USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -129:sc= -0.402 (180deg=-1.43!) USER MOD Single : A 10 THR OG1 : rot -97:sc= 1.24 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc=-0.00647 X(o=-0.0065,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 1.236 -7.518 0.994 1.00 42.11 N ATOM 55 CA LYS A 4 1.080 -8.098 2.323 1.00 43.24 C ATOM 56 C LYS A 4 -0.026 -9.148 2.332 1.00 62.15 C ATOM 57 O LYS A 4 -0.736 -9.308 3.325 1.00 21.22 O ATOM 58 CB LYS A 4 0.767 -7.003 3.346 1.00 64.54 C ATOM 59 CG LYS A 4 0.135 -5.764 2.736 1.00 32.35 C ATOM 60 CD LYS A 4 -0.716 -5.017 3.750 1.00 71.13 C ATOM 61 CE LYS A 4 0.122 -4.505 4.912 1.00 75.35 C ATOM 62 NZ LYS A 4 0.017 -3.027 5.062 1.00 33.53 N ATOM 0 HA LYS A 4 2.018 -8.582 2.593 1.00 43.24 H new ATOM 0 HB2 LYS A 4 0.096 -7.407 4.104 1.00 64.54 H new ATOM 0 HB3 LYS A 4 1.688 -6.718 3.854 1.00 64.54 H new ATOM 0 HG2 LYS A 4 0.916 -5.104 2.358 1.00 32.35 H new ATOM 0 HG3 LYS A 4 -0.480 -6.050 1.883 1.00 32.35 H new ATOM 0 HD2 LYS A 4 -1.214 -4.179 3.262 1.00 71.13 H new ATOM 0 HD3 LYS A 4 -1.498 -5.677 4.127 1.00 71.13 H new ATOM 0 HE2 LYS A 4 -0.202 -4.988 5.834 1.00 75.35 H new ATOM 0 HE3 LYS A 4 1.165 -4.781 4.757 1.00 75.35 H new ATOM 0 HZ1 LYS A 4 0.602 -2.717 5.864 1.00 33.53 H new ATOM 0 HZ2 LYS A 4 0.350 -2.565 4.192 1.00 33.53 H new ATOM 0 HZ3 LYS A 4 -0.975 -2.765 5.235 1.00 33.53 H new ATOM 76 N LEU A 5 -0.166 -9.862 1.220 1.00 31.22 N ATOM 77 CA LEU A 5 -1.185 -10.899 1.101 1.00 73.13 C ATOM 78 C LEU A 5 -1.269 -11.730 2.377 1.00 62.31 C ATOM 79 O LEU A 5 -2.355 -12.115 2.810 1.00 73.03 O ATOM 80 CB LEU A 5 -0.881 -11.806 -0.093 1.00 41.21 C ATOM 81 CG LEU A 5 -1.812 -11.665 -1.298 1.00 1.42 C ATOM 82 CD1 LEU A 5 -1.400 -12.622 -2.406 1.00 11.52 C ATOM 83 CD2 LEU A 5 -3.256 -11.911 -0.887 1.00 74.13 C ATOM 0 H LEU A 5 0.413 -9.742 0.389 1.00 31.22 H new ATOM 0 HA LEU A 5 -2.147 -10.411 0.944 1.00 73.13 H new ATOM 0 HB2 LEU A 5 0.139 -11.609 -0.423 1.00 41.21 H new ATOM 0 HB3 LEU A 5 -0.912 -12.842 0.246 1.00 41.21 H new ATOM 0 HG LEU A 5 -1.732 -10.647 -1.678 1.00 1.42 H new ATOM 0 HD11 LEU A 5 -2.074 -12.507 -3.255 1.00 11.52 H new ATOM 0 HD12 LEU A 5 -0.380 -12.398 -2.719 1.00 11.52 H new ATOM 0 HD13 LEU A 5 -1.450 -13.647 -2.039 1.00 11.52 H new ATOM 0 HD21 LEU A 5 -3.905 -11.807 -1.757 1.00 74.13 H new ATOM 0 HD22 LEU A 5 -3.352 -12.918 -0.481 1.00 74.13 H new ATOM 0 HD23 LEU A 5 -3.547 -11.185 -0.128 1.00 74.13 H new ATOM 95 N PHE A 6 -0.114 -12.002 2.976 1.00 33.33 N ATOM 96 CA PHE A 6 -0.057 -12.787 4.204 1.00 3.22 C ATOM 97 C PHE A 6 0.641 -12.007 5.315 1.00 33.43 C ATOM 98 O PHE A 6 0.665 -12.437 6.468 1.00 10.12 O ATOM 99 CB PHE A 6 0.674 -14.108 3.956 1.00 22.04 C ATOM 100 CG PHE A 6 0.089 -15.267 4.711 1.00 71.41 C ATOM 101 CD1 PHE A 6 0.751 -15.806 5.802 1.00 31.13 C ATOM 102 CD2 PHE A 6 -1.123 -15.819 4.328 1.00 32.02 C ATOM 103 CE1 PHE A 6 0.215 -16.873 6.499 1.00 11.20 C ATOM 104 CE2 PHE A 6 -1.664 -16.885 5.021 1.00 33.42 C ATOM 105 CZ PHE A 6 -0.994 -17.414 6.107 1.00 1.31 C ATOM 0 H PHE A 6 0.794 -11.691 2.631 1.00 33.33 H new ATOM 0 HA PHE A 6 -1.079 -12.999 4.519 1.00 3.22 H new ATOM 0 HB2 PHE A 6 0.652 -14.331 2.889 1.00 22.04 H new ATOM 0 HB3 PHE A 6 1.721 -13.993 4.237 1.00 22.04 H new ATOM 0 HD1 PHE A 6 1.697 -15.388 6.112 1.00 31.13 H new ATOM 0 HD2 PHE A 6 -1.651 -15.411 3.478 1.00 32.02 H new ATOM 0 HE1 PHE A 6 0.741 -17.283 7.349 1.00 11.20 H new ATOM 0 HE2 PHE A 6 -2.611 -17.305 4.714 1.00 33.42 H new ATOM 0 HZ PHE A 6 -1.414 -18.249 6.648 1.00 1.31 H new ATOM 115 N ALA A 7 1.207 -10.859 4.959 1.00 64.43 N ATOM 116 CA ALA A 7 1.904 -10.019 5.925 1.00 40.14 C ATOM 117 C ALA A 7 0.920 -9.337 6.869 1.00 2.21 C ATOM 118 O ALA A 7 1.249 -9.043 8.019 1.00 51.45 O ATOM 119 CB ALA A 7 2.754 -8.982 5.206 1.00 50.24 C ATOM 0 H ALA A 7 1.197 -10.489 4.008 1.00 64.43 H new ATOM 0 HA ALA A 7 2.556 -10.657 6.521 1.00 40.14 H new ATOM 0 HB1 ALA A 7 3.269 -8.362 5.940 1.00 50.24 H new ATOM 0 HB2 ALA A 7 3.488 -9.486 4.578 1.00 50.24 H new ATOM 0 HB3 ALA A 7 2.115 -8.355 4.585 1.00 50.24 H new ATOM 125 N LYS A 8 -0.288 -9.087 6.377 1.00 15.31 N ATOM 126 CA LYS A 8 -1.322 -8.439 7.177 1.00 63.33 C ATOM 127 C LYS A 8 -2.135 -9.470 7.953 1.00 71.45 C ATOM 128 O LYS A 8 -2.565 -9.216 9.078 1.00 54.12 O ATOM 129 CB LYS A 8 -2.247 -7.614 6.280 1.00 11.20 C ATOM 130 CG LYS A 8 -2.828 -8.400 5.118 1.00 73.22 C ATOM 131 CD LYS A 8 -4.335 -8.224 5.023 1.00 24.11 C ATOM 132 CE LYS A 8 -5.037 -8.759 6.262 1.00 72.04 C ATOM 133 NZ LYS A 8 -5.510 -7.661 7.149 1.00 3.41 N ATOM 0 H LYS A 8 -0.576 -9.323 5.427 1.00 15.31 H new ATOM 0 HA LYS A 8 -0.833 -7.776 7.891 1.00 63.33 H new ATOM 0 HB2 LYS A 8 -3.063 -7.216 6.883 1.00 11.20 H new ATOM 0 HB3 LYS A 8 -1.694 -6.760 5.889 1.00 11.20 H new ATOM 0 HG2 LYS A 8 -2.363 -8.073 4.188 1.00 73.22 H new ATOM 0 HG3 LYS A 8 -2.591 -9.457 5.238 1.00 73.22 H new ATOM 0 HD2 LYS A 8 -4.572 -7.168 4.897 1.00 24.11 H new ATOM 0 HD3 LYS A 8 -4.708 -8.742 4.140 1.00 24.11 H new ATOM 0 HE2 LYS A 8 -5.885 -9.374 5.962 1.00 72.04 H new ATOM 0 HE3 LYS A 8 -4.355 -9.405 6.815 1.00 72.04 H new ATOM 0 HZ1 LYS A 8 -5.183 -7.835 8.121 