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 41:sc= -0.714 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0102 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.018 1.495 -0.690 1.00 0.00 N ATOM 12 CA CYS A 2 4.713 2.767 -0.844 1.00 0.00 C ATOM 13 C CYS A 2 5.798 2.668 -1.913 1.00 0.00 C ATOM 14 O CYS A 2 6.115 1.579 -2.392 1.00 0.00 O ATOM 15 CB CYS A 2 5.332 3.199 0.487 1.00 0.00 C ATOM 16 SG CYS A 2 4.116 3.728 1.735 1.00 0.00 S ATOM 0 HA CYS A 2 3.984 3.514 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.914 2.371 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.028 4.018 0.303 1.00 0.00 H new ATOM 21 N PHE A 3 6.363 3.813 -2.283 1.00 0.00 N ATOM 22 CA PHE A 3 7.411 3.855 -3.296 1.00 0.00 C ATOM 23 C PHE A 3 8.408 4.972 -3.000 1.00 0.00 C ATOM 24 O PHE A 3 8.052 6.002 -2.427 1.00 0.00 O ATOM 25 CB PHE A 3 6.800 4.057 -4.684 1.00 0.00 C ATOM 26 CG PHE A 3 5.345 4.426 -4.651 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.370 3.447 -4.542 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.951 5.752 -4.729 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.030 3.784 -4.510 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.612 6.095 -4.698 1.00 0.00 C ATOM 31 CZ PHE A 3 2.651 5.109 -4.590 1.00 0.00 C ATOM 0 H PHE A 3 6.113 4.723 -1.897 1.00 0.00 H new ATOM 0 HA PHE A 3 7.941 2.903 -3.275 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.353 4.838 -5.205 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.921 3.141 -5.262 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.661 2.409 -4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.699 6.527 -4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.280 3.012 -4.423 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.318 7.132 -4.758 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.604 5.374 -4.568 1.00 0.00 H new ATOM 41 N LEU A 4 9.659 4.759 -3.393 1.00 0.00 N ATOM 42 CA LEU A 4 10.710 5.746 -3.170 1.00 0.00 C ATOM 43 C LEU A 4 10.674 6.831 -4.242 1.00 0.00 C ATOM 44 O LEU A 4 10.764 6.543 -5.436 1.00 0.00 O ATOM 45 CB LEU A 4 12.081 5.068 -3.160 1.00 0.00 C ATOM 46 CG LEU A 4 13.270 5.952 -3.537 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.514 7.004 -2.466 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.517 5.106 -3.750 1.00 0.00 C ATOM 0 H LEU A 4 9.970 3.912 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 4 10.536 6.213 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.257 4.663 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.051 4.222 -3.847 1.00 0.00 H new ATOM 0 HG LEU A 4 13.037 6.462 -4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.364 7.624 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.628 7.630 -2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.726 6.514 -1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.353 5.752 -4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.753 4.568 -2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.339 4.391 -4.553 1.00 0.00 H new ATOM 60 N THR A 5 10.545 8.081 -3.808 1.00 0.00 N ATOM 61 CA THR A 5 10.499 9.209 -4.729 1.00 0.00 C ATOM 62 C THR A 5 11.786 10.023 -4.666 1.00 0.00 C ATOM 63 O THR A 5 12.533 9.947 -3.690 1.00 0.00 O ATOM 64 CB THR A 5 9.305 10.133 -4.427 1.00 0.00 C ATOM 65 OG1 THR A 5 8.853 9.926 -3.084 1.00 0.00 O ATOM 66 CG2 THR A 5 8.162 9.876 -5.397 1.00 0.00 C ATOM 0 H THR A 5 10.471 8.337 -2.824 1.00 0.00 H new ATOM 0 HA THR A 5 10.383 8.794 -5.730 1.00 0.00 H new ATOM 0 HB THR A 5 9.635 11.165 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.626 9.831 -2.490 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.330 10.541 -5.163 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.501 10.063 -6.416 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.835 8.840 -5.308 1.00 0.00 H new ATOM 74 N ARG A 6 12.040 10.803 -5.713 1.00 0.00 N ATOM 75 CA ARG A 6 13.238 11.631 -5.775 1.00 0.00 C ATOM 76 C ARG A 6 13.191 12.736 -4.724 1.00 0.00 C ATOM 77 O ARG A 6 14.180 13.434 -4.496 1.00 0.00 O ATOM 78 CB ARG A 6 13.386 12.245 -7.169 1.00 0.00 C ATOM 79 CG ARG A 6 13.824 11.249 -8.230 1.00 0.00 C ATOM 80 CD ARG A 6 12.701 10.290 -8.591 1.00 0.00 C ATOM 81 NE ARG A 6 12.784 9.041 -7.839 1.00 0.00 N ATOM 82 CZ ARG A 6 13.655 8.076 -8.112 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.513 8.216 -9.113 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.669 6.968 -7.382 1.00 0.00 N ATOM 0 H ARG A 6 11.432 10.878 -6.529 1.00 0.00 H new ATOM 0 HA ARG A 6 14.100 10.996 -5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.434 12.684 -7.466 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.111 13.057 -7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.147 11.785 -9.122 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.684 10.685 -7.868 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.740 10.767 -8.396 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.739 10.073 -9.659 1.00 0.00 H new ATOM 0 HE ARG A 6 12.138 8.902 -7.062 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.505 9.067 -9.676 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.181 7.473 -9.320 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.011 6.857 -6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.338 6.227 -7.592 1.00 0.00 H new ATOM 98 N LEU A 7 12.036 12.888 -4.085 1.00 0.00 N ATOM 99 CA LEU A 7 11.859 13.908 -3.057 1.00 0.00 C ATOM 100 C LEU A 7 12.675 13.574 -1.812 1.00 0.00 C ATOM 101 O LEU A 7 13.132 14.466 -1.099 1.00 0.00 O ATOM 102 CB LEU A 7 10.380 14.041 -2.691 1.00 0.00 C ATOM 103 CG LEU A 7 9.740 15.402 -2.965 1.00 0.00 C ATOM 104 CD1 LEU A 7 10.376 16.476 -2.096 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.864 15.762 -4.438 1.00 0.00 C ATOM 0 H LEU A 7 11.208 12.318 -4.261 1.00 0.00 H new ATOM 0 HA LEU A 7 12.214 14.857 -3.