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+ 168:sc= -0.0729 (180deg=-0.339) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -98:sc= 1.29 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= -0.164 X(o=-0.16,f=-0.04) 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=-0.069) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.307 -7.697 0.893 1.00 1.24 N ATOM 55 CA LYS A 4 0.304 -8.271 2.234 1.00 54.32 C ATOM 56 C LYS A 4 -0.352 -9.648 2.234 1.00 25.12 C ATOM 57 O LYS A 4 -1.085 -9.998 3.160 1.00 10.30 O ATOM 58 CB LYS A 4 -0.431 -7.344 3.205 1.00 32.45 C ATOM 59 CG LYS A 4 -1.372 -6.368 2.521 1.00 33.21 C ATOM 60 CD LYS A 4 -2.453 -5.877 3.470 1.00 62.21 C ATOM 61 CE LYS A 4 -1.856 -5.158 4.670 1.00 51.11 C ATOM 62 NZ LYS A 4 -0.932 -4.065 4.258 1.00 12.13 N ATOM 0 HA LYS A 4 1.339 -8.381 2.559 1.00 54.32 H new ATOM 0 HB2 LYS A 4 -0.999 -7.949 3.911 1.00 32.45 H new ATOM 0 HB3 LYS A 4 0.303 -6.783 3.784 1.00 32.45 H new ATOM 0 HG2 LYS A 4 -0.804 -5.518 2.144 1.00 33.21 H new ATOM 0 HG3 LYS A 4 -1.834 -6.850 1.660 1.00 33.21 H new ATOM 0 HD2 LYS A 4 -3.126 -5.204 2.939 1.00 62.21 H new ATOM 0 HD3 LYS A 4 -3.051 -6.722 3.811 1.00 62.21 H new ATOM 0 HE2 LYS A 4 -2.658 -4.744 5.282 1.00 51.11 H new ATOM 0 HE3 LYS A 4 -1.318 -5.874 5.291 1.00 51.11 H new ATOM 0 HZ1 LYS A 4 -0.706 -3.473 5.082 1.00 12.13 H new ATOM 0 HZ2 LYS A 4 -0.056 -4.476 3.876 1.00 12.13 H new ATOM 0 HZ3 LYS A 4 -1.388 -3.482 3.528 1.00 12.13 H new ATOM 76 N LEU A 5 -0.082 -10.427 1.192 1.00 5.24 N ATOM 77 CA LEU A 5 -0.644 -11.768 1.073 1.00 2.34 C ATOM 78 C LEU A 5 -0.556 -12.515 2.400 1.00 1.23 C ATOM 79 O LEU A 5 -1.484 -13.226 2.787 1.00 4.11 O ATOM 80 CB LEU A 5 0.087 -12.554 -0.017 1.00 0.43 C ATOM 81 CG LEU A 5 -0.775 -13.050 -1.178 1.00 44.14 C ATOM 82 CD1 LEU A 5 0.094 -13.394 -2.378 1.00 61.03 C ATOM 83 CD2 LEU A 5 -1.601 -14.255 -0.753 1.00 1.33 C ATOM 0 H LEU A 5 0.523 -10.153 0.417 1.00 5.24 H new ATOM 0 HA LEU A 5 -1.695 -11.672 0.800 1.00 2.34 H new ATOM 0 HB2 LEU A 5 0.879 -11.924 -0.422 1.00 0.43 H new ATOM 0 HB3 LEU A 5 0.569 -13.415 0.445 1.00 0.43 H new ATOM 0 HG LEU A 5 -1.458 -12.251 -1.466 1.00 44.14 H new ATOM 0 HD11 LEU A 5 -0.536 -13.745 -3.195 1.00 61.03 H new ATOM 0 HD12 LEU A 5 0.641 -12.507 -2.697 1.00 61.03 H new ATOM 0 HD13 LEU A 5 0.801 -14.177 -2.103 1.00 61.03 H new ATOM 0 HD21 LEU A 5 -2.208 -14.594 -1.592 1.00 1.33 H new ATOM 0 HD22 LEU A 5 -0.936 -15.059 -0.438 1.00 1.33 H new ATOM 0 HD23 LEU A 5 -2.251 -13.976 0.076 1.00 1.33 H new ATOM 95 N PHE A 6 0.565 -12.347 3.095 1.00 74.02 N ATOM 96 CA PHE A 6 0.773 -13.004 4.380 1.00 64.44 C ATOM 97 C PHE A 6 1.045 -11.980 5.477 1.00 0.31 C ATOM 98 O PHE A 6 1.067 -12.314 6.661 1.00 14.43 O ATOM 99 CB PHE A 6 1.939 -13.991 4.288 1.00 30.41 C ATOM 100 CG PHE A 6 1.740 -15.232 5.110 1.00 34.43 C ATOM 101 CD1 PHE A 6 2.448 -15.421 6.286 1.00 34.52 C ATOM 102 CD2 PHE A 6 0.845 -16.210 4.707 1.00 74.20 C ATOM 103 CE1 PHE A 6 2.266 -16.562 7.045 1.00 22.25 C ATOM 104 CE2 PHE A 6 0.659 -17.353 5.462 1.00 12.33 C ATOM 105 CZ PHE A 6 1.371 -17.529 6.632 1.00 23.52 C ATOM 0 H PHE A 6 1.343 -11.762 2.790 1.00 74.02 H new ATOM 0 HA PHE A 6 -0.137 -13.548 4.633 1.00 64.44 H new ATOM 0 HB2 PHE A 6 2.083 -14.275 3.245 1.00 30.41 H new ATOM 0 HB3 PHE A 6 2.853 -13.493 4.612 1.00 30.41 H new ATOM 0 HD1 PHE A 6 3.150 -14.668 6.613 1.00 34.52 H new ATOM 0 HD2 PHE A 6 0.286 -16.078 3.792 1.00 74.20 H new ATOM 0 HE1 PHE A 6 2.823 -16.697 7.960 1.00 22.25 H new ATOM 0 HE2 PHE A 6 -0.042 -18.107 5.137 1.00 12.33 H new ATOM 0 HZ PHE A 6 1.228 -18.422 7.223 1.00 23.52 H new ATOM 115 N ALA A 7 1.252 -10.730 5.074 1.00 64.53 N ATOM 116 CA ALA A 7 1.521 -9.656 6.022 1.00 63.34 C ATOM 117 C ALA A 7 0.276 -9.316 6.834 1.00 62.52 C ATOM 118 O ALA A 7 0.371 -8.857 7.972 1.00 31.33 O ATOM 119 CB ALA A 7 2.030 -8.423 5.291 1.00 41.42 C ATOM 0 H ALA A 7 1.238 -10.437 4.097 1.00 64.53 H new ATOM 0 HA ALA A 7 2.291 -9.999 6.713 1.00 63.34 H new ATOM 0 HB1 ALA A 7 2.227 -7.629 6.011 1.00 41.42 H new ATOM 0 HB2 ALA A 7 2.950 -8.668 4.761 1.00 41.42 H new ATOM 0 HB3 ALA A 7 1.278 -8.087 4.577 1.00 41.42 H new ATOM 125 N LYS A 8 -0.891 -9.544 6.242 1.00 72.05 N ATOM 126 CA LYS A 8 -2.156 -9.263 6.910 1.00 53.25 C ATOM 127 C LYS A 8 -2.624 -10.468 7.718 1.00 34.42 C ATOM 128 O LYS A 8 -3.153 -10.321 8.820 1.00 11.45 O ATOM 129 CB LYS A 8 -3.224 -8.878 5.883 1.00 32.01 C ATOM 130 CG LYS A 8 -3.536 -9.982 4.887 1.00 12.42 C ATOM 131 CD LYS A 8 -3.889 -9.417 3.521 1.00 10.14 C ATOM 132 CE LYS A 8 -5.132 -8.543 3.584 1.00 11.40 C ATOM 133 NZ LYS A 8 -5.612 -8.163 2.226 1.00 1.44 N ATOM 0 H LYS A 8 -0.987 -9.923 5.300 1.00 72.05 H new ATOM 0 HA LYS A 8 -2.000 -8.428 7.593 1.00 53.25 H new ATOM 0 HB2 LYS A 8 -4.139 -8.605 6.408 1.00 32.01 H new ATOM 0 HB3 LYS A 8 -2.892 -7.993 5.340 1.00 32.01 H new ATOM 0 HG2 LYS A 8 -2.676 -10.645 4.796 1.00 12.42 H new ATOM 0 HG3 LYS A 8 -4.365 -10.584 5.258 1.00 12.42 H new ATOM 0 HD2 LYS A 8 -3.051 -8.833 3.140 1.00 10.14 H new ATOM 0 HD3 LYS A 8 -4.053 -10.235 2.819 1.00 10.14 H new ATOM 0 HE2 LYS A 8 -5.923 -9.074 4.113 1.00 11.40 H new ATOM 0 HE3 LYS A 8 -4.914 -7.642 4.157 1.00 11.40 H new ATOM 0 HZ1 LYS A 8 -6.460 -7.568 2.312 1.00 1.44 H new ATOM 0 HZ2 LYS A 8 -4.867 -7.634 1.730 1.00 1.44 H new ATOM 0 HZ3 LYS A 8 -5.844 -9.022 1.687 1.00 1.44 H new ATOM 147 N ILE A 9 -2.426 -11.660 7.165 1.00 45.25 N ATOM 148 CA ILE A 9 -2.825 -12.890 7.836 1.00 32.13 C ATOM 149 C ILE A 9 -1.995 -13.124 9.094 1.00 71.42 C ATOM 150 O ILE A 9 -2.450 -13.767 10.041 1.00 65.10 O ATOM 151 CB ILE A 9 -2.684 -14.110 6.907 1.00 32.20 C ATOM 152 CG1 ILE A 9 -1.231 -14.588 6.874 1.00 72.30 C ATOM 153 CG2 ILE A 9 -3.167 -13.767 5.506 1.00 63.15 C ATOM 154 CD1 ILE A 9 -0.922 -15.653 7.903 1.00 61.21 C ATOM 0 H ILE A 9 -1.991 -11.800 6.253 1.00 