1.00 3.41 H new ATOM 0 HZ2 LYS A 8 -5.129 -6.754 6.812 1.00 3.41 H new ATOM 0 HZ3 LYS A 8 -6.549 -7.626 7.134 1.00 3.41 H new ATOM 147 N ILE A 9 -2.341 -10.634 7.345 1.00 44.02 N ATOM 148 CA ILE A 9 -3.100 -11.704 7.980 1.00 10.54 C ATOM 149 C ILE A 9 -2.317 -12.324 9.133 1.00 50.04 C ATOM 150 O ILE A 9 -2.899 -12.851 10.081 1.00 21.23 O ATOM 151 CB ILE A 9 -3.469 -12.808 6.972 1.00 14.33 C ATOM 152 CG1 ILE A 9 -2.289 -13.759 6.770 1.00 64.52 C ATOM 153 CG2 ILE A 9 -3.895 -12.194 5.647 1.00 52.21 C ATOM 154 CD1 ILE A 9 -2.309 -14.953 7.699 1.00 64.23 C ATOM 0 H ILE A 9 -1.993 -10.860 6.413 1.00 44.02 H new ATOM 0 HA ILE A 9 -4.016 -11.255 8.365 1.00 10.54 H new ATOM 0 HB ILE A 9 -4.307 -13.379 7.371 1.00 14.33 H new ATOM 0 HG12 ILE A 9 -2.289 -14.111 5.739 1.00 64.52 H new ATOM 0 HG13 ILE A 9 -1.360 -13.209 6.919 1.00 64.52 H new ATOM 0 HG21 ILE A 9 -4.153 -12.987 4.945 1.00 52.21 H new ATOM 0 HG22 ILE A 9 -4.762 -11.553 5.805 1.00 52.21 H new ATOM 0 HG23 ILE A 9 -3.075 -11.601 5.240 1.00 52.21 H new ATOM 0 HD11 ILE A 9 -1.443 -15.584 7.499 1.00 64.23 H new ATOM 0 HD12 ILE A 9 -2.277 -14.610 8.733 1.00 64.23 H new ATOM 0 HD13 ILE A 9 -3.221 -15.527 7.535 1.00 64.23 H new ATOM 166 N THR A 10 -0.992 -12.256 9.045 1.00 71.31 N ATOM 167 CA THR A 10 -0.128 -12.810 10.080 1.00 74.33 C ATOM 168 C THR A 10 0.065 -11.820 11.222 1.00 25.24 C ATOM 169 O THR A 10 0.549 -10.707 11.018 1.00 42.43 O ATOM 170 CB THR A 10 1.250 -13.198 9.512 1.00 21.54 C ATOM 171 OG1 THR A 10 1.790 -12.113 8.750 1.00 14.23 O ATOM 172 CG2 THR A 10 1.145 -14.437 8.636 1.00 63.32 C ATOM 0 H THR A 10 -0.494 -11.823 8.267 1.00 71.31 H new ATOM 0 HA THR A 10 -0.621 -13.705 10.459 1.00 74.33 H new ATOM 0 HB THR A 10 1.913 -13.419 10.348 1.00 21.54 H new ATOM 0 HG1 THR A 10 1.608 -12.259 7.798 1.00 14.23 H new ATOM 0 HG21 THR A 10 2.131 -14.692 8.246 1.00 63.32 H new ATOM 0 HG22 THR A 10 0.762 -15.269 9.227 1.00 63.32 H new ATOM 0 HG23 THR A 10 0.467 -14.239 7.806 1.00 63.32 H new ATOM 180 N LYS A 11 -0.314 -12.232 12.427 1.00 33.41 N ATOM 181 CA LYS A 11 -0.181 -11.383 13.604 1.00 4.34 C ATOM 182 C LYS A 11 1.137 -11.653 14.324 1.00 50.03 C ATOM 183 O LYS A 11 1.308 -11.287 15.487 1.00 50.22 O ATOM 184 CB LYS A 11 -1.353 -11.613 14.561 1.00 62.31 C ATOM 185 CG LYS A 11 -1.470 -13.048 15.044 1.00 33.41 C ATOM 186 CD LYS A 11 -0.918 -13.210 16.450 1.00 25.42 C ATOM 187 CE LYS A 11 -1.454 -14.467 17.119 1.00 54.32 C ATOM 188 NZ LYS A 11 -0.723 -14.781 18.378 1.00 55.43 N ATOM 0 H LYS A 11 -0.716 -13.150 12.614 1.00 33.41 H new ATOM 0 HA LYS A 11 -0.189 -10.344 