USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 95:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.537 8.994 -6.411 1.00 0.00 N ATOM 49 CA PRO A 4 1.478 8.218 -5.612 1.00 0.00 C ATOM 50 C PRO A 4 0.913 7.830 -4.248 1.00 0.00 C ATOM 51 O PRO A 4 1.574 7.140 -3.475 1.00 0.00 O ATOM 52 CB PRO A 4 2.685 9.157 -5.442 1.00 0.00 C ATOM 53 CG PRO A 4 2.344 10.417 -6.179 1.00 0.00 C ATOM 54 CD PRO A 4 0.853 10.423 -6.359 1.00 0.00 C ATOM 0 HA PRO A 4 1.724 7.273 -6.097 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.873 9.362 -4.388 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.590 8.703 -5.845 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.669 11.293 -5.618 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.850 10.450 -7.144 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.346 10.921 -5.533 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.556 10.938 -7.272 1.00 0.00 H new ATOM 62 N VAL A 5 -0.315 8.261 -3.959 1.00 0.00 N ATOM 63 CA VAL A 5 -0.957 7.932 -2.690 1.00 0.00 C ATOM 64 C VAL A 5 -1.646 6.588 -2.806 1.00 0.00 C ATOM 65 O VAL A 5 -1.624 5.768 -1.888 1.00 0.00 O ATOM 66 CB VAL A 5 -1.987 9.005 -2.280 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.634 8.655 -0.947 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.330 10.377 -2.216 1.00 0.00 C ATOM 0 H VAL A 5 -0.881 8.835 -4.584 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.185 7.894 -1.921 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.770 9.033 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.356 9.426 -0.679 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.143 7.695 -1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.867 8.593 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.071 11.122 -1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.524 10.361 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.924 10.632 -3.195 1.00 0.00 H new ATOM 78 N LEU A 6 -2.254 6.383 -3.961 1.00 0.00 N ATOM 79 CA LEU A 6 -2.964 5.159 -4.265 1.00 0.00 C ATOM 80 C LEU A 6 -2.010 3.970 -4.278 1.00 0.00 C ATOM 81 O LEU A 6 -2.271 2.945 -3.650 1.00 0.00 O ATOM 82 CB LEU A 6 -3.641 5.318 -5.621 1.00 0.00 C ATOM 83 CG LEU A 6 -4.396 4.089 -6.128 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.486 3.693 -5.144 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.986 4.358 -7.505 1.00 0.00 C ATOM 0 H LEU A 6 -2.267 7.067 -4.717 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.714 4.969 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.339 6.153 -5.563 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.883 5.586 -6.357 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.693 3.260 -6.213 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.014 2.817 -5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.037 3.460 -4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.189 4.518 -5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.520 3.473 -7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.677 5.199 -7.447 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.184 4.595 -8.204 1.00 0.00 H new ATOM 97 N GLY A 7 -0.898 4.122 -4.988 1.00 0.00 N ATOM 98 CA GLY A 7 0.086 3.060 -5.060 1.00 0.00 C ATOM 99 C GLY A 7 0.828 2.879 -3.750 1.00 0.00 C ATOM 100 O GLY A 7 1.372 1.811 -3.481 1.00 0.00 O ATOM 0 H GLY A 7 -0.661 4.962 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.408 2.126 -5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.800 3.282 -5.853 1.00 0.00 H new ATOM 104 N LEU A 8 0.837 3.929 -2.934 1.00 0.00 N ATOM 105 CA LEU A 8 1.495 3.911 -1.641 1.00 0.00 C ATOM 106 C LEU A 8 0.649 3.143 -0.637 1.00 0.00 C ATOM 107 O LEU A 8 1.157 2.443 0.237 1.00 0.00 O ATOM 108 CB LEU A 8 1.674 5.358 -1.182 1.00 0.00 C ATOM 109 CG LEU A 8 1.310 5.633 0.266 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.202 4.842 1.214 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.385 7.122 0.566 1.00 0.00 C ATOM 0 H LEU A 8 0.386 4.816 -3.156 1.00 0.00 H new ATOM 0 HA LEU A 8 2.464 3.418 -1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.714 5.644 -1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.067 6.001 -1.820 1.00 0.00 H new ATOM 0 HG LEU A 8 0.282 5.306 0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.920 5.058 2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.083 3.776 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.243 5.126 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.120 7.297 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.399 7.479 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.690 