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 -137:sc= -0.777 (180deg=-2.17!) USER MOD Single : A 12 CYS SG : rot -7:sc= -2.37! USER MOD Single : A 19 CYS SG : rot 180:sc= -1.6! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.354 5.548 5.799 1.00 0.00 N ATOM 39 CA ILE A 5 15.749 5.538 6.225 1.00 0.00 C ATOM 40 C ILE A 5 16.213 4.121 6.552 1.00 0.00 C ATOM 41 O ILE A 5 17.324 3.728 6.197 1.00 0.00 O ATOM 42 CB ILE A 5 15.930 6.423 7.456 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.838 7.894 7.044 1.00 0.00 C ATOM 44 CG2 ILE A 5 17.303 6.157 8.075 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.564 8.751 8.281 1.00 0.00 C ATOM 0 HA ILE A 5 16.352 5.924 5.403 1.00 0.00 H new ATOM 0 HB ILE A 5 15.150 6.198 8.183 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.767 8.209 6.568 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.043 8.029 6.311 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.434 6.788 8.954 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.374 5.109 8.367 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.081 6.384 7.346 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.498 9.799 7.990 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.624 8.441 8.737 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.375 8.624 8.998 1.00 0.00 H new ATOM 57 N PRO A 6 15.392 3.352 7.220 1.00 0.00 N ATOM 58 CA PRO A 6 15.739 1.955 7.600 1.00 0.00 C ATOM 59 C PRO A 6 16.387 1.185 6.451 1.00 0.00 C ATOM 60 O PRO A 6 17.094 0.204 6.676 1.00 0.00 O ATOM 61 CB PRO A 6 14.392 1.342 7.985 1.00 0.00 C ATOM 62 CG PRO A 6 13.548 2.489 8.436 1.00 0.00 C ATOM 63 CD PRO A 6 14.049 3.730 7.694 1.00 0.00 C ATOM 0 HA PRO A 6 16.473 1.919 8.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.937 0.829 7.137 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.509 0.604 8.779 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.497 2.305 8.214 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.627 2.626 9.514 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.392 3.989 6.864 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.089 4.598 8.352 1.00 0.00 H new ATOM 80 N LEU A 8 14.653 1.643 3.037 1.00 0.00 N ATOM 81 CA LEU A 8 13.695 1.760 1.957 1.00 0.00 C ATOM 82 C LEU A 8 14.229 2.697 0.870 1.00 0.00 C ATOM 83 O LEU A 8 14.014 2.466 -0.319 1.00 0.00 O ATOM 84 CB LEU A 8 12.382 2.301 2.505 1.00 0.00 C ATOM 85 CG LEU A 8 12.069 1.631 3.850 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.595 1.843 4.191 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.370 0.129 3.788 1.00 0.00 C ATOM 0 HA LEU A 8 13.531 0.776 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.447 3.382 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.575 2.112 1.797 1.00 0.00 H new ATOM 0 HG LEU A 8 12.696 2.080 4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.370 1.368 5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.387 2.911 4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.974 1.402 3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.142 -0.328 4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.758 -0.333 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.424 -0.022 3.556 1.00 0.00 H new ATOM 99 N MET A 9 14.909 3.762 1.295 1.00 0.00 N ATOM 100 CA MET A 9 15.453 4.742 0.354 1.00 0.00 C ATOM 101 C MET A 9 16.440 4.086 -0.602 1.00 0.00 C ATOM 102 O MET A 9 16.396 4.319 -1.809 1.00 0.00 O ATOM 103 CB MET A 9 16.169 5.866 1.111 1.00 0.00 C ATOM 104 CG MET A 9 15.565 6.021 2.505 1.00 0.00 C ATOM 105 SD MET A 9 16.254 7.496 3.300 1.00 0.00 S ATOM 106 CE MET A 9 17.925 6.855 3.576 1.00 0.00 C ATOM 0 H MET A 9 15.095 3.968 2.277 1.00 0.00 H new ATOM 0 HA MET A 9 14.620 5.153 -0.216 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.233 5.643 1.189 