USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 115 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 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.835 -1.450 -1.770 1.00 63.00 N ATOM 26 CA LEU A 2 5.105 -2.146 -1.946 1.00 62.11 C ATOM 27 C LEU A 2 6.135 -1.240 -2.615 1.00 35.44 C ATOM 28 O LEU A 2 7.339 -1.475 -2.517 1.00 43.25 O ATOM 29 CB LEU A 2 4.904 -3.412 -2.781 1.00 40.12 C ATOM 30 CG LEU A 2 4.548 -3.196 -4.253 1.00 3.25 C ATOM 31 CD1 LEU A 2 5.140 -4.302 -5.113 1.00 0.52 C ATOM 32 CD2 LEU A 2 3.039 -3.128 -4.432 1.00 34.22 C ATOM 0 HA LEU A 2 5.478 -2.424 -0.960 1.00 62.11 H new ATOM 0 HB2 LEU A 2 5.818 -4.004 -2.732 1.00 40.12 H new ATOM 0 HB3 LEU A 2 4.114 -4.005 -2.320 1.00 40.12 H new ATOM 0 HG LEU A 2 4.975 -2.246 -4.575 1.00 3.25 H new ATOM 0 HD11 LEU A 2 4.876 -4.132 -6.157 1.00 0.52 H new ATOM 0 HD12 LEU A 2 6.225 -4.303 -5.008 1.00 0.52 H new ATOM 0 HD13 LEU A 2 4.743 -5.265 -4.791 1.00 0.52 H new ATOM 0 HD21 LEU A 2 2.804 -2.974 -5.485 1.00 34.22 H new ATOM 0 HD22 LEU A 2 2.590 -4.061 -4.093 1.00 34.22 H new ATOM 0 HD23 LEU A 2 2.640 -2.300 -3.846 1.00 34.22 H new ATOM 44 N PHE A 3 5.652 -0.204 -3.292 1.00 11.23 N ATOM 45 CA PHE A 3 6.530 0.739 -3.975 1.00 71.54 C ATOM 46 C PHE A 3 6.328 2.154 -3.444 1.00 15.51 C ATOM 47 O PHE A 3 7.291 2.879 -3.194 1.00 61.12 O ATOM 48 CB PHE A 3 6.273 0.706 -5.483 1.00 54.14 C ATOM 49 CG PHE A 3 6.891 -0.477 -6.172 1.00 33.23 C ATOM 50 CD1 PHE A 3 6.136 -1.277 -7.014 1.00 61.34 C ATOM 51 CD2 PHE A 3 8.226 -0.789 -5.976 1.00 65.14 C ATOM 52 CE1 PHE A 3 6.702 -2.367 -7.648 1.00 63.13 C ATOM 53 CE2 PHE A 3 8.798 -1.878 -6.608 1.00 4.50 C ATOM 54 CZ PHE A 3 8.035 -2.667 -7.446 1.00 4.12 C ATOM 0 H PHE A 3 4.658 0.004 -3.382 1.00 11.23 H new ATOM 0 HA PHE A 3 7.561 0.442 -3.782 1.00 71.54 H new ATOM 0 HB2 PHE A 3 5.197 0.698 -5.660 1.00 54.14 H new ATOM 0 HB3 PHE A 3 6.663 1.621 -5.930 1.00 54.14 H new ATOM 0 HD1 PHE A 3 5.094 -1.046 -7.177 1.00 61.34 H new ATOM 0 HD2 PHE A 3 8.827 -0.175 -5.322 1.00 65.14 H new ATOM 0 HE1 PHE A 3 6.102 -2.984 -8.301 1.00 63.13 H new ATOM 0 HE2 PHE A 3 9.840 -2.111 -6.446 1.00 4.50 H new ATOM 0 HZ PHE A 3 8.480 -3.517 -7.942 1.00 4.12 H new ATOM 64 N ASP A 4 5.068 2.542 -3.274 1.00 62.32 N ATOM 65 CA ASP A 4 4.738 3.870 -2.772 1.00 51.31 C ATOM 66 C ASP A 4 5.379 4.111 -1.409 1.00 45.22 