 -5.571 -11.245 3.559 1.00 75.01 C ATOM 34 CG PHE A 3 -6.210 -9.888 3.640 1.00 44.11 C ATOM 35 CD1 PHE A 3 -5.471 -8.781 4.025 1.00 64.12 C ATOM 36 CD2 PHE A 3 -7.551 -9.720 3.331 1.00 75.42 C ATOM 37 CE1 PHE A 3 -6.057 -7.531 4.099 1.00 23.31 C ATOM 38 CE2 PHE A 3 -8.142 -8.472 3.403 1.00 32.24 C ATOM 39 CZ PHE A 3 -7.394 -7.377 3.789 1.00 21.45 C ATOM 0 H PHE A 3 -6.072 -13.245 2.211 1.00 32.35 H new ATOM 0 HA PHE A 3 -5.096 -10.696 1.536 1.00 71.20 H new ATOM 0 HB2 PHE A 3 -6.332 -12.007 3.730 1.00 75.01 H new ATOM 0 HB3 PHE A 3 -4.838 -11.341 4.360 1.00 75.01 H new ATOM 0 HD1 PHE A 3 -4.425 -8.896 4.270 1.00 64.12 H new ATOM 0 HD2 PHE A 3 -8.141 -10.573 3.031 1.00 75.42 H new ATOM 0 HE1 PHE A 3 -5.470 -6.676 4.399 1.00 23.31 H new ATOM 0 HE2 PHE A 3 -9.187 -8.354 3.158 1.00 32.24 H new ATOM 0 HZ PHE A 3 -7.854 -6.402 3.848 1.00 21.45 H new ATOM 49 N GLY A 4 -2.876 -12.823 2.614 1.00 63.43 N ATOM 50 CA GLY A 4 -1.453 -13.020 2.814 1.00 42.21 C ATOM 51 C GLY A 4 -0.618 -12.360 1.735 1.00 54.53 C ATOM 52 O GLY A 4 0.525 -11.971 1.975 1.00 54.11 O ATOM 0 H GLY A 4 -3.434 -13.677 2.637 1.00 63.43 H new ATOM 0 HA2 GLY A 4 -1.167 -12.619 3.786 1.00 42.21 H new ATOM 0 HA3 GLY A 4 -1.237 -14.088 2.834 1.00 42.21 H new ATOM 56 N VAL A 5 -1.190 -12.232 0.542 1.00 64.20 N ATOM 57 CA VAL A 5 -0.490 -11.615 -0.578 1.00 44.43 C ATOM 58 C VAL A 5 -0.877 -10.147 -0.726 1.00 15.53 C ATOM 59 O VAL A 5 -0.112 -9.343 -1.260 1.00 2.32 O ATOM 60 CB VAL A 5 -0.790 -12.347 -1.900 1.00 22.03 C ATOM 61 CG1 VAL A 5 -0.080 -11.668 -3.060 1.00 3.51 C ATOM 62 CG2 VAL A 5 -0.387 -13.811 -1.800 1.00 41.11 C ATOM 0 H VAL A 5 -2.136 -12.547 0.326 1.00 64.20 H new ATOM 0 HA VAL A 5 0.576 -11.688 -0.364 1.00 44.43 H new ATOM 0 HB VAL A 5 -1.863 -12.300 -2.086 1.00 22.03 H new ATOM 0 HG11 VAL A 5 -0.304 -12.199 -3.985 1.00 3.51 H new ATOM 0 HG12 VAL A 5 -0.422 -10.636 -3.142 1.00 3.51 H new ATOM 0 HG13 VAL A 5 0.996 -11.681 -2.886 1.00 3.51 H new ATOM 0 HG21 VAL A 5 -0.606 -14.314 -2.742 1.00 41.11 H new ATOM 0 HG22 VAL A 5 0.680 -13.881 -1.590 1.00 41.11 H new ATOM 0 HG23 VAL A 5 -0.947 -14.288 -0.996 1.00 41.11 H new ATOM 72 N LEU A 6 -2.067 -9.803 -0.246 1.00 43.11 N ATOM 73 CA LEU A 6 -2.555 -8.431 -0.324 1.00 41.25 C ATOM 74 C LEU A 6 -1.567 -7.464 0.321 1.00 3.53 C ATOM 75 O LEU A 6 -1.525 -6.283 -0.023 1.00 54.45 O ATOM 76 CB LEU A 6 -3.919 -8.315 0.360 1.00 4.31 C