USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 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+ -177:sc= 0 (180deg=-0.0126) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.794 X(o=-0.79,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.891 X(o=-0.89,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.034 -17.386 2.540 1.00 34.41 N ATOM 2 CA GLY A 1 -3.495 -17.518 1.199 1.00 61.55 C ATOM 3 C GLY A 1 -3.773 -16.300 0.339 1.00 24.44 C ATOM 4 O GLY A 1 -2.892 -15.823 -0.376 1.00 53.22 O ATOM 0 H1 GLY A 1 -3.774 -18.221 3.102 1.00 34.41 H new ATOM 0 H2 GLY A 1 -3.645 -16.532 2.988 1.00 34.41 H new ATOM 0 H3 GLY A 1 -5.070 -17.310 2.492 1.00 34.41 H new ATOM 0 HA2 GLY A 1 -2.419 -17.679 1.258 1.00 61.55 H new ATOM 0 HA3 GLY A 1 -3.924 -18.400 0.724 1.00 61.55 H new ATOM 10 N LEU A 2 -5.001 -15.799 0.408 1.00 42.45 N ATOM 11 CA LEU A 2 -5.394 -14.629 -0.372 1.00 5.22 C ATOM 12 C LEU A 2 -4.811 -13.354 0.229 1.00 51.32 C ATOM 13 O LEU A 2 -3.987 -12.684 -0.392 1.00 41.35 O ATOM 14 CB LEU A 2 -6.918 -14.526 -0.437 1.00 53.54 C ATOM 15 CG LEU A 2 -7.532 -14.542 -1.838 1.00 52.13 C ATOM 16 CD1 LEU A 2 -9.016 -14.866 -1.768 1.00 25.54 C ATOM 17 CD2 LEU A 2 -7.309 -13.206 -2.534 1.00 22.14 C ATOM 0 H LEU A 2 -5.741 -16.183 0.995 1.00 42.45 H new ATOM 0 HA LEU A 2 -5.000 -14.745 -1.382 1.00 5.22 H new ATOM 0 HB2 LEU A 2 -7.343 -15.352 0.134 1.00 53.54 H new ATOM 0 HB3 LEU A 2 -7.222 -13.605 0.061 1.00 53.54 H new ATOM 0 HG LEU A 2 -7.038 -15.320 -2.420 1.00 52.13 H new ATOM 0 HD11 LEU A 2 -9.435 -14.873 -2.774 1.00 25.54 H new ATOM 0 HD12 LEU A 2 -9.153 -15.846 -1.311 1.00 25.54 H new ATOM 0 HD13 LEU A 2 -9.525 -14.112 -1.168 1.00 25.54 H new ATOM 0 HD21 LEU A 2 -7.752 -13.236 -3.529 1.00 22.14 H new ATOM 0 HD22 LEU A 2 -7.775 -12.411 -1.953 1.00 22.14 H new ATOM 0 HD23 LEU A 2 -6.239 -13.014 -2.619 1.00 22.14 H new ATOM 29 N PHE A 3 -5.245 -13.025 1.442 1.00 72.45 N ATOM 30 CA PHE A 3 -4.766 -11.831 2.127 1.00 52.43 C ATOM 31 C PHE A 3 -3.250 -11.875 2.303 1.00 54.34 C ATOM 32 O PHE A 3 -2.591 -10.839 2.357 1.00 64.04 O ATOM 33 CB PHE A 3 -5.445 -11.693 3.491 1.00 3.55 C ATOM 34 CG PHE A 3 -6.176 -10.392 3.669 1.00 71.35 C ATOM 35 CD1 PHE A 3 -7.505 -10.274 3.294 1.00 33.10 C ATOM 36 CD2 PHE A 3 -5.535 -9.290 4.209 1.00 42.44 C ATOM 37 CE1 PHE A 3 -8.180 -9.079 3.455 1.00 53.14 C ATOM 38 CE2 PHE A 3 -6.205 -8.092 4.373 1.00 71.01 C ATOM 39 CZ PHE A 3 -7.530 -7.987 3.997 1.00 