USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 105:sc= 0.245 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.278 USER MOD Single : A 10 A2G O3 : rot 110:sc= 0.272 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.243 USER MOD Single : A 13 A2G O3 : rot 106:sc= 0.319 USER MOD Single : A 13 A2G O4 : rot -150:sc= 0.271 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.272 -18.557 -21.793 1.00 0.00 C HETATM 2 O ACE A 0 -1.370 -18.144 -20.636 1.00 0.00 O HETATM 3 CH3 ACE A 0 -0.769 -19.943 -22.145 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.544 -20.484 -22.688 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.120 -19.860 -22.770 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.521 -20.483 -21.231 1.00 0.00 H new ATOM 7 N SER A 1 -1.596 -17.828 -22.862 1.00 0.00 N ATOM 8 CA SER A 1 -2.104 -16.463 -22.737 1.00 0.00 C ATOM 9 C SER A 1 -3.599 -16.448 -22.413 1.00 0.00 C ATOM 10 O SER A 1 -4.246 -17.496 -22.350 1.00 0.00 O ATOM 11 CB SER A 1 -1.842 -15.681 -24.026 1.00 0.00 C ATOM 12 OG SER A 1 -2.608 -16.204 -25.095 1.00 0.00 O ATOM 0 H SER A 1 -1.515 -18.161 -23.823 1.00 0.00 H new ATOM 0 HA SER A 1 -1.575 -15.987 -21.911 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.089 -14.630 -23.876 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.782 -15.727 -24.276 1.00 0.00 H new ATOM 17 N THR A 2 -4.134 -15.246 -22.202 1.00 0.00 N ATOM 18 CA THR A 2 -5.549 -15.066 -21.878 1.00 0.00 C ATOM 19 C THR A 2 -6.366 -14.748 -23.139 1.00 0.00 C ATOM 20 O THR A 2 -5.902 -14.975 -24.258 1.00 0.00 O ATOM 21 CB THR A 2 -5.690 -13.944 -20.841 1.00 0.00 C ATOM 22 OG1 THR A 2 -4.847 -12.861 -21.182 1.00 0.00 O ATOM 23 CG2 THR A 2 -5.329 -14.375 -19.435 1.00 0.00 C ATOM 0 H THR A 2 -3.604 -14.376 -22.250 1.00 0.00 H new ATOM 0 HA THR A 2 -5.940 -15.994 -21.461 1.00 0.00 H new ATOM 0 HB THR A 2 -6.742 -13.660 -20.854 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.451 -13.533 -18.754 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.983 -15.190 -19.125 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.293 -14.712 -19.413 1.00 0.00 H new ATOM 30 N THR A 3 -7.582 -14.226 -22.953 1.00 0.00 N ATOM 31 CA THR A 3 -8.457 -13.881 -24.065 1.00 0.00 C ATOM 32 C THR A 3 -8.417 -12.387 -24.326 1.00 0.00 C ATOM 33 O THR A 3 -8.197 -11.597 -23.409 1.00 0.00 O ATOM 34 CB THR A 3 -9.889 -14.303 -23.740 1.00 0.00 C ATOM 35 OG1 THR A 3 -10.235 -13.860 -22.441 1.00 0.00 O ATOM 36 CG2 THR A 3 -10.091 -15.800 -23.772 1.00 0.00 C ATOM 0 H THR A 3 -7.980 -14.034 -22.034 1.00 0.00 H new ATOM 0 HA THR A 3 -8.113 -14.404 -24.957 1.00 0.00 H new ATOM 0 HB THR A 3 -10.517 -13.852 -24.508 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.129 -16.032 -23.532 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.855 -16.178 -24.767 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.435 -16.271 -23.040 1.00 0.00 H new ATOM 43 N ALA A 4 -8.630 -12.000 -25.576 1.00 0.00 N ATOM 44 CA ALA A 4 -8.623 -10.600 -25.943 1.00 0.00 C ATOM 45 C ALA A 4 -9.995 -9.964 -25.707 1.00 0.00 C ATOM 46 O ALA A 4 -10.670 -10.275 -24.723 1.00 0.00 O ATOM 47 CB ALA A 4 -8.170 -10.449 -27.394 1.00 0.00 C ATOM 0 H ALA A 4 -8.809 -12.640 -26.350 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.914 -10.069 -25.308 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.166 -9.393 -27.666 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.165 -10.856 -27.506 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.855 -10.990 -28.047 1.00 0.00 H new ATOM 53 N VAL A 5 -10.399 -9.072 -26.608 1.00 0.00 N ATOM 54 CA VAL A 5 -11.687 -8.390 -26.501 1.00 0.00 C ATOM 55 C VAL A 5 -12.781 -9.155 -27.244 1.00 0.00 C ATOM 56 O VAL A 5 -12.606 -9.411 -28.455 1.00 0.00 O ATOM 57 CB VAL A 5 -11.610 -6.952 -27.061 1.00 0.00 C ATOM 58 CG1 VAL A 5 -12.935 -6.225 -26.881 1.00 0.00 C ATOM 59 CG2 VAL A 5 -10.482 -6.180 -26.389 1.00 0.00 C ATOM 60 OXT VAL A 5 -13.802 -9.491 -26.608 1.00 0.00 O ATOM 0 H VAL A 5 -9.850 -8.803 -27.425 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.935 -8.348 -25.440 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.402 -7.014 -28.129 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.854 -5.215 -27.283 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.721 -6.764 -27.410 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.181 -6.174 -25.820 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.441 -5.169 -26.794 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.663 -6.133 -25.315 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.534 -6.685 -26.576 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -1.106 -15.442 -26.681 1.00 0.00 O HETATM 72 C1 A2G A 7 -2.465 -15.467 -26.297 1.00 0.00 C HETATM 73 C2 A2G A 7 -3.343 -16.146 -27.365 1.00 0.00 C HETATM 74 N2 A2G A 7 -4.585 -16.551 -26.723 1.00 0.00 N HETATM 75 C3 A2G A 7 -2.707 -17.402 -28.014 1.00 0.00 C HETATM 76 O3 A2G A 7 -3.221 -17.525 -29.318 1.00 0.00 O HETATM 77 C4 A2G A 7 -1.161 -17.357 -28.092 1.00 0.00 C HETATM 78 O4 A2G A 7 -0.692 -16.703 -29.313 1.00 0.00 O HETATM 79 C5 A2G A 7 -0.560 -16.727 -26.829 1.00 0.00 C HETATM 80 C6 A2G A 7 0.969 -16.621 -26.889 1.00 0.00 C HETATM 81 C7 A2G A 7 -5.762 -16.263 -27.321 1.00 0.00 C HETATM 82 O7 A2G A 7 -5.889 -15.670 -28.385 1.00 0.00 O HETATM 83 C8 A2G A 7 -6.972 -16.760 -26.528 1.00 0.00 C HETATM 0 HO4 A2G A 7 -0.529 -15.754 -29.133 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -2.540 -17.246 -29.966 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -4.567 -17.047 -25.832 1.00 0.00 H new HETATM 0 H8B A2G A 7 -6.914 -17.843 -26.416 1.00 0.00 H new HETATM 0 H8A A2G A 7 -6.978 -16.293 -25.543 1.00 0.00 H new HETATM 0 H8 A2G A 7 -7.887 -16.499 -27.059 1.00 0.00 H new HETATM 0 H5 A2G A 7 -0.802 -17.369 -25.982 1.00 0.00 H new HETATM 0 H4 A2G A 7 -0.806 -18.386 -28.140 1.00 