USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=0 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= -0.551 K(o=-0.55,f=-1.5) USER MOD Single : A 20 HIS : no HD1:sc= -0.831 X(o=-0.83,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.911 -15.505 0.596 1.00 52.52 N ATOM 11 CA LEU A 2 -5.275 -14.348 -0.216 1.00 21.04 C ATOM 12 C LEU A 2 -4.663 -13.071 0.352 1.00 42.34 C ATOM 13 O LEU A 2 -3.836 -12.426 -0.294 1.00 74.41 O ATOM 14 CB LEU A 2 -6.797 -14.209 -0.289 1.00 23.41 C ATOM 15 CG LEU A 2 -7.350 -13.537 -1.545 1.00 73.25 C ATOM 16 CD1 LEU A 2 -6.859 -12.101 -1.643 1.00 73.34 C ATOM 17 CD2 LEU A 2 -6.957 -14.324 -2.787 1.00 45.32 C ATOM 0 HA LEU A 2 -4.882 -14.502 -1.221 1.00 21.04 H new ATOM 0 HB2 LEU A 2 -7.237 -15.203 -0.210 1.00 23.41 H new ATOM 0 HB3 LEU A 2 -7.132 -13.642 0.580 1.00 23.41 H new ATOM 0 HG LEU A 2 -8.438 -13.522 -1.477 1.00 73.25 H new ATOM 0 HD11 LEU A 2 -7.263 -11.639 -2.544 1.00 73.34 H new ATOM 0 HD12 LEU A 2 -7.191 -11.542 -0.768 1.00 73.34 H new ATOM 0 HD13 LEU A 2 -5.770 -12.091 -1.688 1.00 73.34 H new ATOM 0 HD21 LEU A 2 -7.359 -13.831 -3.672 1.00 45.32 H new ATOM 0 HD22 LEU A 2 -5.870 -14.370 -2.860 1.00 45.32 H new ATOM 0 HD23 LEU A 2 -7.360 -15.335 -2.720 1.00 45.32 H new ATOM 29 N PHE A 3 -5.073 -12.712 1.563 1.00 1.14 N ATOM 30 CA PHE A 3 -4.565 -11.513 2.218 1.00 3.21 C ATOM 31 C PHE A 3 -3.045 -11.563 2.342 1.00 61.42 C ATOM 32 O PHE A 3 -2.378 -10.530 2.369 1.00 22.34 O ATOM 33 CB PHE A 3 -5.195 -11.356 3.604 1.00 53.04 C ATOM 34 CG PHE A 3 -5.796 -10.000 3.838 1.00 14.22 C ATOM 35 CD1 PHE A 3 -5.018 -8.954 4.308 1.00 53.11 C ATOM 36 CD2 PHE A 3 -7.141 -9.771 3.591 1.00 64.14 C ATOM 37 CE1 PHE A 3 -5.568 -7.705 4.525 1.00 14.30 C ATOM 38 CE2 PHE A 3 -7.696 -8.524 3.805 1.00 32.32 C ATOM 39 CZ PHE A 3 -6.909 -7.490 4.274 1.00 74.22 C ATOM 0 H PHE A 3 -5.756 -13.235 2.111 1.00 1.14 H new ATOM 0 HA PHE A 3 -4.835 -10.653 1.604 1.00 3.21 H new ATOM 0 HB2 PHE A 3 -5.968 -12.114 3.731 1.00 53.04 H new ATOM 0 HB3 PHE A 3 -4.436 -11.544 4.363 1.00 53.04 H new ATOM 0 HD1 PHE A 3 -3.969 -9.117 4.507 1.00 53.11 H new ATOM 0 HD2 PHE A 3 -7.762 -10.576 3.227 1.00 64.14 H new ATOM 0 HE1 PHE A 3 -4.950 -6.898 4.890 1.00 14.30 H new ATOM 0 HE2 PHE A 3 -8.744 -8.358 3.606 1.00 