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 100:sc= 0.276 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.266 USER MOD Single : A 10 A2G O3 : rot 115:sc= 0.262 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.226 USER MOD Single : A 13 A2G O3 : rot 111:sc= 0.319 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.315 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 22.608 39.471 -19.385 1.00 0.00 C HETATM 2 O ACE A 0 23.091 39.360 -18.257 1.00 0.00 O HETATM 3 CH3 ACE A 0 22.360 38.294 -20.310 1.00 0.00 C HETATM 0 H1 ACE A 0 21.298 38.236 -20.548 1.00 0.00 H new HETATM 0 H2 ACE A 0 22.931 38.427 -21.229 1.00 0.00 H new HETATM 0 H3 ACE A 0 22.672 37.373 -19.818 1.00 0.00 H new ATOM 7 N SER A 1 22.249 40.640 -19.917 1.00 0.00 N ATOM 8 CA SER A 1 22.399 41.901 -19.190 1.00 0.00 C ATOM 9 C SER A 1 21.243 42.121 -18.212 1.00 0.00 C ATOM 10 O SER A 1 20.341 41.288 -18.106 1.00 0.00 O ATOM 11 CB SER A 1 22.475 43.066 -20.178 1.00 0.00 C ATOM 12 OG SER A 1 21.380 43.036 -21.074 1.00 0.00 O ATOM 0 H SER A 1 21.851 40.740 -20.851 1.00 0.00 H new ATOM 0 HA SER A 1 23.323 41.851 -18.614 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.480 44.011 -19.634 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.410 43.015 -20.737 1.00 0.00 H new ATOM 17 N THR A 2 21.277 43.249 -17.499 1.00 0.00 N ATOM 18 CA THR A 2 20.231 43.578 -16.533 1.00 0.00 C ATOM 19 C THR A 2 19.168 44.487 -17.156 1.00 0.00 C ATOM 20 O THR A 2 19.136 44.682 -18.373 1.00 0.00 O ATOM 21 CB THR A 2 20.838 44.247 -15.294 1.00 0.00 C ATOM 22 OG1 THR A 2 21.743 45.266 -15.673 1.00 0.00 O ATOM 23 CG2 THR A 2 21.584 43.286 -14.393 1.00 0.00 C ATOM 0 H THR A 2 22.017 43.947 -17.573 1.00 0.00 H new ATOM 0 HA THR A 2 19.749 42.648 -16.233 1.00 0.00 H new ATOM 0 HB THR A 2 19.990 44.651 -14.741 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.987 43.828 -13.537 1.00 0.00 H new ATOM 0 HG22 THR A 2 20.902 42.511 -14.044 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.401 42.826 -14.949 1.00 0.00 H new ATOM 30 N THR A 3 18.293 45.028 -16.309 1.00 0.00 N ATOM 31 CA THR A 3 17.214 45.902 -16.746 1.00 0.00 C ATOM 32 C THR A 3 17.553 47.364 -16.492 1.00 0.00 C ATOM 33 O THR A 3 18.600 47.681 -15.930 1.00 0.00 O ATOM 34 CB THR A 3 15.946 45.530 -15.982 1.00 0.00 C ATOM 35 OG1 THR A 3 16.242 45.402 -14.602 1.00 0.00 O ATOM 36 CG2 THR A 3 15.352 44.218 -16.429 1.00 0.00 C ATOM 0 H THR A 3 18.315 44.870 -15.301 1.00 0.00 H new ATOM 0 HA THR A 3 17.066 45.773 -17.818 1.00 0.00 H new ATOM 0 HB THR A 3 15.228 46.327 -16.179 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.453 44.009 -15.849 1.00 0.00 H new ATOM 0 HG22 THR A 3 15.096 44.276 -17.487 1.00 0.00 H new ATOM 0 HG23 THR A 3 16.077 43.419 -16.275 1.00 0.00 H new ATOM 