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= -0.0948 (180deg=-0.981) USER MOD Single : A 12 CYS SG : rot 131:sc= -0.806 USER MOD Single : A 19 CYS SG : rot 159:sc= -0.113 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 13.012 4.994 3.682 1.00 0.00 N ATOM 39 CA ILE A 5 13.970 5.000 4.780 1.00 0.00 C ATOM 40 C ILE A 5 14.370 3.572 5.146 1.00 0.00 C ATOM 41 O ILE A 5 15.530 3.187 5.003 1.00 0.00 O ATOM 42 CB ILE A 5 13.362 5.709 5.995 1.00 0.00 C ATOM 43 CG1 ILE A 5 13.658 7.208 5.906 1.00 0.00 C ATOM 44 CG2 ILE A 5 13.967 5.150 7.285 1.00 0.00 C ATOM 45 CD1 ILE A 5 13.172 7.900 7.182 1.00 0.00 C ATOM 0 HA ILE A 5 14.864 5.538 4.465 1.00 0.00 H new ATOM 0 HB ILE A 5 12.285 5.543 6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.728 7.371 5.776 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.162 7.637 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.529 5.660 8.143 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.758 4.082 7.352 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.045 5.309 7.280 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.382 8.968 7.120 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.098 7.748 7.292 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.689 7.478 8.044 1.00 0.00 H new ATOM 57 N PRO A 6 13.432 2.790 5.612 1.00 0.00 N ATOM 58 CA PRO A 6 13.687 1.374 6.009 1.00 0.00 C ATOM 59 C PRO A 6 14.015 0.485 4.812 1.00 0.00 C ATOM 60 O PRO A 6 13.250 -0.415 4.472 1.00 0.00 O ATOM 61 CB PRO A 6 12.377 0.930 6.663 1.00 0.00 C ATOM 62 CG PRO A 6 11.330 1.853 6.135 1.00 0.00 C ATOM 63 CD PRO A 6 12.029 3.173 5.815 1.00 0.00 C ATOM 0 HA PRO A 6 14.550 1.293 6.670 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.147 -0.106 6.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 12.441 0.991 7.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.862 1.437 5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.539 2.002 6.870 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.610 3.641 4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.924 3.888 6.631 1.00 0.00 H new ATOM 80 N LEU A 8 14.395 1.658 1.813 1.00 0.00 N ATOM 81 CA LEU A 8 13.748 2.244 0.653 1.00 0.00 C ATOM 82 C LEU A 8 14.742 3.104 -0.118 1.00 0.00 C ATOM 83 O LEU A 8 14.899 2.959 -1.331 1.00 0.00 O ATOM 84 CB LEU A 8 12.554 3.091 1.093 1.00 0.00 C ATOM 85 CG LEU A 8 11.442 2.180 1.626 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.750 1.479 0.457 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.035 1.130 2.576 1.00 0.00 C ATOM 0 HA LEU A 8 13.393 1.444 0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.861 3.796 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.184 3.679 0.253 1.00 0.00 H new ATOM 0 HG LEU A 8 10.716 2.784 2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.960 0.832 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.318 2.225 -0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.478 0.880 -0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.239 0.487 2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.767 0.526 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.521 1.630 3.414 1.00 0.00 H new ATOM 99 N MET A 9 15.421 3.988 0.602 1.00 0.00 N ATOM 100 CA MET A 9 16.415 4.857 -0.018 1.00 0.00 C ATOM 101 C MET A 9 17.558 4.015 -0.554 1.00 0.00 C ATOM 102 O MET A 9 18.070 4.257 -1.648 1.00 0.00 O ATOM 103 CB MET A 9 16.973 5.857 0.998 1.00 0.00 C ATOM 104 CG MET A 9 16.750 5.343 2.422 1.00 0.00 C ATOM 105 SD MET A 9 17.573 6.449 3.596 1.00 0.00 S ATOM 106 CE MET A 9 16.482 7.875 3.370 1.00 0.00 C ATOM 0 H MET A 9 15.304 4.122 1.606 1.00 0.00 H new ATOM 0 HA MET A 9 15.934 5.405 -0.828 1.00 0.00 H new ATOM 0 HB2 MET A 9 18.038 6.010 0.821 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.486 6.824 