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 1.263 -4.238 -4.200 1.00 0.00 N ATOM 29 CA ILE A 3 1.159 -4.730 -5.568 1.00 0.00 C ATOM 30 C ILE A 3 2.224 -4.102 -6.461 1.00 0.00 C ATOM 31 O ILE A 3 2.730 -4.740 -7.384 1.00 0.00 O ATOM 32 CB ILE A 3 -0.231 -4.441 -6.166 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.317 -5.146 -5.351 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.283 -4.880 -7.622 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.576 -4.325 -5.184 1.00 0.00 C ATOM 0 HA ILE A 3 1.312 -5.808 -5.528 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.412 -3.367 -6.125 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.570 -6.089 -5.836 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.919 -5.391 -4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.271 -4.669 -8.030 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.469 -4.336 -8.193 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.084 -5.950 -7.687 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.302 -4.887 -4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.337 -3.393 -4.671 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.998 -4.102 -6.164 1.00 0.00 H new ATOM 47 N VAL A 4 2.562 -2.848 -6.178 1.00 0.00 N ATOM 48 CA VAL A 4 3.570 -2.135 -6.953 1.00 0.00 C ATOM 49 C VAL A 4 4.925 -2.828 -6.863 1.00 0.00 C ATOM 50 O VAL A 4 5.493 -3.238 -7.876 1.00 0.00 O ATOM 51 CB VAL A 4 3.718 -0.678 -6.474 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.794 0.040 -7.275 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.389 0.054 -6.576 1.00 0.00 C ATOM 0 H VAL A 4 2.152 -2.305 -5.418 1.00 0.00 H new ATOM 0 HA VAL A 4 3.233 -2.137 -7.990 1.00 0.00 H new ATOM 0 HB VAL A 4 4.022 -0.687 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.885 1.068 -6.923 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.747 -0.473 -7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.522 0.041 -8.331 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.512 1.081 -6.234 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.053 0.055 -7.613 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.648 -0.449 -5.955 1.00 0.00 H new ATOM 63 N LYS A 5 5.438 -2.956 -5.645 1.00 0.00 N ATOM 64 CA LYS A 5 6.726 -3.601 -5.421 1.00 0.00 C ATOM 65 C LYS A 5 6.701 -5.048 -5.903 1.00 0.00 C ATOM 66 O LYS A 5 7.711 -5.573 -6.373 1.00 0.00 O ATOM 67 CB LYS A 5 7.092 -3.554 -3.935 1.00 0.00 C ATOM 68 CG LYS A 5 6.401 -4.622 -3.105 1.00 0.00 C ATOM 69 CD LYS A 5 6.789 -4.525 -1.639 1.00 0.00 C ATOM 70 CE LYS A 5 5.606 -4.822 -0.729 1.00 0.00 C ATOM 71 NZ LYS A 5 5.987 -5.712 0.403 1.00 0.00 N ATOM 0 H LYS A 5 4.981 -2.621 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 5 7.480 -3.059 -5.992 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.171 -3.667 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.834 -2.573 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.320 -4.519 -3.204 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.664 -5.608 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.597 -5.226 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.170 -3.526 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.206 -3.887 -0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.811 -5.291 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.154 -5.891 1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.346 -6.614 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.728 -5.253 0.971 1.00 0.00 H new ATOM 85 N ARG A 6 5.542 -5.687 -5.785 1.00 0.00 N ATOM 86 CA ARG A 6 5.386 -7.073 -6.210 1.00 0.00 C ATOM 87 C ARG A 6 5.468 -7.188 -7.729 1.00 0.00 C ATOM 88 O ARG A 6 6.213 -8.013 -8.260 1.00 0.00 O ATOM 89 CB ARG A 6 4.050 -7.632 -5.717 1.00 0.00 C ATOM 90 CG ARG A 6 4.140 -8.316 -4.363 1.00 0.00 C ATOM 91 CD ARG A 6 3.942 -9.819 -4.484 1.00 0.00 C ATOM 92 NE ARG A 6 2.645 -10.156 -5.065 1.00 0.00 N ATOM 93 CZ ARG A 6 2.110 -11.371 -5.016 1.00 0.00 C ATOM 94 NH1 ARG A 6 2.758 -12.360 -4.415 1.00 0.00 N ATOM 95 NH2 ARG A 6 0.925 -11.599 -5.567 1.00 0.00 N ATOM 0 H ARG A 6 4.697 -5.267 -5.398 1.00 0.00 H new ATOM 0 HA ARG A 6 6.199 -7.654 -5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.326 -6.820 -5.657 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.671 -8.344 -6.450 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.112 -8.111 -3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.386 -7.901 -3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.736 -10.241 -5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.027 -10.276 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 6 2.121 -9.417 -5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.669 -12.188 -3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.345 -13.292 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.423 -10.841 -6.029 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.516 -12.533 -5.528 1.00 0.00 H new ATOM 109 N PHE A 7 4.699 -6.356 -8.423 1.00 0.00 N ATOM 110 CA PHE A 7 4.683 -6.366 -9.881 1.00 0.00 C ATOM 111 C PHE A 7 6.086 -6.150 -10.442 1.00 0.00 C ATOM 112 O PHE A 7 6.587 -6.959 -11.224 1.00 0.00 O ATOM 113 CB PHE A 7 3.739 -5.285 -10.410 1.00 0.00 C ATOM 114 CG PHE A 7 3.096 -5.638 -11.720 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.252 -6.733 -11.820 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.336 -4.877 -12.853 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.658 -7.061 -13.024 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.744 -5.200 -14.059 