USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 9 MET CE :methyl -150:sc= -0.231 (180deg=-1.42!) USER MOD Single : A 12 CYS SG : rot -8:sc= -0.272 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.672! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.820 5.502 5.890 1.00 0.00 N ATOM 39 CA ILE A 5 16.170 5.433 6.434 1.00 0.00 C ATOM 40 C ILE A 5 16.568 3.987 6.719 1.00 0.00 C ATOM 41 O ILE A 5 17.690 3.573 6.424 1.00 0.00 O ATOM 42 CB ILE A 5 16.253 6.245 7.729 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.402 7.730 7.391 1.00 0.00 C ATOM 44 CG2 ILE A 5 17.462 5.786 8.546 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.266 8.519 8.044 1.00 0.00 C ATOM 0 HA ILE A 5 16.856 5.847 5.695 1.00 0.00 H new ATOM 0 HB ILE A 5 15.344 6.092 8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.365 8.099 7.744 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.383 7.872 6.310 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.519 6.365 9.468 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.357 4.728 8.788 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.372 5.937 7.965 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.372 9.577 7.803 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.309 8.156 7.670 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.306 8.387 9.125 1.00 0.00 H new ATOM 57 N PRO A 6 15.671 3.222 7.281 1.00 0.00 N ATOM 58 CA PRO A 6 15.923 1.792 7.615 1.00 0.00 C ATOM 59 C PRO A 6 16.532 1.028 6.441 1.00 0.00 C ATOM 60 O PRO A 6 17.262 0.057 6.635 1.00 0.00 O ATOM 61 CB PRO A 6 14.534 1.250 7.958 1.00 0.00 C ATOM 62 CG PRO A 6 13.744 2.435 8.402 1.00 0.00 C ATOM 63 CD PRO A 6 14.317 3.645 7.669 1.00 0.00 C ATOM 0 HA PRO A 6 16.640 1.681 8.428 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.074 0.773 7.093 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.589 0.498 8.745 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.687 2.305 8.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.817 2.566 9.482 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.716 3.905 6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.343 4.525 8.312 1.00 0.00 H new ATOM 80 N LEU A 8 14.645 1.534 3.075 1.00 0.00 N ATOM 81 CA LEU A 8 13.617 1.593 2.044 1.00 0.00 C ATOM 82 C LEU A 8 14.083 2.452 0.877 1.00 0.00 C ATOM 83 O LEU A 8 13.861 2.115 -0.284 1.00 0.00 O ATOM 84 CB LEU A 8 12.327 2.166 2.633 1.00 0.00 C ATOM 85 CG LEU A 8 12.078 1.556 4.020 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.593 1.667 4.370 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.497 0.086 4.026 1.00 0.00 C ATOM 0 HA LEU A 8 13.428 0.584 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.401 3.251 2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.487 1.950 1.973 1.00 0.00 H new ATOM 0 HG LEU A 8 12.667 2.098 4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.418 1.234 5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.298 2.716 4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.003 1.130 3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.317 -0.340 5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.916 -0.461 3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.557 0.009 3.785 1.00 0.00 H new ATOM 99 N MET A 9 14.724 3.564 1.204 1.00 0.00 N ATOM 100 CA MET A 9 15.220 4.479 0.179 1.00 0.00 C ATOM 101 C MET A 9 16.341 3.824 -0.623 1.00 0.00 C ATOM 102 O MET A 9 16.374 3.911 -1.850 1.00 0.00 O ATOM 103 CB MET A 9 15.746 5.761 0.827 1.00 0.00 C ATOM 104 CG MET A 9 16.113 5.499 2.284 1.00 0.00 C ATOM 105 SD MET A 9 16.993 6.928 2.959 1.00 0.00 S ATOM 106 CE MET A 9 18.516 6.721 2.006 1.00 0.00 C ATOM 0 H MET A 9 14.914 3.856 2.163 1.00 0.00 H new ATOM 0 HA MET A 9 14.395 4.722 -0.491 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.619 6.121 0.283 1.00 0.00 H new ATOM 0 HB3 