USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= -0.0141 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.825 -2.367 -1.433 1.00 0.00 N ATOM 9 CA ASP A 2 -9.947 -2.625 -2.547 1.00 0.00 C ATOM 10 C ASP A 2 -8.560 -2.673 -2.022 1.00 0.00 C ATOM 11 O ASP A 2 -8.048 -1.667 -1.512 1.00 0.00 O ATOM 12 CB ASP A 2 -10.052 -1.531 -3.611 1.00 0.00 C ATOM 13 CG ASP A 2 -9.164 -1.783 -4.817 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.567 -2.564 -5.706 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.062 -1.189 -4.921 1.00 0.00 O ATOM 0 HA ASP A 2 -10.228 -3.567 -3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.088 -1.452 -3.941 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.785 -0.573 -3.165 1.00 0.00 H new ATOM 20 N CYS A 3 -7.973 -3.815 -2.046 1.00 0.00 N ATOM 21 CA CYS A 3 -6.644 -3.917 -1.600 1.00 0.00 C ATOM 22 C CYS A 3 -5.719 -3.810 -2.747 1.00 0.00 C ATOM 23 O CYS A 3 -5.950 -4.385 -3.815 1.00 0.00 O ATOM 24 CB CYS A 3 -6.393 -5.161 -0.780 1.00 0.00 C ATOM 25 SG CYS A 3 -7.420 -5.259 0.730 1.00 0.00 S ATOM 0 H CYS A 3 -8.395 -4.685 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.456 -3.084 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.585 -6.038 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.341 -5.194 -0.497 1.00 0.00 H new ATOM 30 N ARG A 4 -4.725 -3.032 -2.556 1.00 0.00 N ATOM 31 CA ARG A 4 -3.754 -2.787 -3.568 1.00 0.00 C ATOM 32 C ARG A 4 -2.366 -2.882 -2.984 1.00 0.00 C ATOM 33 O ARG A 4 -2.082 -2.330 -1.911 1.00 0.00 O ATOM 34 CB ARG A 4 -4.026 -1.431 -4.246 1.00 0.00 C ATOM 35 CG ARG A 4 -4.105 -0.242 -3.294 1.00 0.00 C ATOM 36 CD ARG A 4 -4.592 1.008 -4.007 1.00 0.00 C ATOM 37 NE ARG A 4 -5.951 0.830 -4.542 1.00 0.00 N ATOM 38 CZ ARG A 4 -6.688 1.779 -5.125 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.250 3.046 -5.214 1.00 0.00 N ATOM 40 NH2 ARG A 4 -7.878 1.453 -5.600 1.00 0.00 N ATOM 0 H ARG A 4 -4.553 -2.536 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.826 -3.549 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.239 -1.242 -4.976 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.963 -1.499 -4.798 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.778 -0.478 -2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.123 -0.056 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.580 1.850 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.909 1.253 -4.820 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.366 -0.098 -4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.338 3.299 -4.832 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.829 3.755 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.215 0.494 -5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.459 2.161 -6.049 1.00 0.00 H new ATOM 54 N CYS A 5 -1.522 -3.617 -3.626 1.00 0.00 N ATOM 55 CA CYS A 5 -0.194 -3.775 -3.139 1.00 0.00 C ATOM 56 C CYS A 5 0.765 -2.955 -3.936 1.00 0.00 C ATOM 57 O CYS A 5 0.801 -3.024 -5.171 1.00 0.00 O ATOM 58 CB CYS A 5 0.231 -5.226 -3.093 1.00 0.00 C ATOM 59 SG CYS A 5 -0.865 -6.299 -2.091 1.00 0.00 S ATOM 0 H CYS A 5 -1.728 -4.118 -4.490 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.182 -3.412 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.269 -5.614 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.243 -5.284 -2.692 1.00 0.00 H new ATOM 64 N LEU A 6 1.539 -2.202 -3.250 1.00 0.00 N ATOM 65 CA LEU A 6 2.475 -1.315 -3.883 1.00 0.00 C ATOM 66 C LEU A 6 3.866 -1.653 -3.438 1.00 0.00 C ATOM 67 O LEU A 6 4.076 -2.099 -2.306 1.00 0.00 O ATOM 68 CB LEU A 6 2.169 0.190 -3.615 1.00 0.00 C ATOM 69 CG LEU A 6 2.306 0.732 -2.165 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.275 2.252 -2.180 1.00 0.00 C ATOM 71 CD2 LEU A 6 1.189 0.225 -1.267 1.00 0.00 C ATOM 0 H LEU A 6 1.552 -2.173 -2.230 1.00 0.00 H new ATOM 0 HA LEU A 6 2.380 -1.460 -4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.828 0.780 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.149 0.384 -3.945 1.00 0.00 H new ATOM 0 HG LEU A 6 3.256 0.374 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.371 2.628 -1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.101 2.627 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.331 2.592 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.320 0.626 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.227 0.549 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.218 -0.864 -1.230 1.00 0.00 H new ATOM 83 N CYS A 7 4.798 -1.498 -4.304 1.00 0.00 N ATOM 84 CA CYS A 7 6.147 -1.735 -3.947 1.00 0.00 C ATOM 85 C CYS A 7 6.876 -0.417 -3.925 1.00 0.00 C ATOM 86 O CYS A 7 6.795 0.365 -4.880 1.00 0.00 O ATOM 87 CB CYS A 7 6.821 -2.753 -4.875 1.00 0.00 C ATOM 88 SG CYS A 7 6.058 -4.426 -4.880 1.00 0.00 S ATOM 0 H CYS A 7 4.651 -1.206 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 7 6.182 -2.181 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.806 -2.360 -5.892 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.868 -2.848 -4.586 1.00 0.00 H new ATOM 93 N ARG A 8 7.545 -0.149 -2.844 1.00 0.00 N ATOM 94 CA ARG A 8 8.204 1.100 -2.662 1.00 0.00 C ATOM 95 C ARG A 8 9.533 0.839 -1.983 1.00 0.00 C ATOM 96 O ARG A 8 9.566 0.174 -0.958 1.00 0.00 O ATOM 97 CB ARG A 8 7.333 1.979 -1.759 1.00 0.00 C ATOM 98 CG ARG A 8 7.692 3.448 -1.761 1.00 0.00 C ATOM 99 CD ARG A 8 7.375 4.066 -3.107 1.00 0.00 C ATOM 100 NE ARG A 8 7.656 5.493 -3.149 1.00 0.00 N ATOM 101 CZ ARG A 8 7.153 6.330 -4.060 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.355 5.866 -5.028 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.476 7.616 -4.025 1.00 0.00 N ATOM 0 H ARG A 8 7.647 -0.797 -2.063 1.00 0.00 H new ATOM 0 HA ARG A 8 8.366 1.599 -3.617 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.293 1.874 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.401 1.605 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.139 3.965 -0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.752 3.570 -1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.956 3.562 -3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.323 3.900 -3.340 1.00 0.00 H new ATOM 0 HE ARG A 8 8.277 5.879 -2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.130 4.872 -5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.971 6.506 -5.723 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.107 7.964 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.093 8.257 -4.720 1.00 0.00 H new ATOM 117 N ARG A 9 10.626 1.293 -2.592 1.00 0.00 N ATOM 118 CA ARG A 9 11.988 1.178 -2.013 1.00 0.00 C ATOM 119 C ARG A 9 12.448 -0.266 -1.879 1.00 0.00 C ATOM 120 O ARG A 9 13.329 -0.575 -1.078 1.00 0.00 O ATOM 121 CB ARG A 9 12.062 1.848 -0.647 1.00 0.00 C ATOM 122 CG ARG A 9 11.896 3.342 -0.674 1.00 0.00 C ATOM 123 CD ARG A 9 11.950 3.926 0.722 1.00 0.00 C ATOM 124 NE ARG A 9 13.194 3.578 1.419 1.00 0.00 N ATOM 125 CZ ARG A 9 13.562 4.039 2.615 1.00 0.00 C ATOM 126 NH1 ARG A 9 12.818 4.929 3.259 1.00 0.00 N ATOM 127 NH2 ARG A 9 14.680 3.609 3.160 1.00 0.00 N ATOM 0 H ARG A 9 10.606 1.753 