USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 4 SER OG : rot 39:sc= 0.0322 USER MOD Single : A 7 SER OG : rot 21:sc= 0.589! USER MOD Single : A 15 GLN : amide:sc= -0.038 X(o=-0.038,f=-0.12) USER MOD Single : A 18 SER OG : rot -100:sc= -1.24 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 6.042 -5.612 -1.542 1.00 12.33 N ATOM 48 CA SER A 4 6.009 -7.025 -1.186 1.00 34.35 C ATOM 49 C SER A 4 6.715 -7.869 -2.243 1.00 1.44 C ATOM 50 O SER A 4 7.045 -9.032 -2.007 1.00 52.13 O ATOM 51 CB SER A 4 4.563 -7.498 -1.022 1.00 72.14 C ATOM 52 OG SER A 4 3.913 -6.800 0.026 1.00 23.31 O ATOM 0 HA SER A 4 6.534 -7.147 -0.239 1.00 34.35 H new ATOM 0 HB2 SER A 4 4.020 -7.347 -1.955 1.00 72.14 H new ATOM 0 HB3 SER A 4 4.549 -8.568 -0.814 1.00 72.14 H new ATOM 0 HG SER A 4 4.195 -5.861 0.018 1.00 23.31 H new ATOM 58 N LEU A 5 6.945 -7.274 -3.408 1.00 74.01 N ATOM 59 CA LEU A 5 7.612 -7.969 -4.503 1.00 62.03 C ATOM 60 C LEU A 5 8.870 -7.223 -4.935 1.00 43.44 C ATOM 61 O LEU A 5 9.940 -7.816 -5.071 1.00 24.11 O ATOM 62 CB LEU A 5 6.662 -8.121 -5.692 1.00 54.51 C ATOM 63 CG LEU A 5 5.973 -6.841 -6.168 1.00 41.13 C ATOM 64 CD1 LEU A 5 6.673 -6.285 -7.399 1.00 14.53 C ATOM 65 CD2 LEU A 5 4.503 -7.104 -6.461 1.00 42.43 C ATOM 0 H LEU A 5 6.679 -6.312 -3.619 1.00 74.01 H new ATOM 0 HA LEU A 5 7.902 -8.958 -4.149 1.00 62.03 H new ATOM 0 HB2 LEU A 5 7.222 -8.541 -6.528 1.00 54.51 H new ATOM 0 HB3 LEU A 5 5.893 -8.847 -5.427 1.00 54.51 H new ATOM 0 HG LEU A 5 6.037 -6.099 -5.372 1.00 41.13 H new ATOM 0 HD11 LEU A 5 6.169 -5.375 -7.724 1.00 14.53 H new ATOM 0 HD12 LEU A 5 7.711 -6.059 -7.156 1.00 14.53 H new ATOM 0 HD13 LEU A 5 6.641 -7.023 -8.200 1.00 14.53 H new ATOM 0 HD21 LEU A 5 4.029 -6.182 -6.798 1.00 42.43 H new ATOM 0 HD22 LEU A 5 4.417 -7.862 -7.239 1.00 42.43 H new ATOM 0 HD23 LEU A 5 4.009 -7.456 -5.555 1.00 42.43 H new ATOM 77 N ARG A 6 8.734 -5.918 -5.148 1.00 43.21 N ATOM 78 CA ARG A 6 9.860 -5.090 -5.564 1.00 21.13 C ATOM 79 C ARG A 6 10.796 -4.815 -4.390 1.00 35.52 C ATOM 80 O ARG A 6 11.850 -4.202 -4.554 1.00 11.33 O ATOM 81 CB ARG A 6 9.360 -3.769 -6.151 1.00 10.01 C ATOM 82 CG ARG A 6 10.339 -3.123 -7.118 1.00 34.00 C ATOM 83 CD ARG A 6 9.619 -2.272 -8.153 1.00 5.45 C ATOM 84 NE ARG A 6 10.394 -2.134 -9.383 1.00 23.52 N ATOM 85 CZ ARG A 6 9.866 -1.780 -10.549 