USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 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+ -134:sc= 0.0231 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -1.33 K(o=-1.3,f=-4.7) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 3.340 0.827 -1.167 1.00 22.53 C ATOM 4 O GLY A 1 3.976 0.900 -0.114 1.00 63.04 O ATOM 0 H1 GLY A 1 1.037 -0.971 0.229 1.00 13.00 H new ATOM 0 H2 GLY A 1 1.933 0.369 0.763 1.00 13.00 H new ATOM 0 H3 GLY A 1 0.487 0.602 -0.096 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.325 -1.024 -1.516 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.437 0.391 -2.043 1.00 45.03 H new ATOM 8 N LEU A 2 3.711 1.448 -2.280 1.00 42.43 N ATOM 9 CA LEU A 2 4.914 2.272 -2.332 1.00 41.14 C ATOM 10 C LEU A 2 4.698 3.597 -1.608 1.00 44.35 C ATOM 11 O LEU A 2 5.646 4.209 -1.115 1.00 23.51 O ATOM 12 CB LEU A 2 5.316 2.531 -3.785 1.00 42.13 C ATOM 13 CG LEU A 2 6.304 1.536 -4.396 1.00 53.21 C ATOM 14 CD1 LEU A 2 5.671 0.811 -5.574 1.00 2.12 C ATOM 15 CD2 LEU A 2 7.579 2.247 -4.827 1.00 74.50 C ATOM 0 H LEU A 2 3.197 1.397 -3.159 1.00 42.43 H new ATOM 0 HA LEU A 2 5.717 1.732 -1.830 1.00 41.14 H new ATOM 0 HB2 LEU A 2 4.413 2.537 -4.395 1.00 42.13 H new ATOM 0 HB3 LEU A 2 5.750 3.529 -3.849 1.00 42.13 H new ATOM 0 HG LEU A 2 6.563 0.797 -3.638 1.00 53.21 H new ATOM 0 HD11 LEU A 2 6.388 0.107 -5.996 1.00 2.12 H new ATOM 0 HD12 LEU A 2 4.787 0.270 -5.236 1.00 2.12 H new ATOM 0 HD13 LEU A 2 5.383 1.536 -6.335 1.00 2.12 H new ATOM 0 HD21 LEU A 2 8.270 1.524 -5.259 1.00 74.50 H new ATOM 0 HD22 LEU A 2 7.338 3.008 -5.570 1.00 74.50 H new ATOM 0 HD23 LEU A 2 8.043 2.719 -3.961 1.00 74.50 H new ATOM 27 N PHE A 3 3.445 4.035 -1.547 1.00 61.11 N ATOM 28 CA PHE A 3 3.104 5.287 -0.882 1.00 43.21 C ATOM 29 C PHE A 3 3.468 5.233 0.599 1.00 73.11 C ATOM 30 O PHE A 3 4.048 6.172 1.142 1.00 53.22 O ATOM 31 CB PHE A 3 1.612 5.584 -1.042 1.00 50.52 C ATOM 32 CG PHE A 3 1.324 6.997 -1.465 1.00 20.23 C ATOM 33 CD1 PHE A 3 1.503 7.390 -2.781 1.00 53.12 C ATOM 34 CD2 PHE A 3 0.874 7.931 -0.546 1.00 22.14 C ATOM 35 CE1 PHE A 3 1.239 8.689 -3.172 1.00 43.23 C ATOM 36 CE2 PHE A 3 0.609 9.231 -0.931 1.00 14.40 C ATOM 37 CZ PHE A 3 0.790 9.611 -2.246 1.00 65.34 C ATOM 0 H PHE A 3 2.649 3.541 -1.950 1.00 61.11 H new ATOM 0 HA PHE A 3 3.678 6.086 -1.350 1.00 43.21 H new ATOM 