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 28:sc= 0.0228 USER MOD Single : A 7 SER OG : rot 16:sc= 0.528! USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 18 SER OG : rot -110:sc= -1.11 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 6.295 -4.548 -1.989 1.00 71.53 N ATOM 48 CA SER A 4 6.103 -5.985 -1.828 1.00 11.00 C ATOM 49 C SER A 4 6.761 -6.753 -2.970 1.00 44.32 C ATOM 50 O SER A 4 6.959 -7.966 -2.886 1.00 50.41 O ATOM 51 CB SER A 4 4.611 -6.318 -1.768 1.00 11.01 C ATOM 52 OG SER A 4 3.996 -5.704 -0.649 1.00 10.24 O ATOM 0 HA SER A 4 6.574 -6.286 -0.892 1.00 11.00 H new ATOM 0 HB2 SER A 4 4.123 -5.984 -2.684 1.00 11.01 H new ATOM 0 HB3 SER A 4 4.478 -7.398 -1.712 1.00 11.01 H new ATOM 0 HG SER A 4 4.487 -4.890 -0.412 1.00 10.24 H new ATOM 58 N LEU A 5 7.099 -6.038 -4.038 1.00 10.33 N ATOM 59 CA LEU A 5 7.736 -6.650 -5.199 1.00 33.04 C ATOM 60 C LEU A 5 9.077 -5.988 -5.497 1.00 0.25 C ATOM 61 O LEU A 5 10.085 -6.666 -5.693 1.00 64.22 O ATOM 62 CB LEU A 5 6.821 -6.547 -6.420 1.00 73.22 C ATOM 63 CG LEU A 5 6.013 -5.255 -6.547 1.00 32.23 C ATOM 64 CD1 LEU A 5 6.156 -4.671 -7.943 1.00 42.53 C ATOM 65 CD2 LEU A 5 4.548 -5.508 -6.220 1.00 41.02 C ATOM 0 H LEU A 5 6.942 -5.034 -4.124 1.00 10.33 H new ATOM 0 HA LEU A 5 7.914 -7.701 -4.973 1.00 33.04 H new ATOM 0 HB2 LEU A 5 7.431 -6.660 -7.316 1.00 73.22 H new ATOM 0 HB3 LEU A 5 6.126 -7.386 -6.400 1.00 73.22 H new ATOM 0 HG LEU A 5 6.405 -4.532 -5.831 1.00 32.23 H new ATOM 0 HD11 LEU A 5 5.574 -3.752 -8.014 1.00 42.53 H new ATOM 0 HD12 LEU A 5 7.205 -4.452 -8.140 1.00 42.53 H new ATOM 0 HD13 LEU A 5 5.791 -5.389 -8.677 1.00 42.53 H new ATOM 0 HD21 LEU A 5 3.988 -4.578 -6.315 1.00 41.02 H new ATOM 0 HD22 LEU A 5 4.143 -6.248 -6.911 1.00 41.02 H new ATOM 0 HD23 LEU A 5 4.462 -5.880 -5.199 1.00 41.02 H new ATOM 77 N ARG A 6 9.081 -4.659 -5.526 1.00 65.12 N ATOM 78 CA ARG A 6 10.299 -3.905 -5.799 1.00 21.11 C ATOM 79 C ARG A 6 11.214 -3.889 -4.577 1.00 55.34 C ATOM 80 O ARG A 6 12.329 -3.370 -4.631 1.00 74.12 O ATOM 81 CB ARG A 6 9.956 -2.473 -6.211 1.00 53.53 C ATOM 82 CG ARG A 6 10.733 -1.985 -7.423 1.00 52.31 C ATOM 83 CD ARG A 6 9.855 -1.932 -8.664 1.00 31.24 C ATOM 84 NE ARG A 6 10.205 -0.813 -9.535 1.00 31.52 N ATOM 85 CZ ARG A 6 9.758 -0.683 -10.779 1.00 63.30 C ATOM 86 NH1 ARG A 6 8.948 -1.597 -11.295 1.00 63.22 N ATOM 87 NH2 ARG A 6 10.122 0.363 -11.510 1.00 14.24 N ATOM 0 H ARG A 6 8.255 -4.083 -5.364 1.00 65.12 H new ATOM 0 HA ARG A 6 10.824 -4.396 -6.619 1.00 21.11 H new ATOM 0 HB2 ARG A 6 8.889 -2.411 -6.425 1.00 53.53 H new ATOM 0 HB3 ARG A 6 10.152 -1.806 -5.372 1.00 53.53 H new ATOM 0 HG2 ARG A 6 11.139 -0.994 -7.221 1.00 52.31 H new ATOM 0 HG3 ARG A 6 11.580 -2.646 -7.604 1.00 52.31 H new ATOM 0 HD2 ARG A 6 9.953 -2.866 -9.217 1.00 31.24 H new ATOM 0 HD3 ARG A 6 8.810 -1.846 -8.365 1.00 31.24 H new ATOM 0 HE ARG A 6 10.826 -0.092 -9.168 1.00 31.52 H new ATOM 0 HH11 ARG A 6 8.666 -2.403 -10.736 1.00 63.22 H new ATOM 0 HH12 ARG A 6 8.606 -1.494 -12.251 1.00 63.22 H new ATOM 0 HH21 ARG A 6 10.746 1.068 -11.117 1.00 14.24 H new ATOM 0 HH22 ARG A 6 9.778 0.462 -12.465 1.00 14.24 H new ATOM 101 N SER A 7 10.733 -4.459 -3.477 1.00 61.53 N ATOM 102 CA SER A 7 11.505 -4.507 -2.241 1.00 41.21 C ATOM 103 C SER A 7 11.628 -5.940 -1.732 1.00 0.32 C ATOM 104 O SER A 7 12.396 -6.219 -0.811 1.00 60.01 O ATOM 105 CB SER A 7 10.851 -3.628 -1.173 1.00 25.12 C ATOM 106 OG SER A 7 11.135 -4.112 0.129 1.00 51.33 O ATOM 0 H SER A 7 9.812 -4.894 -3.416 1.00 61.53 H new ATOM 0 HA SER A 7 12.505 -4.128 -2.451 1.00 41.21 H new ATOM 0 HB2 SER A 7 11.211 -2.604 -1.270 1.00 25.12 H new ATOM 0 HB3 SER A 7 9.772 -3.603 -1.328 1.00 25.12 H new ATOM 0 HG SER A 7 11.880 -4.747 0.087 1.00 51.33 H new ATOM 112 N ARG A 8 10.865 -6.844 -2.338 1.00 5.21 N ATOM 113 CA ARG A 8 10.887 -8.248 -1.946 1.00 1.21 C ATOM 114 C ARG A 8 12.297 -8.821 -2.055 1.00 71.24 C ATOM 115 O ARG A 8 12.700 -9.662 -1.251 1.00 52.24 O ATOM 116 CB ARG A 8 9.926 -9.058 -2.818 1.00 44.25 C ATOM 117 CG ARG A 8 10.287 -10.531 -2.916 1.00 23.11 C ATOM 118 CD ARG A 8 11.108 -10.822 -4.162 1.00 65.22 C ATOM 119 NE ARG A 8 11.727 -12.144 -4.113 1.00 64.24 N ATOM 120 CZ ARG A 8 11.086 -13.267 -4.416 1.00 62.42 C ATOM 121 NH1 ARG A 8 9.814 -13.229 -4.788 1.00 41.10 N ATOM 122 NH2 ARG A 8 11.718 -14.432 -4.348 1.00 33.41 N ATOM 0 H ARG A 8 10.224 -6.629 -3.102 1.00 5.21 H new ATOM 0 HA ARG A 8 10.566 -8.314 -0.906 1.00 1.21 H new ATOM 0 HB2 ARG A 8 8.918 -8.966 -2.415 1.00 44.25 H new ATOM 0 HB3 ARG A 8 9.909 -8.629 -3.820 1.00 44.25 H new ATOM 0 HG2 ARG A 8 10.849 -10.828 -2.031 1.00 23.11 H new ATOM 0 