73.15 C ATOM 0 H PHE A 3 -5.927 -13.569 1.970 1.00 72.45 H new ATOM 0 HA PHE A 3 -5.018 -10.966 1.514 1.00 52.43 H new ATOM 0 HB2 PHE A 3 -6.147 -12.516 3.623 1.00 3.55 H new ATOM 0 HB3 PHE A 3 -4.692 -11.788 4.274 1.00 3.55 H new ATOM 0 HD1 PHE A 3 -8.019 -11.125 2.871 1.00 33.10 H new ATOM 0 HD2 PHE A 3 -4.499 -9.367 4.506 1.00 42.44 H new ATOM 0 HE1 PHE A 3 -9.215 -8.999 3.157 1.00 53.14 H new ATOM 0 HE2 PHE A 3 -5.693 -7.239 4.794 1.00 71.01 H new ATOM 0 HZ PHE A 3 -8.057 -7.053 4.126 1.00 73.15 H new ATOM 49 N GLY A 4 -2.706 -13.085 2.391 1.00 11.24 N ATOM 50 CA GLY A 4 -1.274 -13.244 2.561 1.00 45.41 C ATOM 51 C GLY A 4 -0.479 -12.459 1.536 1.00 52.24 C ATOM 52 O GLY A 4 0.640 -12.023 1.808 1.00 21.42 O ATOM 0 H GLY A 4 -3.232 -13.958 2.348 1.00 11.24 H new ATOM 0 HA2 GLY A 4 -0.992 -12.919 3.562 1.00 45.41 H new ATOM 0 HA3 GLY A 4 -1.017 -14.300 2.485 1.00 45.41 H new ATOM 56 N VAL A 5 -1.056 -12.280 0.352 1.00 11.04 N ATOM 57 CA VAL A 5 -0.394 -11.544 -0.718 1.00 41.25 C ATOM 58 C VAL A 5 -0.866 -10.094 -0.762 1.00 31.52 C ATOM 59 O VAL A 5 -0.159 -9.215 -1.255 1.00 52.10 O ATOM 60 CB VAL A 5 -0.647 -12.197 -2.089 1.00 74.11 C ATOM 61 CG1 VAL A 5 0.021 -11.395 -3.196 1.00 24.23 C ATOM 62 CG2 VAL A 5 -0.158 -13.637 -2.093 1.00 45.31 C ATOM 0 H VAL A 5 -1.981 -12.635 0.110 1.00 11.04 H new ATOM 0 HA VAL A 5 0.675 -11.569 -0.505 1.00 41.25 H new ATOM 0 HB VAL A 5 -1.721 -12.202 -2.275 1.00 74.11 H new ATOM 0 HG11 VAL A 5 -0.169 -11.873 -4.157 1.00 24.23 H new ATOM 0 HG12 VAL A 5 -0.384 -10.383 -3.207 1.00 24.23 H new ATOM 0 HG13 VAL A 5 1.096 -11.354 -3.018 1.00 24.23 H new ATOM 0 HG21 VAL A 5 -0.345 -14.082 -3.070 1.00 45.31 H new ATOM 0 HG22 VAL A 5 0.911 -13.659 -1.883 1.00 45.31 H new ATOM 0 HG23 VAL A 5 -0.689 -14.204 -1.328 1.00 45.31 H new ATOM 72 N LEU A 6 -2.064 -9.853 -0.242 1.00 35.42 N ATOM 73 CA LEU A 6 -2.632 -8.510 -0.222 1.00 61.20 C ATOM 74 C LEU A 6 -1.670 -7.522 0.431 1.00 22.44 C ATOM 75 O LEU A 6 -1.692 -6.329 0.131 1.00 63.04 O ATOM 76 CB LEU A 6 -3.967 -8.510 0.527 1.00 25.21 C ATOM 77 CG LEU A 6 -5.215 -8.734 -0.327 1.00 5.53 C ATOM 78 CD1 LEU A 6 -6.452 -8.829 0.552 1.00 33.14 C ATOM 79 CD2 LEU A 6 -5.369 -7.617 -1.349 1.00 34.13 C ATOM 0 H LEU A 6 -2.661 -10.570 0.171 1.00 35.42 H new ATOM 0 HA LEU A 6 -2.801 -8.198 -1.253 1.00 61.20 H new ATOM 0 HB2 LEU A 6 -3.931 -9.285 1.293 1.00 25.21 H new ATOM 0 HB3 LEU A 6 -4.071 -7.556 1.044 1.00 25.21 H new ATOM 