0 HB2 PHE A 3 1.190 4.900 -1.778 1.00 50.52 H new ATOM 0 HB3 PHE A 3 1.107 5.386 -0.097 1.00 50.52 H new ATOM 0 HD1 PHE A 3 1.853 6.674 -3.510 1.00 53.12 H new ATOM 0 HD2 PHE A 3 0.729 7.639 0.484 1.00 22.14 H new ATOM 0 HE1 PHE A 3 1.384 8.983 -4.201 1.00 43.23 H new ATOM 0 HE2 PHE A 3 0.261 9.950 -0.204 1.00 14.40 H new ATOM 0 HZ PHE A 3 0.581 10.626 -2.550 1.00 65.34 H new ATOM 47 N GLY A 4 3.121 4.125 1.247 1.00 30.02 N ATOM 48 CA GLY A 4 3.417 3.968 2.659 1.00 4.11 C ATOM 49 C GLY A 4 4.905 3.999 2.946 1.00 5.30 C ATOM 50 O GLY A 4 5.324 4.304 4.063 1.00 15.11 O ATOM 0 H GLY A 4 2.640 3.334 0.819 1.00 30.02 H new ATOM 0 HA2 GLY A 4 2.925 4.762 3.221 1.00 4.11 H new ATOM 0 HA3 GLY A 4 3.002 3.024 3.011 1.00 4.11 H new ATOM 54 N VAL A 5 5.708 3.682 1.935 1.00 23.54 N ATOM 55 CA VAL A 5 7.159 3.674 2.084 1.00 33.24 C ATOM 56 C VAL A 5 7.714 5.093 2.129 1.00 61.10 C ATOM 57 O VAL A 5 8.744 5.349 2.754 1.00 62.10 O ATOM 58 CB VAL A 5 7.837 2.905 0.935 1.00 31.42 C ATOM 59 CG1 VAL A 5 9.323 2.733 1.211 1.00 51.30 C ATOM 60 CG2 VAL A 5 7.166 1.555 0.729 1.00 55.34 C ATOM 0 H VAL A 5 5.378 3.427 1.004 1.00 23.54 H new ATOM 0 HA VAL A 5 7.378 3.171 3.026 1.00 33.24 H new ATOM 0 HB VAL A 5 7.726 3.485 0.018 1.00 31.42 H new ATOM 0 HG11 VAL A 5 9.785 2.187 0.388 1.00 51.30 H new ATOM 0 HG12 VAL A 5 9.791 3.713 1.305 1.00 51.30 H new ATOM 0 HG13 VAL A 5 9.459 2.175 2.138 1.00 51.30 H new ATOM 0 HG21 VAL A 5 7.658 1.025 -0.087 1.00 55.34 H new ATOM 0 HG22 VAL A 5 7.244 0.967 1.643 1.00 55.34 H new ATOM 0 HG23 VAL A 5 6.115 1.705 0.483 1.00 55.34 H new ATOM 70 N LEU A 6 7.025 6.013 1.463 1.00 65.24 N ATOM 71 CA LEU A 6 7.449 7.408 1.426 1.00 42.30 C ATOM 72 C LEU A 6 7.621 7.962 2.837 1.00 43.33 C ATOM 73 O LEU A 6 8.516 8.767 3.093 1.00 12.51 O ATOM 74 CB LEU A 6 6.431 8.251 0.656 1.00 61.14 C ATOM 75 CG LEU A 6 7.000 9.164 -0.431 1.00 5.24 C ATOM 76 CD1 LEU A 6 5.883 9.923 -1.130 1.00 22.13 C ATOM 77 CD2 LEU A 6 8.014 10.131 0.163 1.00 1.43 C ATOM 0 H LEU A 6 6.170 5.818 0.941 1.00 65.24 H new ATOM 0 HA LEU A 6 8.411 7.456 0.916 1.00 42.30 H new ATOM 0 HB2 LEU A 6 5.707 7.579 0.195 1.00 61.14 H new ATOM 0 HB3 LEU A 6 5.885 8.867 1.370 1.00 61.14 H new ATOM 0 HG LEU A 6 7.508 8.544 -1.170 1.00 5.24 H new ATOM 0 HD11 LEU A 6 6.307 10.567 -1.900 1.00 22.13 H new ATOM 0 HD12 LEU A 6 5.194 