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 95:sc= 0.307 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.283 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.335 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.33 USER MOD Single : A 13 A2G O3 : rot 104:sc= 0.371 USER MOD Single : A 13 A2G O4 : rot -150:sc= 0.318 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.221 1.515 -10.101 1.00 0.00 C HETATM 2 O ACE A 0 -10.159 1.366 -9.493 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.462 2.637 -11.092 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.691 2.215 -12.071 1.00 0.00 H new HETATM 0 H2 ACE A 0 -12.300 3.247 -10.754 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.568 3.257 -11.164 1.00 0.00 H new ATOM 7 N SER A 1 -12.272 0.704 -9.950 1.00 0.00 N ATOM 8 CA SER A 1 -12.234 -0.440 -9.041 1.00 0.00 C ATOM 9 C SER A 1 -11.536 -1.632 -9.689 1.00 0.00 C ATOM 10 O SER A 1 -11.586 -1.807 -10.909 1.00 0.00 O ATOM 11 CB SER A 1 -13.648 -0.836 -8.619 1.00 0.00 C ATOM 12 OG SER A 1 -14.336 -1.432 -9.701 1.00 0.00 O ATOM 0 H SER A 1 -13.156 0.820 -10.445 1.00 0.00 H new ATOM 0 HA SER A 1 -11.668 -0.144 -8.158 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.603 -1.531 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.191 0.044 -8.274 1.00 0.00 H new ATOM 17 N THR A 2 -10.885 -2.446 -8.863 1.00 0.00 N ATOM 18 CA THR A 2 -10.172 -3.624 -9.349 1.00 0.00 C ATOM 19 C THR A 2 -11.014 -4.895 -9.216 1.00 0.00 C ATOM 20 O THR A 2 -12.208 -4.840 -8.913 1.00 0.00 O ATOM 21 CB THR A 2 -8.852 -3.794 -8.599 1.00 0.00 C ATOM 22 OG1 THR A 2 -9.063 -3.701 -7.204 1.00 0.00 O ATOM 23 CG2 THR A 2 -7.813 -2.762 -8.975 1.00 0.00 C ATOM 0 H THR A 2 -10.836 -2.312 -7.853 1.00 0.00 H new ATOM 0 HA THR A 2 -9.969 -3.467 -10.408 1.00 0.00 H new ATOM 0 HB THR A 2 -8.479 -4.778 -8.882 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.901 -2.940 -8.406 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.596 -2.835 -10.041 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.192 -1.765 -8.750 1.00 0.00 H new ATOM 30 N THR A 3 -10.369 -6.034 -9.461 1.00 0.00 N ATOM 31 CA THR A 3 -11.010 -7.340 -9.390 1.00 0.00 C ATOM 32 C THR A 3 -10.598 -8.088 -8.123 1.00 0.00 C ATOM 33 O THR A 3 -9.801 -7.588 -7.329 1.00 0.00 O ATOM 34 CB THR A 3 -10.606 -8.144 -10.624 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.203 -8.067 -10.805 1.00 0.00 O ATOM 36 CG2 THR A 3 -11.244 -7.636 -11.895 1.00 0.00 C ATOM 0 H THR A 3 -9.382 -6.074 -9.715 1.00 0.00 H new ATOM 0 HA THR A 3 -12.091 -7.207 -9.359 1.00 0.00 H new ATOM 0 HB THR A 3 -10.944 -9.165 -10.444 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.918 -8.248 -12.736 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.329 -7.692 -11.805 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.946 -6.601 -12.063 1.00 0.00 H new ATOM 43 N ALA A 