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+ -131:sc= -0.456 (180deg=-1.48!) USER MOD Single : A 10 THR OG1 : rot -98:sc= 1.2 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=-0.000807 K(o=-0.00081,f=-0.64) 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) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 1.766 -4.853 1.688 1.00 45.43 N ATOM 55 CA LYS A 4 1.504 -5.656 2.876 1.00 71.34 C ATOM 56 C LYS A 4 0.875 -6.994 2.499 1.00 13.15 C ATOM 57 O LYS A 4 0.052 -7.535 3.240 1.00 52.53 O ATOM 58 CB LYS A 4 0.583 -4.899 3.835 1.00 21.33 C ATOM 59 CG LYS A 4 -0.287 -3.860 3.150 1.00 0.44 C ATOM 60 CD LYS A 4 -1.571 -3.611 3.923 1.00 13.42 C ATOM 61 CE LYS A 4 -1.287 -3.074 5.318 1.00 54.32 C ATOM 62 NZ LYS A 4 -2.140 -1.897 5.643 1.00 10.12 N ATOM 0 HA LYS A 4 2.455 -5.848 3.372 1.00 71.34 H new ATOM 0 HB2 LYS A 4 -0.058 -5.614 4.350 1.00 21.33 H new ATOM 0 HB3 LYS A 4 1.189 -4.408 4.596 1.00 21.33 H new ATOM 0 HG2 LYS A 4 0.267 -2.927 3.053 1.00 0.44 H new ATOM 0 HG3 LYS A 4 -0.528 -4.194 2.141 1.00 0.44 H new ATOM 0 HD2 LYS A 4 -2.193 -2.901 3.378 1.00 13.42 H new ATOM 0 HD3 LYS A 4 -2.138 -4.539 3.998 1.00 13.42 H new ATOM 0 HE2 LYS A 4 -1.459 -3.861 6.052 1.00 54.32 H new ATOM 0 HE3 LYS A 4 -0.236 -2.793 5.392 1.00 54.32 H new ATOM 0 HZ1 LYS A 4 -1.917 -1.560 6.601 1.00 10.12 H new ATOM 0 HZ2 LYS A 4 -1.958 -1.136 4.958 1.00 10.12 H new ATOM 0 HZ3 LYS A 4 -3.142 -2.171 5.597 1.00 10.12 H new ATOM 76 N LEU A 5 1.267 -7.524 1.346 1.00 3.43 N ATOM 77 CA LEU A 5 0.743 -8.800 0.873 1.00 53.24 C ATOM 78 C LEU A 5 0.707 -9.826 2.000 1.00 23.32 C ATOM 79 O LEU A 5 -0.195 -10.662 2.065 1.00 4.00 O ATOM 80 CB LEU A 5 1.594 -9.326 -0.285 1.00 11.45 C ATOM 81 CG LEU A 5 2.959 -9.900 0.094 1.00 64.52 C ATOM 82 CD1 LEU A 5 3.541 -10.699 -1.062 1.00 63.12 C ATOM 83 CD2 LEU A 5 3.911 -8.787 0.508 1.00 73.14 C ATOM 0 H LEU A 5 1.946 -7.090 0.721 1.00 3.43 H new ATOM 0 HA LEU A 5 -0.276 -8.638 0.522 1.00 53.24 H new ATOM 0 HB2 LEU A 5 1.028 -10.100 -0.804 1.00 11.45 H new ATOM 0 HB3 LEU A 5 1.748 -8.513 -0.995 1.00 11.45 H new ATOM 0 HG LEU A 5 2.826 -10.571 0.943 1.00 64.52 H new ATOM 0 HD11 LEU A 5 4.513 -11.100 -0.774 1.00 63.12 H new ATOM 0 HD12 LEU A 5 2.869 -11.520 -1.312 1.00 63.12 H new ATOM 0 HD13 LEU A 5 3.659 -10.050 -1.930 1.00 63.12 H new ATOM 0 HD21 LEU A 5 4.877 -9.215 0.774 1.00 73.14 H new ATOM 0 HD22 LEU A 5 4.039 -8.090 -0.321 1.00 73.14 H new ATOM 0 HD23 LEU A 5 3.500 -8.257 1.367 1.00 73.14 H new ATOM 95 N PHE A 6 1.693 -9.756 2.888 1.00 23.24 N ATOM 96 CA PHE A 6 1.774 -10.679 4.015 1.00 45.31 