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+ 172:sc= 0 (180deg=-0.0829) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -106:sc= 1.27 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 X(o=0,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 X(o=0,f=-0.00019) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 -0.404 -6.899 1.058 1.00 74.13 N ATOM 55 CA LYS A 4 -0.361 -7.544 2.365 1.00 43.13 C ATOM 56 C LYS A 4 -0.875 -8.978 2.282 1.00 41.53 C ATOM 57 O LYS A 4 -1.421 -9.509 3.250 1.00 61.15 O ATOM 58 CB LYS A 4 -1.192 -6.750 3.376 1.00 64.53 C ATOM 59 CG LYS A 4 -2.401 -6.064 2.764 1.00 45.10 C ATOM 60 CD LYS A 4 -3.499 -7.060 2.431 1.00 24.14 C ATOM 61 CE LYS A 4 -4.624 -6.407 1.644 1.00 12.22 C ATOM 62 NZ LYS A 4 -5.789 -6.078 2.511 1.00 34.24 N ATOM 0 HA LYS A 4 0.677 -7.568 2.696 1.00 43.13 H new ATOM 0 HB2 LYS A 4 -1.527 -7.422 4.166 1.00 64.53 H new ATOM 0 HB3 LYS A 4 -0.557 -5.998 3.845 1.00 64.53 H new ATOM 0 HG2 LYS A 4 -2.785 -5.316 3.457 1.00 45.10 H new ATOM 0 HG3 LYS A 4 -2.101 -5.536 1.859 1.00 45.10 H new ATOM 0 HD2 LYS A 4 -3.081 -7.885 1.854 1.00 24.14 H new ATOM 0 HD3 LYS A 4 -3.897 -7.485 3.352 1.00 24.14 H new ATOM 0 HE2 LYS A 4 -4.255 -5.497 1.170 1.00 12.22 H new ATOM 0 HE3 LYS A 4 -4.944 -7.075 0.845 1.00 12.22 H new ATOM 0 HZ1 LYS A 4 -6.476 -5.515 1.970 1.00 34.24 H new ATOM 0 HZ2 LYS A 4 -6.240 -6.957 2.835 1.00 34.24 H new ATOM 0 HZ3 LYS A 4 -5.466 -5.531 3.334 1.00 34.24 H new ATOM 76 N LEU A 5 -0.696 -9.599 1.121 1.00 12.13 N ATOM 77 CA LEU A 5 -1.141 -10.973 0.913 1.00 41.44 C ATOM 78 C LEU A 5 -0.834 -11.836 2.132 1.00 4.31 C ATOM 79 O LEU A 5 -1.604 -12.730 2.483 1.00 63.02 O ATOM 80 CB LEU A 5 -0.469 -11.564 -0.328 1.00 23.24 C ATOM 81 CG LEU A 5 -1.328 -11.627 -1.591 1.00 44.42 C ATOM 82 CD1 LEU A 5 -2.434 -12.659 -1.434 1.00 43.53 C ATOM 83 CD2 LEU A 5 -1.913 -10.258 -1.906 1.00 53.11 C ATOM 0 H LEU A 5 -0.246 -9.174 0.310 1.00 12.13 H new ATOM 0 HA LEU A 5 -2.221 -10.961 0.764 1.00 41.44 H new ATOM 0 HB2 LEU A 5 0.423 -10.977 -0.548 1.00 23.24 H new ATOM 0 HB3 LEU A 5 -0.135 -12.574 -0.089 1.00 23.24 H new ATOM 0 HG LEU A 5 -0.694 -11.930 -2.424 1.00 44.42 H new ATOM 0 HD11 LEU A 5 -3.035 -12.689 -2.343 1.00 43.53 H new ATOM 0 HD12 LEU A 5 -1.994 -13.640 -1.257 1.00 43.53 H new ATOM 0 HD13 LEU A 5 -3.067 -12.388 -0.589 1.00 43.53 H new ATOM 0 HD21 LEU A 5 -2.522 -10.321 -2.808 1.00 53.11 H new ATOM 0 HD22 LEU A 5 -2.533 -9.927 -1.073 1.00 53.11 H new ATOM 0 HD23 LEU A 5 -1.104 -9.544 -2.063 1.00 53.11 H new ATOM 95 N PHE A 6 0.296 -11.560 2.776 1.00 72.30 N ATOM 96 CA