USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 GLN : amide:sc=-0.00516 X(o=-0.0052,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.0162 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 3.359 -1.564 -1.493 1.00 60.01 N ATOM 24 CA ARG A 2 4.348 -2.630 -1.601 1.00 51.23 C ATOM 25 C ARG A 2 5.459 -2.244 -2.574 1.00 75.20 C ATOM 26 O ARG A 2 5.218 -2.075 -3.770 1.00 4.32 O ATOM 27 CB ARG A 2 3.681 -3.928 -2.060 1.00 65.22 C ATOM 28 CG ARG A 2 3.032 -4.712 -0.931 1.00 43.31 C ATOM 29 CD ARG A 2 3.971 -5.772 -0.377 1.00 61.24 C ATOM 30 NE ARG A 2 3.922 -7.007 -1.156 1.00 34.15 N ATOM 31 CZ ARG A 2 4.344 -8.181 -0.699 1.00 14.12 C ATOM 32 NH1 ARG A 2 4.843 -8.279 0.525 1.00 3.14 N ATOM 33 NH2 ARG A 2 4.266 -9.260 -1.467 1.00 53.00 N ATOM 0 HA ARG A 2 4.789 -2.785 -0.616 1.00 51.23 H new ATOM 0 HB2 ARG A 2 2.925 -3.693 -2.809 1.00 65.22 H new ATOM 0 HB3 ARG A 2 4.426 -4.557 -2.546 1.00 65.22 H new ATOM 0 HG2 ARG A 2 2.741 -4.029 -0.133 1.00 43.31 H new ATOM 0 HG3 ARG A 2 2.120 -5.186 -1.293 1.00 43.31 H new ATOM 0 HD2 ARG A 2 4.991 -5.387 -0.372 1.00 61.24 H new ATOM 0 HD3 ARG A 2 3.706 -5.986 0.659 1.00 61.24 H new ATOM 0 HE ARG A 2 3.543 -6.966 -2.102 1.00 34.15 H new ATOM 0 HH11 ARG A 2 4.904 -7.452 1.119 1.00 3.14 H new ATOM 0 HH12 ARG A 2 5.166 -9.182 0.873 1.00 3.14 H new ATOM 0 HH21 ARG A 2 3.882 -9.189 -2.409 1.00 53.00 H new ATOM 0 HH22 ARG A 2 4.590 -10.161 -1.115 1.00 53.00 H new ATOM 47 N ILE A 3 6.673 -2.107 -2.053 1.00 20.11 N ATOM 48 CA ILE A 3 7.820 -1.742 -2.875 1.00 71.22 C ATOM 49 C ILE A 3 8.630 -2.974 -3.266 1.00 51.43 C ATOM 50 O ILE A 3 9.598 -2.879 -4.021 1.00 74.44 O ATOM 51 CB ILE A 3 8.741 -0.746 -2.146 1.00 51.04 C ATOM 52 CG1 ILE A 3 8.786 -1.061 -0.650 1.00 4.32 C ATOM 53 CG2 ILE A 3 8.267 0.681 -2.379 1.00 62.10 C ATOM 54 CD1 ILE A 3 9.223 -2.476 -0.343 1.00 31.20 C ATOM 0 H ILE A 3 6.888 -2.243 -1.065 1.00 20.11 H new ATOM 0 HA ILE A 3 7.426 -1.268 -3.774 1.00 71.22 H new ATOM 0 HB ILE A 3 9.749 -0.844 -2.549 1.00 51.04 H new ATOM 0 HG12 ILE A 3 9.467 -0.365 -0.161 1.00 4.32 H new ATOM 0 HG13 ILE A 3 7.798 -0.894 -0.222 1.00 4.32 H new ATOM 0 HG21 ILE A 3 8.928 1.374 -1.858 1.00 62.10 H new ATOM 0 HG22 ILE A 3 8.282 0.900 -3.447 1.00 62.10 H new ATOM 0 HG23 ILE A 3 7.251 0.794 -2.000 1.00 62.10 H new ATOM 0 HD11 ILE A 3 9.232 -2.628 0.736 1.00 31.20 H new ATOM 0 HD12 ILE A 3 8.529 -3.179 -0.803 1.00 31.20 H new ATOM 