USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.675 K(o=-0.67,f=-0.16) USER MOD Single : A 20 HIS : no HD1:sc= -0.0797 X(o=-0.08,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.214 -1.195 2.049 1.00 1.51 N ATOM 2 CA GLY A 1 4.581 -1.324 1.579 1.00 10.41 C ATOM 3 C GLY A 1 5.154 -0.007 1.094 1.00 40.21 C ATOM 4 O GLY A 1 5.832 0.698 1.843 1.00 31.42 O ATOM 0 H1 GLY A 1 2.868 -2.122 2.369 1.00 1.51 H new ATOM 0 H2 GLY A 1 3.181 -0.521 2.840 1.00 1.51 H new ATOM 0 H3 GLY A 1 2.612 -0.850 1.275 1.00 1.51 H new ATOM 0 HA2 GLY A 1 5.204 -1.713 2.385 1.00 10.41 H new ATOM 0 HA3 GLY A 1 4.616 -2.052 0.769 1.00 10.41 H new ATOM 8 N LEU A 2 4.884 0.327 -0.163 1.00 74.42 N ATOM 9 CA LEU A 2 5.379 1.568 -0.749 1.00 34.40 C ATOM 10 C LEU A 2 5.011 2.765 0.121 1.00 14.21 C ATOM 11 O LEU A 2 5.737 3.758 0.168 1.00 10.22 O ATOM 12 CB LEU A 2 4.811 1.752 -2.157 1.00 55.12 C ATOM 13 CG LEU A 2 5.774 2.318 -3.201 1.00 22.11 C ATOM 14 CD1 LEU A 2 6.504 1.193 -3.919 1.00 55.22 C ATOM 15 CD2 LEU A 2 5.028 3.194 -4.197 1.00 33.52 C ATOM 0 H LEU A 2 4.325 -0.244 -0.796 1.00 74.42 H new ATOM 0 HA LEU A 2 6.466 1.506 -0.808 1.00 34.40 H new ATOM 0 HB2 LEU A 2 4.450 0.786 -2.511 1.00 55.12 H new ATOM 0 HB3 LEU A 2 3.946 2.412 -2.095 1.00 55.12 H new ATOM 0 HG LEU A 2 6.513 2.934 -2.689 1.00 22.11 H new ATOM 0 HD11 LEU A 2 7.185 1.615 -4.658 1.00 55.22 H new ATOM 0 HD12 LEU A 2 7.071 0.607 -3.196 1.00 55.22 H new ATOM 0 HD13 LEU A 2 5.780 0.550 -4.418 1.00 55.22 H new ATOM 0 HD21 LEU A 2 5.730 3.588 -4.932 1.00 33.52 H new ATOM 0 HD22 LEU A 2 4.266 2.601 -4.704 1.00 33.52 H new ATOM 0 HD23 LEU A 2 4.553 4.021 -3.670 1.00 33.52 H new ATOM 27 N PHE A 3 3.879 2.664 0.810 1.00 30.23 N ATOM 28 CA PHE A 3 3.415 3.738 1.680 1.00 11.04 C ATOM 29 C PHE A 3 4.373 3.942 2.851 1.00 53.45 C ATOM 30 O PHE A 3 4.772 5.067 3.151 1.00 31.42 O ATOM 31 CB PHE A 3 2.011 3.428 2.204 1.00 11.41 C ATOM 32 CG PHE A 3 1.013 4.515 1.923 1.00 1.44 C ATOM 33 CD1 PHE A 3 0.344 4.563 0.711 1.00 15.44 C ATOM 34 CD2 PHE A 3 0.745 5.490 2.872 1.00 63.34 C ATOM 35 CE1 PHE A 3 -0.576 5.562 0.450 1.00 5.10 C ATOM 36 CE2 PHE A 3 -0.173 6.490 2.616 1.00 0.50 C ATOM 37 CZ PHE A 3 -0.833 6.528 1.403 1.00 33.54 C ATOM 0 H PHE A 3 3.266 1.849 0.783 1.00 30.23 H new ATOM 0 HA PHE A 3 3.383 4.657 1.095 1.00 11.04 H new ATOM 0 HB2 PHE