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= 0.0354 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.000118 K(o=-0.00012,f=-1.4!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.769 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 6.167 -5.506 -1.850 1.00 1.13 N ATOM 48 CA SER A 4 6.233 -6.892 -1.401 1.00 1.33 C ATOM 49 C SER A 4 7.010 -7.749 -2.396 1.00 14.23 C ATOM 50 O SER A 4 7.421 -8.867 -2.082 1.00 55.21 O ATOM 51 CB SER A 4 4.824 -7.457 -1.214 1.00 72.21 C ATOM 52 OG SER A 4 4.115 -6.742 -0.217 1.00 24.24 O ATOM 0 HA SER A 4 6.755 -6.914 -0.444 1.00 1.33 H new ATOM 0 HB2 SER A 4 4.281 -7.407 -2.158 1.00 72.21 H new ATOM 0 HB3 SER A 4 4.885 -8.509 -0.937 1.00 72.21 H new ATOM 0 HG SER A 4 4.328 -5.788 -0.285 1.00 24.24 H new ATOM 58 N LEU A 5 7.207 -7.217 -3.597 1.00 0.11 N ATOM 59 CA LEU A 5 7.934 -7.932 -4.640 1.00 44.20 C ATOM 60 C LEU A 5 9.162 -7.144 -5.085 1.00 42.14 C ATOM 61 O LEU A 5 10.258 -7.694 -5.198 1.00 32.04 O ATOM 62 CB LEU A 5 7.020 -8.194 -5.838 1.00 64.13 C ATOM 63 CG LEU A 5 6.279 -6.978 -6.396 1.00 30.53 C ATOM 64 CD1 LEU A 5 7.009 -6.417 -7.606 1.00 11.43 C ATOM 65 CD2 LEU A 5 4.847 -7.347 -6.758 1.00 5.34 C ATOM 0 H LEU A 5 6.874 -6.293 -3.873 1.00 0.11 H new ATOM 0 HA LEU A 5 8.266 -8.885 -4.229 1.00 44.20 H new ATOM 0 HB2 LEU A 5 7.619 -8.628 -6.638 1.00 64.13 H new ATOM 0 HB3 LEU A 5 6.282 -8.943 -5.550 1.00 64.13 H new ATOM 0 HG LEU A 5 6.251 -6.208 -5.625 1.00 30.53 H new ATOM 0 HD11 LEU A 5 6.467 -5.552 -7.989 1.00 11.43 H new ATOM 0 HD12 LEU A 5 8.015 -6.115 -7.316 1.00 11.43 H new ATOM 0 HD13 LEU A 5 7.069 -7.181 -8.381 1.00 11.43 H new ATOM 0 HD21 LEU A 5 4.334 -6.470 -7.153 1.00 5.34 H new ATOM 0 HD22 LEU A 5 4.854 -8.134 -7.512 1.00 5.34 H new ATOM 0 HD23 LEU A 5 4.326 -7.701 -5.868 1.00 5.34 H new ATOM 77 N ARG A 6 8.972 -5.853 -5.336 1.00 14.33 N ATOM 78 CA ARG A 6 10.064 -4.989 -5.768 1.00 13.24 C ATOM 79 C ARG A 6 10.969 -4.629 -4.593 1.00 42.13 C ATOM 80 O ARG A 6 11.992 -3.967 -4.766 1.00 3.44 O ATOM 81 CB ARG A 6 9.511 -3.714 -6.409 1.00 23.43 C ATOM 82 CG ARG A 6 9.553 -3.730 -7.928 1.00 13.30 C ATOM 83 CD ARG A 6 10.981 -3.684 -8.447 1.00 3.52 C ATOM 84 NE ARG A 6 11.034 -3.677 -9.906 1.00 73.33 N ATOM 85 CZ ARG A 6 12.094 -3.283 -10.602 1.00 25.20 C ATOM 86 NH1 ARG A 6 13.185 -2.866 -9.974 1.00 42.24 N ATOM 87 NH2 ARG A 6 12.066 -3.307 -11.928 1.00 54.54 N ATOM 0 H ARG A 6 8.072 -5.382 -5.248 1.00 14.33 H new ATOM 0 HA ARG A 6 10.654 -5.532 -6.506 1.00 13.24 H new ATOM 0 HB2 ARG A 6 8.481 -3.571 -6.084 1.00 23.43 H new ATOM 0 HB3 ARG A 6 10.081 -2.858 -6.047 1.00 23.43 H new ATOM 0 HG2 ARG A 6 9.060 -4.629 -8.297 1.00 13.30 H new ATOM 0 HG3 ARG A 6 8.996 -2.878 -8.317 1.00 13.30 H new ATOM 0 HD2 ARG A 6 11.478 -2.793 -8.062 1.00 3.52 H new ATOM 0 HD3 ARG A 6 11.532 -4.545 -8.069 1.00 3.52 H new ATOM 0 HE ARG A 6 10.211 -3.992 -10.419 1.00 73.33 H new ATOM 0 HH11 ARG A 6 13.211 -2.848 -8.954 1.00 42.24 H new ATOM 0 HH12 ARG A 6 13.998 -2.564 -10.510 1.00 42.24 H new ATOM 0 HH21 ARG A 6 11.229 -3.628 -12.415 1.00 54.54 H new ATOM 0 HH22 ARG A 6 12.881 -3.004 -12.461 1.00 54.54 H new ATOM 101 N SER A 7 10.585 -5.070 -3.400 1.00 11.44 N ATOM 102 CA SER A 7 11.359 -4.790 -2.196 1.00 63.40 C ATOM 103 C SER A 7 11.703 -6.082 -1.459 1.00 51.44 C ATOM 104 O SER A 7 12.510 -6.083 -0.530 1.00 2.10 O ATOM 105 CB SER A 7 10.582 -3.853 -1.270 1.00 1.01 C ATOM 106 OG SER A 7 11.328 -2.682 -0.987 1.00 2.13 O ATOM 0 H SER A 7 9.743 -5.623 -3.241 1.00 11.44 H new ATOM 0 HA SER A 7 12.288 -4.304 -2.496 1.00 63.40 H new ATOM 0 HB2 SER A 7 9.634 -3.581 -1.735 1.00 1.01 H new ATOM 0 HB3 SER A 7 10.344 -4.370 -0.340 1.00 1.01 H new ATOM 0 HG SER A 7 10.809 -2.099 -0.395 1.00 2.13 H new ATOM 112 N ARG A 8 11.084 -7.179 -1.882 1.00 32.11 N ATOM 113 CA ARG A 8 11.322 -8.477 -1.262 1.00 62.25 C ATOM 114 C ARG A 8 12.802 -8.843 -1.319 1.00 64.15 C ATOM 115 O ARG A 8 13.333 -9.467 -0.401 1.00 4.14 O ATOM 116 CB ARG A 8 10.492 -9.558 -1.957 1.00 54.22 C ATOM 117 CG ARG A 8 11.082 -10.953 -1.834 1.00 41.12 C ATOM 118 CD ARG A 8 11.989 -11.280 -3.010 1.00 51.34 C ATOM 119 NE ARG A 8 11.292 -12.040 -4.044 1.00 71.22 N ATOM 120 CZ ARG A 8 11.016 -13.336 -3.943 1.00 54.40 C ATOM 121 NH1 ARG A 8 11.375 -14.011 -2.860 1.00 40.11 N ATOM 122 NH2 ARG A 8 10.378 -13.958 -4.926 1.00 50.03 N ATOM 0 H ARG A 8 10.414 -7.195 -2.651 1.00 32.11 H new ATOM 0 HA ARG A 8 11.021 -8.413 -0.216 1.00 62.25 H new ATOM 0 HB2 ARG A 8 9.487 -9.559 -1.535 1.00 54.22 H new ATOM 0 HB3 ARG A 8 10.394 -9.306 -3.013 1.00 54.22 H new ATOM 0 HG2 ARG A 8 11.647 -11.030 -0.905 1.00 41.12 H new ATOM 0 