USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 174 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 11 LYS NZ :NH3+ 156:sc= -0.125 (180deg=-0.767) USER MOD Single : A 23 HIS : no HD1:sc= -2.03! C(o=-2!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 39 N ARG A 4 54.505 1.570 3.930 1.00 0.00 N ATOM 40 CA ARG A 4 53.297 2.068 4.142 1.00 0.00 C ATOM 41 C ARG A 4 53.277 3.570 4.027 1.00 0.00 C ATOM 42 O ARG A 4 52.233 4.217 4.015 1.00 0.00 O ATOM 43 CB ARG A 4 52.636 1.592 5.422 1.00 0.00 C ATOM 44 CG ARG A 4 52.788 0.075 5.552 1.00 0.00 C ATOM 45 CD ARG A 4 51.925 -0.425 6.712 1.00 0.00 C ATOM 46 NE ARG A 4 52.306 0.293 7.961 1.00 0.00 N ATOM 47 CZ ARG A 4 51.612 0.115 9.053 1.00 0.00 C ATOM 48 NH1 ARG A 4 50.313 0.244 9.029 1.00 0.00 N ATOM 49 NH2 ARG A 4 52.217 -0.190 10.168 1.00 0.00 N ATOM 0 HA ARG A 4 52.683 1.662 3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 4 53.089 2.087 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 4 51.580 1.862 5.419 1.00 0.00 H new ATOM 0 HG2 ARG A 4 52.488 -0.412 4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 4 53.833 -0.183 5.724 1.00 0.00 H new ATOM 0 HD2 ARG A 4 50.870 -0.259 6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 4 52.059 -1.499 6.842 1.00 0.00 H new ATOM 0 HE ARG A 4 53.108 0.923 7.963 1.00 0.00 H new ATOM 0 HH11 ARG A 4 49.840 0.484 8.158 1.00 0.00 H new ATOM 0 HH12 ARG A 4 49.771 0.105 9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 4 53.232 -0.289 10.187 1.00 0.00 H new ATOM 0 HH22 ARG A 4 51.675 -0.329 11.021 1.00 0.00 H new ATOM 63 N TRP A 5 54.479 4.096 3.959 1.00 0.00 N ATOM 64 CA TRP A 5 54.684 5.542 3.845 1.00 0.00 C ATOM 65 C TRP A 5 53.662 6.150 2.878 1.00 0.00 C ATOM 66 O TRP A 5 53.379 7.347 2.924 1.00 0.00 O ATOM 67 CB TRP A 5 56.104 5.832 3.347 1.00 0.00 C ATOM 68 CG TRP A 5 56.298 7.309 3.217 1.00 0.00 C ATOM 69 CD1 TRP A 5 56.125 8.207 4.215 1.00 0.00 C ATOM 70 CD2 TRP A 5 56.692 8.073 2.042 1.00 0.00 C ATOM 71 NE1 TRP A 5 56.389 9.476 3.731 1.00 0.00 N ATOM 72 CE2 TRP A 5 56.744 9.451 2.397 1.00 0.00 C ATOM 73 CE3 TRP A 5 57.010 7.711 0.708 1.00 0.00 C ATOM 74 CZ2 TRP A 5 57.098 10.439 1.461 1.00 0.00 C ATOM 75 CZ3 TRP A 5 57.367 8.701 -0.238 1.00 0.00 C ATOM 76 CH2 TRP A 5 57.410 10.063 0.139 1.00 0.00 C ATOM 0 H TRP A 5 55.340 3.550 3.980 1.00 0.00 H new ATOM 0 HA TRP A 5 54.550 5.992 4.829 1.00 0.00 H new ATOM 0 HB2 TRP A 5 56.835 5.419 4.042 1.00 0.00 H new ATOM 0 HB3 TRP A 5 56.269 5.347 2.385 1.00 0.00 H new ATOM 0 HD1 TRP A 5 55.829 7.971 5.226 1.00 0.00 H new ATOM 0 HE1 TRP A 5 56.329 10.326 4.291 1.00 0.00 H new ATOM 0 HE3 TRP A 5 56.979 6.673 0.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 57.131 11.478 1.