7.659 -0.080 1.00 0.00 H new ATOM 123 N VAL A 9 -0.653 3.297 -0.792 1.00 0.00 N ATOM 124 CA VAL A 9 -1.628 2.659 0.064 1.00 0.00 C ATOM 125 C VAL A 9 -1.754 1.202 -0.327 1.00 0.00 C ATOM 126 O VAL A 9 -1.675 0.309 0.511 1.00 0.00 O ATOM 127 CB VAL A 9 -2.977 3.406 -0.045 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.993 2.653 -0.901 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.544 3.697 1.338 1.00 0.00 C ATOM 0 H VAL A 9 -1.065 3.875 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.310 2.702 1.106 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.778 4.352 -0.549 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.923 3.220 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.597 2.526 -1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.185 1.675 -0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.493 4.223 1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.703 2.759 1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.842 4.317 1.896 1.00 0.00 H new ATOM 139 N GLY A 10 -1.888 0.976 -1.624 1.00 0.00 N ATOM 140 CA GLY A 10 -1.955 -0.372 -2.132 1.00 0.00 C ATOM 141 C GLY A 10 -0.633 -1.065 -1.913 1.00 0.00 C ATOM 142 O GLY A 10 -0.561 -2.293 -1.859 1.00 0.00 O ATOM 0 H GLY A 10 -1.951 1.706 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.752 -0.921 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.198 -0.359 -3.195 1.00 0.00 H new ATOM 146 N SER A 11 0.422 -0.258 -1.757 1.00 0.00 N ATOM 147 CA SER A 11 1.756 -0.792 -1.508 1.00 0.00 C ATOM 148 C SER A 11 1.886 -1.174 -0.043 1.00 0.00 C ATOM 149 O SER A 11 2.379 -2.250 0.295 1.00 0.00 O ATOM 150 CB SER A 11 2.831 0.233 -1.872 1.00 0.00 C ATOM 151 OG SER A 11 3.186 0.136 -3.241 1.00 0.00 O ATOM 0 H SER A 11 0.374 0.760 -1.799 1.00 0.00 H new ATOM 0 HA SER A 11 1.898 -1.674 -2.132 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.467 1.238 -1.658 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.714 0.075 -1.252 1.00 0.00 H new ATOM 0 HG SER A 11 2.661 0.779 -3.761 1.00 0.00 H new ATOM 157 N ALA A 12 1.423 -0.278 0.823 1.00 0.00 N ATOM 158 CA ALA A 12 1.466 -0.504 2.257 1.00 0.00 C ATOM 159 C ALA A 12 0.403 -1.510 2.675 1.00 0.00 C ATOM 160 O ALA A 12 0.590 -2.262 3.632 1.00 0.00 O ATOM 161 CB ALA A 12 1.280 0.809 3.003 1.00 0.00 C ATOM 0 H ALA A 12 1.012 0.615 0.551 1.00 0.00 H new ATOM 0 HA ALA A 12 2.443 -0.915 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.314 0.625 4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.077 1.500 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.316 1.244 2.740 1.00 0.00 H new ATOM 167 N LEU A 13 -0.716 -1.524 1.952 1.00 0.00 N ATOM 168 CA LEU A 13 -1.799 -2.451 2.260 1.00 0.00 C ATOM 169 C LEU A 13 -1.329 -3.881 2.078 1.00 0.00 C ATOM 170 O LEU A 13 -1.443 -4.710 2.979 1.00 0.00 O ATOM 171 CB LEU A 13 -2.988 -2.188 1.350 1.00 0.00 C ATOM 172 CG LEU A 13 -4.326 -2.728 1.854 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.881 -1.832 2.949 1.00 0.00 C ATOM 174 CD2 LEU A 13 -5.318 -2.847 0.706 1.00 0.00 C ATOM 0 H LEU A 13 -0.894 -0.910 1.157 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.100 -2.301 3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.081 -1.112 1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.782 -2.627 0.374 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.163 -3.722 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.834 -2.230 3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.177 -1.796 3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.030 -0.826 2.556 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.265 -3.233 1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.478 -1.865 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.922 -3.528 -0.048 1.00 0.00 H new ATOM 186 N GLY A 14 -0.758 -4.143 0.914 1.00 0.00 N ATOM 187 CA GLY A 14 -0.225 -5.455 0.626 1.00 0.00 C ATOM 188 C GLY A 14 1.134 -5.622 1.266 1.00 0.00 C ATOM 189 O GLY A 14 1.618 -6.737 1.454 1.00 0.00 O ATOM 0 H GLY A 14 -0.654 -3.465 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.906 -6.221 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.146 -5.594 -0.452 1.00 0.00 H new ATOM 193 N GLY A 15 1.749 -4.486 1.594 1.00 0.00 N ATOM 194 CA GLY A 15 3.064 -4.496 2.210 1.00 0.00 C ATOM 195 C GLY A 15 3.112 -5.318 3.482 1.00 0.00 C ATOM 196 O GLY A 15 3.892 -6.264 3.587 1.00 0.00 O ATOM 0 H GLY A 15 1.357 -3.557 1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.790 -4.892 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.363 -3.472 2.433 1.00 0.00 H new