USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0675 USER MOD Single : A 10 A2G O4 : rot 133:sc= 0.728 USER MOD Single : A 10 A2G O6 : rot 32:sc= 0.903 USER MOD Single : A 11 A2G O3 : rot 89:sc= 0.0607 USER MOD Single : A 11 A2G O4 : rot 94:sc= 0.0753 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.0659 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.492 -6.458 -32.831 1.00 0.00 C HETATM 2 O ACE A 1 -24.381 -5.935 -32.756 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.366 -6.623 -31.592 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.304 -6.086 -31.734 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.574 -7.681 -31.432 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.846 -6.220 -30.723 1.00 0.00 H new ATOM 7 N PRO A 2 -25.979 -6.895 -33.961 1.00 0.00 N ATOM 8 CA PRO A 2 -25.241 -6.803 -35.250 1.00 0.00 C ATOM 9 C PRO A 2 -24.593 -5.434 -35.441 1.00 0.00 C ATOM 10 O PRO A 2 -23.707 -5.269 -36.278 1.00 0.00 O ATOM 11 CB PRO A 2 -26.313 -7.054 -36.323 1.00 0.00 C ATOM 12 CG PRO A 2 -27.612 -7.274 -35.604 1.00 0.00 C ATOM 13 CD PRO A 2 -27.286 -7.526 -34.133 1.00 0.00 C ATOM 0 HA PRO A 2 -24.421 -7.520 -35.296 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -26.387 -6.203 -37.001 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.056 -7.923 -36.929 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.261 -6.404 -35.709 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.146 -8.124 -36.029 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.034 -7.085 -33.475 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.250 -8.592 -33.906 1.00 0.00 H new ATOM 21 N THR A 3 -25.043 -4.457 -34.660 1.00 0.00 N ATOM 22 CA THR A 3 -24.499 -3.108 -34.752 1.00 0.00 C ATOM 23 C THR A 3 -23.333 -2.932 -33.784 1.00 0.00 C ATOM 24 O THR A 3 -23.391 -3.380 -32.639 1.00 0.00 O ATOM 25 CB THR A 3 -25.589 -2.083 -34.433 1.00 0.00 C ATOM 26 OG1 THR A 3 -24.999 -0.940 -33.829 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.608 -2.700 -33.475 1.00 0.00 C ATOM 0 H THR A 3 -25.777 -4.573 -33.962 1.00 0.00 H new ATOM 0 HA THR A 3 -24.138 -2.951 -35.769 1.00 0.00 H new ATOM 0 HB THR A 3 -26.093 -1.789 -35.354 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.696 -0.281 -33.625 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.384 -1.969 -33.249 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.060 -3.576 -33.940 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.108 -2.996 -32.553 1.00 0.00 H new ATOM 35 N THR A 4 -22.276 -2.276 -34.251 1.00 0.00 N ATOM 36 CA THR A 4 -21.102 -2.048 -33.418 1.00 0.00 C ATOM 37 C THR A 4 -21.100 -0.621 -32.876 1.00 0.00 C ATOM 38 O THR A 4 -22.000 0.166 -33.169 1.00 0.00 O ATOM 39 CB THR A 4 -19.828 -2.287 -34.231 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.120 -2.082 -35.596 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.354 -3.729 -34.039 1.00 0.00 C ATOM 0 H THR A 4 -22.208 -1.895 -35.195 1.00 0.00 H new ATOM 0 HA THR A 4 -21.134 -2.745 -32.580 1.00 0.00 H new ATOM 0 HB THR A 4 -19.048 -1.602 -33.899 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.447 -3.894 -34.620 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.147 -3.906 -32.984 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.131 -4.415 -34.376 1.00 0.00 H new ATOM 48 N THR A 5 -20.083 -0.296 -32.084 1.00 0.00 N ATOM 49 CA THR A 5 -19.975 1.038 -31.506 1.00 0.00 C ATOM 50 C THR A 5 -19.068 1.920 -32.359 1.00 0.00 C ATOM 51 O THR A 5 -18.196 1.425 -33.074 1.00 0.00 O ATOM 52 CB THR A 5 -19.413 0.949 -30.085 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.623 -0.216 -29.986 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.561 0.854 -29.079 1.00 0.00 C ATOM 0 H THR A 5 -19.328 -0.933 -31.830 1.00 0.00 H new ATOM 0 HA THR A 5 -20.970 1.481 -31.476 1.00 0.00 H new ATOM 0 HB THR A 5 -18.817 1.836 -29.871 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.156 0.791 -28.069 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.192 1.739 -29.162 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.155 -0.036 -29.288 1.00 0.00 H new ATOM 61 N PRO A 6 -19.260 3.209 -32.293 1.00 0.00 N ATOM 62 CA PRO A 6 -18.458 4.190 -33.072 1.00 0.00 C ATOM 63 C PRO A 6 -16.966 3.870 -33.029 1.00 0.00 C ATOM 64 O PRO A 6 -16.269 4.238 -32.084 1.00 0.00 O ATOM 65 CB PRO A 6 -18.746 5.541 -32.399 1.00 0.00 C ATOM 66 CG PRO A 6 -19.693 5.275 -31.266 1.00 0.00 C ATOM 67 CD PRO A 6 -20.265 3.873 -31.465 1.00 0.00 C ATOM 0 HA PRO A 6 -18.726 4.179 -34.129 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.824 5.993 -32.033 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.184 6.241 -33.111 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.176 5.346 -30.309 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.492 6.017 -31.252 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.406 3.358 -30.515 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.236 3.902 -31.959 1.00 0.00 H new ATOM 75 N LEU A 7 -16.483 3.183 -34.060 1.00 0.00 N ATOM 76 CA LEU A 7 -15.073 2.820 -34.130 1.00 0.00 C ATOM 77 C LEU A 7 -14.487 2.678 -32.729 1.00 0.00 C ATOM 78 O LEU A 7 -15.153 2.196 -31.812 1.00 0.00 O ATOM 79 CB LEU A 7 -14.296 3.885 -34.904 1.00 0.00 C ATOM 80 CG LEU A 7 -13.013 3.273 -35.468 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.274 2.755 -36.884 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.917 4.339 -35.512 1.00 0.00 C ATOM 0 H LEU A 7 -17.043 2.869 -34.853 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.989 1.864 -34.646 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.909 4.281 -35.714 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.055 4.722 -34.249 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.694 2.448 -34.831 