43 N ALA A 4 16.653 48.254 -16.898 1.00 0.00 N ATOM 44 CA ALA A 4 16.847 49.675 -16.708 1.00 0.00 C ATOM 45 C ALA A 4 15.498 50.398 -16.639 1.00 0.00 C ATOM 46 O ALA A 4 14.508 49.833 -16.169 1.00 0.00 O ATOM 47 CB ALA A 4 17.701 50.231 -17.844 1.00 0.00 C ATOM 0 H ALA A 4 15.779 48.007 -17.363 1.00 0.00 H new ATOM 0 HA ALA A 4 17.365 49.841 -15.763 1.00 0.00 H new ATOM 0 HB1 ALA A 4 17.846 51.302 -17.700 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.669 49.731 -17.850 1.00 0.00 H new ATOM 0 HB3 ALA A 4 17.198 50.058 -18.795 1.00 0.00 H new ATOM 53 N VAL A 5 15.465 51.644 -17.104 1.00 0.00 N ATOM 54 CA VAL A 5 14.242 52.442 -17.098 1.00 0.00 C ATOM 55 C VAL A 5 13.472 52.275 -18.408 1.00 0.00 C ATOM 56 O VAL A 5 14.066 52.528 -19.479 1.00 0.00 O ATOM 57 CB VAL A 5 14.552 53.941 -16.880 1.00 0.00 C ATOM 58 CG1 VAL A 5 13.269 54.751 -16.767 1.00 0.00 C ATOM 59 CG2 VAL A 5 15.416 54.134 -15.639 1.00 0.00 C ATOM 60 OXT VAL A 5 12.285 51.893 -18.351 1.00 0.00 O ATOM 0 H VAL A 5 16.276 52.125 -17.492 1.00 0.00 H new ATOM 0 HA VAL A 5 13.629 52.082 -16.272 1.00 0.00 H new ATOM 0 HB VAL A 5 15.105 54.301 -17.747 1.00 0.00 H new ATOM 0 HG11 VAL A 5 13.514 55.802 -16.614 1.00 0.00 H new ATOM 0 HG12 VAL A 5 12.689 54.644 -17.684 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.683 54.389 -15.922 1.00 0.00 H new ATOM 0 HG21 VAL A 5 15.624 55.195 -15.502 1.00 0.00 H new ATOM 0 HG22 VAL A 5 14.888 53.752 -14.765 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.355 53.593 -15.761 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 22.385 44.030 -22.905 1.00 0.00 O HETATM 72 C1 A2G A 7 21.352 44.153 -21.945 1.00 0.00 C HETATM 73 C2 A2G A 7 19.963 44.203 -22.611 1.00 0.00 C HETATM 74 N2 A2G A 7 18.962 43.841 -21.622 1.00 0.00 N HETATM 75 C3 A2G A 7 19.792 43.234 -23.796 1.00 0.00 C HETATM 76 O3 A2G A 7 18.835 43.791 -24.655 1.00 0.00 O HETATM 77 C4 A2G A 7 21.085 42.969 -24.593 1.00 0.00 C HETATM 78 O4 A2G A 7 21.282 43.975 -25.633 1.00 0.00 O HETATM 79 C5 A2G A 7 22.296 42.843 -23.652 1.00 0.00 C HETATM 80 C6 A2G A 7 23.623 42.607 -24.396 1.00 0.00 C HETATM 81 C7 A2G A 7 17.891 44.639 -21.435 1.00 0.00 C HETATM 82 O7 A2G A 7 17.669 45.683 -22.037 1.00 0.00 O HETATM 83 C8 A2G A 7 16.934 44.106 -20.367 1.00 0.00 C HETATM 0 HO4 A2G A 7 21.849 44.696 -25.288 1.00 0.00 H new HETATM 0 HO3 A2G A 7 19.286 44.226 -25.409 1.00 0.00 H new HETATM 0 HN2 A2G A 7 19.069 42.988 -21.072 1.00 0.00 H new HETATM 0 H8B A2G A 7 16.569 43.123 -20.664 1.00 0.00 H new HETATM 0 H8A A2G A 7 17.459 44.026 -19.415 1.00 0.00 H new HETATM 0 H8 A2G A 7 16.091 44.789 -20.260 1.00 0.00 H new HETATM 0 H5 A2G A 7 22.140 41.971 -23.017 1.00 0.00 H new HETATM 0 H4 A2G A 7 20.983 42.012 -25.104 1.00 0.00 H new HETATM 0 H3 A2G A 7 19.491 