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 106:sc= 0.252 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.25 USER MOD Single : A 10 A2G O3 : rot 112:sc= 0.324 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.289 USER MOD Single : A 13 A2G O3 : rot 111:sc= 0.38 USER MOD Single : A 13 A2G O4 : rot 95:sc= 0.359 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -4.355 33.160 -26.422 1.00 0.00 C HETATM 2 O ACE A 0 -5.565 33.273 -26.214 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.733 33.257 -27.802 1.00 0.00 C HETATM 0 H1 ACE A 0 -3.018 34.080 -27.822 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.219 32.325 -28.036 1.00 0.00 H new HETATM 0 H3 ACE A 0 -4.514 33.436 -28.541 1.00 0.00 H new ATOM 7 N SER A 1 -3.463 32.940 -25.455 1.00 0.00 N ATOM 8 CA SER A 1 -3.862 32.814 -24.053 1.00 0.00 C ATOM 9 C SER A 1 -2.692 33.095 -23.110 1.00 0.00 C ATOM 10 O SER A 1 -1.560 33.310 -23.549 1.00 0.00 O ATOM 11 CB SER A 1 -4.396 31.410 -23.792 1.00 0.00 C ATOM 12 OG SER A 1 -3.449 30.471 -24.234 1.00 0.00 O ATOM 0 H SER A 1 -2.460 32.845 -25.617 1.00 0.00 H new ATOM 0 HA SER A 1 -4.641 33.551 -23.860 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.593 31.274 -22.729 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.342 31.264 -24.313 1.00 0.00 H new ATOM 17 N THR A 2 -2.982 33.088 -21.810 1.00 0.00 N ATOM 18 CA THR A 2 -1.971 33.337 -20.786 1.00 0.00 C ATOM 19 C THR A 2 -1.412 32.026 -20.227 1.00 0.00 C ATOM 20 O THR A 2 -1.648 30.949 -20.779 1.00 0.00 O ATOM 21 CB THR A 2 -2.575 34.169 -19.655 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.832 33.636 -19.287 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.791 35.620 -20.024 1.00 0.00 C ATOM 0 H THR A 2 -3.916 32.911 -21.440 1.00 0.00 H new ATOM 0 HA THR A 2 -1.149 33.886 -21.246 1.00 0.00 H new ATOM 0 HB THR A 2 -1.856 34.126 -18.837 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.222 36.151 -19.175 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.836 36.074 -20.289 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.471 35.682 -20.874 1.00 0.00 H new ATOM 30 N THR A 3 -0.668 32.134 -19.127 1.00 0.00 N ATOM 31 CA THR A 3 -0.066 30.985 -18.472 1.00 0.00 C ATOM 32 C THR A 3 -0.863 30.599 -17.235 1.00 0.00 C ATOM 33 O THR A 3 -1.461 31.456 -16.583 1.00 0.00 O ATOM 34 CB THR A 3 1.365 31.335 -18.082 1.00 0.00 C ATOM 35 OG1 THR A 3 1.391 32.611 -17.464 1.00 0.00 O ATOM 36 CG2 THR A 3 2.296 31.390 -19.271 1.00 0.00 C ATOM 0 H THR A 3 -0.469 33.023 -18.669 1.00 0.00 H new ATOM 0 HA THR A 3 -0.067 30.137 -19.156 1.00 0.00 H new ATOM 0 HB THR A 3 1.704 30.549 -17.407 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.301 31.643 -18.935 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.313 30.419 -19.765 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.946 32.148 -19.972 1.00 0.00 H new ATOM 