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 110:sc= 0.311 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.248 USER MOD Single : A 10 A2G O3 : rot 104:sc= 0.262 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.252 USER MOD Single : A 13 A2G O3 : rot 99:sc= 0.273 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.243 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.626 3.036 -10.452 1.00 0.00 C HETATM 2 O ACE A 0 -10.372 3.616 -9.395 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.927 1.552 -10.536 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.925 1.406 -10.949 1.00 0.00 H new HETATM 0 H2 ACE A 0 -10.193 1.068 -11.180 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.880 1.114 -9.539 1.00 0.00 H new ATOM 7 N SER A 1 -10.668 3.652 -11.635 1.00 0.00 N ATOM 8 CA SER A 1 -10.416 5.086 -11.765 1.00 0.00 C ATOM 9 C SER A 1 -11.665 5.892 -11.412 1.00 0.00 C ATOM 10 O SER A 1 -12.721 5.323 -11.126 1.00 0.00 O ATOM 11 CB SER A 1 -9.958 5.420 -13.188 1.00 0.00 C ATOM 12 OG SER A 1 -10.921 5.005 -14.141 1.00 0.00 O ATOM 0 H SER A 1 -10.874 3.180 -12.515 1.00 0.00 H new ATOM 0 HA SER A 1 -9.624 5.356 -11.067 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.791 6.493 -13.278 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.005 4.931 -13.392 1.00 0.00 H new ATOM 17 N THR A 2 -11.540 7.218 -11.432 1.00 0.00 N ATOM 18 CA THR A 2 -12.662 8.095 -11.113 1.00 0.00 C ATOM 19 C THR A 2 -13.389 8.528 -12.397 1.00 0.00 C ATOM 20 O THR A 2 -13.317 7.835 -13.413 1.00 0.00 O ATOM 21 CB THR A 2 -12.158 9.305 -10.314 1.00 0.00 C ATOM 22 OG1 THR A 2 -10.951 9.784 -10.860 1.00 0.00 O ATOM 23 CG2 THR A 2 -11.901 8.998 -8.857 1.00 0.00 C ATOM 0 H THR A 2 -10.675 7.706 -11.665 1.00 0.00 H new ATOM 0 HA THR A 2 -13.382 7.554 -10.498 1.00 0.00 H new ATOM 0 HB THR A 2 -12.954 10.047 -10.378 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.547 9.897 -8.353 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.825 8.659 -8.388 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.145 8.216 -8.778 1.00 0.00 H new ATOM 30 N THR A 3 -14.104 9.654 -12.343 1.00 0.00 N ATOM 31 CA THR A 3 -14.854 10.161 -13.482 1.00 0.00 C ATOM 32 C THR A 3 -14.084 11.264 -14.185 1.00 0.00 C ATOM 33 O THR A 3 -13.422 12.075 -13.538 1.00 0.00 O ATOM 34 CB THR A 3 -16.190 10.709 -12.989 1.00 0.00 C ATOM 35 OG1 THR A 3 -15.994 11.405 -11.770 1.00 0.00 O ATOM 36 CG2 THR A 3 -17.219 9.632 -12.732 1.00 0.00 C ATOM 0 H THR A 3 -14.176 10.235 -11.508 1.00 0.00 H new ATOM 0 HA THR A 3 -15.016 9.348 -14.190 1.00 0.00 H new ATOM 0 HB THR A 3 -16.563 11.359 -13.781 1.00 0.00 H new ATOM 0 HG21 THR A 3 -18.145 10.089 -12.384 1.00 0.00 H new ATOM 0 HG22 THR A 3 -17.410 9.083 -13.654 1.00 0.00 H new ATOM 0 HG23 THR A 3 -16.845 8.946 -11.972 1.00 0.00 H new ATOM 43 N ALA A 4 -14.178 11.301 -15.508 1.00 0.00 N ATOM 