A 3 1.661 2.499 1.754 1.00 11.41 H new ATOM 0 HB3 PHE A 3 2.062 3.262 3.280 1.00 11.41 H new ATOM 0 HD1 PHE A 3 0.543 3.812 -0.039 1.00 15.44 H new ATOM 0 HD2 PHE A 3 1.259 5.467 3.821 1.00 63.34 H new ATOM 0 HE1 PHE A 3 -1.093 5.587 -0.498 1.00 5.10 H new ATOM 0 HE2 PHE A 3 -0.375 7.242 3.364 1.00 0.50 H new ATOM 0 HZ PHE A 3 -1.548 7.311 1.200 1.00 33.54 H new ATOM 47 N GLY A 4 4.737 2.846 3.508 1.00 21.40 N ATOM 48 CA GLY A 4 5.644 2.925 4.638 1.00 2.10 C ATOM 49 C GLY A 4 7.012 3.449 4.248 1.00 60.12 C ATOM 50 O GLY A 4 7.769 3.921 5.096 1.00 41.53 O ATOM 0 H GLY A 4 4.420 1.904 3.278 1.00 21.40 H new ATOM 0 HA2 GLY A 4 5.214 3.574 5.401 1.00 2.10 H new ATOM 0 HA3 GLY A 4 5.751 1.936 5.084 1.00 2.10 H new ATOM 54 N VAL A 5 7.331 3.364 2.960 1.00 24.22 N ATOM 55 CA VAL A 5 8.618 3.832 2.459 1.00 12.50 C ATOM 56 C VAL A 5 8.583 5.329 2.171 1.00 3.22 C ATOM 57 O VAL A 5 9.606 6.011 2.248 1.00 1.34 O ATOM 58 CB VAL A 5 9.027 3.084 1.177 1.00 63.41 C ATOM 59 CG1 VAL A 5 10.453 3.438 0.784 1.00 62.04 C ATOM 60 CG2 VAL A 5 8.875 1.582 1.366 1.00 61.11 C ATOM 0 H VAL A 5 6.716 2.976 2.245 1.00 24.22 H new ATOM 0 HA VAL A 5 9.353 3.631 3.238 1.00 12.50 H new ATOM 0 HB VAL A 5 8.365 3.395 0.369 1.00 63.41 H new ATOM 0 HG11 VAL A 5 10.724 2.900 -0.124 1.00 62.04 H new ATOM 0 HG12 VAL A 5 10.526 4.511 0.605 1.00 62.04 H new ATOM 0 HG13 VAL A 5 11.133 3.157 1.589 1.00 62.04 H new ATOM 0 HG21 VAL A 5 9.168 1.069 0.450 1.00 61.11 H new ATOM 0 HG22 VAL A 5 9.512 1.252 2.187 1.00 61.11 H new ATOM 0 HG23 VAL A 5 7.836 1.348 1.596 1.00 61.11 H new ATOM 70 N LEU A 6 7.401 5.835 1.840 1.00 74.04 N ATOM 71 CA LEU A 6 7.231 7.253 1.540 1.00 24.33 C ATOM 72 C LEU A 6 7.506 8.106 2.774 1.00 14.24 C ATOM 73 O LEU A 6 7.993 9.231 2.667 1.00 1.15 O ATOM 74 CB LEU A 6 5.816 7.520 1.026 1.00 40.15 C ATOM 75 CG LEU A 6 5.715 8.283 -0.296 1.00 24.11 C ATOM 76 CD1 LEU A 6 4.260 8.482 -0.688 1.00 35.11 C ATOM 77 CD2 LEU A 6 6.430 9.623 -0.194 1.00 62.52 C ATOM 0 H LEU A 6 6.545 5.285 1.772 1.00 74.04 H new ATOM 0 HA LEU A 6 7.948 7.524 0.766 1.00 24.33 H new ATOM 0 HB2 LEU A 6 5.306 6.563 0.910 1.00 40.15 H new ATOM 0 HB3 LEU A 6 5.274 8.080 1.788 1.00 40.15 H new ATOM 0 HG LEU A 6 6.201 7.692 -1.072 1.00 24.11 H new ATOM 0 HD11 LEU A 6 4.208 9.027 -1.631 1.00 35.11 H new ATOM 0 HD12 LEU A 6 3.778 7.511 -0.803 