HG3 ARG A 8 10.277 -11.686 -1.779 1.00 41.12 H new ATOM 0 HD2 ARG A 8 12.375 -10.355 -3.438 1.00 51.34 H new ATOM 0 HD3 ARG A 8 12.848 -11.851 -2.657 1.00 51.34 H new ATOM 0 HE ARG A 8 11.001 -11.549 -4.890 1.00 71.22 H new ATOM 0 HH11 ARG A 8 11.864 -13.536 -2.102 1.00 40.11 H new ATOM 0 HH12 ARG A 8 11.162 -15.006 -2.785 1.00 40.11 H new ATOM 0 HH21 ARG A 8 10.099 -13.441 -5.760 1.00 50.03 H new ATOM 0 HH22 ARG A 8 10.167 -14.953 -4.848 1.00 50.03 H new ATOM 136 N TRP A 9 13.462 -8.451 -2.404 1.00 33.53 N ATOM 137 CA TRP A 9 14.881 -8.739 -2.581 1.00 13.14 C ATOM 138 C TRP A 9 15.732 -7.859 -1.672 1.00 32.25 C ATOM 139 O TRP A 9 16.950 -8.017 -1.602 1.00 72.22 O ATOM 140 CB TRP A 9 15.287 -8.529 -4.040 1.00 54.42 C ATOM 141 CG TRP A 9 14.205 -8.884 -5.015 1.00 32.22 C ATOM 142 CD1 TRP A 9 13.321 -8.028 -5.607 1.00 11.35 C ATOM 143 CD2 TRP A 9 13.892 -10.191 -5.509 1.00 21.14 C ATOM 144 NE1 TRP A 9 12.477 -8.724 -6.439 1.00 3.44 N ATOM 145 CE2 TRP A 9 12.808 -10.052 -6.397 1.00 33.31 C ATOM 146 CE3 TRP A 9 14.424 -11.465 -5.289 1.00 13.42 C ATOM 147 CZ2 TRP A 9 12.247 -11.139 -7.062 1.00 33.31 C ATOM 148 CZ3 TRP A 9 13.866 -12.542 -5.949 1.00 74.53 C ATOM 149 CH2 TRP A 9 12.787 -12.375 -6.828 1.00 11.43 C ATOM 0 H TRP A 9 13.037 -7.933 -3.174 1.00 33.53 H new ATOM 0 HA TRP A 9 15.051 -9.781 -2.310 1.00 13.14 H new ATOM 0 HB2 TRP A 9 15.569 -7.486 -4.185 1.00 54.42 H new ATOM 0 HB3 TRP A 9 16.171 -9.130 -4.254 1.00 54.42 H new ATOM 0 HD1 TRP A 9 13.290 -6.961 -5.445 1.00 11.35 H new ATOM 0 HE1 TRP A 9 11.726 -8.317 -6.997 1.00 3.44 H new ATOM 0 HE3 TRP A 9 15.256 -11.604 -4.615 1.00 13.42 H new ATOM 0 HZ2 TRP A 9 11.415 -11.012 -7.739 1.00 33.31 H new ATOM 0 HZ3 TRP A 9 14.268 -13.531 -5.785 1.00 74.53 H new ATOM 0 HH2 TRP A 9 12.374 -13.237 -7.330 1.00 11.43 H new ATOM 160 N GLY A 10 15.082 -6.932 -0.975 1.00 51.50 N ATOM 161 CA GLY A 10 15.796 -6.041 -0.079 1.00 50.43 C ATOM 162 C GLY A 10 16.264 -6.739 1.182 1.00 64.44 C ATOM 163 O GLY A 10 17.436 -6.651 1.549 1.00 20.43 O ATOM 0 H GLY A 10 14.074 -6.782 -1.015 1.00 51.50 H new ATOM 0 HA2 GLY A 10 16.657 -5.621 -0.599 1.00 50.43 H new ATOM 0 HA3 GLY A 10 15.149 -5.206 0.190 1.00 50.43 H new ATOM 167 N ARG A 11 15.347 -7.434 1.847 1.00 63.23 N ATOM 168 CA ARG A 11 15.672 -8.148 3.075 1.00 24.45 C ATOM 169 