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.360 2.319 -37.286 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.056 1.996 -36.855 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.593 3.581 -37.520 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.002 3.904 -35.914 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.237 5.164 -36.149 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.730 4.710 -34.504 1.00 0.00 H new ATOM 94 N LYS A 8 -13.237 3.098 -32.570 1.00 0.00 N ATOM 95 CA LYS A 8 -12.570 3.013 -31.276 1.00 0.00 C ATOM 96 C LYS A 8 -12.842 1.663 -30.621 1.00 0.00 C ATOM 97 O LYS A 8 -13.775 1.533 -29.829 1.00 0.00 O ATOM 98 CB LYS A 8 -13.063 4.135 -30.360 1.00 0.00 C ATOM 99 CG LYS A 8 -12.570 3.885 -28.934 1.00 0.00 C ATOM 100 CD LYS A 8 -12.295 5.224 -28.246 1.00 0.00 C ATOM 101 CE LYS A 8 -11.859 4.975 -26.800 1.00 0.00 C ATOM 102 NZ LYS A 8 -11.715 6.279 -26.094 1.00 0.00 N ATOM 0 H LYS A 8 -12.668 3.498 -33.316 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.497 3.118 -31.434 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.698 5.098 -30.718 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.152 4.180 -30.377 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.317 3.323 -28.373 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.663 3.281 -28.952 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.518 5.768 -28.783 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.190 5.845 -28.265 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.593 4.352 -26.290 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.913 4.433 -26.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.419 6.111 -25.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.999 6.858 -26.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.627 6.779 -26.100 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.077 0.644 -30.906 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.141 -2.763 -36.629 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.990 -1.678 -36.335 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.471 -1.078 -37.657 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.343 0.063 -37.402 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.222 -2.148 -38.451 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.550 -1.639 -39.736 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.337 -3.389 -38.606 1.00 0.00 C HETATM 127 O4 A2G A 10 -18.231 -3.077 -39.440 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.828 -3.837 -37.233 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.857 -5.007 -37.401 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.573 -4.510 -37.748 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.060 1.268 -37.887 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.061 1.497 -38.570 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.037 2.383 -37.534 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.407 -3.412 -39.029 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.790 -1.764 -40.341 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.185 -0.066 -36.841 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.028 2.132 -37.913 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.081 2.498 -36.451 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.702 3.317 -37.985 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.218 -5.685 -38.175 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.671 -4.146 -36.615 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.920 -4.194 -39.054 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.135 -2.418 -37.921 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.612 -0.735 -38.234 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.437 -3.634 -37.330 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.799 -5.581 -36.476 1.00 0.00 H new HETATM 148 O A2G A 11 -18.023 -0.191 -27.731 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.568 -0.077 -29.060 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.556 -1.194 -29.315 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.048 -1.109 -30.680 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.231 -2.548 -29.088 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.262 -3.581 -29.187 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.867 -2.579 -27.696 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.846 -2.551 -26.709 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.780 -1.361 -27.516 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.328 -1.335 -26.089 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.558 -0.626 -26.067 1.00 0.00 O HETATM 159 C7 A2G A 11 -14.745 -1.024 -30.925 1.00 0.00 C HETATM 160 O7 A2G A 11 -13.895 -1.013 -30.034 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.341 -0.919 -32.391 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.690 -1.626 -26.426 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.858 -3.736 -28.308 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.705 -1.115 -31.460 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.691 -1.800 -32.929 1.00 0.00 H new HETATM 0 H8A A2G A 11 -14.788 -0.026 -32.828 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.255 -0.855 -32.466 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.610 -0.860 -25.421 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.607 -1.417 -28.224 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.455 -3.490 -27.590 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.004 -2.698 -29.842 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.718 -1.087 -28.626 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.910 -0.610 -25.153 1.00 0.00 H new HETATM 0 H14 A2G A 11 -19.476 -2.352 -25.726 1.00 0.00 H new