1.00 14.13 C ATOM 86 NH1 ARG A 6 8.567 -1.528 -10.642 1.00 43.33 N ATOM 87 NH2 ARG A 6 10.636 -1.677 -11.624 1.00 41.40 N ATOM 0 H ARG A 6 7.855 -5.411 -5.039 1.00 43.21 H new ATOM 0 HA ARG A 6 10.414 -5.633 -6.329 1.00 21.13 H new ATOM 0 HB2 ARG A 6 8.416 -3.944 -6.666 1.00 10.01 H new ATOM 0 HB3 ARG A 6 9.154 -3.074 -5.337 1.00 10.01 H new ATOM 0 HG2 ARG A 6 11.045 -2.504 -6.564 1.00 34.00 H new ATOM 0 HG3 ARG A 6 10.919 -3.896 -7.621 1.00 34.00 H new ATOM 0 HD2 ARG A 6 8.652 -2.721 -8.382 1.00 5.45 H new ATOM 0 HD3 ARG A 6 9.421 -1.284 -7.736 1.00 5.45 H new ATOM 0 HE ARG A 6 11.396 -2.320 -9.344 1.00 23.52 H new ATOM 0 HH11 ARG A 6 7.972 -1.606 -9.817 1.00 43.33 H new ATOM 0 HH12 ARG A 6 8.163 -1.256 -11.538 1.00 43.33 H new ATOM 0 HH21 ARG A 6 11.635 -1.870 -11.556 1.00 41.40 H new ATOM 0 HH22 ARG A 6 10.229 -1.405 -12.519 1.00 41.40 H new ATOM 101 N SER A 7 10.402 -5.274 -3.206 1.00 55.00 N ATOM 102 CA SER A 7 11.202 -5.074 -2.004 1.00 23.22 C ATOM 103 C SER A 7 11.489 -6.405 -1.314 1.00 53.35 C ATOM 104 O SER A 7 12.303 -6.477 -0.394 1.00 42.21 O ATOM 105 CB SER A 7 10.483 -4.131 -1.038 1.00 3.34 C ATOM 106 OG SER A 7 10.847 -4.401 0.305 1.00 61.41 O ATOM 0 H SER A 7 9.534 -5.787 -3.054 1.00 55.00 H new ATOM 0 HA SER A 7 12.151 -4.626 -2.300 1.00 23.22 H new ATOM 0 HB2 SER A 7 10.728 -3.098 -1.284 1.00 3.34 H new ATOM 0 HB3 SER A 7 9.405 -4.239 -1.154 1.00 3.34 H new ATOM 0 HG SER A 7 11.697 -4.888 0.322 1.00 61.41 H new ATOM 112 N ARG A 8 10.813 -7.456 -1.767 1.00 12.21 N ATOM 113 CA ARG A 8 10.993 -8.784 -1.194 1.00 32.22 C ATOM 114 C ARG A 8 12.453 -9.219 -1.278 1.00 20.25 C ATOM 115 O ARG A 8 12.960 -9.899 -0.386 1.00 24.14 O ATOM 116 CB ARG A 8 10.105 -9.799 -1.916 1.00 61.23 C ATOM 117 CG ARG A 8 10.628 -11.225 -1.847 1.00 4.53 C ATOM 118 CD ARG A 8 11.509 -11.554 -3.042 1.00 53.31 C ATOM 119 NE ARG A 8 10.768 -12.245 -4.094 1.00 33.45 N ATOM 120 CZ ARG A 8 10.446 -13.533 -4.040 1.00 74.02 C ATOM 121 NH1 ARG A 8 10.797 -14.265 -2.992 1.00 42.11 N ATOM 122 NH2 ARG A 8 9.770 -14.091 -5.037 1.00 12.14 N ATOM 0 H ARG A 8 10.136 -7.413 -2.529 1.00 12.21 H new ATOM 0 HA ARG A 8 10.704 -8.741 -0.144 1.00 32.22 H new ATOM 0 HB2 ARG A 8 9.105 -9.767 -1.483 1.00 61.23 H new ATOM 0 HB3 ARG A 8 10.010 -9.506 -2.962 1.00 61.23 H new ATOM 0 HG2 ARG A 8 11.196 -11.361 -0.927 1.00 4.53 H new ATOM 0 HG3 ARG A 8 9.789 -11.920 -1.810 1.00 4.53 H new ATOM 0 HD2 ARG A 8 11.935 -10.634 -3.443 1.00 53.31 H new ATOM 0 HD3 ARG A 8 12.343 -12.176 -2.717 1.00 53.31 H new ATOM 0 HE ARG A 8 10.482 -11.710 -4.914 1.00 33.45 H new ATOM 0 HH11 ARG A 8 11.316 -13.840 -2.224 1.00 42.11 H new ATOM 0 HH12 ARG A 8 10.548 -15.253 -2.954 1.00 42.11 H new ATOM 0 HH21 ARG A 8 9.498 -13.531 -5.845 1.00 12.14 H new ATOM 0 HH22 ARG A 8 9.523 -15.080 -4.995 1.00 12.14 H new ATOM 136 N TRP A 9 13.122 -8.823 -2.354 1.00 51.22 N ATOM 137 CA TRP A 9 14.524 -9.172 -2.555 1.00 33.35 C ATOM 138 C TRP A 9 15.423 -8.370 -1.621 1.00 45.33 C ATOM 139 O TRP A 9 16.631 -8.597 -1.560 1.00 71.42 O ATOM 140 CB TRP A 9 14.929 -8.928 -4.009 1.00 12.50 C ATOM 141 CG TRP A 9 13.823 -9.189 -4.986 1.00 34.22 C ATOM 142 CD1 TRP A 9 12.980 -8.266 -5.537 1.00 24.12 C ATOM 143 CD2 TRP A 9 13.438 -10.459 -5.525 1.00 11.40 C ATOM 144 NE1 TRP A 9 12.095 -8.885 -6.386 1.00 63.22 N ATOM 145 CE2 TRP A 9 12.356 -10.230 -6.397 1.00 54.02 C ATOM 146 CE3 TRP A 9 13.904 -11.765 -5.358 1.00 34.43 C ATOM 147 CZ2 TRP A 9 11.733 -11.260 -7.097 1.00 24.42 C ATOM 148 CZ3 TRP A 9 13.285 -12.787 -6.053 1.00 33.15 C ATOM 149 CH2 TRP A 9 12.210 -12.530 -6.914 1.00 33.11 C ATOM 0 H TRP A 9 12.717 -8.260 -3.101 1.00 51.22 H new ATOM 0 HA TRP A 9 14.646 -10.231 -2.326 1.00 33.35 H new ATOM 0 HB2 TRP A 9 15.263 -7.896 -4.117 1.00 12.50 H new ATOM 0 HB3 TRP A 9 15.778 -9.566 -4.254 1.00 12.50 H new ATOM 0 HD1 TRP A 9 13.006 -7.205 -5.335 1.00 24.12 H new ATOM 0 HE1 TRP A 9 11.362 -8.419 -6.921 1.00 63.22 H new ATOM 0 HE3 TRP A 9 14.733 -11.973 -4.698 1.00 34.43 H new ATOM 0 HZ2 TRP A 9 10.904 -11.064 -7.760 1.00 24.42 H new ATOM 0 HZ3 TRP A 9 13.636 -13.801 -5.930 1.00 33.15 H new ATOM 0 HH2 TRP A 9 11.748 -13.350 -7.444 1.00 33.11 H new ATOM 160 N GLY A 10 14.827 -7.429 -0.895 1.00 21.11 N ATOM 161 CA GLY A 10 15.591 -6.607 0.026 1.00 72.33 C ATOM 162 C GLY A 10 16.051 -7.379 1.247 1.00 51.24 C ATOM 163 O GLY A 10 17.246 -7.444 1.534 1.00 3.51 O ATOM 0 H GLY A 10 13.829 -7.221 -0.928 1.00 21.11 H new ATOM 0 HA2 GLY A 10 16.460 -6.199 -0.491 1.00 72.33 H new ATOM 0 HA3 GLY A 10 14.982 -5.760 0.343 1.00 72.33 H new ATOM 167 N ARG A 11 15.100 -7.964 1.968 1.00 43.02 N ATOM 168 CA ARG A 11 15.415 -8.732 