USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 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 1 ARG N :NH3+ -179:sc= -0.138 (180deg=-0.164) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.082 -2.436 1.105 1.00 3.25 N ATOM 2 CA ARG A 1 3.900 -2.129 -0.063 1.00 74.21 C ATOM 3 C ARG A 1 4.349 -3.409 -0.763 1.00 41.41 C ATOM 4 O ARG A 1 4.959 -3.361 -1.830 1.00 14.30 O ATOM 5 CB ARG A 1 5.121 -1.305 0.347 1.00 24.25 C ATOM 6 CG ARG A 1 5.280 -0.017 -0.446 1.00 33.23 C ATOM 7 CD ARG A 1 4.713 1.175 0.310 1.00 45.24 C ATOM 8 NE ARG A 1 3.729 1.908 -0.482 1.00 22.42 N ATOM 9 CZ ARG A 1 4.046 2.693 -1.505 1.00 4.12 C ATOM 10 NH1 ARG A 1 5.315 2.846 -1.859 1.00 14.31 N ATOM 11 NH2 ARG A 1 3.095 3.327 -2.178 1.00 41.41 N ATOM 0 H1 ARG A 1 2.774 -1.551 1.555 1.00 3.25 H new ATOM 0 H2 ARG A 1 2.248 -2.983 0.811 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.640 -2.993 1.783 1.00 3.25 H new ATOM 0 HA ARG A 1 3.294 -1.548 -0.758 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.046 -1.062 1.407 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.018 -1.912 0.222 1.00 24.25 H new ATOM 0 HG2 ARG A 1 6.336 0.153 -0.658 1.00 33.23 H new ATOM 0 HG3 ARG A 1 4.774 -0.115 -1.406 1.00 33.23 H new ATOM 0 HD2 ARG A 1 4.250 0.831 1.235 1.00 45.24 H new ATOM 0 HD3 ARG A 1 5.525 1.846 0.590 1.00 45.24 H new ATOM 0 HE ARG A 1 2.744 1.812 -0.236 1.00 22.42 H new ATOM 0 HH11 ARG A 1 6.050 2.360 -1.345 1.00 14.31 H new ATOM 0 HH12 ARG A 1 5.556 3.450 -2.645 1.00 14.31 H new ATOM 0 HH21 ARG A 1 2.118 3.212 -1.910 1.00 41.41 H new ATOM 0 HH22 ARG A 1 3.341 3.929 -2.963 1.00 41.41 H new ATOM 25 N MET A 2 4.041 -4.549 -0.154 1.00 31.30 N ATOM 26 CA MET A 2 4.412 -5.841 -0.721 1.00 3.14 C ATOM 27 C MET A 2 3.548 -6.172 -1.932 1.00 32.23 C ATOM 28 O MET A 2 3.802 -7.146 -2.643 1.00 74.43 O ATOM 29 CB MET A 2 4.275 -6.941 0.334 1.00 3.41 C ATOM 30 CG MET A 2 5.542 -7.761 0.523 1.00 55.14 C ATOM 31 SD MET A 2 5.554 -8.670 2.081 1.00 11.11 S ATOM 32 CE MET A 2 7.295 -8.608 2.495 1.00 21.10 C ATOM 0 H MET A 2 3.536 -4.605 0.731 1.00 31.30 H new ATOM 0 HA MET A 2 5.451 -5.783 -1.044 1.00 3.14 H new ATOM 0 HB2 MET A 2 3.999 -6.488 1.286 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.460 -7.607 0.050 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.642 -8.464 -0.304 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.407 -7.099 0.486 1.00 55.14 H new ATOM 0 HE1 MET A 2 7.464 -9.129 3.437 1.00 21.10 H new ATOM 0 HE2 MET A 2 7.874 -9.088 1.706 1.00 21.10 H new ATOM 0 HE3 MET A 2 7.609 -7.569 2.594 1.00 21.10 H new ATOM 42 N LEU A 3 2.524 -5.356 -2.164 1.00 22.31 N ATOM 43 CA LEU A 3 1.621 -5.563 -3.291 1.00 71.35 C ATOM 44 C LEU A 3 1.936 -4.592 -4.425 1.00 74.20 C ATOM 45 O LEU A 3 1.560 -4.822 -5.576 1.00 2.13 O ATOM 46 CB LEU A 3 0.169 -5.389 -2.844 1.00 44.15 C ATOM 47 CG LEU A 3 -0.870 -5.297 -3.962 1.00 5.43 C ATOM 48 CD1 LEU A 3 -0.866 -6.564 -4.803 1.00 2.01 C ATOM 49 CD2 LEU A 3 -2.255 -5.043 -3.384 1.00 15.10 C ATOM 0 H LEU A 3 2.299 -4.546 -1.587 1.00 22.31 H new ATOM 0 HA LEU A 3 1.762 -6.580 -3.658 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -0.094 -6.227 -2.198 1.00 44.15 H new ATOM 0 HB3 LEU A 3 0.102 -4.486 -2.238 1.00 44.15 H new ATOM 0 HG LEU A 3 -0.607 -4.458 -4.606 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -1.612 -6.479 -5.593 1.00 2.01 H new ATOM 0 HD12 LEU A 3 0.119 -6.702 -5.248 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -1.102 -7.421 -4.172 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -2.982 -4.980 -4.194 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -2.526 -5.861 -2.716 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -2.251 -4.106 -2.827 1.00 15.10 H new ATOM 61 N LEU A 4 2.629 -3.508 -4.095 1.00 4.24 N ATOM 62 CA LEU A 4 2.996 -2.502 -5.085 1.00 14.15 C ATOM 63 C LEU A 4 4.389 -2.774 -5.645 1.00 1.42 C ATOM 64 O LEU A 4 4.718 -2.349 -6.753 1.00 3.24 O ATOM 65 CB LEU A 4 2.945 -1.105 -4.467 1.00 30.54 C ATOM 66 CG LEU A 4 1.583 -0.412 -4.482 1.00 62.44 C ATOM 67 CD1 LEU A 4 1.197 -0.027 -5.902 1.00 50.14 C ATOM 68 CD2 LEU A 4 0.521 -1.311 -3.865 1.00 3.25 C ATOM 0 H LEU A 4 2.948 -3.303 -3.148 1.00 4.24 H new ATOM 0 HA LEU A 4 2.278 -2.554 -5.904 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.283 -1.175 -3.433 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.658 -0.471 -4.993 1.00 30.54 H new ATOM 0 HG LEU A 4 1.652 0.498 -3.886 1.00 62.44 H new ATOM 0 HD11 LEU A 4 0.225 0.465 -5.894 1.00 50.14 H new ATOM 0 HD12 LEU A 4 1.945 0.653 -6.311 1.00 50.14 H new ATOM 0 HD13 LEU A 4 1.145 -0.923 -6.521 1.00 50.14 H new ATOM 0 HD21 LEU A 4 -0.443 -0.802 -3.884 1.00 3.25 H new ATOM 0 HD22 LEU A 4 0.453 -2.238 -4.435 1.00 3.25 H new ATOM 0 HD23 LEU A 4 0.791 -1.538 -2.834 1.00 3.25 H new ATOM 80 N THR A 5 5.203 -3.486 -4.872 1.00 72.32 N ATOM 81 CA THR A 5 6.560 -3.815 -5.291 1.00 1.25 C ATOM 82 C THR A 5 6.553 -4.786 -6.466 1.00 31.42 C ATOM 83 O THR A 5 7.098 -4.510 -7.535 1.00 23.20 O ATOM 84 CB THR A 5 7.370 -4.431 -4.135 1.00 75.33 C ATOM 85 OG1 THR A 5 8.021 -3.397 -3.387 1.00 23.11 O ATOM 86 CG2 THR A 5 8.408 -5.410 -4.664 1.00 41.43 C ATOM 0 H THR A 5 4.946 -3.846 -3.953 1.00 72.32 H new ATOM 0 HA THR A 5 7.031 -2.881 -5.598 1.00 1.25 H new ATOM 0 HB THR A 5 6.681 -4.971 -3.485 1.00 75.33 H new ATOM 0 HG1 THR A 5 8.532 -3.797 -2.653 1.00 23.11 H new ATOM 0 HG21 THR A 5 8.968 -5.833 -3.830 1.00 41.43 H new ATOM 0 HG22 THR A 5 7.908 -6.211 -5.208 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.092 -4.888 -5.333 1.00 41.43 H new ATOM 94 N PRO A 6 5.921 -5.953 -6.267 1.00 1.53 N ATOM 95 CA PRO A 6 5.826 -6.988 -7.299 1.00 21.21 C ATOM 96 C PRO A 6 4.914 -6.577 -8.451 1.00 64.41 C ATOM 97 O PRO A 6 5.060 -7.060 -9.574 1.00 40.14 O ATOM 98 CB PRO A 6 5.235 -8.184 -6.550 1.00 35.44 C ATOM 99 CG PRO A 6 4.486 -7.584 -5.410 1.00 64.23 C ATOM 100 CD PRO A 6 5.248 -6.348 -5.018 1.00 52.34 C ATOM 0 HA PRO A 6 6.792 -7.192 -7.761 1.00 21.21 H new ATOM 0 HB2 PRO A 6 4.576 -8.768 -7.193 1.00 35.44 H new ATOM 0 HB3 PRO A 6 6.017 -8.857 -6.199 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.465 -7.337 -5.701 1.00 64.23 H new ATOM 0 HG3 PRO A 6 4.420 -8.283 -4.576 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.583 -5.564 -4.654 1.00 52.34 