C ARG A 11 16.005 -9.609 2.784 1.00 45.43 C ATOM 170 O ARG A 11 16.907 -10.185 3.393 1.00 11.54 O ATOM 171 CB ARG A 11 14.506 -8.068 4.061 1.00 15.55 C ATOM 172 CG ARG A 11 14.895 -8.393 5.494 1.00 2.52 C ATOM 173 CD ARG A 11 13.855 -7.889 6.482 1.00 10.44 C ATOM 174 NE ARG A 11 12.714 -8.794 6.585 1.00 54.01 N ATOM 175 CZ ARG A 11 12.775 -9.992 7.155 1.00 71.20 C ATOM 176 NH1 ARG A 11 13.916 -10.427 7.671 1.00 2.34 N ATOM 177 NH2 ARG A 11 11.693 -10.758 7.210 1.00 70.43 N ATOM 0 H ARG A 11 14.373 -7.518 1.556 1.00 63.23 H new ATOM 0 HA ARG A 11 16.548 -7.675 3.518 1.00 24.45 H new ATOM 0 HB2 ARG A 11 14.082 -7.065 4.028 1.00 15.55 H new ATOM 0 HB3 ARG A 11 13.723 -8.756 3.741 1.00 15.55 H new ATOM 0 HG2 ARG A 11 15.011 -9.471 5.605 1.00 2.52 H new ATOM 0 HG3 ARG A 11 15.862 -7.943 5.721 1.00 2.52 H new ATOM 0 HD2 ARG A 11 14.314 -7.772 7.463 1.00 10.44 H new ATOM 0 HD3 ARG A 11 13.509 -6.903 6.172 1.00 10.44 H new ATOM 0 HE ARG A 11 11.821 -8.489 6.198 1.00 54.01 H new ATOM 0 HH11 ARG A 11 14.750 -9.841 7.631 1.00 2.34 H new ATOM 0 HH12 ARG A 11 13.960 -11.348 8.108 1.00 2.34 H new ATOM 0 HH21 ARG A 11 10.813 -10.427 6.814 1.00 70.43 H new ATOM 0 HH22 ARG A 11 11.741 -11.678 7.648 1.00 70.43 H new ATOM 191 N PHE A 12 15.272 -10.202 1.848 1.00 13.00 N ATOM 192 CA PHE A 12 15.488 -11.595 1.476 1.00 31.43 C ATOM 193 C PHE A 12 16.958 -11.852 1.159 1.00 42.32 C ATOM 194 O PHE A 12 17.521 -12.875 1.551 1.00 11.23 O ATOM 195 CB PHE A 12 14.622 -11.964 0.270 1.00 42.44 C ATOM 196 CG PHE A 12 14.677 -13.422 -0.085 1.00 65.11 C ATOM 197 CD1 PHE A 12 14.439 -14.392 0.876 1.00 41.34 C ATOM 198 CD2 PHE A 12 14.967 -13.823 -1.379 1.00 63.41 C ATOM 199 CE1 PHE A 12 14.490 -15.734 0.552 1.00 62.41 C ATOM 200 CE2 PHE A 12 15.019 -15.165 -1.709 1.00 4.21 C ATOM 201 CZ PHE A 12 14.779 -16.121 -0.742 1.00 64.41 C ATOM 0 H PHE A 12 14.523 -9.739 1.333 1.00 13.00 H new ATOM 0 HA PHE A 12 15.203 -12.219 2.323 1.00 31.43 H new ATOM 0 HB2 PHE A 12 13.588 -11.688 0.477 1.00 42.44 H new ATOM 0 HB3 PHE A 12 14.943 -11.377 -0.590 1.00 42.44 H new ATOM 0 HD1 PHE A 12 14.211 -14.095 1.889 1.00 41.34 H new ATOM 0 HD2 PHE A 12 15.155 -13.079 -2.139 1.00 63.41 H new ATOM 0 HE1 PHE A 12 14.304 -16.480 1.310 1.00 62.41 H new ATOM 0 HE2 PHE A 12 15.247 -15.465 -2.721 1.00 4.21 H new ATOM 