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.821 13.282 -3.239 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.267 13.816 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 7 8.681 15.341 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.908 17.438 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.235 16.224 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.442 16.537 -2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.403 16.734 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.917 15.804 -4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.360 15.006 -5.041 1.00 0.00 H new ATOM 117 N GLY A 8 12.855 12.281 -1.558 1.00 0.00 N ATOM 118 CA GLY A 8 13.617 11.851 -0.401 1.00 0.00 C ATOM 119 C GLY A 8 12.760 11.139 0.626 1.00 0.00 C ATOM 120 O GLY A 8 13.048 11.179 1.823 1.00 0.00 O ATOM 0 H GLY A 8 12.486 11.524 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 14.418 11.187 -0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 8 14.089 12.718 0.062 1.00 0.00 H new ATOM 124 N THR A 9 11.701 10.484 0.159 1.00 0.00 N ATOM 125 CA THR A 9 10.798 9.761 1.046 1.00 0.00 C ATOM 126 C THR A 9 10.020 8.693 0.286 1.00 0.00 C ATOM 127 O THR A 9 9.735 8.845 -0.902 1.00 0.00 O ATOM 128 CB THR A 9 9.801 10.715 1.731 1.00 0.00 C ATOM 129 OG1 THR A 9 9.895 12.021 1.150 1.00 0.00 O ATOM 130 CG2 THR A 9 10.071 10.799 3.225 1.00 0.00 C ATOM 0 H THR A 9 11.448 10.440 -0.828 1.00 0.00 H new ATOM 0 HA THR A 9 11.416 9.285 1.807 1.00 0.00 H new ATOM 0 HB THR A 9 8.795 10.322 1.582 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.257 12.621 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.354 11.478 3.687 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.970 9.809 3.669 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.082 11.170 3.392 1.00 0.00 H new ATOM 138 N TYR A 10 9.680 7.611 0.978 1.00 0.00 N ATOM 139 CA TYR A 10 8.936 6.516 0.368 1.00 0.00 C ATOM 140 C TYR A 10 7.461 6.874 0.221 1.00 0.00 C ATOM 141 O TYR A 10 6.588 6.194 0.762 1.00 0.00 O ATOM 142 CB TYR A 10 9.084 5.243 1.204 1.00 0.00 C ATOM 143 CG TYR A 10 9.367 4.007 0.380 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.600 2.858 0.532 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.400 3.988 -0.548 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.855 1.726 -0.218 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.662 2.861 -1.302 1.00 0.00 C ATOM 148 CZ TYR A 10 9.887 1.732 -1.134 1.00 0.00 C ATOM 149 OH TYR A 10 10.145 0.607 -1.883 1.00 0.00 O ATOM 0 H TYR A 10 9.908 7.469 1.962 1.00 0.00 H new ATOM 0 HA TYR A 10 9.348 6.340 -0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.891 5.383 1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.170 5.086 1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.792 2.850 1.248 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.009 4.870 -0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.250 0.841 -0.088 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.469 2.863 -2.019 1.00 0.00 H new ATOM 0 HH TYR A 10 10.903 0.778 -2.480 1.00 0.00 H new ATOM 159 N VAL A 11 7.189 7.946 -0.515 1.00 0.00 N ATOM 160 CA VAL A 11 5.819 8.395 -0.736 1.00 0.00 C ATOM 161 C VAL A 11 4.939 7.252 -1.228 1.00 0.00 C ATOM 162 O VAL A 11 5.402 6.357 -1.935 1.00 0.00 O ATOM 163 CB VAL A 11 5.764 9.547 -1.756 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.060 9.035 -3.157 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.409 10.237 -1.708 1.00 0.00 C ATOM 0 H VAL A 11 7.899 8.520 -0.969 1.00 0.00 H new ATOM 0 HA VAL A 11 5.444 8.751 0.223 1.00 0.00 H new ATOM 0 HB VAL A 11 6.529 10.278 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.017 9.864 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.055 8.591 -3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.321 8.283 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.388 11.049 -2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.626 9.517 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.241 10.640 -0.709 1.00 0.00 H new ATOM 175 N CYS A 12 3.665 7.288 -0.850 1.00 0.00 N ATOM 176 CA CYS A 12 2.718 6.256 -1.252 1.00 0.00 C ATOM 177 C CYS A 12 1.587 6.851 -2.086 1.00 0.00 C ATOM 178 O CYS A 12 1.158 7.981 -1.852 1.00 0.00 O ATOM 179 CB CYS A 12 2.143 5.554 -0.020 1.00 0.00 C ATOM 180 SG CYS A 12 3.313 5.413 1.369 1.00 0.00 S ATOM 0 H CYS A 12 3.265 8.022 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 12 3.251 5.527 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.260 6.098 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.812 4.555 -0.305 1.00 0.00 H new