3.166 1.00 35.34 C ATOM 169 C ARG A 11 15.716 -10.187 2.816 1.00 1.44 C ATOM 170 O ARG A 11 16.544 -10.832 3.460 1.00 70.13 O ATOM 171 CB ARG A 11 14.253 -8.666 4.160 1.00 51.14 C ATOM 172 CG ARG A 11 14.637 -9.071 5.573 1.00 35.04 C ATOM 173 CD ARG A 11 13.416 -9.466 6.390 1.00 1.44 C ATOM 174 NE ARG A 11 13.058 -10.868 6.197 1.00 71.12 N ATOM 175 CZ ARG A 11 12.083 -11.476 6.863 1.00 22.44 C ATOM 176 NH1 ARG A 11 11.373 -10.809 7.762 1.00 51.51 N ATOM 177 NH2 ARG A 11 11.817 -12.755 6.631 1.00 31.43 N ATOM 0 H ARG A 11 14.106 -7.921 1.743 1.00 43.02 H new ATOM 0 HA ARG A 11 16.302 -8.295 3.624 1.00 35.34 H new ATOM 0 HB2 ARG A 11 13.858 -7.650 4.177 1.00 51.14 H new ATOM 0 HB3 ARG A 11 13.450 -9.315 3.811 1.00 51.14 H new ATOM 0 HG2 ARG A 11 15.337 -9.906 5.536 1.00 35.04 H new ATOM 0 HG3 ARG A 11 15.152 -8.244 6.062 1.00 35.04 H new ATOM 0 HD2 ARG A 11 13.613 -9.284 7.447 1.00 1.44 H new ATOM 0 HD3 ARG A 11 12.573 -8.835 6.110 1.00 1.44 H new ATOM 0 HE ARG A 11 13.586 -11.410 5.513 1.00 71.12 H new ATOM 0 HH11 ARG A 11 11.575 -9.826 7.944 1.00 51.51 H new ATOM 0 HH12 ARG A 11 10.625 -11.279 8.272 1.00 51.51 H new ATOM 0 HH21 ARG A 11 12.362 -13.272 5.941 1.00 31.43 H new ATOM 0 HH22 ARG A 11 11.068 -13.221 7.143 1.00 31.43 H new ATOM 191 N PHE A 12 15.038 -10.696 1.793 1.00 24.32 N ATOM 192 CA PHE A 12 15.232 -12.075 1.358 1.00 5.44 C ATOM 193 C PHE A 12 16.688 -12.324 0.975 1.00 22.21 C ATOM 194 O PHE A 12 17.292 -13.313 1.394 1.00 74.25 O ATOM 195 CB PHE A 12 14.319 -12.391 0.172 1.00 45.21 C ATOM 196 CG PHE A 12 14.343 -13.837 -0.234 1.00 13.23 C ATOM 197 CD1 PHE A 12 14.061 -14.833 0.687 1.00 2.02 C ATOM 198 CD2 PHE A 12 14.647 -14.200 -1.536 1.00 14.21 C ATOM 199 CE1 PHE A 12 14.081 -16.165 0.317 1.00 4.42 C ATOM 200 CE2 PHE A 12 14.668 -15.530 -1.912 1.00 11.42 C ATOM 201 CZ PHE A 12 14.386 -16.513 -0.984 1.00 22.31 C ATOM 0 H PHE A 12 14.350 -10.175 1.250 1.00 24.32 H new ATOM 0 HA PHE A 12 14.976 -12.732 2.189 1.00 5.44 H new ATOM 0 HB2 PHE A 12 13.297 -12.110 0.426 1.00 45.21 H new ATOM 0 HB3 PHE A 12 14.616 -11.778 -0.679 1.00 45.21 H new ATOM 0 HD1 PHE A 12 13.823 -14.566 1.706 1.00 2.02 H new ATOM 0 HD2 PHE A 12 14.870 -13.435 -2.265 1.00 14.21 H new ATOM 0 HE1 PHE A 12 13.858 -16.932 1.044 1.00 4.42 H new ATOM 0 HE2 PHE A 12 14.905 -15.800 -2.931 