0 HZ PHE A 12 14.817 -17.170 -0.997 1.00 64.41 H new ATOM 211 N LEU A 13 17.575 -10.916 0.445 1.00 32.22 N ATOM 212 CA LEU A 13 18.980 -11.040 0.073 1.00 1.54 C ATOM 213 C LEU A 13 19.846 -11.314 1.299 1.00 35.11 C ATOM 214 O LEU A 13 20.872 -11.988 1.209 1.00 64.41 O ATOM 215 CB LEU A 13 19.457 -9.766 -0.627 1.00 14.45 C ATOM 216 CG LEU A 13 19.209 -9.695 -2.134 1.00 13.03 C ATOM 217 CD1 LEU A 13 20.444 -10.143 -2.899 1.00 41.24 C ATOM 218 CD2 LEU A 13 18.005 -10.544 -2.517 1.00 0.44 C ATOM 0 H LEU A 13 17.124 -10.063 0.112 1.00 32.22 H new ATOM 0 HA LEU A 13 19.076 -11.882 -0.613 1.00 1.54 H new ATOM 0 HB2 LEU A 13 18.967 -8.913 -0.158 1.00 14.45 H new ATOM 0 HB3 LEU A 13 20.527 -9.657 -0.450 1.00 14.45 H new ATOM 0 HG LEU A 13 18.997 -8.659 -2.400 1.00 13.03 H new ATOM 0 HD11 LEU A 13 20.249 -10.086 -3.970 1.00 41.24 H new ATOM 0 HD12 LEU A 13 21.283 -9.494 -2.648 1.00 41.24 H new ATOM 0 HD13 LEU A 13 20.687 -11.171 -2.629 1.00 41.24 H new ATOM 0 HD21 LEU A 13 17.843 -10.482 -3.593 1.00 0.44 H new ATOM 0 HD22 LEU A 13 18.188 -11.582 -2.237 1.00 0.44 H new ATOM 0 HD23 LEU A 13 17.121 -10.178 -1.995 1.00 0.44 H new ATOM 230 N LEU A 14 19.424 -10.789 2.444 1.00 35.52 N ATOM 231 CA LEU A 14 20.159 -10.980 3.690 1.00 53.32 C ATOM 232 C LEU A 14 20.295 -12.462 4.021 1.00 74.51 C ATOM 233 O LEU A 14 21.239 -12.873 4.694 1.00 22.13 O ATOM 234 CB LEU A 14 19.455 -10.252 4.837 1.00 41.25 C ATOM 235 CG LEU A 14 18.506 -11.097 5.686 1.00 34.40 C ATOM 236 CD1 LEU A 14 19.263 -11.780 6.814 1.00 23.02 C ATOM 237 CD2 LEU A 14 17.379 -10.239 6.241 1.00 14.31 C ATOM 0 H LEU A 14 18.577 -10.228 2.536 1.00 35.52 H new ATOM 0 HA LEU A 14 21.158 -10.563 3.561 1.00 53.32 H new ATOM 0 HB2 LEU A 14 20.216 -9.827 5.492 1.00 41.25 H new ATOM 0 HB3 LEU A 14 18.891 -9.418 4.420 1.00 41.25 H new ATOM 0 HG LEU A 14 18.070 -11.867 5.050 1.00 34.40 H new ATOM 0 HD11 LEU A 14 18.571 -12.377 7.408 1.00 23.02 H new ATOM 0 HD12 LEU A 14 20.034 -12.427 6.395 1.00 23.02 H new ATOM 0 HD13 LEU A 14 19.728 -11.026 7.449 1.00 23.02 H new ATOM 0 HD21 LEU A 14 16.713 -10.858 6.843 1.00 14.31 H new ATOM 0 HD22 LEU A 14 17.797 -9.446 6.861 1.00 14.31 H new ATOM 0 HD23 LEU A 14 16.818 -9.798 5.417 1.00 14.31 H new ATOM 249 N GLN A 15 19.346 -13.260 3.541 1.00 32.01 N ATOM 250 CA GLN A 15 19.361 -14.697 