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 108:sc= 0.273 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.267 USER MOD Single : A 10 A2G O3 : rot 103:sc= 0.327 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.274 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.356 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.297 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.161 20.082 -7.262 1.00 0.00 C HETATM 2 O ACE A 0 12.350 20.772 -7.884 1.00 0.00 O HETATM 3 CH3 ACE A 0 14.461 19.579 -7.859 1.00 0.00 C HETATM 0 H1 ACE A 0 15.300 19.963 -7.279 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.474 18.489 -7.837 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.545 19.922 -8.890 1.00 0.00 H new ATOM 7 N SER A 1 12.981 19.704 -5.996 1.00 0.00 N ATOM 8 CA SER A 1 11.791 20.088 -5.237 1.00 0.00 C ATOM 9 C SER A 1 11.922 21.505 -4.679 1.00 0.00 C ATOM 10 O SER A 1 12.962 22.151 -4.828 1.00 0.00 O ATOM 11 CB SER A 1 11.551 19.099 -4.094 1.00 0.00 C ATOM 12 OG SER A 1 12.573 19.204 -3.120 1.00 0.00 O ATOM 0 H SER A 1 13.645 19.132 -5.474 1.00 0.00 H new ATOM 0 HA SER A 1 10.940 20.067 -5.917 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.582 19.294 -3.634 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.518 18.083 -4.486 1.00 0.00 H new ATOM 17 N THR A 2 10.856 21.981 -4.036 1.00 0.00 N ATOM 18 CA THR A 2 10.842 23.319 -3.450 1.00 0.00 C ATOM 19 C THR A 2 11.204 23.270 -1.965 1.00 0.00 C ATOM 20 O THR A 2 11.691 22.252 -1.468 1.00 0.00 O ATOM 21 CB THR A 2 9.466 23.960 -3.638 1.00 0.00 C ATOM 22 OG1 THR A 2 8.451 23.028 -3.330 1.00 0.00 O ATOM 23 CG2 THR A 2 9.220 24.451 -5.047 1.00 0.00 C ATOM 0 H THR A 2 9.990 21.458 -3.908 1.00 0.00 H new ATOM 0 HA THR A 2 11.590 23.925 -3.962 1.00 0.00 H new ATOM 0 HB THR A 2 9.445 24.818 -2.966 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.226 24.894 -5.110 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.968 25.200 -5.307 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.288 23.614 -5.741 1.00 0.00 H new ATOM 30 N THR A 3 10.976 24.381 -1.265 1.00 0.00 N ATOM 31 CA THR A 3 11.283 24.485 0.151 1.00 0.00 C ATOM 32 C THR A 3 10.020 24.363 0.996 1.00 0.00 C ATOM 33 O THR A 3 8.908 24.311 0.468 1.00 0.00 O ATOM 34 CB THR A 3 11.947 25.835 0.401 1.00 0.00 C ATOM 35 OG1 THR A 3 11.201 26.851 -0.238 1.00 0.00 O ATOM 36 CG2 THR A 3 13.352 25.915 -0.144 1.00 0.00 C ATOM 0 H THR A 3 10.575 25.228 -1.667 1.00 0.00 H new ATOM 0 HA THR A 3 11.952 23.673 0.435 1.00 0.00 H new ATOM 0 HB THR A 3 11.983 25.960 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.768 26.900 0.066 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.970 25.151 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.334 