H new ATOM 0 HD3 PRO A 6 5.965 -6.553 -4.223 1.00 52.34 H new ATOM 108 N LEU A 7 3.973 -5.684 -8.164 1.00 21.35 N ATOM 109 CA LEU A 7 3.038 -5.208 -9.177 1.00 72.14 C ATOM 110 C LEU A 7 3.606 -4.003 -9.921 1.00 45.14 C ATOM 111 O LEU A 7 3.165 -3.678 -11.023 1.00 51.41 O ATOM 112 CB LEU A 7 1.702 -4.838 -8.530 1.00 50.45 C ATOM 113 CG LEU A 7 0.653 -4.223 -9.459 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.650 -5.003 -9.383 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.423 -2.760 -9.109 1.00 4.22 C ATOM 0 H LEU A 7 3.838 -5.276 -7.239 1.00 21.35 H new ATOM 0 HA LEU A 7 2.878 -6.012 -9.895 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.278 -5.736 -8.080 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.896 -4.136 -7.719 1.00 50.45 H new ATOM 0 HG LEU A 7 1.025 -4.277 -10.482 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -1.384 -4.551 -10.050 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -0.474 -6.036 -9.684 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -1.028 -4.982 -8.361 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.326 -2.339 -9.780 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.073 -2.683 -8.080 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.357 -2.209 -9.217 1.00 4.22 H new ATOM 127 N ALA A 8 4.589 -3.348 -9.312 1.00 64.32 N ATOM 128 CA ALA A 8 5.220 -2.183 -9.919 1.00 74.44 C ATOM 129 C ALA A 8 5.738 -2.505 -11.316 1.00 12.33 C ATOM 130 O ALA A 8 5.855 -1.621 -12.165 1.00 64.31 O ATOM 131 CB ALA A 8 6.354 -1.678 -9.037 1.00 52.52 C ATOM 0 H ALA A 8 4.965 -3.604 -8.399 1.00 64.32 H new ATOM 0 HA ALA A 8 4.468 -1.399 -10.010 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.817 -0.808 -9.502 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.959 -1.400 -8.060 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.099 -2.464 -8.917 1.00 52.52 H new ATOM 137 N LYS A 9 6.049 -3.776 -11.549 1.00 54.43 N ATOM 138 CA LYS A 9 6.554 -4.216 -12.844 1.00 4.02 C ATOM 139 C LYS A 9 5.497 -5.018 -13.596 1.00 20.15 C ATOM 140 O LYS A 9 5.460 -5.012 -14.827 1.00 15.54 O ATOM 141 CB LYS A 9 7.817 -5.060 -12.662 1.00 2.30 C ATOM 142 CG LYS A 9 8.809 -4.466 -11.677 1.00 2.15 C ATOM 143 CD LYS A 9 10.038 -5.346 -11.524 1.00 3.21 C ATOM 144 CE LYS A 9 11.292 -4.516 -11.291 1.00 31.04 C ATOM 145 NZ LYS A 9 12.532 -5.303 -11.541 1.00 51.11 N ATOM 0 H LYS A 9 5.960 -4.520 -10.857 1.00 54.43 H new ATOM 0 HA LYS A 9 6.798 -3.331 -13.431 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.532 -6.056 -12.322 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.306 -5.181 -13.629 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.110 -3.475 -12.016 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.328 -4.339 -10.707 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.894 -6.032 -10.689 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.165 -5.955 -12.419 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.277 -3.644 -11.945 1.00 31.04 H new ATOM 0 HE3 LYS A 9 11.297 -4.146 -10.266 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 13.364 -4.703 -11.372 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 