PHE A 6 0.705 -12.311 3.958 1.00 53.34 C ATOM 97 C PHE A 6 0.912 -11.379 5.148 1.00 21.55 C ATOM 98 O PHE A 6 1.093 -11.831 6.279 1.00 44.12 O ATOM 99 CB PHE A 6 1.991 -13.089 3.674 1.00 43.41 C ATOM 100 CG PHE A 6 2.072 -14.399 4.403 1.00 65.42 C ATOM 101 CD1 PHE A 6 2.910 -14.548 5.497 1.00 73.23 C ATOM 102 CD2 PHE A 6 1.312 -15.483 3.994 1.00 51.13 C ATOM 103 CE1 PHE A 6 2.986 -15.753 6.170 1.00 4.00 C ATOM 104 CE2 PHE A 6 1.384 -16.690 4.663 1.00 1.22 C ATOM 105 CZ PHE A 6 2.223 -16.825 5.752 1.00 63.41 C ATOM 0 H PHE A 6 0.944 -10.823 2.500 1.00 72.30 H new ATOM 0 HA PHE A 6 -0.090 -13.015 4.204 1.00 53.34 H new ATOM 0 HB2 PHE A 6 2.065 -13.273 2.602 1.00 43.41 H new ATOM 0 HB3 PHE A 6 2.847 -12.474 3.952 1.00 43.41 H new ATOM 0 HD1 PHE A 6 3.510 -13.713 5.827 1.00 73.23 H new ATOM 0 HD2 PHE A 6 0.656 -15.383 3.142 1.00 51.13 H new ATOM 0 HE1 PHE A 6 3.642 -15.856 7.022 1.00 4.00 H new ATOM 0 HE2 PHE A 6 0.785 -17.527 4.335 1.00 1.22 H new ATOM 0 HZ PHE A 6 2.282 -17.768 6.276 1.00 63.41 H new ATOM 115 N ALA A 7 0.885 -10.077 4.885 1.00 34.13 N ATOM 116 CA ALA A 7 1.068 -9.082 5.934 1.00 10.32 C ATOM 117 C ALA A 7 -0.163 -8.995 6.830 1.00 53.54 C ATOM 118 O ALA A 7 -0.066 -8.641 8.005 1.00 43.53 O ATOM 119 CB ALA A 7 1.376 -7.723 5.324 1.00 45.41 C ATOM 0 H ALA A 7 0.738 -9.687 3.954 1.00 34.13 H new ATOM 0 HA ALA A 7 1.912 -9.391 6.550 1.00 10.32 H new ATOM 0 HB1 ALA A 7 1.510 -6.989 6.119 1.00 45.41 H new ATOM 0 HB2 ALA A 7 2.289 -7.788 4.732 1.00 45.41 H new ATOM 0 HB3 ALA A 7 0.550 -7.416 4.683 1.00 45.41 H new ATOM 125 N LYS A 8 -1.322 -9.319 6.267 1.00 55.32 N ATOM 126 CA LYS A 8 -2.574 -9.278 7.014 1.00 51.13 C ATOM 127 C LYS A 8 -2.841 -10.613 7.702 1.00 40.14 C ATOM 128 O LYS A 8 -3.431 -10.658 8.782 1.00 42.04 O ATOM 129 CB LYS A 8 -3.737 -8.931 6.081 1.00 11.04 C ATOM 130 CG LYS A 8 -3.864 -9.868 4.893 1.00 50.13 C ATOM 131 CD LYS A 8 -5.291 -10.361 4.721 1.00 11.31 C ATOM 132 CE LYS A 8 -6.249 -9.211 4.452 1.00 53.35 C ATOM 133 NZ LYS A 8 -7.348 -9.157 5.456 1.00 43.13 N ATOM 0 H LYS A 8 -1.421 -9.613 5.295 1.00 55.32 H new ATOM 0 HA LYS A 8 -2.487 -8.506 7.779 1.00 51.13 H new ATOM 0 HB2 LYS A 8 -4.667 -8.951 6.650 1.00 11.04 H new ATOM 0 HB3 LYS A 8 -3.608 -7.912 5.717 1.00 11.04 H new ATOM 0 HG2 LYS A 8 -3.544 -9.353 3.987 1.00 50.13 H new ATOM 0 HG3 LYS A 8 -3.198 -10.720 5.028 1.00 50.13 H new ATOM 0 HD2 LYS A 8 -5.334 -11.073 3.896 1.00 11.31 H new ATOM 0 HD3 LYS A 8 -5.604 -10.894 5.619 1.00 11.31 H new ATOM 0 HE2 LYS A 8 -5.699 -8.270 4.465 1.00 53.35 H new ATOM 0 HE3 LYS A 8 -6.674 -9.318 3.454 1.00 53.35 