32.32 H new ATOM 0 HZ PHE A 3 -7.342 -6.515 4.444 1.00 74.22 H new ATOM 49 N GLY A 4 -2.503 -12.776 2.418 1.00 40.44 N ATOM 50 CA GLY A 4 -1.067 -12.940 2.539 1.00 65.12 C ATOM 51 C GLY A 4 -0.303 -12.166 1.482 1.00 32.53 C ATOM 52 O GLY A 4 0.816 -11.713 1.721 1.00 33.25 O ATOM 0 H GLY A 4 -3.034 -13.647 2.398 1.00 40.44 H new ATOM 0 HA2 GLY A 4 -0.749 -12.609 3.528 1.00 65.12 H new ATOM 0 HA3 GLY A 4 -0.818 -13.998 2.461 1.00 65.12 H new ATOM 56 N VAL A 5 -0.909 -12.015 0.308 1.00 21.31 N ATOM 57 CA VAL A 5 -0.279 -11.292 -0.790 1.00 21.34 C ATOM 58 C VAL A 5 -0.769 -9.849 -0.850 1.00 62.21 C ATOM 59 O VAL A 5 -0.094 -8.975 -1.396 1.00 14.02 O ATOM 60 CB VAL A 5 -0.556 -11.974 -2.143 1.00 53.30 C ATOM 61 CG1 VAL A 5 0.079 -11.185 -3.277 1.00 50.44 C ATOM 62 CG2 VAL A 5 -0.049 -13.408 -2.131 1.00 2.43 C ATOM 0 H VAL A 5 -1.835 -12.384 0.093 1.00 21.31 H new ATOM 0 HA VAL A 5 0.794 -11.301 -0.601 1.00 21.34 H new ATOM 0 HB VAL A 5 -1.634 -11.996 -2.306 1.00 53.30 H new ATOM 0 HG11 VAL A 5 -0.127 -11.681 -4.225 1.00 50.44 H new ATOM 0 HG12 VAL A 5 -0.337 -10.178 -3.297 1.00 50.44 H new ATOM 0 HG13 VAL A 5 1.157 -11.130 -3.123 1.00 50.44 H new ATOM 0 HG21 VAL A 5 -0.253 -13.874 -3.095 1.00 2.43 H new ATOM 0 HG22 VAL A 5 1.025 -13.413 -1.946 1.00 2.43 H new ATOM 0 HG23 VAL A 5 -0.555 -13.966 -1.343 1.00 2.43 H new ATOM 72 N LEU A 6 -1.947 -9.607 -0.285 1.00 5.12 N ATOM 73 CA LEU A 6 -2.528 -8.269 -0.274 1.00 34.54 C ATOM 74 C LEU A 6 -1.548 -7.254 0.305 1.00 13.23 C ATOM 75 O LEU A 6 -1.593 -6.071 -0.031 1.00 11.11 O ATOM 76 CB LEU A 6 -3.825 -8.263 0.538 1.00 12.13 C ATOM 77 CG LEU A 6 -5.109 -8.531 -0.247 1.00 72.23 C ATOM 78 CD1 LEU A 6 -6.294 -8.667 0.698 1.00 54.14 C ATOM 79 CD2 LEU A 6 -5.357 -7.423 -1.260 1.00 63.10 C ATOM 0 H LEU A 6 -2.518 -10.319 0.171 1.00 5.12 H new ATOM 0 HA LEU A 6 -2.748 -7.986 -1.303 1.00 34.54 H new ATOM 0 HB2 LEU A 6 -3.741 -9.012 1.325 1.00 12.13 H new ATOM 0 HB3 LEU A 6 -3.918 -7.294 1.029 1.00 12.13 H new ATOM 0 HG LEU A 6 -4.992 -9.470 -0.788 1.00 72.23 H new ATOM 0 HD11 LEU A 6 -7.199 -8.857 0.121 1.00 54.14 H new ATOM 0 HD12 LEU A 6 -6.119 -9.496 1.384 1.00 54.14 H new ATOM 0 HD13 LEU A 6 -6.413 -7.745 1.267 1.00 54.14 H new ATOM 0 HD21 LEU A 6 -6.275 -7.631 -1.809 1.00 63.10 