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 57.607 8.415 -1.251 1.00 0.00 H new ATOM 0 HH2 TRP A 5 57.682 10.816 -0.586 1.00 0.00 H new ATOM 87 N LEU A 6 53.102 5.298 2.011 1.00 0.00 N ATOM 88 CA LEU A 6 52.096 5.721 1.034 1.00 0.00 C ATOM 89 C LEU A 6 50.716 5.182 1.420 1.00 0.00 C ATOM 90 O LEU A 6 49.695 5.761 1.048 1.00 0.00 O ATOM 91 CB LEU A 6 52.472 5.202 -0.360 1.00 0.00 C ATOM 92 CG LEU A 6 53.953 5.483 -0.651 1.00 0.00 C ATOM 93 CD1 LEU A 6 54.309 4.913 -2.027 1.00 0.00 C ATOM 94 CD2 LEU A 6 54.214 6.998 -0.639 1.00 0.00 C ATOM 0 H LEU A 6 53.332 4.305 1.968 1.00 0.00 H new ATOM 0 HA LEU A 6 52.062 6.810 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 6 52.279 4.131 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 6 51.849 5.682 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 6 54.568 5.012 0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 6 55.360 5.109 -2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 6 54.132 3.838 -2.032 1.00 0.00 H new ATOM 0 HD13 LEU A 6 53.689 5.387 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 6 55.267 7.187 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 6 53.602 7.479 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 6 53.958 7.404 0.340 1.00 0.00 H new ATOM 106 N GLU A 7 50.683 4.073 2.174 1.00 0.00 N ATOM 107 CA GLU A 7 49.416 3.478 2.602 1.00 0.00 C ATOM 108 C GLU A 7 49.033 3.996 3.986 1.00 0.00 C ATOM 109 O GLU A 7 48.024 3.583 4.558 1.00 0.00 O ATOM 110 CB GLU A 7 49.548 1.950 2.642 1.00 0.00 C ATOM 111 CG GLU A 7 49.616 1.400 1.215 1.00 0.00 C ATOM 112 CD GLU A 7 50.862 1.944 0.512 1.00 0.00 C ATOM 113 OE1 GLU A 7 50.759 2.283 -0.655 1.00 0.00 O ATOM 114 OE2 GLU A 7 51.898 2.012 1.153 1.00 0.00 O ATOM 0 H GLU A 7 51.514 3.576 2.496 1.00 0.00 H new ATOM 0 HA GLU A 7 48.638 3.756 1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 7 50.444 1.667 3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 7 48.699 1.516 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 7 49.645 0.311 1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 7 48.721 1.685 0.662 1.00 0.00 H new ATOM 121 N ARG A 8 49.847 4.903 4.516 1.00 0.00 N ATOM 122 CA ARG A 8 49.587 5.474 5.833 1.00 0.00 C ATOM 123 C ARG A 8 48.180 6.061 5.890 1.00 0.00 C ATOM 124 O ARG A 8 47.293 5.511 6.543 1.00 0.00 O ATOM 125 CB ARG A 8 50.617 6.566 6.139 1.00 0.00 C ATOM 126 CG ARG A 8 50.553 6.937 7.623 1.00 0.00 C ATOM 127 CD ARG A 8 51.466 8.136 7.887 1.00 0.00 C ATOM 128 NE ARG A 8 51.273 8.610 9.287 1.00 0.00 N ATOM 129 CZ ARG A 8 52.108 9.468 9.806 1.00 0.00 C ATOM 130 NH1 ARG A 8 52.010 10.734 9.509 1.00 0.00 N ATOM 131 NH2 ARG A 8 53.041 9.059 10.622 1.00 0.00 N ATOM 0 H ARG A 8 50.687 5.257 4.058 1.00 0.00 H new ATOM 0 HA ARG A 8 49.667 4.683 6.579 1.00 0.00 H new ATOM 0 HB2 ARG A 8 51.618 6.217 5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 8 50.421 7.446 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 8 49.528 7.177 7.905 