25.751 -1.221 1.00 0.00 H new ATOM 43 N ALA A 4 10.203 24.331 2.310 1.00 0.00 N ATOM 44 CA ALA A 4 9.094 24.230 3.237 1.00 0.00 C ATOM 45 C ALA A 4 9.472 24.833 4.594 1.00 0.00 C ATOM 46 O ALA A 4 10.225 25.808 4.656 1.00 0.00 O ATOM 47 CB ALA A 4 8.676 22.770 3.383 1.00 0.00 C ATOM 0 H ALA A 4 11.119 24.374 2.756 1.00 0.00 H new ATOM 0 HA ALA A 4 8.248 24.796 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.842 22.698 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.371 22.380 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.516 22.187 3.761 1.00 0.00 H new ATOM 53 N VAL A 5 8.950 24.256 5.673 1.00 0.00 N ATOM 54 CA VAL A 5 9.238 24.738 7.022 1.00 0.00 C ATOM 55 C VAL A 5 10.446 24.018 7.619 1.00 0.00 C ATOM 56 O VAL A 5 10.429 22.769 7.661 1.00 0.00 O ATOM 57 CB VAL A 5 8.023 24.550 7.959 1.00 0.00 C ATOM 58 CG1 VAL A 5 8.311 25.111 9.343 1.00 0.00 C ATOM 59 CG2 VAL A 5 6.784 25.209 7.365 1.00 0.00 C ATOM 60 OXT VAL A 5 11.398 24.710 8.037 1.00 0.00 O ATOM 0 H VAL A 5 8.324 23.452 5.640 1.00 0.00 H new ATOM 0 HA VAL A 5 9.460 25.802 6.937 1.00 0.00 H new ATOM 0 HB VAL A 5 7.835 23.481 8.059 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.440 24.966 9.983 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.168 24.594 9.774 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.531 26.176 9.265 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.938 25.067 8.038 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.967 26.275 7.233 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.559 24.757 6.399 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 12.476 16.938 -2.652 1.00 0.00 O HETATM 72 C1 A2G A 7 12.468 18.234 -2.090 1.00 0.00 C HETATM 73 C2 A2G A 7 13.654 18.446 -1.125 1.00 0.00 C HETATM 74 N2 A2G A 7 13.886 19.880 -1.023 1.00 0.00 N HETATM 75 C3 A2G A 7 14.986 17.782 -1.569 1.00 0.00 C HETATM 76 O3 A2G A 7 15.673 17.396 -0.403 1.00 0.00 O HETATM 77 C4 A2G A 7 14.807 16.526 -2.468 1.00 0.00 C HETATM 78 O4 A2G A 7 14.705 15.289 -1.694 1.00 0.00 O HETATM 79 C5 A2G A 7 13.622 16.702 -3.423 1.00 0.00 C HETATM 80 C6 A2G A 7 13.387 15.497 -4.346 1.00 0.00 C HETATM 81 C7 A2G A 7 14.049 20.439 0.195 1.00 0.00 C HETATM 82 O7 A2G A 7 14.016 19.835 1.261 1.00 0.00 O HETATM 83 C8 A2G A 7 14.292 21.948 0.134 1.00 0.00 C HETATM 0 HO4 A2G A 7 13.761 15.081 -1.533 1.00 0.00 H new HETATM 0 HO3 A2G A 7 15.646 16.420 -0.315 1.00 0.00 H new HETATM 0 HN2 A2G A 7 13.925 20.456 -1.864 1.00 0.00 H new HETATM 0 H8B A2G A 7 15.194 22.148 -0.445 1.00 0.00 H new HETATM 0 H8A A2G A 7 13.440 22.435 -0.341 1.00 0.00 H new HETATM 0 H8 A2G A 7 14.415 22.338 1.144 1.00 0.00 H new HETATM 0 H5 A2G A 7 13.849 17.541 -4.081 1.00 0.00 H new HETATM 0 H4 A2G A 7 15.711 16.430 -3.069 1.00 0.00 