H new ATOM 0 HD22 LEU A 6 -5.453 -6.470 -0.740 1.00 63.10 H new ATOM 0 HD23 LEU A 6 -4.521 -7.373 -1.957 1.00 63.10 H new ATOM 91 N ALA A 7 -0.661 -7.725 1.177 1.00 75.12 N ATOM 92 CA ALA A 7 0.333 -6.860 1.799 1.00 31.32 C ATOM 93 C ALA A 7 1.210 -6.188 0.748 1.00 11.12 C ATOM 94 O ALA A 7 1.720 -5.087 0.961 1.00 32.11 O ATOM 95 CB ALA A 7 1.188 -7.655 2.774 1.00 64.22 C ATOM 0 H ALA A 7 -0.611 -8.701 1.468 1.00 75.12 H new ATOM 0 HA ALA A 7 -0.193 -6.079 2.348 1.00 31.32 H new ATOM 0 HB1 ALA A 7 1.926 -6.996 3.231 1.00 64.22 H new ATOM 0 HB2 ALA A 7 0.553 -8.082 3.550 1.00 64.22 H new ATOM 0 HB3 ALA A 7 1.698 -8.457 2.240 1.00 64.22 H new ATOM 101 N LYS A 8 1.383 -6.856 -0.387 1.00 71.42 N ATOM 102 CA LYS A 8 2.198 -6.324 -1.472 1.00 30.32 C ATOM 103 C LYS A 8 1.636 -4.999 -1.975 1.00 74.15 C ATOM 104 O LYS A 8 2.341 -4.217 -2.613 1.00 55.52 O ATOM 105 CB LYS A 8 2.271 -7.330 -2.623 1.00 61.42 C ATOM 106 CG LYS A 8 3.641 -7.411 -3.274 1.00 23.50 C ATOM 107 CD LYS A 8 3.617 -8.285 -4.516 1.00 64.14 C ATOM 108 CE LYS A 8 4.469 -7.696 -5.630 1.00 41.40 C ATOM 109 NZ LYS A 8 5.164 -8.753 -6.416 1.00 55.33 N ATOM 0 H LYS A 8 0.969 -7.768 -0.579 1.00 71.42 H new ATOM 0 HA LYS A 8 3.202 -6.149 -1.087 1.00 30.32 H new ATOM 0 HB2 LYS A 8 1.996 -8.317 -2.250 1.00 61.42 H new ATOM 0 HB3 LYS A 8 1.534 -7.059 -3.379 1.00 61.42 H new ATOM 0 HG2 LYS A 8 3.979 -6.409 -3.539 1.00 23.50 H new ATOM 0 HG3 LYS A 8 4.361 -7.811 -2.560 1.00 23.50 H new ATOM 0 HD2 LYS A 8 3.980 -9.282 -4.267 1.00 64.14 H new ATOM 0 HD3 LYS A 8 2.590 -8.397 -4.863 1.00 64.14 H new ATOM 0 HE2 LYS A 8 3.839 -7.105 -6.295 1.00 41.40 H new ATOM 0 HE3 LYS A 8 5.207 -7.017 -5.202 1.00 41.40 H new ATOM 0 HZ1 LYS A 8 5.734 -8.310 -7.165 1.00 55.33 H new ATOM 0 HZ2 LYS A 8 5.785 -9.302 -5.787 1.00 55.33 H new ATOM 0 HZ3 LYS A 8 4.459 -9.386 -6.845 1.00 55.33 H new ATOM 123 N VAL A 9 0.362 -4.753 -1.684 1.00 3.35 N ATOM 124 CA VAL A 9 -0.293 -3.520 -2.105 1.00 34.34 C ATOM 125 C VAL A 9 -1.100 -2.910 -0.964 1.00 60.22 C ATOM 126 O VAL A 9 -2.204 -2.407 -1.171 1.00 73.22 O ATOM 127 CB VAL A 9 -1.227 -3.763 -3.307 1.00 24.41 C ATOM 128 CG1 VAL A 9 -2.431 -4.592 -2.888 1.00 33.42 C ATOM 129 CG2 VAL A 9 -1.665 -2.440 -3.917 1.00 25.35 C ATOM 0 H VAL A 9 -0.236 -5.391 -1.159 1.00 3.35 H new ATOM 0 HA VAL A 9 0.495 -2.827 -2.400 1.00 34.34 H new ATOM 0 HB VAL A 9 -0.678 -4.322 -4.065 1.00 24.41 H new ATOM 0 HG11 VAL A 9 -3.079 -4.753 -3.749 1.00 33.42 H new ATOM 0 HG12 VAL A 9 -2.094 -5.554 -2.502 1.00 33.42 H new ATOM 0 HG13 VAL A 9 -2.984 -4.063 -2.112 1.00 33.42 H new ATOM 0 HG21 VAL A 9 -2.324 -2.630 -4.764 1.00 25.35 H new ATOM 0 HG22 VAL A 9 -2.197 -1.853 -3.169 1.00 25.35 H new ATOM 0 HG23 VAL A 9 -0.789 -1.888 -4.256 1.00 25.35 H new ATOM 139 N ALA A 10 -0.541 -2.957 0.240 1.00 20.12 N ATOM 140 CA ALA A 10 -1.207 -2.406 1.414 1.00 62.22 C ATOM 141 C ALA A 10 -0.210 -2.144 2.538 1.00 13.41 C ATOM 142 O ALA A 10 0.118 -3.074 3.247 1.00 64.52 O ATOM 143 CB ALA A 10 -2.305 -3.347 1.887 1.00 2.14 C ATOM 0 H ALA A 10 0.372 -3.371 0.429 1.00 20.12 H new ATOM 0 HA ALA A 10 -1.656 -1.453 1.134 1.00 62.22 H new ATOM 0 HB1 ALA A 10 -2.794 -2.924 2.764 1.00 2.14 H new ATOM 0 HB2 ALA A 10 -3.038 -3.480 1.091 1.00 2.14 H new ATOM 0 HB3 ALA A 10 -1.870 -4.313 2.145 1.00 2.14 H new ATOM 168 N HIS A 12 2.892 0.076 1.823 1.00 14.41 N ATOM 169 CA HIS A 12 3.950 0.760 1.088 1.00 12.33 C ATOM 170 C HIS A 12 3.382 1.505 -0.116 1.00 71.20 C ATOM 171 O HIS A 12 4.042 2.369 -0.693 1.00 42.13 O ATOM 172 CB HIS A 12 5.011 -0.241 0.629 1.00 72.30 C ATOM 173 CG HIS A 12 4.705 -0.873 -0.694 1.00 11.31 C ATOM 174 ND1 HIS A 12 5.628 -0.966 -1.714 1.00 42.43 N ATOM 175 CD2 HIS A 12 3.572 -1.447 -1.161 1.00 55.42 C ATOM 176 CE1 HIS A 12 5.074 -1.567 -2.752 1.00 72.21 C ATOM 177 NE2 HIS A 12 3.827 -1.870 -2.442 1.00 55.11 N ATOM 0 HA HIS A 12 4.412 1.486 1.757 1.00 12.33 H new ATOM 0 HB2 HIS A 12 5.974 0.266 0.566 1.00 72.30 H new ATOM 0 HB3 HIS A 12 5.111 -1.023 1.382 1.00 72.30 H new ATOM 0 HD2 HIS A 12 2.640 -1.553 -0.625 1.00 55.42 H new ATOM 0 HE1 HIS A 12 5.559 -1.775 -3.694 1.00 72.21 H new ATOM 0 HE2 HIS A 12 3.161 -2.342 -3.054 1.00 55.11 H new ATOM 185 N VAL A 13 2.153 1.164 -0.491 1.00 15.11 N ATOM 186 CA VAL A 13 1.495 1.800 -1.626 1.00 71.31 C ATOM 187 C VAL A 13 1.545 3.319 -1.509 1.00 61.42 C ATOM 188 O VAL A 13 2.060 4.004 -2.393 1.00 24.04 O ATOM 189 CB VAL A 13 0.026 1.353 -1.746 1.00 51.22 C ATOM 190 CG1 VAL A 13 -0.656 2.064 -2.906 1.00 64.32 C ATOM 191 CG2 VAL A 13 -0.059 -0.157 -1.911 1.00 51.41 C ATOM 0 H VAL A 13 1.593 0.450 -0.025 1.00 15.11 H new ATOM 0 HA VAL A 13 2.035 1.489 -2.520 1.00 71.31 H new ATOM 0 HB VAL A 13 -0.495 1.625 -0.828 1.00 51.22 H new ATOM 0 HG11 VAL A 13 -1.693 1.735 -2.975 1.00 64.32 H new ATOM 0 HG12 VAL A 13 -0.627 3.141 -2.740 1.00 64.32 H new ATOM 0 HG13 VAL A 13 -0.137 1.826 -3.835 1.00 64.32 H new ATOM 0 HG21 VAL A 13 -1.104 -0.456 -1.994 1.00 51.41 H new ATOM 0 HG22 VAL A 13 0.477 -0.455 -2.812 1.00 51.41 H new ATOM 0 HG23 VAL A 13 0.389 -0.643 -1.045 1.00 51.41 H new ATOM 201 N VAL A 14 1.006 3.841 -0.412 1.00 1.11 N ATOM 202 CA VAL A 14 0.990 5.280 -0.178 1.00 42.24 C ATOM 203 C VAL A 14 2.380 5.880 -0.354 1.00 50.41 C ATOM 204 O VAL A 14 2.523 7.036 -0.752 1.00 40.13 O ATOM 205 CB VAL A 14 0.474 5.613 1.234 1.00 73.03 C ATOM 206 CG1 VAL A 14 0.532 7.113 1.484 1.00 20.14 C ATOM 207 CG2 VAL A 14 -0.942 5.088 1.421 1.00 62.20 C ATOM 0 H VAL A 14 0.574 3.289 0.329 1.00 1.11 H new ATOM 0 HA VAL A 14 0.314 5.714 -0.915 1.00 42.24 H new ATOM 0 HB VAL A 14 1.119 5.122 1.963 1.00 73.03 H new ATOM 0 HG11 VAL A 14 0.163 7.329 2.487 1.00 20.14 H new ATOM 0 HG12 VAL A 14 1.562 7.457 1.394 1.00 20.14 H new ATOM 0 HG13 VAL A 14 -0.088 7.628 0.751 1.00 20.14 H new ATOM 0 HG21 VAL A 14 -1.291 5.332 2.424 1.00 62.20 H new ATOM 0 HG22 VAL A 14 -1.601 5.549 0.685 1.00 62.20 H new ATOM 0 HG23 VAL A 14 -0.950 4.006 1.287 1.00 62.20 H new ATOM 217 N GLY A 15 3.404 5.087 -0.054 1.00 51.55 N ATOM 218 CA GLY A 15 4.771 5.558 -0.186 1.00 33.43 C ATOM 219 C GLY A 15 5.131 5.897 -1.618 1.00 62.14 C ATOM 220 O GLY A 15 5.940 6.790 -1.867 1.00 43.52 O ATOM 0 H GLY A 15 3.312 4.127 0.278 1.00 51.55 H new ATOM 0 HA2 GLY A 15 4.910 6.440 0.439 1.00 33.43 H new ATOM 0 HA3 GLY A 15 5.453 4.793 0.186 1.00 33.43 H new ATOM 224 N ALA A 16 4.532 5.180 -2.563 1.00 73.25 N ATOM 225 CA ALA A 16 4.794 5.409 -3.979 1.00 64.14 C ATOM 226 C ALA A 16 3.756 6.347 -4.585 1.00 0.22 C ATOM 227 O ALA A 16 4.095 7.262 -5.336 1.00 70.31 O ATOM 228 CB ALA A 16 4.819 4.088 -4.732 1.00 72.22 C ATOM 0 H ALA A 16 3.861 4.435 -2.374 1.00 73.25 H new ATOM 0 HA ALA A 16 5.771 5.884 -4.070 1.00 64.14 H new ATOM 0 HB1 ALA A 16 5.016 4.275 -5.788 1.00 72.22 H new ATOM 0 HB2 ALA A 16 5.604 3.451 -4.324 1.00 72.22 H