HG3 ARG A 8 9.376 -11.130 -2.931 1.00 23.11 H new ATOM 0 HD2 ARG A 8 10.468 -10.754 -5.042 1.00 65.22 H new ATOM 0 HD3 ARG A 8 11.883 -10.063 -4.271 1.00 65.22 H new ATOM 0 HE ARG A 8 12.705 -12.208 -3.831 1.00 64.24 H new ATOM 0 HH11 ARG A 8 9.325 -12.336 -4.842 1.00 41.10 H new ATOM 0 HH12 ARG A 8 9.324 -14.093 -5.020 1.00 41.10 H new ATOM 0 HH21 ARG A 8 12.697 -14.465 -4.063 1.00 33.41 H new ATOM 0 HH22 ARG A 8 11.225 -15.294 -4.581 1.00 33.41 H new ATOM 136 N TRP A 9 13.041 -8.361 -3.055 1.00 33.41 N ATOM 137 CA TRP A 9 14.405 -8.829 -3.270 1.00 24.12 C ATOM 138 C TRP A 9 15.356 -8.223 -2.244 1.00 5.21 C ATOM 139 O TRP A 9 16.542 -8.550 -2.213 1.00 41.13 O ATOM 140 CB TRP A 9 14.870 -8.478 -4.684 1.00 71.12 C ATOM 141 CG TRP A 9 13.767 -8.516 -5.698 1.00 71.03 C ATOM 142 CD1 TRP A 9 13.035 -7.457 -6.153 1.00 40.51 C ATOM 143 CD2 TRP A 9 13.270 -9.672 -6.381 1.00 61.22 C ATOM 144 NE1 TRP A 9 12.113 -7.884 -7.078 1.00 20.52 N ATOM 145 CE2 TRP A 9 12.238 -9.239 -7.236 1.00 75.30 C ATOM 146 CE3 TRP A 9 13.598 -11.030 -6.355 1.00 63.25 C ATOM 147 CZ2 TRP A 9 11.532 -10.117 -8.055 1.00 22.44 C ATOM 148 CZ3 TRP A 9 12.897 -11.900 -7.168 1.00 60.43 C ATOM 149 CH2 TRP A 9 11.874 -11.442 -8.009 1.00 43.51 C ATOM 0 H TRP A 9 12.723 -7.665 -3.729 1.00 33.41 H new ATOM 0 HA TRP A 9 14.414 -9.912 -3.151 1.00 24.12 H new ATOM 0 HB2 TRP A 9 15.313 -7.482 -4.676 1.00 71.12 H new ATOM 0 HB3 TRP A 9 15.654 -9.173 -4.984 1.00 71.12 H new ATOM 0 HD1 TRP A 9 13.162 -6.433 -5.833 1.00 40.51 H new ATOM 0 HE1 TRP A 9 11.444 -7.289 -7.567 1.00 20.52 H new ATOM 0 HE3 TRP A 9 14.385 -11.393 -5.711 1.00 63.25 H new ATOM 0 HZ2 TRP A 9 10.743 -9.765 -8.703 1.00 22.44 H new ATOM 0 HZ3 TRP A 9 13.142 -12.952 -7.155 1.00 60.43 H new ATOM 0 HH2 TRP A 9 11.345 -12.148 -8.633 1.00 43.51 H new ATOM 160 N GLY A 10 14.829 -7.337 -1.404 1.00 75.22 N ATOM 161 CA GLY A 10 15.645 -6.700 -0.388 1.00 45.32 C ATOM 162 C GLY A 10 16.024 -7.649 0.731 1.00 65.21 C ATOM 163 O GLY A 10 17.207 -7.881 0.984 1.00 51.50 O ATOM 0 H GLY A 10 13.850 -7.049 -1.410 1.00 75.22 H new ATOM 0 HA2 GLY A 10 16.551 -6.306 -0.849 1.00 45.32 H new ATOM 0 HA3 GLY A 10 15.104 -5.850 0.028 1.00 45.32 H new ATOM 167 N ARG A 11 15.019 -8.199 1.404 1.00 22.30 N ATOM 168 CA ARG A 11 15.253 -9.127 2.504 1.00 3.44 C ATOM 169 C ARG