43 N ALA A 4 -0.867 29.311 -16.910 1.00 0.00 N ATOM 44 CA ALA A 4 -1.586 28.833 -15.749 1.00 0.00 C ATOM 45 C ALA A 4 -0.731 28.969 -14.487 1.00 0.00 C ATOM 46 O ALA A 4 0.008 29.945 -14.333 1.00 0.00 O ATOM 47 CB ALA A 4 -2.035 27.392 -15.977 1.00 0.00 C ATOM 0 H ALA A 4 -0.380 28.586 -17.436 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.475 29.446 -15.600 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.576 27.036 -15.100 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.688 27.348 -16.849 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.162 26.761 -16.145 1.00 0.00 H new ATOM 53 N VAL A 5 -0.835 27.993 -13.590 1.00 0.00 N ATOM 54 CA VAL A 5 -0.071 28.000 -12.343 1.00 0.00 C ATOM 55 C VAL A 5 0.274 26.582 -11.889 1.00 0.00 C ATOM 56 O VAL A 5 1.431 26.362 -11.475 1.00 0.00 O ATOM 57 CB VAL A 5 -0.836 28.717 -11.205 1.00 0.00 C ATOM 58 CG1 VAL A 5 -0.687 30.225 -11.319 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.310 28.323 -11.208 1.00 0.00 C ATOM 60 OXT VAL A 5 -0.614 25.703 -11.952 1.00 0.00 O ATOM 0 H VAL A 5 -1.444 27.182 -13.703 1.00 0.00 H new ATOM 0 HA VAL A 5 0.849 28.546 -12.552 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.400 28.401 -10.257 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.233 30.707 -10.508 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.368 30.492 -11.255 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.088 30.559 -12.276 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.826 28.840 -10.399 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.759 28.601 -12.161 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.399 27.246 -11.066 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -4.932 28.736 -24.609 1.00 0.00 O HETATM 72 C1 A2G A 7 -3.759 29.131 -23.923 1.00 0.00 C HETATM 73 C2 A2G A 7 -2.537 28.316 -24.365 1.00 0.00 C HETATM 74 N2 A2G A 7 -1.356 29.064 -23.967 1.00 0.00 N HETATM 75 C3 A2G A 7 -2.451 28.097 -25.894 1.00 0.00 C HETATM 76 O3 A2G A 7 -1.735 26.914 -26.120 1.00 0.00 O HETATM 77 C4 A2G A 7 -3.833 27.994 -26.591 1.00 0.00 C HETATM 78 O4 A2G A 7 -4.333 26.620 -26.612 1.00 0.00 O HETATM 79 C5 A2G A 7 -4.851 28.975 -25.989 1.00 0.00 C HETATM 80 C6 A2G A 7 -6.238 28.818 -26.626 1.00 0.00 C HETATM 81 C7 A2G A 7 -0.633 28.650 -22.905 1.00 0.00 C HETATM 82 O7 A2G A 7 -0.883 27.667 -22.217 1.00 0.00 O HETATM 83 C8 A2G A 7 0.574 29.546 -22.619 1.00 0.00 C HETATM 0 HO4 A2G A 7 -4.921 26.474 -25.842 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -2.352 26.206 -26.401 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -1.076 29.896 -24.486 1.00 0.00 H new HETATM 0 H8B A2G A 7 1.234 29.555 -23.486 1.00 0.00 H new HETATM 0 H8A A2G A 7 0.233 30.561 -22.412 1.00 0.00 H new HETATM 0 H8 A2G A 7 1.115 29.162 -21.754 1.00 0.00 H new HETATM 0 H5 A2G A 7 -4.517 29.993 -26.187 1.00 0.00 H new HETATM 0 H4 A2G