1.00 35.11 H new ATOM 0 HD13 LEU A 6 3.749 9.051 0.088 1.00 35.11 H new ATOM 0 HD21 LEU A 6 6.348 10.152 -1.143 1.00 62.52 H new ATOM 0 HD22 LEU A 6 5.973 10.220 0.595 1.00 62.52 H new ATOM 0 HD23 LEU A 6 7.482 9.457 0.039 1.00 62.52 H new ATOM 89 N ALA A 7 7.191 7.562 3.945 1.00 11.35 N ATOM 90 CA ALA A 7 7.407 8.272 5.200 1.00 3.02 C ATOM 91 C ALA A 7 8.791 7.975 5.767 1.00 4.21 C ATOM 92 O ALA A 7 9.366 8.790 6.490 1.00 35.42 O ATOM 93 CB ALA A 7 6.331 7.900 6.209 1.00 13.51 C ATOM 0 H ALA A 7 6.785 6.632 4.051 1.00 11.35 H new ATOM 0 HA ALA A 7 7.347 9.342 4.999 1.00 3.02 H new ATOM 0 HB1 ALA A 7 6.505 8.437 7.141 1.00 13.51 H new ATOM 0 HB2 ALA A 7 5.352 8.169 5.812 1.00 13.51 H new ATOM 0 HB3 ALA A 7 6.364 6.827 6.397 1.00 13.51 H new ATOM 99 N LYS A 8 9.323 6.803 5.435 1.00 12.51 N ATOM 100 CA LYS A 8 10.640 6.398 5.910 1.00 3.23 C ATOM 101 C LYS A 8 11.705 7.405 5.487 1.00 51.21 C ATOM 102 O LYS A 8 12.742 7.538 6.137 1.00 13.04 O ATOM 103 CB LYS A 8 10.994 5.010 5.373 1.00 61.42 C ATOM 104 CG LYS A 8 11.240 3.980 6.462 1.00 1.23 C ATOM 105 CD LYS A 8 12.037 2.796 5.941 1.00 4.41 C ATOM 106 CE LYS A 8 13.435 2.759 6.539 1.00 3.05 C ATOM 107 NZ LYS A 8 14.143 1.490 6.216 1.00 65.33 N ATOM 0 H LYS A 8 8.861 6.117 4.838 1.00 12.51 H new ATOM 0 HA LYS A 8 10.610 6.363 6.999 1.00 3.23 H new ATOM 0 HB2 LYS A 8 10.185 4.661 4.731 1.00 61.42 H new ATOM 0 HB3 LYS A 8 11.885 5.087 4.750 1.00 61.42 H new ATOM 0 HG2 LYS A 8 11.776 4.445 7.289 1.00 1.23 H new ATOM 0 HG3 LYS A 8 10.286 3.632 6.857 1.00 1.23 H new ATOM 0 HD2 LYS A 8 11.513 1.870 6.180 1.00 4.41 H new ATOM 0 HD3 LYS A 8 12.106 2.852 4.855 1.00 4.41 H new ATOM 0 HE2 LYS A 8 14.013 3.603 6.163 1.00 3.05 H new ATOM 0 HE3 LYS A 8 13.370 2.873 7.621 1.00 3.05 H new ATOM 0 HZ1 LYS A 8 15.092 1.504 6.641 1.00 65.33 H new ATOM 0 HZ2 LYS A 8 13.605 0.686 6.597 1.00 65.33 H new ATOM 0 HZ3 LYS A 8 14.228 1.393 5.184 1.00 65.33 H new ATOM 121 N VAL A 9 11.441 8.114 4.394 1.00 64.24 N ATOM 122 CA VAL A 9 12.376 9.111 3.885 1.00 33.11 C ATOM 123 C VAL A 9 12.521 10.275 4.859 1.00 60.11 C ATOM 124 O VAL A 9 13.625 10.765 5.097 1.00 73.55 O ATOM 125 CB VAL A 9 11.926 9.654 2.516 1.00 44.42 C ATOM 126 CG1 VAL A 9 13.004 10.543 1.914 1.00 2.21 C ATOM 127 CG2 VAL A 9 11.582 8.509 1.576 1.00 52.34 C ATOM 0 H VAL A 9 10.588 8.017 3.844 