1.00 0.00 H new ATOM 0 HG3 ARG A 8 50.862 6.089 8.235 1.00 0.00 H new ATOM 0 HD2 ARG A 8 52.507 7.856 7.727 1.00 0.00 H new ATOM 0 HD3 ARG A 8 51.241 8.939 7.186 1.00 0.00 H new ATOM 0 HE ARG A 8 50.488 8.264 9.839 1.00 0.00 H new ATOM 0 HH11 ARG A 8 51.281 11.053 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 8 52.663 11.405 9.915 1.00 0.00 H new ATOM 0 HH21 ARG A 8 53.117 8.069 10.854 1.00 0.00 H new ATOM 0 HH22 ARG A 8 53.694 9.730 11.028 1.00 0.00 H new ATOM 145 N ILE A 9 47.982 7.178 5.198 1.00 0.00 N ATOM 146 CA ILE A 9 46.677 7.829 5.173 1.00 0.00 C ATOM 147 C ILE A 9 46.670 8.957 4.141 1.00 0.00 C ATOM 148 O ILE A 9 46.947 10.113 4.455 1.00 0.00 O ATOM 149 CB ILE A 9 46.304 8.379 6.580 1.00 0.00 C ATOM 150 CG1 ILE A 9 44.964 9.146 6.530 1.00 0.00 C ATOM 151 CG2 ILE A 9 47.416 9.311 7.117 1.00 0.00 C ATOM 152 CD1 ILE A 9 43.848 8.249 5.965 1.00 0.00 C ATOM 0 H ILE A 9 48.703 7.649 4.651 1.00 0.00 H new ATOM 0 HA ILE A 9 45.930 7.088 4.890 1.00 0.00 H new ATOM 0 HB ILE A 9 46.200 7.528 7.253 1.00 0.00 H new ATOM 0 HG12 ILE A 9 44.695 9.484 7.531 1.00 0.00 H new ATOM 0 HG13 ILE A 9 45.071 10.036 5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 9 47.134 9.684 8.102 1.00 0.00 H new ATOM 0 HG22 ILE A 9 48.351 8.756 7.193 1.00 0.00 H new ATOM 0 HG23 ILE A 9 47.548 10.151 6.435 1.00 0.00 H new ATOM 0 HD11 ILE A 9 42.912 8.807 5.938 1.00 0.00 H new ATOM 0 HD12 ILE A 9 44.112 7.932 4.956 1.00 0.00 H new ATOM 0 HD13 ILE A 9 43.729 7.372 6.601 1.00 0.00 H new ATOM 164 N GLY A 10 46.358 8.605 2.895 1.00 0.00 N ATOM 165 CA GLY A 10 46.320 9.581 1.818 1.00 0.00 C ATOM 166 C GLY A 10 45.012 10.346 1.791 1.00 0.00 C ATOM 167 O GLY A 10 45.004 11.577 1.791 1.00 0.00 O ATOM 0 H GLY A 10 46.129 7.652 2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 10 47.147 10.281 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 10 46.463 9.074 0.864 1.00 0.00 H new ATOM 171 N LYS A 11 43.905 9.615 1.764 1.00 0.00 N ATOM 172 CA LYS A 11 42.589 10.241 1.734 1.00 0.00 C ATOM 173 C LYS A 11 42.409 11.170 2.928 1.00 0.00 C ATOM 174 O LYS A 11 42.129 10.721 4.039 1.00 0.00 O ATOM 175 CB LYS A 11 41.496 9.171 1.753 1.00 0.00 C ATOM 176 CG LYS A 11 41.635 8.279 0.518 1.00 0.00 C ATOM 177 CD LYS A 11 40.651 7.112 0.616 1.00 0.00 C ATOM 178 CE LYS A 11 40.920 6.120 -0.517 1.00 0.00 C ATOM 179 NZ LYS A 11 42.274 5.523 -0.343 1.00 0.00 N ATOM 0 H LYS A 11 43.891 8.595 1.762 1.00 0.00 H new ATOM 0 HA LYS A 11 42.510 10.824 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 41.575 8.571 2.659 1.00 0.00 H new ATOM 0 HB3 LYS A 11 40.512 9.641 1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 11 41.440 8.858 -0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 42.655 7.903 0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 11 40.755 6.615 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 