USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 105 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= -0.144 (180deg=-0.51) USER MOD Single : A 5 MET CE :methyl -163:sc= -0.113 (180deg=-0.52) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0586 (180deg=-0.308) USER MOD Single : A 9 SER OG : rot -7:sc= 0.888 USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.152) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= -3.16! (180deg=-3.24!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.766 -2.585 -1.950 1.00 0.00 N ATOM 2 CA MET A 1 -6.003 -2.195 -0.736 1.00 0.00 C ATOM 3 C MET A 1 -4.798 -1.343 -1.110 1.00 0.00 C ATOM 4 O MET A 1 -4.599 -1.014 -2.280 1.00 0.00 O ATOM 5 CB MET A 1 -5.529 -3.441 0.014 1.00 0.00 C ATOM 6 CG MET A 1 -6.584 -4.526 0.123 1.00 0.00 C ATOM 7 SD MET A 1 -8.006 -4.019 1.109 1.00 0.00 S ATOM 8 CE MET A 1 -9.072 -5.446 0.922 1.00 0.00 C ATOM 0 H1 MET A 1 -7.751 -2.794 -1.689 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.748 -1.804 -2.637 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.334 -3.430 -2.375 1.00 0.00 H new ATOM 0 HA MET A 1 -6.664 -1.614 -0.093 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.653 -3.848 -0.492 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.212 -3.152 1.016 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.920 -4.802 -0.877 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.139 -5.417 0.567 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.996 -5.285 1.477 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.303 -5.592 -0.133 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.567 -6.331 1.309 1.00 0.00 H new ATOM 20 N ASP A 2 -3.996 -0.992 -0.112 1.00 0.00 N ATOM 21 CA ASP A 2 -2.807 -0.182 -0.339 1.00 0.00 C ATOM 22 C ASP A 2 -1.720 -0.507 0.680 1.00 0.00 C ATOM 23 O ASP A 2 -1.644 0.110 1.743 1.00 0.00 O ATOM 24 CB ASP A 2 -3.155 1.308 -0.276 1.00 0.00 C ATOM 25 CG ASP A 2 -4.172 1.712 -1.324 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.758 2.055 -2.452 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.382 1.683 -1.019 1.00 0.00 O ATOM 0 H ASP A 2 -4.148 -1.256 0.862 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.427 -0.416 -1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.545 1.545 0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.247 1.896 -0.410 1.00 0.00 H new ATOM 32 N VAL A 3 -0.879 -1.476 0.341 1.00 0.00 N ATOM 33 CA VAL A 3 0.206 -1.897 1.217 1.00 0.00 C ATOM 34 C VAL A 3 1.307 -2.588 0.414 1.00 0.00 C ATOM 35 O VAL A 3 2.445 -2.709 0.868 1.00 0.00 O ATOM 36 CB VAL A 3 -0.314 -2.841 2.323 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.165 -3.950 1.724 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.835 -3.424 3.138 1.00 0.00 C ATOM 0 H VAL A 3 -0.929 -1.988 -0.540 1.00 0.00 H new ATOM 0 HA VAL A 3 0.621 -1.007 1.689 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.937 -2.254 2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.522 -4.605 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.017 -3.514 1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.566 -4.528 1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.436 -4.084 3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.496 -3.990 2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.395 -2.615 3.607 1.00 0.00 H new ATOM 48 N PHE A 4 0.958 -3.023 -0.792 1.00 0.00 N ATOM 49 CA PHE A 4 1.911 -3.700 -1.668 1.00 0.00 C ATOM 50 C PHE A 4 3.022 -2.743 -2.082 1.00 0.00 C ATOM 51 O PHE A 4 4.174 -2.895 -1.673 1.00 0.00 O ATOM 52 CB PHE A 4 1.214 -4.244 -2.922 1.00 0.00 C ATOM 53 CG PHE A 4 -0.278 -4.349 -2.793 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.087 -3.264 -3.089 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.871 -5.528 -2.373 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.459 -3.350 -2.968 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.244 -5.622 -2.251 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.040 -4.532 -2.548 1.00 0.00 C ATOM 0 H PHE A 4 0.023 -2.920 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 4 2.339 -4.535 -1.113 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.451 -3.597 -3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.619 -5.230 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.638 -2.339 -3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.254 -6.383 -2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.077 -2.496 -3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.695 -6.547 -1.924 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.113 -4.603 -2.452 1.00 0.00 H new ATOM 68 N MET A 5 2.663 -1.754 -2.896 1.00 0.00 N ATOM 69 CA MET A 5 3.619 -0.760 -3.367 1.00 0.00 C ATOM 70 C MET A 5 4.141 0.078 -2.203 1.00 0.00 C ATOM 71 O MET A 5 3.390 0.442 -1.298 1.00 0.00 O ATOM 72 CB MET A 5 2.968 0.139 -4.418 1.00 0.00 C ATOM 73 CG MET A 5 2.794 -0.530 -5.772 1.00 0.00 C ATOM 74 SD MET A 5 4.357 -1.079 -6.487 1.00 0.00 S ATOM 75 CE MET A 5 5.223 0.480 -6.657 1.00 0.00 C ATOM 0 H MET A 5 1.713 -1.621 -3.243 1.00 0.00 H new ATOM 0 HA MET A 5 4.463 -1.279 -3.821 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.992 0.461 -4.054 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.574 1.036 -4.541 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.128 -1.386 -5.666 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.311 0.167 -6.457 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.059 0.359 -7.346 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.540 1.235 -7.045 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.598 0.796 -5.684 1.00 0.00 H new ATOM 85 N LYS A 6 5.436 0.378 -2.235 1.00 0.00 N ATOM 86 CA LYS A 6 6.071 1.165 -1.184 1.00 0.00 C ATOM 87 C LYS A 6 5.588 2.612 -1.210 1.00 0.00 C ATOM 88 O LYS A 6 5.815 3.368 -0.264 1.00 0.00 O ATOM 89 CB LYS A 6 7.595 1.117 -1.339 1.00 0.00 C ATOM 90 CG LYS A 6 8.355 1.748 -0.182 1.00 0.00 C ATOM 91 CD LYS A 6 8.063 1.046 1.139 1.00 0.00 C ATOM 92 CE LYS A 6 8.545 -0.397 1.127 1.00 0.00 C ATOM 93 NZ LYS A 6 10.004 -0.493 0.850 1.00 0.00 N ATOM 0 H LYS A 6 6.068 0.086 -2.981 1.00 0.00 H new ATOM 0 HA LYS A 6 5.793 0.732 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.907 0.078 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.872 1.625 -2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.425 1.708 -0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.085 2.801 -0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.548 1.585 1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.991 1.070 1.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.327 -0.860 2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.994 -0.957 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.339 -1.450 1.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.180 -0.298 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.514 0.202 1.431 1.00 0.00 H new ATOM 107 N GLY A 7 4.922 2.992 -2.295 1.00 0.00 N ATOM 108 CA GLY A 7 4.421 4.349 -2.418 1.00 0.00 C ATOM 109 C GLY A 7 3.243 4.451 -3.367 1.00 0.00 C ATOM 110 O GLY A 7 3.417 4.471 -4.585 1.00 0.00 O ATOM 0 H GLY A 7 4.720 2.386 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.123 4.713 -1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.223 4.998 -2.769 1.00 0.00 H new ATOM 114 N LEU A 8 2.037 4.516 -2.807 1.00 0.00 N ATOM 115 CA LEU A 8 0.827 4.620 -3.611 1.00 0.00 C ATOM 116 C LEU A 8 -0.304 5.263 -2.812 1.00 0.00 C ATOM 117 O LEU A 8 -1.063 6.074 -3.340 1.00 0.00 O ATOM 118 CB LEU A 8 0.399 3.237 -4.123 1.00 0.00 C ATOM 119 CG LEU A 8 -0.249 2.310 -3.086 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.752 1.038 -3.751 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.731 1.973 -1.972 1.00 0.00 C ATOM 0 H LEU A 8 1.874 4.498 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 8 1.045 5.257 -4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.302 3.377 -4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.276 2.735 -4.533 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.098 2.834 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.209 0.392 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.492 1.292 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.083 0.517 -4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.248 1.315 -1.250 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.603 1.472 -2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.045 2.890 -1.474 1.00 0.00 H new ATOM 133 N SER A 9 -0.399 4.902 -1.535 1.00 0.00 N ATOM 134 CA SER A 9 -1.434 5.435 -0.654 1.00 0.00 C ATOM 135 C SER A 9 -1.108 5.133 0.805 1.00 0.00 C ATOM 136 O SER A 9 -1.250 5.996 1.673 1.00 0.00 O ATOM 137 CB SER A 9 -2.800 4.842 -1.008 1.00 0.00 C ATOM 138 OG SER A 9 -3.224 5.252 -2.298 1.00 0.00 O ATOM 0 H SER A 9 0.232 4.239 -1.085 1.00 0.00 H new ATOM 0 HA SER A 9 -1.468 6.516 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.747 3.754 -0.970 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.536 5.152 -0.266 1.00 0.00 H new ATOM 0 HG SER A 9 -2.599 5.920 -2.651 1.00 0.00 H new ATOM 144 N LYS A 10 -0.668 3.905 1.062 1.00 0.00 N ATOM 145 CA LYS A 10 -0.322 3.474 2.409 1.00 0.00 C ATOM 146 C LYS A 10 -1.462 3.743 3.386 1.00 0.00 C ATOM 147 O LYS A 10 -1.459 4.748 4.101 1.00 0.00 O ATOM 148 CB LYS A 10 0.957 4.174 2.878 1.00 0.00 C ATOM 149 CG LYS A 10 2.075 4.174 1.840 1.00 0.00 C ATOM 150 CD LYS A 10 2.256 2.813 1.184 1.00 0.00 C ATOM 151 CE LYS A 10 2.460 1.708 2.207 1.00 0.00 C ATOM 152 NZ LYS A 10 3.529 2.045 3.187 1.00 0.00 N ATOM 0 H LYS A 10 -0.543 3.187 0.348 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.148 2.398 2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.720 5.204 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.316 3.686 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.856 4.918 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.009 4.472 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.381 2.585 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.113 2.846 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.525 1.528 2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.718 0.782 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.011 1.174 3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.217 2.686 2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.106 2.511 4.015 1.00 0.00 H new ATOM 166 N ALA A 11 -2.437 2.839 3.411 1.00 0.00 N ATOM 167 CA ALA A 11 -3.587 2.974 4.296 1.00 0.00 C ATOM 168 C ALA A 11 -3.491 2.003 5.467 1.00 0.00 C ATOM 169 O ALA A 11 -3.951 2.295 6.570 1.00 0.00 O ATOM 170 CB ALA A 11 -4.879 2.750 3.526 1.00 0.00 C ATOM 0 H ALA A 11 -2.452 2.003 2.826 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.590 3.988 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.728 2.854 4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.959 3.487 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.878 1.748 3.097 1.00 0.00 H new ATOM 176 N LYS A 12 -2.894 0.842 5.212 1.00 0.00 N ATOM 177 CA LYS A 12 -2.731 -0.180 6.240 1.00 0.00 C ATOM 178 C LYS A 12 -1.970 0.374 7.441 1.00 0.00 C ATOM 179 O LYS A 12 -2.628 0.796 8.416 1.00 0.00 O ATOM 180 CB LYS A 12 -1.994 -1.394 5.669 1.00 0.00 C ATOM 181 CG LYS A 12 -2.884 -2.355 4.894 1.00 0.00 C ATOM 182 CD LYS A 12 -3.391 -1.740 3.599 1.00 0.00 C ATOM 183 CE LYS A 12 -4.795 -1.189 3.764 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.399 -0.805 2.459 1.00 0.00 N ATOM 185 OXT LYS A 12 -0.722 0.381 7.398 1.00 0.00 O ATOM 0 H LYS A 12 -2.515 0.586 4.300 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.722 -0.489 6.572 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.196 -1.045 5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.520 -1.935 6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.327 -3.265 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.732 -2.645 5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.719 -0.941 3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.383 -2.491 2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.423 -1.936 4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.769 -0.320 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.323 -0.356 2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.771 -0.137 1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.526 -1.654 1.872 1.00 0.00 H new