0 HD13 ILE A 3 10.224 -2.642 -0.741 1.00 31.20 H new ATOM 66 N VAL A 4 8.227 -4.130 -2.748 1.00 54.55 N ATOM 67 CA VAL A 4 8.913 -5.381 -3.046 1.00 32.24 C ATOM 68 C VAL A 4 8.957 -5.640 -4.547 1.00 63.43 C ATOM 69 O VAL A 4 9.858 -6.317 -5.043 1.00 74.21 O ATOM 70 CB VAL A 4 8.231 -6.574 -2.350 1.00 34.11 C ATOM 71 CG1 VAL A 4 6.790 -6.713 -2.818 1.00 62.22 C ATOM 72 CG2 VAL A 4 9.009 -7.856 -2.606 1.00 2.35 C ATOM 0 H VAL A 4 7.429 -4.226 -2.120 1.00 54.55 H new ATOM 0 HA VAL A 4 9.930 -5.282 -2.668 1.00 32.24 H new ATOM 0 HB VAL A 4 8.223 -6.389 -1.276 1.00 34.11 H new ATOM 0 HG11 VAL A 4 6.324 -7.561 -2.316 1.00 62.22 H new ATOM 0 HG12 VAL A 4 6.240 -5.803 -2.578 1.00 62.22 H new ATOM 0 HG13 VAL A 4 6.771 -6.875 -3.896 1.00 62.22 H new ATOM 0 HG21 VAL A 4 8.513 -8.688 -2.107 1.00 2.35 H new ATOM 0 HG22 VAL A 4 9.051 -8.048 -3.678 1.00 2.35 H new ATOM 0 HG23 VAL A 4 10.022 -7.751 -2.217 1.00 2.35 H new ATOM 82 N GLN A 5 7.980 -5.097 -5.265 1.00 52.03 N ATOM 83 CA GLN A 5 7.908 -5.270 -6.711 1.00 52.03 C ATOM 84 C GLN A 5 9.030 -4.506 -7.407 1.00 75.45 C ATOM 85 O GLN A 5 9.448 -4.865 -8.508 1.00 74.34 O ATOM 86 CB GLN A 5 6.551 -4.797 -7.236 1.00 31.12 C ATOM 87 CG GLN A 5 6.222 -3.361 -6.863 1.00 53.42 C ATOM 88 CD GLN A 5 5.001 -2.834 -7.592 1.00 43.30 C ATOM 89 OE1 GLN A 5 5.055 -1.790 -8.243 1.00 43.02 O ATOM 90 NE2 GLN A 5 3.891 -3.555 -7.486 1.00 42.33 N ATOM 0 H GLN A 5 7.227 -4.534 -4.869 1.00 52.03 H new ATOM 0 HA GLN A 5 8.025 -6.331 -6.931 1.00 52.03 H new ATOM 0 HB2 GLN A 5 6.537 -4.894 -8.322 1.00 31.12 H new ATOM 0 HB3 GLN A 5 5.772 -5.452 -6.847 1.00 31.12 H new ATOM 0 HG2 GLN A 5 6.054 -3.298 -5.788 1.00 53.42 H new ATOM 0 HG3 GLN A 5 7.078 -2.725 -7.089 1.00 53.42 H new ATOM 0 HE21 GLN A 5 3.891 -4.414 -6.936 1.00 42.33 H new ATOM 0 HE22 GLN A 5 3.038 -3.250 -7.955 1.00 42.33 H new ATOM 99 N ARG A 6 9.512 -3.452 -6.759 1.00 1.25 N ATOM 100 CA ARG A 6 10.584 -2.637 -7.316 1.00 44.53 C ATOM 101 C ARG A 6 11.914 -3.384 -7.273 1.00 2.30 C ATOM 102 O ARG A 6 12.753 -3.230 -8.161 1.00 40.42 O ATOM 103 CB ARG A 6 10.703 -1.318 -6.550 1.00 11.02 C ATOM 104 CG ARG A 6 9.456 -0.453 -6.630 1.00 13.14 C ATOM 105 CD ARG A 6 9.252 0.104 -8.030 1.00 64.51 C ATOM 106 NE ARG A 6 8.307 1.217 -8.045 1.00 22.21 N ATOM 107 CZ ARG A 6 8.021 1.923 -9.133 1.00 14.02 C ATOM 108 NH1 ARG A 6 8.603 1.633 -10.288 1.00 73.21 N ATOM 109 NH2 ARG A 6 7.149 2.922 -9.066 