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 -144:sc= -4.77! (180deg=-7.09!) USER MOD Single : A 12 CYS SG : rot 180:sc= 0.627 USER MOD Single : A 19 CYS SG : rot 180:sc= -3.84! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.676 5.288 5.343 1.00 0.00 N ATOM 39 CA ILE A 5 15.832 5.241 6.233 1.00 0.00 C ATOM 40 C ILE A 5 16.202 3.792 6.552 1.00 0.00 C ATOM 41 O ILE A 5 17.338 3.369 6.334 1.00 0.00 O ATOM 42 CB ILE A 5 15.523 6.016 7.527 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.173 7.400 7.455 1.00 0.00 C ATOM 44 CG2 ILE A 5 16.079 5.269 8.746 1.00 0.00 C ATOM 45 CD1 ILE A 5 17.694 7.255 7.536 1.00 0.00 C ATOM 0 HA ILE A 5 16.682 5.708 5.735 1.00 0.00 H new ATOM 0 HB ILE A 5 14.442 6.110 7.629 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.893 7.897 6.526 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.813 8.025 8.272 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.852 5.831 9.652 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.622 4.281 8.807 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.159 5.163 8.646 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.157 8.241 7.485 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.964 6.776 8.477 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.046 6.645 6.704 1.00 0.00 H new ATOM 57 N PRO A 6 15.269 3.035 7.066 1.00 0.00 N ATOM 58 CA PRO A 6 15.499 1.605 7.429 1.00 0.00 C ATOM 59 C PRO A 6 16.063 0.794 6.266 1.00 0.00 C ATOM 60 O PRO A 6 16.913 -0.076 6.457 1.00 0.00 O ATOM 61 CB PRO A 6 14.108 1.095 7.816 1.00 0.00 C ATOM 62 CG PRO A 6 13.330 2.311 8.195 1.00 0.00 C ATOM 63 CD PRO A 6 13.892 3.459 7.360 1.00 0.00 C ATOM 0 HA PRO A 6 16.234 1.506 8.228 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.637 0.571 6.985 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.165 0.391 8.646 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.268 2.170 7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.430 2.520 9.260 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.316 3.609 6.447 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.872 4.401 7.909 1.00 0.00 H new ATOM 80 N LEU A 8 14.527 1.639 2.501 1.00 0.00 N ATOM 81 CA LEU A 8 13.536 1.826 1.455 1.00 0.00 C ATOM 82 C LEU A 8 14.123 2.668 0.329 1.00 0.00 C ATOM 83 O LEU A 8 13.911 2.380 -0.849 1.00 0.00 O ATOM 84 CB LEU A 8 12.292 2.493 2.040 1.00 0.00 C ATOM 85 CG LEU A 8 12.056 1.993 3.478 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.581 2.168 3.841 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.436 0.506 3.608 1.00 0.00 C ATOM 0 HA LEU A 8 13.251 0.857 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.414 3.576 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.423 2.269 1.421 1.00 0.00 H new ATOM 0 HG LEU A 8 12.681 2.576 4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.412 1.815 4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.312 3.222 3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.965 1.592 3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.261 0.174 4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.827 -0.086 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.489 0.377 3.359 1.00 0.00 H new ATOM 99 N MET A 9 14.885 3.692 0.699 1.00 0.00 N ATOM 100 CA MET A 9 15.522 4.545 -0.296 1.00 0.00 C ATOM 101 C MET A 9 16.562 3.742 -1.060 1.00 0.00 C ATOM 102 O MET A 9 16.693 3.868 -2.276 1.00 0.00 O ATOM 103 CB MET A 9 16.203 5.740 0.369 1.00 0.00 C ATOM 104 CG MET A 9 16.624 5.372 1.793 1.00 0.00 C ATOM 105 SD MET A 9 17.645 6.700 2.479 1.00 0.00 S ATOM 106 CE MET A 9 18.179 5.830 3.973 1.00 0.00 C ATOM 0 H MET A 9 15.075 3.949 1.668 1.00 0.00 H new ATOM 0 HA MET A 9 14.755 4.912 -0.978 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.075 6.042 -0.211 