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 45:sc= 0.0911 USER MOD Single : A 4 THR OG1 : rot -136:sc= 0.601 USER MOD Single : A 8 LYS NZ :NH3+ -116:sc= -0.169 (180deg=-0.996) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0844 USER MOD Single : A 10 A2G O4 : rot 84:sc=-0.00817 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.960 -8.480 -47.255 1.00 0.00 C HETATM 2 O ACE A 1 -30.676 -9.437 -47.975 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.384 -8.272 -46.752 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.391 -8.287 -45.662 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.758 -7.311 -47.104 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.023 -9.070 -47.129 1.00 0.00 H new ATOM 7 N PRO A 2 -30.068 -7.601 -46.888 1.00 0.00 N ATOM 8 CA PRO A 2 -28.641 -7.673 -47.302 1.00 0.00 C ATOM 9 C PRO A 2 -28.079 -9.087 -47.177 1.00 0.00 C ATOM 10 O PRO A 2 -27.395 -9.575 -48.076 1.00 0.00 O ATOM 11 CB PRO A 2 -27.914 -6.711 -46.346 1.00 0.00 C ATOM 12 CG PRO A 2 -28.954 -6.136 -45.430 1.00 0.00 C ATOM 13 CD PRO A 2 -30.321 -6.440 -46.037 1.00 0.00 C ATOM 0 HA PRO A 2 -28.514 -7.403 -48.350 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.148 -7.238 -45.777 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.411 -5.921 -46.903 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.871 -6.572 -44.435 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.815 -5.061 -45.319 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.061 -6.660 -45.268 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.701 -5.596 -46.613 1.00 0.00 H new ATOM 21 N THR A 3 -28.374 -9.737 -46.055 1.00 0.00 N ATOM 22 CA THR A 3 -27.893 -11.094 -45.823 1.00 0.00 C ATOM 23 C THR A 3 -28.879 -12.115 -46.383 1.00 0.00 C ATOM 24 O THR A 3 -30.051 -12.131 -46.006 1.00 0.00 O ATOM 25 CB THR A 3 -27.706 -11.333 -44.324 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.810 -10.786 -43.618 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.414 -10.660 -43.855 1.00 0.00 C ATOM 0 H THR A 3 -28.939 -9.350 -45.299 1.00 0.00 H new ATOM 0 HA THR A 3 -26.936 -11.212 -46.332 1.00 0.00 H new ATOM 0 HB THR A 3 -27.645 -12.404 -44.131 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.643 -11.035 -44.070 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.282 -10.831 -42.787 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.567 -11.080 -44.397 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.472 -9.589 -44.047 1.00 0.00 H new ATOM 35 N THR A 4 -28.396 -12.964 -47.284 1.00 0.00 N ATOM 36 CA THR A 4 -29.245 -13.984 -47.889 1.00 0.00 C ATOM 37 C THR A 4 -28.415 -15.196 -48.301 1.00 0.00 C ATOM 38 O THR A 4 -27.363 -15.466 -47.722 1.00 0.00 O ATOM 39 CB THR A 4 -29.958 -13.410 -49.116 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.968 -14.314 -49.540 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.948 -13.204 -50.246 1.00 0.00 C ATOM 0 H THR A 4 -27.429 -12.967 -47.609 1.00 0.00 H new ATOM 0 HA THR A 4 -29.985 -14.298 -47.153 1.00 0.00 H new ATOM 0 HB THR A 4 -30.411 -12.453 -48.859 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.940 -14.401 -50.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.457 -12.795 -51.119 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.173 -12.510 -49.920 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.493 -14.160 -50.506 1.00 0.00 H new ATOM 49 N THR A 5 -28.896 -15.922 -49.305 1.00 0.00 N ATOM 50 CA THR A 5 -28.192 -17.106 -49.784 1.00 0.00 C ATOM 51 C THR A 5 -28.478 -17.338 -51.264 1.00 0.00 C ATOM 52 O THR A 5 -29.490 -16.877 -51.792 1.00 0.00 O ATOM 53 CB THR A 5 -28.627 -18.334 -48.980 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.036 -18.360 -48.926 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.079 -18.243 -47.555 1.00 0.00 C ATOM 0 H THR A 5 -29.763 -15.714 -49.799 1.00 0.00 H new ATOM 0 HA THR A 5 -27.122 -16.946 -49.653 1.00 0.00 H new ATOM 0 HB THR A 5 -28.245 -19.237 -49.456 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.392 -19.120 -46.988 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.990 -18.201 -47.586 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.464 -17.344 -47.074 1.00 0.00 H new ATOM 62 N PRO A 6 -27.605 -18.039 -51.933 1.00 0.00 N ATOM 63 CA PRO A 6 -27.747 -18.343 -53.383 1.00 0.00 C ATOM 64 C PRO A 6 -29.167 -18.778 -53.738 1.00 0.00 C ATOM 65 O PRO A 6 -29.666 -19.780 -53.226 1.00 0.00 O ATOM 66 CB PRO A 6 -26.748 -19.484 -53.636 1.00 0.00 C ATOM 67 CG PRO A 6 -26.083 -19.784 -52.325 1.00 0.00 C ATOM 68 CD PRO A 6 -26.383 -18.622 -51.381 1.00 0.00 C ATOM 0 HA PRO A 6 -27.550 -17.465 -53.999 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.260 -20.367 -54.020 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.011 -19.192 -54.384 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.457 -20.720 -51.911 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.008 -19.901 -52.459 