new ATOM 0 HB3 ALA A 16 3.855 3.590 -4.625 1.00 72.22 H new ATOM 234 N ILE A 17 2.490 6.114 -4.255 1.00 20.33 N ATOM 235 CA ILE A 17 1.403 6.939 -4.766 1.00 3.14 C ATOM 236 C ILE A 17 1.622 8.409 -4.426 1.00 74.22 C ATOM 237 O ILE A 17 1.307 9.294 -5.221 1.00 13.20 O ATOM 238 CB ILE A 17 0.042 6.489 -4.202 1.00 51.52 C ATOM 239 CG1 ILE A 17 -0.214 5.019 -4.539 1.00 13.31 C ATOM 240 CG2 ILE A 17 -1.074 7.367 -4.749 1.00 50.04 C ATOM 241 CD1 ILE A 17 -0.182 4.726 -6.022 1.00 72.23 C ATOM 0 H ILE A 17 2.192 5.360 -3.636 1.00 20.33 H new ATOM 0 HA ILE A 17 1.396 6.817 -5.849 1.00 3.14 H new ATOM 0 HB ILE A 17 0.062 6.594 -3.117 1.00 51.52 H new ATOM 0 HG12 ILE A 17 0.534 4.404 -4.039 1.00 13.31 H new ATOM 0 HG13 ILE A 17 -1.185 4.727 -4.140 1.00 13.31 H new ATOM 0 HG21 ILE A 17 -2.030 7.037 -4.342 1.00 50.04 H new ATOM 0 HG22 ILE A 17 -0.896 8.403 -4.462 1.00 50.04 H new ATOM 0 HG23 ILE A 17 -1.097 7.291 -5.836 1.00 50.04 H new ATOM 0 HD11 ILE A 17 -0.371 3.665 -6.187 1.00 72.23 H new ATOM 0 HD12 ILE A 17 -0.949 5.314 -6.526 1.00 72.23 H new ATOM 0 HD13 ILE A 17 0.797 4.987 -6.423 1.00 72.23 H new ATOM 253 N ALA A 18 2.165 8.662 -3.240 1.00 42.13 N ATOM 254 CA ALA A 18 2.429 10.026 -2.796 1.00 64.41 C ATOM 255 C ALA A 18 3.630 10.617 -3.526 1.00 60.34 C ATOM 256 O ALA A 18 3.891 11.816 -3.439 1.00 51.14 O ATOM 257 CB ALA A 18 2.656 10.055 -1.292 1.00 1.23 C ATOM 0 H ALA A 18 2.431 7.941 -2.569 1.00 42.13 H new ATOM 0 HA ALA A 18 1.557 10.636 -3.033 1.00 64.41 H new ATOM 0 HB1 ALA A 18 2.852 11.079 -0.973 1.00 1.23 H new ATOM 0 HB2 ALA A 18 1.768 9.680 -0.783 1.00 1.23 H new ATOM 0 HB3 ALA A 18 3.511 9.427 -1.041 1.00 1.23 H new ATOM 263 N GLU A 19 4.358 9.767 -4.245 1.00 21.14 N ATOM 264 CA GLU A 19 5.532 10.208 -4.988 1.00 71.52 C ATOM 265 C GLU A 19 5.125 10.936 -6.266 1.00 44.52 C ATOM 266 O GLU A 19 5.600 12.038 -6.544 1.00 61.14 O ATOM 267 CB GLU A 19 6.424 9.013 -5.331 1.00 61.12 C ATOM 268 CG GLU A 19 7.891 9.374 -5.490 1.00 63.31 C ATOM 269 CD GLU A 19 8.372 9.247 -6.923 1.00 20.14 C ATOM 270 OE1 GLU A 19 7.730 9.834 -7.818 1.00 21.03 O ATOM 271 OE2 GLU A 19 9.392 8.561 -7.147 1.00 33.34 O ATOM 0 H GLU A 19 4.155 8.771 -4.328 1.00 21.14 H new ATOM 0 HA GLU A 19 6.090 10.900 -4.358 1.00 71.52 H new ATOM 0 HB2 