9.214 -1.589 1.00 22.13 H new ATOM 0 HD13 LEU A 6 5.346 10.532 -0.403 1.00 22.13 H new ATOM 0 HD21 LEU A 6 8.409 10.773 -0.624 1.00 1.43 H new ATOM 0 HD22 LEU A 6 7.530 10.744 0.923 1.00 1.43 H new ATOM 0 HD23 LEU A 6 8.830 9.569 0.616 1.00 1.43 H new ATOM 89 N ALA A 7 6.760 7.523 3.748 1.00 14.54 N ATOM 90 CA ALA A 7 6.819 7.972 5.134 1.00 50.00 C ATOM 91 C ALA A 7 7.965 7.297 5.881 1.00 54.32 C ATOM 92 O ALA A 7 8.541 7.872 6.804 1.00 25.03 O ATOM 93 CB ALA A 7 5.496 7.699 5.834 1.00 22.44 C ATOM 0 H ALA A 7 6.013 6.857 3.552 1.00 14.54 H new ATOM 0 HA ALA A 7 7.002 9.046 5.135 1.00 50.00 H new ATOM 0 HB1 ALA A 7 5.554 8.039 6.868 1.00 22.44 H new ATOM 0 HB2 ALA A 7 4.696 8.233 5.321 1.00 22.44 H new ATOM 0 HB3 ALA A 7 5.288 6.629 5.815 1.00 22.44 H new ATOM 99 N LYS A 8 8.289 6.074 5.476 1.00 4.20 N ATOM 100 CA LYS A 8 9.367 5.320 6.106 1.00 53.10 C ATOM 101 C LYS A 8 10.686 6.081 6.020 1.00 11.01 C ATOM 102 O LYS A 8 11.471 6.092 6.969 1.00 54.14 O ATOM 103 CB LYS A 8 9.513 3.949 5.443 1.00 74.33 C ATOM 104 CG LYS A 8 9.306 2.786 6.398 1.00 43.00 C ATOM 105 CD LYS A 8 10.449 2.672 7.393 1.00 63.14 C ATOM 106 CE LYS A 8 10.194 1.572 8.411 1.00 20.52 C ATOM 107 NZ LYS A 8 11.280 0.553 8.411 1.00 61.30 N ATOM 0 H LYS A 8 7.821 5.583 4.714 1.00 4.20 H new ATOM 0 HA LYS A 8 9.115 5.183 7.158 1.00 53.10 H new ATOM 0 HB2 LYS A 8 8.794 3.871 4.627 1.00 74.33 H new ATOM 0 HB3 LYS A 8 10.506 3.873 5.001 1.00 74.33 H new ATOM 0 HG2 LYS A 8 8.367 2.918 6.935 1.00 43.00 H new ATOM 0 HG3 LYS A 8 9.222 1.859 5.831 1.00 43.00 H new ATOM 0 HD2 LYS A 8 11.378 2.468 6.860 1.00 63.14 H new ATOM 0 HD3 LYS A 8 10.580 3.623 7.909 1.00 63.14 H new ATOM 0 HE2 LYS A 8 10.107 2.010 9.405 1.00 20.52 H new ATOM 0 HE3 LYS A 8 9.242 1.088 8.192 1.00 20.52 H new ATOM 0 HZ1 LYS A 8 11.069 -0.179 9.118 1.00 61.30 H new ATOM 0 HZ2 LYS A 8 11.346 0.116 7.469 1.00 61.30 H new ATOM 0 HZ3 LYS A 8 12.185 1.010 8.645 1.00 61.30 H new ATOM 121 N VAL A 9 10.923 6.718 4.878 1.00 65.44 N ATOM 122 CA VAL A 9 12.147 7.483 4.669 1.00 15.52 C ATOM 123 C VAL A 9 12.218 8.674 5.619 1.00 24.53 C ATOM 124 O VAL A 9 13.269 8.961 6.193 1.00 72.55 O ATOM 125 CB VAL A 9 12.250 7.992 3.219 1.00 63.52 C ATOM 126 CG1 VAL A 9 13.614 8.618 2.968 1.00 33.35 C ATOM 127 CG2 VAL A 9 11.986 6.859 2.238 1.00 43.21 C ATOM 0 H VAL A 9 10.284 6.720 