ATOM 77 CG LEU A 6 -5.139 -8.562 -0.529 1.00 53.51 C ATOM 78 CD1 LEU A 6 -6.412 -8.569 0.303 1.00 31.24 C ATOM 79 CD2 LEU A 6 -5.221 -7.510 -1.625 1.00 3.35 C ATOM 0 H LEU A 6 -2.711 -10.455 0.201 1.00 43.11 H new ATOM 0 HA LEU A 6 -2.659 -8.167 -1.377 1.00 41.25 H new ATOM 0 HB2 LEU A 6 -3.949 -9.023 1.189 1.00 4.31 H new ATOM 0 HB3 LEU A 6 -4.004 -7.317 0.790 1.00 4.31 H new ATOM 0 HG LEU A 6 -5.031 -9.540 -0.999 1.00 53.51 H new ATOM 0 HD11 LEU A 6 -7.270 -8.746 -0.346 1.00 31.24 H new ATOM 0 HD12 LEU A 6 -6.353 -9.360 1.051 1.00 31.24 H new ATOM 0 HD13 LEU A 6 -6.526 -7.606 0.801 1.00 31.24 H new ATOM 0 HD21 LEU A 6 -6.095 -7.701 -2.248 1.00 3.35 H new ATOM 0 HD22 LEU A 6 -5.306 -6.521 -1.175 1.00 3.35 H new ATOM 0 HD23 LEU A 6 -4.321 -7.553 -2.239 1.00 3.35 H new ATOM 91 N ALA A 7 -0.771 -7.975 1.255 1.00 1.54 N ATOM 92 CA ALA A 7 0.221 -7.158 1.944 1.00 63.12 C ATOM 93 C ALA A 7 1.245 -6.596 0.963 1.00 55.51 C ATOM 94 O ALA A 7 1.832 -5.539 1.201 1.00 30.55 O ATOM 95 CB ALA A 7 0.913 -7.971 3.027 1.00 4.21 C ATOM 0 H ALA A 7 -0.794 -8.951 1.552 1.00 1.54 H new ATOM 0 HA ALA A 7 -0.295 -6.318 2.410 1.00 63.12 H new ATOM 0 HB1 ALA A 7 1.651 -7.349 3.533 1.00 4.21 H new ATOM 0 HB2 ALA A 7 0.174 -8.318 3.749 1.00 4.21 H new ATOM 0 HB3 ALA A 7 1.410 -8.829 2.576 1.00 4.21 H new ATOM 101 N LYS A 8 1.457 -7.309 -0.137 1.00 62.14 N ATOM 102 CA LYS A 8 2.411 -6.882 -1.154 1.00 40.40 C ATOM 103 C LYS A 8 2.017 -5.527 -1.735 1.00 63.42 C ATOM 104 O LYS A 8 2.839 -4.833 -2.331 1.00 3.15 O ATOM 105 CB LYS A 8 2.497 -7.923 -2.272 1.00 73.53 C ATOM 106 CG LYS A 8 3.908 -8.149 -2.785 1.00 73.30 C ATOM 107 CD LYS A 8 4.211 -7.274 -3.989 1.00 4.21 C ATOM 108 CE LYS A 8 5.091 -7.997 -4.998 1.00 42.44 C ATOM 109 NZ LYS A 8 5.740 -7.049 -5.946 1.00 31.44 N ATOM 0 H LYS A 8 0.981 -8.186 -0.348 1.00 62.14 H new ATOM 0 HA LYS A 8 3.388 -6.785 -0.681 1.00 40.40 H new ATOM 0 HB2 LYS A 8 2.096 -8.869 -1.908 1.00 73.53 H new ATOM 0 HB3 LYS A 8 1.864 -7.607 -3.101 1.00 73.53 H new ATOM 0 HG2 LYS A 8 4.623 -7.936 -1.990 1.00 73.30 H new ATOM 0 HG3 LYS A 8 4.034 -9.197 -3.055 1.00 73.30 H new ATOM 0 HD2 LYS A 8 3.278 -6.975 -4.467 1.00 4.21 H new ATOM 0 HD3 LYS A 8 4.707 -6.361 -3.661 1.00 4.21 H new ATOM 0 HE2 LYS A 8 5.857 -8.565 -4.471 1.00 42.44 H new ATOM 0 HE3 LYS A 8 4.490 -8.715 -5.556 1.00 42.44 H new ATOM 0 HZ1 LYS A 8 6.331 -7.580 -6.617 1.00 31.44 H new