GLU A 19 6.326 8.261 -4.548 1.00 61.12 H new ATOM 0 HB3 GLU A 19 6.068 8.558 -6.256 1.00 61.12 H new ATOM 0 HG2 GLU A 19 8.049 10.397 -5.147 1.00 63.31 H new ATOM 0 HG3 GLU A 19 8.492 8.727 -4.851 1.00 63.31 H new ATOM 278 N HIS A 20 4.244 10.312 -7.041 1.00 13.05 N ATOM 279 CA HIS A 20 3.771 10.900 -8.290 1.00 4.10 C ATOM 280 C HIS A 20 2.738 11.990 -8.021 1.00 5.12 C ATOM 281 O HIS A 20 2.541 12.888 -8.840 1.00 44.34 O ATOM 282 CB HIS A 20 3.169 9.821 -9.190 1.00 4.32 C ATOM 283 CG HIS A 20 1.713 9.575 -8.939 1.00 24.20 C ATOM 284 ND1 HIS A 20 0.711 10.198 -9.653 1.00 62.10 N ATOM 285 CD2 HIS A 20 1.093 8.768 -8.047 1.00 11.24 C ATOM 286 CE1 HIS A 20 -0.464 9.785 -9.209 1.00 64.05 C ATOM 287 NE2 HIS A 20 -0.259 8.916 -8.235 1.00 41.34 N ATOM 0 H HIS A 20 3.843 9.399 -6.826 1.00 13.05 H new ATOM 0 HA HIS A 20 4.624 11.351 -8.797 1.00 4.10 H new ATOM 0 HB2 HIS A 20 3.306 10.111 -10.232 1.00 4.32 H new ATOM 0 HB3 HIS A 20 3.717 8.890 -9.044 1.00 4.32 H new ATOM 0 HD2 HIS A 20 1.572 8.127 -7.322 1.00 11.24 H new ATOM 0 HE1 HIS A 20 -1.427 10.104 -9.579 1.00 64.05 H new ATOM 0 HE2 HIS A 20 -0.987 8.433 -7.708 1.00 41.34 H new ATOM 295 N PHE A 21 2.082 11.905 -6.869 1.00 52.44 N ATOM 296 CA PHE A 21 1.067 12.883 -6.494 1.00 2.44 C ATOM 297 C PHE A 21 1.460 13.607 -5.208 1.00 73.41 C ATOM 298 O PHE A 21 0.636 13.942 -4.392 1.00 20.25 O ATOM 299 CB PHE A 21 -0.290 12.199 -6.313 1.00 42.44 C ATOM 300 CG PHE A 21 -1.414 12.903 -7.019 1.00 41.10 C ATOM 301 CD1 PHE A 21 -1.448 12.968 -8.403 1.00 3.14 C ATOM 302 CD2 PHE A 21 -2.437 13.498 -6.299 1.00 24.14 C ATOM 303 CE1 PHE A 21 -2.480 13.615 -9.054 1.00 2.14 C ATOM 304 CE2 PHE A 21 -3.473 14.146 -6.945 1.00 65.00 C ATOM 305 CZ PHE A 21 -3.494 14.204 -8.325 1.00 11.14 C ATOM 0 H PHE A 21 2.235 11.169 -6.179 1.00 52.44 H new ATOM 0 HA PHE A 21 0.991 13.617 -7.296 1.00 2.44 H new ATOM 0 HB2 PHE A 21 -0.224 11.175 -6.682 1.00 42.44 H new ATOM 0 HB3 PHE A 21 -0.520 12.140 -5.249 1.00 42.44 H new ATOM 0 HD1 PHE A 21 -0.659 12.508 -8.979 1.00 3.14 H new ATOM 0 HD2 PHE A 21 -2.425 13.455 -5.220 1.00 24.14 H new ATOM 0 HE1 PHE A 21 -2.494 13.660 -10.133 1.00 2.14 H new ATOM 0 HE2 PHE A 21 -4.264 14.606 -6.372 1.00 65.00 H new ATOM 0 HZ PHE A 21 -4.302 14.709 -8.833 1.00 11.14 H new