USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00315) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00691) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.365 0.285 5.234 1.00 0.00 N ATOM 25 CA LEU A 2 9.601 -0.362 4.767 1.00 0.00 C ATOM 26 C LEU A 2 9.356 -1.071 3.449 1.00 0.00 C ATOM 27 O LEU A 2 10.264 -1.377 2.724 1.00 0.00 O ATOM 28 CB LEU A 2 9.980 -1.310 5.873 1.00 0.00 C ATOM 29 CG LEU A 2 10.653 -0.475 6.946 1.00 0.00 C ATOM 30 CD1 LEU A 2 9.710 -0.304 8.128 1.00 0.00 C ATOM 31 CD2 LEU A 2 11.936 -1.159 7.404 1.00 0.00 C ATOM 0 HA LEU A 2 10.407 0.345 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.099 -1.815 6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.653 -2.085 5.506 1.00 0.00 H new ATOM 0 HG LEU A 2 10.898 0.505 6.537 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.196 0.296 8.897 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.800 0.197 7.798 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.458 -1.282 8.537 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.415 -0.555 8.175 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.699 -2.143 7.809 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.612 -1.269 6.556 1.00 0.00 H new ATOM 43 N ARG A 3 8.135 -1.309 3.104 1.00 0.00 N ATOM 44 CA ARG A 3 7.887 -1.951 1.802 1.00 0.00 C ATOM 45 C ARG A 3 8.503 -1.063 0.725 1.00 0.00 C ATOM 46 O ARG A 3 9.181 -1.529 -0.170 1.00 0.00 O ATOM 47 CB ARG A 3 6.367 -2.029 1.666 1.00 0.00 C ATOM 48 CG ARG A 3 5.815 -3.009 2.703 1.00 0.00 C ATOM 49 CD ARG A 3 6.615 -4.312 2.647 1.00 0.00 C ATOM 50 NE ARG A 3 7.685 -4.152 3.672 1.00 0.00 N ATOM 51 CZ ARG A 3 7.643 -4.848 4.774 1.00 0.00 C ATOM 52 NH1 ARG A 3 8.151 -6.050 4.808 1.00 0.00 N ATOM 53 NH2 ARG A 3 7.088 -4.344 5.842 1.00 0.00 N ATOM 0 H ARG A 3 7.307 -1.090 3.659 1.00 0.00 H new ATOM 0 HA ARG A 3 8.322 -2.946 1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.927 -1.043 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.097 -2.354 0.661 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.877 -2.574 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.761 -3.208 2.507 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.983 -5.173 2.867 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.039 -4.473 1.656 1.00 0.00 H new ATOM 0 HE ARG A 3 8.451 -3.498 3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.581 -6.446 3.972 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.118 -6.594 5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.687 -3.406 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.055 -4.888 6.704 1.00 0.00 H new ATOM 67 N ARG A 4 8.283 0.224 0.815 1.00 0.00 N ATOM 68 CA ARG A 4 8.869 1.143 -0.190 1.00 0.00 C ATOM 69 C ARG A 4 10.200 1.727 0.303 1.00 0.00 C ATOM 70 O ARG A 4 11.004 2.206 -0.472 1.00 0.00 O ATOM 71 CB ARG A 4 7.819 2.242 -0.388 1.00 0.00 C ATOM 72 CG ARG A 4 7.921 3.265 0.747 1.00 0.00 C ATOM 73 CD ARG A 4 6.549 3.464 1.392 1.00 0.00 C ATOM 74 NE ARG A 4 6.847 3.838 2.803 1.00 0.00 N ATOM 75 CZ ARG A 4 6.335 4.926 3.312 1.00 0.00 C ATOM 76 NH1 ARG A 4 5.041 5.097 3.323 1.00 0.00 N ATOM 77 NH2 ARG A 4 7.117 5.844 3.812 1.00 0.00 N ATOM 0 H ARG A 4 7.724 0.671 1.541 1.00 0.00 H new ATOM 0 HA ARG A 4 9.098 0.630 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.971 2.734 -1.349 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.821 1.805 -0.408 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.637 2.923 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.292 4.214 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.983 4.246 0.886 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.951 2.554 1.341 1.00 0.00 H new ATOM 0 HE ARG A 4 7.451 3.244 3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.429 4.380 2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.642 5.947 3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.128 5.711 3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.717 6.694 4.210 1.00 0.00 H new ATOM 91 N PHE A 5 10.432 1.691 1.582 1.00 0.00 N ATOM 92 CA PHE A 5 11.675 2.229 2.143 1.00 0.00 C ATOM 93 C PHE A 5 12.793 1.204 1.960 1.00 0.00 C ATOM 94 O PHE A 5 13.965 1.515 2.026 1.00 0.00 O ATOM 95 CB PHE A 5 11.301 2.441 3.613 1.00 0.00 C ATOM 96 CG PHE A 5 12.366 1.902 4.545 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.623 0.527 4.577 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.081 2.770 5.374 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.600 0.017 5.440 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.058 2.261 6.241 1.00 0.00 C ATOM 101 CZ PHE A 5 14.317 0.884 6.274 1.00 0.00 C ATOM 0 H PHE A 5 9.789 1.299 2.270 1.00 0.00 H new ATOM 0 HA PHE A 5 12.042 3.144 