42.269 -23.389 1.00 0.00 H new HETATM 0 H2 A2G A 7 19.850 45.217 -22.994 1.00 0.00 H new HETATM 96 O A2G A 10 22.188 46.692 -13.903 1.00 0.00 O HETATM 97 C1 A2G A 10 21.449 46.528 -15.090 1.00 0.00 C HETATM 98 C2 A2G A 10 21.841 47.604 -16.094 1.00 0.00 C HETATM 99 N2 A2G A 10 21.198 47.304 -17.365 1.00 0.00 N HETATM 100 C3 A2G A 10 23.364 47.674 -16.315 1.00 0.00 C HETATM 101 O3 A2G A 10 23.658 48.948 -16.829 1.00 0.00 O HETATM 102 C4 A2G A 10 24.199 47.449 -15.016 1.00 0.00 C HETATM 103 O4 A2G A 10 24.513 48.699 -14.325 1.00 0.00 O HETATM 104 C5 A2G A 10 23.555 46.402 -14.076 1.00 0.00 C HETATM 105 C6 A2G A 10 24.227 46.343 -12.700 1.00 0.00 C HETATM 106 C7 A2G A 10 20.489 48.272 -17.981 1.00 0.00 C HETATM 107 O7 A2G A 10 20.334 49.410 -17.555 1.00 0.00 O HETATM 108 C8 A2G A 10 19.868 47.818 -19.302 1.00 0.00 C HETATM 0 HO4 A2G A 10 23.840 48.868 -13.632 1.00 0.00 H new HETATM 0 HO3 A2G A 10 24.202 49.444 -16.182 1.00 0.00 H new HETATM 0 HN2 A2G A 10 21.282 46.377 -17.783 1.00 0.00 H new HETATM 0 H8B A2G A 10 20.657 47.503 -19.986 1.00 0.00 H new HETATM 0 H8A A2G A 10 19.192 46.983 -19.118 1.00 0.00 H new HETATM 0 H8 A2G A 10 19.312 48.644 -19.745 1.00 0.00 H new HETATM 0 H5 A2G A 10 23.689 45.430 -14.552 1.00 0.00 H new HETATM 0 H4 A2G A 10 25.153 47.031 -15.337 1.00 0.00 H new HETATM 0 H3 A2G A 10 23.638 46.870 -16.999 1.00 0.00 H new HETATM 0 H2 A2G A 10 21.520 48.567 -15.697 1.00 0.00 H new HETATM 121 O A2G A 13 14.239 45.440 -13.447 1.00 0.00 O HETATM 122 C1 A2G A 13 15.405 46.168 -13.751 1.00 0.00 C HETATM 123 C2 A2G A 13 16.195 46.449 -12.474 1.00 0.00 C HETATM 124 N2 A2G A 13 17.505 46.961 -12.851 1.00 0.00 N HETATM 125 C3 A2G A 13 16.405 45.190 -11.599 1.00 0.00 C HETATM 126 O3 A2G A 13 16.584 45.614 -10.270 1.00 0.00 O HETATM 127 C4 A2G A 13 15.227 44.171 -11.643 1.00 0.00 C HETATM 128 O4 A2G A 13 14.283 44.386 -10.550 1.00 0.00 O HETATM 129 C5 A2G A 13 14.520 44.128 -13.022 1.00 0.00 C HETATM 130 C6 A2G A 13 13.218 43.317 -12.998 1.00 0.00 C HETATM 131 C7 A2G A 13 17.781 48.273 -12.674 1.00 0.00 C HETATM 132 O7 A2G A 13 17.005 49.104 -12.216 1.00 0.00 O HETATM 133 C8 A2G A 13 19.201 48.650 -13.104 1.00 0.00 C HETATM 0 HO4 A2G A 13 13.553 44.963 -10.857 1.00 0.00 H new HETATM 0 HO3 A2G A 13 15.810 45.343 -9.733 1.00 0.00 H new HETATM 0 HN2 A2G A 13 18.208 46.336 -13.245 1.00 0.00 H new HETATM 0 H8B A2G A 13 19.922 48.079 -12.519 1.00 0.00 H new HETATM 0 H8A A2G A 13 19.333 48.425 -14.162 1.00 0.00 H new HETATM 0 H8 A2G A 13 19.361 49.715 -12.937 1.00 0.00 H new HETATM 0 H5 A2G A 13 15.200 43.633 -13.715 1.00 0.00 H new HETATM 0 H4 A2G A 13 15.669 43.185 -11.499 1.00 0.00 H new HETATM 0 H3 A2G A 13 17.274 44.666 -11.998 1.00 0.00 H new HETATM 0 H2 A2G A 13 15.620 47.165 -11.887 1.00 0.00 H new