0 HG LEU A 6 -5.102 -9.676 -0.863 1.00 5.53 H new ATOM 0 HD11 LEU A 6 -7.331 -8.988 -0.073 1.00 33.14 H new ATOM 0 HD12 LEU A 6 -6.343 -9.663 1.245 1.00 33.14 H new ATOM 0 HD13 LEU A 6 -6.570 -7.903 1.115 1.00 33.14 H new ATOM 0 HD21 LEU A 6 -6.262 -7.793 -1.948 1.00 34.13 H new ATOM 0 HD22 LEU A 6 -5.460 -6.661 -0.833 1.00 34.13 H new ATOM 0 HD23 LEU A 6 -4.494 -7.596 -1.999 1.00 34.13 H new ATOM 91 N ALA A 7 -0.825 -8.028 1.324 1.00 14.03 N ATOM 92 CA ALA A 7 0.147 -7.192 2.016 1.00 33.24 C ATOM 93 C ALA A 7 1.090 -6.515 1.027 1.00 63.31 C ATOM 94 O ALA A 7 1.627 -5.441 1.301 1.00 22.41 O ATOM 95 CB ALA A 7 0.936 -8.020 3.019 1.00 70.14 C ATOM 0 H ALA A 7 -0.795 -9.014 1.585 1.00 14.03 H new ATOM 0 HA ALA A 7 -0.396 -6.413 2.552 1.00 33.24 H new ATOM 0 HB1 ALA A 7 1.659 -7.383 3.529 1.00 70.14 H new ATOM 0 HB2 ALA A 7 0.254 -8.452 3.751 1.00 70.14 H new ATOM 0 HB3 ALA A 7 1.462 -8.819 2.497 1.00 70.14 H new ATOM 101 N LYS A 8 1.288 -7.148 -0.124 1.00 64.41 N ATOM 102 CA LYS A 8 2.166 -6.608 -1.154 1.00 25.41 C ATOM 103 C LYS A 8 1.667 -5.251 -1.637 1.00 54.21 C ATOM 104 O LYS A 8 2.417 -4.477 -2.234 1.00 22.42 O ATOM 105 CB LYS A 8 2.260 -7.578 -2.334 1.00 34.32 C ATOM 106 CG LYS A 8 3.657 -7.693 -2.918 1.00 2.11 C ATOM 107 CD LYS A 8 3.884 -6.678 -4.026 1.00 21.43 C ATOM 108 CE LYS A 8 3.734 -7.312 -5.400 1.00 71.35 C ATOM 109 NZ LYS A 8 3.829 -6.302 -6.491 1.00 2.32 N ATOM 0 H LYS A 8 0.851 -8.037 -0.367 1.00 64.41 H new ATOM 0 HA LYS A 8 3.157 -6.478 -0.719 1.00 25.41 H new ATOM 0 HB2 LYS A 8 1.929 -8.564 -2.010 1.00 34.32 H new ATOM 0 HB3 LYS A 8 1.574 -7.253 -3.116 1.00 34.32 H new ATOM 0 HG2 LYS A 8 4.395 -7.544 -2.130 1.00 2.11 H new ATOM 0 HG3 LYS A 8 3.807 -8.699 -3.309 1.00 2.11 H new ATOM 0 HD2 LYS A 8 3.172 -5.859 -3.922 1.00 21.43 H new ATOM 0 HD3 LYS A 8 4.881 -6.248 -3.929 1.00 21.43 H new ATOM 0 HE2 LYS A 8 4.507 -8.068 -5.537 1.00 71.35 H new ATOM 0 HE3 LYS A 8 2.773 -7.823 -5.461 1.00 71.35 H new ATOM 0 HZ1 LYS A 8 3.722 -6.774 -7.411 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 3.076 -5.594 -6.375 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 4.756 -5.832 -6.449 1.00 2.32 H new ATOM 123 N VAL A 9 0.395 -4.965 -1.375 1.00 52.11 N ATOM 124 CA VAL A 9 -0.204 -3.700 -1.781 1.00 51.50 C ATOM 125 C VAL A 9 -0.905 -3.023 -0.609 1.00 50.24 C ATOM 126 O VAL A 9 -2.030 -2.540 -0.739 1.00 74.51 O ATOM 127 CB VAL A 9 -1.217 -3.899 -2.925 1.00 24.15 C ATOM 128 