1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.156 3.505 3.802 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.351 1.948 3.822 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.067 -0.141 3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.881 3.831 5.347 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.801 -1.044 5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.611 2.930 6.884 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.069 0.492 6.942 1.00 0.00 H new ATOM 111 N PHE A 6 12.419 -0.022 1.746 1.00 0.00 N ATOM 112 CA PHE A 6 13.427 -1.092 1.573 1.00 0.00 C ATOM 113 C PHE A 6 13.770 -1.242 0.094 1.00 0.00 C ATOM 114 O PHE A 6 14.896 -1.041 -0.314 1.00 0.00 O ATOM 115 CB PHE A 6 12.750 -2.336 2.117 1.00 0.00 C ATOM 116 CG PHE A 6 13.795 -3.313 2.595 1.00 0.00 C ATOM 117 CD1 PHE A 6 14.847 -2.867 3.404 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.714 -4.663 2.234 1.00 0.00 C ATOM 119 CE1 PHE A 6 15.817 -3.770 3.852 1.00 0.00 C ATOM 120 CE2 PHE A 6 14.685 -5.568 2.681 1.00 0.00 C ATOM 121 CZ PHE A 6 15.737 -5.120 3.491 1.00 0.00 C ATOM 0 H PHE A 6 11.448 -0.329 1.683 1.00 0.00 H new ATOM 0 HA PHE A 6 14.366 -0.889 2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.084 -2.070 2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.135 -2.795 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.910 -1.825 3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.902 -5.007 1.610 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.628 -3.425 4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.623 -6.609 2.402 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.486 -5.817 3.837 1.00 0.00 H new ATOM 131 N LYS A 7 12.804 -1.570 -0.719 1.00 0.00 N ATOM 132 CA LYS A 7 13.079 -1.706 -2.169 1.00 0.00 C ATOM 133 C LYS A 7 13.740 -0.427 -2.687 1.00 0.00 C ATOM 134 O LYS A 7 14.505 -0.448 -3.630 1.00 0.00 O ATOM 135 CB LYS A 7 11.721 -1.907 -2.818 1.00 0.00 C ATOM 136 CG LYS A 7 11.908 -2.272 -4.291 1.00 0.00 C ATOM 137 CD LYS A 7 11.431 -3.707 -4.526 1.00 0.00 C ATOM 138 CE LYS A 7 9.988 -3.687 -5.037 1.00 0.00 C ATOM 139 NZ LYS A 7 9.844 -4.929 -5.849 1.00 0.00 N ATOM 0 H LYS A 7 11.840 -1.749 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 7 13.753 -2.534 -2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.174 -2.697 -2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.126 -0.998 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.346 -1.583 -4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.957 -2.176 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.078 -4.203 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.492 -4.278 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.278 -3.672 -4.210 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.795 -2.799 -5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.879 -4.983 -6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.527 -4.912 -6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.025 -5.759 -5.249 1.00 0.00 H new ATOM 153 N ALA A 8 13.445 0.689 -2.074 1.00 0.00 N ATOM 154 CA ALA A 8 14.046 1.965 -2.520 1.00 0.00 C ATOM 155 C ALA A 8 15.538 1.976 -2.218 1.00 0.00 C ATOM 156 O ALA A 8 16.317 1.505 -3.006 1.00 0.00 O ATOM 157 CB ALA A 8 13.320 3.054 -1.731 1.00 0.00 C ATOM 0 H ALA A 8 12.809 0.765 -1.280 1.00 0.00 H new ATOM 0 HA ALA A 8 13.942 2.116 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.715 4.031 -2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.254 3.016 -1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.473 2.893 -0.664 1.00 0.00 H new ATOM 163 N LYS A 9 15.938 2.516 -1.094 1.00 0.00 N ATOM 164 CA LYS A 9 17.385 2.576 -0.753 1.00 0.00 C ATOM 165 C LYS A 9 18.140 1.365 -1.311 1.00 0.00 C ATOM 166 O LYS A 9 19.172 1.514 -1.929 1.00 0.00 O ATOM 167 CB LYS A 9 17.415 2.567 0.778 1.00 0.00 C ATOM 168 CG LYS A 9 17.746 3.970 1.294 1.00 0.00 C ATOM 169 CD LYS A 9 16.983 4.233 2.595 1.00 0.00 C ATOM 170 CE LYS A 9 17.384 3.194 3.645 1.00 0.00 C ATOM 171 NZ LYS A 9 18.623 3.736 4.270 1.00 0.00 N ATOM 0 H LYS A 9 15.315 2.920 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 9 17.868 3.455 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.450 2.243 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.158 1.853 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.819 4.062 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.477 4.716 0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.202 5.237 2.960 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.909 4.186 2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.596 3.057 4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.565 2.221 3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.940 3.095 5.