A 11 15.428 -10.551 1.987 1.00 71.41 C ATOM 170 O ARG A 11 16.198 -11.335 2.543 1.00 42.25 O ATOM 171 CB ARG A 11 14.093 -9.073 3.500 1.00 3.13 C ATOM 172 CG ARG A 11 14.422 -9.687 4.851 1.00 13.45 C ATOM 173 CD ARG A 11 13.174 -10.215 5.541 1.00 12.25 C ATOM 174 NE ARG A 11 12.298 -9.136 5.990 1.00 52.33 N ATOM 175 CZ ARG A 11 11.346 -9.293 6.903 1.00 2.00 C ATOM 176 NH1 ARG A 11 11.149 -10.479 7.463 1.00 42.34 N ATOM 177 NH2 ARG A 11 10.590 -8.263 7.259 1.00 55.42 N ATOM 0 H ARG A 11 14.035 -8.018 1.207 1.00 22.30 H new ATOM 0 HA ARG A 11 16.171 -8.828 3.009 1.00 3.44 H new ATOM 0 HB2 ARG A 11 13.797 -8.034 3.645 1.00 3.13 H new ATOM 0 HB3 ARG A 11 13.235 -9.592 3.074 1.00 3.13 H new ATOM 0 HG2 ARG A 11 15.137 -10.499 4.719 1.00 13.45 H new ATOM 0 HG3 ARG A 11 14.901 -8.940 5.484 1.00 13.45 H new ATOM 0 HD2 ARG A 11 12.628 -10.864 4.856 1.00 12.25 H new ATOM 0 HD3 ARG A 11 13.464 -10.826 6.396 1.00 12.25 H new ATOM 0 HE ARG A 11 12.424 -8.211 5.580 1.00 52.33 H new ATOM 0 HH11 ARG A 11 11.729 -11.273 7.193 1.00 42.34 H new ATOM 0 HH12 ARG A 11 10.417 -10.597 8.164 1.00 42.34 H new ATOM 0 HH21 ARG A 11 10.739 -7.349 6.832 1.00 55.42 H new ATOM 0 HH22 ARG A 11 9.859 -8.385 7.960 1.00 55.42 H new ATOM 191 N PHE A 12 14.707 -10.880 0.920 1.00 62.30 N ATOM 192 CA PHE A 12 14.781 -12.211 0.328 1.00 20.12 C ATOM 193 C PHE A 12 16.213 -12.547 -0.077 1.00 61.33 C ATOM 194 O PHE A 12 16.723 -13.624 0.236 1.00 73.12 O ATOM 195 CB PHE A 12 13.859 -12.303 -0.890 1.00 4.43 C ATOM 196 CG PHE A 12 13.738 -13.692 -1.446 1.00 71.34 C ATOM 197 CD1 PHE A 12 14.727 -14.214 -2.265 1.00 1.04 C ATOM 198 CD2 PHE A 12 12.635 -14.477 -1.151 1.00 71.23 C ATOM 199 CE1 PHE A 12 14.617 -15.492 -2.779 1.00 22.13 C ATOM 200 CE2 PHE A 12 12.520 -15.756 -1.662 1.00 72.32 C ATOM 201 CZ PHE A 12 13.513 -16.265 -2.476 1.00 51.32 C ATOM 0 H PHE A 12 14.065 -10.243 0.448 1.00 62.30 H new ATOM 0 HA PHE A 12 14.455 -12.933 1.077 1.00 20.12 H new ATOM 0 HB2 PHE A 12 12.868 -11.943 -0.613 1.00 4.43 H new ATOM 0 HB3 PHE A 12 14.233 -11.639 -1.670 1.00 4.43 H new ATOM 0 HD1 PHE A 12 15.593 -13.615 -2.504 1.00 1.04 H new ATOM 0 HD2 PHE A 12 11.856 -14.085 -0.514 1.00 71.23 H new ATOM 0 HE1 PHE A 12 15.394 -15.886 -3.417 1.00 22.13 H new ATOM 0 HE2 PHE A 12 11.654 -16.357 -1.425 1.00 72.32 H new ATOM 0 