1.00 64.25 N ATOM 0 H ARG A 6 9.177 -3.142 -5.847 1.00 1.25 H new ATOM 0 HA ARG A 6 10.340 -2.424 -8.357 1.00 44.53 H new ATOM 0 HB2 ARG A 6 10.919 -1.533 -5.504 1.00 11.02 H new ATOM 0 HB3 ARG A 6 11.551 -0.756 -6.941 1.00 11.02 H new ATOM 0 HG2 ARG A 6 8.585 -1.041 -6.341 1.00 13.14 H new ATOM 0 HG3 ARG A 6 9.536 0.369 -5.919 1.00 13.14 H new ATOM 0 HD2 ARG A 6 10.210 0.436 -8.431 1.00 64.51 H new ATOM 0 HD3 ARG A 6 8.890 -0.688 -8.686 1.00 64.51 H new ATOM 0 HE ARG A 6 7.841 1.466 -7.172 1.00 22.21 H new ATOM 0 HH11 ARG A 6 9.273 0.866 -10.343 1.00 73.21 H new ATOM 0 HH12 ARG A 6 8.381 2.177 -11.122 1.00 73.21 H new ATOM 0 HH21 ARG A 6 6.699 3.147 -8.179 1.00 64.25 H new ATOM 0 HH22 ARG A 6 6.929 3.464 -9.902 1.00 64.25 H new ATOM 123 N ILE A 7 12.099 -4.192 -6.235 1.00 2.13 N ATOM 124 CA ILE A 7 13.326 -4.963 -6.076 1.00 41.25 C ATOM 125 C ILE A 7 13.287 -6.236 -6.914 1.00 62.24 C ATOM 126 O ILE A 7 14.170 -6.479 -7.737 1.00 43.33 O ATOM 127 CB ILE A 7 13.569 -5.339 -4.603 1.00 13.43 C ATOM 128 CG1 ILE A 7 13.648 -4.078 -3.739 1.00 31.33 C ATOM 129 CG2 ILE A 7 14.842 -6.160 -4.468 1.00 70.44 C ATOM 130 CD1 ILE A 7 12.300 -3.594 -3.251 1.00 63.31 C ATOM 0 H ILE A 7 11.415 -4.330 -5.491 1.00 2.13 H new ATOM 0 HA ILE A 7 14.143 -4.329 -6.419 1.00 41.25 H new ATOM 0 HB ILE A 7 12.732 -5.944 -4.255 1.00 13.43 H new ATOM 0 HG12 ILE A 7 14.287 -4.276 -2.879 1.00 31.33 H new ATOM 0 HG13 ILE A 7 14.124 -3.283 -4.313 1.00 31.33 H new ATOM 0 HG21 ILE A 7 14.999 -6.418 -3.421 1.00 70.44 H new ATOM 0 HG22 ILE A 7 14.750 -7.073 -5.056 1.00 70.44 H new ATOM 0 HG23 ILE A 7 15.690 -5.579 -4.830 1.00 70.44 H new ATOM 0 HD11 ILE A 7 12.433 -2.697 -2.645 1.00 63.31 H new ATOM 0 HD12 ILE A 7 11.665 -3.363 -4.106 1.00 63.31 H new ATOM 0 HD13 ILE A 7 11.830 -4.372 -2.649 1.00 63.31 H new ATOM 142 N LYS A 8 12.256 -7.047 -6.701 1.00 24.00 N ATOM 143 CA LYS A 8 12.099 -8.295 -7.438 1.00 73.10 C ATOM 144 C LYS A 8 12.174 -8.052 -8.942 1.00 74.10 C ATOM 145 O LYS A 8 12.646 -8.904 -9.695 1.00 43.42 O ATOM 146 CB LYS A 8 10.765 -8.956 -7.083 1.00 54.23 C ATOM 147 CG LYS A 8 9.561 -8.266 -7.702 1.00 11.04 C ATOM 148 CD LYS A 8 9.185 -8.890 -9.035 1.00 52.21 C ATOM 149 CE LYS A 8 8.135 -9.977 -8.865 1.00 71.15 C ATOM 150 NZ LYS A 8 6.801 -9.412 -8.519 1.00 45.54 N ATOM 0 H LYS A 8 11.516 -6.862 -6.023 1.00 24.00 H new ATOM 0 HA LYS A 8 12.914 -8.961 -7.155 1.00 73.10 H new ATOM 0 HB2 