C ATOM 67 O ASP A 4 5.931 5.181 -1.151 1.00 14.44 O ATOM 68 CB ASP A 4 3.221 4.039 -2.672 1.00 71.44 C ATOM 69 CG ASP A 4 2.774 5.454 -2.981 1.00 71.01 C ATOM 70 OD1 ASP A 4 1.549 5.687 -3.053 1.00 11.41 O ATOM 71 OD2 ASP A 4 3.649 6.328 -3.150 1.00 51.51 O ATOM 0 H ASP A 4 4.259 1.955 -3.477 1.00 62.32 H new ATOM 0 HA ASP A 4 5.132 4.604 -3.474 1.00 51.31 H new ATOM 0 HB2 ASP A 4 2.735 3.349 -3.362 1.00 71.44 H new ATOM 0 HB3 ASP A 4 2.894 3.769 -1.668 1.00 71.44 H new ATOM 76 N LYS A 5 5.303 3.109 -0.540 1.00 2.43 N ATOM 77 CA LYS A 5 5.876 3.211 0.797 1.00 21.22 C ATOM 78 C LYS A 5 7.345 3.616 0.730 1.00 0.34 C ATOM 79 O LYS A 5 7.855 4.287 1.629 1.00 73.23 O ATOM 80 CB LYS A 5 5.737 1.878 1.536 1.00 22.04 C ATOM 81 CG LYS A 5 4.315 1.568 1.970 1.00 52.31 C ATOM 82 CD LYS A 5 3.783 2.620 2.929 1.00 32.22 C ATOM 83 CE LYS A 5 3.376 2.005 4.260 1.00 52.42 C ATOM 84 NZ LYS A 5 3.039 3.045 5.271 1.00 4.41 N ATOM 0 H LYS A 5 4.850 2.217 -0.738 1.00 2.43 H new ATOM 0 HA LYS A 5 5.330 3.981 1.342 1.00 21.22 H new ATOM 0 HB2 LYS A 5 6.094 1.075 0.890 1.00 22.04 H new ATOM 0 HB3 LYS A 5 6.382 1.891 2.415 1.00 22.04 H new ATOM 0 HG2 LYS A 5 3.670 1.514 1.093 1.00 52.31 H new ATOM 0 HG3 LYS A 5 4.285 0.589 2.449 1.00 52.31 H new ATOM 0 HD2 LYS A 5 4.546 3.381 3.096 1.00 32.22 H new ATOM 0 HD3 LYS A 5 2.925 3.122 2.481 1.00 32.22 H new ATOM 0 HE2 LYS A 5 2.516 1.352 4.111 1.00 52.42 H new ATOM 0 HE3 LYS A 5 4.188 1.383 4.636 1.00 52.42 H new ATOM 0 HZ1 LYS A 5 2.767 2.586 6.164 1.00 4.41 H new ATOM 0 HZ2 LYS A 5 3.867 3.653 5.433 1.00 4.41 H new ATOM 0 HZ3 LYS A 5 2.247 3.623 4.924 1.00 4.41 H new ATOM 98 N ILE A 6 8.019 3.207 -0.339 1.00 21.00 N ATOM 99 CA ILE A 6 9.428 3.530 -0.523 1.00 43.51 C ATOM 100 C ILE A 6 9.597 4.852 -1.265 1.00 74.02 C ATOM 101 O ILE A 6 10.523 5.615 -0.992 1.00 43.13 O ATOM 102 CB ILE A 6 10.164 2.422 -1.299 1.00 32.31 C ATOM 103 CG1 ILE A 6 10.093 1.099 -0.532 1.00 55.53 C ATOM 104 CG2 ILE A 6 11.611 2.819 -1.546 1.00 42.44 C ATOM 105 CD1 ILE A 6 8.824 0.317 -0.793 1.00 44.24 C ATOM 0 H ILE A 6 7.612 2.651 -1.091 1.00 21.00 H new ATOM 0 HA ILE A 6 9.864 3.616 0.472 1.00 43.51 H new ATOM 0 HB ILE A 6 9.675 2.289 -2.264 1.00 32.31 H new ATOM 0 HG12 ILE A 6 10.951 0.484 -0.803 1.00 55.53 H new ATOM 0 HG13 ILE A 6 10.172 1.303 0.536 1.00 55.53 H new ATOM 0 HG21 ILE A 6 12.117 