CG1 VAL A 9 -1.528 -2.572 -3.601 1.00 24.33 C ATOM 129 CG2 VAL A 9 -0.690 -4.910 -3.933 1.00 43.31 C ATOM 0 H VAL A 9 -0.240 -5.593 -0.883 1.00 52.11 H new ATOM 0 HA VAL A 9 0.609 -3.064 -2.132 1.00 51.50 H new ATOM 0 HB VAL A 9 -2.143 -4.289 -2.503 1.00 24.15 H new ATOM 0 HG11 VAL A 9 -2.245 -2.733 -4.406 1.00 24.33 H new ATOM 0 HG12 VAL A 9 -1.951 -1.882 -2.871 1.00 24.33 H new ATOM 0 HG13 VAL A 9 -0.611 -2.149 -4.011 1.00 24.33 H new ATOM 0 HG21 VAL A 9 -1.418 -5.038 -4.734 1.00 43.31 H new ATOM 0 HG22 VAL A 9 0.250 -4.551 -4.351 1.00 43.31 H new ATOM 0 HG23 VAL A 9 -0.524 -5.866 -3.437 1.00 43.31 H new ATOM 139 N ALA A 10 -0.232 -2.988 0.537 1.00 75.31 N ATOM 140 CA ALA A 10 -0.789 -2.368 1.732 1.00 22.11 C ATOM 141 C ALA A 10 0.314 -1.953 2.700 1.00 2.01 C ATOM 142 O ALA A 10 0.772 -2.795 3.449 1.00 52.54 O ATOM 143 CB ALA A 10 -1.763 -3.317 2.414 1.00 73.01 C ATOM 0 H ALA A 10 0.700 -3.382 0.662 1.00 75.31 H new ATOM 0 HA ALA A 10 -1.327 -1.470 1.428 1.00 22.11 H new ATOM 0 HB1 ALA A 10 -2.171 -2.841 3.305 1.00 73.01 H new ATOM 0 HB2 ALA A 10 -2.575 -3.560 1.728 1.00 73.01 H new ATOM 0 HB3 ALA A 10 -1.242 -4.231 2.698 1.00 73.01 H new HETATM 149 N I4G A 11 0.756 -0.476 2.637 1.00 44.42 N HETATM 150 CB I4G A 11 0.159 0.492 1.705 1.00 64.23 C HETATM 151 CG I4G A 11 -1.008 1.273 2.359 1.00 73.41 C HETATM 152 CD1 I4G A 11 -1.786 0.390 3.364 1.00 23.12 C HETATM 153 CD2 I4G A 11 -0.462 2.521 3.079 1.00 15.24 C HETATM 154 CA I4G A 11 1.892 0.057 3.410 1.00 53.21 C HETATM 155 C I4G A 11 2.936 0.777 2.590 1.00 34.21 C HETATM 156 O I4G A 11 3.503 1.792 2.994 1.00 12.44 O ATOM 168 N HIS A 12 3.166 0.248 1.393 1.00 61.25 N ATOM 169 CA HIS A 12 4.121 0.844 0.466 1.00 74.44 C ATOM 170 C HIS A 12 3.400 1.606 -0.642 1.00 2.44 C ATOM 171 O HIS A 12 3.980 2.476 -1.291 1.00 42.14 O ATOM 172 CB HIS A 12 5.015 -0.237 -0.144 1.00 44.01 C ATOM 173 CG HIS A 12 4.435 -0.874 -1.369 1.00 71.30 C ATOM 174 ND1 HIS A 12 5.110 -0.950 -2.569 1.00 23.35 N ATOM 175 CD2 HIS A 12 3.236 -1.469 -1.574 1.00 24.30 C ATOM 176 CE1 HIS A 12 4.351 -1.563 -3.460 1.00 3.23 C ATOM 177 NE2 HIS A 12 3.209 -1.889 -2.882 1.00 4.52 N ATOM 0 H HIS A 12 2.705 -0.591 1.042 1.00 61.25 H new ATOM 0 HA HIS A 12 4.740 1.546 1.024 1.00 74.44 H new ATOM 0 HB2 HIS A 12 5.981 0.201 -0.395 1.00 44.01 H new ATOM 0 HB3 HIS A 12 5.200 -1.008 0.604 1.00 44.01 H new ATOM 0 HD2 HIS A 12 2.448 -1.591 -0.845 1.00 24.30 H new ATOM 0 HE1 HIS A 12 4.619 -1.764 -4.487 1.00 3.23 H new ATOM 0 HE2 HIS A 12 2.433 -2.374 -3.333 1.00 4.52 H new ATOM 185 N VAL A 13 2.130 1.275 -0.852 1.00 21.23 N ATOM 186 CA VAL A 13 1.328 1.928 -1.879 1.00 53.33 C ATOM 187 C VAL A 13 1.332 3.442 -1.698 1.00 53.32 C ATOM 188 O VAL A 13 1.826 4.180 -2.552 1.00 24.03 O ATOM 189 CB VAL A 13 -0.126 1.423 -1.862 1.00 15.32 C ATOM 190 CG1 VAL A 13 -0.977 2.211 -2.848 1.00 4.25 C ATOM 191 CG2 VAL A 13 -0.178 -0.065 -2.173 1.00 42.31 C ATOM 0 H VAL A 13 1.634 0.557 -0.323 1.00 21.23 H new ATOM 0 HA VAL A 13 1.779 1.678 -2.839 1.00 53.33 H new ATOM 0 HB VAL A 13 -0.533 1.576 -0.862 1.00 15.32 H new ATOM 0 HG11 VAL A 13 -2.002 1.840 -2.822 1.00 4.25 H new ATOM 0 HG12 VAL A 13 -0.966 3.266 -2.576 1.00 4.25 H new ATOM 0 HG13 VAL A 13 -0.573 2.092 -3.853 1.00 4.25 H new ATOM 0 HG21 VAL A 13 -1.214 -0.404 -2.157 1.00 42.31 H new ATOM 0 HG22 VAL A 13 0.247 -0.245 -3.160 1.00 42.31 H new ATOM 0 HG23 VAL A 13 0.395 -0.613 -1.425 1.00 42.31 H new ATOM 201 N VAL A 14 0.776 3.901 -0.581 1.00 33.25 N ATOM 202 CA VAL A 14 0.715 5.327 -0.287 1.00 63.31 C ATOM 203 C VAL A 14 2.095 5.968 -0.388 1.00 45.12 C ATOM 204 O VAL A 14 2.222 7.144 -0.728 1.00 71.31 O ATOM 205 CB VAL A 14 0.143 5.586 1.120 1.00 44.42 C ATOM 206 CG1 VAL A 14 0.194 7.069 1.453 1.00 53.44 C ATOM 207 CG2 VAL A 14 -1.278 5.057 1.223 1.00 74.21 C ATOM 0 H VAL A 14 0.361 3.305 0.135 1.00 33.25 H new ATOM 0 HA VAL A 14 0.054 5.775 -1.028 1.00 63.31 H new ATOM 0 HB VAL A 14 0.758 5.054 1.846 1.00 44.42 H new ATOM 0 HG11 VAL A 14 -0.214 7.232 2.450 1.00 53.44 H new ATOM 0 HG12 VAL A 14 1.228 7.413 1.423 1.00 53.44 H new ATOM 0 HG13 VAL A 14 -0.395 7.626 0.724 1.00 53.44 H new ATOM 0 HG21 VAL A 14 -1.666 5.249 2.223 1.00 74.21 H new ATOM 0 HG22 VAL A 14 -1.907 5.559 0.488 1.00 74.21 H new ATOM 0 HG23 VAL A 14 -1.281 3.984 1.032 1.00 74.21 H new ATOM 217 N GLY A 15 3.129 5.186 -0.091 1.00 74.12 N ATOM 218 CA GLY A 15 4.486 5.694 -0.156 1.00 64.31 C ATOM 219 C GLY A 15 4.928 5.987 -1.576 1.00 40.44 C ATOM 220 O GLY A 15 5.802 6.825 -1.801 1.00 4.34 O ATOM 0 H GLY A 15 3.050 4.210 0.193 1.00 74.12 H new ATOM 0 HA2 GLY A 15 4.559 6.604 0.439 1.00 64.31 H new ATOM 0 HA3 GLY A 15 5.165 4.967 0.290 1.00 64.31 H new ATOM 224 N ALA A 16 4.326 5.295 -2.537 1.00 40.32 N ATOM 225 CA ALA A 16 4.662 5.487 -3.942 1.00 42.34 C ATOM 226 C ALA A 16 3.711 6.477 -4.605 1.00 12.32 C ATOM 227 O ALA A 16 4.143 7.410 -5.282 1.00 74.31 O ATOM 