4.083 1.00 65.44 H new ATOM 0 HA VAL A 9 12.980 6.809 4.870 1.00 15.52 H new ATOM 0 HB VAL A 9 11.491 8.760 3.067 1.00 63.52 H new ATOM 0 HG11 VAL A 9 13.668 8.972 1.938 1.00 33.35 H new ATOM 0 HG12 VAL A 9 13.760 9.457 3.648 1.00 33.35 H new ATOM 0 HG13 VAL A 9 14.392 7.874 3.137 1.00 33.35 H new ATOM 0 HG21 VAL A 9 12.063 7.236 1.218 1.00 43.21 H new ATOM 0 HG22 VAL A 9 12.721 6.068 2.389 1.00 43.21 H new ATOM 0 HG23 VAL A 9 10.985 6.460 2.403 1.00 43.21 H new ATOM 137 N ALA A 10 11.094 9.363 5.782 1.00 73.32 N ATOM 138 CA ALA A 10 11.028 10.521 6.665 1.00 62.43 C ATOM 139 C ALA A 10 11.247 10.116 8.118 1.00 24.34 C ATOM 140 O ALA A 10 11.779 10.889 8.914 1.00 23.35 O ATOM 141 CB ALA A 10 9.691 11.229 6.508 1.00 73.20 C ATOM 0 H ALA A 10 10.216 9.139 5.314 1.00 73.32 H new ATOM 0 HA ALA A 10 11.826 11.208 6.383 1.00 62.43 H new ATOM 0 HB1 ALA A 10 9.656 12.092 7.173 1.00 73.20 H new ATOM 0 HB2 ALA A 10 9.574 11.561 5.476 1.00 73.20 H new ATOM 0 HB3 ALA A 10 8.884 10.542 6.762 1.00 73.20 H new ATOM 147 N ALA A 11 10.833 8.899 8.458 1.00 42.31 N ATOM 148 CA ALA A 11 10.986 8.392 9.816 1.00 73.33 C ATOM 149 C ALA A 11 12.438 8.026 10.105 1.00 35.12 C ATOM 150 O ALA A 11 12.876 8.047 11.256 1.00 71.42 O ATOM 151 CB ALA A 11 10.082 7.187 10.033 1.00 24.22 C ATOM 0 H ALA A 11 10.389 8.247 7.812 1.00 42.31 H new ATOM 0 HA ALA A 11 10.694 9.182 10.508 1.00 73.33 H new ATOM 0 HB1 ALA A 11 10.206 6.818 11.051 1.00 24.22 H new ATOM 0 HB2 ALA A 11 9.043 7.478 9.876 1.00 24.22 H new ATOM 0 HB3 ALA A 11 10.348 6.400 9.327 1.00 24.22 H new ATOM 157 N HIS A 12 13.179 7.690 9.054 1.00 3.44 N ATOM 158 CA HIS A 12 14.583 7.320 9.196 1.00 31.45 C ATOM 159 C HIS A 12 15.447 8.068 8.187 1.00 45.24 C ATOM 160 O HIS A 12 15.852 7.465 7.212 1.00 32.51 O ATOM 161 CB HIS A 12 14.755 5.811 9.014 1.00 52.43 C ATOM 162 CG HIS A 12 16.090 5.302 9.462 1.00 12.04 C ATOM 163 ND1 HIS A 12 17.284 5.837 9.028 1.00 62.11 N ATOM 164 CD2 HIS A 12 16.415 4.301 10.314 1.00 40.23 C ATOM 165 CE1 HIS A 12 18.286 5.186 9.591 1.00 3.02 C ATOM 166 NE2 HIS A 12 17.786 4.249 10.377 1.00 52.35 N ATOM 0 H HIS A 12 12.831 7.666 8.095 1.00 3.44 H new ATOM 0 HA HIS A 12 14.907 7.597 10.199 1.00 31.45 H new ATOM 0 HB2 HIS A 12 13.973 5.295 9.571 1.00 52.43 H new ATOM 0 HB3 HIS A 12 14.615 5.562 7.962 1.00 52.43 H new ATOM 0 HD1 HIS A 