C ATOM 97 C PHE A 6 1.818 -9.919 5.338 1.00 63.24 C ATOM 98 O PHE A 6 1.713 -10.513 6.410 1.00 20.13 O ATOM 99 CB PHE A 6 3.012 -11.569 3.884 1.00 73.40 C ATOM 100 CG PHE A 6 2.808 -12.960 4.413 1.00 74.32 C ATOM 101 CD1 PHE A 6 3.378 -13.350 5.614 1.00 15.52 C ATOM 102 CD2 PHE A 6 2.046 -13.879 3.708 1.00 3.21 C ATOM 103 CE1 PHE A 6 3.191 -14.629 6.104 1.00 45.41 C ATOM 104 CE2 PHE A 6 1.856 -15.159 4.193 1.00 64.01 C ATOM 105 CZ PHE A 6 2.431 -15.535 5.392 1.00 53.24 C ATOM 0 H PHE A 6 2.447 -9.070 2.849 1.00 23.24 H new ATOM 0 HA PHE A 6 0.882 -11.305 4.005 1.00 45.31 H new ATOM 0 HB2 PHE A 6 3.299 -11.626 2.834 1.00 73.40 H new ATOM 0 HB3 PHE A 6 3.842 -11.104 4.416 1.00 73.40 H new ATOM 0 HD1 PHE A 6 3.976 -12.646 6.174 1.00 15.52 H new ATOM 0 HD2 PHE A 6 1.596 -13.591 2.769 1.00 3.21 H new ATOM 0 HE1 PHE A 6 3.639 -14.919 7.043 1.00 45.41 H new ATOM 0 HE2 PHE A 6 1.259 -15.865 3.635 1.00 64.01 H new ATOM 0 HZ PHE A 6 2.286 -16.536 5.771 1.00 53.24 H new ATOM 115 N ALA A 7 1.975 -8.602 5.252 1.00 62.30 N ATOM 116 CA ALA A 7 2.032 -7.761 6.441 1.00 53.22 C ATOM 117 C ALA A 7 0.662 -7.652 7.102 1.00 51.32 C ATOM 118 O ALA A 7 0.559 -7.499 8.319 1.00 34.42 O ATOM 119 CB ALA A 7 2.560 -6.379 6.085 1.00 54.03 C ATOM 0 H ALA A 7 2.065 -8.095 4.372 1.00 62.30 H new ATOM 0 HA ALA A 7 2.714 -8.226 7.153 1.00 53.22 H new ATOM 0 HB1 ALA A 7 2.597 -5.761 6.982 1.00 54.03 H new ATOM 0 HB2 ALA A 7 3.562 -6.469 5.665 1.00 54.03 H new ATOM 0 HB3 ALA A 7 1.900 -5.915 5.352 1.00 54.03 H new ATOM 125 N LYS A 8 -0.389 -7.730 6.292 1.00 44.21 N ATOM 126 CA LYS A 8 -1.753 -7.640 6.797 1.00 33.44 C ATOM 127 C LYS A 8 -2.263 -9.010 7.234 1.00 25.30 C ATOM 128 O LYS A 8 -3.020 -9.123 8.198 1.00 0.44 O ATOM 129 CB LYS A 8 -2.679 -7.058 5.726 1.00 24.25 C ATOM 130 CG LYS A 8 -2.606 -7.790 4.397 1.00 14.42 C ATOM 131 CD LYS A 8 -3.990 -8.149 3.883 1.00 71.51 C ATOM 132 CE LYS A 8 -4.704 -9.106 4.826 1.00 63.33 C ATOM 133 NZ LYS A 8 -5.765 -8.420 5.614 1.00 60.25 N ATOM 0 H LYS A 8 -0.321 -7.855 5.282 1.00 44.21 H new ATOM 0 HA LYS A 8 -1.749 -6.979 7.664 1.00 33.44 H new ATOM 0 HB2 LYS A 8 -3.706 -7.086 6.091 1.00 24.25 H new ATOM 0 HB3 LYS A 8 -2.425 -6.010 5.569 1.00 24.25 H new ATOM 0 HG2 LYS A 8 -2.095 -7.166 3.664 1.00 14.42 H new ATOM 0 HG3 LYS A 8 -2.013 -8.697 4.512 1.00 14.42 H new ATOM 0 HD2 LYS A 8 -4.583 -7.242 3.766 1.00 71.51 H new ATOM 0 HD3 LYS A 8 -3.906 -8.604 2.896 1.00 71.51 H new ATOM 0 HE2 LYS A 8 -5.147 -9.919 4.251 1.00 63.33 H new ATOM 0 HE3 LYS A 8 -3.979 -9.554 5.506 1.00 63.33 H new ATOM 0 HZ1 LYS A 8 -5.661 -8.661 6.620 1.00 60.25 H new ATOM 0 HZ2 LYS A 8 -5.676 -7.391 5.493 1.00 60.25 H new ATOM 0 HZ3 LYS A 8 -6.700 -8.729 5.280 1.00 60.25 H new ATOM 147 N ILE A 9 -1.841 -10.048 6.520 1.00 71.42 N ATOM 148 CA ILE A 9 -2.253 -11.410 6.836 1.00 21.40 C ATOM 149 C ILE A 9 -1.595 -11.899 8.122 1.00 63.22 C ATOM 150 O ILE A 9 -2.132 -12.759 8.820 1.00 33.42 O ATOM 151 CB ILE A 9 -1.906 -12.383 5.693 1.00 33.03 C ATOM 152 CG1 ILE A 9 -0.446 -12.828 5.798 1.00 32.25 C ATOM 153 CG2 ILE A 9 -2.171 -11.731 4.344 1.00 31.24 C ATOM 154 CD1 ILE A 9 -0.258 -14.097 6.600 1.00 3.15 C ATOM 0 H ILE A 9 -1.214 -9.972 5.719 1.00 71.42 H new ATOM 0 HA ILE A 9 -3.335 -11.390 6.969 1.00 21.40 H new ATOM 0 HB ILE A 9 -2.542 -13.264 5.780 1.00 33.03 H new ATOM 0 HG12 ILE A 9 -0.048 -12.979 4.795 1.00 32.25 H new ATOM 0 HG13 ILE A 9 0.137 -12.029 6.255 1.00 32.25 H new ATOM 0 HG21 ILE A 9 -1.921 -12.431 3.546 1.00 31.24 H new ATOM 0 HG22 ILE A 9 -3.224 -11.459 4.272 1.00 31.24 H new ATOM 0 HG23 ILE A 9 -1.558 -10.835 4.246 1.00 31.24 H new ATOM 0 HD11 ILE A 9 0.801 -14.353 6.633 1.00 3.15 H new ATOM 0 HD12 ILE A 9 -0.626 -13.944 7.615 1.00 3.15 H new ATOM 0 HD13 ILE A 9 -0.813 -14.909 6.131 1.00 3.15 H new ATOM 166 N THR A 10 -0.427 -11.344 8.431 1.00 51.52 N ATOM 167 CA THR A 10 0.305 -11.722 9.633 1.00 50.31 C ATOM 168 C THR A 10 -0.184 -10.936 10.844 1.00 4.23 C ATOM 169 O THR A 10 -0.124 -9.706 10.865 1.00 21.22 O ATOM 170 CB THR A 10 1.819 -11.494 9.464 1.00 51.32 C ATOM 171 OG1 THR A 10 2.061 -10.184 8.939 1.00 44.23 O ATOM 172 CG2 THR A 10 2.423 -12.537 8.536 1.00 21.23 C ATOM 0 H THR A 10 0.032 -10.631 7.865 1.00 51.52 H new ATOM 0 HA THR A 10 0.121 -12.784 9.794 1.00 50.31 H new ATOM 0 HB THR A 10 2.290 -11.586 10.443 1.00 51.32 H new ATOM 0 HG1 THR A 10 2.191 -10.239 7.969 1.00 44.23 H new ATOM 0 HG21 THR A 10 3.493 -12.356 8.432 1.00 21.23 H new ATOM 0 HG22 THR A 10 2.262 -13.531 8.953 1.00 21.23 H new ATOM 0 HG23 THR A 10 1.947 -12.472 7.557 1.00 21.23 H new ATOM 180 N LYS A 11 -0.667 -11.653 11.853 1.00 4.33 N ATOM 181 CA LYS A 11 -1.164 -11.023 13.071 1.00 72.14 C ATOM 182 C LYS A 11 -0.388 -11.509 14.291 1.00 50.43 C ATOM 183 O LYS A 11 -0.846 -11.372 15.425 1.00 23.05 O ATOM 184 CB LYS A 11 -2.655 -11.320 13.250 1.00 2.51 C ATOM 185 CG LYS A 11 -3.022 -12.770 12.989 1.00 32.04 C ATOM 186 CD LYS A 11 -2.557 -13.675 14.118 1.00 15.44 C ATOM 187 CE LYS A 11 -3.257 -15.024 14.075 1.00 32.41 C ATOM 188 NZ LYS A 11 -2.551 -15.987 13.185 1.00 21.01 N ATOM 0 H LYS A 11 -0.725 -12.671 11.852 1.00 4.33 H new ATOM 0 HA LYS A 11 -1.022 -9.946 