4 -11.133 -9.295 -7.950 1.00 0.00 N ATOM 44 CA ALA A 4 -10.816 -10.119 -6.799 1.00 0.00 C ATOM 45 C ALA A 4 -11.016 -11.602 -7.130 1.00 0.00 C ATOM 46 O ALA A 4 -10.779 -12.025 -8.264 1.00 0.00 O ATOM 47 CB ALA A 4 -11.676 -9.701 -5.610 1.00 0.00 C ATOM 0 H ALA A 4 -11.792 -9.721 -8.601 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.768 -9.975 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.433 -10.323 -4.749 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.481 -8.656 -5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.729 -9.824 -5.862 1.00 0.00 H new ATOM 53 N VAL A 5 -11.446 -12.386 -6.143 1.00 0.00 N ATOM 54 CA VAL A 5 -11.676 -13.819 -6.331 1.00 0.00 C ATOM 55 C VAL A 5 -12.829 -14.311 -5.456 1.00 0.00 C ATOM 56 O VAL A 5 -12.784 -14.077 -4.229 1.00 0.00 O ATOM 57 CB VAL A 5 -10.411 -14.647 -5.998 1.00 0.00 C ATOM 58 CG1 VAL A 5 -10.652 -16.129 -6.245 1.00 0.00 C ATOM 59 CG2 VAL A 5 -9.217 -14.164 -6.812 1.00 0.00 C ATOM 60 OXT VAL A 5 -13.767 -14.926 -6.007 1.00 0.00 O ATOM 0 H VAL A 5 -11.643 -12.052 -5.200 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.929 -13.960 -7.382 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.188 -14.505 -4.940 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.749 -16.690 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.472 -16.474 -5.616 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.908 -16.286 -7.293 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.340 -14.761 -6.561 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.435 -14.269 -7.875 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.021 -13.116 -6.583 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -16.390 -0.483 -9.229 1.00 0.00 O HETATM 72 C1 A2G A 7 -15.702 -1.694 -9.431 1.00 0.00 C HETATM 73 C2 A2G A 7 -16.257 -2.458 -10.641 1.00 0.00 C HETATM 74 N2 A2G A 7 -15.256 -3.454 -11.004 1.00 0.00 N HETATM 75 C3 A2G A 7 -16.543 -1.558 -11.876 1.00 0.00 C HETATM 76 O3 A2G A 7 -17.583 -2.143 -12.635 1.00 0.00 O HETATM 77 C4 A2G A 7 -16.974 -0.115 -11.514 1.00 0.00 C HETATM 78 O4 A2G A 7 -18.424 -0.004 -11.365 1.00 0.00 O HETATM 79 C5 A2G A 7 -16.223 0.423 -10.286 1.00 0.00 C HETATM 80 C6 A2G A 7 -16.761 1.781 -9.840 1.00 0.00 C HETATM 81 C7 A2G A 7 -15.600 -4.760 -11.045 1.00 0.00 C HETATM 82 O7 A2G A 7 -16.714 -5.207 -10.800 1.00 0.00 O HETATM 83 C8 A2G A 7 -14.435 -5.672 -11.437 1.00 0.00 C HETATM 0 HO4 A2G A 7 -18.665 -0.114 -10.421 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -18.440 -1.744 -12.378 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -14.303 -3.167 -11.225 1.00 0.00 H new HETATM 0 H8B A2G A 7 -14.072 -5.394 -12.426 1.00 0.00 H new HETATM 0 H8A A2G A 7 -13.629 -5.565 -10.711 1.00 0.00 H new HETATM 0 H8 A2G A 7 -14.773 -6.708 -11.453 1.00 0.00 H new HETATM 0 H5 A2G A 7 -15.173 0.540 -10.556 1.00 0.00 H new HETATM 0 H4 A2G A 7 -16.691 0.521 -12.353 1.00 0.00 H new HETATM 0 H3 A2G A 7 -15.607 -1.489 -12.430 1.00 0.00 H new HETATM 0 H2 A2G A 7 -17.215 -2.894 -10.358 1.00 0.00 H new HETATM 96 O A2G A 10 -7.090 -4.280 -6.149 1.00 0.00 O HETATM 97 C1 A2G A 10 -8.392 -4.708 -6.462 1.00 0.00 C HETATM 98 C2 A2G A 10 -9.188 -4.944 -5.183 1.00 0.00 C HETATM 99 N2 A2G A 10 -10.575 -5.167 -5.569 1.00 0.00 N HETATM 100 C3 A2G A 10 -9.125 -3.742 -4.214 1.00 0.00 C HETATM 101 O3 A2G A 10 -9.405 -4.213 -2.917 1.00 0.00 O HETATM 102 C4 A2G A 10 -7.741 -3.035 -4.185 1.00 0.00 C HETATM 103 O4 A2G A 10 -6.869 -3.601 -3.159 1.00 0.00 O HETATM 104 C5 A2G A 10 -7.069 -2.993 -5.579 1.00 0.00 C HETATM 105 C6 A2G A 10 -5.617 -2.515 -5.523 1.00 0.00 C HETATM 106 C7 A2G A 10 -11.202 -6.291 -5.163 1.00 0.00 C HETATM 107 O7 A2G A 10 -10.699 -7.173 -4.476 1.00 0.00 O HETATM 108 C8 A2G A 10 -12.649 -6.376 -5.653 1.00 0.00 C HETATM 0 HO4 A2G A 10 -6.301 -4.293 -3.558 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -8.594 -4.166 -2.370 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -11.067 -4.480 -6.140 1.00 0.00 H new HETATM 0 H8B A2G A 10 -13.213 -5.525 -5.271 1.00 0.00 H new HETATM 0 H8A A2G A 10 -12.665 -6.362 -6.743 1.00 0.00 H new HETATM 0 H8 A2G A 10 -13.101 -7.301 -5.295 1.00 0.00 H new HETATM 0 H5 A2G A 10 -7.635 -2.282 -6.181 1.00 0.00 H new HETATM 0 H4 A2G A 10 -7.920 -1.996 -3.909 1.00 0.00 H new HETATM 0 H3 A2G A 10 -9.851 -3.008 -4.563 1.00 0.00 H new HETATM 0 H2 A2G A 10 -8.761 -5.800 -4.660 1.00 0.00 H new HETATM 121 O A2G A 13 -8.584 -9.797 -12.205 1.00 0.00 O HETATM 122 C1 A2G A 13 -8.559 -9.328 -10.882 1.00 0.00 C HETATM 123 C2 A2G A 13 -7.113 -9.138 -10.434 1.00 0.00 C HETATM 124 N2 A2G A 13 -7.115 -8.458 -9.147 1.00 0.00 N HETATM 125 C3 A2G A 13 -6.276 -8.305 -11.428 1.00 0.00 C HETATM 126 O3 A2G A 13 -4.930 -8.684 -11.272 1.00 0.00 O HETATM 127 C4 A2G A 13 -6.667 -8.504 -12.921 1.00 0.00 C HETATM 128 O4 A2G A 13 -5.803 -9.483 -13.571 1.00 0.00 O HETATM 129 C5 A2G A 13 -8.166 -8.827 -13.133 1.00 0.00 C HETATM 130 C6 A2G A 13 -8.446 -9.363 -14.540 1.00 0.00 C HETATM 131 C7 A2G A 13 -6.378 -8.962 -8.135 1.00 0.00 C HETATM 132 O7 A2G A 13 -5.685 -9.971 -8.198 1.00 0.00 O HETATM 133 C8 A2G A 13 -6.482 -8.135 -6.854 1.00 0.00 C HETATM 0 HO4 A2G A 13 -5.721 -9.266 -14.523 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -4.664 -9.261 -12.018 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -7.667 -7.611 -9.012 1.00 0.00 H new HETATM 0 H8B A2G A 13 -6.132 -7.121 -7.046 1.00 0.00 H new HETATM 0 H8A A2G A 13 -7.520 -8.104 -6.524 1.00 0.00 H new HETATM 0 H8 A2G A 13 -5.868 -8.590 -6.077 1.00 0.00 H new HETATM 0 H5 A2G A 13 -8.714 -7.895 -12.996 1.00 0.00 H new HETATM 0 H4 A2G A 13 -6.507 -7.540 -13.404 1.00 0.00 H new HETATM 0 H3 A2G A 13 -6.459 -7.255 -11.199 1.00 0.00 H new HETATM 0 H2 A2G A 13 -6.657 -10.126 -10.374 1.00 0.00 H new