3.785 1.00 22.43 C ATOM 251 C GLN A 15 20.279 -15.408 2.796 1.00 55.05 C ATOM 252 O GLN A 15 20.508 -16.613 2.902 1.00 41.22 O ATOM 253 CB GLN A 15 17.945 -15.268 3.687 1.00 64.03 C ATOM 254 CG GLN A 15 16.951 -14.594 4.619 1.00 45.23 C ATOM 255 CD GLN A 15 15.642 -15.350 4.721 1.00 32.32 C ATOM 256 OE1 GLN A 15 15.567 -16.533 4.388 1.00 62.41 O ATOM 257 NE2 GLN A 15 14.600 -14.670 5.184 1.00 34.24 N ATOM 0 H GLN A 15 18.558 -12.935 2.981 1.00 32.01 H new ATOM 0 HA GLN A 15 19.743 -14.865 4.792 1.00 22.43 H new ATOM 0 HB2 GLN A 15 17.593 -15.169 2.660 1.00 64.03 H new ATOM 0 HB3 GLN A 15 17.976 -16.334 3.912 1.00 64.03 H new ATOM 0 HG2 GLN A 15 17.393 -14.504 5.611 1.00 45.23 H new ATOM 0 HG3 GLN A 15 16.755 -13.582 4.265 1.00 45.23 H new ATOM 0 HE21 GLN A 15 14.707 -13.691 5.448 1.00 34.24 H new ATOM 0 HE22 GLN A 15 13.693 -15.127 5.275 1.00 34.24 H new ATOM 266 N ARG A 16 20.800 -14.654 1.833 1.00 11.02 N ATOM 267 CA ARG A 16 21.691 -15.212 0.823 1.00 30.34 C ATOM 268 C ARG A 16 23.052 -14.523 0.858 1.00 12.13 C ATOM 269 O ARG A 16 24.020 -15.009 0.276 1.00 43.34 O ATOM 270 CB ARG A 16 21.071 -15.071 -0.568 1.00 64.22 C ATOM 271 CG ARG A 16 19.563 -14.883 -0.547 1.00 43.22 C ATOM 272 CD ARG A 16 18.933 -15.285 -1.872 1.00 2.44 C ATOM 273 NE ARG A 16 18.971 -14.199 -2.847 1.00 53.44 N ATOM 274 CZ ARG A 16 18.538 -14.319 -4.097 1.00 53.44 C ATOM 275 NH1 ARG A 16 18.037 -15.471 -4.521 1.00 54.42 N ATOM 276 NH2 ARG A 16 18.605 -13.285 -4.926 1.00 51.52 N ATOM 0 H ARG A 16 20.620 -13.655 1.731 1.00 11.02 H new ATOM 0 HA ARG A 16 21.833 -16.270 1.044 1.00 30.34 H new ATOM 0 HB2 ARG A 16 21.527 -14.221 -1.075 1.00 64.22 H new ATOM 0 HB3 ARG A 16 21.310 -15.958 -1.154 1.00 64.22 H new ATOM 0 HG2 ARG A 16 19.132 -15.479 0.258 1.00 43.22 H new ATOM 0 HG3 ARG A 16 19.328 -13.840 -0.333 1.00 43.22 H new ATOM 0 HD2 ARG A 16 19.457 -16.152 -2.274 1.00 2.44 H new ATOM 0 HD3 ARG A 16 17.899 -15.587 -1.705 1.00 2.44 H new ATOM 0 HE ARG A 16 19.351 -13.299 -2.552 1.00 53.44 H new ATOM 0 HH11 ARG A 16 17.983 -16.268 -3.887 1.00 54.42 H new ATOM 0 HH12 ARG A 16 17.705 -15.560 -5.481 1.00 54.42 H new ATOM 0 HH21 ARG A 16 18.989 -12.397 -4.604 1.00 51.52 H new ATOM 0 HH22 ARG A 16 18.272 -13.378 -5.886 1.00 51.52 H new ATOM 290 N GLY A 17 23.117 -13.387 1.546 1.00 53.32 N