1.00 11.42 H new ATOM 0 HZ PHE A 12 14.404 -17.553 -1.275 1.00 22.31 H new ATOM 211 N LEU A 13 17.246 -11.421 0.176 1.00 23.43 N ATOM 212 CA LEU A 13 18.631 -11.542 -0.265 1.00 65.51 C ATOM 213 C LEU A 13 19.571 -11.694 0.927 1.00 45.54 C ATOM 214 O LEU A 13 20.555 -12.432 0.865 1.00 21.55 O ATOM 215 CB LEU A 13 19.032 -10.321 -1.094 1.00 1.55 C ATOM 216 CG LEU A 13 18.658 -10.362 -2.576 1.00 30.45 C ATOM 217 CD1 LEU A 13 19.827 -10.866 -3.407 1.00 61.52 C ATOM 218 CD2 LEU A 13 17.431 -11.237 -2.791 1.00 43.44 C ATOM 0 H LEU A 13 16.761 -10.597 -0.180 1.00 23.43 H new ATOM 0 HA LEU A 13 18.712 -12.435 -0.884 1.00 65.51 H new ATOM 0 HB2 LEU A 13 18.573 -9.438 -0.649 1.00 1.55 H new ATOM 0 HB3 LEU A 13 20.112 -10.193 -1.016 1.00 1.55 H new ATOM 0 HG LEU A 13 18.419 -9.349 -2.900 1.00 30.45 H new ATOM 0 HD11 LEU A 13 19.543 -10.889 -4.459 1.00 61.52 H new ATOM 0 HD12 LEU A 13 20.680 -10.201 -3.276 1.00 61.52 H new ATOM 0 HD13 LEU A 13 20.097 -11.871 -3.083 1.00 61.52 H new ATOM 0 HD21 LEU A 13 17.178 -11.255 -3.851 1.00 43.44 H new ATOM 0 HD22 LEU A 13 17.643 -12.251 -2.451 1.00 43.44 H new ATOM 0 HD23 LEU A 13 16.592 -10.832 -2.225 1.00 43.44 H new ATOM 230 N LEU A 14 19.262 -10.991 2.011 1.00 53.25 N ATOM 231 CA LEU A 14 20.077 -11.048 3.219 1.00 65.24 C ATOM 232 C LEU A 14 20.156 -12.474 3.755 1.00 2.23 C ATOM 233 O LEU A 14 21.074 -12.817 4.499 1.00 5.54 O ATOM 234 CB LEU A 14 19.504 -10.119 4.290 1.00 52.13 C ATOM 235 CG LEU A 14 19.396 -8.642 3.909 1.00 52.11 C ATOM 236 CD1 LEU A 14 18.871 -7.826 5.080 1.00 53.22 C ATOM 237 CD2 LEU A 14 20.745 -8.110 3.448 1.00 0.11 C ATOM 0 H LEU A 14 18.452 -10.374 2.078 1.00 53.25 H new ATOM 0 HA LEU A 14 21.084 -10.719 2.964 1.00 65.24 H new ATOM 0 HB2 LEU A 14 18.511 -10.478 4.560 1.00 52.13 H new ATOM 0 HB3 LEU A 14 20.125 -10.199 5.182 1.00 52.13 H new ATOM 0 HG LEU A 14 18.690 -8.550 3.083 1.00 52.11 H new ATOM 0 HD11 LEU A 14 18.801 -6.778 4.790 1.00 53.22 H new ATOM 0 HD12 LEU A 14 17.884 -8.191 5.364 1.00 53.22 H new ATOM 0 HD13 LEU A 14 19.551 -7.924 5.926 1.00 53.22 H new ATOM 0 HD21 LEU A 14 20.649 -7.058 3.181 1.00 0.11 H new ATOM 0 HD22 LEU A 14 21.472 -8.215 4.253 1.00 0.11 H new ATOM 0 HD23 LEU A 14 21.082 -8.676 2.579 1.00 0.11 H new ATOM 249 N GLN A 15 19.189 -13.300 3.370 1.00 14.25 N ATOM 250 CA GLN A 15 