USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 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 28 N ILE A 3 1.644 -3.971 -3.792 1.00 0.00 N ATOM 29 CA ILE A 3 1.436 -4.415 -5.165 1.00 0.00 C ATOM 30 C ILE A 3 2.556 -3.924 -6.077 1.00 0.00 C ATOM 31 O ILE A 3 3.194 -4.713 -6.775 1.00 0.00 O ATOM 32 CB ILE A 3 0.086 -3.922 -5.717 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.062 -4.420 -4.838 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.100 -4.387 -7.154 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.427 -3.978 -5.318 1.00 0.00 C ATOM 0 HA ILE A 3 1.436 -5.505 -5.148 1.00 0.00 H new ATOM 0 HB ILE A 3 0.081 -2.832 -5.704 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.034 -5.509 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.911 -4.062 -3.820 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.059 -4.031 -7.530 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.704 -3.988 -7.773 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.078 -5.476 -7.190 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.192 -4.368 -4.647 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.474 -2.889 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.599 -4.358 -6.325 1.00 0.00 H new ATOM 47 N VAL A 4 2.791 -2.616 -6.065 1.00 0.00 N ATOM 48 CA VAL A 4 3.836 -2.019 -6.888 1.00 0.00 C ATOM 49 C VAL A 4 5.170 -2.729 -6.683 1.00 0.00 C ATOM 50 O VAL A 4 5.971 -2.849 -7.610 1.00 0.00 O ATOM 51 CB VAL A 4 4.011 -0.521 -6.574 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.077 0.091 -7.470 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.688 0.213 -6.729 1.00 0.00 C ATOM 0 H VAL A 4 2.272 -1.949 -5.494 1.00 0.00 H new ATOM 0 HA VAL A 4 3.524 -2.131 -7.926 1.00 0.00 H new ATOM 0 HB VAL A 4 4.338 -0.420 -5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.187 1.149 -7.234 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.027 -0.418 -7.305 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.782 -0.019 -8.514 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.830 1.270 -6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.330 0.105 -7.753 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.955 -0.209 -6.042 1.00 0.00 H new ATOM 63 N LYS A 5 5.402 -3.200 -5.462 1.00 0.00 N ATOM 64 CA LYS A 5 6.638 -3.900 -5.134 1.00 0.00 C ATOM 65 C LYS A 5 6.681 -5.270 -5.804 1.00 0.00 C ATOM 66 O LYS A 5 7.573 -5.552 -6.603 1.00 0.00 O ATOM 67 CB LYS A 5 6.771 -4.058 -3.618 1.00 0.00 C ATOM 68 CG LYS A 5 7.674 -5.207 -3.203 1.00 0.00 C ATOM 69 CD LYS A 5 9.067 -5.063 -3.792 1.00 0.00 C ATOM 70 CE LYS A 5 9.738 -3.780 -3.328 1.00 0.00 C ATOM 71 NZ LYS A 5 11.165 -3.716 -3.750 1.00 0.00 N ATOM 0 H LYS A 5 4.750 -3.109 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 5 7.473 -3.306 -5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.160 -3.131 -3.197 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.781 -4.212 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.740 -5.244 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.236 -6.151 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.676 -5.919 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.006 -5.070 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.201 -2.922 -3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.677 -3.711 -2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.587 -2.827 -3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.684 -4.520 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.222 -3.756 -4.788 1.00 0.00 H new ATOM 85 N ARG A 6 5.711 -6.116 -5.473 1.00 0.00 N ATOM 86 CA ARG A 6 5.639 -7.456 -6.043 1.00 0.00 C ATOM 87 C ARG A 6 5.621 -7.398 -7.568 1.00 0.00 C ATOM 88 O ARG A 6 6.274 -8.199 -8.238 1.00 0.00 O ATOM 89 CB ARG A 6 4.392 -8.183 -5.535 1.00 0.00 C ATOM 90 CG ARG A 6 4.560 -8.786 -4.150 1.00 0.00 C ATOM 91 CD ARG A 6 4.350 -10.292 -4.168 1.00 0.00 C ATOM 92 NE ARG A 6 3.007 -10.652 -4.614 1.00 0.00 N ATOM 93 CZ ARG A 6 2.466 -11.850 -4.423 1.00 0.00 C ATOM 94 NH1 ARG A 6 3.150 -12.798 -3.798 1.00 0.00 N ATOM 95 NH2 ARG A 6 1.238 -12.101 -4.858 1.00 0.00 N ATOM 0 H ARG A 6 4.964 -5.897 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 6 6.526 -8.006 -5.728 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.556 -7.484 -5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.132 -8.975 -6.238 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.558 -8.561 -3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.849 -8.327 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.086 -10.753 -4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.520 -10.694 -3.169 1.00 0.00 H new ATOM 0 HE ARG A 6 2.454 -9.945 -5.099 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.094 -12.608 -3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.732 -13.717 -3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.709 -11.374 -5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.823 -13.021 -4.711 1.00 0.00 H new ATOM 109 N PHE A 7 4.869 -6.446 -8.110 1.00 0.00 N ATOM 110 CA PHE A 7 4.765 -6.284 -9.555 1.00 0.00 C ATOM 111 C PHE A 7 6.141 -6.068 -10.179 1.00 0.00 C ATOM 112 O PHE A 7 6.557 -6.813 -11.066 1.00 0.00 O ATOM 113 CB PHE A 7 3.848 -5.106 -9.893 1.00 0.00 C ATOM 114 CG PHE A 7 3.109 -5.275 -11.190 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.201 -6.307 -11.356 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.324 -4.400 -12.243 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.519 -6.464 -12.548 