H new HETATM 0 H3 A2G A 7 15.528 18.514 -2.168 1.00 0.00 H new HETATM 0 H2 A2G A 7 13.375 17.975 -0.182 1.00 0.00 H new HETATM 96 O A2G A 10 6.419 24.132 -3.280 1.00 0.00 O HETATM 97 C1 A2G A 10 7.433 23.547 -2.491 1.00 0.00 C HETATM 98 C2 A2G A 10 6.868 22.377 -1.692 1.00 0.00 C HETATM 99 N2 A2G A 10 7.992 21.668 -1.099 1.00 0.00 N HETATM 100 C3 A2G A 10 6.080 21.380 -2.566 1.00 0.00 C HETATM 101 O3 A2G A 10 5.171 20.712 -1.722 1.00 0.00 O HETATM 102 C4 A2G A 10 5.282 22.052 -3.725 1.00 0.00 C HETATM 103 O4 A2G A 10 3.903 22.355 -3.348 1.00 0.00 O HETATM 104 C5 A2G A 10 6.003 23.278 -4.319 1.00 0.00 C HETATM 105 C6 A2G A 10 5.112 24.047 -5.302 1.00 0.00 C HETATM 106 C7 A2G A 10 8.053 21.527 0.241 1.00 0.00 C HETATM 107 O7 A2G A 10 7.224 21.954 1.035 1.00 0.00 O HETATM 108 C8 A2G A 10 9.297 20.765 0.704 1.00 0.00 C HETATM 0 HO4 A2G A 10 3.846 23.282 -3.034 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.271 21.076 -1.857 1.00 0.00 H new HETATM 0 HN2 A2G A 10 8.727 21.281 -1.691 1.00 0.00 H new HETATM 0 H8B A2G A 10 9.297 19.767 0.265 1.00 0.00 H new HETATM 0 H8A A2G A 10 10.191 21.301 0.386 1.00 0.00 H new HETATM 0 H8 A2G A 10 9.290 20.683 1.791 1.00 0.00 H new HETATM 0 H5 A2G A 10 6.870 22.918 -4.874 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.236 21.311 -4.523 1.00 0.00 H new HETATM 0 H3 A2G A 10 6.799 20.709 -3.036 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.179 22.777 -0.948 1.00 0.00 H new HETATM 121 O A2G A 13 12.150 28.843 0.445 1.00 0.00 O HETATM 122 C1 A2G A 13 11.018 28.014 0.545 1.00 0.00 C HETATM 123 C2 A2G A 13 9.776 28.726 0.010 1.00 0.00 C HETATM 124 N2 A2G A 13 8.752 27.708 -0.191 1.00 0.00 N HETATM 125 C3 A2G A 13 10.004 29.456 -1.341 1.00 0.00 C HETATM 126 O3 A2G A 13 9.138 30.568 -1.397 1.00 0.00 O HETATM 127 C4 A2G A 13 11.457 29.981 -1.550 1.00 0.00 C HETATM 128 O4 A2G A 13 11.596 31.372 -1.128 1.00 0.00 O HETATM 129 C5 A2G A 13 12.518 29.080 -0.889 1.00 0.00 C HETATM 130 C6 A2G A 13 13.928 29.687 -0.928 1.00 0.00 C HETATM 131 C7 A2G A 13 7.734 27.607 0.691 1.00 0.00 C HETATM 132 O7 A2G A 13 7.581 28.313 1.681 1.00 0.00 O HETATM 133 C8 A2G A 13 6.746 26.493 0.335 1.00 0.00 C HETATM 0 HO4 A2G A 13 11.914 31.403 -0.201 1.00 0.00 H new HETATM 0 HO3 A2G A 13 9.649 31.389 -1.240 1.00 0.00 H new HETATM 0 HN2 A2G A 13 8.804 27.077 -0.991 1.00 0.00 H new HETATM 0 H8B A2G A 13 6.316 26.688 -0.647 1.00 0.00 H new HETATM 0 H8A A2G A 13 7.267 25.536 0.319 1.00 0.00 H new HETATM 0 H8 A2G A 13 5.951 26.460 1.080 1.00 0.00 H new HETATM 0 H5 A2G A 13 12.555 28.150 -1.457 1.00 0.00 H new HETATM 0 H4 A2G A 13 11.644 29.942 -2.623 1.00 0.00 H new HETATM 0 H3 A2G A 13 9.812 28.721 -2.123 1.00 0.00 H new HETATM 0 H2 A2G A 13 9.493 29.490 0.734 1.00 0.00 H new