228 CB ALA A 16 4.637 4.156 -4.677 1.00 33.50 C ATOM 0 H ALA A 16 3.603 4.596 -2.368 1.00 40.32 H new ATOM 0 HA ALA A 16 5.669 5.901 -3.995 1.00 42.34 H new ATOM 0 HB1 ALA A 16 4.890 4.314 -5.725 1.00 33.50 H new ATOM 0 HB2 ALA A 16 5.363 3.478 -4.227 1.00 33.50 H new ATOM 0 HB3 ALA A 16 3.641 3.720 -4.606 1.00 33.50 H new ATOM 234 N ILE A 17 2.414 6.268 -4.405 1.00 34.50 N ATOM 235 CA ILE A 17 1.401 7.143 -4.983 1.00 73.51 C ATOM 236 C ILE A 17 1.631 8.594 -4.577 1.00 4.44 C ATOM 237 O ILE A 17 1.411 9.513 -5.364 1.00 73.44 O ATOM 238 CB ILE A 17 -0.018 6.720 -4.558 1.00 43.42 C ATOM 239 CG1 ILE A 17 -0.297 5.281 -4.995 1.00 10.41 C ATOM 240 CG2 ILE A 17 -1.051 7.670 -5.146 1.00 73.51 C ATOM 241 CD1 ILE A 17 -1.671 4.786 -4.599 1.00 42.53 C ATOM 0 H ILE A 17 2.040 5.500 -3.847 1.00 34.50 H new ATOM 0 HA ILE A 17 1.488 7.054 -6.066 1.00 73.51 H new ATOM 0 HB ILE A 17 -0.087 6.768 -3.471 1.00 43.42 H new ATOM 0 HG12 ILE A 17 -0.193 5.212 -6.078 1.00 10.41 H new ATOM 0 HG13 ILE A 17 0.456 4.625 -4.559 1.00 10.41 H new ATOM 0 HG21 ILE A 17 -2.049 7.359 -4.837 1.00 73.51 H new ATOM 0 HG22 ILE A 17 -0.860 8.682 -4.789 1.00 73.51 H new ATOM 0 HG23 ILE A 17 -0.985 7.651 -6.234 1.00 73.51 H new ATOM 0 HD11 ILE A 17 -1.800 3.759 -4.941 1.00 42.53 H new ATOM 0 HD12 ILE A 17 -1.772 4.823 -3.514 1.00 42.53 H new ATOM 0 HD13 ILE A 17 -2.432 5.419 -5.056 1.00 42.53 H new ATOM 253 N ALA A 18 2.077 8.793 -3.340 1.00 24.22 N ATOM 254 CA ALA A 18 2.341 10.132 -2.829 1.00 70.51 C ATOM 255 C ALA A 18 3.573 10.739 -3.492 1.00 3.13 C ATOM 256 O ALA A 18 3.801 11.945 -3.409 1.00 43.11 O ATOM 257 CB ALA A 18 2.516 10.095 -1.318 1.00 22.11 C ATOM 0 H ALA A 18 2.263 8.043 -2.674 1.00 24.22 H new ATOM 0 HA ALA A 18 1.484 10.762 -3.069 1.00 70.51 H new ATOM 0 HB1 ALA A 18 2.713 11.102 -0.950 1.00 22.11 H new ATOM 0 HB2 ALA A 18 1.607 9.711 -0.856 1.00 22.11 H new ATOM 0 HB3 ALA A 18 3.354 9.446 -1.065 1.00 22.11 H new ATOM 263 N GLU A 19 4.364 9.895 -4.147 1.00 15.41 N ATOM 264 CA GLU A 19 5.573 10.350 -4.821 1.00 74.25 C ATOM 265 C GLU A 19 5.229 11.159 -6.069 1.00 55.14 C ATOM 266 O GLU A 19 5.719 12.273 -6.256 1.00 72.21 O ATOM 267 CB GLU A 19 6.452 9.157 -5.201 1.00 63.41 C ATOM 268 CG GLU A 19 7.930 9.496 -5.300 1.00 11.14 C ATOM 269 CD GLU A 19 8.432 9.505 -6.730 1.00 52.22 C ATOM 270 OE1 GLU A 19 8.509 8.417 -7.338 1.00 12.31 O ATOM 271 OE2 GLU A 19 8.750 10.599 -7.242 1.00 1.44 O ATOM 0 H GLU A 19 4.189 