11 39.627 7.480 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 11 40.162 5.336 -0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 11 40.855 6.625 -1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 42.311 4.601 -0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 42.988 6.157 -0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 42.469 5.393 0.670 1.00 0.00 H new ATOM 193 N ALA A 12 42.562 12.468 2.690 1.00 0.00 N ATOM 194 CA ALA A 12 42.403 13.451 3.754 1.00 0.00 C ATOM 195 C ALA A 12 40.968 13.436 4.268 1.00 0.00 C ATOM 196 O ALA A 12 40.617 14.176 5.187 1.00 0.00 O ATOM 197 CB ALA A 12 42.756 14.836 3.236 1.00 0.00 C ATOM 0 H ALA A 12 42.794 12.861 1.778 1.00 0.00 H new ATOM 0 HA ALA A 12 43.074 13.197 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 12 42.635 15.566 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 12 43.790 14.843 2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 12 42.096 15.094 2.407 1.00 0.00 H new ATOM 203 N GLY A 13 40.143 12.586 3.663 1.00 0.00 N ATOM 204 CA GLY A 13 38.752 12.477 4.056 1.00 0.00 C ATOM 205 C GLY A 13 38.042 13.815 3.988 1.00 0.00 C ATOM 206 O GLY A 13 36.891 13.942 4.406 1.00 0.00 O ATOM 0 H GLY A 13 40.418 11.966 2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 13 38.245 11.763 3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 13 38.691 12.084 5.071 1.00 0.00 H new ATOM 210 N PHE A 14 38.737 14.812 3.444 1.00 0.00 N ATOM 211 CA PHE A 14 38.184 16.164 3.298 1.00 0.00 C ATOM 212 C PHE A 14 38.328 16.609 1.849 1.00 0.00 C ATOM 213 O PHE A 14 37.635 17.514 1.385 1.00 0.00 O ATOM 214 CB PHE A 14 38.932 17.136 4.215 1.00 0.00 C ATOM 215 CG PHE A 14 38.207 18.466 4.248 1.00 0.00 C ATOM 216 CD1 PHE A 14 36.948 18.562 4.880 1.00 0.00 C ATOM 217 CD2 PHE A 14 38.783 19.611 3.648 1.00 0.00 C ATOM 218 CE1 PHE A 14 36.266 19.798 4.915 1.00 0.00 C ATOM 219 CE2 PHE A 14 38.101 20.845 3.684 1.00 0.00 C ATOM 220 CZ PHE A 14 36.842 20.940 4.318 1.00 0.00 C ATOM 0 H PHE A 14 39.690 14.711 3.094 1.00 0.00 H new ATOM 0 HA PHE A 14 37.130 16.157 3.576 1.00 0.00 H new ATOM 0 HB2 PHE A 14 39.000 16.723 5.221 1.00 0.00 H new ATOM 0 HB3 PHE A 14 39.952 17.276 3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.506 17.689 5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 14 39.745 19.540 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.303 19.870 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 14 38.542 21.718 3.226 1.00 0.00 H new ATOM 0 HZ PHE A 14 36.321 21.886 4.346 1.00 0.00 H new ATOM 230 N ILE A 15 39.235 15.942 1.139 1.00 0.00 N ATOM 231 CA ILE A 15 39.493 16.229 -0.270 1.00 0.00 C ATOM 232 C ILE A 15 39.878 14.926 -0.974 1.00 0.00 C ATOM 233 O ILE A 15 39.243 13.895 -0.755 1.00 0.00 O ATOM 234 CB ILE A 15 40.635 17.269 -0.427 1.00 0.00 C ATOM 235 CG1 ILE A 15 