USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0255 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0871 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0586 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.451 -8.348 -45.286 1.00 0.00 C HETATM 2 O ACE A 1 -29.315 -8.695 -45.609 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.700 -6.989 -44.636 1.00 0.00 C HETATM 0 H1 ACE A 1 -31.379 -6.407 -45.259 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.144 -7.133 -43.651 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.755 -6.456 -44.534 1.00 0.00 H new ATOM 7 N PRO A 2 -31.491 -9.112 -45.477 1.00 0.00 N ATOM 8 CA PRO A 2 -31.402 -10.460 -46.097 1.00 0.00 C ATOM 9 C PRO A 2 -30.503 -10.465 -47.331 1.00 0.00 C ATOM 10 O PRO A 2 -30.714 -9.695 -48.268 1.00 0.00 O ATOM 11 CB PRO A 2 -32.852 -10.804 -46.478 1.00 0.00 C ATOM 12 CG PRO A 2 -33.702 -9.639 -46.064 1.00 0.00 C ATOM 13 CD PRO A 2 -32.869 -8.773 -45.123 1.00 0.00 C ATOM 0 HA PRO A 2 -30.960 -11.186 -45.415 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.937 -10.982 -47.550 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.177 -11.716 -45.977 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.016 -9.065 -46.936 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.608 -9.984 -45.566 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.072 -7.712 -45.269 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.082 -8.997 -44.078 1.00 0.00 H new ATOM 21 N THR A 3 -29.499 -11.337 -47.321 1.00 0.00 N ATOM 22 CA THR A 3 -28.574 -11.432 -48.445 1.00 0.00 C ATOM 23 C THR A 3 -29.094 -12.418 -49.485 1.00 0.00 C ATOM 24 O THR A 3 -30.238 -12.320 -49.930 1.00 0.00 O ATOM 25 CB THR A 3 -27.199 -11.887 -47.951 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.847 -11.150 -46.788 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.156 -11.647 -49.043 1.00 0.00 C ATOM 0 H THR A 3 -29.306 -11.982 -46.555 1.00 0.00 H new ATOM 0 HA THR A 3 -28.488 -10.448 -48.905 1.00 0.00 H new ATOM 0 HB THR A 3 -27.233 -12.950 -47.712 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.967 -11.442 -46.470 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.177 -11.972 -48.689 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.426 -12.213 -49.935 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.120 -10.585 -49.285 1.00 0.00 H new ATOM 35 N THR A 4 -28.248 -13.368 -49.870 1.00 0.00 N ATOM 36 CA THR A 4 -28.633 -14.366 -50.859 1.00 0.00 C ATOM 37 C THR A 4 -27.883 -15.673 -50.622 1.00 0.00 C ATOM 38 O THR A 4 -26.767 -15.674 -50.105 1.00 0.00 O ATOM 39 CB THR A 4 -28.330 -13.850 -52.268 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.427 -12.757 -52.185 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.628 -13.393 -52.936 1.00 0.00 C ATOM 0 H THR A 4 -27.297 -13.467 -49.514 1.00 0.00 H new ATOM 0 HA THR A 4 -29.703 -14.551 -50.762 1.00 0.00 H new ATOM 0 HB THR A 4 -27.882 -14.648 -52.860 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.230 -12.426 -53.086 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.411 -13.026 -53.939 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.320 -14.233 -52.999 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.079 -12.594 -52.347 1.00 0.00 H new ATOM 49 N THR A 5 -28.504 -16.784 -51.005 1.00 0.00 N ATOM 50 CA THR A 5 -27.886 -18.093 -50.829 1.00 0.00 C ATOM 51 C THR A 5 -28.338 -19.052 -51.926 1.00 0.00 C ATOM 52 O THR A 5 -29.377 -18.849 -52.554 1.00 0.00 O ATOM 53 CB THR A 5 -28.260 -18.668 -49.460 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.522 -18.158 -49.087 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.227 -18.240 -48.418 1.00 0.00 C ATOM 0 H THR A 5 -29.428 -16.805 -51.436 1.00 0.00 H new ATOM 0 HA THR A 5 -26.804 -17.974 -50.890 1.00 0.00 H new ATOM 0 HB THR A 5 -28.288 -19.756 -49.516 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.498 -18.652 -47.446 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.243 -18.610 -48.707 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.201 -17.152 -48.357 1.00 0.00 H new ATOM 62 N PRO A 6 -27.576 -20.084 -52.162 1.00 0.00 N ATOM 63 CA PRO A 6 -27.880 -21.095 -53.209 1.00 0.00 C ATOM 64 C PRO A 6 -29.350 -21.509 -53.194 1.00 0.00 C ATOM 65 O PRO A 6 -29.683 -22.637 -52.830 1.00 0.00 O ATOM 66 CB PRO A 6 -26.974 -22.288 -52.868 1.00 0.00 C ATOM 67 CG PRO A 6 -26.196 -21.910 -51.641 1.00 0.00 C ATOM 68 CD PRO A 6 -26.337 -20.401 -51.454 1.00 0.00 C ATOM 0 HA PRO A 6 -27.700 -20.702 -54.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.568 -23.184 -52.688 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.303 -22.512 -53.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.575 -22.441 -50.768 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.147 -22.186 -51.752 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.397 -20.131 -50.