USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.169 -0.001 -0.031 1.00 0.00 N ATOM 2 CA GLY A 1 1.960 -0.025 -1.248 1.00 0.00 C ATOM 3 C GLY A 1 2.797 -1.283 -1.370 1.00 0.00 C ATOM 4 O GLY A 1 3.998 -1.266 -1.100 1.00 0.00 O ATOM 0 H1 GLY A 1 0.615 0.878 0.006 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.524 -0.817 -0.020 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.800 -0.047 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.297 0.052 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.614 0.847 -1.270 1.00 0.00 H new ATOM 8 N PHE A 2 2.162 -2.377 -1.778 1.00 0.00 N ATOM 9 CA PHE A 2 2.856 -3.650 -1.933 1.00 0.00 C ATOM 10 C PHE A 2 2.680 -4.196 -3.347 1.00 0.00 C ATOM 11 O PHE A 2 3.598 -4.789 -3.913 1.00 0.00 O ATOM 12 CB PHE A 2 2.337 -4.665 -0.913 1.00 0.00 C ATOM 13 CG PHE A 2 0.841 -4.668 -0.778 1.00 0.00 C ATOM 14 CD1 PHE A 2 0.066 -5.550 -1.513 1.00 0.00 C ATOM 15 CD2 PHE A 2 0.209 -3.786 0.085 1.00 0.00 C ATOM 16 CE1 PHE A 2 -1.310 -5.555 -1.390 1.00 0.00 C ATOM 17 CE2 PHE A 2 -1.167 -3.787 0.212 1.00 0.00 C ATOM 18 CZ PHE A 2 -1.928 -4.671 -0.527 1.00 0.00 C ATOM 0 H PHE A 2 1.169 -2.407 -2.007 1.00 0.00 H new ATOM 0 HA PHE A 2 3.918 -3.481 -1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.670 -5.662 -1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.781 -4.451 0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.543 -6.242 -2.191 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.798 -3.091 0.664 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.902 -6.249 -1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.647 -3.096 0.889 1.00 0.00 H new ATOM 0 HZ PHE A 2 -3.004 -4.671 -0.431 1.00 0.00 H new ATOM 28 N ILE A 3 1.494 -3.993 -3.910 1.00 0.00 N ATOM 29 CA ILE A 3 1.197 -4.464 -5.257 1.00 0.00 C ATOM 30 C ILE A 3 2.249 -3.986 -6.251 1.00 0.00 C ATOM 31 O ILE A 3 2.872 -4.789 -6.946 1.00 0.00 O ATOM 32 CB ILE A 3 -0.191 -3.989 -5.727 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.275 -4.480 -4.766 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.467 -4.478 -7.141 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.671 -4.055 -5.162 1.00 0.00 C ATOM 0 H ILE A 3 0.723 -3.505 -3.454 1.00 0.00 H new ATOM 0 HA ILE A 3 1.205 -5.553 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.204 -2.899 -5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.237 -5.568 -4.713 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.060 -4.104 -3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.451 -4.134 -7.459 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.291 -4.083 -7.817 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.439 -5.567 -7.161 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.388 -4.438 -4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.727 -2.967 -5.187 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.906 -4.453 -6.149 1.00 0.00 H new ATOM 47 N VAL A 4 2.445 -2.673 -6.312 1.00 0.00 N ATOM 48 CA VAL A 4 3.424 -2.086 -7.219 1.00 0.00 C ATOM 49 C VAL A 4 4.794 -2.730 -7.038 1.00 0.00 C ATOM 50 O VAL A 4 5.512 -2.972 -8.009 1.00 0.00 O ATOM 51 CB VAL A 4 3.551 -0.567 -7.002 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.509 0.039 -8.016 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.185 0.098 -7.084 1.00 0.00 C ATOM 0 H VAL A 4 1.938 -1.995 -5.743 1.00 0.00 H new ATOM 0 HA VAL A 4 3.068 -2.272 -8.232 1.00 0.00 H new ATOM 0 HB VAL A 4 3.956 -0.392 -6.005 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.586 1.113 -7.847 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.493 -0.417 -7.905 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.136 -0.144 -9.024 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.293 1.171 -6.928 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.750 -0.084 -8.067 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.532 -0.316 -6.316 1.00 0.00 H new ATOM 63 N LYS A 5 5.152 -3.007 -5.789 1.00 0.00 N ATOM 64 CA LYS A 5 6.436 -3.625 -5.479 1.00 0.00 C ATOM 65 C LYS A 5 6.515 -5.034 -6.058 1.00 0.00 C ATOM 66 O LYS A 5 7.438 -5.357 -6.806 1.00 0.00 O ATOM 67 CB LYS A 5 6.651 -3.671 -3.965 1.00 0.00 C ATOM 68 CG LYS A 5 7.857 -2.876 -3.497 1.00 0.00 C ATOM 69 CD LYS A 5 7.586 -2.178 -2.175 