40.501 18.334 0.673 1.00 0.00 C ATOM 236 CG2 ILE A 15 40.553 17.941 -1.809 1.00 0.00 C ATOM 237 CD1 ILE A 15 41.560 19.425 0.478 1.00 0.00 C ATOM 0 H ILE A 15 39.809 15.191 1.522 1.00 0.00 H new ATOM 0 HA ILE A 15 38.592 16.649 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 15 41.597 16.764 -0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 15 39.504 18.774 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 15 40.618 17.873 1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 15 41.359 18.669 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 15 40.649 17.184 -2.588 1.00 0.00 H new ATOM 0 HG23 ILE A 15 39.593 18.447 -1.911 1.00 0.00 H new ATOM 0 HD11 ILE A 15 41.458 20.176 1.262 1.00 0.00 H new ATOM 0 HD12 ILE A 15 42.554 18.980 0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 15 41.422 19.896 -0.495 1.00 0.00 H new ATOM 249 N ILE A 16 40.919 14.968 -1.800 1.00 0.00 N ATOM 250 CA ILE A 16 41.374 13.774 -2.508 1.00 0.00 C ATOM 251 C ILE A 16 40.219 13.115 -3.263 1.00 0.00 C ATOM 252 O ILE A 16 40.057 13.331 -4.463 1.00 0.00 O ATOM 253 CB ILE A 16 41.991 12.752 -1.521 1.00 0.00 C ATOM 254 CG1 ILE A 16 43.060 13.446 -0.638 1.00 0.00 C ATOM 255 CG2 ILE A 16 42.600 11.567 -2.298 1.00 0.00 C ATOM 256 CD1 ILE A 16 44.040 14.275 -1.484 1.00 0.00 C ATOM 0 H ILE A 16 41.461 15.810 -1.995 1.00 0.00 H new ATOM 0 HA ILE A 16 42.135 14.085 -3.223 1.00 0.00 H new ATOM 0 HB ILE A 16 41.208 12.365 -0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.569 14.093 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.611 12.694 -0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.031 10.854 -1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.821 11.076 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 16 43.379 11.933 -2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.775 14.747 -0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.550 13.623 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.491 15.044 -2.028 1.00 0.00 H new ATOM 268 N ILE A 17 39.416 12.314 -2.566 1.00 0.00 N ATOM 269 CA ILE A 17 38.286 11.651 -3.207 1.00 0.00 C ATOM 270 C ILE A 17 37.180 12.668 -3.474 1.00 0.00 C ATOM 271 O ILE A 17 36.519 12.627 -4.512 1.00 0.00 O ATOM 272 CB ILE A 17 37.733 10.509 -2.321 1.00 0.00 C ATOM 273 CG1 ILE A 17 36.467 9.891 -2.947 1.00 0.00 C ATOM 274 CG2 ILE A 17 37.382 11.056 -0.934 1.00 0.00 C ATOM 275 CD1 ILE A 17 36.734 9.460 -4.399 1.00 0.00 C ATOM 0 H ILE A 17 39.525 12.111 -1.572 1.00 0.00 H new ATOM 0 HA ILE A 17 38.631 11.221 -4.147 1.00 0.00 H new ATOM 0 HB ILE A 17 38.501 9.740 -2.240 1.00 0.00 H new ATOM 0 HG12 ILE A 17 36.148 9.030 -2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 17 35.652 10.614 -2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 17 36.993 10.249 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 17 