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 9 12.653 1.685 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.291 1.421 -0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.023 1.610 -0.192 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.680 3.786 -1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.944 3.596 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.859 5.011 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.099 3.565 1.299 1.00 0.00 H new ATOM 0 HE ARG A 9 13.828 2.931 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.953 5.269 2.840 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.111 5.273 4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.258 2.928 2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.968 3.957 4.074 1.00 0.00 H new ATOM 141 N GLY A 10 11.840 -1.140 -2.630 1.00 0.00 N ATOM 142 CA GLY A 10 12.190 -2.539 -2.567 1.00 0.00 C ATOM 143 C GLY A 10 11.305 -3.288 -1.603 1.00 0.00 C ATOM 144 O GLY A 10 11.328 -4.514 -1.544 1.00 0.00 O ATOM 0 H GLY A 10 11.100 -0.913 -3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.105 -2.981 -3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.231 -2.641 -2.261 1.00 0.00 H new ATOM 148 N ASP A 11 10.511 -2.557 -0.874 1.00 0.00 N ATOM 149 CA ASP A 11 9.599 -3.124 0.091 1.00 0.00 C ATOM 150 C ASP A 11 8.213 -3.171 -0.502 1.00 0.00 C ATOM 151 O ASP A 11 7.665 -2.135 -0.908 1.00 0.00 O ATOM 152 CB ASP A 11 9.597 -2.277 1.377 1.00 0.00 C ATOM 153 CG ASP A 11 8.564 -2.717 2.402 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.817 -3.679 3.153 1.00 0.00 O ATOM 155 OD2 ASP A 11 7.505 -2.062 2.524 1.00 0.00 O ATOM 0 H ASP A 11 10.475 -1.539 -0.930 1.00 0.00 H new ATOM 0 HA ASP A 11 9.919 -4.135 0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.587 -2.321 1.831 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.413 -1.235 1.114 1.00 0.00 H new ATOM 160 N CYS A 12 7.664 -4.337 -0.624 1.00 0.00 N ATOM 161 CA CYS A 12 6.326 -4.440 -1.112 1.00 0.00 C ATOM 162 C CYS A 12 5.401 -4.504 0.025 1.00 0.00 C ATOM 163 O CYS A 12 5.603 -5.257 0.970 1.00 0.00 O ATOM 164 CB CYS A 12 6.119 -5.584 -2.066 1.00 0.00 C ATOM 165 SG CYS A 12 7.173 -5.500 -3.555 1.00 0.00 S ATOM 0 H CYS A 12 8.115 -5.223 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 12 6.120 -3.546 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.317 -6.520 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.073 -5.605 -2.373 1.00 0.00 H new ATOM 170 N ARG A 13 4.424 -3.697 -0.032 1.00 0.00 N ATOM 171 CA ARG A 13 3.502 -3.573 1.062 1.00 0.00 C ATOM 172 C ARG A 13 2.098 -3.385 0.532 1.00 0.00 C ATOM 173 O ARG A 13 1.910 -2.879 -0.573 1.00 0.00 O ATOM 174 CB ARG A 13 3.963 -2.409 1.935 1.00 0.00 C ATOM 175 CG ARG A 13 3.302 -2.298 3.289 1.00 0.00 C ATOM 176 CD ARG A 13 4.178 -1.481 4.222 1.00 0.00 C ATOM 177 NE ARG A 13 5.520 -2.097 4.348 1.00 0.00 N ATOM 178 CZ ARG A 13 6.049 -2.605 5.460 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.469 -2.398 6.642 1.00 0.00 N ATOM 180 NH2 ARG A 13 7.198 -3.282 5.388 1.00 0.00 N ATOM 0 H ARG A 13 4.223 -3.094 -0.830 1.00 0.00 H new ATOM 0 HA ARG A 13 3.484 -4.476 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.039 -2.495 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.790 -1.481 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.324 -1.828 3.189 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.137 -3.291 3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.273 -0.463 3.843 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.709 -1.413 5.204 1.00 0.00 H new ATOM 0 HE ARG A 13 6.092 -2.136 3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.613 -1.847 6.700 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.881 -2.791 7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.661 -3.406 4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.612 -3.675 6.233 1.00 0.00 H new ATOM 194 N CYS A 14 1.118 -3.813 1.270 1.00 0.00 N ATOM 195 CA CYS A 14 -0.224 -3.723 0.781 1.00 0.00 C ATOM 196 C CYS A 14 -1.050 -2.749 1.587 1.00 0.00 C ATOM 197 O CYS A 14 -0.897 -2.640 2.806 1.00 0.00 O ATOM 198 CB CYS A 14 -0.888 -5.100 0.723 1.00 0.00 C ATOM 199 SG CYS A 14 0.027 -6.342 -0.270 1.00 0.00 S ATOM 0 H CYS A 14 1.219 -4.222 2.199 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.171 -3.337 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.002 -5.478 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.890 -4.989 0.310 1.00 0.00 H new ATOM 204 N ILE A 15 -1.885 -2.024 0.909 1.00 0.00 N ATOM 205 CA ILE A 15 -2.789 -1.090 1.545 1.00 0.00 C ATOM 206 C ILE A 15 -4.199 -1.396 1.069 1.00 0.00 C ATOM 207 O ILE A 15 -4.395 -1.803 -0.083 1.00 0.00 O ATOM 208 CB ILE A 15 -2.410 0.403 1.230 1.00 0.00 C ATOM 209 CG1 ILE A 15 -3.396 1.386 1.901 1.00 0.00 C ATOM 210 CG2 ILE A 15 -2.337 0.648 -0.273 1.00 0.00 C ATOM 211 CD1 ILE A 15 -3.111 2.850 1.622 1.00 0.00 C ATOM 0 H ILE A 15 -1.966 -2.057 -0.107 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.718 -1.207 2.626 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.420 0.585 1.648 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.406 1.155 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.375 1.223 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.073 1.689 -0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.580 -0.002 -0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.306 0.433 -0.724 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.851 3.468 2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.115 3.102 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.163 3.033 0.549 1.00 0.00 H new ATOM 223 N CYS A 16 -5.155 -1.268 1.926 1.00 0.00 N ATOM 224 CA CYS A 16 -6.509 -1.508 1.529 1.00 0.00 C ATOM 225 C CYS A 16 -7.316 -0.242 1.665 1.00 0.00 C ATOM 226 O CYS A 16 -7.160 0.500 2.634 1.00 0.00 O ATOM 227 CB CYS A 16 -7.145 -2.657 2.316 1.00 0.00 C ATOM 228 SG CYS A 16 -6.310 -4.276 2.125 1.00 0.00 S ATOM 0 H CYS A 16 -5.030 -1.000 2.902 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.503 -1.813 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.155 -2.392 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.184 -2.761 2.003 1.00 0.00 H new ATOM 233 N THR A 17 -8.119 0.047 0.683 1.00 0.00 N ATOM 234 CA THR A 17 -8.955 1.212 0.727 1.00 0.00 C ATOM 235 C THR A 17 -10.311 0.878 0.131 1.00 0.00 C ATOM 236 O THR A 17 -10.400 0.428 -1.013 1.00 0.00 O ATOM 237 CB THR A 17 -8.325 2.345 -0.068 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.930 2.456 0.281 1.00 0.00 O ATOM 239 CG2 THR A 17 -9.004 3.674 0.227 1.00 0.00 C ATOM 0 H THR A 17 -8.213 -0.513 -0.165 1.00 0.00 H new ATOM 0 HA THR A 17 -9.069 1.527 1.764 1.00 0.00 H new ATOM 0 HB THR A 17 -8.443 2.118 -1.128 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.522 3.185 -0.231 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.530 4.463 -0.357 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.059 3.610 -0.039 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.910 3.903 1.289 1.00 0.00 H new