1.00 0.00 C ATOM 70 CE LYS A 5 8.174 -0.775 -2.154 1.00 0.00 C ATOM 71 NZ LYS A 5 9.624 -0.787 -1.814 1.00 0.00 N ATOM 0 H LYS A 5 4.570 -2.813 -4.974 1.00 0.00 H new ATOM 0 HA LYS A 5 7.221 -3.020 -5.933 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.759 -3.289 -3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.768 -4.709 -3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.713 -3.542 -3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.122 -2.136 -4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.511 -2.126 -2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.010 -2.764 -1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.033 -0.307 -3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.636 -0.166 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.988 0.187 -1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.756 -1.210 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.142 -1.347 -2.521 1.00 0.00 H new ATOM 85 N ARG A 6 5.542 -5.868 -5.708 1.00 0.00 N ATOM 86 CA ARG A 6 5.502 -7.243 -6.193 1.00 0.00 C ATOM 87 C ARG A 6 5.593 -7.285 -7.715 1.00 0.00 C ATOM 88 O ARG A 6 6.405 -8.019 -8.279 1.00 0.00 O ATOM 89 CB ARG A 6 4.217 -7.932 -5.729 1.00 0.00 C ATOM 90 CG ARG A 6 4.200 -8.252 -4.243 1.00 0.00 C ATOM 91 CD ARG A 6 4.964 -9.531 -3.939 1.00 0.00 C ATOM 92 NE ARG A 6 6.169 -9.275 -3.156 1.00 0.00 N ATOM 93 CZ ARG A 6 6.836 -10.221 -2.503 1.00 0.00 C ATOM 94 NH1 ARG A 6 6.416 -11.478 -2.540 1.00 0.00 N ATOM 95 NH2 ARG A 6 7.925 -9.910 -1.812 1.00 0.00 N ATOM 0 H ARG A 6 4.770 -5.616 -5.090 1.00 0.00 H new ATOM 0 HA ARG A 6 6.360 -7.773 -5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.366 -7.292 -5.964 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.086 -8.856 -6.293 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.639 -7.424 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.169 -8.353 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.317 -10.219 -3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.236 -10.022 -4.874 1.00 0.00 H new ATOM 0 HE ARG A 6 6.518 -8.318 -3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.579 -11.721 -3.070 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.930 -12.202 -2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.251 -8.944 -1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.436 -10.637 -1.311 1.00 0.00 H new ATOM 109 N PHE A 7 4.755 -6.492 -8.375 1.00 0.00 N ATOM 110 CA PHE A 7 4.741 -6.440 -9.833 1.00 0.00 C ATOM 111 C PHE A 7 6.144 -6.201 -10.383 1.00 0.00 C ATOM 112 O PHE A 7 6.659 -6.996 -11.169 1.00 0.00 O ATOM 113 CB PHE A 7 3.797 -5.336 -10.315 1.00 0.00 C ATOM 114 CG PHE A 7 3.157 -5.631 -11.641 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.085 -6.504 -11.729 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.629 -5.037 -12.800 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.494 -6.778 -12.949 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.042 -5.306 -14.022 1.00 0.00 C ATOM 119 CZ PHE A 7 1.974 -6.179 -14.097 1.00 0.00 C ATOM 0 H PHE A 7 4.077 -5.877 -7.924 1.00 0.00 H new ATOM 0 HA PHE A 7 4.385 -7.401 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.016 -5.185 -9.569 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.352 -4.401 -10.389 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.706 -6.976 -10.835 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.465 -4.356 -12.748 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.658 -7.460 -13.004 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.418 -4.834 -14.918 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.515 -6.393 -15.051 1.00 0.00 H new ATOM 129 N LYS A 8 6.757 -5.099 -9.964 1.00 0.00 N ATOM 130 CA LYS A 8 8.101 -4.753 -10.412 1.00 0.00 C ATOM 131 C LYS A 8 9.055 -5.929 -10.229 1.00 0.00 C ATOM 132 O LYS A 8 9.963 -6.134 -11.035 1.00 0.00 O ATOM 133 CB LYS A 8 8.620 -3.537 -9.642 1.00 0.00 C ATOM 134 CG LYS A 8 8.166 -2.209 -10.224 1.00 0.00 C ATOM 135 CD LYS A 8 8.827 -1.036 -9.520 1.00 0.00 C ATOM 136 CE LYS A 8 8.448 0.287 -10.166 1.00 0.00 C ATOM 137 NZ LYS A 8 9.487 1.331 -9.944 1.00 0.00 N ATOM 0 H LYS A 8 6.344 -4.430 -9.314 1.00 0.00 H new ATOM 0 HA LYS A 8 8.052 -4.509 -11.473 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.286 -3.603 -8.607 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.710 -3.564 -9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.403 -2.177 -11.287 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.083 -2.124 -10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.532 -1.027 -8.471 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.910 -1.158 -9.546 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.304 0.140 -11.236 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.496 0.630 -9.