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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.440 9.332 -7.156 1.00 0.00 N ATOM 49 CA PRO A 4 0.848 9.000 -6.572 1.00 0.00 C ATOM 50 C PRO A 4 0.716 8.530 -5.129 1.00 0.00 C ATOM 51 O PRO A 4 1.678 8.042 -4.539 1.00 0.00 O ATOM 52 CB PRO A 4 1.593 10.321 -6.645 1.00 0.00 C ATOM 53 CG PRO A 4 0.533 11.340 -6.431 1.00 0.00 C ATOM 54 CD PRO A 4 -0.741 10.768 -7.007 1.00 0.00 C ATOM 0 HA PRO A 4 1.349 8.181 -7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.369 10.385 -5.882 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.083 10.451 -7.610 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.414 11.558 -5.370 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.793 12.278 -6.922 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.590 10.933 -6.344 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.990 11.227 -7.964 1.00 0.00 H new ATOM 62 N VAL A 5 -0.490 8.657 -4.573 1.00 0.00 N ATOM 63 CA VAL A 5 -0.751 8.220 -3.205 1.00 0.00 C ATOM 64 C VAL A 5 -1.069 6.738 -3.207 1.00 0.00 C ATOM 65 O VAL A 5 -0.665 5.989 -2.317 1.00 0.00 O ATOM 66 CB VAL A 5 -1.926 8.991 -2.574 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.064 8.645 -1.100 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.743 10.490 -2.762 1.00 0.00 C ATOM 0 H VAL A 5 -1.298 9.058 -5.049 1.00 0.00 H new ATOM 0 HA VAL A 5 0.141 8.420 -2.611 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.844 8.693 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.899 9.200 -0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.246 7.576 -0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.146 8.911 -0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.582 11.019 -2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.816 10.806 -2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.700 10.721 -3.826 1.00 0.00 H new ATOM 78 N LEU A 6 -1.786 6.332 -4.244 1.00 0.00 N ATOM 79 CA LEU A 6 -2.173 4.949 -4.435 1.00 0.00 C ATOM 80 C LEU A 6 -0.941 4.048 -4.452 1.00 0.00 C ATOM 81 O LEU A 6 -1.008 2.878 -4.076 1.00 0.00 O ATOM 82 CB LEU A 6 -2.946 4.841 -5.750 1.00 0.00 C ATOM 83 CG LEU A 6 -3.084 3.433 -6.334 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.292 2.728 -5.740 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.193 3.501 -7.849 1.00 0.00 C ATOM 0 H LEU A 6 -2.116 6.958 -4.978 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.807 4.622 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.945 5.248 -5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.455 5.473 -6.490 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.194 2.859 -6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.376 1.728 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.174 2.653 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.194 3.296 -5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.291 2.493 -8.252 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.069 4.089 -8.125 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.298 3.970 -8.257 1.00 0.00 H new ATOM 97 N GLY A 7 0.185 4.608 -4.884 1.00 0.00 N ATOM 98 CA GLY A 7 1.420 3.852 -4.934 1.00 0.00 C ATOM 99 C GLY A 7 2.056 3.727 -3.566 1.00 0.00 C ATOM 100 O GLY A 7 2.611 2.685 -3.218 1.00 0.00 O ATOM 0 H GLY A 7 0.262 5.574 -5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.222 2.858 -5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.117 4.338 -5.616 1.00 0.00 H new ATOM 104 N LEU A 8 1.957 4.797 -2.788 1.00 0.00 N ATOM 105 CA LEU A 8 2.507 4.828 -1.436 1.00 0.00 C ATOM 106 C LEU A 8 1.608 4.053 -0.484 1.00 0.00 C ATOM 107 O LEU A 8 2.070 3.434 0.475 1.00 0.00 O ATOM 108 CB LEU A 8 2.640 6.271 -0.938 1.00 0.00 C ATOM 109 CG LEU A 8 2.678 7.333 -2.028 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.855 8.717 -1.423 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.785 7.037 -3.029 1.00 0.00 C ATOM 0 H LEU A 8 1.497 5.662 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 8 3.494 4.367 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.805 6.487 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.550 6.351 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 8 1.726 7.312 -2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.880 9.462 -2.219 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.023 8.930 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.790 8.753 -0.864 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.795 7.808 -3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.746 7.025 -2.515 