1.00 64.24 H new ATOM 0 HA VAL A 9 13.339 8.614 3.771 1.00 33.11 H new ATOM 0 HB VAL A 9 11.030 10.257 2.660 1.00 44.42 H new ATOM 0 HG11 VAL A 9 12.669 10.918 0.947 1.00 2.21 H new ATOM 0 HG12 VAL A 9 13.197 11.383 2.581 1.00 2.21 H new ATOM 0 HG13 VAL A 9 13.919 9.966 1.782 1.00 2.21 H new ATOM 0 HG21 VAL A 9 11.266 8.911 0.613 1.00 52.34 H new ATOM 0 HG22 VAL A 9 12.459 7.878 1.435 1.00 52.34 H new ATOM 0 HG23 VAL A 9 10.774 7.917 2.005 1.00 52.34 H new ATOM 137 N ALA A 10 11.399 10.713 5.420 1.00 11.22 N ATOM 138 CA ALA A 10 11.401 11.818 6.371 1.00 43.34 C ATOM 139 C ALA A 10 11.900 11.365 7.739 1.00 75.24 C ATOM 140 O ALA A 10 12.613 12.097 8.424 1.00 60.13 O ATOM 141 CB ALA A 10 10.008 12.418 6.486 1.00 34.34 C ATOM 0 H ALA A 10 10.477 10.320 5.232 1.00 11.22 H new ATOM 0 HA ALA A 10 12.084 12.582 6.000 1.00 43.34 H new ATOM 0 HB1 ALA A 10 10.024 13.242 7.199 1.00 34.34 H new ATOM 0 HB2 ALA A 10 9.690 12.788 5.511 1.00 34.34 H new ATOM 0 HB3 ALA A 10 9.310 11.654 6.830 1.00 34.34 H new ATOM 147 N ALA A 11 11.518 10.153 8.130 1.00 2.54 N ATOM 148 CA ALA A 11 11.928 9.602 9.416 1.00 13.42 C ATOM 149 C ALA A 11 13.403 9.216 9.403 1.00 33.12 C ATOM 150 O ALA A 11 14.052 9.171 10.448 1.00 23.44 O ATOM 151 CB ALA A 11 11.068 8.399 9.772 1.00 32.34 C ATOM 0 H ALA A 11 10.926 9.535 7.575 1.00 2.54 H new ATOM 0 HA ALA A 11 11.788 10.372 10.175 1.00 13.42 H new ATOM 0 HB1 ALA A 11 11.385 7.997 10.734 1.00 32.34 H new ATOM 0 HB2 ALA A 11 10.023 8.704 9.832 1.00 32.34 H new ATOM 0 HB3 ALA A 11 11.179 7.633 9.005 1.00 32.34 H new ATOM 157 N HIS A 12 13.926 8.937 8.214 1.00 43.25 N ATOM 158 CA HIS A 12 15.326 8.554 8.065 1.00 52.20 C ATOM 159 C HIS A 12 16.030 9.452 7.053 1.00 44.42 C ATOM 160 O HIS A 12 16.231 9.018 5.935 1.00 34.13 O ATOM 161 CB HIS A 12 15.433 7.093 7.629 1.00 71.32 C ATOM 162 CG HIS A 12 16.841 6.585 7.576 1.00 40.12 C ATOM 163 ND1 HIS A 12 17.163 5.296 7.208 1.00 71.32 N ATOM 164 CD2 HIS A 12 18.015 7.202 7.845 1.00 3.11 C ATOM 165 CE1 HIS A 12 18.474 5.141 7.255 1.00 50.11 C ATOM 166 NE2 HIS A 12 19.015 6.283 7.638 1.00 12.44 N ATOM 0 H HIS A 12 13.402 8.969 7.339 1.00 43.25 H new ATOM 0 HA HIS A 12 15.815 8.673 9.032 1.00 52.20 H new ATOM 0 HB2 HIS A 12 14.858 6.474 8.318 1.00 71.32 H new ATOM 0 HB3 HIS A 12 14.978 6.982 6.645 1.00 71.32 H new ATOM 0 HD2 HIS A 