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.486 -19.863 -51.873 1.00 0.00 H new ATOM 76 N LEU A 7 -30.224 -20.590 -53.590 1.00 0.00 N ATOM 77 CA LEU A 7 -31.653 -20.874 -53.627 1.00 0.00 C ATOM 78 C LEU A 7 -32.400 -19.770 -54.368 1.00 0.00 C ATOM 79 O LEU A 7 -33.578 -19.523 -54.110 1.00 0.00 O ATOM 80 CB LEU A 7 -32.199 -20.994 -52.203 1.00 0.00 C ATOM 81 CG LEU A 7 -33.188 -22.159 -52.132 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.624 -22.372 -50.681 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.413 -21.838 -52.990 1.00 0.00 C ATOM 0 H LEU A 7 -29.970 -19.648 -53.888 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.803 -21.816 -54.154 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.381 -21.154 -51.501 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.692 -20.066 -51.912 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.710 -23.065 -52.503 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.329 -23.202 -50.631 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.751 -22.599 -50.069 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.103 -21.467 -50.308 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.119 -22.667 -52.941 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.891 -20.932 -52.618 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.103 -21.686 -54.024 1.00 0.00 H new ATOM 95 N LYS A 8 -31.707 -19.109 -55.290 1.00 0.00 N ATOM 96 CA LYS A 8 -32.316 -18.032 -56.063 1.00 0.00 C ATOM 97 C LYS A 8 -33.185 -18.600 -57.180 1.00 0.00 C ATOM 98 O LYS A 8 -33.122 -18.131 -58.316 1.00 0.00 O ATOM 99 CB LYS A 8 -31.226 -17.141 -56.665 1.00 0.00 C ATOM 100 CG LYS A 8 -30.615 -16.269 -55.566 1.00 0.00 C ATOM 101 CD LYS A 8 -29.096 -16.219 -55.740 1.00 0.00 C ATOM 102 CE LYS A 8 -28.481 -17.525 -55.233 1.00 0.00 C ATOM 103 NZ LYS A 8 -27.412 -17.967 -56.173 1.00 0.00 N ATOM 0 H LYS A 8 -30.731 -19.298 -55.519 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.942 -17.440 -55.396 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.454 -17.755 -57.128 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.647 -16.513 -57.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.030 -15.262 -55.613 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.866 -16.672 -54.585 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -28.844 -16.070 -56.790 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -28.684 -15.373 -55.190 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -28.066 -17.381 -54.235 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.249 -18.294 -55.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -26.993 -18.855 -55.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -27.821 -18.120 -57.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -26.675 -17.235 -56.229 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.998 -19.588 -56.922 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.457 -20.206 -48.473 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.501 -19.129 -49.382 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.877 -18.468 -49.274 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.987 -17.377 -50.235 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.068 -17.938 -47.852 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.407 -17.491 -47.690 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.779 -19.056 -46.847 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.793 -20.046 -46.936 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.421 -19.685 -47.163 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.144 -20.831 -46.187 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.979 -20.307 -44.878 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.976 -17.338 -51.121 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.849 -18.204 -51.189 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.028 -16.107 -52.019 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.557 -20.694 -47.633 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.949 -18.213 -47.308 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.292 -16.630 -50.227 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.140 -15.213 -51.405 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.106 -16.038 -52.596 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.876 -16.188 -52.699 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.247 -21.372 -46.490 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.639 -18.931 -47.073 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.763 -18.644 -45.838 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.383 -17.108 -47.679 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.651 -19.202 -49.496 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.803 -21.040 -44.252 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.968 -21.544 -46.204 1.00 10.00 H new