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.079 6.802 0.560 1.00 0.00 H new ATOM 0 HG2 MET A 9 14.480 6.105 2.436 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.779 5.137 3.106 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.261 7.133 4.575 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.918 5.769 3.484 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.604 7.277 2.835 1.00 0.00 H new ATOM 128 N GLY A 11 19.976 1.774 0.691 1.00 0.00 N ATOM 129 CA GLY A 11 21.281 1.757 1.343 1.00 0.00 C ATOM 130 C GLY A 11 21.196 1.070 2.703 1.00 0.00 C ATOM 131 O GLY A 11 21.510 1.665 3.733 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.002 1.237 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.644 2.777 1.467 1.00 0.00 H new ATOM 135 N CYS A 12 20.759 -0.185 2.694 1.00 0.00 N ATOM 136 CA CYS A 12 20.622 -0.948 3.929 1.00 0.00 C ATOM 137 C CYS A 12 20.669 -2.445 3.644 1.00 0.00 C ATOM 138 O CYS A 12 21.650 -2.952 3.099 1.00 0.00 O ATOM 139 CB CYS A 12 19.297 -0.592 4.596 1.00 0.00 C ATOM 140 SG CYS A 12 19.278 1.175 4.958 1.00 0.00 S ATOM 0 H CYS A 12 20.495 -0.693 1.850 1.00 0.00 H new ATOM 0 HA CYS A 12 21.449 -0.697 4.593 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.465 -0.851 3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.172 -1.166 5.514 1.00 0.00 H new ATOM 0 HG CYS A 12 20.445 1.685 4.694 1.00 0.00 H new ATOM 145 N GLY A 13 19.600 -3.147 4.005 1.00 0.00 N ATOM 146 CA GLY A 13 19.527 -4.580 3.775 1.00 0.00 C ATOM 147 C GLY A 13 18.121 -4.987 3.406 1.00 0.00 C ATOM 148 O GLY A 13 17.561 -5.934 3.959 1.00 0.00 O ATOM 0 H GLY A 13 18.777 -2.747 4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.214 -4.861 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.843 -5.114 4.671 1.00 0.00 H new ATOM 152 N TRP A 14 17.563 -4.264 2.454 1.00 0.00 N ATOM 153 CA TRP A 14 16.226 -4.545 1.988 1.00 0.00 C ATOM 154 C TRP A 14 16.191 -5.889 1.292 1.00 0.00 C ATOM 155 O TRP A 14 17.219 -6.403 0.851 1.00 0.00 O ATOM 156 CB TRP A 14 15.771 -3.437 1.035 1.00 0.00 C ATOM 157 CG TRP A 14 14.474 -2.887 1.522 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.120 -2.804 2.818 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.363 -2.344 0.753 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.844 -2.274 2.898 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.340 -1.968 1.649 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.146 -2.152 -0.621 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.137 -1.421 1.196 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.941 -1.600 -1.080 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.937 -1.238 -0.173 1.00 0.00 C ATOM 0 H TRP A 14 18.018 -3.478 1.990 1.00 0.00 H new ATOM 0 HA TRP A 14 15.547 -4.580 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.522 -2.648 0.988 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.658 -3.831 0.025 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.731 -3.102 3.657 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.338 -2.127 3.772 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.912 -2.431 -1.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.367 -1.142 1.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.786 -1.453 -2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.009 -0.818 -0.533 1.00 0.00 H new ATOM 176 N LEU A 15 15.000 -6.450 1.193 1.00 0.00 N ATOM 177 CA LEU A 15 14.831 -7.736 0.544 1.00 0.00 C ATOM 178 C LEU A 15 15.524 -7.748 -0.818 1.00 0.00 C ATOM 179 O LEU A 15 15.607 -8.789 -1.469 1.00 0.00 O ATOM 180 CB LEU A 15 13.339 -8.019 0.382 1.00 0.00 C ATOM 181 CG LEU A 15 12.842 -7.400 -0.923 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.328 -7.583 -1.031 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.176 -5.905 -0.929 1.00 0.00 C ATOM 0 H LEU A 15 14.139 -6.037 1.552 1.00 