44 CA ALA A 4 -13.496 12.319 -16.275 1.00 0.00 C ATOM 45 C ALA A 4 -14.343 13.593 -16.350 1.00 0.00 C ATOM 46 O ALA A 4 -14.997 13.967 -15.373 1.00 0.00 O ATOM 47 CB ALA A 4 -13.152 11.781 -17.663 1.00 0.00 C ATOM 0 H ALA A 4 -14.719 10.639 -16.064 1.00 0.00 H new ATOM 0 HA ALA A 4 -12.563 12.581 -15.777 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.638 12.553 -18.236 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -12.504 10.910 -17.565 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -14.068 11.495 -18.180 1.00 0.00 H new ATOM 53 N VAL A 5 -14.330 14.253 -17.502 1.00 0.00 N ATOM 54 CA VAL A 5 -15.102 15.481 -17.699 1.00 0.00 C ATOM 55 C VAL A 5 -16.493 15.187 -18.262 1.00 0.00 C ATOM 56 O VAL A 5 -16.637 14.182 -18.994 1.00 0.00 O ATOM 57 CB VAL A 5 -14.375 16.470 -18.640 1.00 0.00 C ATOM 58 CG1 VAL A 5 -13.095 16.981 -18.000 1.00 0.00 C ATOM 59 CG2 VAL A 5 -14.077 15.821 -19.989 1.00 0.00 C ATOM 60 OXT VAL A 5 -17.425 15.962 -17.966 1.00 0.00 O ATOM 0 H VAL A 5 -13.793 13.960 -18.318 1.00 0.00 H new ATOM 0 HA VAL A 5 -15.205 15.939 -16.715 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.037 17.319 -18.810 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.600 17.675 -18.680 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.334 17.494 -17.068 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.432 16.141 -17.793 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.566 16.537 -20.632 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.441 14.948 -19.840 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.011 15.514 -20.459 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -9.398 4.321 -15.742 1.00 0.00 O HETATM 72 C1 A2G A 7 -10.489 5.177 -15.483 1.00 0.00 C HETATM 73 C2 A2G A 7 -11.686 4.878 -16.409 1.00 0.00 C HETATM 74 N2 A2G A 7 -12.874 5.398 -15.744 1.00 0.00 N HETATM 75 C3 A2G A 7 -11.917 3.364 -16.701 1.00 0.00 C HETATM 76 O3 A2G A 7 -12.461 3.229 -17.999 1.00 0.00 O HETATM 77 C4 A2G A 7 -10.631 2.507 -16.639 1.00 0.00 C HETATM 78 O4 A2G A 7 -9.942 2.455 -17.928 1.00 0.00 O HETATM 79 C5 A2G A 7 -9.709 2.975 -15.513 1.00 0.00 C HETATM 80 C6 A2G A 7 -8.412 2.164 -15.422 1.00 0.00 C HETATM 81 C7 A2G A 7 -13.705 6.226 -16.416 1.00 0.00 C HETATM 82 O7 A2G A 7 -13.550 6.598 -17.574 1.00 0.00 O HETATM 83 C8 A2G A 7 -14.906 6.680 -15.579 1.00 0.00 C HETATM 0 HO4 A2G A 7 -9.254 3.152 -17.960 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -11.793 2.829 -18.594 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -13.077 5.139 -14.779 1.00 0.00 H new HETATM 0 H8B A2G A 7 -15.485 5.809 -15.271 1.00 0.00 H new HETATM 0 H8A A2G A 7 -14.553 7.212 -14.695 1.00 0.00 H new HETATM 0 H8 A2G A 7 -15.535 7.342 -16.174 1.00 0.00 H new HETATM 0 H5 A2G A 7 -10.232 2.833 -14.567 1.00 0.00 H new HETATM 0 H4 A2G A 7 -10.932 1.485 -16.410 1.00 0.00 H new HETATM 0 H3 