ATOM 291 CA GLY A 17 24.362 -12.649 1.643 1.00 5.34 C ATOM 292 C GLY A 17 24.774 -12.392 3.080 1.00 74.34 C ATOM 293 O GLY A 17 25.934 -12.089 3.356 1.00 62.04 O ATOM 0 H GLY A 17 22.329 -12.965 2.038 1.00 53.32 H new ATOM 0 HA2 GLY A 17 25.151 -13.205 1.136 1.00 5.34 H new ATOM 0 HA3 GLY A 17 24.258 -11.697 1.122 1.00 5.34 H new ATOM 297 N SER A 18 23.819 -12.513 3.997 1.00 3.51 N ATOM 298 CA SER A 18 24.087 -12.286 5.413 1.00 60.14 C ATOM 299 C SER A 18 23.867 -13.563 6.218 1.00 14.12 C ATOM 300 O SER A 18 24.285 -13.662 7.372 1.00 51.23 O ATOM 301 CB SER A 18 23.191 -11.169 5.951 1.00 73.15 C ATOM 302 OG SER A 18 22.924 -10.202 4.949 1.00 22.33 O ATOM 0 H SER A 18 22.854 -12.767 3.785 1.00 3.51 H new ATOM 0 HA SER A 18 25.130 -11.986 5.517 1.00 60.14 H new ATOM 0 HB2 SER A 18 22.253 -11.592 6.311 1.00 73.15 H new ATOM 0 HB3 SER A 18 23.673 -10.690 6.803 1.00 73.15 H new ATOM 0 HG SER A 18 22.348 -9.500 5.317 1.00 22.33 H new ATOM 308 N TRP A 19 23.207 -14.537 5.602 1.00 42.13 N ATOM 309 CA TRP A 19 22.930 -15.808 6.261 1.00 64.43 C ATOM 310 C TRP A 19 23.594 -16.963 5.517 1.00 12.54 C ATOM 311 O TRP A 19 22.979 -17.598 4.660 1.00 41.31 O ATOM 312 CB TRP A 19 21.422 -16.043 6.349 1.00 15.42 C ATOM 313 CG TRP A 19 21.053 -17.237 7.176 1.00 64.41 C ATOM 314 CD1 TRP A 19 21.006 -18.538 6.761 1.00 14.32 C ATOM 315 CD2 TRP A 19 20.680 -17.241 8.558 1.00 53.00 C ATOM 316 NE1 TRP A 19 20.625 -19.349 7.802 1.00 33.53 N ATOM 317 CE2 TRP A 19 20.420 -18.578 8.916 1.00 73.43 C ATOM 318 CE3 TRP A 19 20.541 -16.245 9.529 1.00 65.24 C ATOM 319 CZ2 TRP A 19 20.029 -18.942 10.202 1.00 72.14 C ATOM 320 CZ3 TRP A 19 20.153 -16.608 10.804 1.00 1.22 C ATOM 321 CH2 TRP A 19 19.901 -17.947 11.132 1.00 42.41 C ATOM 0 H TRP A 19 22.854 -14.471 4.647 1.00 42.13 H new ATOM 0 HA TRP A 19 23.343 -15.763 7.269 1.00 64.43 H new ATOM 0 HB2 TRP A 19 20.948 -15.157 6.771 1.00 15.42 H new ATOM 0 HB3 TRP A 19 21.022 -16.170 5.343 1.00 15.42 H new ATOM 0 HD1 TRP A 19 21.235 -18.878 5.762 1.00 14.32 H new ATOM 0 HE1 TRP A 19 20.513 -20.362 7.754 1.00 33.53 H new ATOM 0 HE3 TRP A 19 20.734 -15.210 9.287 1.00 65.24 H new ATOM 0 HZ2 TRP A 19 19.834 -19.973 10.456 1.00 72.14 H new ATOM 0 HZ3 TRP A 19 20.042 -15.846 11.562 1.00 1.22 H new ATOM 0 HH2 TRP A 19 19.600 -18.198 12.138 1.00 42.41 H new