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 111:sc= 0.309 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.262 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.244 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.243 USER MOD Single : A 13 A2G O3 : rot 114:sc= 0.352 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.285 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 19.627 3.915 -8.592 1.00 0.00 C HETATM 2 O ACE A 0 18.740 4.731 -8.851 1.00 0.00 O HETATM 3 CH3 ACE A 0 19.606 2.477 -9.072 1.00 0.00 C HETATM 0 H1 ACE A 0 20.485 2.286 -9.688 1.00 0.00 H new HETATM 0 H2 ACE A 0 19.613 1.806 -8.213 1.00 0.00 H new HETATM 0 H3 ACE A 0 18.705 2.303 -9.661 1.00 0.00 H new ATOM 7 N SER A 1 20.703 4.210 -7.859 1.00 0.00 N ATOM 8 CA SER A 1 20.916 5.544 -7.298 1.00 0.00 C ATOM 9 C SER A 1 22.392 5.773 -6.983 1.00 0.00 C ATOM 10 O SER A 1 23.107 4.840 -6.611 1.00 0.00 O ATOM 11 CB SER A 1 20.089 5.710 -6.021 1.00 0.00 C ATOM 12 OG SER A 1 20.075 4.499 -5.286 1.00 0.00 O ATOM 0 H SER A 1 21.441 3.541 -7.640 1.00 0.00 H new ATOM 0 HA SER A 1 20.600 6.280 -8.038 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.507 6.510 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.070 6.002 -6.274 1.00 0.00 H new ATOM 17 N THR A 2 22.844 7.016 -7.139 1.00 0.00 N ATOM 18 CA THR A 2 24.238 7.365 -6.872 1.00 0.00 C ATOM 19 C THR A 2 24.415 7.924 -5.462 1.00 0.00 C ATOM 20 O THR A 2 23.497 7.878 -4.640 1.00 0.00 O ATOM 21 CB THR A 2 24.728 8.389 -7.893 1.00 0.00 C ATOM 22 OG1 THR A 2 23.780 9.427 -8.039 1.00 0.00 O ATOM 23 CG2 THR A 2 24.975 7.801 -9.260 1.00 0.00 C ATOM 0 H THR A 2 22.266 7.797 -7.449 1.00 0.00 H new ATOM 0 HA THR A 2 24.829 6.453 -6.954 1.00 0.00 H new ATOM 0 HB THR A 2 25.675 8.762 -7.503 1.00 0.00 H new ATOM 0 HG21 THR A 2 25.321 8.583 -9.935 1.00 0.00 H new ATOM 0 HG22 THR A 2 25.733 7.021 -9.189 1.00 0.00 H new ATOM 0 HG23 THR A 2 24.049 7.373 -9.645 1.00 0.00 H new ATOM 30 N THR A 3 25.609 8.449 -5.195 1.00 0.00 N ATOM 31 CA THR A 3 25.941 9.021 -3.904 1.00 0.00 C ATOM 32 C THR A 3 25.865 10.543 -3.958 1.00 0.00 C ATOM 33 O THR A 3 25.605 11.125 -5.012 1.00 0.00 O ATOM 34 CB THR A 3 27.358 8.594 -3.534 1.00 0.00 C ATOM 35 OG1 THR A 3 28.225 8.867 -4.618 1.00 0.00 O ATOM 36 CG2 THR A 3 27.484 7.119 -3.229 1.00 0.00 C ATOM 0 H THR A 3 26.370 8.487 -5.873 1.00 0.00 H new ATOM 0 HA THR A 3 25.230 8.667 -3.157 1.00 0.00 H new ATOM 0 HB THR A 3 27.617 9.154 -2.635 1.00 0.00 H new ATOM 0 HG21 THR A 3 28.518 6.887 -2.974 1.00 0.00 H new ATOM 0 HG22 THR A 3 26.837 6.865 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 3 27.187 6.540 -4.104 1.00 0.00 H new ATOM 43 N ALA A 4 26.112 11.181 -2.822 1.00 0.00 N ATOM 44 CA ALA A 4 