LYS A 8 10.786 -9.996 -7.410 1.00 54.23 H new ATOM 0 HB3 LYS A 8 10.651 -8.965 -5.999 1.00 54.23 H new ATOM 0 HG2 LYS A 8 8.714 -8.328 -7.019 1.00 11.04 H new ATOM 0 HG3 LYS A 8 9.780 -7.208 -7.844 1.00 11.04 H new ATOM 0 HD2 LYS A 8 8.806 -8.118 -9.705 1.00 52.21 H new ATOM 0 HD3 LYS A 8 10.074 -9.311 -9.504 1.00 52.21 H new ATOM 0 HE2 LYS A 8 8.057 -10.554 -9.787 1.00 71.15 H new ATOM 0 HE3 LYS A 8 8.451 -10.667 -8.083 1.00 71.15 H new ATOM 0 HZ1 LYS A 8 6.063 -10.115 -8.724 1.00 45.54 H new ATOM 0 HZ2 LYS A 8 6.778 -9.170 -7.508 1.00 45.54 H new ATOM 0 HZ3 LYS A 8 6.630 -8.556 -9.084 1.00 45.54 H new ATOM 164 N ASP A 9 11.706 -6.885 -9.372 1.00 70.41 N ATOM 165 CA ASP A 9 11.723 -6.529 -10.786 1.00 74.42 C ATOM 166 C ASP A 9 13.066 -5.921 -11.178 1.00 33.42 C ATOM 167 O ASP A 9 13.470 -5.979 -12.339 1.00 62.22 O ATOM 168 CB ASP A 9 10.593 -5.547 -11.100 1.00 21.01 C ATOM 169 CG ASP A 9 10.361 -5.389 -12.590 1.00 13.43 C ATOM 170 OD1 ASP A 9 11.028 -6.097 -13.373 1.00 54.22 O ATOM 171 OD2 ASP A 9 9.511 -4.557 -12.972 1.00 64.11 O ATOM 0 H ASP A 9 11.310 -6.170 -8.762 1.00 70.41 H new ATOM 0 HA ASP A 9 11.574 -7.440 -11.366 1.00 74.42 H new ATOM 0 HB2 ASP A 9 9.674 -5.892 -10.627 1.00 21.01 H new ATOM 0 HB3 ASP A 9 10.829 -4.575 -10.667 1.00 21.01 H new ATOM 176 N PHE A 10 13.752 -5.338 -10.201 1.00 44.42 N ATOM 177 CA PHE A 10 15.049 -4.717 -10.444 1.00 43.30 C ATOM 178 C PHE A 10 16.077 -5.757 -10.880 1.00 41.35 C ATOM 179 O PHE A 10 16.649 -5.663 -11.967 1.00 42.03 O ATOM 180 CB PHE A 10 15.538 -3.998 -9.185 1.00 10.51 C ATOM 181 CG PHE A 10 15.673 -2.512 -9.358 1.00 11.44 C ATOM 182 CD1 PHE A 10 16.853 -1.867 -9.026 1.00 4.31 C ATOM 183 CD2 PHE A 10 14.619 -1.760 -9.851 1.00 51.31 C ATOM 184 CE1 PHE A 10 16.981 -0.499 -9.184 1.00 21.42 C ATOM 185 CE2 PHE A 10 14.741 -0.392 -10.012 1.00 31.43 C ATOM 186 CZ PHE A 10 15.923 0.239 -9.676 1.00 71.35 C ATOM 0 H PHE A 10 13.432 -5.282 -9.234 1.00 44.42 H new ATOM 0 HA PHE A 10 14.930 -3.990 -11.247 1.00 43.30 H new ATOM 0 HB2 PHE A 10 14.844 -4.199 -8.369 1.00 10.51 H new ATOM 0 HB3 PHE A 10 16.503 -4.411 -8.892 1.00 10.51 H new ATOM 0 HD1 PHE A 10 17.683 -2.439 -8.639 1.00 4.31 H new ATOM 0 HD2 PHE A 10 13.692 -2.248 -10.113 1.00 51.31 H new ATOM 0 HE1 PHE A 10 17.907 -0.009 -8.923 1.00 21.42 H new ATOM 0 HE2 PHE A 10 13.913 0.183 -10.400 1.00 31.43 H new ATOM 0 HZ PHE A 10 16.019 1.308 -9.798 1.00 71.35 H new