12 17.379 6.614 8.374 1.00 62.11 H new ATOM 0 HD2 HIS A 12 15.725 3.662 10.845 1.00 40.23 H new ATOM 0 HE1 HIS A 12 19.336 5.386 9.435 1.00 3.02 H new HETATM 174 N I4G A 13 15.734 9.552 8.502 1.00 54.24 N HETATM 175 CB I4G A 13 16.549 10.406 7.626 1.00 74.35 C HETATM 176 CG I4G A 13 15.742 11.618 7.094 1.00 20.31 C HETATM 177 CD1 I4G A 13 16.411 12.958 7.486 1.00 75.22 C HETATM 178 CD2 I4G A 13 15.617 11.529 5.560 1.00 11.52 C HETATM 179 CA I4G A 13 15.324 10.201 9.760 1.00 64.10 C HETATM 180 C I4G A 13 16.224 9.922 10.939 1.00 21.41 C HETATM 181 O I4G A 13 17.403 9.596 10.802 1.00 63.41 O ATOM 193 N VAL A 14 15.636 10.025 12.127 1.00 72.33 N ATOM 194 CA VAL A 14 16.358 9.754 13.364 1.00 62.52 C ATOM 195 C VAL A 14 15.749 8.570 14.108 1.00 42.34 C ATOM 196 O VAL A 14 15.862 8.466 15.328 1.00 13.43 O ATOM 197 CB VAL A 14 16.362 10.982 14.292 1.00 3.43 C ATOM 198 CG1 VAL A 14 17.449 10.850 15.349 1.00 54.13 C ATOM 199 CG2 VAL A 14 16.545 12.259 13.485 1.00 33.11 C ATOM 0 H VAL A 14 14.661 10.294 12.258 1.00 72.33 H new ATOM 0 HA VAL A 14 17.384 9.515 13.085 1.00 62.52 H new ATOM 0 HB VAL A 14 15.399 11.034 14.800 1.00 3.43 H new ATOM 0 HG11 VAL A 14 17.436 11.727 15.996 1.00 54.13 H new ATOM 0 HG12 VAL A 14 17.269 9.956 15.947 1.00 54.13 H new ATOM 0 HG13 VAL A 14 18.421 10.771 14.863 1.00 54.13 H new ATOM 0 HG21 VAL A 14 16.545 13.117 14.157 1.00 33.11 H new ATOM 0 HG22 VAL A 14 17.493 12.218 12.949 1.00 33.11 H new ATOM 0 HG23 VAL A 14 15.728 12.358 12.770 1.00 33.11 H new ATOM 209 N GLY A 15 15.103 7.678 13.362 1.00 4.43 N ATOM 210 CA GLY A 15 14.486 6.513 13.968 1.00 1.12 C ATOM 211 C GLY A 15 15.489 5.634 14.688 1.00 64.45 C ATOM 212 O GLY A 15 15.478 5.543 15.915 1.00 74.33 O ATOM 0 H GLY A 15 14.996 7.742 12.350 1.00 4.43 H new ATOM 0 HA2 GLY A 15 13.720 6.837 14.672 1.00 1.12 H new ATOM 0 HA3 GLY A 15 13.984 5.929 13.197 1.00 1.12 H new ATOM 216 N ALA A 16 16.359 4.983 13.922 1.00 22.31 N ATOM 217 CA ALA A 16 17.374 4.106 14.494 1.00 52.20 C ATOM 218 C ALA A 16 18.379 4.898 15.323 1.00 45.23 C ATOM 219 O ALA A 16 18.722 4.508 16.439 1.00 21.41 O ATOM 220 CB ALA A 16 18.086 3.334 13.393 1.00 53.30 C ATOM 0 H ALA A 16 16.381 5.046 12.904 1.00 22.31 H new ATOM 0 HA ALA A 16 16.876 3.397 15.155 1.00 52.20 H new ATOM 0 HB1 ALA A 16 18.841 2.683 13.835 1.00 53.30 H new ATOM 0 HB2 