USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.08) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.170 0.059 -2.619 1.00 0.00 N ATOM 2 CA GLY A 1 2.493 -0.148 -2.059 1.00 0.00 C ATOM 3 C GLY A 1 2.992 -1.566 -2.260 1.00 0.00 C ATOM 4 O GLY A 1 3.886 -1.807 -3.071 1.00 0.00 O ATOM 0 H1 GLY A 1 0.874 1.043 -2.456 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.192 -0.131 -3.641 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.495 -0.586 -2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.193 0.549 -2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.473 0.079 -0.993 1.00 0.00 H new ATOM 8 N PHE A 2 2.414 -2.505 -1.519 1.00 0.00 N ATOM 9 CA PHE A 2 2.807 -3.906 -1.618 1.00 0.00 C ATOM 10 C PHE A 2 2.621 -4.424 -3.041 1.00 0.00 C ATOM 11 O PHE A 2 3.492 -5.104 -3.584 1.00 0.00 O ATOM 12 CB PHE A 2 1.991 -4.757 -0.643 1.00 0.00 C ATOM 13 CG PHE A 2 2.834 -5.635 0.237 1.00 0.00 C ATOM 14 CD1 PHE A 2 2.665 -5.627 1.612 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.796 -6.468 -0.311 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.439 -6.434 2.425 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.573 -7.277 0.497 1.00 0.00 C ATOM 18 CZ PHE A 2 4.395 -7.260 1.866 1.00 0.00 C ATOM 0 H PHE A 2 1.672 -2.322 -0.843 1.00 0.00 H new ATOM 0 HA PHE A 2 3.863 -3.980 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.388 -4.100 -0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.299 -5.381 -1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.920 -4.983 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.940 -6.485 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.297 -6.419 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.319 -7.922 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.002 -7.891 2.499 1.00 0.00 H new ATOM 28 N ILE A 3 1.480 -4.098 -3.638 1.00 0.00 N ATOM 29 CA ILE A 3 1.180 -4.529 -4.998 1.00 0.00 C ATOM 30 C ILE A 3 2.237 -4.033 -5.978 1.00 0.00 C ATOM 31 O ILE A 3 2.854 -4.822 -6.695 1.00 0.00 O ATOM 32 CB ILE A 3 -0.203 -4.029 -5.455 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.294 -4.550 -4.517 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.477 -4.462 -6.887 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.689 -4.120 -4.914 1.00 0.00 C ATOM 0 H ILE A 3 0.748 -3.537 -3.202 1.00 0.00 H new ATOM 0 HA ILE A 3 1.179 -5.619 -4.990 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.209 -2.940 -5.419 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.251 -5.639 -4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.089 -4.200 -3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.458 -4.101 -7.195 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.286 -4.046 -7.545 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.455 -5.550 -6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.410 -4.526 -4.205 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.749 -3.032 -4.910 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.914 -4.492 -5.913 1.00 0.00 H new ATOM 47 N VAL A 4 2.443 -2.720 -6.004 1.00 0.00 N ATOM 48 CA VAL A 4 3.428 -2.118 -6.894 1.00 0.00 C ATOM 49 C VAL A 4 4.787 -2.794 -6.748 1.00 0.00 C ATOM 50 O VAL A 4 5.494 -3.011 -7.732 1.00 0.00 O ATOM 51 CB VAL A 4 3.585 -0.610 -6.620 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.605 0.002 -7.568 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.243 0.095 -6.740 1.00 0.00 C ATOM 0 H VAL A 4 1.940 -2.053 -5.419 1.00 0.00 H new ATOM 0 HA VAL A 4 3.063 -2.259 -7.911 1.00 0.00 H new ATOM 0 HB VAL A 4 3.949 -0.479 -5.601 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.702 1.067 -7.359 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.570 -0.485 -7.428 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.275 -0.137 -8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.372 1.159 -6.543 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.848 -0.043 -7.747 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.545 -0.326 -6.016 1.00 0.00 H new ATOM 63 N LYS A 5 5.146 -3.126 -5.512 1.00 0.00 N ATOM 64 CA LYS A 5 6.420 -3.780 -5.235 1.00 0.00 C ATOM 65 C LYS A 5 6.477 -5.157 -5.887 1.00 0.00 C ATOM 66 O LYS A 5 7.420 -5.472 -6.614 1.00 0.00 O ATOM 67 CB LYS A 5 6.632 -3.909 -3.725 1.00 0.00 C ATOM 68 CG LYS A 5 6.977 -2.596 -3.045 1.00 0.00 C ATOM 69 CD LYS A 5 8.347 -2.092 -3.465 1.00 0.00 C ATOM 70 CE LYS A 5 8.984 -1.237 -2.381 1.00 0.00 C ATOM 71 NZ LYS A 5 8.110 -0.097 -1.989 1.00 0.00 N ATOM 0 H LYS A 5 4.573 -2.953 -4.686 1.00 0.00 H new ATOM 0 HA LYS A 5 7.215 -3.165 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.727 -4.316 -3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.432 -4.626 -3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.223 -1.849 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.953 -2.728 -1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.995 -2.940 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.256 -1.510 -4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.190 -1.854 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.942 -0.855 -2.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.652 0.571 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.768 0.388 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.299 -0.453 -1.444 1.00 0.00 H new ATOM 85 N ARG A 6 5.463 -5.974 -5.624 1.00 0.00 N ATOM 86 CA ARG A 6 5.398 -7.318 -6.185 1.00 0.00 C ATOM 87 C ARG A 6 5.566 -7.282 -7.702 1.00 0.00 C ATOM 88 O ARG A 6 6.398 -7.996 -8.262 1.00 0.00 O ATOM 89 CB ARG A 6 4.068 -7.982 -5.824 1.00 0.00 C ATOM 90 CG ARG A 6 4.122 -8.797 -4.543 1.00 0.00 C ATOM 91 CD ARG A 6 3.366 -10.108 -4.684 1.00 0.00 C ATOM 92 NE ARG A 6 1.983 -9.900 -5.107 1.00 0.00 N ATOM 93 CZ ARG A 6 1.043 -10.835 -5.030 1.00 0.00 C ATOM 94 NH1 ARG A 6 1.334 -12.036 -4.548 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.193 -10.570 -5.434 1.00 0.00 N ATOM 0 H ARG A 6 4.674 -5.729 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 6 6.214 -7.902 -5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.303 -7.212 -5.723 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.761 -8.631 -6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.161 -9.001 -4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.697 -8.217 -3.724 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.875 -10.744 -5.409 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.378 -10.638 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 6 1.725 -8.987 -5.482 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.282 -12.244 -4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.609 -12.752 -4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.422 -9.647 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.914 -11.289 -5.374 1.00 0.00 H new ATOM 109 N PHE A 7 4.770 -6.446 -8.360 1.00 0.00 N ATOM 110 CA PHE A 7 4.829 -6.318 -9.812 1.00 0.00 C ATOM 111 C PHE A 7 6.260 -6.061 -10.277 1.00 0.00 C ATOM 112 O PHE A 7 6.799 -6.800 -11.101 1.00 0.00 O ATOM 113 CB PHE A 7 3.916 -5.184 -10.282 1.00 0.00 C ATOM 114 CG PHE A 7 3.347 -5.403 -11.654 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.470 -6.448 -11.896 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.689 -4.564 -12.703 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.944 -6.652 -13.158 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.166 -4.763 -13.966 1.00 0.00 C ATOM 119 CZ PHE A 7 2.293 -5.809 -14.195 1.00 0.00 C ATOM 0 H PHE A 7 4.077 -5.847 -7.911 1.00 0.00 H new ATOM 0 HA PHE A 7 4.486 -7.256 -10.250 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.097 -5.069 -9.572 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.477 -4.250 -10.275 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.194 -7.111 -11.089 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.372 -3.745 -12.531 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.261 -7.470 -13.333 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.440 -4.101 -14.774 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.885 -5.967 -15.182 1.00 0.00 H new ATOM 129 N LYS A 8 6.868 -5.007 -9.744 1.00 0.00 N ATOM 130 CA LYS A 8 8.236 -4.650 -10.103 1.00 0.00 C ATOM 131 C LYS A 8 9.164 -5.854 -9.973 1.00 0.00 C ATOM 132 O LYS A 8 10.102 -6.013 -10.755 1.00 0.00 O ATOM 133 CB LYS A 8 8.737 -3.509 -9.214 1.00 0.00 C ATOM 134 CG LYS A 8 8.260 -2.137 -9.660 1.00 0.00 C ATOM 135 CD LYS A 8 9.079 -1.615 -10.828 1.00 0.00 C ATOM 136 CE LYS A 8 8.196 -1.261 -12.014 1.00 0.00 C ATOM 137 NZ LYS A 8 8.945 -1.316 -13.300 1.00 0.00 N ATOM 0 H LYS A 8 6.435 -4.385 -9.062 1.00 0.00 