HZ PHE A 12 13.427 -17.265 -2.875 1.00 51.32 H new ATOM 211 N LEU A 13 16.857 -11.619 -0.776 1.00 40.01 N ATOM 212 CA LEU A 13 18.231 -11.816 -1.226 1.00 12.41 C ATOM 213 C LEU A 13 19.141 -12.174 -0.056 1.00 31.44 C ATOM 214 O LEU A 13 20.052 -12.992 -0.192 1.00 20.03 O ATOM 215 CB LEU A 13 18.747 -10.554 -1.920 1.00 14.44 C ATOM 216 CG LEU A 13 18.385 -10.405 -3.398 1.00 24.00 C ATOM 217 CD1 LEU A 13 19.513 -10.922 -4.278 1.00 3.44 C ATOM 218 CD2 LEU A 13 17.088 -11.138 -3.706 1.00 52.11 C ATOM 0 H LEU A 13 16.450 -10.723 -1.044 1.00 40.01 H new ATOM 0 HA LEU A 13 18.240 -12.643 -1.936 1.00 12.41 H new ATOM 0 HB2 LEU A 13 18.364 -9.686 -1.383 1.00 14.44 H new ATOM 0 HB3 LEU A 13 19.833 -10.531 -1.828 1.00 14.44 H new ATOM 0 HG LEU A 13 18.240 -9.346 -3.612 1.00 24.00 H new ATOM 0 HD11 LEU A 13 19.238 -10.808 -5.327 1.00 3.44 H new ATOM 0 HD12 LEU A 13 20.421 -10.353 -4.077 1.00 3.44 H new ATOM 0 HD13 LEU A 13 19.690 -11.976 -4.062 1.00 3.44 H new ATOM 0 HD21 LEU A 13 16.846 -11.021 -4.762 1.00 52.11 H new ATOM 0 HD22 LEU A 13 17.205 -12.197 -3.476 1.00 52.11 H new ATOM 0 HD23 LEU A 13 16.282 -10.722 -3.101 1.00 52.11 H new ATOM 230 N LEU A 14 18.887 -11.560 1.094 1.00 1.24 N ATOM 231 CA LEU A 14 19.682 -11.816 2.291 1.00 40.15 C ATOM 232 C LEU A 14 19.624 -13.290 2.678 1.00 72.13 C ATOM 233 O LEU A 14 20.499 -13.791 3.383 1.00 11.34 O ATOM 234 CB LEU A 14 19.186 -10.952 3.451 1.00 33.03 C ATOM 235 CG LEU A 14 19.205 -9.441 3.219 1.00 2.34 C ATOM 236 CD1 LEU A 14 18.707 -8.705 4.454 1.00 44.14 C ATOM 237 CD2 LEU A 14 20.606 -8.976 2.848 1.00 70.20 C ATOM 0 H LEU A 14 18.137 -10.881 1.224 1.00 1.24 H new ATOM 0 HA LEU A 14 20.718 -11.558 2.071 1.00 40.15 H new ATOM 0 HB2 LEU A 14 18.165 -11.250 3.689 1.00 33.03 H new ATOM 0 HB3 LEU A 14 19.795 -11.172 4.328 1.00 33.03 H new ATOM 0 HG LEU A 14 18.536 -9.212 2.390 1.00 2.34 H new ATOM 0 HD11 LEU A 14 18.728 -7.631 4.270 1.00 44.14 H new ATOM 0 HD12 LEU A 14 17.686 -9.016 4.676 1.00 44.14 H new ATOM 0 HD13 LEU A 14 19.350 -8.940 5.302 1.00 44.14 H new ATOM 0 HD21 LEU A 14 20.601 -7.898 2.687 1.00 70.20 H new ATOM 0 HD22 LEU A 14 21.296 -9.218 3.656 1.00 70.20 H new ATOM 0 HD23 LEU A 14 20.926 -9.478 1.935 1.00 70.20 H new ATOM 249 N GLN A 15 18.588 -13.979 2.209 1.00 24.31 N ATOM 250 CA GLN A 15 18.418 -15.397 