A 7 -3.690 28.289 -27.631 1.00 0.00 H new HETATM 0 H3 A2G A 7 -1.957 28.969 -26.322 1.00 0.00 H new HETATM 0 H2 A2G A 7 -2.615 27.333 -23.901 1.00 0.00 H new HETATM 96 O A2G A 10 -4.613 34.848 -17.473 1.00 0.00 O HETATM 97 C1 A2G A 10 -4.067 33.612 -17.889 1.00 0.00 C HETATM 98 C2 A2G A 10 -5.058 32.480 -17.626 1.00 0.00 C HETATM 99 N2 A2G A 10 -4.564 31.289 -18.303 1.00 0.00 N HETATM 100 C3 A2G A 10 -6.469 32.785 -18.174 1.00 0.00 C HETATM 101 O3 A2G A 10 -7.385 32.001 -17.451 1.00 0.00 O HETATM 102 C4 A2G A 10 -6.886 34.274 -18.038 1.00 0.00 C HETATM 103 O4 A2G A 10 -7.572 34.527 -16.773 1.00 0.00 O HETATM 104 C5 A2G A 10 -5.700 35.239 -18.279 1.00 0.00 C HETATM 105 C6 A2G A 10 -6.067 36.700 -17.989 1.00 0.00 C HETATM 106 C7 A2G A 10 -4.418 30.143 -17.608 1.00 0.00 C HETATM 107 O7 A2G A 10 -4.665 29.999 -16.416 1.00 0.00 O HETATM 108 C8 A2G A 10 -3.901 28.989 -18.469 1.00 0.00 C HETATM 0 HO4 A2G A 10 -6.925 34.839 -16.107 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -7.942 32.581 -16.891 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -4.330 31.322 -19.295 1.00 0.00 H new HETATM 0 H8B A2G A 10 -4.603 28.798 -19.281 1.00 0.00 H new HETATM 0 H8A A2G A 10 -2.928 29.252 -18.884 1.00 0.00 H new HETATM 0 H8 A2G A 10 -3.803 28.093 -17.856 1.00 0.00 H new HETATM 0 H5 A2G A 10 -5.431 35.180 -19.334 1.00 0.00 H new HETATM 0 H4 A2G A 10 -7.605 34.481 -18.830 1.00 0.00 H new HETATM 0 H3 A2G A 10 -6.462 32.558 -19.240 1.00 0.00 H new HETATM 0 H2 A2G A 10 -5.139 32.349 -16.547 1.00 0.00 H new HETATM 121 O A2G A 13 3.419 32.730 -16.364 1.00 0.00 O HETATM 122 C1 A2G A 13 2.027 32.633 -16.195 1.00 0.00 C HETATM 123 C2 A2G A 13 1.505 33.857 -15.442 1.00 0.00 C HETATM 124 N2 A2G A 13 0.049 33.836 -15.515 1.00 0.00 N HETATM 125 C3 A2G A 13 2.012 35.197 -16.037 1.00 0.00 C HETATM 126 O3 A2G A 13 2.041 36.163 -15.003 1.00 0.00 O HETATM 127 C4 A2G A 13 3.444 35.124 -16.657 1.00 0.00 C HETATM 128 O4 A2G A 13 4.471 35.556 -15.712 1.00 0.00 O HETATM 129 C5 A2G A 13 3.776 33.744 -17.268 1.00 0.00 C HETATM 130 C6 A2G A 13 5.263 33.588 -17.626 1.00 0.00 C HETATM 131 C7 A2G A 13 -0.675 33.936 -14.379 1.00 0.00 C HETATM 132 O7 A2G A 13 -0.212 34.047 -13.250 1.00 0.00 O HETATM 133 C8 A2G A 13 -2.185 33.900 -14.630 1.00 0.00 C HETATM 0 HO4 A2G A 13 4.838 34.775 -15.248 1.00 0.00 H new HETATM 0 HO3 A2G A 13 2.971 36.383 -14.787 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -0.419 33.747 -16.417 1.00 0.00 H new HETATM 0 H8B A2G A 13 -2.466 34.731 -15.277 1.00 0.00 H new HETATM 0 H8A A2G A 13 -2.451 32.959 -15.111 1.00 0.00 H new HETATM 0 H8 A2G A 13 -2.714 33.984 -13.681 1.00 0.00 H new HETATM 0 H5 A2G A 13 3.205 33.664 -18.193 1.00 0.00 H new HETATM 0 H4 A2G A 13 3.443 35.830 -17.488 1.00 0.00 H new HETATM 0 H3 A2G A 13 1.325 35.453 -16.844 1.00 0.00 H new HETATM 0 H2 A2G A 13 1.871 33.803 -14.417 1.00 0.00 H new