USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -104:sc= -0.297 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 9.474 -29.450 17.967 1.00 0.35 N ATOM 63 CA GLY A 5 9.618 -28.471 19.039 1.00 0.37 C ATOM 64 C GLY A 5 11.078 -28.076 19.220 1.00 0.36 C ATOM 65 O GLY A 5 11.385 -27.078 19.872 1.00 0.41 O ATOM 0 HA2 GLY A 5 9.023 -27.586 18.812 1.00 0.37 H new ATOM 0 HA3 GLY A 5 9.231 -28.885 19.970 1.00 0.37 H new ATOM 69 N HIS A 6 11.976 -28.867 18.641 1.00 0.34 N ATOM 70 CA HIS A 6 13.403 -28.589 18.748 1.00 0.36 C ATOM 71 C HIS A 6 13.960 -28.110 17.408 1.00 0.37 C ATOM 72 O HIS A 6 15.096 -27.643 17.330 1.00 0.42 O ATOM 73 CB HIS A 6 14.146 -29.848 19.201 1.00 0.35 C ATOM 74 CG HIS A 6 13.342 -30.547 20.264 1.00 0.36 C ATOM 75 ND1 HIS A 6 12.962 -31.875 20.150 1.00 0.38 N ATOM 76 CD2 HIS A 6 12.832 -30.114 21.463 1.00 0.63 C ATOM 77 CE1 HIS A 6 12.254 -32.192 21.249 1.00 0.43 C ATOM 78 NE2 HIS A 6 12.146 -31.154 22.083 1.00 0.64 N ATOM 0 H HIS A 6 11.743 -29.698 18.098 1.00 0.34 H new ATOM 0 HA HIS A 6 13.548 -27.800 19.486 1.00 0.36 H new ATOM 0 HB2 HIS A 6 14.306 -30.514 18.353 1.00 0.35 H new ATOM 0 HB3 HIS A 6 15.130 -29.584 19.588 1.00 0.35 H new ATOM 0 HD2 HIS A 6 12.946 -29.118 21.864 1.00 0.63 H new ATOM 0 HE1 HIS A 6 11.826 -33.166 21.434 1.00 0.43 H new ATOM 0 HE2 HIS A 6 11.664 -31.129 22.982 1.00 0.64 H new ATOM 86 N LEU A 7 13.151 -28.222 16.358 1.00 0.34 N ATOM 87 CA LEU A 7 13.574 -27.788 15.029 1.00 0.36 C ATOM 88 C LEU A 7 12.509 -26.903 14.391 1.00 0.35 C ATOM 89 O LEU A 7 11.341 -26.942 14.778 1.00 0.42 O ATOM 90 CB LEU A 7 13.847 -28.999 14.127 1.00 0.36 C ATOM 91 CG LEU A 7 12.841 -30.118 14.418 1.00 0.31 C ATOM 92 CD1 LEU A 7 13.068 -30.657 15.828 1.00 0.31 C ATOM 93 CD2 LEU A 7 11.414 -29.576 14.305 1.00 0.29 C ATOM 0 H LEU A 7 12.207 -28.606 16.400 1.00 0.34 H new ATOM 0 HA LEU A 7 14.494 -27.214 15.138 1.00 0.36 H new ATOM 0 HB2 LEU A 7 13.779 -28.703 13.080 1.00 0.36 H new ATOM 0 HB3 LEU A 7 14.862 -29.362 14.291 1.00 0.36 H new ATOM 0 HG LEU A 7 12.981 -30.920 13.694 1.00 0.31 H new ATOM 0 HD11 LEU A 7 12.352 -31.453 16.033 1.00 0.31 H new ATOM 0 HD12 LEU A 7 14.081 -31.051 15.908 1.00 0.31 H new ATOM 0 HD13 LEU A 7 12.934 -29.853 16.551 1.00 0.31 H new ATOM 0 HD21 LEU A 7 10.703 -30.376 14.513 1.00 0.29 H new ATOM 0 HD22 LEU A 7 11.273 -28.769 15.025 1.00 0.29 H new ATOM 0 HD23 LEU A 7 11.248 -29.196 13.297 1.00 0.29 H new ATOM 105 N LYS A 8 12.920 -26.104 13.411 1.00 0.30 N ATOM 106 CA LYS A 8 11.990 -25.212 12.727 1.00 0.29 C ATOM 107 C LYS A 8 12.127 -25.350 11.214 1.00 0.30 C ATOM 108 O LYS A 8 13.129 -25.865 10.716 1.00 0.38 O ATOM 109 CB LYS A 8 12.260 -23.761 13.133 1.00 0.28 C ATOM 110 CG LYS A 8 13.688 -23.377 12.739 1.00 0.44 C ATOM 111 CD LYS A 8 13.651 -22.423 11.543 1.00 0.45 C ATOM 112 CE LYS A 8 13.161 -21.046 12.001 1.00 0.40 C ATOM 