A2G A 7 -12.588 3.001 -15.922 1.00 0.00 H new HETATM 0 H2 A2G A 7 -11.478 5.344 -17.372 1.00 0.00 H new HETATM 96 O A2G A 10 -10.670 12.030 -10.413 1.00 0.00 O HETATM 97 C1 A2G A 10 -11.053 11.093 -11.391 1.00 0.00 C HETATM 98 C2 A2G A 10 -10.111 11.170 -12.584 1.00 0.00 C HETATM 99 N2 A2G A 10 -10.412 10.059 -13.477 1.00 0.00 N HETATM 100 C3 A2G A 10 -8.634 11.061 -12.159 1.00 0.00 C HETATM 101 O3 A2G A 10 -7.850 11.612 -13.187 1.00 0.00 O HETATM 102 C4 A2G A 10 -8.303 11.789 -10.827 1.00 0.00 C HETATM 103 O4 A2G A 10 -7.871 13.164 -11.048 1.00 0.00 O HETATM 104 C5 A2G A 10 -9.449 11.694 -9.794 1.00 0.00 C HETATM 105 C6 A2G A 10 -9.235 12.628 -8.599 1.00 0.00 C HETATM 106 C7 A2G A 10 -10.675 10.307 -14.777 1.00 0.00 C HETATM 107 O7 A2G A 10 -10.690 11.416 -15.297 1.00 0.00 O HETATM 108 C8 A2G A 10 -10.965 9.038 -15.580 1.00 0.00 C HETATM 0 HO4 A2G A 10 -8.641 13.765 -10.968 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -7.539 12.502 -12.920 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -10.424 9.103 -13.123 1.00 0.00 H new HETATM 0 H8B A2G A 10 -10.101 8.375 -15.538 1.00 0.00 H new HETATM 0 H8A A2G A 10 -11.832 8.531 -15.158 1.00 0.00 H new HETATM 0 H8 A2G A 10 -11.169 9.303 -16.618 1.00 0.00 H new HETATM 0 H5 A2G A 10 -9.466 10.668 -9.425 1.00 0.00 H new HETATM 0 H4 A2G A 10 -7.457 11.258 -10.389 1.00 0.00 H new HETATM 0 H3 A2G A 10 -8.421 10.006 -11.989 1.00 0.00 H new HETATM 0 H2 A2G A 10 -10.256 12.134 -13.071 1.00 0.00 H new HETATM 121 O A2G A 13 -17.982 12.433 -11.172 1.00 0.00 O HETATM 122 C1 A2G A 13 -16.681 12.643 -11.685 1.00 0.00 C HETATM 123 C2 A2G A 13 -15.882 13.546 -10.740 1.00 0.00 C HETATM 124 N2 A2G A 13 -14.476 13.515 -11.129 1.00 0.00 N HETATM 125 C3 A2G A 13 -15.965 13.097 -9.266 1.00 0.00 C HETATM 126 O3 A2G A 13 -15.710 14.211 -8.453 1.00 0.00 O HETATM 127 C4 A2G A 13 -17.329 12.473 -8.855 1.00 0.00 C HETATM 128 O4 A2G A 13 -18.247 13.471 -8.307 1.00 0.00 O HETATM 129 C5 A2G A 13 -17.974 11.658 -9.994 1.00 0.00 C HETATM 130 C6 A2G A 13 -19.402 11.189 -9.672 1.00 0.00 C HETATM 131 C7 A2G A 13 -13.801 14.682 -11.241 1.00 0.00 C HETATM 132 O7 A2G A 13 -14.277 15.794 -11.047 1.00 0.00 O HETATM 133 C8 A2G A 13 -12.331 14.497 -11.632 1.00 0.00 C HETATM 0 HO4 A2G A 13 -18.827 13.809 -9.021 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -16.558 14.588 -8.140 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -14.009 12.627 -11.314 1.00 0.00 H new HETATM 0 H8B A2G A 13 -11.826 13.897 -10.875 1.00 0.00 H new HETATM 0 H8A A2G A 13 -12.272 13.990 -12.595 1.00 0.00 H new HETATM 0 H8 A2G A 13 -11.848 15.472 -11.705 1.00 0.00 H new HETATM 0 H5 A2G A 13 -17.373 10.758 -10.125 1.00 0.00 H new HETATM 0 H4 A2G A 13 -17.114 11.766 -8.054 1.00 0.00 H new HETATM 0 H3 A2G A 13 -15.225 12.307 -9.138 1.00 0.00 H new HETATM 0 H2 A2G A 13 -16.312 14.544 -10.819 1.00 0.00 H new