ALA A 16 17.362 2.730 12.845 1.00 53.30 H new ATOM 0 HB3 ALA A 16 18.566 4.034 12.709 1.00 53.30 H new ATOM 226 N ILE A 17 18.849 6.011 14.769 1.00 1.13 N ATOM 227 CA ILE A 17 19.815 6.857 15.458 1.00 4.44 C ATOM 228 C ILE A 17 19.338 7.204 16.865 1.00 50.35 C ATOM 229 O ILE A 17 20.140 7.339 17.788 1.00 63.32 O ATOM 230 CB ILE A 17 20.077 8.161 14.681 1.00 23.11 C ATOM 231 CG1 ILE A 17 20.594 7.847 13.276 1.00 41.14 C ATOM 232 CG2 ILE A 17 21.069 9.036 15.433 1.00 22.30 C ATOM 233 CD1 ILE A 17 20.499 9.017 12.322 1.00 45.42 C ATOM 0 H ILE A 17 18.576 6.347 13.845 1.00 1.13 H new ATOM 0 HA ILE A 17 20.743 6.289 15.521 1.00 4.44 H new ATOM 0 HB ILE A 17 19.138 8.707 14.589 1.00 23.11 H new ATOM 0 HG12 ILE A 17 21.634 7.527 13.343 1.00 41.14 H new ATOM 0 HG13 ILE A 17 20.028 7.009 12.868 1.00 41.14 H new ATOM 0 HG21 ILE A 17 21.244 9.954 14.871 1.00 22.30 H new ATOM 0 HG22 ILE A 17 20.665 9.283 16.415 1.00 22.30 H new ATOM 0 HG23 ILE A 17 22.010 8.499 15.553 1.00 22.30 H new ATOM 0 HD11 ILE A 17 20.883 8.722 11.345 1.00 45.42 H new ATOM 0 HD12 ILE A 17 19.458 9.324 12.225 1.00 45.42 H new ATOM 0 HD13 ILE A 17 21.088 9.849 12.707 1.00 45.42 H new ATOM 245 N ALA A 18 18.026 7.346 17.020 1.00 52.43 N ATOM 246 CA ALA A 18 17.441 7.674 18.314 1.00 34.40 C ATOM 247 C ALA A 18 17.707 6.570 19.332 1.00 61.22 C ATOM 248 O ALA A 18 18.015 6.844 20.491 1.00 1.02 O ATOM 249 CB ALA A 18 15.945 7.913 18.172 1.00 52.04 C ATOM 0 H ALA A 18 17.348 7.239 16.265 1.00 52.43 H new ATOM 0 HA ALA A 18 17.911 8.588 18.676 1.00 34.40 H new ATOM 0 HB1 ALA A 18 15.521 8.157 19.146 1.00 52.04 H new ATOM 0 HB2 ALA A 18 15.772 8.740 17.484 1.00 52.04 H new ATOM 0 HB3 ALA A 18 15.468 7.013 17.784 1.00 52.04 H new ATOM 255 N GLU A 19 17.586 5.322 18.890 1.00 34.11 N ATOM 256 CA GLU A 19 17.812 4.177 19.765 1.00 43.33 C ATOM 257 C GLU A 19 19.222 4.208 20.347 1.00 4.30 C ATOM 258 O GLU A 19 19.489 3.609 21.390 1.00 41.55 O ATOM 259 CB GLU A 19 17.594 2.871 18.999 1.00 75.22 C ATOM 260 CG GLU A 19 16.734 1.864 19.745 1.00 2.31 C ATOM 261 CD GLU A 19 17.467 0.567 20.026 1.00 32.24 C ATOM 262 OE1 GLU A 19 18.050 -0.002 19.079 1.00 13.05 O ATOM 263 OE2 GLU A 19 17.457 0.120 21.192 1.00 2.04 O ATOM 0 H GLU A 19 17.333 5.078 17.932 1.00 34.11 H new ATOM 0 HA GLU A 19 17.097 4.232 20.586 1.00 43.33 H new ATOM 0 HB2 GLU A 