H new ATOM 0 HA LYS A 8 8.239 -4.321 -11.142 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.406 -3.685 -8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.827 -3.520 -9.203 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.210 -2.191 -9.946 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.327 -1.438 -8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.640 -0.734 -10.515 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.808 -2.368 -11.128 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.352 -1.949 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.786 -0.261 -11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.308 -1.068 -14.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.736 -0.641 -13.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.315 -2.277 -13.445 1.00 0.00 H new ATOM 151 N ILE A 9 8.894 -6.699 -8.984 1.00 0.00 N ATOM 152 CA ILE A 9 9.704 -7.890 -8.756 1.00 0.00 C ATOM 153 C ILE A 9 9.334 -9.002 -9.732 1.00 0.00 C ATOM 154 O ILE A 9 10.179 -9.810 -10.118 1.00 0.00 O ATOM 155 CB ILE A 9 9.543 -8.412 -7.316 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.064 -7.379 -6.314 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.273 -9.736 -7.148 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.723 -7.705 -4.877 1.00 0.00 C ATOM 0 H ILE A 9 8.122 -6.582 -8.328 1.00 0.00 H new ATOM 0 HA ILE A 9 10.743 -7.601 -8.916 1.00 0.00 H new ATOM 0 HB ILE A 9 8.483 -8.576 -7.121 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.147 -7.302 -6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.651 -6.402 -6.564 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.150 -10.092 -6.125 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.860 -10.470 -7.840 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.333 -9.596 -7.358 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.124 -6.930 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.640 -7.753 -4.762 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.159 -8.667 -4.609 1.00 0.00 H new ATOM 170 N LEU A 10 8.067 -9.036 -10.128 1.00 0.00 N ATOM 171 CA LEU A 10 7.584 -10.048 -11.062 1.00 0.00 C ATOM 172 C LEU A 10 8.077 -9.762 -12.477 1.00 0.00 C ATOM 173 O LEU A 10 8.440 -10.678 -13.216 1.00 0.00 O ATOM 174 CB LEU A 10 6.056 -10.100 -11.043 1.00 0.00 C ATOM 175 CG LEU A 10 5.367 -10.080 -12.408 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.602 -11.390 -13.143 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.877 -9.815 -12.249 1.00 0.00 C ATOM 0 H LEU A 10 7.355 -8.375 -9.817 1.00 0.00 H new ATOM 0 HA LEU A 10 7.978 -11.015 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.750 -11.004 -10.517 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.691 -9.254 -10.461 1.00 0.00 H new ATOM 0 HG LEU A 10 5.798 -9.273 -13.000 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.104 -11.358 -14.112 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.672 -11.538 -13.289 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.198 -12.214 -12.555 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.403 -9.804 -13.230 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.431 -10.600 -11.639 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.729 -8.850 -11.764 1.00 0.00 H new ATOM 189 N VAL A 11 8.090 -8.486 -12.848 1.00 0.00 N ATOM 190 CA VAL A 11 8.541 -8.079 -14.173 1.00 0.00 C ATOM 191 C VAL A 11 10.063 -8.078 -14.259 1.00 0.00 C ATOM 192 O VAL A 11 10.652 -8.817 -15.048 1.00 0.00 O ATOM 193 CB VAL A 11 8.016 -6.678 -14.539 1.00 0.00 C ATOM 194 CG1 VAL A 11 8.386 -5.671 -13.462 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.556 -6.245 -15.894 1.00 0.00 C ATOM 0 H VAL A 11 7.793 -7.716 -12.249 1.00 0.00 H new ATOM 0 HA VAL A 11 8.140 -8.805 -14.881 1.00 0.00 H new ATOM 0 HB VAL A 11 6.929 -6.721 -14.603 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.007 -4.687 -13.738 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.946 -5.976 -12.512 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.471 -5.627 -13.362 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.175 -5.253 -16.137 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.645 -6.217 -15.860 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.235 -6.954 -16.657 1.00 0.00 H new TER 205 VAL A 11