19.150 -14.689 3.812 1.00 0.22 C ATOM 251 C GLN A 15 20.075 -15.556 2.964 1.00 13.30 C ATOM 252 O GLN A 15 20.324 -16.717 3.289 1.00 40.30 O ATOM 253 CB GLN A 15 17.720 -15.228 3.743 1.00 23.44 C ATOM 254 CG GLN A 15 16.725 -14.420 4.559 1.00 11.35 C ATOM 255 CD GLN A 15 15.395 -15.128 4.726 1.00 52.21 C ATOM 256 OE1 GLN A 15 14.642 -15.293 3.766 1.00 61.34 O ATOM 257 NE2 GLN A 15 15.098 -15.551 5.949 1.00 0.22 N ATOM 0 H GLN A 15 18.422 -13.032 2.753 1.00 14.25 H new ATOM 0 HA GLN A 15 19.495 -14.725 4.845 1.00 0.22 H new ATOM 0 HB2 GLN A 15 17.396 -15.243 2.702 1.00 23.44 H new ATOM 0 HB3 GLN A 15 17.712 -16.260 4.094 1.00 23.44 H new ATOM 0 HG2 GLN A 15 17.149 -14.215 5.542 1.00 11.35 H new ATOM 0 HG3 GLN A 15 16.561 -13.457 4.075 1.00 11.35 H new ATOM 0 HE21 GLN A 15 15.752 -15.393 6.716 1.00 0.22 H new ATOM 0 HE22 GLN A 15 14.216 -16.034 6.122 1.00 0.22 H new ATOM 266 N ARG A 16 20.580 -14.984 1.876 1.00 71.33 N ATOM 267 CA ARG A 16 21.476 -15.706 0.980 1.00 52.31 C ATOM 268 C ARG A 16 22.836 -15.019 0.903 1.00 63.02 C ATOM 269 O ARG A 16 23.820 -15.614 0.464 1.00 34.45 O ATOM 270 CB ARG A 16 20.863 -15.805 -0.418 1.00 53.31 C ATOM 271 CG ARG A 16 20.796 -14.474 -1.150 1.00 30.04 C ATOM 272 CD ARG A 16 20.613 -14.670 -2.646 1.00 41.35 C ATOM 273 NE ARG A 16 19.369 -15.368 -2.959 1.00 62.22 N ATOM 274 CZ ARG A 16 18.957 -15.616 -4.197 1.00 53.24 C ATOM 275 NH1 ARG A 16 19.686 -15.224 -5.233 1.00 74.23 N ATOM 276 NH2 ARG A 16 17.813 -16.257 -4.401 1.00 51.12 N ATOM 0 H ARG A 16 20.384 -14.024 1.594 1.00 71.33 H new ATOM 0 HA ARG A 16 21.617 -16.710 1.379 1.00 52.31 H new ATOM 0 HB2 ARG A 16 21.447 -16.508 -1.012 1.00 53.31 H new ATOM 0 HB3 ARG A 16 19.857 -16.216 -0.336 1.00 53.31 H new ATOM 0 HG2 ARG A 16 19.970 -13.882 -0.756 1.00 30.04 H new ATOM 0 HG3 ARG A 16 21.710 -13.909 -0.965 1.00 30.04 H new ATOM 0 HD2 ARG A 16 20.619 -13.699 -3.142 1.00 41.35 H new ATOM 0 HD3 ARG A 16 21.456 -15.236 -3.043 1.00 41.35 H new ATOM 0 HE ARG A 16 18.785 -15.682 -2.184 1.00 62.22 H new ATOM 0 HH11 ARG A 16 20.566 -14.731 -5.080 1.00 74.23 H new ATOM 0 HH12 ARG A 16 19.367 -15.416 -6.183 1.00 74.23 H new ATOM 0 HH21 ARG A 16 17.249 -16.560 -3.607 1.00 51.12 H new ATOM 0 HH22 ARG A 16 17.497 -16.447 -5.352 1.00 51.12 H new ATOM 290 N GLY A 17 22.884 -13.761 1.332 1.00 61.42 