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 1.000 -2.968 -4.534 1.00 0.00 N ATOM 29 CA ILE A 3 0.689 -3.777 -5.707 1.00 0.00 C ATOM 30 C ILE A 3 1.697 -3.535 -6.825 1.00 0.00 C ATOM 31 O ILE A 3 2.377 -4.459 -7.273 1.00 0.00 O ATOM 32 CB ILE A 3 -0.727 -3.480 -6.236 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.768 -3.748 -5.147 1.00 0.00 C ATOM 34 CG2 ILE A 3 -1.018 -4.319 -7.471 1.00 0.00 C ATOM 35 CD1 ILE A 3 -3.189 -3.477 -5.590 1.00 0.00 C ATOM 0 HA ILE A 3 0.741 -4.820 -5.394 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.781 -2.428 -6.514 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.688 -4.787 -4.827 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.542 -3.128 -4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.022 -4.098 -7.833 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.292 -4.085 -8.249 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.949 -5.377 -7.217 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.873 -3.688 -4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.286 -2.432 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.434 -4.116 -6.439 1.00 0.00 H new ATOM 47 N VAL A 4 1.791 -2.286 -7.270 1.00 0.00 N ATOM 48 CA VAL A 4 2.719 -1.921 -8.333 1.00 0.00 C ATOM 49 C VAL A 4 4.142 -2.353 -7.994 1.00 0.00 C ATOM 50 O VAL A 4 4.903 -2.766 -8.868 1.00 0.00 O ATOM 51 CB VAL A 4 2.704 -0.404 -8.596 1.00 0.00 C ATOM 52 CG1 VAL A 4 3.682 -0.043 -9.704 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.298 0.062 -8.942 1.00 0.00 C ATOM 0 H VAL A 4 1.235 -1.510 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 4 2.389 -2.441 -9.232 1.00 0.00 H new ATOM 0 HB VAL A 4 3.019 0.108 -7.687 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.657 1.033 -9.875 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.689 -0.340 -9.412 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.402 -0.563 -10.620 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.306 1.137 -9.125 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.953 -0.456 -9.837 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.627 -0.160 -8.113 1.00 0.00 H new ATOM 63 N LYS A 5 4.494 -2.254 -6.716 1.00 0.00 N ATOM 64 CA LYS A 5 5.825 -2.636 -6.258 1.00 0.00 C ATOM 65 C LYS A 5 6.065 -4.128 -6.466 1.00 0.00 C ATOM 66 O LYS A 5 7.050 -4.527 -7.088 1.00 0.00 O ATOM 67 CB LYS A 5 5.999 -2.282 -4.779 1.00 0.00 C ATOM 68 CG LYS A 5 6.606 -0.909 -4.550 1.00 0.00 C ATOM 69 CD LYS A 5 8.057 -0.859 -4.999 1.00 0.00 C ATOM 70 CE LYS A 5 8.947 -0.227 -3.939 1.00 0.00 C ATOM 71 NZ LYS A 5 10.066 0.546 -4.544 1.00 0.00 N ATOM 0 H LYS A 5 3.876 -1.913 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 5 6.557 -2.083 -6.847 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.028 -2.327 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.632 -3.033 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.030 -0.160 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.542 -0.654 -3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.407 -1.868 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.133 -0.290 -5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.350 0.432 -3.309 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.351 -1.006 -3.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.649 0.961 -3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.651 -0.088 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.680 1.306 -5.141 1.00 0.00 H new ATOM 85 N ARG A 6 5.158 -4.947 -5.943 1.00 0.00 N ATOM 86 CA ARG A 6 5.272 -6.395 -6.072 1.00 0.00 C ATOM 87 C ARG A 6 5.439 -6.799 -7.534 1.00 0.00 C ATOM 88 O ARG A 6 6.340 -7.565 -7.878 1.00 0.00 O ATOM 89 CB ARG A 6 4.039 -7.079 -5.481 1.00 0.00 C ATOM 90 CG ARG A 6 3.933 -6.945 -3.970 1.00 0.00 C ATOM 91 CD ARG A 6 5.143 -7.545 -3.272 1.00 0.00 C ATOM 92 NE ARG A 6 4.953 -7.633 -1.826 1.00 0.00 N ATOM 93 CZ ARG A 6 5.914 -7.981 -0.978 1.00 0.00 C ATOM 94 NH1 ARG A 6 7.127 -8.271 -1.429 1.00 0.00 N ATOM 95 NH2 ARG A 6 5.664 -8.039 0.323 1.00 0.00 N ATOM 0 H ARG A 6 4.337 -4.633 -5.426 1.00 0.00 H new ATOM 0 HA ARG A 6 6.156 -6.715 -5.521 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.145 -6.655 -5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.060 -8.137 -5.743 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.842 -5.892 -3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.027 -7.442 -3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.337 -8.540 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.023 -6.938 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 6 4.031 -7.415 -1.447 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.323 -8.227 -2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.864 -8.538 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.732 -7.816 0.674 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.403 -8.306 0.973 1.00 0.00 H new ATOM 109 N PHE A 7 4.566 -6.279 -8.390 1.00 0.00 N ATOM 110 CA PHE A 7 4.615 -6.587 -9.814 1.00 0.00 C ATOM 111 C PHE A 7 6.016 -6.352 -10.373 1.00 0.00 C ATOM 112 O PHE A 7 6.638 -7.261 -10.923 1.00 0.00 O ATOM 113 CB PHE A 7 3.600 -5.733 -10.578 1.00 0.00 C ATOM 114 CG PHE A 7 3.054 -6.406 -11.804 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.075 -7.382 -11.698 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.519 -6.063 -13.064 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.570 -8.002 -12.825 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.017 -6.680 -14.194 1.00 0.00 C ATOM 119 CZ PHE A 7 2.043 -7.652 -14.075 1.00 0.00 C ATOM 0 H PHE A 7 3.816 -5.642 -8.122 1.00 0.00 H new ATOM 0 HA PHE A 7 4.363 -7.640 -9.941 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.774 -5.482 -9.912 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.072 -4.794 -10.868 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.703 -7.661 -10.723 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.282 -5.305 -13.164 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.806 -8.759 -12.729 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.386 -6.402 -15.170 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.652 -8.137 -14.957 1.00 0.00 H new ATOM 129 N LYS A 8 6.506 -5.126 -10.228 1.00 0.00 N ATOM 130 CA LYS A 8 7.833 -4.769 -10.717 1.00 0.00 C ATOM 131 C LYS A 8 8.879 -5.764 -10.225 1.00 0.00 C ATOM 132 O LYS A 8 9.834 -6.078 -10.937 1.00 0.00 O ATOM 133 CB LYS A 8 8.204 -3.356 -10.261 1.00 0.00 C ATOM 134 CG LYS A 8 7.639 -2.263 -11.152 1.00 0.00 C ATOM 135 CD LYS A 8 8.631 -1.851 -12.226 1.00 0.00 C ATOM 136 CE LYS A 8 9.093 -0.414 -12.038 1.00 0.00 C ATOM 137 NZ LYS A 8 10.357 -0.136 -12.775 1.00 0.00 N ATOM 0 H LYS A 8 6.004 -4.362 -9.776 1.00 0.00 H new ATOM 0 HA LYS A 8 7.812 -4.799 -11.806 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.845 -3.205 -9.243 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.290 -3.265 -10.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.719 -2.613 -11.620 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.378 -1.396 -10.545 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.493 -2.517 -12.201 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.172 -1.961 -13.208 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.314 0.266 -12.384 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.241 -0.216 -10.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.638 0.853 -12.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.107 -0.767 -12.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.210 -0.300 -13.791 1.00 0.00 H new ATOM 151 N ILE A 9 8.693 -6.258 -9.006 1.00 0.00 N ATOM 152 CA ILE A 9 9.619 -7.219 -8.421 1.00 0.00 C ATOM 153 C ILE A 9 9.446 -8.600 -9.045 1.00 0.00 C ATOM 154 O ILE A 9 10.420 -9.323 -9.260 1.00 0.00 O ATOM 155 CB ILE A 9 9.429 -7.330 -6.897 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.673 -5.974 -6.231 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.362 -8.384 -6.321 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.006 -5.836 -4.880 1.00 0.00 C ATOM 0 H ILE A 9 7.909 -6.008 -8.404 1.00 0.00 H new ATOM 0 HA ILE A 9 10.625 -6.852 -8.628 1.00 0.00 H new ATOM 0 HB ILE A 9 8.402 -7.634 -6.696 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.746 -5.823 -6.114 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.310 -5.184 -6.889 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.215 -8.450 -5.243 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.145 -9.350 -6.777 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.396 -8.108 -6.530 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.221 -4.851 -4.467 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.928 -5.955 -4.992 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.387 -6.603 -4.206 1.00 0.00 H new ATOM 170 N LEU A 10 8.201 -8.959 -9.336 1.00 0.00 N ATOM 171 CA LEU A 10 7.898 -10.253 -9.938 1.00 0.00 C ATOM 172 C LEU A 10 8.491 -10.352 -11.340 1.00 0.00 C ATOM 173 O LEU A 10 8.826 -11.441 -11.808 1.00 0.00 O ATOM 174 CB LEU A 10 6.385 -10.470 -9.995 1.00 0.00 C ATOM 175 CG LEU A 10 5.732 -10.290 -11.366 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.844 -11.569 -12.182 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.275 -9.878 -11.213 1.00 0.00 C ATOM 0 H LEU A 10 7.384 -8.372 -9.165 1.00 0.00 H new ATOM 0 HA LEU A 10 8.346 -11.029 -9.318 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.169 -11.478 -9.642 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.913 -9.780 -9.296 1.00 0.00 H new ATOM 0 HG LEU A 10 6.259 -9.497 -11.897 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.374 -11.422 -13.154 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.895 -11.821 -12.321 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.343 -12.381 -11.656 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.826 -9.754 -12.199 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.735 -10.648 -10.662 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.219 -8.936 -10.668 1.00 0.00 H new ATOM 189 N VAL A 11 8.619 -9.209 -12.006 1.00 0.00 N ATOM 190 CA VAL A 11 9.175 -9.166 -13.353 1.00 0.00 C ATOM 191 C VAL A 11 10.670 -8.869 -13.322 1.00 0.00 C ATOM 192 O VAL A 11 11.282 -8.605 -14.357 1.00 0.00 O ATOM 193 CB VAL A 11 8.469 -8.105 -14.218 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.990 -8.428 -14.359 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.666 -6.718 -13.624 1.00 0.00 C ATOM 0 H VAL A 11 8.345 -8.300 -11.634 1.00 0.00 H new ATOM 0 HA VAL A 11 9.013 -10.150 -13.794 1.00 0.00 H new ATOM 0 HB VAL A 11 8.915 -8.117 -15.213 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.508 -7.667 -14.973 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.874 -9.403 -14.832 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.526 -8.445 -13.373 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.161 -5.980 -14.247 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.248 -6.690 -12.618 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.731 -6.489 -13.581 1.00 0.00 H new