0.872 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.683 5.293 2.639 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.144 4.331 2.521 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.435 8.447 4.296 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.871 8.508 2.572 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.483 7.530 3.105 1.00 0.00 H new ATOM 128 N GLY A 11 20.808 0.974 1.028 1.00 0.00 N ATOM 129 CA GLY A 11 21.857 0.821 2.030 1.00 0.00 C ATOM 130 C GLY A 11 21.268 0.426 3.380 1.00 0.00 C ATOM 131 O GLY A 11 21.231 1.230 4.312 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.569 0.063 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.409 1.755 2.129 1.00 0.00 H new ATOM 135 N CYS A 12 20.806 -0.814 3.474 1.00 0.00 N ATOM 136 CA CYS A 12 20.212 -1.311 4.711 1.00 0.00 C ATOM 137 C CYS A 12 20.171 -2.836 4.710 1.00 0.00 C ATOM 138 O CYS A 12 20.052 -3.465 5.762 1.00 0.00 O ATOM 139 CB CYS A 12 18.784 -0.787 4.843 1.00 0.00 C ATOM 140 SG CYS A 12 17.766 -1.560 3.568 1.00 0.00 S ATOM 0 H CYS A 12 20.830 -1.493 2.713 1.00 0.00 H new ATOM 0 HA CYS A 12 20.821 -0.965 5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.388 -1.014 5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 12 18.767 0.297 4.734 1.00 0.00 H new ATOM 0 HG CYS A 12 16.686 -2.041 4.108 1.00 0.00 H new ATOM 145 N GLY A 13 20.246 -3.419 3.521 1.00 0.00 N ATOM 146 CA GLY A 13 20.191 -4.867 3.383 1.00 0.00 C ATOM 147 C GLY A 13 18.760 -5.319 3.224 1.00 0.00 C ATOM 148 O GLY A 13 18.355 -6.370 3.722 1.00 0.00 O ATOM 0 H GLY A 13 20.345 -2.913 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.778 -5.180 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.635 -5.341 4.259 1.00 0.00 H new ATOM 152 N TRP A 14 18.004 -4.509 2.506 1.00 0.00 N ATOM 153 CA TRP A 14 16.615 -4.804 2.248 1.00 0.00 C ATOM 154 C TRP A 14 16.486 -6.069 1.435 1.00 0.00 C ATOM 155 O TRP A 14 17.430 -6.504 0.776 1.00 0.00 O ATOM 156 CB TRP A 14 15.975 -3.637 1.496 1.00 0.00 C ATOM 157 CG TRP A 14 14.786 -3.162 2.253 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.628 -3.280 3.588 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.595 -2.497 1.750 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.401 -2.743 3.938 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.729 -2.244 2.838 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.185 -2.096 0.465 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.497 -1.619 2.656 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.948 -1.462 0.281 1.00 0.00 C ATOM 165 CH2 TRP A 14 11.107 -1.226 1.373 1.00 0.00 C ATOM 0 H TRP A 14 18.335 -3.638 2.091 1.00 0.00 H new ATOM 0 HA TRP A 14 16.103 -4.949 3.199 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.694 -2.826 1.378 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.682 -3.951 0.494 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.340 -3.720 4.270 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.037 -2.719 4.891 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.827 -2.278 -0.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.848 -1.440 3.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.643 -1.155 -0.708 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.154 -0.739 1.225 1.00 0.00 H new ATOM 176 N LEU A 15 15.303 -6.648 1.482 1.00 0.00 N ATOM 177 CA LEU A 15 15.035 -7.860 0.743 1.00 0.00 C ATOM 178 C LEU A 15 15.588 -7.743 -0.672 1.00 0.00 C ATOM 179 O LEU A 15 15.686 -8.736 -1.393 1.00 0.00 O ATOM 180 CB LEU A 15 13.530 -8.102 0.693 1.00 0.00 C ATOM 181 CG LEU A 15 12.853 -6.987 -0.109 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.359 -7.288 -0.239 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.040 -5.647 0.609 1.00 0.00 C ATOM 0 H LEU A 15 14.514 -6.297 2.025 