26.092 12.633 -2.740 1.00 0.00 C ATOM 45 C ALA A 4 26.975 13.130 -1.600 1.00 0.00 C ATOM 46 O ALA A 4 26.693 12.879 -0.427 1.00 0.00 O ATOM 47 CB ALA A 4 24.667 13.138 -2.553 1.00 0.00 C ATOM 0 H ALA A 4 26.329 10.713 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 4 26.487 13.026 -3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 4 24.672 14.226 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 4 24.056 12.823 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 4 24.253 12.726 -1.633 1.00 0.00 H new ATOM 53 N VAL A 5 28.051 13.831 -1.957 1.00 0.00 N ATOM 54 CA VAL A 5 28.986 14.365 -0.968 1.00 0.00 C ATOM 55 C VAL A 5 28.608 15.786 -0.548 1.00 0.00 C ATOM 56 O VAL A 5 28.105 16.545 -1.405 1.00 0.00 O ATOM 57 CB VAL A 5 30.440 14.364 -1.498 1.00 0.00 C ATOM 58 CG1 VAL A 5 30.950 12.941 -1.669 1.00 0.00 C ATOM 59 CG2 VAL A 5 30.542 15.131 -2.813 1.00 0.00 C ATOM 60 OXT VAL A 5 28.818 16.126 0.636 1.00 0.00 O ATOM 0 H VAL A 5 28.296 14.042 -2.924 1.00 0.00 H new ATOM 0 HA VAL A 5 28.924 13.708 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 5 31.066 14.868 -0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 5 31.974 12.964 -2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.926 12.428 -0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 5 30.316 12.410 -2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 5 31.574 15.115 -3.164 1.00 0.00 H new ATOM 0 HG22 VAL A 5 29.898 14.663 -3.558 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.227 16.163 -2.658 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 18.410 4.023 -3.769 1.00 0.00 O HETATM 72 C1 A2G A 7 19.664 4.644 -3.937 1.00 0.00 C HETATM 73 C2 A2G A 7 20.726 3.973 -3.052 1.00 0.00 C HETATM 74 N2 A2G A 7 22.042 4.399 -3.506 1.00 0.00 N HETATM 75 C3 A2G A 7 20.678 2.428 -3.084 1.00 0.00 C HETATM 76 O3 A2G A 7 21.231 1.955 -1.880 1.00 0.00 O HETATM 77 C4 A2G A 7 19.254 1.842 -3.247 1.00 0.00 C HETATM 78 O4 A2G A 7 18.608 1.635 -1.952 1.00 0.00 O HETATM 79 C5 A2G A 7 18.399 2.689 -4.212 1.00 0.00 C HETATM 80 C6 A2G A 7 16.946 2.212 -4.281 1.00 0.00 C HETATM 81 C7 A2G A 7 22.938 4.843 -2.599 1.00 0.00 C HETATM 82 O7 A2G A 7 22.741 4.927 -1.392 1.00 0.00 O HETATM 83 C8 A2G A 7 24.275 5.246 -3.223 1.00 0.00 C HETATM 0 HO4 A2G A 7 18.066 2.420 -1.728 1.00 0.00 H new HETATM 0 HO3 A2G A 7 20.524 1.558 -1.329 1.00 0.00 H new HETATM 0 HN2 A2G A 7 22.284 4.362 -4.496 1.00 0.00 H new HETATM 0 H8B A2G A 7 24.715 4.386 -3.727 1.00 0.00 H new HETATM 0 H8A A2G A 7 24.113 6.046 -3.945 1.00 0.00 H new HETATM 0 H8 A2G A 7 24.951 5.594 -2.442 1.00 0.00 H new HETATM 0 H5 A2G A 7 18.830 2.591 -5.208 1.00 0.00 H new HETATM 0 H4 A2G A 7 19.350 0.857 -3.705 1.00 0.00 H new HETATM 0 H3 A2G A 