H new ATOM 0 HZ1 LYS A 8 -7.979 -8.360 5.237 1.00 43.13 H new ATOM 0 HZ2 LYS A 8 -7.889 -10.045 5.427 1.00 43.13 H new ATOM 0 HZ3 LYS A 8 -6.944 -9.029 6.406 1.00 43.13 H new ATOM 147 N ILE A 9 -2.402 -11.697 7.070 1.00 12.44 N ATOM 148 CA ILE A 9 -2.592 -13.032 7.624 1.00 41.31 C ATOM 149 C ILE A 9 -1.656 -13.276 8.803 1.00 72.12 C ATOM 150 O ILE A 9 -1.959 -14.066 9.698 1.00 72.23 O ATOM 151 CB ILE A 9 -2.355 -14.121 6.561 1.00 54.42 C ATOM 152 CG1 ILE A 9 -0.860 -14.414 6.424 1.00 20.31 C ATOM 153 CG2 ILE A 9 -2.941 -13.692 5.224 1.00 41.43 C ATOM 154 CD1 ILE A 9 -0.378 -15.528 7.327 1.00 2.44 C ATOM 0 H ILE A 9 -1.913 -11.677 6.175 1.00 12.44 H new ATOM 0 HA ILE A 9 -3.625 -13.088 7.966 1.00 41.31 H new ATOM 0 HB ILE A 9 -2.857 -15.034 6.880 1.00 54.42 H new ATOM 0 HG12 ILE A 9 -0.643 -14.677 5.389 1.00 20.31 H new ATOM 0 HG13 ILE A 9 -0.298 -13.507 6.647 1.00 20.31 H new ATOM 0 HG21 ILE A 9 -2.766 -14.472 4.483 1.00 41.43 H new ATOM 0 HG22 ILE A 9 -4.013 -13.529 5.332 1.00 41.43 H new ATOM 0 HG23 ILE A 9 -2.464 -12.768 4.898 1.00 41.43 H new ATOM 0 HD11 ILE A 9 0.691 -15.681 7.177 1.00 2.44 H new ATOM 0 HD12 ILE A 9 -0.564 -15.259 8.367 1.00 2.44 H new ATOM 0 HD13 ILE A 9 -0.913 -16.447 7.089 1.00 2.44 H new ATOM 166 N THR A 10 -0.517 -12.591 8.799 1.00 64.31 N ATOM 167 CA THR A 10 0.464 -12.733 9.868 1.00 52.12 C ATOM 168 C THR A 10 0.137 -11.813 11.039 1.00 62.41 C ATOM 169 O THR A 10 0.067 -10.594 10.884 1.00 62.02 O ATOM 170 CB THR A 10 1.888 -12.424 9.369 1.00 52.44 C ATOM 171 OG1 THR A 10 1.895 -11.189 8.643 1.00 61.45 O ATOM 172 CG2 THR A 10 2.405 -13.544 8.479 1.00 32.11 C ATOM 0 H THR A 10 -0.251 -11.932 8.067 1.00 64.31 H new ATOM 0 HA THR A 10 0.421 -13.770 10.201 1.00 52.12 H new ATOM 0 HB THR A 10 2.543 -12.339 10.236 1.00 52.44 H new ATOM 0 HG1 THR A 10 1.981 -11.374 7.684 1.00 61.45 H new ATOM 0 HG21 THR A 10 3.412 -13.303 8.139 1.00 32.11 H new ATOM 0 HG22 THR A 10 2.426 -14.477 9.043 1.00 32.11 H new ATOM 0 HG23 THR A 10 1.748 -13.656 7.617 1.00 32.11 H new ATOM 180 N LYS A 11 -0.062 -12.405 12.212 1.00 44.10 N ATOM 181 CA LYS A 11 -0.379 -11.639 13.411 1.00 30.25 C ATOM 182 C LYS A 11 0.679 -11.853 14.490 1.00 74.45 C ATOM 183 O LYS A 11 0.456 -11.550 15.662 1.00 74.32 O ATOM 184 CB LYS A 11 -1.756 -12.038 13.947 1.00 71.24 C ATOM 185 CG LYS A 11 -2.002 -13.537 13.936 1.00 60.14 C ATOM 186 CD LYS A 11 -1.180 -14.245 14.999 1.00 5.13 C ATOM 187 CE LYS A 11 -2.024 -15.231 15.792 1.00 2.33 C ATOM 188 NZ LYS A 11 -2.614 -14.604 17.007 1.00 0.23 N ATOM 0 H LYS A 11 -0.009 -13.413 12.358 1.00 44.10 H new ATOM 