MET A 9 14.990 6.544 0.769 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.212 5.306 2.867 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.737 4.608 2.357 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.359 7.105 2.580 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.672 5.663 1.795 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.436 7.270 1.068 1.00 0.00 H new ATOM 128 N GLY A 11 20.473 1.629 0.270 1.00 0.00 N ATOM 129 CA GLY A 11 21.734 1.696 0.999 1.00 0.00 C ATOM 130 C GLY A 11 21.644 0.946 2.323 1.00 0.00 C ATOM 131 O GLY A 11 22.200 1.381 3.333 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.532 1.271 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.995 2.738 1.185 1.00 0.00 H new ATOM 135 N CYS A 12 20.941 -0.181 2.313 1.00 0.00 N ATOM 136 CA CYS A 12 20.787 -0.986 3.520 1.00 0.00 C ATOM 137 C CYS A 12 20.825 -2.473 3.184 1.00 0.00 C ATOM 138 O CYS A 12 21.736 -2.945 2.504 1.00 0.00 O ATOM 139 CB CYS A 12 19.460 -0.651 4.204 1.00 0.00 C ATOM 140 SG CYS A 12 19.425 1.107 4.624 1.00 0.00 S ATOM 0 H CYS A 12 20.472 -0.556 1.489 1.00 0.00 H new ATOM 0 HA CYS A 12 21.613 -0.757 4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.627 -0.895 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.341 -1.253 5.105 1.00 0.00 H new ATOM 0 HG CYS A 12 20.592 1.631 4.394 1.00 0.00 H new ATOM 145 N GLY A 13 19.821 -3.207 3.667 1.00 0.00 N ATOM 146 CA GLY A 13 19.739 -4.638 3.417 1.00 0.00 C ATOM 147 C GLY A 13 18.320 -5.054 3.081 1.00 0.00 C ATOM 148 O GLY A 13 17.819 -6.053 3.592 1.00 0.00 O ATOM 0 H GLY A 13 19.058 -2.831 4.231 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.404 -4.905 2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.083 -5.184 4.296 1.00 0.00 H new ATOM 152 N TRP A 14 17.682 -4.287 2.206 1.00 0.00 N ATOM 153 CA TRP A 14 16.316 -4.590 1.796 1.00 0.00 C ATOM 154 C TRP A 14 16.271 -5.884 0.997 1.00 0.00 C ATOM 155 O TRP A 14 17.292 -6.356 0.502 1.00 0.00 O ATOM 156 CB TRP A 14 15.761 -3.440 0.952 1.00 0.00 C ATOM 157 CG TRP A 14 14.468 -2.976 1.535 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.184 -2.956 2.854 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.287 -2.461 0.849 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.893 -2.465 3.024 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.304 -2.148 1.815 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.978 -2.239 -0.505 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.059 -1.631 1.451 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.729 -1.720 -0.875 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.772 -1.417 0.100 1.00 0.00 C ATOM 0 H TRP A 14 18.084 -3.457 1.769 1.00 0.00 H new ATOM 0 HA TRP A 14 15.704 -4.712 2.690 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.476 -2.617 0.924 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.612 -3.768 -0.077 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.848 -3.269 3.646 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.438 -2.353 3.930 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.709 -2.470 -1.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.324 -1.398 2.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.504 -1.553 -1.918 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.812 -1.018 -0.191 1.00 0.00 H new ATOM 176 N LEU A 15 15.075 -6.448 0.865 1.00 0.00 N ATOM 177 CA LEU A 15 14.904 -7.684 0.114 1.00 0.00 C ATOM 178 C LEU A 15 15.286 -7.482 -1.349 1.00 0.00 C ATOM 179 O LEU A 15 15.090 -8.371 -2.181 1.00 0.00 O ATOM 180 CB LEU A 15 13.450 -8.148 0.207 1.00 0.00 C ATOM 181 CG LEU A 15 12.624 -7.479 -0.894 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.137 -7.752 -0.659 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.876 -5.969 -0.864 1.00 0.00 C ATOM 0 H LEU A 15 14.216 -6.071 1.266 1.00 0.00 H new