12 18.142 8.226 8.163 1.00 3.11 H new ATOM 0 HE1 HIS A 12 19.012 4.234 7.020 1.00 50.11 H new ATOM 0 HE2 HIS A 12 20.013 6.455 7.760 1.00 12.44 H new HETATM 174 N I4G A 13 16.431 10.858 7.551 1.00 70.40 N HETATM 175 CB I4G A 13 17.115 11.837 6.695 1.00 51.12 C HETATM 176 CG I4G A 13 16.300 13.149 6.560 1.00 23.25 C HETATM 177 CD1 I4G A 13 17.149 14.384 6.949 1.00 74.13 C HETATM 178 CD2 I4G A 13 15.793 13.302 5.113 1.00 51.30 C HETATM 179 CA I4G A 13 16.278 11.288 8.952 1.00 0.30 C HETATM 180 C I4G A 13 17.234 10.639 9.923 1.00 52.10 C HETATM 181 O I4G A 13 18.272 10.089 9.554 1.00 54.44 O ATOM 193 N VAL A 14 16.851 10.681 11.195 1.00 1.23 N ATOM 194 CA VAL A 14 17.646 10.069 12.253 1.00 0.34 C ATOM 195 C VAL A 14 16.778 9.211 13.167 1.00 52.42 C ATOM 196 O VAL A 14 17.105 9.002 14.334 1.00 32.51 O ATOM 197 CB VAL A 14 18.367 11.134 13.101 1.00 44.33 C ATOM 198 CG1 VAL A 14 19.499 10.505 13.899 1.00 10.10 C ATOM 199 CG2 VAL A 14 18.888 12.256 12.215 1.00 2.10 C ATOM 0 H VAL A 14 15.995 11.132 11.518 1.00 1.23 H new ATOM 0 HA VAL A 14 18.389 9.438 11.765 1.00 0.34 H new ATOM 0 HB VAL A 14 17.651 11.559 13.805 1.00 44.33 H new ATOM 0 HG11 VAL A 14 19.997 11.273 14.492 1.00 10.10 H new ATOM 0 HG12 VAL A 14 19.095 9.740 14.562 1.00 10.10 H new ATOM 0 HG13 VAL A 14 20.217 10.052 13.216 1.00 10.10 H new ATOM 0 HG21 VAL A 14 19.395 13.000 12.830 1.00 2.10 H new ATOM 0 HG22 VAL A 14 19.589 11.849 11.487 1.00 2.10 H new ATOM 0 HG23 VAL A 14 18.054 12.724 11.693 1.00 2.10 H new ATOM 209 N GLY A 15 15.668 8.717 12.626 1.00 22.43 N ATOM 210 CA GLY A 15 14.769 7.886 13.407 1.00 45.24 C ATOM 211 C GLY A 15 15.452 6.648 13.954 1.00 41.32 C ATOM 212 O GLY A 15 15.318 6.328 15.134 1.00 2.24 O ATOM 0 H GLY A 15 15.375 8.877 11.662 1.00 22.43 H new ATOM 0 HA2 GLY A 15 14.366 8.470 14.234 1.00 45.24 H new ATOM 0 HA3 GLY A 15 13.924 7.587 12.786 1.00 45.24 H new ATOM 216 N ALA A 16 16.185 5.949 13.093 1.00 12.32 N ATOM 217 CA ALA A 16 16.891 4.740 13.497 1.00 31.21 C ATOM 218 C ALA A 16 17.744 4.990 14.736 1.00 44.23 C ATOM 219 O ALA A 16 17.431 4.508 15.824 1.00 23.35 O ATOM 220 CB ALA A 16 17.754 4.226 12.354 1.00 32.22 C ATOM 0 H ALA A 16 16.305 6.200 12.112 1.00 12.32 H new ATOM 0 HA ALA A 16 16.149 3.982 13.747 1.00 31.21 H new ATOM 0 HB1 ALA A 16 18.276 3.323 12.670 1.00 32.22 H new ATOM 0 HB2 