113 NZ LYS A 8 13.847 -19.986 11.207 1.00 1.07 N ATOM 0 H LYS A 8 13.882 -26.056 13.075 1.00 0.30 H new ATOM 0 HA LYS A 8 10.976 -25.488 13.016 1.00 0.29 H new ATOM 0 HB2 LYS A 8 11.546 -23.097 12.645 1.00 0.28 H new ATOM 0 HB3 LYS A 8 12.124 -23.642 14.208 1.00 0.28 H new ATOM 0 HG2 LYS A 8 14.193 -22.902 13.580 1.00 0.44 H new ATOM 0 HG3 LYS A 8 14.259 -24.270 12.487 1.00 0.44 H new ATOM 0 HD2 LYS A 8 14.644 -22.339 11.101 1.00 0.45 H new ATOM 0 HD3 LYS A 8 12.991 -22.817 10.771 1.00 0.45 H new ATOM 0 HE2 LYS A 8 12.081 -20.971 11.872 1.00 0.40 H new ATOM 0 HE3 LYS A 8 13.365 -20.910 13.063 1.00 0.40 H new ATOM 0 HZ1 LYS A 8 13.515 -19.050 11.517 1.00 1.07 H new ATOM 0 HZ2 LYS A 8 14.875 -20.054 11.352 1.00 1.07 H new ATOM 0 HZ3 LYS A 8 13.630 -20.113 10.198 1.00 1.07 H new ATOM 127 N GLY A 9 11.114 -24.889 10.488 1.00 0.27 N ATOM 128 CA GLY A 9 11.131 -24.966 9.034 1.00 0.29 C ATOM 129 C GLY A 9 10.420 -26.223 8.548 1.00 0.33 C ATOM 130 O GLY A 9 9.675 -26.856 9.295 1.00 0.75 O ATOM 0 H GLY A 9 10.276 -24.461 10.881 1.00 0.27 H new ATOM 0 HA2 GLY A 9 10.648 -24.084 8.613 1.00 0.29 H new ATOM 0 HA3 GLY A 9 12.161 -24.965 8.678 1.00 0.29 H new ATOM 134 N ARG A 10 10.657 -26.575 7.291 1.00 0.29 N ATOM 135 CA ARG A 10 10.037 -27.759 6.708 1.00 0.24 C ATOM 136 C ARG A 10 10.298 -28.984 7.577 1.00 0.24 C ATOM 137 O ARG A 10 9.718 -30.048 7.360 1.00 0.47 O ATOM 138 CB ARG A 10 10.591 -28.001 5.303 1.00 0.27 C ATOM 139 CG ARG A 10 10.180 -26.849 4.385 1.00 0.31 C ATOM 140 CD ARG A 10 10.069 -27.356 2.946 1.00 0.22 C ATOM 141 NE ARG A 10 10.552 -26.344 2.015 1.00 0.17 N ATOM 142 CZ ARG A 10 9.721 -25.468 1.460 1.00 0.31 C ATOM 143 NH1 ARG A 10 8.448 -25.502 1.749 1.00 0.58 N ATOM 144 NH2 ARG A 10 10.176 -24.574 0.627 1.00 0.34 N ATOM 0 H ARG A 10 11.270 -26.061 6.658 1.00 0.29 H new ATOM 0 HA ARG A 10 8.962 -27.591 6.650 1.00 0.24 H new ATOM 0 HB2 ARG A 10 11.677 -28.082 5.338 1.00 0.27 H new ATOM 0 HB3 ARG A 10 10.214 -28.945 4.910 1.00 0.27 H new ATOM 0 HG2 ARG A 10 9.226 -26.434 4.710 1.00 0.31 H new ATOM 0 HG3 ARG A 10 10.914 -26.045 4.443 1.00 0.31 H new ATOM 0 HD2 ARG A 10 10.648 -28.272 2.830 1.00 0.22 H new ATOM 0 HD3 ARG A 10 9.032 -27.603 2.719 1.00 0.22 H new ATOM 0 HE ARG A 10 11.545 -26.307 1.785 1.00 0.17 H new ATOM 0 HH11 ARG A 10 8.091 -26.201 2.401 1.00 0.58 H new ATOM 0 HH12 ARG A 10 7.810 -24.830 1.323 1.00 0.58 H new ATOM 0 HH21 ARG A 10 11.170 -24.547 0.401 1.00 0.34 H new ATOM 0 HH22 ARG A 10 9.538 -23.902 0.201 1.00 0.34 H new ATOM 158 N GLU A 11 11.178 -28.827 8.561 1.00 0.20 N ATOM 159 CA GLU A 11 11.511 -29.928 9.457 1.00 0.25 C ATOM 160 C GLU A 11 10.281 -30.379 10.240 1.00 0.23 C ATOM 161 O GLU A 11 9.900 -31.548 10.194 1.00 0.33 O ATOM 162 CB GLU A 11 12.608 -29.494 10.432 1.00 0.28 C ATOM 163 CG GLU A 11 13.660 -30.600 10.545 1.00 0.52 C ATOM 164 CD GLU A 11 14.861 -30.098 11.340 1.00 0.42 C ATOM 165 OE1 GLU A 11 15.250 -28.961 11.132 1.00 0.51 O ATOM 166 OE2 GLU A 11 15.373 -30.858 12.144 1.00 0.58 O ATOM 0 H GLU A 11 11.670 -27.955 8.757 1.00 0.20 H new ATOM 0 HA GLU A 11 11.868 -30.764 8.855 1.00 0.25 H new ATOM 0 HB2 GLU A 11 13.072 -28.571 10.086 1.00 0.28 H new ATOM 0 HB3 GLU A 11 12.177 -29.286 11.411 1.00 0.28 H new ATOM 0 HG2 GLU A 11 13.230 -31.474 11.034 1.00 0.52 H new ATOM 0 HG3 GLU A 11 13.977 -30.915 9.551 1.00 0.52 H new ATOM 173 N ILE A 12 9.666 -29.445 10.959 1.00 0.18 N ATOM 174 CA ILE A 12 8.481 -29.762 11.749 1.00 0.22 C ATOM 175 C ILE A 12 7.252 -29.878 10.855 1.00 0.27 C ATOM 176 O ILE A 12 6.338 -30.653 11.138 1.00 0.37 O ATOM 177 CB ILE A 12 8.248 -28.675 12.800 1.00 0.21 C ATOM 178 CG1 ILE A 12 7.047 -29.057 13.668 1.00 0.29 C ATOM 179 CG2 ILE A 12 7.967 -27.342 12.103 1.00 0.20 C ATOM 180 CD1 ILE A 12 6.869 -28.021 14.779 1.00 0.34 C ATOM 0 H ILE A 12 9.965 -28.471 11.011 1.00 0.18 H new ATOM 0 HA ILE A 12 8.646 -30.719 12.244 1.00 0.22 H new ATOM 0 HB ILE A 12 9.135 -28.578 13.425 1.00 0.21 H new ATOM 0 HG12 ILE A 12 6.146 -29.109 13.057 1.00 0.29 H new ATOM 0 HG13 ILE A 12 7.197 -30.046 14.100 1.00 0.29 H new ATOM 0 HG21 ILE A 12 7.801 -26.568 12.852 1.00 0.20 H new ATOM 0 HG22 ILE A 12 8.820 -27.069 11.482 1.00 0.20 H new ATOM 0 HG23 ILE A 12 7.079 -27.438 11.478 1.00 0.20 H new ATOM 0 HD11 ILE A 12 6.013 -28.294 15.397 1.00 0.34 H new ATOM 0 HD12 ILE A 12 7.767 -27.991 15.396 1.00 0.34 H new ATOM 0 HD13 ILE A 12 6.699 -27.039 14.337 1.00 0.34 H new ATOM 192 N GLY A 13 7.236 -29.102 9.777 1.00 0.25 N ATOM 193 CA GLY A 13 6.111 -29.125 8.849 1.00 0.31 C ATOM 194 C GLY A 13 5.953 -30.501 8.213 1.00 0.27 C ATOM 195 O GLY A 13 4.907 -30.814 7.644 1.00 0.34 O ATOM 0 H GLY A 13 7.983 -28.454 9.525 1.00 0.25 H new ATOM 0 HA2 GLY A 13 5.195 -28.857 9.376 1.00 0.31 H new ATOM 0 HA3 GLY A 13 6.262 -28.376 8.071 1.00 0.31 H new ATOM 199 N MET A 14 6.996 -31.320 8.309 1.00 0.26 N ATOM 200 CA MET A 14 6.954 -32.658 7.732 1.00 0.34 C ATOM 201 C MET A 14 7.125 -33.723 8.812 1.00 0.33 C ATOM 202 O MET A 14 6.767 -34.885 8.612 1.00 0.46 O ATOM 203 CB MET A 14 8.062 -32.810 6.688 1.00 0.45 C ATOM 204 CG MET A 14 7.960 -31.677 5.666 1.00 0.49 C ATOM 205 SD MET A 14 6.619 -32.031 4.503 1.00 0.61 S ATOM 206 CE MET A 14 5.832 -30.402 4.559 1.00 0.61 C ATOM 0 H MET A 14 7.872 -31.084 8.776 1.00 0.26 H new ATOM 0 HA MET A 14 5.982 -32.794 7.259 1.00 0.34 H new ATOM 0 HB2 MET A 14 9.038 -32.790 7.173 1.00 0.45 H new ATOM 0 HB3 MET A 14 7.975 -33.774 6.187 1.00 0.45 H new ATOM 0 HG2 MET A 14 7.775 -30.731 6.174 1.00 0.49 H new ATOM 0 HG3 MET A 14 8.903 -31.571 5.129 1.00 0.49 H new ATOM 0 HE1 MET A 14 4.927 -30.456 5.164 1.00 0.61 H new ATOM 0 HE2 MET A 14 6.520 -29.680 4.999 1.00 0.61 H new ATOM 0 HE3 MET A 14 5.574 -30.087 3.548 1.00 0.61 H new