13.273 1.00 4.34 H new ATOM 0 HB2 LYS A 11 -1.241 -10.956 15.424 1.00 62.31 H new ATOM 0 HB3 LYS A 11 -2.280 -11.330 14.062 1.00 62.31 H new ATOM 0 HG2 LYS A 11 -2.516 -13.355 15.025 1.00 33.41 H new ATOM 0 HG3 LYS A 11 -0.932 -13.707 14.363 1.00 33.41 H new ATOM 0 HD2 LYS A 11 0.170 -13.253 16.412 1.00 25.42 H new ATOM 0 HD3 LYS A 11 -1.182 -12.338 17.048 1.00 25.42 H new ATOM 0 HE2 LYS A 11 -2.514 -14.338 17.337 1.00 54.32 H new ATOM 0 HE3 LYS A 11 -1.370 -15.308 16.431 1.00 54.32 H new ATOM 0 HZ1 LYS A 11 -1.118 -15.644 18.803 1.00 55.43 H new ATOM 0 HZ2 LYS A 11 0.284 -14.929 18.167 1.00 55.43 H new ATOM 0 HZ3 LYS A 11 -0.824 -13.989 19.045 1.00 55.43 H new ATOM 202 N LYS A 12 2.067 -12.295 13.624 1.00 12.24 N ATOM 203 CA LYS A 12 3.371 -12.612 14.195 1.00 53.04 C ATOM 204 C LYS A 12 4.445 -11.677 13.648 1.00 24.52 C ATOM 205 O LYS A 12 4.954 -10.816 14.364 1.00 25.31 O ATOM 206 CB LYS A 12 3.742 -14.066 13.893 1.00 43.52 C ATOM 207 CG LYS A 12 2.571 -14.907 13.416 1.00 14.55 C ATOM 208 CD LYS A 12 2.878 -16.392 13.504 1.00 3.13 C ATOM 209 CE LYS A 12 2.633 -16.930 14.906 1.00 70.04 C ATOM 210 NZ LYS A 12 1.430 -17.807 14.961 1.00 44.35 N ATOM 0 H LYS A 12 1.942 -12.606 12.661 1.00 12.24 H new ATOM 0 HA LYS A 12 3.311 -12.476 15.275 1.00 53.04 H new ATOM 0 HB2 LYS A 12 4.523 -14.082 13.133 1.00 43.52 H new ATOM 0 HB3 LYS A 12 4.162 -14.519 14.791 1.00 43.52 H new ATOM 0 HG2 LYS A 12 1.691 -14.680 14.017 1.00 14.55 H new ATOM 0 HG3 LYS A 12 2.330 -14.645 12.386 1.00 14.55 H new ATOM 0 HD2 LYS A 12 2.258 -16.936 12.791 1.00 3.13 H new ATOM 0 HD3 LYS A 12 3.916 -16.567 13.222 1.00 3.13 H new ATOM 0 HE2 LYS A 12 3.507 -17.491 15.238 1.00 70.04 H new ATOM 0 HE3 LYS A 12 2.507 -16.097 15.598 1.00 70.04 H new ATOM 0 HZ1 LYS A 12 1.297 -18.153 15.933 1.00 44.35 H new ATOM 0 HZ2 LYS A 12 0.592 -17.265 14.669 1.00 44.35 H new ATOM 0 HZ3 LYS A 12 1.560 -18.616 14.320 1.00 44.35 H new ATOM 224 N ASN A 13 4.784 -11.853 12.375 1.00 23.11 N ATOM 225 CA ASN A 13 5.798 -11.024 11.733 1.00 60.43 C ATOM 226 C ASN A 13 5.377 -9.558 11.725 1.00 73.14 C ATOM 227 O ASN A 13 6.205 -8.665 11.551 1.00 42.11 O ATOM 228 CB ASN A 13 6.046 -11.503 10.301 1.00 72.41 C ATOM 229 CG ASN A 13 7.439 -12.074 10.115 1.00 54.20 C ATOM 230 OD1 ASN A 13 7.601 -13.250 9.790 1.00 44.15 O ATOM 231 ND2 ASN A 13 8.452 -11.240 10.322 1.00 74.42 N ATOM 0 H ASN A 13 4.372 -12.562 11.768 1.00 23.11 H new ATOM 0 HA ASN A 13 6.722 -11.115 12.305 1.00 60.43 H new ATOM 0 HB2 ASN A 13 5.308 -12.262 10.042 1.00 72.41 H new ATOM 0 HB3 ASN A 13 5.903 -10.670 9.612 