ATOM 0 HZ2 LYS A 8 5.009 -6.525 -6.468 1.00 31.44 H new ATOM 0 HZ3 LYS A 8 6.334 -6.380 -5.416 1.00 31.44 H new ATOM 123 N VAL A 9 0.752 -5.158 -1.558 1.00 73.42 N ATOM 124 CA VAL A 9 0.248 -3.886 -2.063 1.00 2.05 C ATOM 125 C VAL A 9 -0.622 -3.188 -1.024 1.00 2.45 C ATOM 126 O VAL A 9 -1.728 -2.743 -1.325 1.00 43.24 O ATOM 127 CB VAL A 9 -0.568 -4.078 -3.355 1.00 31.31 C ATOM 128 CG1 VAL A 9 -0.757 -2.750 -4.070 1.00 0.41 C ATOM 129 CG2 VAL A 9 0.108 -5.093 -4.265 1.00 40.30 C ATOM 0 H VAL A 9 0.057 -5.722 -1.069 1.00 73.42 H new ATOM 0 HA VAL A 9 1.117 -3.265 -2.281 1.00 2.05 H new ATOM 0 HB VAL A 9 -1.553 -4.462 -3.089 1.00 31.31 H new ATOM 0 HG11 VAL A 9 -1.336 -2.906 -4.980 1.00 0.41 H new ATOM 0 HG12 VAL A 9 -1.288 -2.057 -3.417 1.00 0.41 H new ATOM 0 HG13 VAL A 9 0.217 -2.333 -4.326 1.00 0.41 H new ATOM 0 HG21 VAL A 9 -0.482 -5.217 -5.173 1.00 40.30 H new ATOM 0 HG22 VAL A 9 1.106 -4.740 -4.525 1.00 40.30 H new ATOM 0 HG23 VAL A 9 0.185 -6.050 -3.749 1.00 40.30 H new ATOM 139 N ALA A 10 -0.112 -3.095 0.200 1.00 71.41 N ATOM 140 CA ALA A 10 -0.842 -2.448 1.284 1.00 34.14 C ATOM 141 C ALA A 10 0.104 -2.013 2.399 1.00 32.51 C ATOM 142 O ALA A 10 0.449 -2.841 3.220 1.00 64.22 O ATOM 143 CB ALA A 10 -1.911 -3.382 1.830 1.00 54.14 C ATOM 0 H ALA A 10 0.803 -3.459 0.466 1.00 71.41 H new ATOM 0 HA ALA A 10 -1.324 -1.556 0.884 1.00 34.14 H new ATOM 0 HB1 ALA A 10 -2.448 -2.887 2.639 1.00 54.14 H new ATOM 0 HB2 ALA A 10 -2.610 -3.640 1.034 1.00 54.14 H new ATOM 0 HB3 ALA A 10 -1.442 -4.290 2.209 1.00 54.14 H new ATOM 168 N HIS A 12 3.114 0.147 1.499 1.00 32.21 N ATOM 169 CA HIS A 12 4.208 0.709 0.714 1.00 32.41 C ATOM 170 C HIS A 12 3.672 1.484 -0.486 1.00 52.22 C ATOM 171 O HIS A 12 4.354 2.353 -1.030 1.00 63.13 O ATOM 172 CB HIS A 12 5.147 -0.401 0.241 1.00 65.20 C ATOM 173 CG HIS A 12 4.679 -1.092 -1.003 1.00 52.20 C ATOM 174 ND1 HIS A 12 5.473 -1.250 -2.120 1.00 74.22 N ATOM 175 CD2 HIS A 12 3.492 -1.669 -1.302 1.00 44.22 C ATOM 176 CE1 HIS A 12 4.793 -1.893 -3.052 1.00 35.23 C ATOM 177 NE2 HIS A 12 3.589 -2.159 -2.581 1.00 62.12 N ATOM 0 HA HIS A 12 4.764 1.397 1.351 1.00 32.41 H new ATOM 0 HB2 HIS A 12 6.135 0.022 0.062 1.00 65.20 H new ATOM 0 HB3 HIS A 12 5.255 -1.138 1.037 1.00 65.20 H new ATOM 0 HD1 HIS A 12 6.434 -0.922 -2.212 1.00 74.22 H new ATOM 0 HD2 HIS A 12 2.629 -1.732 -0.655 1.00 44.22 H new ATOM 0 HE1 HIS A 12 5.160 -2.156 -4.033 1.00 35.23 H new ATOM 185 N VAL A 13 2.448 1.163 -0.893 1.00 3.24 N ATOM 186 CA VAL A 13 1.821 1.829 -2.029 1.00 54.35 C ATOM 187 C VAL A 13 1.790 3.341 -1.830 1.00 11.33 C ATOM 188 O VAL A 13 2.252 4.100 -2.683 1.00 2.11 O ATOM 189 CB VAL A 13 0.384 1.323 -2.253 1.00 0.43 C ATOM 190 CG1 VAL A 13 -0.310 2.144 -3.329 1.00 52.52 C ATOM 191 CG2 VAL A 13 0.391 -0.153 -2.619 1.00 24.00 C ATOM 0 H VAL A 13 1.871 0.446 -0.453 1.00 3.24 H new ATOM 0 HA VAL A 13 2.423 1.592 -2.907 1.00 54.35 H new ATOM 0 HB VAL A 13 -0.173 1.441 -1.324 1.00 0.43 H new ATOM 0 HG11 VAL A 13 -1.324 1.772 -3.473 1.00 52.52 H new ATOM 0 HG12 VAL A 13 -0.347 3.189 -3.022 1.00 52.52 H new ATOM 0 HG13 VAL A 13 0.244 2.060 -4.264 1.00 52.52 H new ATOM 0 HG21 VAL A 13 -0.633 -0.494 -2.774 1.00 24.00 H new ATOM 0 HG22 VAL A 13 0.964 -0.298 -3.535 1.00 24.00 H new ATOM 0 HG23 VAL A 13 0.846 -0.726 -1.811 1.00 24.00 H new ATOM 201 N VAL A 14 1.244 3.773 -0.698 1.00 34.24 N ATOM 202 CA VAL A 14 1.154 5.194 -0.386 1.00 55.11 C ATOM 203 C VAL A 14 2.504 5.881 -0.558 1.00 64.21 C ATOM 204 O VAL A 14 2.577 7.029 -0.994 1.00 50.21 O ATOM 205 CB VAL A 14 0.655 5.422 1.053 1.00 72.24 C ATOM 206 CG1 VAL A 14 0.644 6.907 1.386 1.00 32.11 C ATOM 207 CG2 VAL A 14 -0.728 4.815 1.239 1.00 44.34 C ATOM 0 H VAL A 14 0.857 3.159 0.019 1.00 34.24 H new ATOM 0 HA VAL A 14 0.438 5.626 -1.084 1.00 55.11 H new ATOM 0 HB VAL A 14 1.340 4.926 1.740 1.00 72.24 H new ATOM 0 HG11 VAL A 14 0.289 7.048 2.407 1.00 32.11 H new ATOM 0 HG12 VAL A 14 1.653 7.308 1.294 1.00 32.11 H new ATOM 0 HG13 VAL A 14 -0.018 7.430 0.696 1.00 32.11 H new ATOM 0 HG21 VAL A 14 -1.066 4.985 2.261 1.00 44.34 H new ATOM 0 HG22 VAL A 14 -1.426 5.281 0.544 1.00 44.34 H new ATOM 0 HG23 VAL A 14 -0.684 3.743 1.045 1.00 44.34 H new ATOM 217 N GLY A 15 3.573 5.170 -0.213 1.00 33.41 N ATOM 218 CA GLY A 15 4.907 5.726 -0.337 1.00 13.51 C ATOM 219 C GLY A 15 5.234 6.137 -1.759 1.00 73.43 C ATOM 220 O GLY A 15 6.001 7.073 -1.981 1.00 55.14 O ATOM 0 H GLY A 15 3.538 4.218 0.151 1.00 33.41 H new ATOM 0 HA2 GLY A 15 4.999 6.592 0.318 1.00 13.51 H new ATOM 0 HA3 GLY A 15 5.637 4.991 0.002 1.00 13.51 H new ATOM 224 N ALA A 16 4.652 5.433 -2.724 1.00 31.14 N ATOM 225 CA ALA A 16 4.887 5.729 -4.132 1.00 63.12 C ATOM 226 C ALA A 16 3.801 6.645 -4.688 1.00 32.30 C ATOM 227 O ALA A 16 4.092 7.619 -5.383 1.00 12.44 O ATOM 228 CB ALA A 16 4.956 