USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot -59:sc= 1.19 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0777 USER MOD Single : A 8 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00609) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.076 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0943 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0786 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.622 -8.257 -46.191 1.00 0.00 C HETATM 2 O ACE A 1 -32.149 -9.241 -46.709 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.461 -7.202 -45.479 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.150 -7.132 -44.437 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.320 -6.237 -45.965 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.513 -7.482 -45.526 1.00 0.00 H new ATOM 7 N PRO A 2 -30.331 -8.064 -46.224 1.00 0.00 N ATOM 8 CA PRO A 2 -29.387 -9.006 -46.883 1.00 0.00 C ATOM 9 C PRO A 2 -29.701 -10.461 -46.544 1.00 0.00 C ATOM 10 O PRO A 2 -29.570 -10.882 -45.395 1.00 0.00 O ATOM 11 CB PRO A 2 -28.005 -8.606 -46.342 1.00 0.00 C ATOM 12 CG PRO A 2 -28.219 -7.460 -45.397 1.00 0.00 C ATOM 13 CD PRO A 2 -29.629 -6.925 -45.634 1.00 0.00 C ATOM 0 HA PRO A 2 -29.450 -8.942 -47.969 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.534 -9.445 -45.830 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.341 -8.316 -47.156 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.102 -7.788 -44.364 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.479 -6.679 -45.569 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.098 -6.602 -44.704 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.625 -6.065 -46.304 1.00 0.00 H new ATOM 21 N THR A 3 -30.115 -11.222 -47.551 1.00 0.00 N ATOM 22 CA THR A 3 -30.444 -12.628 -47.347 1.00 0.00 C ATOM 23 C THR A 3 -30.204 -13.425 -48.626 1.00 0.00 C ATOM 24 O THR A 3 -30.943 -14.361 -48.934 1.00 0.00 O ATOM 25 CB THR A 3 -31.909 -12.766 -46.926 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.220 -14.140 -46.743 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.813 -12.176 -48.010 1.00 0.00 C ATOM 0 H THR A 3 -30.230 -10.893 -48.509 1.00 0.00 H new ATOM 0 HA THR A 3 -29.801 -13.022 -46.560 1.00 0.00 H new ATOM 0 HB THR A 3 -32.070 -12.229 -45.991 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.056 -14.626 -47.578 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.856 -12.275 -47.708 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.574 -11.122 -48.149 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.654 -12.710 -48.947 1.00 0.00 H new ATOM 35 N THR A 4 -29.167 -13.048 -49.367 1.00 0.00 N ATOM 36 CA THR A 4 -28.839 -13.735 -50.610 1.00 0.00 C ATOM 37 C THR A 4 -27.864 -14.879 -50.349 1.00 0.00 C ATOM 38 O THR A 4 -26.857 -14.705 -49.662 1.00 0.00 O ATOM 39 CB THR A 4 -28.219 -12.750 -51.603 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.450 -11.787 -50.895 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.326 -12.045 -52.386 1.00 0.00 C ATOM 0 H THR A 4 -28.544 -12.276 -49.130 1.00 0.00 H new ATOM 0 HA THR A 4 -29.758 -14.145 -51.030 1.00 0.00 H new ATOM 0 HB THR A 4 -27.576 -13.291 -52.297 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.051 -11.156 -51.530 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.882 -11.344 -53.093 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.915 -12.784 -52.929 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.972 -11.503 -51.695 1.00 0.00 H new ATOM 49 N THR A 5 -28.170 -16.048 -50.901 1.00 0.00 N ATOM 50 CA THR A 5 -27.319 -17.218 -50.712 1.00 0.00 C ATOM 51 C THR A 5 -27.405 -18.144 -51.921 1.00 0.00 C ATOM 52 O THR A 5 -28.373 -18.101 -52.683 1.00 0.00 O ATOM 53 CB THR A 5 -27.745 -17.976 -49.454 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.119 -17.745 -49.231 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.956 -17.465 -48.247 1.00 0.00 C ATOM 0 H THR A 5 -28.995 -16.211 -51.479 1.00 0.00 H new ATOM 0 HA THR A 5 -26.289 -16.880 -50.600 1.00 0.00 H new ATOM 0 HB THR A 5 -27.553 -19.041 -49.587 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.264 -18.009 -47.354 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.891 -17.620 -48.417 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.150 -16.401 -48.109 1.00 0.00 H new ATOM 62 N PRO A 6 -26.414 -18.973 -52.104 1.00 0.00 N ATOM 63 CA PRO A 6 -26.356 -19.927 -53.244 1.00 0.00 C ATOM 64 C PRO A 6 -27.690 -20.634 -53.467 1.00 0.00 C ATOM 65 O PRO A 6 -27.821 -21.830 -53.208 1.00 0.00 O ATOM 66 CB PRO A 6 -25.266 -20.934 -52.845 1.00 0.00 C ATOM 67 CG PRO A 6 -24.753 -20.516 -51.498 1.00 0.00 C ATOM 68 CD PRO A 6 -25.239 -19.091 -51.244 1.00 0.00 C ATOM 0 HA PRO A 6 -26.139 -19.418 -54.183 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.671 -21.945 -52.806 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.460 -20.941 -53.579 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.118 -21.190 -50.723 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.664 -20.560 -51.472 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.492 -18.934 -50.195 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.477 -18.355 -51.502 1.00 0.00 H new ATOM 76 N LEU A 7 -28.678 -19.886 -53.948 1.00 0.00 N ATOM 77 CA LEU A 7 -29.996 -20.452 -54.207 1.00 0.00 C ATOM 78 C LEU A 7 -30.848 -19.479 -55.017 1.00 0.00 C ATOM 79 O LEU A 7 -30.382 -18.900 -55.999 1.00 0.00 O ATOM 80 CB LEU A 7 -30.697 -20.768 -52.885 1.00 0.00 C ATOM 81 CG LEU A 7 -31.831 -21.765 -53.134 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.315 -23.189 -52.920 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.976 -21.487 -52.157 1.00 0.00 C ATOM 0 H LEU A 7 -28.592 -18.893 -54.165 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.870 -21.370 -54.780 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.984 -21.183 -52.173 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.093 -19.853 -52.443 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.190 -21.659 -54.158 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.123 -23.899 -53.097 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.498 -23.388 -53.614 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.956 -23.296 -51.896 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.785 -22.196 -52.333 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.615 -21.594 -51.134 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.344 -20.472 -52.307 1.00 0.00 H new ATOM 95 N LYS A 8 -32.096 -19.304 -54.598 1.00 0.00 N ATOM 96 CA LYS A 8 -33.005 -18.398 -55.293 1.00 0.00 C ATOM 97 C LYS A 8 -34.177 -18.021 -54.393 1.00 0.00 C ATOM 98 O LYS A 8 -34.610 -16.869 -54.388 1.00 0.00 O ATOM 99 CB LYS A 8 -33.530 -19.062 -56.567 1.00 0.00 C ATOM 100 CG LYS A 8 -34.439 -20.235 -56.195 1.00 0.00 C ATOM 101 CD LYS A 8 -34.483 -21.234 -57.353 1.00 0.00 C ATOM 102 CE LYS A 8 -33.373 -22.272 -57.176 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.817 -23.312 -56.206 1.00 0.00 N ATOM 0 H LYS A 8 -32.500 -19.773 -53.787 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.457 -17.493 -55.555 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.081 -18.337 -57.167 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.697 -19.413 -57.176 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.070 -20.723 -55.293 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -35.443 -19.874 -55.973 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.455 -21.727 -57.385 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.359 -20.712 -58.302 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.134 -22.732 -58.135 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.463 -21.790 -56.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.985 -23.787 -55.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.365 -22.864 -55.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.411 -24.012 -56.695 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.719 -18.928 -53.627 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.740 -19.987 -49.041 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.850 -18.805 -49.803 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.325 -18.401 -49.848 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.494 -17.210 -50.672 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.814 -18.130 -48.424 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.220 -17.935 -48.435 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.471 -19.324 -47.530 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.261 -20.441 -47.910 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.989 -19.671 -47.690 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.649 -20.889 -46.829 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.209 -20.728 -45.536 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.185 -17.250 -51.806 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.718 -18.277 -52.228 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.369 -15.921 -52.529 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.797 -20.947 -48.609 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.671 -18.803 -48.369 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.074 -16.330 -50.372 1.00 10.00 H new HETATM 0 H8B A2G A 10 -32.898 -15.224 -51.879 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.393 -15.509 -52.786 1.00 10.00 H new HETATM 0 H8 A2G A 10 -32.947 -16.079 -53.439 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.568 -21.005 -46.756 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.380 -18.822 -47.379 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.675 -19.070 -46.490 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.326 -17.235 -48.037 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.910 -19.210 -50.286 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.992 -21.510 -44.986 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.037 -21.795 -47.294 1.00 10.00 H new