1.00 0.00 H new ATOM 0 HA LEU A 15 15.521 -8.699 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.323 -9.069 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.124 -8.134 1.704 1.00 0.00 H new ATOM 0 HG LEU A 15 13.304 -6.932 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.876 -6.495 -0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.223 -8.239 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.912 -7.345 0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.557 -4.856 0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.592 -5.700 1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.104 -5.429 0.702 1.00 0.00 H new ATOM 206 N GLY A 17 18.306 -7.421 -3.506 1.00 0.00 N ATOM 207 CA GLY A 17 19.668 -7.922 -3.643 1.00 0.00 C ATOM 208 C GLY A 17 20.672 -6.779 -3.561 1.00 0.00 C ATOM 209 O GLY A 17 21.735 -6.913 -2.955 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.874 -8.650 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.776 -8.440 -4.596 1.00 0.00 H new ATOM 213 N LEU A 18 20.323 -5.653 -4.174 1.00 0.00 N ATOM 214 CA LEU A 18 21.194 -4.485 -4.167 1.00 0.00 C ATOM 215 C LEU A 18 20.470 -3.301 -3.529 1.00 0.00 C ATOM 216 O LEU A 18 20.885 -2.151 -3.669 1.00 0.00 O ATOM 217 CB LEU A 18 21.610 -4.142 -5.602 1.00 0.00 C ATOM 218 CG LEU A 18 22.664 -3.033 -5.591 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.882 -3.495 -4.790 1.00 0.00 C ATOM 220 CD2 LEU A 18 23.090 -2.726 -7.028 1.00 0.00 C ATOM 0 H LEU A 18 19.447 -5.525 -4.680 1.00 0.00 H new ATOM 0 HA LEU A 18 22.088 -4.705 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.008 -5.028 -6.096 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.740 -3.822 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 18 22.245 -2.137 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.633 -2.705 -4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.581 -3.720 -3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.302 -4.390 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.841 -1.936 -7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.510 -3.623 -7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.223 -2.400 -7.603 1.00 0.00 H new ATOM 232 N CYS A 19 19.375 -3.594 -2.831 1.00 0.00 N ATOM 233 CA CYS A 19 18.591 -2.552 -2.180 1.00 0.00 C ATOM 234 C CYS A 19 17.744 -1.806 -3.208 1.00 0.00 C ATOM 235 O CYS A 19 16.592 -1.464 -2.947 1.00 0.00 O ATOM 236 CB CYS A 19 19.522 -1.573 -1.451 1.00 0.00 C ATOM 237 SG CYS A 19 19.183 0.123 -1.986 1.00 0.00 S ATOM 0 H CYS A 19 19.014 -4.539 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 19 17.926 -3.016 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.380 -1.658 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.562 -1.826 -1.657 1.00 0.00 H new ATOM 0 HG CYS A 19 19.623 0.957 -1.091 1.00 0.00 H new ATOM 242 N VAL A 20 18.328 -1.554 -4.376 1.00 0.00 N ATOM 243 CA VAL A 20 17.622 -0.843 -5.435 1.00 0.00 C ATOM 244 C VAL A 20 17.252 0.564 -4.978 1.00 0.00 C ATOM 245 O VAL A 20 16.444 0.739 -4.066 1.00 0.00 O ATOM 246 CB VAL A 20 16.354 -1.606 -5.822 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.824 -1.074 -7.154 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.676 -3.095 -5.959 1.00 0.00 C ATOM 0 H VAL A 20 19.281 -1.830 -4.611 1.00 0.00 H new ATOM 0 HA VAL A 20 18.280 -0.771 -6.301 1.00 0.00 H new ATOM 0 HB VAL A 20 15.598 -1.468 -5.049 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.920 -1.618 -7.429 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.593 -0.013 -7.056 1.00 0.00 H new ATOM 0 HG13 VAL A 20 16.580 -1.211 -7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.772 -3.639 -6.235 1.00 0.00 H new ATOM 0 HG22 VAL A 20 17.433 -3.234 -6.731 1.00 0.00 H new ATOM 0 HG23 VAL A 20 17.052 -3.475 -5.009 1.00 0.00 H new