2.506 1.00 53.34 C ATOM 251 C GLN A 15 19.268 -16.254 1.574 1.00 40.11 C ATOM 252 O GLN A 15 19.406 -17.460 1.778 1.00 62.11 O ATOM 253 CB GLN A 15 16.945 -15.792 2.380 1.00 44.03 C ATOM 254 CG GLN A 15 16.018 -14.971 3.261 1.00 54.13 C ATOM 255 CD GLN A 15 14.592 -15.486 3.247 1.00 61.51 C ATOM 256 OE1 GLN A 15 14.204 -16.248 2.361 1.00 73.22 O ATOM 257 NE2 GLN A 15 13.803 -15.073 4.232 1.00 62.02 N ATOM 0 H GLN A 15 17.855 -13.579 1.623 1.00 24.31 H new ATOM 0 HA GLN A 15 18.748 -15.571 3.530 1.00 53.34 H new ATOM 0 HB2 GLN A 15 16.636 -15.683 1.340 1.00 44.03 H new ATOM 0 HB3 GLN A 15 16.837 -16.846 2.636 1.00 44.03 H new ATOM 0 HG2 GLN A 15 16.393 -14.980 4.284 1.00 54.13 H new ATOM 0 HG3 GLN A 15 16.029 -13.934 2.926 1.00 54.13 H new ATOM 0 HE21 GLN A 15 14.166 -14.441 4.946 1.00 62.02 H new ATOM 0 HE22 GLN A 15 12.834 -15.388 4.275 1.00 62.02 H new ATOM 266 N ARG A 16 19.835 -15.623 0.551 1.00 64.32 N ATOM 267 CA ARG A 16 20.671 -16.329 -0.413 1.00 51.13 C ATOM 268 C ARG A 16 22.089 -15.766 -0.418 1.00 62.02 C ATOM 269 O ARG A 16 23.019 -16.402 -0.914 1.00 15.31 O ATOM 270 CB ARG A 16 20.066 -16.228 -1.815 1.00 11.12 C ATOM 271 CG ARG A 16 20.128 -14.829 -2.406 1.00 13.15 C ATOM 272 CD ARG A 16 19.945 -14.853 -3.915 1.00 62.00 C ATOM 273 NE ARG A 16 21.130 -15.361 -4.601 1.00 71.05 N ATOM 274 CZ ARG A 16 22.269 -14.684 -4.700 1.00 73.35 C ATOM 275 NH1 ARG A 16 22.376 -13.479 -4.160 1.00 4.44 N ATOM 276 NH2 ARG A 16 23.303 -15.214 -5.341 1.00 40.11 N ATOM 0 H ARG A 16 19.731 -14.625 0.368 1.00 64.32 H new ATOM 0 HA ARG A 16 20.716 -17.377 -0.118 1.00 51.13 H new ATOM 0 HB2 ARG A 16 20.590 -16.917 -2.478 1.00 11.12 H new ATOM 0 HB3 ARG A 16 19.026 -16.551 -1.777 1.00 11.12 H new ATOM 0 HG2 ARG A 16 19.355 -14.208 -1.955 1.00 13.15 H new ATOM 0 HG3 ARG A 16 21.087 -14.372 -2.162 1.00 13.15 H new ATOM 0 HD2 ARG A 16 19.086 -15.475 -4.166 1.00 62.00 H new ATOM 0 HD3 ARG A 16 19.724 -13.846 -4.270 1.00 62.00 H new ATOM 0 HE ARG A 16 21.081 -16.286 -5.027 1.00 71.05 H new ATOM 0 HH11 ARG A 16 21.583 -13.069 -3.667 1.00 4.44 H new ATOM 0 HH12 ARG A 16 23.251 -12.961 -4.237 1.00 4.44 H new ATOM 0 HH21 ARG A 16 23.224 -16.141 -5.758 1.00 40.11 H new ATOM 0 HH22 ARG A 16 24.177 -14.694 -5.417 1.00 40.11 H new ATOM 290 N GLY A 17 22.247 -14.568 0.137 1.00 22.32 N