12.978 1.00 72.14 H new ATOM 0 HB2 LYS A 11 -2.950 -11.057 14.266 1.00 2.51 H new ATOM 0 HB3 LYS A 11 -3.227 -10.682 12.576 1.00 2.51 H new ATOM 0 HG2 LYS A 11 -4.102 -12.858 12.873 1.00 32.04 H new ATOM 0 HG3 LYS A 11 -2.573 -13.097 12.051 1.00 32.04 H new ATOM 0 HD2 LYS A 11 -1.479 -13.821 14.048 1.00 15.44 H new ATOM 0 HD3 LYS A 11 -2.752 -13.193 15.076 1.00 15.44 H new ATOM 0 HE2 LYS A 11 -3.314 -15.436 15.083 1.00 32.41 H new ATOM 0 HE3 LYS A 11 -4.281 -14.891 13.726 1.00 32.41 H new ATOM 0 HZ1 LYS A 11 -3.059 -16.894 13.183 1.00 21.01 H new ATOM 0 HZ2 LYS A 11 -2.518 -15.606 12.218 1.00 21.01 H new ATOM 0 HZ3 LYS A 11 -1.582 -16.134 13.532 1.00 21.01 H new ATOM 202 N LYS A 12 0.790 -12.075 14.050 1.00 14.12 N ATOM 203 CA LYS A 12 1.632 -12.579 15.129 1.00 54.52 C ATOM 204 C LYS A 12 2.977 -11.861 15.149 1.00 44.21 C ATOM 205 O LYS A 12 3.206 -10.974 15.971 1.00 62.44 O ATOM 206 CB LYS A 12 1.848 -14.086 14.974 1.00 54.43 C ATOM 207 CG LYS A 12 1.680 -14.580 13.548 1.00 72.55 C ATOM 208 CD LYS A 12 2.438 -15.877 13.314 1.00 12.43 C ATOM 209 CE LYS A 12 3.927 -15.627 13.135 1.00 43.45 C ATOM 210 NZ LYS A 12 4.255 -15.204 11.745 1.00 40.22 N ATOM 0 H LYS A 12 1.183 -12.196 13.117 1.00 14.12 H new ATOM 0 HA LYS A 12 1.123 -12.387 16.074 1.00 54.52 H new ATOM 0 HB2 LYS A 12 2.850 -14.339 15.322 1.00 54.43 H new ATOM 0 HB3 LYS A 12 1.144 -14.614 15.618 1.00 54.43 H new ATOM 0 HG2 LYS A 12 0.622 -14.733 13.337 1.00 72.55 H new ATOM 0 HG3 LYS A 12 2.036 -13.819 12.854 1.00 72.55 H new ATOM 0 HD2 LYS A 12 2.280 -16.550 14.157 1.00 12.43 H new ATOM 0 HD3 LYS A 12 2.043 -16.376 12.429 1.00 12.43 H new ATOM 0 HE2 LYS A 12 4.253 -14.858 13.835 1.00 43.45 H new ATOM 0 HE3 LYS A 12 4.480 -16.534 13.378 1.00 43.45 H new ATOM 0 HZ1 LYS A 12 5.279 -15.043 11.664 1.00 40.22 H new ATOM 0 HZ2 LYS A 12 3.967 -15.949 11.078 1.00 40.22 H new ATOM 0 HZ3 LYS A 12 3.748 -14.324 11.521 1.00 40.22 H new ATOM 224 N ASN A 13 3.864 -12.249 14.238 1.00 73.31 N ATOM 225 CA ASN A 13 5.187 -11.642 14.151 1.00 53.31 C ATOM 226 C ASN A 13 5.084 -10.121 14.095 1.00 41.54 C ATOM 227 O ASN A 13 5.991 -9.411 14.529 1.00 52.23 O ATOM 228 CB ASN A 13 5.929 -12.160 12.917 1.00 32.03 C ATOM 229 CG ASN A 13 7.069 -13.093 13.278 1.00 52.21 C ATOM 230 OD1 ASN A 13 6.881 -14.068 14.006 1.00 3.41 O ATOM 231 ND2 ASN A 13 8.259 -12.797 12.768 1.00 11.15 N ATOM 0 H ASN A 13 3.690 -12.981 13.550 1.00 73.31 H new ATOM 0 HA ASN A 13 5.746 -11.918 15.045 1.00 53.31 H new ATOM 0 HB2 ASN A 13 5.227 -12.683 12.267 1.00 32.03 H new ATOM 0 HB3 ASN A 13 6.320 -11.315 12.350 