USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 THR OG1 : rot 160:sc= -1.22 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.039 1.730 -0.849 1.00 0.00 N ATOM 12 CA CYS A 2 4.880 2.918 -0.916 1.00 0.00 C ATOM 13 C CYS A 2 6.000 2.735 -1.935 1.00 0.00 C ATOM 14 O CYS A 2 6.272 1.620 -2.381 1.00 0.00 O ATOM 15 CB CYS A 2 5.473 3.227 0.460 1.00 0.00 C ATOM 16 SG CYS A 2 4.229 3.547 1.752 1.00 0.00 S ATOM 0 HA CYS A 2 4.258 3.755 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.097 2.389 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.125 4.096 0.376 1.00 0.00 H new ATOM 21 N PHE A 3 6.647 3.837 -2.300 1.00 0.00 N ATOM 22 CA PHE A 3 7.737 3.799 -3.268 1.00 0.00 C ATOM 23 C PHE A 3 8.732 4.927 -3.010 1.00 0.00 C ATOM 24 O PHE A 3 8.343 6.070 -2.766 1.00 0.00 O ATOM 25 CB PHE A 3 7.188 3.904 -4.692 1.00 0.00 C ATOM 26 CG PHE A 3 5.723 4.233 -4.747 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.772 3.226 -4.726 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.298 5.550 -4.819 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.424 3.526 -4.776 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.952 5.856 -4.869 1.00 0.00 C ATOM 31 CZ PHE A 3 3.013 4.843 -4.848 1.00 0.00 C ATOM 0 H PHE A 3 6.435 4.768 -1.940 1.00 0.00 H new ATOM 0 HA PHE A 3 8.256 2.847 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.745 4.670 -5.232 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.360 2.960 -5.210 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.088 2.195 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.027 6.346 -4.836 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.692 2.732 -4.759 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.634 6.887 -4.924 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.960 5.080 -4.888 1.00 0.00 H new ATOM 41 N LEU A 4 10.018 4.598 -3.067 1.00 0.00 N ATOM 42 CA LEU A 4 11.071 5.582 -2.839 1.00 0.00 C ATOM 43 C LEU A 4 11.124 6.595 -3.978 1.00 0.00 C ATOM 44 O LEU A 4 11.457 6.254 -5.114 1.00 0.00 O ATOM 45 CB LEU A 4 12.425 4.886 -2.698 1.00 0.00 C ATOM 46 CG LEU A 4 13.654 5.737 -3.018 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.785 6.881 -2.025 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.912 4.880 -3.017 1.00 0.00 C ATOM 0 H LEU A 4 10.357 3.657 -3.269 1.00 0.00 H new ATOM 0 HA LEU A 4 10.844 6.113 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.518 4.520 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.432 4.013 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 4 13.529 6.161 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.665 7.476 -2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.897 7.510 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.887 6.478 -1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.777 5.503 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.042 4.426 -2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.819 4.096 -3.769 1.00 0.00 H new ATOM 60 N THR A 5 10.795 7.845 -3.667 1.00 0.00 N ATOM 61 CA THR A 5 10.806 8.909 -4.663 1.00 0.00 C ATOM 62 C THR A 5 12.049 9.780 -4.524 1.00 0.00 C ATOM 63 O THR A 5 12.721 9.758 -3.493 1.00 0.00 O ATOM 64 CB THR A 5 9.554 9.799 -4.548 1.00 0.00 C ATOM 65 OG1 THR A 5 9.054 9.770 -3.207 1.00 0.00 O ATOM 66 CG2 THR A 5 8.470 9.336 -5.510 1.00 0.00 C ATOM 0 H THR A 5 10.517 8.145 -2.733 1.00 0.00 H new ATOM 0 HA THR A 5 10.812 8.427 -5.640 1.00 0.00 H new ATOM 0 HB THR A 5 9.836 10.819 -4.808 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.483 10.552 -3.054 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.596 9.980 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.844 9.388 -6.532 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.192 8.308 -5.277 1.00 0.00 H new ATOM 74 N ARG A 6 12.349 10.546 -5.568 1.00 0.00 N ATOM 75 CA ARG A 6 13.513 11.424 -5.562 1.00 0.00 C ATOM 76 C ARG A 6 13.192 12.746 -4.870 1.00 0.00 C ATOM 77 O ARG A 6 14.025 13.653 -4.823 1.00 0.00 O ATOM 78 CB ARG A 6 13.988 11.687 -6.992 1.00 0.00 C ATOM 79 CG ARG A 6 13.674 10.554 -7.955 1.00 0.00 C ATOM 80 CD ARG A 6 14.175 9.218 -7.428 1.00 0.00 C ATOM 81 NE ARG A 6 13.084 8.272 -7.209 1.00 0.00 N ATOM 82 CZ ARG A 6 12.596 7.482 -8.158 1.00 0.00 C ATOM 83 NH1 ARG A 6 13.099 7.523 -9.384 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.602 6.647 -7.881 1.00 0.00 N ATOM 0 H ARG A 6 11.802 10.576 -6.429 1.00 0.00 H new ATOM 0 HA ARG A 6 14.309 10.927 -5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.524 12.603 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.065 11.857 -6.983 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.597 10.501 -8.118 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.133 10.760 -8.922 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.887 8.793 -8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.711 9.376 -6.492 1.00 0.00 H new ATOM 0 HE ARG A 6 12.675 8.215 -6.276 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.863 8.163 -9.601 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.722 6.915 -10.111 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.213 6.612 -6.939 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.227 