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.523 6.592 0.390 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.743 5.217 2.416 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.181 4.435 1.789 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.248 6.536 4.800 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.456 5.052 4.219 1.00 0.00 H new ATOM 0 HE3 MET A 9 19.155 5.377 3.801 1.00 0.00 H new ATOM 128 N GLY A 11 20.553 1.326 -0.308 1.00 0.00 N ATOM 129 CA GLY A 11 21.883 1.455 0.287 1.00 0.00 C ATOM 130 C GLY A 11 21.963 0.755 1.640 1.00 0.00 C ATOM 131 O GLY A 11 22.953 0.885 2.361 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.627 1.031 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.128 2.510 0.408 1.00 0.00 H new ATOM 135 N CYS A 12 20.918 0.012 1.978 1.00 0.00 N ATOM 136 CA CYS A 12 20.873 -0.713 3.247 1.00 0.00 C ATOM 137 C CYS A 12 21.152 -2.188 3.025 1.00 0.00 C ATOM 138 O CYS A 12 22.282 -2.660 3.155 1.00 0.00 O ATOM 139 CB CYS A 12 19.482 -0.584 3.857 1.00 0.00 C ATOM 140 SG CYS A 12 18.291 -0.322 2.532 1.00 0.00 S ATOM 0 H CYS A 12 20.090 -0.106 1.394 1.00 0.00 H new ATOM 0 HA CYS A 12 21.627 -0.290 3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.231 -1.484 4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.454 0.248 4.560 1.00 0.00 H new ATOM 0 HG CYS A 12 17.098 -0.212 3.036 1.00 0.00 H new ATOM 145 N GLY A 13 20.089 -2.901 2.692 1.00 0.00 N ATOM 146 CA GLY A 13 20.161 -4.334 2.442 1.00 0.00 C ATOM 147 C GLY A 13 18.767 -4.904 2.372 1.00 0.00 C ATOM 148 O GLY A 13 18.473 -5.966 2.922 1.00 0.00 O ATOM 0 H GLY A 13 19.154 -2.506 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.690 -4.525 1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.726 -4.824 3.235 1.00 0.00 H new ATOM 152 N TRP A 14 17.915 -4.175 1.676 1.00 0.00 N ATOM 153 CA TRP A 14 16.540 -4.578 1.504 1.00 0.00 C ATOM 154 C TRP A 14 16.459 -5.861 0.716 1.00 0.00 C ATOM 155 O TRP A 14 17.421 -6.280 0.073 1.00 0.00 O ATOM 156 CB TRP A 14 15.772 -3.474 0.776 1.00 0.00 C ATOM 157 CG TRP A 14 14.628 -3.033 1.618 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.612 -3.058 2.967 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.339 -2.502 1.199 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.389 -2.582 3.410 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.570 -2.226 2.354 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.771 -2.240 -0.058 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.279 -1.703 2.261 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.474 -1.713 -0.155 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.729 -1.446 1.002 1.00 0.00 C ATOM 0 H TRP A 14 18.157 -3.296 1.219 1.00 0.00 H new ATOM 0 HA TRP A 14 16.097 -4.746 2.486 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.432 -2.632 0.569 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.411 -3.840 -0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.421 -3.394 3.598 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.125 -2.504 4.392 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.336 -2.445 -0.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.709 -1.498 3.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.047 -1.512 -1.127 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.731 -1.042 0.921 1.00 0.00 H new ATOM 176 N LEU A 15 15.293 -6.472 0.764 1.00 0.00 N ATOM 177 CA LEU A 15 15.063 -7.705 0.049 1.00 0.00 C ATOM 178 C LEU A 15 15.350 -7.506 -1.435 1.00 0.00 C ATOM 179 O LEU A 15 15.302 -8.453 -2.220 1.00 0.00 O ATOM 180 CB LEU A 15 13.613 -8.128 0.244 1.00 0.00 C ATOM 181 CG LEU A 15 12.709 -7.237 -0.610 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.244 -7.568 -0.325 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.978 -5.768 -0.265 1.00 0.00 C ATOM 0 H LEU A 15 