7 21.241 2.105 -3.960 1.00 0.00 H new HETATM 0 H2 A2G A 7 20.521 4.278 -2.026 1.00 0.00 H new HETATM 96 O A2G A 10 24.677 11.059 -9.415 1.00 0.00 O HETATM 97 C1 A2G A 10 24.359 10.720 -8.079 1.00 0.00 C HETATM 98 C2 A2G A 10 23.336 11.700 -7.505 1.00 0.00 C HETATM 99 N2 A2G A 10 22.832 11.137 -6.262 1.00 0.00 N HETATM 100 C3 A2G A 10 22.134 11.933 -8.446 1.00 0.00 C HETATM 101 O3 A2G A 10 21.569 13.174 -8.110 1.00 0.00 O HETATM 102 C4 A2G A 10 22.507 11.940 -9.960 1.00 0.00 C HETATM 103 O4 A2G A 10 22.876 13.271 -10.443 1.00 0.00 O HETATM 104 C5 A2G A 10 23.581 10.882 -10.288 1.00 0.00 C HETATM 105 C6 A2G A 10 24.064 10.922 -11.752 1.00 0.00 C HETATM 106 C7 A2G A 10 22.873 11.880 -5.138 1.00 0.00 C HETATM 107 O7 A2G A 10 23.310 13.022 -5.061 1.00 0.00 O HETATM 108 C8 A2G A 10 22.310 11.148 -3.918 1.00 0.00 C HETATM 0 HO4 A2G A 10 23.849 13.379 -10.393 1.00 0.00 H new HETATM 0 HO3 A2G A 10 21.735 13.815 -8.832 1.00 0.00 H new HETATM 0 HN2 A2G A 10 22.452 10.191 -6.241 1.00 0.00 H new HETATM 0 H8B A2G A 10 21.269 10.882 -4.102 1.00 0.00 H new HETATM 0 H8A A2G A 10 22.889 10.242 -3.738 1.00 0.00 H new HETATM 0 H8 A2G A 10 22.370 11.797 -3.044 1.00 0.00 H new HETATM 0 H5 A2G A 10 23.121 9.903 -10.149 1.00 0.00 H new HETATM 0 H4 A2G A 10 21.605 11.661 -10.505 1.00 0.00 H new HETATM 0 H3 A2G A 10 21.441 11.103 -8.308 1.00 0.00 H new HETATM 0 H2 A2G A 10 23.834 12.659 -7.362 1.00 0.00 H new HETATM 121 O A2G A 13 30.396 8.800 -3.838 1.00 0.00 O HETATM 122 C1 A2G A 13 29.354 9.644 -4.268 1.00 0.00 C HETATM 123 C2 A2G A 13 29.781 10.423 -5.512 1.00 0.00 C HETATM 124 N2 A2G A 13 28.600 11.053 -6.092 1.00 0.00 N HETATM 125 C3 A2G A 13 30.425 9.533 -6.596 1.00 0.00 C HETATM 126 O3 A2G A 13 31.302 10.340 -7.342 1.00 0.00 O HETATM 127 C4 A2G A 13 31.227 8.316 -6.044 1.00 0.00 C HETATM 128 O4 A2G A 13 32.651 8.615 -5.908 1.00 0.00 O HETATM 129 C5 A2G A 13 30.634 7.745 -4.738 1.00 0.00 C HETATM 130 C6 A2G A 13 31.549 6.707 -4.071 1.00 0.00 C HETATM 131 C7 A2G A 13 28.636 12.370 -6.395 1.00 0.00 C HETATM 132 O7 A2G A 13 29.597 13.110 -6.221 1.00 0.00 O HETATM 133 C8 A2G A 13 27.326 12.883 -7.001 1.00 0.00 C HETATM 0 HO4 A2G A 13 32.837 8.914 -4.993 1.00 0.00 H new HETATM 0 HO3 A2G A 13 32.225 10.045 -7.193 1.00 0.00 H new HETATM 0 HN2 A2G A 13 27.757 10.506 -6.267 1.00 0.00 H new HETATM 0 H8B A2G A 13 27.113 12.339 -7.921 1.00 0.00 H new HETATM 0 H8A A2G A 13 26.512 12.730 -6.292 1.00 0.00 H new HETATM 0 H8 A2G A 13 27.419 13.946 -7.222 1.00 0.00 H new HETATM 0 H5 A2G A 13 29.706 7.237 -4.999 1.00 0.00 H new HETATM 0 H4 A2G A 13 31.130 7.529 -6.792 1.00 0.00 H new HETATM 0 H3 A2G A 13 29.611 9.116 -7.189 1.00 0.00 H new HETATM 0 H2 A2G A 13 30.528 11.151 -5.194 1.00 0.00 H new