38.276 11.472 -0.470 1.00 0.00 H new ATOM 0 HG23 ILE A 17 36.627 11.836 -1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 17 35.828 9.026 -4.822 1.00 0.00 H new ATOM 0 HD12 ILE A 17 37.030 10.328 -4.988 1.00 0.00 H new ATOM 0 HD13 ILE A 17 37.534 8.719 -4.418 1.00 0.00 H new ATOM 287 N GLY A 18 36.992 13.589 -2.534 1.00 0.00 N ATOM 288 CA GLY A 18 35.977 14.614 -2.683 1.00 0.00 C ATOM 289 C GLY A 18 36.318 15.575 -3.804 1.00 0.00 C ATOM 290 O GLY A 18 35.493 15.844 -4.678 1.00 0.00 O ATOM 0 H GLY A 18 37.528 13.643 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 18 35.013 14.146 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 18 35.875 15.165 -1.748 1.00 0.00 H new ATOM 294 N GLY A 19 37.545 16.088 -3.780 1.00 0.00 N ATOM 295 CA GLY A 19 37.998 17.015 -4.802 1.00 0.00 C ATOM 296 C GLY A 19 38.392 16.297 -6.078 1.00 0.00 C ATOM 297 O GLY A 19 37.987 16.689 -7.173 1.00 0.00 O ATOM 0 H GLY A 19 38.239 15.875 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.207 17.733 -5.018 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.849 17.583 -4.426 1.00 0.00 H new ATOM 301 N ALA A 20 39.185 15.238 -5.935 1.00 0.00 N ATOM 302 CA ALA A 20 39.632 14.461 -7.088 1.00 0.00 C ATOM 303 C ALA A 20 40.136 15.377 -8.201 1.00 0.00 C ATOM 304 O ALA A 20 39.765 15.218 -9.363 1.00 0.00 O ATOM 305 CB ALA A 20 38.487 13.604 -7.605 1.00 0.00 C ATOM 0 H ALA A 20 39.530 14.899 -5.037 1.00 0.00 H new ATOM 0 HA ALA A 20 40.455 13.819 -6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 20 38.825 13.026 -8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 20 38.157 12.925 -6.819 1.00 0.00 H new ATOM 0 HB3 ALA A 20 37.658 14.246 -7.902 1.00 0.00 H new ATOM 311 N LEU A 21 40.985 16.334 -7.837 1.00 0.00 N ATOM 312 CA LEU A 21 41.531 17.268 -8.817 1.00 0.00 C ATOM 313 C LEU A 21 42.477 16.548 -9.774 1.00 0.00 C ATOM 314 O LEU A 21 42.769 17.044 -10.862 1.00 0.00 O ATOM 315 CB LEU A 21 42.285 18.397 -8.105 1.00 0.00 C ATOM 316 CG LEU A 21 41.438 18.953 -6.953 1.00 0.00 C ATOM 317 CD1 LEU A 21 42.218 20.068 -6.250 1.00 0.00 C ATOM 318 CD2 LEU A 21 40.111 19.514 -7.495 1.00 0.00 C ATOM 0 H LEU A 21 41.307 16.483 -6.881 1.00 0.00 H new ATOM 0 HA LEU A 21 40.703 17.689 -9.388 1.00 0.00 H new ATOM 0 HB2 LEU A 21 43.235 18.025 -7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 21 42.517 19.193 -8.813 1.00 0.00 H new ATOM 0 HG LEU A 21 41.219 18.152 -6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 21 41.622 20.468 -5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 21 43.152 19.667 -5.857 1.00 0.00 H new ATOM 0 HD13 LEU A 21 42.436 20.864 -6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 21 39.517 19.906 -6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 21 40.318 20.314 -8.206 1.00 0.00 H new ATOM 0 HD23 LEU A 21 39.557 18.719 -7.995 1.00 0.00 H new ATOM 