19 17.127 3.096 18.040 1.00 75.22 H new ATOM 0 HB3 GLU A 19 18.563 2.420 18.784 1.00 75.22 H new ATOM 0 HG2 GLU A 19 16.403 2.301 20.687 1.00 2.31 H new ATOM 0 HG3 GLU A 19 15.839 1.652 19.160 1.00 2.31 H new ATOM 270 N HIS A 20 20.122 4.910 19.666 1.00 44.24 N ATOM 271 CA HIS A 20 21.506 5.020 20.114 1.00 31.15 C ATOM 272 C HIS A 20 21.660 6.148 21.130 1.00 34.25 C ATOM 273 O HIS A 20 22.330 5.990 22.151 1.00 12.52 O ATOM 274 CB HIS A 20 22.433 5.261 18.923 1.00 2.20 C ATOM 275 CG HIS A 20 22.804 4.009 18.189 1.00 11.24 C ATOM 276 ND1 HIS A 20 23.506 2.975 18.772 1.00 11.31 N ATOM 277 CD2 HIS A 20 22.565 3.627 16.913 1.00 15.11 C ATOM 278 CE1 HIS A 20 23.684 2.012 17.886 1.00 52.24 C ATOM 279 NE2 HIS A 20 23.122 2.383 16.749 1.00 35.33 N ATOM 0 H HIS A 20 19.918 5.411 18.802 1.00 44.24 H new ATOM 0 HA HIS A 20 21.782 4.081 20.595 1.00 31.15 H new ATOM 0 HB2 HIS A 20 21.949 5.949 18.230 1.00 2.20 H new ATOM 0 HB3 HIS A 20 23.342 5.750 19.274 1.00 2.20 H new ATOM 0 HD2 HIS A 20 22.035 4.195 16.163 1.00 15.11 H new ATOM 0 HE1 HIS A 20 24.201 1.080 18.061 1.00 52.24 H new ATOM 0 HE2 HIS A 20 23.105 1.834 15.889 1.00 35.33 H new ATOM 287 N PHE A 21 21.035 7.285 20.844 1.00 42.24 N ATOM 288 CA PHE A 21 21.104 8.440 21.731 1.00 1.13 C ATOM 289 C PHE A 21 19.838 8.553 22.576 1.00 42.44 C ATOM 290 O PHE A 21 19.373 9.624 22.883 1.00 74.24 O ATOM 291 CB PHE A 21 21.306 9.722 20.921 1.00 64.15 C ATOM 292 CG PHE A 21 22.648 9.802 20.250 1.00 21.30 C ATOM 293 CD1 PHE A 21 22.953 8.976 19.180 1.00 32.11 C ATOM 294 CD2 PHE A 21 23.605 10.702 20.690 1.00 13.22 C ATOM 295 CE1 PHE A 21 24.186 9.047 18.561 1.00 64.04 C ATOM 296 CE2 PHE A 21 24.840 10.778 20.074 1.00 13.24 C ATOM 297 CZ PHE A 21 25.131 9.949 19.009 1.00 24.32 C ATOM 0 H PHE A 21 20.475 7.431 20.004 1.00 42.24 H new ATOM 0 HA PHE A 21 21.955 8.303 22.398 1.00 1.13 H new ATOM 0 HB2 PHE A 21 20.525 9.790 20.163 1.00 64.15 H new ATOM 0 HB3 PHE A 21 21.187 10.582 21.580 1.00 64.15 H new ATOM 0 HD1 PHE A 21 22.218 8.268 18.826 1.00 32.11 H new ATOM 0 HD2 PHE A 21 23.383 11.352 21.524 1.00 13.22 H new ATOM 0 HE1 PHE A 21 24.411 8.398 17.728 1.00 64.04 H new ATOM 0 HE2 PHE A 21 25.577 11.485 20.425 1.00 13.24 H new ATOM 0 HZ PHE A 21 26.096 10.006 18.527 1.00 24.32 H new HETATM 307 N NH2 A 22 19.201 7.245 23.004 1.00 21.13 N TER 310 NH2 A 22