0 HA LYS A 11 -0.392 -10.582 13.143 1.00 30.25 H new ATOM 0 HB2 LYS A 11 -1.860 -11.669 14.967 1.00 71.24 H new ATOM 0 HB3 LYS A 11 -2.525 -11.548 13.350 1.00 71.24 H new ATOM 0 HG2 LYS A 11 -3.061 -13.734 14.103 1.00 60.14 H new ATOM 0 HG3 LYS A 11 -1.753 -13.940 12.954 1.00 60.14 H new ATOM 0 HD2 LYS A 11 -0.350 -14.772 14.528 1.00 5.13 H new ATOM 0 HD3 LYS A 11 -0.747 -13.509 15.676 1.00 5.13 H new ATOM 0 HE2 LYS A 11 -2.822 -15.617 15.158 1.00 2.33 H new ATOM 0 HE3 LYS A 11 -1.409 -16.082 16.085 1.00 2.33 H new ATOM 0 HZ1 LYS A 11 -3.182 -15.308 17.520 1.00 0.23 H new ATOM 0 HZ2 LYS A 11 -1.852 -14.258 17.624 1.00 0.23 H new ATOM 0 HZ3 LYS A 11 -3.221 -13.807 16.727 1.00 0.23 H new ATOM 202 N LYS A 12 1.831 -12.376 14.085 1.00 23.45 N ATOM 203 CA LYS A 12 2.925 -12.629 15.016 1.00 43.23 C ATOM 204 C LYS A 12 4.018 -11.574 14.870 1.00 73.21 C ATOM 205 O LYS A 12 4.198 -10.729 15.746 1.00 63.35 O ATOM 206 CB LYS A 12 3.512 -14.022 14.779 1.00 61.20 C ATOM 207 CG LYS A 12 2.630 -14.916 13.924 1.00 24.34 C ATOM 208 CD LYS A 12 3.048 -16.374 14.027 1.00 43.42 C ATOM 209 CE LYS A 12 1.864 -17.308 13.834 1.00 72.02 C ATOM 210 NZ LYS A 12 2.293 -18.662 13.386 1.00 54.11 N ATOM 0 H LYS A 12 2.032 -12.633 13.119 1.00 23.45 H new ATOM 0 HA LYS A 12 2.526 -12.577 16.029 1.00 43.23 H new ATOM 0 HB2 LYS A 12 4.485 -13.920 14.299 1.00 61.20 H new ATOM 0 HB3 LYS A 12 3.680 -14.505 15.742 1.00 61.20 H new ATOM 0 HG2 LYS A 12 1.591 -14.811 14.238 1.00 24.34 H new ATOM 0 HG3 LYS A 12 2.683 -14.594 12.884 1.00 24.34 H new ATOM 0 HD2 LYS A 12 3.809 -16.589 13.277 1.00 43.42 H new ATOM 0 HD3 LYS A 12 3.501 -16.556 15.002 1.00 43.42 H new ATOM 0 HE2 LYS A 12 1.312 -17.393 14.770 1.00 72.02 H new ATOM 0 HE3 LYS A 12 1.181 -16.882 13.099 1.00 72.02 H new ATOM 0 HZ1 LYS A 12 1.457 -19.269 13.266 1.00 54.11 H new ATOM 0 HZ2 LYS A 12 2.798 -18.584 12.480 1.00 54.11 H new ATOM 0 HZ3 LYS A 12 2.924 -19.080 14.099 1.00 54.11 H new ATOM 224 N ASN A 13 4.742 -11.629 13.757 1.00 25.41 N ATOM 225 CA ASN A 13 5.817 -10.678 13.497 1.00 54.23 C ATOM 226 C ASN A 13 5.274 -9.254 13.416 1.00 24.11 C ATOM 227 O ASN A 13 6.023 -8.286 13.545 1.00 11.12 O ATOM 228 CB ASN A 13 6.538 -11.035 12.196 1.00 62.13 C ATOM 229 CG ASN A 13 7.970 -11.475 12.431 1.00 63.10 C ATOM 230 OD1 ASN A 13 8.914 -10.808 12.007 1.00 0.44 O ATOM 231 ND2 ASN A 13 8.138 -12.604 13.109 1.00 23.34 N ATOM 0 H ASN A 13 4.604 -12.322 13.021 1.00 25.41 H new ATOM 0 HA ASN A 13 6.525 -10.732 14.324 1.00 54.23 H new ATOM 0 HB2 ASN A 13 5.994 -11.832 11.689 1.00 62.13 H new ATOM 0 HB3 ASN A 13 6.531 -10.172 11.531 1.00 62.13 H new ATOM 0 HD21 ASN A 13 9.079 -12.951 13.297 1.00 23.34 H new ATOM 0 HD22 ASN A 13 7.326 -13.125 13.442 1.00 23.34 H new ATOM 238 N MET A 14 3.968 -9.135 13.202 1.00 20.53 N ATOM 239 CA MET A 14 3.325 -7.830 13.106 1.00 2.04 C ATOM 240 C MET A 14 3.531 -7.027 14.387 1.00 32.42 C ATOM 241 O MET A 14 3.999 -5.890 14.349 1.00 22.14 O ATOM 242 CB MET A 14 1.830 -7.993 12.828 1.00 72.34 C ATOM 243 CG MET A 14 1.139 -6.697 12.436 1.00 4.23 C ATOM 244 SD MET A 14 0.594 -6.691 10.718 1.00 61.53 S ATOM 245 CE MET A 14 -1.151 -6.339 10.917 1.00 4.32 C ATOM 0 H MET A 14 3.334 -9.927 13.092 1.00 20.53 H new ATOM 0 HA MET A 14 3.784 -7.287 12.280 1.00 2.04 H new ATOM 0 HB2 MET A 14 1.695 -8.723 12.030 1.00 72.34 H new ATOM 0 HB3 MET A 14 1.346 -8.399 13.716 1.00 72.34 H new ATOM 0 HG2 MET A 14 0.279 -6.538 13.086 1.00 4.23 H new ATOM 0 HG3 MET A 14 1.821 -5.863 12.599 1.00 4.23 H new ATOM 0 HE1 MET A 14 -1.629 -6.303 9.938 1.00 4.32 H new ATOM 0 HE2 MET A 14 -1.614 -7.122 11.518 1.00 4.32 H new ATOM 0 HE3 MET A 14 -1.274 -5.378 11.416 1.00 4.32 H new ATOM 255 N ALA A 15 3.177 -7.627 15.519 1.00 21.02 N ATOM 256 CA ALA A 15 3.325 -6.968 16.811 1.00 33.31 C ATOM 257 C ALA A 15 4.782 -6.958 17.259 1.00 63.12 C ATOM 258 O ALA A 15 5.110 -6.444 18.329 1.00 61.41 O ATOM 259 CB ALA A 15 2.455 -7.653 17.855 1.00 53.30 C ATOM 0 H ALA A 15 2.786 -8.568 15.567 1.00 21.02 H new ATOM 0 HA ALA A 15 2.999 -5.934 16.703 1.00 33.31 H new ATOM 0 HB1 ALA A 15 2.575 -7.151 18.815 1.00 53.30 H new ATOM 0 HB2 ALA A 15 1.410 -7.603 17.548 1.00 53.30 H new ATOM 0 HB3 ALA A 15 2.755 -8.696 17.951 1.00 53.30 H new ATOM 265 N HIS A 16 5.654 -7.529 16.434 1.00 61.33 N ATOM 266 CA HIS A 16 7.078 -7.586 16.745 1.00 11.14 C ATOM 267 C HIS A 16 7.857 -6.570 15.915 1.00 14.01 C ATOM 268 O HIS A 16 8.993 -6.227 16.242 1.00 21.45 O ATOM 269 CB HIS A 16 7.621 -8.992 16.493 1.00 64.54 C ATOM 270 CG HIS A 16 8.063 -9.697 17.738 1.00 12.14 C ATOM 271 ND1 HIS A 16 7.263 -10.588 18.423 1.00 43.13 N ATOM 272 CD2 HIS A 16 9.230 -9.639 18.422 1.00 15.42 C ATOM 273 CE1 HIS A 16 7.918 -11.046 19.474 1.00 5.14 C ATOM 274 NE2 HIS A 16 9.114 -10.486 19.497 1.00 44.22 N ATOM 0 H HIS A 16 5.399 -7.959 15.545 1.00 61.33 H new ATOM 0 HA HIS A 16 7.204 -7.340 17.799 1.00 11.14 H new ATOM 0 HB2 HIS A 16 6.851 -9.587 16.003 1.00 64.54 H new ATOM 0 HB3 HIS A 16 8.463 -8.929 15.803 1.00 64.54 H new ATOM 0 HD2 HIS A 16 10.091 -9.039 18.169 1.00 15.42 H new ATOM 0 HE1 HIS A 16 7.540 -11.758 20.193 1.00 5.14 H new ATOM 0 HE2 HIS A 16 9.834 -10.655 20.199 1.00 44.22 H new