330 N ASP A 22 42.956 15.379 -9.361 1.00 0.00 N ATOM 331 CA ASP A 22 43.869 14.604 -10.194 1.00 0.00 C ATOM 332 C ASP A 22 43.278 14.393 -11.585 1.00 0.00 C ATOM 333 O ASP A 22 43.458 15.221 -12.478 1.00 0.00 O ATOM 334 CB ASP A 22 44.147 13.248 -9.543 1.00 0.00 C ATOM 335 CG ASP A 22 44.958 13.452 -8.261 1.00 0.00 C ATOM 336 OD1 ASP A 22 46.125 13.098 -8.260 1.00 0.00 O ATOM 337 OD2 ASP A 22 44.397 13.960 -7.305 1.00 0.00 O ATOM 0 H ASP A 22 42.730 14.951 -8.463 1.00 0.00 H new ATOM 0 HA ASP A 22 44.803 15.158 -10.290 1.00 0.00 H new ATOM 0 HB2 ASP A 22 43.208 12.743 -9.315 1.00 0.00 H new ATOM 0 HB3 ASP A 22 44.694 12.607 -10.234 1.00 0.00 H new ATOM 342 N HIS A 23 42.577 13.276 -11.762 1.00 0.00 N ATOM 343 CA HIS A 23 41.964 12.958 -13.051 1.00 0.00 C ATOM 344 C HIS A 23 40.650 13.714 -13.227 1.00 0.00 C ATOM 345 O HIS A 23 39.883 13.434 -14.148 1.00 0.00 O ATOM 346 CB HIS A 23 41.701 11.454 -13.145 1.00 0.00 C ATOM 347 CG HIS A 23 41.179 11.123 -14.516 1.00 0.00 C ATOM 348 ND1 HIS A 23 41.338 11.979 -15.594 1.00 0.00 N ATOM 349 CD2 HIS A 23 40.499 10.032 -14.999 1.00 0.00 C ATOM 350 CE1 HIS A 23 40.764 11.394 -16.662 1.00 0.00 C ATOM 351 NE2 HIS A 23 40.238 10.206 -16.355 1.00 0.00 N ATOM 0 H HIS A 23 42.419 12.579 -11.034 1.00 0.00 H new ATOM 0 HA HIS A 23 42.652 13.261 -13.841 1.00 0.00 H new ATOM 0 HB2 HIS A 23 42.619 10.900 -12.950 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.979 11.152 -12.386 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.211 9.170 -14.415 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.733 11.833 -17.648 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.750 9.564 -16.980 1.00 0.00 H new ATOM 359 N LEU A 24 40.397 14.672 -12.341 1.00 0.00 N ATOM 360 CA LEU A 24 39.170 15.459 -12.413 1.00 0.00 C ATOM 361 C LEU A 24 39.280 16.692 -11.516 1.00 0.00 C ATOM 362 O LEU A 24 39.696 17.762 -11.962 1.00 0.00 O ATOM 363 CB LEU A 24 37.976 14.590 -11.985 1.00 0.00 C ATOM 364 CG LEU A 24 36.697 15.435 -11.829 1.00 0.00 C ATOM 365 CD1 LEU A 24 36.473 16.303 -13.079 1.00 0.00 C ATOM 366 CD2 LEU A 24 35.501 14.497 -11.637 1.00 0.00 C ATOM 0 H LEU A 24 41.018 14.921 -11.571 1.00 0.00 H new ATOM 0 HA LEU A 24 39.017 15.793 -13.439 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.809 13.807 -12.725 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.204 14.094 -11.042 1.00 0.00 H new ATOM 0 HG LEU A 24 36.803 16.089 -10.964 1.00 0.00 H new ATOM 0 HD11 LEU A 24 35.566 16.894 -12.954 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.324 16.970 -13.216 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.370 15.661 -13.954 1.00 0.00 H new ATOM 0 HD21 LEU A 24 34.591 15.086 -11.526 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.407 13.845 -12.505 1.00 0.00 H new ATOM 0 HD23 LEU A 24 35.653 13.892 -10.743 1.00 0.00 H new