6.040 -8.610 1.00 0.00 H new ATOM 98 N LEU A 7 11.981 12.850 -4.336 1.00 0.00 N ATOM 99 CA LEU A 7 11.549 14.061 -3.647 1.00 0.00 C ATOM 100 C LEU A 7 11.980 14.039 -2.184 1.00 0.00 C ATOM 101 O LEU A 7 12.219 15.084 -1.580 1.00 0.00 O ATOM 102 CB LEU A 7 10.030 14.211 -3.740 1.00 0.00 C ATOM 103 CG LEU A 7 9.415 13.967 -5.119 1.00 0.00 C ATOM 104 CD1 LEU A 7 7.900 14.077 -5.054 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.980 14.947 -6.136 1.00 0.00 C ATOM 0 H LEU A 7 11.280 12.110 -4.367 1.00 0.00 H new ATOM 0 HA LEU A 7 12.023 14.914 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.573 13.519 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.764 15.218 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 7 9.672 12.957 -5.437 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.480 13.901 -6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.511 13.335 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.622 15.075 -4.714 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.531 14.759 -7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.754 15.966 -5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.060 14.819 -6.203 1.00 0.00 H new ATOM 117 N GLY A 8 12.081 12.839 -1.620 1.00 0.00 N ATOM 118 CA GLY A 8 12.485 12.702 -0.233 1.00 0.00 C ATOM 119 C GLY A 8 12.680 11.255 0.174 1.00 0.00 C ATOM 120 O GLY A 8 13.802 10.822 0.441 1.00 0.00 O ATOM 0 H GLY A 8 11.890 11.959 -2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.414 13.250 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.731 13.158 0.409 1.00 0.00 H new ATOM 124 N THR A 9 11.585 10.503 0.224 1.00 0.00 N ATOM 125 CA THR A 9 11.640 9.097 0.605 1.00 0.00 C ATOM 126 C THR A 9 10.364 8.368 0.201 1.00 0.00 C ATOM 127 O THR A 9 9.538 8.904 -0.539 1.00 0.00 O ATOM 128 CB THR A 9 11.853 8.934 2.122 1.00 0.00 C ATOM 129 OG1 THR A 9 11.980 10.219 2.740 1.00 0.00 O ATOM 130 CG2 THR A 9 13.094 8.102 2.407 1.00 0.00 C ATOM 0 H THR A 9 10.649 10.844 0.005 1.00 0.00 H new ATOM 0 HA THR A 9 12.488 8.659 0.078 1.00 0.00 H new ATOM 0 HB THR A 9 10.987 8.418 2.535 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.114 10.106 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.224 8.000 3.484 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.980 7.114 1.960 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.968 8.594 1.981 1.00 0.00 H new ATOM 138 N TYR A 10 10.207 7.143 0.691 1.00 0.00 N ATOM 139 CA TYR A 10 9.031 6.340 0.379 1.00 0.00 C ATOM 140 C TYR A 10 7.755 7.161 0.529 1.00 0.00 C ATOM 141 O TYR A 10 7.497 7.743 1.583 1.00 0.00 O ATOM 142 CB TYR A 10 8.971 5.112 1.289 1.00 0.00 C ATOM 143 CG TYR A 10 9.428 3.837 0.617 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.763 2.636 0.836 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.524 3.832 -0.237 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.178 1.468 0.225 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.944 2.670 -0.854 1.00 0.00 C ATOM 148 CZ TYR A 10 10.268 1.491 -0.619 1.00 0.00 C ATOM 149 OH TYR A 10 10.684 0.330 -1.231 1.00 0.00 O ATOM 0 H TYR A 10 10.880 6.685 1.306 1.00 0.00 H new ATOM 0 HA TYR A 10 9.110 6.013 -0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.590 5.291 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.948 4.981 1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.907 2.615 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.057 4.753 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.652 0.543 0.408 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.797 2.684 -1.517 1.00 0.00 H new ATOM 0 HH TYR A 10 11.464 0.518 -1.794 1.00 0.00 H new ATOM 159 N VAL A 11 6.957 7.203 -0.534 1.00 0.00 N ATOM 160 CA VAL A 11 5.706 7.951 -0.522 1.00 0.00 C ATOM 161 C VAL A 11 4.565 7.122 -1.102 1.00 0.00 C ATOM 162 O VAL A 11 4.715 6.481 -2.142 1.00 0.00 O ATOM 163 CB VAL A 11 5.829 9.263 -1.318 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.312 8.986 -2.734 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.499 10.002 -1.336 1.00 0.00 C ATOM 0 H VAL A 11 7.155 6.727 -1.414 1.00 0.00 H new ATOM 0 HA VAL A 11 5.488 8.186 0.520 1.00 0.00 H new ATOM 0 HB VAL A 11 6.566 9.898 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.393 9.925 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.288 8.502 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.602 8.332 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.604 10.927 -1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.740 9.374 -1.803 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.198 10.235 -0.315 1.00 0.00 H new ATOM 175 N CYS A 12 3.423 7.140 -0.422 1.00 0.00 N ATOM 176 CA CYS A 12 2.255 6.391 -0.868 1.00 0.00 C ATOM 177 C CYS A 12 0.985 7.225 -0.721 1.00 0.00 C ATOM 178 O CYS A 12 -0.105 6.782 -1.083 1.00 0.00 O ATOM 179 CB CYS A 12 2.120 5.093 -0.070 1.00 0.00 C ATOM 180 SG CYS A 12 3.090 5.064 1.472 1.00 0.00 S ATOM 0 H CYS A 12 3.282 7.666 0.441 1.00 0.00 H new ATOM 0 HA CYS A 12 2.391 6.149 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.069 4.935 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.431 4.259 -0.698 1.00 0.00 H new