14.490 -6.132 1.293 1.00 0.00 H new ATOM 0 HA LEU A 15 15.726 -8.480 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.486 -9.173 -0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.336 -8.046 1.295 1.00 0.00 H new ATOM 0 HG LEU A 15 12.918 -7.411 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.602 -6.932 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.054 -8.614 -0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.030 -7.395 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.336 -5.129 -0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.767 -5.598 0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.022 -5.532 -0.469 1.00 0.00 H new ATOM 206 N GLY A 17 17.741 -6.260 -4.746 1.00 0.00 N ATOM 207 CA GLY A 17 19.114 -6.555 -5.136 1.00 0.00 C ATOM 208 C GLY A 17 20.060 -5.543 -4.504 1.00 0.00 C ATOM 209 O GLY A 17 20.203 -4.423 -4.993 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.382 -7.563 -4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.208 -6.525 -6.222 1.00 0.00 H new ATOM 213 N LEU A 18 20.690 -5.938 -3.404 1.00 0.00 N ATOM 214 CA LEU A 18 21.601 -5.047 -2.700 1.00 0.00 C ATOM 215 C LEU A 18 20.826 -3.878 -2.100 1.00 0.00 C ATOM 216 O LEU A 18 21.396 -3.016 -1.432 1.00 0.00 O ATOM 217 CB LEU A 18 22.667 -4.521 -3.666 1.00 0.00 C ATOM 218 CG LEU A 18 23.640 -3.613 -2.912 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.265 -4.387 -1.751 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.743 -3.146 -3.863 1.00 0.00 C ATOM 0 H LEU A 18 20.588 -6.862 -2.984 1.00 0.00 H new ATOM 0 HA LEU A 18 22.088 -5.601 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.206 -5.354 -4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.195 -3.969 -4.479 1.00 0.00 H new ATOM 0 HG LEU A 18 23.102 -2.748 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.958 -3.740 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.480 -4.721 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.803 -5.253 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.437 -2.499 -3.326 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.280 -4.012 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.299 -2.594 -4.692 1.00 0.00 H new ATOM 232 N CYS A 19 19.517 -3.866 -2.339 1.00 0.00 N ATOM 233 CA CYS A 19 18.657 -2.810 -1.816 1.00 0.00 C ATOM 234 C CYS A 19 17.328 -2.785 -2.566 1.00 0.00 C ATOM 235 O CYS A 19 16.294 -3.180 -2.026 1.00 0.00 O ATOM 236 CB CYS A 19 19.358 -1.453 -1.943 1.00 0.00 C ATOM 237 SG CYS A 19 18.167 -0.184 -2.448 1.00 0.00 S ATOM 0 H CYS A 19 19.031 -4.574 -2.890 1.00 0.00 H new ATOM 0 HA CYS A 19 18.458 -3.011 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.812 -1.179 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.164 -1.518 -2.674 1.00 0.00 H new ATOM 0 HG CYS A 19 18.772 0.962 -2.550 1.00 0.00 H new ATOM 242 N VAL A 20 17.361 -2.319 -3.810 1.00 0.00 N ATOM 243 CA VAL A 20 16.152 -2.247 -4.621 1.00 0.00 C ATOM 244 C VAL A 20 16.458 -1.676 -6.003 1.00 0.00 C ATOM 245 O VAL A 20 15.668 -1.826 -6.935 1.00 0.00 O ATOM 246 CB VAL A 20 15.106 -1.375 -3.920 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.315 0.091 -4.305 1.00 0.00 C ATOM 248 CG2 VAL A 20 13.705 -1.817 -4.350 1.00 0.00 C ATOM 0 H VAL A 20 18.206 -1.988 -4.276 1.00 0.00 H new ATOM 0 HA VAL A 20 15.760 -3.257 -4.744 1.00 0.00 H new ATOM 0 HB VAL A 20 15.210 -1.484 -2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.569 0.709 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.312 0.408 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.213 0.202 -5.385 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.959 -1.197 -3.852 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.605 -1.708 -5.430 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.552 -2.861 -4.075 1.00 0.00 H new