ALA A 16 17.123 3.999 11.495 1.00 32.22 H new ATOM 0 HB3 ALA A 16 18.483 4.988 12.077 1.00 32.22 H new ATOM 226 N ILE A 17 18.823 5.746 14.562 1.00 3.11 N ATOM 227 CA ILE A 17 19.721 6.060 15.667 1.00 42.14 C ATOM 228 C ILE A 17 18.952 6.619 16.859 1.00 72.32 C ATOM 229 O ILE A 17 19.307 6.372 18.011 1.00 61.43 O ATOM 230 CB ILE A 17 20.799 7.076 15.244 1.00 23.43 C ATOM 231 CG1 ILE A 17 21.612 6.530 14.068 1.00 2.04 C ATOM 232 CG2 ILE A 17 21.710 7.401 16.419 1.00 32.30 C ATOM 233 CD1 ILE A 17 22.529 7.556 13.440 1.00 53.14 C ATOM 0 H ILE A 17 19.096 6.152 13.667 1.00 3.11 H new ATOM 0 HA ILE A 17 20.205 5.127 15.955 1.00 42.14 H new ATOM 0 HB ILE A 17 20.307 7.995 14.926 1.00 23.43 H new ATOM 0 HG12 ILE A 17 22.207 5.683 14.410 1.00 2.04 H new ATOM 0 HG13 ILE A 17 20.928 6.152 13.308 1.00 2.04 H new ATOM 0 HG21 ILE A 17 22.467 8.120 16.105 1.00 32.30 H new ATOM 0 HG22 ILE A 17 21.120 7.827 17.230 1.00 32.30 H new ATOM 0 HG23 ILE A 17 22.197 6.489 16.765 1.00 32.30 H new ATOM 0 HD11 ILE A 17 23.074 7.100 12.614 1.00 53.14 H new ATOM 0 HD12 ILE A 17 21.938 8.392 13.067 1.00 53.14 H new ATOM 0 HD13 ILE A 17 23.237 7.916 14.186 1.00 53.14 H new ATOM 245 N ALA A 18 17.895 7.372 16.573 1.00 34.15 N ATOM 246 CA ALA A 18 17.072 7.962 17.622 1.00 41.41 C ATOM 247 C ALA A 18 16.428 6.884 18.487 1.00 51.40 C ATOM 248 O ALA A 18 16.523 6.921 19.713 1.00 4.32 O ATOM 249 CB ALA A 18 16.005 8.861 17.013 1.00 64.50 C ATOM 0 H ALA A 18 17.589 7.588 15.624 1.00 34.15 H new ATOM 0 HA ALA A 18 17.718 8.565 18.260 1.00 41.41 H new ATOM 0 HB1 ALA A 18 15.398 9.295 17.808 1.00 64.50 H new ATOM 0 HB2 ALA A 18 16.483 9.659 16.445 1.00 64.50 H new ATOM 0 HB3 ALA A 18 15.369 8.274 16.350 1.00 64.50 H new ATOM 255 N GLU A 19 15.772 5.926 17.840 1.00 53.43 N ATOM 256 CA GLU A 19 15.111 4.839 18.552 1.00 55.22 C ATOM 257 C GLU A 19 16.108 4.062 19.406 1.00 2.31 C ATOM 258 O GLU A 19 15.731 3.400 20.373 1.00 31.12 O ATOM 259 CB GLU A 19 14.425 3.894 17.562 1.00 2.34 C ATOM 260 CG GLU A 19 13.001 3.535 17.951 1.00 21.51 C ATOM 261 CD GLU A 19 12.764 2.037 17.976 1.00 12.03 C ATOM 262 OE1 GLU A 19 13.307 1.335 17.098 1.00 21.23 O ATOM 263 OE2 GLU A 19 12.035 1.568 18.875 1.00 35.40 O ATOM 0 H GLU A 19 15.684 5.881 16.825 1.00 53.43 H new ATOM 0 HA GLU A 19 14.358 5.274 19.209 1.00 55.22 H new ATOM 0 HB2 GLU