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.191 2.218 -10.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.607 1.490 -8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.389 1.015 -10.354 1.00 0.00 H new ATOM 151 N ILE A 9 8.842 -6.698 -9.167 1.00 0.00 N ATOM 152 CA ILE A 9 9.682 -7.855 -8.881 1.00 0.00 C ATOM 153 C ILE A 9 9.356 -9.015 -9.815 1.00 0.00 C ATOM 154 O ILE A 9 10.246 -9.750 -10.245 1.00 0.00 O ATOM 155 CB ILE A 9 9.519 -8.322 -7.423 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.910 -7.201 -6.458 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.359 -9.565 -7.168 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.300 -7.348 -5.082 1.00 0.00 C ATOM 0 H ILE A 9 8.095 -6.541 -8.490 1.00 0.00 H new ATOM 0 HA ILE A 9 10.714 -7.543 -9.040 1.00 0.00 H new ATOM 0 HB ILE A 9 8.472 -8.573 -7.253 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.996 -7.175 -6.364 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.604 -6.245 -6.882 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.233 -9.883 -6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.037 -10.365 -7.835 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.409 -9.339 -7.353 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.620 -6.519 -4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.213 -7.343 -5.163 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.626 -8.288 -4.638 1.00 0.00 H new ATOM 170 N LEU A 10 8.074 -9.174 -10.126 1.00 0.00 N ATOM 171 CA LEU A 10 7.629 -10.245 -11.012 1.00 0.00 C ATOM 172 C LEU A 10 8.175 -10.048 -12.422 1.00 0.00 C ATOM 173 O LEU A 10 8.391 -11.012 -13.156 1.00 0.00 O ATOM 174 CB LEU A 10 6.101 -10.301 -11.048 1.00 0.00 C ATOM 175 CG LEU A 10 5.437 -9.725 -12.300 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.399 -10.764 -13.409 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.034 -9.232 -11.980 1.00 0.00 C ATOM 0 H LEU A 10 7.325 -8.576 -9.778 1.00 0.00 H new ATOM 0 HA LEU A 10 8.013 -11.188 -10.623 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.793 -11.341 -10.944 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.717 -9.766 -10.179 1.00 0.00 H new ATOM 0 HG LEU A 10 6.029 -8.877 -12.645 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.923 -10.337 -14.292 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.416 -11.069 -13.657 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.831 -11.632 -13.075 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.577 -8.826 -12.882 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.432 -10.062 -11.610 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.087 -8.454 -11.218 1.00 0.00 H new ATOM 189 N VAL A 11 8.400 -8.791 -12.794 1.00 0.00 N ATOM 190 CA VAL A 11 8.925 -8.468 -14.115 1.00 0.00 C ATOM 191 C VAL A 11 10.404 -8.105 -14.045 1.00 0.00 C ATOM 192 O VAL A 11 11.091 -8.440 -13.080 1.00 0.00 O ATOM 193 CB VAL A 11 8.151 -7.300 -14.756 1.00 0.00 C ATOM 194 CG1 VAL A 11 8.032 -6.139 -13.781 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.826 -6.858 -16.046 1.00 0.00 C ATOM 0 H VAL A 11 8.227 -7.981 -12.199 1.00 0.00 H new ATOM 0 HA VAL A 11 8.801 -9.358 -14.731 1.00 0.00 H new ATOM 0 HB VAL A 11 7.145 -7.643 -14.999 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.482 -5.324 -14.251 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.500 -6.467 -12.888 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.028 -5.793 -13.504 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.266 -6.032 -16.485 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.844 -6.532 -15.831 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.852 -7.692 -16.747 1.00 0.00 H new TER 205 VAL A 11