0.00 H new HETATM 0 H3 A2G A 7 -2.959 -18.253 -27.382 1.00 0.00 H new HETATM 0 H2 A2G A 7 -3.485 -15.421 -28.166 1.00 0.00 H new HETATM 96 O A2G A 10 -5.311 -11.077 -19.784 1.00 0.00 O HETATM 97 C1 A2G A 10 -5.479 -11.594 -21.089 1.00 0.00 C HETATM 98 C2 A2G A 10 -4.817 -10.678 -22.119 1.00 0.00 C HETATM 99 N2 A2G A 10 -4.788 -11.394 -23.388 1.00 0.00 N HETATM 100 C3 A2G A 10 -3.363 -10.307 -21.738 1.00 0.00 C HETATM 101 O3 A2G A 10 -2.998 -9.132 -22.427 1.00 0.00 O HETATM 102 C4 A2G A 10 -3.167 -10.070 -20.219 1.00 0.00 C HETATM 103 O4 A2G A 10 -3.452 -8.679 -19.860 1.00 0.00 O HETATM 104 C5 A2G A 10 -3.963 -11.093 -19.369 1.00 0.00 C HETATM 105 C6 A2G A 10 -3.886 -10.814 -17.858 1.00 0.00 C HETATM 106 C7 A2G A 10 -5.385 -10.851 -24.470 1.00 0.00 C HETATM 107 O7 A2G A 10 -5.972 -9.776 -24.491 1.00 0.00 O HETATM 108 C8 A2G A 10 -5.253 -11.724 -25.719 1.00 0.00 C HETATM 0 HO4 A2G A 10 -4.385 -8.601 -19.570 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -2.927 -8.389 -21.792 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -4.321 -12.298 -23.458 1.00 0.00 H new HETATM 0 H8B A2G A 10 -4.198 -11.864 -25.956 1.00 0.00 H new HETATM 0 H8A A2G A 10 -5.715 -12.694 -25.535 1.00 0.00 H new HETATM 0 H8 A2G A 10 -5.752 -11.237 -26.557 1.00 0.00 H new HETATM 0 H5 A2G A 10 -3.513 -12.073 -19.529 1.00 0.00 H new HETATM 0 H4 A2G A 10 -2.117 -10.242 -19.984 1.00 0.00 H new HETATM 0 H3 A2G A 10 -2.735 -11.153 -22.016 1.00 0.00 H new HETATM 0 H2 A2G A 10 -5.390 -9.752 -22.172 1.00 0.00 H new HETATM 121 O A2G A 13 -12.544 -13.877 -22.316 1.00 0.00 O HETATM 122 C1 A2G A 13 -11.405 -13.057 -22.392 1.00 0.00 C HETATM 123 C2 A2G A 13 -11.310 -12.197 -21.139 1.00 0.00 C HETATM 124 N2 A2G A 13 -10.031 -11.503 -21.147 1.00 0.00 N HETATM 125 C3 A2G A 13 -11.410 -13.025 -19.839 1.00 0.00 C HETATM 126 O3 A2G A 13 -11.875 -12.166 -18.823 1.00 0.00 O HETATM 127 C4 A2G A 13 -12.372 -14.256 -19.930 1.00 0.00 C HETATM 128 O4 A2G A 13 -13.709 -13.951 -19.428 1.00 0.00 O HETATM 129 C5 A2G A 13 -12.417 -14.888 -21.345 1.00 0.00 C HETATM 130 C6 A2G A 13 -13.572 -15.882 -21.524 1.00 0.00 C HETATM 131 C7 A2G A 13 -10.009 -10.166 -21.363 1.00 0.00 C HETATM 132 O7 A2G A 13 -10.996 -9.467 -21.560 1.00 0.00 O HETATM 133 C8 A2G A 13 -8.600 -9.570 -21.336 1.00 0.00 C HETATM 0 HO4 A2G A 13 -14.112 -14.763 -19.056 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -12.812 -12.373 -18.623 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -9.163 -12.016 -20.992 1.00 0.00 H new HETATM 0 H8B A2G A 13 -8.147 -9.752 -20.362 1.00 0.00 H new HETATM 0 H8A A2G A 13 -7.993 -10.037 -22.111 1.00 0.00 H new HETATM 0 H8 A2G A 13 -8.656 -8.496 -21.516 1.00 0.00 H new HETATM 0 H5 A2G A 13 -11.483 -15.437 -21.467 1.00 0.00 H new HETATM 0 H4 A2G A 13 -11.947 -15.014 -19.272 1.00 0.00 H new HETATM 0 H3 A2G A 13 -10.418 -13.430 -19.637 1.00 0.00 H new HETATM 0 H2 A2G A 13 -12.149 -11.501 -21.154 1.00 0.00 H new