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.645 -4.553 -13.437 1.00 0.00 C ATOM 119 CZ PHE A 7 1.742 -5.587 -13.590 1.00 0.00 C ATOM 0 H PHE A 7 4.323 -5.775 -7.570 1.00 0.00 H new ATOM 0 HA PHE A 7 4.338 -7.198 -9.968 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.126 -4.975 -9.087 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.443 -4.194 -9.939 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.024 -6.997 -10.545 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.029 -3.590 -12.129 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.812 -7.272 -12.664 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.820 -3.864 -14.250 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.212 -5.709 -14.523 1.00 0.00 H new ATOM 129 N LYS A 8 6.842 -5.041 -9.709 1.00 0.00 N ATOM 130 CA LYS A 8 8.171 -4.725 -10.218 1.00 0.00 C ATOM 131 C LYS A 8 9.070 -5.957 -10.196 1.00 0.00 C ATOM 132 O LYS A 8 9.762 -6.250 -11.171 1.00 0.00 O ATOM 133 CB LYS A 8 8.803 -3.604 -9.390 1.00 0.00 C ATOM 134 CG LYS A 8 8.379 -2.212 -9.826 1.00 0.00 C ATOM 135 CD LYS A 8 9.209 -1.718 -10.999 1.00 0.00 C ATOM 136 CE LYS A 8 8.607 -0.467 -11.619 1.00 0.00 C ATOM 137 NZ LYS A 8 9.582 0.243 -12.494 1.00 0.00 N ATOM 0 H LYS A 8 6.511 -4.413 -8.976 1.00 0.00 H new ATOM 0 HA LYS A 8 8.067 -4.392 -11.251 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.538 -3.744 -8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.888 -3.682 -9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.325 -2.222 -10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.482 -1.521 -8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.225 -1.507 -10.664 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.278 -2.502 -11.753 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.727 -0.738 -12.202 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.272 0.205 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.134 1.090 -12.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.411 0.524 -11.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.883 -0.389 -13.263 1.00 0.00 H new ATOM 151 N ILE A 9 9.053 -6.676 -9.078 1.00 0.00 N ATOM 152 CA ILE A 9 9.864 -7.878 -8.931 1.00 0.00 C ATOM 153 C ILE A 9 9.379 -8.986 -9.860 1.00 0.00 C ATOM 154 O ILE A 9 10.169 -9.803 -10.335 1.00 0.00 O ATOM 155 CB ILE A 9 9.847 -8.394 -7.480 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.546 -7.398 -6.553 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.512 -9.760 -7.397 1.00 0.00 C ATOM 158 CD1 ILE A 9 10.513 -7.804 -5.096 1.00 0.00 C ATOM 0 H ILE A 9 8.487 -6.447 -8.261 1.00 0.00 H new ATOM 0 HA ILE A 9 10.885 -7.605 -9.199 1.00 0.00 H new ATOM 0 HB ILE A 9 8.811 -8.495 -7.158 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.584 -7.287 -6.868 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.075 -6.421 -6.661 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.493 -10.112 -6.366 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.975 -10.465 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.546 -9.683 -7.735 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.027 -7.052 -4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.478 -7.887 -4.765 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.010 -8.766 -4.975 1.00 0.00 H new ATOM 170 N LEU A 10 8.076 -9.008 -10.115 1.00 0.00 N ATOM 171 CA LEU A 10 7.484 -10.015 -10.989 1.00 0.00 C ATOM 172 C LEU A 10 7.838 -9.745 -12.448 1.00 0.00 C ATOM 173 O LEU A 10 8.082 -10.673 -13.220 1.00 0.00 O ATOM 174 CB LEU A 10 5.964 -10.038 -10.817 1.00 0.00 C ATOM 175 CG LEU A 10 5.142 -10.023 -12.106 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.286 -11.344 -12.846 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.679 -9.736 -11.802 1.00 0.00 C ATOM 0 H LEU A 10 7.409 -8.340 -9.729 1.00 0.00 H new ATOM 0 HA LEU A 10 7.890 -10.987 -10.710 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.696 -10.929 -10.249 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.674 -9.177 -10.215 1.00 0.00 H new ATOM 0 HG LEU A 10 5.522 -9.228 -12.748 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.694 -11.315 -13.761 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.334 -11.508 -13.097 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.933 -12.157 -12.211 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.109 -9.729 -12.731 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.286 -10.509 -11.141 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.592 -8.764 -11.316 1.00 0.00 H new ATOM 189 N VAL A 11 7.865 -8.469 -12.819 1.00 0.00 N ATOM 190 CA VAL A 11 8.192 -8.077 -14.185 1.00 0.00 C ATOM 191 C VAL A 11 9.702 -8.014 -14.391 1.00 0.00 C ATOM 192 O VAL A 11 10.345 -9.029 -14.658 1.00 0.00 O ATOM 193 CB VAL A 11 7.580 -6.709 -14.538 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.063 -6.759 -14.432 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.149 -5.622 -13.638 1.00 0.00 C ATOM 0 H VAL A 11 7.664 -7.689 -12.193 1.00 0.00 H new ATOM 0 HA VAL A 11 7.769 -8.836 -14.843 1.00 0.00 H new ATOM 0 HB VAL A 11 7.841 -6.469 -15.569 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.648 -5.783 -14.685 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.675 -7.508 -15.122 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.778 -7.021 -13.413 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.705 -4.662 -13.902 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.920 -5.854 -12.598 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.230 -5.570 -13.769 1.00 0.00 H new