ATOM 291 CA GLY A 17 23.554 -13.940 0.186 1.00 43.33 C ATOM 292 C GLY A 17 24.027 -13.695 1.605 1.00 45.53 C ATOM 293 O GLY A 17 25.218 -13.495 1.843 1.00 25.35 O ATOM 0 H GLY A 17 21.493 -14.022 0.553 1.00 22.32 H new ATOM 0 HA2 GLY A 17 24.277 -14.572 -0.331 1.00 43.33 H new ATOM 0 HA3 GLY A 17 23.518 -12.992 -0.351 1.00 43.33 H new ATOM 297 N SER A 18 23.092 -13.707 2.549 1.00 23.43 N ATOM 298 CA SER A 18 23.419 -13.479 3.952 1.00 64.21 C ATOM 299 C SER A 18 23.075 -14.703 4.796 1.00 1.50 C ATOM 300 O SER A 18 23.508 -14.821 5.942 1.00 10.23 O ATOM 301 CB SER A 18 22.670 -12.254 4.479 1.00 30.14 C ATOM 302 OG SER A 18 22.488 -11.289 3.458 1.00 2.42 O ATOM 0 H SER A 18 22.102 -13.872 2.368 1.00 23.43 H new ATOM 0 HA SER A 18 24.492 -13.299 4.025 1.00 64.21 H new ATOM 0 HB2 SER A 18 21.700 -12.558 4.873 1.00 30.14 H new ATOM 0 HB3 SER A 18 23.226 -11.812 5.306 1.00 30.14 H new ATOM 0 HG SER A 18 23.050 -10.508 3.642 1.00 2.42 H new ATOM 308 N TRP A 19 22.294 -15.609 4.221 1.00 72.25 N ATOM 309 CA TRP A 19 21.890 -16.824 4.919 1.00 25.33 C ATOM 310 C TRP A 19 22.399 -18.064 4.192 1.00 34.42 C ATOM 311 O TRP A 19 21.689 -18.652 3.375 1.00 63.03 O ATOM 312 CB TRP A 19 20.367 -16.882 5.048 1.00 44.51 C ATOM 313 CG TRP A 19 19.885 -18.019 5.897 1.00 43.13 C ATOM 314 CD1 TRP A 19 19.677 -19.308 5.498 1.00 71.32 C ATOM 315 CD2 TRP A 19 19.550 -17.968 7.288 1.00 52.14 C ATOM 316 NE1 TRP A 19 19.232 -20.062 6.557 1.00 10.01 N ATOM 317 CE2 TRP A 19 19.146 -19.263 7.667 1.00 65.24 C ATOM 318 CE3 TRP A 19 19.553 -16.955 8.250 1.00 12.12 C ATOM 319 CZ2 TRP A 19 18.750 -19.569 8.966 1.00 52.32 C ATOM 320 CZ3 TRP A 19 19.159 -17.260 9.539 1.00 15.41 C ATOM 321 CH2 TRP A 19 18.762 -18.558 9.888 1.00 42.42 C ATOM 0 H TRP A 19 21.927 -15.526 3.273 1.00 72.25 H new ATOM 0 HA TRP A 19 22.330 -16.803 5.916 1.00 25.33 H new ATOM 0 HB2 TRP A 19 20.010 -15.944 5.473 1.00 44.51 H new ATOM 0 HB3 TRP A 19 19.929 -16.969 4.054 1.00 44.51 H new ATOM 0 HD1 TRP A 19 19.838 -19.680 4.497 1.00 71.32 H new ATOM 0 HE1 TRP A 19 19.003 -21.055 6.523 1.00 10.01 H new ATOM 0 HE3 TRP A 19 19.858 -15.952 7.991 1.00 12.12 H new ATOM 0 HZ2 TRP A 19 18.444 -20.569 9.236 1.00 52.32 H new ATOM 0 HZ3 TRP A 19 19.157 -16.484 10.291 1.00 15.41 H new ATOM 0 HH2 TRP A 19 18.460 -18.764 10.904 1.00 42.42 H new