4.441 -4.939 1.00 34.31 C ATOM 0 H ALA A 16 4.015 4.654 -2.557 1.00 31.14 H new ATOM 0 HA ALA A 16 5.842 6.247 -4.214 1.00 63.12 H new ATOM 0 HB1 ALA A 16 5.132 4.678 -5.988 1.00 34.31 H new ATOM 0 HB2 ALA A 16 5.771 3.821 -4.566 1.00 34.31 H new ATOM 0 HB3 ALA A 16 4.015 3.900 -4.842 1.00 34.31 H new ATOM 234 N ILE A 17 2.549 6.325 -4.379 1.00 44.01 N ATOM 235 CA ILE A 17 1.421 7.120 -4.848 1.00 61.44 C ATOM 236 C ILE A 17 1.562 8.578 -4.425 1.00 43.25 C ATOM 237 O ILE A 17 1.215 9.489 -5.176 1.00 64.43 O ATOM 238 CB ILE A 17 0.084 6.569 -4.315 1.00 14.44 C ATOM 239 CG1 ILE A 17 -0.099 5.113 -4.744 1.00 75.33 C ATOM 240 CG2 ILE A 17 -1.074 7.423 -4.809 1.00 63.32 C ATOM 241 CD1 ILE A 17 -0.055 4.913 -6.242 1.00 0.42 C ATOM 0 H ILE A 17 2.290 5.521 -3.806 1.00 44.01 H new ATOM 0 HA ILE A 17 1.422 7.059 -5.936 1.00 61.44 H new ATOM 0 HB ILE A 17 0.099 6.607 -3.226 1.00 14.44 H new ATOM 0 HG12 ILE A 17 0.680 4.506 -4.282 1.00 75.33 H new ATOM 0 HG13 ILE A 17 -1.054 4.749 -4.365 1.00 75.33 H new ATOM 0 HG21 ILE A 17 -2.012 7.022 -4.425 1.00 63.32 H new ATOM 0 HG22 ILE A 17 -0.946 8.447 -4.458 1.00 63.32 H new ATOM 0 HG23 ILE A 17 -1.095 7.413 -5.899 1.00 63.32 H new ATOM 0 HD11 ILE A 17 -0.192 3.856 -6.472 1.00 0.42 H new ATOM 0 HD12 ILE A 17 -0.851 5.492 -6.710 1.00 0.42 H new ATOM 0 HD13 ILE A 17 0.909 5.246 -6.625 1.00 0.42 H new ATOM 253 N ALA A 18 2.075 8.791 -3.218 1.00 52.20 N ATOM 254 CA ALA A 18 2.265 10.139 -2.696 1.00 3.13 C ATOM 255 C ALA A 18 3.444 10.829 -3.376 1.00 74.21 C ATOM 256 O ALA A 18 3.643 12.033 -3.220 1.00 71.31 O ATOM 257 CB ALA A 18 2.474 10.097 -1.190 1.00 51.51 C ATOM 0 H ALA A 18 2.366 8.048 -2.583 1.00 52.20 H new ATOM 0 HA ALA A 18 1.365 10.716 -2.911 1.00 3.13 H new ATOM 0 HB1 ALA A 18 2.615 11.110 -0.814 1.00 51.51 H new ATOM 0 HB2 ALA A 18 1.601 9.651 -0.714 1.00 51.51 H new ATOM 0 HB3 ALA A 18 3.357 9.500 -0.962 1.00 51.51 H new ATOM 263 N GLU A 19 4.221 10.057 -4.130 1.00 52.11 N ATOM 264 CA GLU A 19 5.380 10.596 -4.831 1.00 21.12 C ATOM 265 C GLU A 19 4.952 11.372 -6.073 1.00 22.11 C ATOM 266 O GLU A 19 5.378 12.507 -6.286 1.00 44.21 O ATOM 267 CB GLU A 19 6.335 9.467 -5.225 1.00 44.10 C ATOM 268 CG GLU A 19 7.785 9.908 -5.341 1.00 60.22 C ATOM 269 CD GLU A 19 8.514 9.868 -4.012 1.00 23.41 C ATOM 270 OE1 GLU A 19 8.353 10.818 -3.219 1.00 14.05 O ATOM 271 OE2 GLU A 19 9.247 8.886 -3.768 1.00 40.23 O ATOM 