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.529 -18.965 -50.357 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.567 -17.900 -51.362 1.00 0.00 H new ATOM 76 N LEU A 7 -29.811 -18.017 -54.617 1.00 0.00 N ATOM 77 CA LEU A 7 -31.172 -18.335 -55.035 1.00 0.00 C ATOM 78 C LEU A 7 -31.182 -19.563 -55.939 1.00 0.00 C ATOM 79 O LEU A 7 -30.328 -19.709 -56.813 1.00 0.00 O ATOM 80 CB LEU A 7 -31.780 -17.145 -55.780 1.00 0.00 C ATOM 81 CG LEU A 7 -33.128 -17.551 -56.377 1.00 0.00 C ATOM 82 CD1 LEU A 7 -34.137 -16.419 -56.178 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.960 -17.825 -57.873 1.00 0.00 C ATOM 0 H LEU A 7 -29.417 -17.182 -55.051 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.765 -18.549 -54.146 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.911 -16.304 -55.099 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.106 -16.814 -56.570 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.489 -18.451 -55.879 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.098 -16.709 -56.604 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.257 -16.222 -55.113 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.777 -15.519 -56.676 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.920 -18.115 -58.300 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.599 -16.924 -58.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.241 -18.632 -58.017 1.00 0.00 H new ATOM 95 N LYS A 8 -32.154 -20.443 -55.722 1.00 0.00 N ATOM 96 CA LYS A 8 -32.266 -21.655 -56.525 1.00 0.00 C ATOM 97 C LYS A 8 -32.898 -21.347 -57.878 1.00 0.00 C ATOM 98 O LYS A 8 -32.221 -21.388 -58.905 1.00 0.00 O ATOM 99 CB LYS A 8 -33.114 -22.694 -55.787 1.00 0.00 C ATOM 100 CG LYS A 8 -32.733 -24.097 -56.264 1.00 0.00 C ATOM 101 CD LYS A 8 -31.557 -24.616 -55.434 1.00 0.00 C ATOM 102 CE LYS A 8 -32.085 -25.346 -54.199 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.821 -26.571 -54.623 1.00 0.00 N ATOM 0 H LYS A 8 -32.870 -20.341 -55.003 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.265 -22.053 -56.688 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.957 -22.609 -54.712 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.173 -22.511 -55.970 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.585 -24.770 -56.167 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.464 -24.073 -57.320 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.945 -25.290 -56.033 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -30.917 -23.787 -55.133 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.259 -25.615 -53.541 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.745 -24.691 -53.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.822 -26.485 -54.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.747 -26.681 -55.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.408 -27.403 -54.155 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.165 -21.037 -57.940 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.185 -20.648 -49.362 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.500 -19.350 -49.815 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.024 -19.233 -49.909 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.396 -17.921 -50.424 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.629 -19.445 -48.520 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.044 -19.523 -48.627 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.091 -20.747 -47.922 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.610 -21.852 -48.647 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.564 -20.753 -48.007 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.020 -22.070 -47.448 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.507 -21.853 -46.141 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.170 -17.798 -51.497 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.617 -18.764 -52.115 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.453 -16.374 -51.963 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.060 -22.008 -49.443 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.311 -20.456 -48.763 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.056 -17.083 -49.952 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.954 -15.823 -51.167 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.514 -15.879 -52.212 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.094 -16.400 -52.844 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.236 -22.457 -48.098 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.164 -19.918 -47.431 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.398 -20.822 -46.879 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.358 -18.609 -47.875 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.406 -19.992 -50.592 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.160 -22.696 -45.782 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.811 -22.820 -47.420 1.00 10.00 H new