2.025 -2.095 1.00 42.44 H new ATOM 0 HG22 ILE A 6 11.641 3.740 -2.128 1.00 42.44 H new ATOM 0 HG23 ILE A 6 12.113 2.977 -0.591 1.00 42.44 H new ATOM 0 HD11 ILE A 6 8.842 -0.608 -0.217 1.00 44.24 H new ATOM 0 HD12 ILE A 6 7.961 0.913 -0.495 1.00 44.24 H new ATOM 0 HD13 ILE A 6 8.753 0.082 -1.855 1.00 44.24 H new ATOM 117 N ARG A 7 8.693 5.117 -2.203 1.00 64.44 N ATOM 118 CA ARG A 7 8.741 6.347 -2.985 1.00 22.52 C ATOM 119 C ARG A 7 8.886 7.563 -2.075 1.00 44.13 C ATOM 120 O ARG A 7 9.760 8.404 -2.284 1.00 1.33 O ATOM 121 CB ARG A 7 7.479 6.483 -3.839 1.00 24.40 C ATOM 122 CG ARG A 7 7.739 6.363 -5.332 1.00 12.41 C ATOM 123 CD ARG A 7 7.930 4.914 -5.750 1.00 74.11 C ATOM 124 NE ARG A 7 7.331 4.637 -7.053 1.00 62.12 N ATOM 125 CZ ARG A 7 7.678 3.607 -7.817 1.00 73.20 C ATOM 126 NH1 ARG A 7 8.614 2.761 -7.410 1.00 33.41 N ATOM 127 NH2 ARG A 7 7.087 3.421 -8.991 1.00 1.33 N ATOM 0 H ARG A 7 7.919 4.497 -2.440 1.00 64.44 H new ATOM 0 HA ARG A 7 9.611 6.299 -3.640 1.00 22.52 H new ATOM 0 HB2 ARG A 7 6.764 5.716 -3.540 1.00 24.40 H new ATOM 0 HB3 ARG A 7 7.015 7.448 -3.636 1.00 24.40 H new ATOM 0 HG2 ARG A 7 6.904 6.795 -5.884 1.00 12.41 H new ATOM 0 HG3 ARG A 7 8.626 6.939 -5.595 1.00 12.41 H new ATOM 0 HD2 ARG A 7 8.995 4.684 -5.784 1.00 74.11 H new ATOM 0 HD3 ARG A 7 7.486 4.259 -5.000 1.00 74.11 H new ATOM 0 HE ARG A 7 6.607 5.269 -7.395 1.00 62.12 H new ATOM 0 HH11 ARG A 7 9.070 2.900 -6.508 1.00 33.41 H new ATOM 0 HH12 ARG A 7 8.878 1.971 -7.999 1.00 33.41 H new ATOM 0 HH21 ARG A 7 6.366 4.069 -9.307 1.00 1.33 H new ATOM 0 HH22 ARG A 7 7.354 2.630 -9.577 1.00 1.33 H new ATOM 141 N GLN A 8 8.024 7.648 -1.068 1.00 11.54 N ATOM 142 CA GLN A 8 8.056 8.763 -0.128 1.00 31.33 C ATOM 143 C GLN A 8 9.453 8.941 0.458 1.00 52.02 C ATOM 144 O GLN A 8 9.835 10.042 0.855 1.00 33.34 O ATOM 145 CB GLN A 8 7.043 8.538 0.997 1.00 45.12 C ATOM 146 CG GLN A 8 7.493 7.512 2.024 1.00 71.40 C ATOM 147 CD GLN A 8 6.484 7.322 3.140 1.00 41.05 C ATOM 148 OE1 GLN A 8 5.294 7.586 2.967 1.00 33.32 O ATOM 149 NE2 GLN A 8 6.956 6.862 4.293 1.00 54.24 N ATOM 0 H GLN A 8 7.295 6.959 -0.881 1.00 11.54 H new ATOM 0 HA GLN A 8 7.791 9.671 -0.670 1.00 31.33 H new ATOM 0 HB2 GLN A 8 6.856 9.486 1.501 1.00 45.12 H new ATOM 0 HB3 GLN A 8 6.097 8.215 0.563 1.00 45.12 H new ATOM 0 HG2 GLN A 8 7.664 6.557 1.527 1.00 71.40 H new ATOM 