12.559 -6.121 -10.900 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 12.540 -5.635 -12.527 1.00 51.11 H new ATOM 159 N ILE A 10 4.640 -5.706 -12.849 1.00 15.11 N ATOM 160 CA ILE A 10 3.582 -6.511 -13.446 1.00 22.21 C ATOM 161 C ILE A 10 2.722 -5.677 -14.390 1.00 11.20 C ATOM 162 O ILE A 10 2.104 -6.206 -15.314 1.00 24.21 O ATOM 163 CB ILE A 10 2.678 -7.141 -12.370 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.263 -8.554 -12.785 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.452 -6.272 -12.132 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.416 -9.532 -12.833 1.00 5.43 C ATOM 0 H ILE A 10 4.658 -5.722 -11.829 1.00 15.11 H new ATOM 0 HA ILE A 10 4.071 -7.306 -14.009 1.00 22.21 H new ATOM 0 HB ILE A 10 3.239 -7.206 -11.438 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.512 -8.924 -12.086 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.791 -8.512 -13.767 1.00 14.42 H new ATOM 0 HG21 ILE A 10 0.823 -6.731 -11.369 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.766 -5.283 -11.797 1.00 53.45 H new ATOM 0 HG23 ILE A 10 0.887 -6.178 -13.059 1.00 53.45 H new ATOM 0 HD11 ILE A 10 3.049 -10.513 -13.134 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.157 -9.185 -13.553 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.874 -9.603 -11.846 1.00 5.43 H new ATOM 178 N ILE A 11 2.691 -4.370 -14.153 1.00 45.23 N ATOM 179 CA ILE A 11 1.910 -3.461 -14.984 1.00 65.15 C ATOM 180 C ILE A 11 2.451 -3.419 -16.408 1.00 2.31 C ATOM 181 O ILE A 11 1.782 -2.937 -17.323 1.00 14.04 O ATOM 182 CB ILE A 11 1.905 -2.034 -14.406 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.335 -1.507 -14.275 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.201 -2.011 -13.057 1.00 10.44 C ATOM 185 CD1 ILE A 11 3.477 -0.386 -13.269 1.00 14.32 C ATOM 0 H ILE A 11 3.197 -3.916 -13.393 1.00 45.23 H new ATOM 0 HA ILE A 11 0.889 -3.842 -14.996 1.00 65.15 H new ATOM 0 HB ILE A 11 1.360 -1.384 -15.090 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.991 -2.328 -13.986 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.674 -1.155 -15.249 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.206 -0.995 -12.661 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.172 -2.349 -13.178 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.721 -2.673 -12.364 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.517 -0.062 -13.229 1.00 14.32 H new ATOM 0 HD12 ILE A 11 2.847 0.452 -13.567 1.00 14.32 H new ATOM 0 HD13 ILE A 11 3.169 -0.739 -12.285 1.00 14.32 H new ATOM 197 N ALA A 12 3.666 -3.925 -16.590 1.00 34.21 N ATOM 198 CA ALA A 12 4.295 -3.949 -17.905 1.00 21.10 C ATOM 199 C ALA A 12 4.600 -5.377 -18.342 1.00 61.51 C ATOM 200 O ALA A 12 4.668 -5.671 -19.536 1.00 63.12 O ATOM 201 CB ALA A 12 5.567 -3.114 -17.896 1.00 72.21 C ATOM 0 H ALA A 12 4.235 -4.324 -15.843 1.00 34.21 H new ATOM 0 HA ALA A 12 3.596 -3.519 -18.623 1.00 21.10 H new ATOM 0 HB1 ALA A 12 6.027 -3.141 -18.884 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.324 -2.084 -17.636 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.263 -3.519 -17.161 1.00 72.21 H new