ATOM 0 HA LEU A 15 15.558 -8.444 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.397 -9.232 0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.040 -7.898 1.186 1.00 0.00 H new ATOM 0 HG LEU A 15 12.915 -7.882 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.551 -7.275 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.957 -8.827 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.842 -7.349 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.290 -5.487 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.582 -5.570 0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.935 -5.773 -1.031 1.00 0.00 H new ATOM 206 N GLY A 17 18.000 -6.968 -4.279 1.00 0.00 N ATOM 207 CA GLY A 17 19.385 -7.298 -4.591 1.00 0.00 C ATOM 208 C GLY A 17 20.250 -6.043 -4.595 1.00 0.00 C ATOM 209 O GLY A 17 20.428 -5.403 -5.631 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.769 -8.008 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.438 -7.785 -5.565 1.00 0.00 H new ATOM 213 N LEU A 18 20.778 -5.690 -3.426 1.00 0.00 N ATOM 214 CA LEU A 18 21.617 -4.503 -3.305 1.00 0.00 C ATOM 215 C LEU A 18 20.755 -3.252 -3.172 1.00 0.00 C ATOM 216 O LEU A 18 21.220 -2.137 -3.414 1.00 0.00 O ATOM 217 CB LEU A 18 22.522 -4.371 -4.532 1.00 0.00 C ATOM 218 CG LEU A 18 23.977 -4.235 -4.081 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.099 -3.076 -3.090 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.423 -5.533 -3.403 1.00 0.00 C ATOM 0 H LEU A 18 20.641 -6.205 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 18 22.232 -4.607 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.410 -5.244 -5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.230 -3.501 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 18 24.609 -4.040 -4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.136 -2.980 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.780 -2.151 -3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.467 -3.270 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.460 -5.438 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.790 -5.727 -2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.337 -6.360 -4.108 1.00 0.00 H new ATOM 232 N CYS A 19 19.497 -3.442 -2.790 1.00 0.00 N ATOM 233 CA CYS A 19 18.576 -2.323 -2.631 1.00 0.00 C ATOM 234 C CYS A 19 18.232 -1.717 -3.987 1.00 0.00 C ATOM 235 O CYS A 19 18.990 -1.852 -4.948 1.00 0.00 O ATOM 236 CB CYS A 19 19.202 -1.252 -1.734 1.00 0.00 C ATOM 237 SG CYS A 19 18.690 0.390 -2.294 1.00 0.00 S ATOM 0 H CYS A 19 19.093 -4.356 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 19 17.661 -2.693 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 19 18.895 -1.406 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.289 -1.333 -1.759 1.00 0.00 H new ATOM 0 HG CYS A 19 19.216 1.295 -1.523 1.00 0.00 H new ATOM 242 N VAL A 20 17.085 -1.049 -4.056 1.00 0.00 N ATOM 243 CA VAL A 20 16.651 -0.423 -5.299 1.00 0.00 C ATOM 244 C VAL A 20 16.391 1.065 -5.091 1.00 0.00 C ATOM 245 O VAL A 20 15.719 1.460 -4.137 1.00 0.00 O ATOM 246 CB VAL A 20 15.376 -1.100 -5.806 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.771 -0.269 -6.939 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.714 -2.498 -6.326 1.00 0.00 C ATOM 0 H VAL A 20 16.444 -0.928 -3.272 1.00 0.00 H new ATOM 0 HA VAL A 20 17.444 -0.540 -6.038 1.00 0.00 H new ATOM 0 HB VAL A 20 14.658 -1.178 -4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.863 -0.752 -7.300 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.530 0.728 -6.570 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.489 -0.190 -7.756 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.806 -2.981 -6.687 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.432 -2.419 -7.142 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.145 -3.092 -5.520 1.00 0.00 H new