0 H GLU A 19 4.069 9.058 -4.271 1.00 52.11 H new ATOM 0 HA GLU A 19 5.896 11.280 -4.157 1.00 21.12 H new ATOM 0 HB2 GLU A 19 6.265 8.669 -4.486 1.00 44.10 H new ATOM 0 HB3 GLU A 19 6.014 9.048 -6.179 1.00 44.10 H new ATOM 0 HG2 GLU A 19 8.301 9.265 -6.054 1.00 60.22 H new ATOM 0 HG3 GLU A 19 7.822 10.921 -5.741 1.00 60.22 H new ATOM 278 N HIS A 20 4.107 10.751 -6.891 1.00 53.42 N ATOM 279 CA HIS A 20 3.620 11.383 -8.112 1.00 13.35 C ATOM 280 C HIS A 20 2.529 12.401 -7.799 1.00 73.51 C ATOM 281 O HIS A 20 2.294 13.331 -8.570 1.00 41.14 O ATOM 282 CB HIS A 20 3.088 10.327 -9.080 1.00 61.40 C ATOM 283 CG HIS A 20 1.643 9.992 -8.866 1.00 11.21 C ATOM 284 ND1 HIS A 20 0.619 10.601 -9.560 1.00 51.53 N ATOM 285 CD2 HIS A 20 1.054 9.105 -8.030 1.00 13.21 C ATOM 286 CE1 HIS A 20 -0.537 10.105 -9.158 1.00 44.11 C ATOM 287 NE2 HIS A 20 -0.301 9.195 -8.231 1.00 61.42 N ATOM 0 H HIS A 20 3.746 9.811 -6.730 1.00 53.42 H new ATOM 0 HA HIS A 20 4.455 11.905 -8.580 1.00 13.35 H new ATOM 0 HB2 HIS A 20 3.223 10.682 -10.102 1.00 61.40 H new ATOM 0 HB3 HIS A 20 3.682 9.419 -8.977 1.00 61.40 H new ATOM 0 HD2 HIS A 20 1.556 8.449 -7.335 1.00 13.21 H new ATOM 0 HE1 HIS A 20 -1.510 10.395 -9.525 1.00 44.11 H new ATOM 0 HE2 HIS A 20 -1.010 8.648 -7.743 1.00 61.42 H new ATOM 295 N PHE A 21 1.863 12.218 -6.663 1.00 22.14 N ATOM 296 CA PHE A 21 0.795 13.120 -6.249 1.00 72.51 C ATOM 297 C PHE A 21 1.132 13.789 -4.920 1.00 5.13 C ATOM 298 O PHE A 21 0.281 14.048 -4.105 1.00 12.14 O ATOM 299 CB PHE A 21 -0.526 12.356 -6.127 1.00 54.43 C ATOM 300 CG PHE A 21 -1.677 13.037 -6.812 1.00 20.30 C ATOM 301 CD1 PHE A 21 -1.716 13.137 -8.194 1.00 33.43 C ATOM 302 CD2 PHE A 21 -2.720 13.575 -6.076 1.00 32.34 C ATOM 303 CE1 PHE A 21 -2.773 13.762 -8.827 1.00 43.14 C ATOM 304 CE2 PHE A 21 -3.779 14.201 -6.703 1.00 64.11 C ATOM 305 CZ PHE A 21 -3.807 14.294 -8.081 1.00 45.12 C ATOM 0 H PHE A 21 2.044 11.453 -6.013 1.00 22.14 H new ATOM 0 HA PHE A 21 0.692 13.894 -7.009 1.00 72.51 H new ATOM 0 HB2 PHE A 21 -0.400 11.359 -6.549 1.00 54.43 H new ATOM 0 HB3 PHE A 21 -0.766 12.227 -5.072 1.00 54.43 H new ATOM 0 HD1 PHE A 21 -0.911 12.722 -8.782 1.00 33.43 H new ATOM 0 HD2 PHE A 21 -2.705 13.504 -4.998 1.00 32.34 H new ATOM 0 HE1 PHE A 21 -2.791 13.835 -9.904 1.00 43.14 H new ATOM 0 HE2 PHE A 21 -4.585 14.618 -6.117 1.00 64.11 H new ATOM 0 HZ PHE A 21 -4.635 14.781 -8.574 1.00 45.12 H new