8.893 -4.225 1.00 15.41 H new ATOM 0 HA GLU A 19 6.122 10.992 -4.132 1.00 74.25 H new ATOM 0 HB2 GLU A 19 6.318 8.368 -4.461 1.00 63.41 H new ATOM 0 HB3 GLU A 19 6.115 8.758 -6.158 1.00 63.41 H new ATOM 0 HG2 GLU A 19 8.105 10.474 -4.851 1.00 11.14 H new ATOM 0 HG3 GLU A 19 8.504 8.772 -4.722 1.00 11.14 H new ATOM 278 N HIS A 20 4.382 10.590 -6.921 1.00 63.41 N ATOM 279 CA HIS A 20 3.971 11.256 -8.152 1.00 42.24 C ATOM 280 C HIS A 20 2.938 12.341 -7.863 1.00 3.04 C ATOM 281 O HIS A 20 2.783 13.287 -8.635 1.00 31.40 O ATOM 282 CB HIS A 20 3.399 10.241 -9.141 1.00 23.12 C ATOM 283 CG HIS A 20 1.942 9.960 -8.936 1.00 51.43 C ATOM 284 ND1 HIS A 20 0.943 10.707 -9.524 1.00 72.23 N ATOM 285 CD2 HIS A 20 1.318 9.008 -8.206 1.00 20.22 C ATOM 286 CE1 HIS A 20 -0.234 10.227 -9.162 1.00 43.14 C ATOM 287 NE2 HIS A 20 -0.034 9.195 -8.363 1.00 22.23 N ATOM 0 H HIS A 20 3.967 9.669 -6.781 1.00 63.41 H new ATOM 0 HA HIS A 20 4.851 11.724 -8.593 1.00 42.24 H new ATOM 0 HB2 HIS A 20 3.550 10.610 -10.156 1.00 23.12 H new ATOM 0 HB3 HIS A 20 3.956 9.308 -9.055 1.00 23.12 H new ATOM 0 HD1 HIS A 20 1.090 11.505 -10.142 1.00 72.23 H new ATOM 0 HD2 HIS A 20 1.794 8.243 -7.610 1.00 20.22 H new ATOM 0 HE1 HIS A 20 -1.195 10.613 -9.468 1.00 43.14 H new ATOM 295 N PHE A 21 2.231 12.195 -6.747 1.00 23.14 N ATOM 296 CA PHE A 21 1.210 13.161 -6.357 1.00 51.23 C ATOM 297 C PHE A 21 1.778 14.188 -5.382 1.00 52.24 C ATOM 298 O PHE A 21 1.076 14.770 -4.591 1.00 13.11 O ATOM 299 CB PHE A 21 0.016 12.445 -5.723 1.00 15.12 C ATOM 300 CG PHE A 21 -1.312 12.996 -6.157 1.00 15.43 C ATOM 301 CD1 PHE A 21 -1.643 13.067 -7.500 1.00 71.14 C ATOM 302 CD2 PHE A 21 -2.231 13.444 -5.220 1.00 40.43 C ATOM 303 CE1 PHE A 21 -2.865 13.572 -7.903 1.00 44.50 C ATOM 304 CE2 PHE A 21 -3.453 13.951 -5.617 1.00 31.05 C ATOM 305 CZ PHE A 21 -3.770 14.017 -6.959 1.00 34.10 C ATOM 0 H PHE A 21 2.346 11.417 -6.097 1.00 23.14 H new ATOM 0 HA PHE A 21 0.877 13.683 -7.254 1.00 51.23 H new ATOM 0 HB2 PHE A 21 0.061 11.386 -5.976 1.00 15.12 H new ATOM 0 HB3 PHE A 21 0.093 12.517 -4.638 1.00 15.12 H new ATOM 0 HD1 PHE A 21 -0.937 12.723 -8.242 1.00 71.14 H new ATOM 0 HD2 PHE A 21 -1.989 13.396 -4.169 1.00 40.43 H new ATOM 0 HE1 PHE A 21 -3.112 13.619 -8.953 1.00 44.50 H new ATOM 0 HE2 PHE A 21 -4.161 14.296 -4.877 1.00 31.05 H new ATOM 0 HZ PHE A 21 -4.724 14.416 -7.270 1.00 34.10 H new HETATM 315 N NH2 A 22 3.273 14.434 -5.465 1.00 1.20 N TER 318 NH2 A 22