N ATOM 291 CA GLY A 17 24.128 -13.014 1.302 1.00 31.33 C ATOM 292 C GLY A 17 24.578 -12.582 2.684 1.00 55.01 C ATOM 293 O GLY A 17 25.745 -12.250 2.889 1.00 61.44 O ATOM 0 H GLY A 17 22.084 -13.246 1.700 1.00 61.42 H new ATOM 0 HA2 GLY A 17 24.905 -13.627 0.845 1.00 31.33 H new ATOM 0 HA3 GLY A 17 24.004 -12.133 0.672 1.00 31.33 H new ATOM 297 N SER A 18 23.648 -12.584 3.634 1.00 4.34 N ATOM 298 CA SER A 18 23.954 -12.183 5.003 1.00 60.32 C ATOM 299 C SER A 18 23.723 -13.339 5.971 1.00 22.25 C ATOM 300 O SER A 18 24.164 -13.298 7.120 1.00 65.31 O ATOM 301 CB SER A 18 23.096 -10.983 5.409 1.00 24.42 C ATOM 302 OG SER A 18 22.826 -10.149 4.296 1.00 23.20 O ATOM 0 H SER A 18 22.678 -12.858 3.481 1.00 4.34 H new ATOM 0 HA SER A 18 25.006 -11.900 5.047 1.00 60.32 H new ATOM 0 HB2 SER A 18 22.158 -11.332 5.842 1.00 24.42 H new ATOM 0 HB3 SER A 18 23.609 -10.410 6.181 1.00 24.42 H new ATOM 0 HG SER A 18 23.431 -9.378 4.310 1.00 23.20 H new ATOM 308 N TRP A 19 23.029 -14.368 5.499 1.00 31.25 N ATOM 309 CA TRP A 19 22.739 -15.536 6.323 1.00 34.42 C ATOM 310 C TRP A 19 23.353 -16.795 5.719 1.00 15.51 C ATOM 311 O TRP A 19 22.692 -17.528 4.983 1.00 62.50 O ATOM 312 CB TRP A 19 21.227 -15.715 6.477 1.00 3.30 C ATOM 313 CG TRP A 19 20.852 -16.787 7.455 1.00 42.12 C ATOM 314 CD1 TRP A 19 20.754 -18.126 7.205 1.00 53.11 C ATOM 315 CD2 TRP A 19 20.524 -16.609 8.837 1.00 72.40 C ATOM 316 NE1 TRP A 19 20.384 -18.792 8.349 1.00 52.43 N ATOM 317 CE2 TRP A 19 20.237 -17.884 9.364 1.00 3.11 C ATOM 318 CE3 TRP A 19 20.446 -15.499 9.681 1.00 12.51 C ATOM 319 CZ2 TRP A 19 19.878 -18.075 10.696 1.00 43.13 C ATOM 320 CZ3 TRP A 19 20.089 -15.690 11.002 1.00 10.34 C ATOM 321 CH2 TRP A 19 19.810 -16.970 11.500 1.00 54.45 C ATOM 0 H TRP A 19 22.657 -14.418 4.551 1.00 31.25 H new ATOM 0 HA TRP A 19 23.181 -15.374 7.306 1.00 34.42 H new ATOM 0 HB2 TRP A 19 20.787 -14.771 6.798 1.00 3.30 H new ATOM 0 HB3 TRP A 19 20.796 -15.953 5.505 1.00 3.30 H new ATOM 0 HD1 TRP A 19 20.940 -18.593 6.249 1.00 53.11 H new ATOM 0 HE1 TRP A 19 20.242 -19.799 8.429 1.00 52.43 H new ATOM 0 HE3 TRP A 19 20.661 -14.509 9.308 1.00 12.51 H new ATOM 0 HZ2 TRP A 19 19.661 -19.061 11.081 1.00 43.13 H new ATOM 0 HZ3 TRP A 19 20.024 -14.838 11.662 1.00 10.34 H new ATOM 0 HH2 TRP A 19 19.536 -17.086 12.538 1.00 54.45 H new