A 19 14.417 4.358 16.576 1.00 2.34 H new ATOM 0 HB3 GLU A 19 15.012 2.979 17.480 1.00 2.34 H new ATOM 0 HG2 GLU A 19 12.781 3.951 18.934 1.00 21.51 H new ATOM 0 HG3 GLU A 19 12.308 3.997 17.248 1.00 21.51 H new ATOM 270 N HIS A 20 17.384 4.148 19.041 1.00 14.24 N ATOM 271 CA HIS A 20 18.437 3.454 19.774 1.00 74.33 C ATOM 272 C HIS A 20 18.947 4.307 20.931 1.00 44.13 C ATOM 273 O HIS A 20 19.140 3.813 22.042 1.00 45.22 O ATOM 274 CB HIS A 20 19.592 3.101 18.836 1.00 34.11 C ATOM 275 CG HIS A 20 19.323 1.902 17.979 1.00 12.41 C ATOM 276 ND1 HIS A 20 18.676 0.776 18.442 1.00 40.00 N ATOM 277 CD2 HIS A 20 19.616 1.659 16.680 1.00 12.22 C ATOM 278 CE1 HIS A 20 18.584 -0.109 17.465 1.00 4.14 C ATOM 279 NE2 HIS A 20 19.147 0.403 16.385 1.00 33.33 N ATOM 0 H HIS A 20 17.713 4.691 18.243 1.00 14.24 H new ATOM 0 HA HIS A 20 18.017 2.535 20.182 1.00 74.33 H new ATOM 0 HB2 HIS A 20 19.802 3.956 18.194 1.00 34.11 H new ATOM 0 HB3 HIS A 20 20.488 2.920 19.429 1.00 34.11 H new ATOM 0 HD2 HIS A 20 20.124 2.329 16.002 1.00 12.22 H new ATOM 0 HE1 HIS A 20 18.127 -1.085 17.537 1.00 4.14 H new ATOM 0 HE2 HIS A 20 19.221 -0.060 15.479 1.00 33.33 H new ATOM 287 N PHE A 21 19.165 5.590 20.662 1.00 40.20 N ATOM 288 CA PHE A 21 19.655 6.512 21.680 1.00 2.01 C ATOM 289 C PHE A 21 18.667 6.619 22.838 1.00 23.21 C ATOM 290 O PHE A 21 19.030 6.582 23.989 1.00 43.14 O ATOM 291 CB PHE A 21 19.897 7.895 21.072 1.00 0.21 C ATOM 292 CG PHE A 21 21.335 8.154 20.723 1.00 30.35 C ATOM 293 CD1 PHE A 21 21.966 7.414 19.736 1.00 1.14 C ATOM 294 CD2 PHE A 21 22.056 9.136 21.383 1.00 33.04 C ATOM 295 CE1 PHE A 21 23.289 7.650 19.413 1.00 61.32 C ATOM 296 CE2 PHE A 21 23.379 9.376 21.064 1.00 53.31 C ATOM 297 CZ PHE A 21 23.997 8.631 20.078 1.00 15.54 C ATOM 0 H PHE A 21 19.010 6.015 19.748 1.00 40.20 H new ATOM 0 HA PHE A 21 20.597 6.122 22.064 1.00 2.01 H new ATOM 0 HB2 PHE A 21 19.289 7.999 20.173 1.00 0.21 H new ATOM 0 HB3 PHE A 21 19.559 8.656 21.775 1.00 0.21 H new ATOM 0 HD1 PHE A 21 21.418 6.644 19.213 1.00 1.14 H new ATOM 0 HD2 PHE A 21 21.579 9.721 22.156 1.00 33.04 H new ATOM 0 HE1 PHE A 21 23.769 7.067 18.641 1.00 61.32 H new ATOM 0 HE2 PHE A 21 23.930 10.145 21.585 1.00 53.31 H new ATOM 0 HZ PHE A 21 25.031 8.816 19.828 1.00 15.54 H new HETATM 307 N NH2 A 22 17.207 6.774 22.459 1.00 74.13 N TER 310 NH2 A 22