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.368 3.818 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.427 4.674 4.673 1.00 0.00 H new ATOM 185 N LYS A 10 17.635 0.179 -1.112 1.00 0.00 N ATOM 186 CA LYS A 10 18.334 -1.032 -1.638 1.00 0.00 C ATOM 187 C LYS A 10 18.987 -0.738 -2.997 1.00 0.00 C ATOM 188 O LYS A 10 20.175 -0.923 -3.177 1.00 0.00 O ATOM 189 CB LYS A 10 17.234 -2.082 -1.793 1.00 0.00 C ATOM 190 CG LYS A 10 17.864 -3.462 -1.985 1.00 0.00 C ATOM 191 CD LYS A 10 16.775 -4.534 -1.914 1.00 0.00 C ATOM 192 CE LYS A 10 15.916 -4.478 -3.179 1.00 0.00 C ATOM 193 NZ LYS A 10 14.630 -5.125 -2.799 1.00 0.00 N ATOM 0 H LYS A 10 16.768 -0.006 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 10 19.133 -1.362 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.592 -2.084 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.602 -1.838 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.374 -3.510 -2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.616 -3.641 -1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.228 -5.520 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.153 -4.377 -1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.760 -3.450 -3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.394 -5.005 -4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.974 -5.095 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.805 -6.115 -2.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.211 -4.618 -1.993 1.00 0.00 H new ATOM 207 N LEU A 11 18.221 -0.292 -3.955 1.00 0.00 N ATOM 208 CA LEU A 11 18.788 0.002 -5.294 1.00 0.00 C ATOM 209 C LEU A 11 19.072 1.504 -5.460 1.00 0.00 C ATOM 210 O LEU A 11 19.790 1.918 -6.348 1.00 0.00 O ATOM 211 CB LEU A 11 17.695 -0.440 -6.265 1.00 0.00 C ATOM 212 CG LEU A 11 17.734 -1.963 -6.443 1.00 0.00 C ATOM 213 CD1 LEU A 11 17.928 -2.651 -5.090 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.415 -2.428 -7.059 1.00 0.00 C ATOM 0 H LEU A 11 17.220 -0.119 -3.863 1.00 0.00 H new ATOM 0 HA LEU A 11 19.738 -0.507 -5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.718 -0.135 -5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.833 0.050 -7.229 1.00 0.00 H new ATOM 0 HG LEU A 11 18.567 -2.224 -7.096 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.954 -3.731 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.867 -2.321 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.102 -2.391 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.435 -3.510 -7.189 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.590 -2.157 -6.400 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.277 -1.949 -8.028 1.00 0.00 H new ATOM 226 N ILE A 12 18.487 2.319 -4.624 1.00 0.00 N ATOM 227 CA ILE A 12 18.678 3.785 -4.727 1.00 0.00 C ATOM 228 C ILE A 12 19.005 4.392 -3.370 1.00 0.00 C ATOM 229 O ILE A 12 18.458 5.406 -2.984 1.00 0.00 O ATOM 230 CB ILE A 12 17.341 4.296 -5.227 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.285 4.137 -4.131 1.00 0.00 C ATOM 232 CG2 ILE A 12 16.921 3.477 -6.444 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.214 5.195 -4.351 1.00 0.00 C ATOM 0 H ILE A 12 17.876 2.021 -3.864 1.00 0.00 H new ATOM 0 HA ILE A 12 19.507 4.049 -5.384 1.00 0.00 H new ATOM 0 HB ILE A 12 17.431 5.349 -5.495 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.847 3.139 -4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.738 4.252 -3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.960 3.837 -6.811 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.671 3.580 -7.228 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.832 2.428 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.448 5.103 -3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.665 6.186 -4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.761 5.055 -5.332 1.00 0.00 H new ATOM 245 N GLU A 13 19.869 3.777 -2.636 1.00 0.00 N ATOM 246 CA GLU A 13 20.196 4.316 -1.294 1.00 0.00 C ATOM 247 C GLU A 13 20.638 5.779 -1.380 1.00 0.00 C ATOM 248 O GLU A 13 21.786 6.010 -1.724 1.00 0.00 O ATOM 249 CB GLU A 13 21.310 3.442 -0.774 1.00 0.00 C ATOM 250 CG GLU A 13 20.646 2.302 -0.031 1.00 0.00 C ATOM 251 CD GLU A 13 21.286 2.127 1.347 1.00 0.00 C ATOM 252 OE1 GLU A 13 22.395 2.600 1.528 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.654 1.521 2.199 1.00 0.00 O ATOM 254 OXT GLU A 13 19.823 6.642 -1.099 1.00 0.00 O ATOM 0 H GLU A 13 20.365 2.926 -2.901 1.00 0.00 H new ATOM 0 HA GLU A 13 19.330 4.302 -0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.924 3.067 -1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.969 4.005 -0.113 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.580 2.501 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.741 1.380 -0.604 1.00 0.00 H new