1.00 32.03 H new ATOM 0 HD21 ASN A 13 9.064 -13.388 12.975 1.00 11.15 H new ATOM 0 HD22 ASN A 13 8.368 -11.978 12.169 1.00 11.15 H new ATOM 238 N MET A 14 3.973 -9.627 13.557 1.00 21.42 N ATOM 239 CA MET A 14 3.751 -8.190 13.446 1.00 61.42 C ATOM 240 C MET A 14 3.768 -7.530 14.821 1.00 42.55 C ATOM 241 O MET A 14 4.505 -6.571 15.049 1.00 0.14 O ATOM 242 CB MET A 14 2.418 -7.911 12.749 1.00 31.13 C ATOM 243 CG MET A 14 2.235 -6.457 12.347 1.00 4.31 C ATOM 244 SD MET A 14 2.265 -6.221 10.560 1.00 61.44 S ATOM 245 CE MET A 14 2.866 -4.538 10.450 1.00 54.53 C ATOM 0 H MET A 14 3.213 -10.201 13.191 1.00 21.42 H new ATOM 0 HA MET A 14 4.560 -7.767 12.850 1.00 61.42 H new ATOM 0 HB2 MET A 14 2.344 -8.537 11.860 1.00 31.13 H new ATOM 0 HB3 MET A 14 1.603 -8.201 13.412 1.00 31.13 H new ATOM 0 HG2 MET A 14 1.287 -6.092 12.742 1.00 4.31 H new ATOM 0 HG3 MET A 14 3.023 -5.856 12.802 1.00 4.31 H new ATOM 0 HE1 MET A 14 2.939 -4.245 9.403 1.00 54.53 H new ATOM 0 HE2 MET A 14 2.176 -3.871 10.966 1.00 54.53 H new ATOM 0 HE3 MET A 14 3.850 -4.472 10.915 1.00 54.53 H new ATOM 255 N ALA A 15 2.952 -8.048 15.732 1.00 75.23 N ATOM 256 CA ALA A 15 2.875 -7.509 17.084 1.00 73.22 C ATOM 257 C ALA A 15 4.085 -7.928 17.911 1.00 3.42 C ATOM 258 O ALA A 15 4.202 -7.569 19.084 1.00 65.44 O ATOM 259 CB ALA A 15 1.589 -7.962 17.760 1.00 10.30 C ATOM 0 H ALA A 15 2.334 -8.841 15.558 1.00 75.23 H new ATOM 0 HA ALA A 15 2.873 -6.421 17.016 1.00 73.22 H new ATOM 0 HB1 ALA A 15 1.545 -7.552 18.769 1.00 10.30 H new ATOM 0 HB2 ALA A 15 0.732 -7.608 17.187 1.00 10.30 H new ATOM 0 HB3 ALA A 15 1.568 -9.051 17.809 1.00 10.30 H new ATOM 265 N HIS A 16 4.984 -8.688 17.294 1.00 31.41 N ATOM 266 CA HIS A 16 6.186 -9.156 17.974 1.00 4.24 C ATOM 267 C HIS A 16 7.410 -8.367 17.519 1.00 40.44 C ATOM 268 O HIS A 16 8.446 -8.371 18.184 1.00 63.12 O ATOM 269 CB HIS A 16 6.400 -10.647 17.712 1.00 53.24 C ATOM 270 CG HIS A 16 6.255 -11.497 18.936 1.00 62.52 C ATOM 271 ND1 HIS A 16 7.281 -12.266 19.444 1.00 62.15 N ATOM 272 CD2 HIS A 16 5.197 -11.697 19.756 1.00 53.35 C ATOM 273 CE1 HIS A 16 6.860 -12.903 20.522 1.00 54.44 C ATOM 274 NE2 HIS A 16 5.598 -12.574 20.733 1.00 51.12 N ATOM 0 H HIS A 16 4.903 -8.993 16.324 1.00 31.41 H new ATOM 0 HA HIS A 16 6.051 -8.999 19.044 1.00 4.24 H new ATOM 0 HB2 HIS A 16 5.685 -10.982 16.961 1.00 53.24 H new ATOM 0 HB3 HIS A 16 7.395 -10.795 17.293 1.00 53.24 H new ATOM 0 HD2 HIS A 16 4.219 -11.250 19.660 1.00 53.35 H new ATOM 0 HE1 HIS A 16 7.447 -13.578 21.127 1.00 54.44 H new ATOM 0 HE2 HIS A 16 5.016 -12.916 21.498 1.00 51.12 H new