0 HG3 GLN A 8 8.446 7.824 2.450 1.00 71.40 H new ATOM 0 HE21 GLN A 8 7.950 6.657 4.391 1.00 54.24 H new ATOM 0 HE22 GLN A 8 6.324 6.714 5.080 1.00 54.24 H new ATOM 158 N VAL A 9 10.212 7.851 0.508 1.00 34.34 N ATOM 159 CA VAL A 9 11.567 7.887 1.045 1.00 72.32 C ATOM 160 C VAL A 9 12.564 8.351 -0.011 1.00 73.53 C ATOM 161 O VAL A 9 13.569 8.986 0.307 1.00 64.12 O ATOM 162 CB VAL A 9 11.999 6.505 1.571 1.00 11.21 C ATOM 163 CG1 VAL A 9 13.341 6.104 0.978 1.00 31.54 C ATOM 164 CG2 VAL A 9 12.058 6.509 3.091 1.00 0.32 C ATOM 0 H VAL A 9 9.911 6.932 0.183 1.00 34.34 H new ATOM 0 HA VAL A 9 11.561 8.597 1.872 1.00 72.32 H new ATOM 0 HB VAL A 9 11.257 5.769 1.261 1.00 11.21 H new ATOM 0 HG11 VAL A 9 13.630 5.125 1.361 1.00 31.54 H new ATOM 0 HG12 VAL A 9 13.260 6.059 -0.108 1.00 31.54 H new ATOM 0 HG13 VAL A 9 14.096 6.840 1.256 1.00 31.54 H new ATOM 0 HG21 VAL A 9 12.365 5.525 3.446 1.00 0.32 H new ATOM 0 HG22 VAL A 9 12.778 7.256 3.425 1.00 0.32 H new ATOM 0 HG23 VAL A 9 11.074 6.749 3.493 1.00 0.32 H new ATOM 174 N ILE A 10 12.278 8.029 -1.268 1.00 53.34 N ATOM 175 CA ILE A 10 13.149 8.415 -2.372 1.00 34.31 C ATOM 176 C ILE A 10 13.260 9.932 -2.480 1.00 64.30 C ATOM 177 O ILE A 10 14.354 10.491 -2.401 1.00 23.14 O ATOM 178 CB ILE A 10 12.641 7.852 -3.713 1.00 23.34 C ATOM 179 CG1 ILE A 10 12.383 6.348 -3.595 1.00 5.25 C ATOM 180 CG2 ILE A 10 13.644 8.137 -4.820 1.00 42.34 C ATOM 181 CD1 ILE A 10 11.992 5.698 -4.903 1.00 21.41 C ATOM 0 H ILE A 10 11.451 7.502 -1.547 1.00 53.34 H new ATOM 0 HA ILE A 10 14.132 7.995 -2.160 1.00 34.31 H new ATOM 0 HB ILE A 10 11.701 8.344 -3.964 1.00 23.34 H new ATOM 0 HG12 ILE A 10 13.280 5.863 -3.211 1.00 5.25 H new ATOM 0 HG13 ILE A 10 11.592 6.179 -2.864 1.00 5.25 H new ATOM 0 HG21 ILE A 10 13.271 7.733 -5.761 1.00 42.34 H new ATOM 0 HG22 ILE A 10 13.783 9.214 -4.917 1.00 42.34 H new ATOM 0 HG23 ILE A 10 14.598 7.668 -4.576 1.00 42.34 H new ATOM 0 HD11 ILE A 10 11.825 4.633 -4.744 1.00 21.41 H new ATOM 0 HD12 ILE A 10 11.077 6.157 -5.278 1.00 21.41 H new ATOM 0 HD13 ILE A 10 12.792 5.835 -5.631 1.00 21.41 H new ATOM 193 N ARG A 11 12.121 10.592 -2.660 1.00 2.11 N ATOM 194 CA ARG A 11 12.091 12.045 -2.778 1.00 72.12 C ATOM 195 C ARG A 11 12.927 12.511 -3.966 1.00 41.32 C ATOM 196 O ARG A 11 13.499 13.601 -3.947 1.00 51.43 O ATOM 197 CB ARG A 11 12.606 12.693 -1.492 1.00 42.41 C ATOM 198 CG ARG A 11 11.806 12.315 -0.256 1.00 50.53 C ATOM 199 CD ARG A 11 10.322 12.583 -0.451 1.00 34.43 C ATOM 200 NE ARG A 11 10.060 13.968 -0.830 1.00 40.35 N ATOM 201 CZ ARG A 11 8.881 14.562 -0.680 1.00 21.44 C ATOM 202 NH1 ARG A 11 7.861 13.894 -0.159 1.00 71.32 N ATOM 203 NH2 ARG A 11 8.721 15.826 -1.049 1.00 62.03 N ATOM 0 H ARG A 11 11.207 10.144 -2.727 1.00 2.11 H new ATOM 0 HA ARG A 11 11.057 12.350 -2.941 1.00 72.12 H new ATOM 0 HB2 ARG A 11 13.647 12.406 -1.342 1.00 42.41 H new ATOM 0 HB3 ARG A 11 12.588 13.777 -1.609 1.00 42.41 H new ATOM 0 HG2 ARG A 11 11.960 11.260 -0.030 1.00 50.53 H new ATOM 0 HG3 ARG A 11 12.170 12.881 0.602 1.00 50.53 H new ATOM 0 HD2 ARG A 11 9.932 11.917 -1.220 1.00 34.43 H new ATOM 0 HD3 ARG A 11 9.788 12.353 0.471 1.00 34.43 H new ATOM 0 HE ARG A 11 10.825 14.510 -1.232 1.00 40.35 H new ATOM 0 HH11 ARG A 11 7.981 12.922 0.127 1.00 71.32 H new ATOM 0 HH12 ARG A 11 6.957 14.352 -0.045 1.00 71.32 H new ATOM 0 HH21 ARG A 11 9.504 16.344 -1.449 1.00 62.03 H new ATOM 0 HH22 ARG A 11 7.815 16.280 -0.933 1.00 62.03 H new ATOM 217 N LYS A 12 12.994 11.678 -4.999 1.00 44.11 N ATOM 218 CA LYS A 12 13.760 12.004 -6.197 1.00 34.22 C ATOM 219 C LYS A 12 12.978 11.643 -7.456 1.00 43.23 C ATOM 220 O LYS A 12 12.609 12.517 -8.241 1.00 42.20 O ATOM 221 CB LYS A 12 15.100 11.266 -6.187 1.00 23.03 C ATOM 222 CG LYS A 12 16.231 12.067 -5.565 1.00 12.24 C ATOM 223 CD LYS A 12 16.307 11.850 -4.063 1.00 1.44 C ATOM 224 CE LYS A 12 17.666 12.253 -3.510 1.00 33.24 C ATOM 225 NZ LYS A 12 17.828 13.732 -3.459 1.00 51.21 N ATOM 0 H LYS A 12 12.527 10.772 -5.031 1.00 44.11 H new ATOM 0 HA LYS A 12 13.944 13.078 -6.200 1.00 34.22 H new ATOM 0 HB2 LYS A 12 14.986 10.330 -5.640 1.00 23.03 H new ATOM 0 HB3 LYS A 12 15.370 11.006 -7.211 1.00 23.03 H new ATOM 0 HG2 LYS A 12 17.177 11.779 -6.024 1.00 12.24 H new ATOM 0 HG3 LYS A 12 16.085 13.127 -5.774 1.00 12.24 H new ATOM 0 HD2 LYS A 12 15.526 12.429 -3.571 1.00 1.44 H new ATOM 0 HD3 LYS A 12 16.117 10.801 -3.836 1.00 1.44 H new ATOM 0 HE2 LYS A 12 17.788 11.840 -2.509 1.00 33.24 H new ATOM 0 HE3 LYS A 12 18.452 11.823 -4.130 1.00 33.24 H new ATOM 0 HZ1 LYS A 12 18.767 13.965 -3.077 1.00 51.21 H new ATOM 0 HZ2 LYS A 12 17.737 14.124 -4.418 1.00 51.21 H new ATOM 0 HZ3 LYS A 12 17.093 14.141 -2.847 1.00 51.21 H new