0.00 H new ATOM 0 HA LEU A 15 15.286 -8.512 1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.160 -9.094 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.786 -7.607 1.226 1.00 0.00 H new ATOM 0 HG LEU A 15 13.326 -7.889 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.974 -7.141 -1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.088 -8.646 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.841 -7.092 -0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.824 -5.457 -1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.687 -5.420 -0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.255 -5.773 -0.849 1.00 0.00 H new ATOM 206 N GLY A 17 18.693 -7.410 -3.391 1.00 0.00 N ATOM 207 CA GLY A 17 20.094 -7.817 -3.385 1.00 0.00 C ATOM 208 C GLY A 17 21.005 -6.607 -3.221 1.00 0.00 C ATOM 209 O GLY A 17 21.993 -6.653 -2.487 1.00 0.00 O ATOM 0 HA2 GLY A 17 20.269 -8.523 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.332 -8.334 -4.315 1.00 0.00 H new ATOM 213 N LEU A 18 20.663 -5.524 -3.908 1.00 0.00 N ATOM 214 CA LEU A 18 21.452 -4.298 -3.835 1.00 0.00 C ATOM 215 C LEU A 18 20.543 -3.096 -3.605 1.00 0.00 C ATOM 216 O LEU A 18 20.777 -2.015 -4.146 1.00 0.00 O ATOM 217 CB LEU A 18 22.241 -4.109 -5.133 1.00 0.00 C ATOM 218 CG LEU A 18 23.304 -5.202 -5.248 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.936 -5.156 -6.640 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.387 -4.972 -4.191 1.00 0.00 C ATOM 0 H LEU A 18 19.849 -5.468 -4.520 1.00 0.00 H new ATOM 0 HA LEU A 18 22.147 -4.379 -2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.568 -4.150 -5.989 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.712 -3.126 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 18 22.841 -6.176 -5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.694 -5.935 -6.722 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.166 -5.318 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.399 -4.182 -6.797 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.146 -5.751 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.849 -3.998 -4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.939 -5.004 -3.198 1.00 0.00 H new ATOM 232 N CYS A 19 19.500 -3.295 -2.806 1.00 0.00 N ATOM 233 CA CYS A 19 18.554 -2.224 -2.515 1.00 0.00 C ATOM 234 C CYS A 19 17.726 -1.896 -3.755 1.00 0.00 C ATOM 235 O CYS A 19 18.084 -2.276 -4.869 1.00 0.00 O ATOM 236 CB CYS A 19 19.300 -0.974 -2.042 1.00 0.00 C ATOM 237 SG CYS A 19 18.462 0.507 -2.660 1.00 0.00 S ATOM 0 H CYS A 19 19.289 -4.183 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 19 17.885 -2.559 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.340 -0.953 -0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.330 -0.996 -2.399 1.00 0.00 H new ATOM 0 HG CYS A 19 19.097 1.566 -2.254 1.00 0.00 H new ATOM 242 N VAL A 20 16.619 -1.191 -3.551 1.00 0.00 N ATOM 243 CA VAL A 20 15.748 -0.822 -4.660 1.00 0.00 C ATOM 244 C VAL A 20 15.579 0.692 -4.730 1.00 0.00 C ATOM 245 O VAL A 20 15.302 1.343 -3.724 1.00 0.00 O ATOM 246 CB VAL A 20 14.383 -1.482 -4.482 1.00 0.00 C ATOM 247 CG1 VAL A 20 13.400 -0.904 -5.502 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.524 -2.991 -4.694 1.00 0.00 C ATOM 0 H VAL A 20 16.306 -0.866 -2.636 1.00 0.00 H new ATOM 0 HA VAL A 20 16.203 -1.165 -5.589 1.00 0.00 H new ATOM 0 HB VAL A 20 14.008 -1.290 -3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 20 12.425 -1.375 -5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.306 0.171 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 20 13.767 -1.096 -6.510 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.552 -3.468 -4.568 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.896 -3.184 -5.700 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.225 -3.397 -3.965 1.00 0.00 H new