1.00 72.41 H new ATOM 0 HD21 ASN A 13 9.412 -11.567 10.213 1.00 74.42 H new ATOM 0 HD22 ASN A 13 8.270 -10.273 10.590 1.00 74.42 H new ATOM 238 N MET A 14 4.083 -9.319 11.914 1.00 3.33 N ATOM 239 CA MET A 14 3.552 -7.961 11.931 1.00 43.54 C ATOM 240 C MET A 14 3.906 -7.254 13.236 1.00 70.25 C ATOM 241 O MET A 14 4.488 -6.170 13.227 1.00 25.32 O ATOM 242 CB MET A 14 2.034 -7.981 11.744 1.00 70.43 C ATOM 243 CG MET A 14 1.441 -6.617 11.430 1.00 24.14 C ATOM 244 SD MET A 14 0.861 -6.486 9.728 1.00 20.14 S ATOM 245 CE MET A 14 1.287 -4.787 9.355 1.00 14.23 C ATOM 0 H MET A 14 3.384 -10.048 12.057 1.00 3.33 H new ATOM 0 HA MET A 14 4.005 -7.411 11.106 1.00 43.54 H new ATOM 0 HB2 MET A 14 1.785 -8.671 10.937 1.00 70.43 H new ATOM 0 HB3 MET A 14 1.570 -8.370 12.650 1.00 70.43 H new ATOM 0 HG2 MET A 14 0.611 -6.421 12.109 1.00 24.14 H new ATOM 0 HG3 MET A 14 2.191 -5.848 11.614 1.00 24.14 H new ATOM 0 HE1 MET A 14 0.990 -4.553 8.333 1.00 14.23 H new ATOM 0 HE2 MET A 14 0.768 -4.122 10.045 1.00 14.23 H new ATOM 0 HE3 MET A 14 2.363 -4.650 9.460 1.00 14.23 H new ATOM 255 N ALA A 15 3.550 -7.876 14.355 1.00 14.40 N ATOM 256 CA ALA A 15 3.831 -7.307 15.667 1.00 2.22 C ATOM 257 C ALA A 15 5.288 -6.871 15.775 1.00 4.43 C ATOM 258 O ALA A 15 5.627 -5.992 16.569 1.00 33.23 O ATOM 259 CB ALA A 15 3.496 -8.311 16.760 1.00 3.34 C ATOM 0 H ALA A 15 3.067 -8.774 14.379 1.00 14.40 H new ATOM 0 HA ALA A 15 3.204 -6.424 15.795 1.00 2.22 H new ATOM 0 HB1 ALA A 15 3.711 -7.873 17.735 1.00 3.34 H new ATOM 0 HB2 ALA A 15 2.439 -8.571 16.704 1.00 3.34 H new ATOM 0 HB3 ALA A 15 4.098 -9.210 16.626 1.00 3.34 H new ATOM 265 N HIS A 16 6.148 -7.490 14.972 1.00 31.04 N ATOM 266 CA HIS A 16 7.570 -7.165 14.978 1.00 32.23 C ATOM 267 C HIS A 16 7.792 -5.692 14.651 1.00 51.42 C ATOM 268 O HIS A 16 8.849 -5.133 14.946 1.00 72.02 O ATOM 269 CB HIS A 16 8.319 -8.041 13.974 1.00 71.41 C ATOM 270 CG HIS A 16 9.286 -8.991 14.611 1.00 11.25 C ATOM 271 ND1 HIS A 16 9.525 -10.259 14.127 1.00 23.51 N ATOM 272 CD2 HIS A 16 10.077 -8.850 15.700 1.00 4.14 C ATOM 273 CE1 HIS A 16 10.421 -10.859 14.892 1.00 53.54 C ATOM 274 NE2 HIS A 16 10.772 -10.024 15.853 1.00 24.34 N ATOM 0 H HIS A 16 5.885 -8.219 14.309 1.00 31.04 H new ATOM 0 HA HIS A 16 7.958 -7.359 15.978 1.00 32.23 H new ATOM 0 HB2 HIS A 16 7.595 -8.610 13.390 1.00 71.41 H new ATOM 0 HB3 HIS A 16 8.858 -7.400 13.277 1.00 71.41 H new ATOM 0 HD2 HIS A 16 10.148 -7.977 16.331 1.00 4.14 H new ATOM 0 HE1 HIS A 16 10.801 -11.861 14.755 1.00 53.54 H new ATOM 0 HE2 HIS A 16 11.450 -10.220 16.590 1.00 24.34 H new