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.608 6.065 -3.490 1.00 0.00 H new ATOM 123 N VAL A 9 0.316 4.096 -0.774 1.00 0.00 N ATOM 124 CA VAL A 9 -0.689 3.416 0.022 1.00 0.00 C ATOM 125 C VAL A 9 -0.668 1.936 -0.308 1.00 0.00 C ATOM 126 O VAL A 9 -0.557 1.088 0.575 1.00 0.00 O ATOM 127 CB VAL A 9 -2.088 4.038 -0.222 1.00 0.00 C ATOM 128 CG1 VAL A 9 -2.984 3.147 -1.077 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.764 4.361 1.101 1.00 0.00 C ATOM 0 H VAL A 9 -0.064 4.606 -1.571 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.464 3.538 1.082 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.933 4.961 -0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.951 3.630 -1.217 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.516 2.985 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.126 2.188 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.745 4.797 0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.879 3.447 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.153 5.071 1.658 1.00 0.00 H new ATOM 139 N GLY A 10 -0.717 1.642 -1.600 1.00 0.00 N ATOM 140 CA GLY A 10 -0.649 0.273 -2.046 1.00 0.00 C ATOM 141 C GLY A 10 0.711 -0.302 -1.734 1.00 0.00 C ATOM 142 O GLY A 10 0.880 -1.518 -1.643 1.00 0.00 O ATOM 0 H GLY A 10 -0.803 2.332 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.424 -0.317 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.838 0.221 -3.118 1.00 0.00 H new ATOM 146 N SER A 11 1.685 0.592 -1.544 1.00 0.00 N ATOM 147 CA SER A 11 3.039 0.172 -1.212 1.00 0.00 C ATOM 148 C SER A 11 3.045 -0.460 0.173 1.00 0.00 C ATOM 149 O SER A 11 3.564 -1.559 0.368 1.00 0.00 O ATOM 150 CB SER A 11 3.998 1.363 -1.253 1.00 0.00 C ATOM 151 OG SER A 11 5.172 1.102 -0.502 1.00 0.00 O ATOM 0 H SER A 11 1.558 1.602 -1.615 1.00 0.00 H new ATOM 0 HA SER A 11 3.375 -0.560 -1.947 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.266 1.582 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.500 2.248 -0.858 1.00 0.00 H new ATOM 0 HG SER A 11 5.768 1.879 -0.546 1.00 0.00 H new ATOM 157 N ALA A 12 2.443 0.243 1.126 1.00 0.00 N ATOM 158 CA ALA A 12 2.351 -0.238 2.494 1.00 0.00 C ATOM 159 C ALA A 12 1.185 -1.210 2.647 1.00 0.00 C ATOM 160 O ALA A 12 1.218 -2.106 3.490 1.00 0.00 O ATOM 161 CB ALA A 12 2.199 0.931 3.455 1.00 0.00 C ATOM 0 H ALA A 12 2.010 1.153 0.972 1.00 0.00 H new ATOM 0 HA ALA A 12 3.272 -0.770 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.131 0.556 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.063 1.589 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.293 1.487 3.212 1.00 0.00 H new ATOM 167 N LEU A 13 0.152 -1.027 1.824 1.00 0.00 N ATOM 168 CA LEU A 13 -1.022 -1.894 1.874 1.00 0.00 C ATOM 169 C LEU A 13 -0.645 -3.325 1.531 1.00 0.00 C ATOM 170 O LEU A 13 -0.941 -4.257 2.279 1.00 0.00 O ATOM 171 CB LEU A 13 -2.061 -1.407 0.879 1.00 0.00 C ATOM 172 CG LEU A 13 -3.455 -2.017 1.036 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.138 -1.478 2.284 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.298 -1.736 -0.199 1.00 0.00 C ATOM 0 H LEU A 13 0.105 -0.291 1.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.429 -1.863 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.145 -0.324 0.967 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.702 -1.618 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.349 -3.096 1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.128 -1.924 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.542 -1.729 3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.233 -0.395 2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.287 -2.176 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.395 -0.659 -0.336 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.817 -2.171 -1.075 1.00 0.00 H new ATOM 186 N GLY A 14 0.036 -3.483 0.404 1.00 0.00 N ATOM 187 CA GLY A 14 0.475 -4.796 -0.016 1.00 0.00 C ATOM 188 C GLY A 14 1.572 -5.306 0.887 1.00 0.00 C ATOM 189 O GLY A 14 1.825 -6.508 0.964 1.00 0.00 O ATOM 0 H GLY A 14 0.292 -2.723 -0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.367 -5.488 -0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.834 -4.753 -1.044 1.00 0.00 H new ATOM 193 N GLY A 15 2.221 -4.373 1.577 1.00 0.00 N ATOM 194 CA GLY A 15 3.294 -4.731 2.484 1.00 0.00 C ATOM 195 C GLY A 15 2.800 -5.545 3.663 1.00 0.00 C ATOM 196 O GLY A 15 3.452 -6.500 4.084 1.00 0.00 O ATOM 0 H GLY A 15 2.022 -3.374 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.050 -5.300 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.778 -3.824 2.848 1.00 0.00 H new