1.00 0.00 C ATOM 119 CZ PHE A 7 1.906 -6.294 -14.146 1.00 0.00 C ATOM 0 H PHE A 7 4.079 -5.666 -7.999 1.00 0.00 H new ATOM 0 HA PHE A 7 4.326 -7.342 -10.208 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.960 -5.101 -9.670 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.294 -4.354 -10.526 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.056 -7.337 -10.946 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.993 -4.022 -12.793 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.001 -7.916 -13.088 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.937 -4.597 -14.934 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.446 -6.549 -15.089 1.00 0.00 H new ATOM 129 N LYS A 8 6.716 -5.053 -10.036 1.00 0.00 N ATOM 130 CA LYS A 8 8.061 -4.728 -10.495 1.00 0.00 C ATOM 131 C LYS A 8 9.008 -5.905 -10.282 1.00 0.00 C ATOM 132 O LYS A 8 9.750 -6.289 -11.186 1.00 0.00 O ATOM 133 CB LYS A 8 8.590 -3.494 -9.760 1.00 0.00 C ATOM 134 CG LYS A 8 8.078 -2.182 -10.328 1.00 0.00 C ATOM 135 CD LYS A 8 9.004 -1.642 -11.406 1.00 0.00 C ATOM 136 CE LYS A 8 8.726 -0.175 -11.696 1.00 0.00 C ATOM 137 NZ LYS A 8 7.591 -0.003 -12.645 1.00 0.00 N ATOM 0 H LYS A 8 6.316 -4.373 -9.389 1.00 0.00 H new ATOM 0 HA LYS A 8 8.011 -4.513 -11.562 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.309 -3.559 -8.709 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.679 -3.497 -9.800 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.081 -2.329 -10.743 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.985 -1.449 -9.527 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.040 -1.761 -11.090 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.880 -2.224 -12.319 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.502 0.343 -10.764 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.620 0.289 -12.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.433 1.010 -12.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.815 -0.476 -13.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.731 -0.423 -12.238 1.00 0.00 H new ATOM 151 N ILE A 9 8.976 -6.473 -9.081 1.00 0.00 N ATOM 152 CA ILE A 9 9.830 -7.607 -8.751 1.00 0.00 C ATOM 153 C ILE A 9 9.465 -8.831 -9.584 1.00 0.00 C ATOM 154 O ILE A 9 10.328 -9.635 -9.939 1.00 0.00 O ATOM 155 CB ILE A 9 9.732 -7.969 -7.257 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.312 -6.844 -6.398 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.454 -9.280 -6.981 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.897 -6.917 -4.945 1.00 0.00 C ATOM 0 H ILE A 9 8.368 -6.167 -8.321 1.00 0.00 H new ATOM 0 HA ILE A 9 10.853 -7.308 -8.978 1.00 0.00 H new ATOM 0 HB ILE A 9 8.681 -8.094 -6.997 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.400 -6.876 -6.459 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.998 -5.885 -6.809 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.376 -9.522 -5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.999 -10.077 -7.570 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.505 -9.181 -7.254 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.345 -6.089 -4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.811 -6.855 -4.873 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.235 -7.861 -4.517 1.00 0.00 H new ATOM 170 N LEU A 10 8.180 -8.966 -9.894 1.00 0.00 N ATOM 171 CA LEU A 10 7.699 -10.092 -10.688 1.00 0.00 C ATOM 172 C LEU A 10 8.138 -9.959 -12.143 1.00 0.00 C ATOM 173 O LEU A 10 8.474 -10.949 -12.793 1.00 0.00 O ATOM 174 CB LEU A 10 6.174 -10.182 -10.610 1.00 0.00 C ATOM 175 CG LEU A 10 5.442 -10.333 -11.943 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.689 -11.712 -12.535 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.951 -10.087 -11.763 1.00 0.00 C ATOM 0 H LEU A 10 7.453 -8.310 -9.608 1.00 0.00 H new ATOM 0 HA LEU A 10 8.132 -11.005 -10.279 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.912 -11.029 -9.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.802 -9.286 -10.114 1.00 0.00 H new ATOM 0 HG LEU A 10 5.832 -9.588 -12.636 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.160 -11.801 -13.484 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.757 -11.851 -12.701 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.327 -12.474 -11.845 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.445 -10.199 -12.722 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.546 -10.809 -11.053 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.792 -9.077 -11.384 1.00 0.00 H new ATOM 189 N VAL A 11 8.135 -8.729 -12.647 1.00 0.00 N ATOM 190 CA VAL A 11 8.536 -8.466 -14.023 1.00 0.00 C ATOM 191 C VAL A 11 10.039 -8.226 -14.122 1.00 0.00 C ATOM 192 O VAL A 11 10.526 -7.675 -15.109 1.00 0.00 O ATOM 193 CB VAL A 11 7.794 -7.247 -14.601 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.288 -7.447 -14.512 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.214 -5.976 -13.879 1.00 0.00 C ATOM 0 H VAL A 11 7.859 -7.899 -12.122 1.00 0.00 H new ATOM 0 HA VAL A 11 8.273 -9.351 -14.603 1.00 0.00 H new ATOM 0 HB VAL A 11 8.062 -7.146 -15.653 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.780 -6.575 -14.925 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.005 -8.334 -15.078 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.999 -7.575 -13.469 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.680 -5.125 -14.301 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.977 -6.064 -12.819 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.287 -5.827 -13.999 1.00 0.00 H new