45.25 H new ATOM 0 HA ILE A 9 -3.873 -12.773 8.111 1.00 32.13 H new ATOM 0 HB ILE A 9 -3.303 -14.918 7.296 1.00 32.20 H new ATOM 0 HG12 ILE A 9 -1.008 -14.978 5.881 1.00 72.30 H new ATOM 0 HG13 ILE A 9 -0.572 -13.735 7.037 1.00 72.30 H new ATOM 0 HG21 ILE A 9 -3.061 -14.639 4.861 1.00 63.15 H new ATOM 0 HG22 ILE A 9 -4.215 -13.470 5.545 1.00 63.15 H new ATOM 0 HG23 ILE A 9 -2.572 -12.946 5.107 1.00 63.15 H new ATOM 0 HD11 ILE A 9 0.125 -15.944 7.822 1.00 61.21 H new ATOM 0 HD12 ILE A 9 -1.113 -15.260 8.902 1.00 61.21 H new ATOM 0 HD13 ILE A 9 -1.555 -16.523 7.728 1.00 61.21 H new ATOM 166 N THR A 10 -0.775 -12.597 9.098 1.00 43.03 N ATOM 167 CA THR A 10 0.119 -12.748 10.239 1.00 43.43 C ATOM 168 C THR A 10 -0.152 -11.682 11.294 1.00 12.04 C ATOM 169 O THR A 10 -0.061 -10.485 11.021 1.00 10.13 O ATOM 170 CB THR A 10 1.596 -12.664 9.810 1.00 64.51 C ATOM 171 OG1 THR A 10 1.805 -11.508 8.992 1.00 54.04 O ATOM 172 CG2 THR A 10 2.009 -13.913 9.046 1.00 62.51 C ATOM 0 H THR A 10 -0.383 -12.061 8.323 1.00 43.03 H new ATOM 0 HA THR A 10 -0.074 -13.733 10.663 1.00 43.43 H new ATOM 0 HB THR A 10 2.208 -12.587 10.709 1.00 64.51 H new ATOM 0 HG1 THR A 10 1.785 -11.768 8.047 1.00 54.04 H new ATOM 0 HG21 THR A 10 3.056 -13.831 8.753 1.00 62.51 H new ATOM 0 HG22 THR A 10 1.877 -14.789 9.682 1.00 62.51 H new ATOM 0 HG23 THR A 10 1.390 -14.016 8.155 1.00 62.51 H new ATOM 180 N LYS A 11 -0.486 -12.124 12.502 1.00 2.13 N ATOM 181 CA LYS A 11 -0.769 -11.208 13.601 1.00 31.52 C ATOM 182 C LYS A 11 0.192 -11.440 14.763 1.00 15.33 C ATOM 183 O LYS A 11 -0.048 -10.982 15.881 1.00 44.42 O ATOM 184 CB LYS A 11 -2.213 -11.382 14.077 1.00 12.32 C ATOM 185 CG LYS A 11 -2.625 -12.833 14.257 1.00 45.32 C ATOM 186 CD LYS A 11 -3.180 -13.418 12.970 1.00 73.25 C ATOM 187 CE LYS A 11 -4.071 -14.620 13.243 1.00 31.41 C ATOM 188 NZ LYS A 11 -5.268 -14.636 12.358 1.00 75.32 N ATOM 0 H LYS A 11 -0.567 -13.111 12.745 1.00 2.13 H new ATOM 0 HA LYS A 11 -0.633 -10.190 13.237 1.00 31.52 H new ATOM 0 HB2 LYS A 11 -2.340 -10.857 15.024 1.00 12.32 H new ATOM 0 HB3 LYS A 11 -2.883 -10.910 13.358 1.00 12.32 H new ATOM 0 HG2 LYS A 11 -1.765 -13.419 14.583 1.00 45.32 H new ATOM 0 HG3 LYS A 11 -3.376 -12.904 15.044 1.00 45.32 H new ATOM 0 HD2 LYS A 11 -3.749 -12.655 12.438 1.00 73.25 H new ATOM 0 HD3 LYS A 11 -2.357 -13.714 12.319 1.00 73.25 H new ATOM 0 HE2 LYS A 11 -3.499 -15.536 13.097 1.00 31.41 H new ATOM 0 HE3 LYS A 11 -4.390 -14.606 14.285 1.00 31.41 H new ATOM 0 HZ1 LYS A 11 -5.849 -15.470 12.575 1.00 75.32 H new ATOM 0 HZ2 LYS A 11 -5.828 -13.774 12.515 1.00 75.32 H new ATOM 0 HZ3 LYS A 11 -4.964 -14.675 11.364 1.00 75.32 H new ATOM 202 N LYS A 12 1.280 -12.152 14.492 1.00 30.04 N ATOM 203 CA LYS A 12 2.279 -12.442 15.514 1.00 30.11 C ATOM 204 C LYS A 12 3.522 -11.580 15.320 1.00 63.24 C ATOM 205 O LYS A 12 3.786 -10.669 16.103 1.00 55.33 O ATOM 206 CB LYS A 12 2.661 -13.923 15.477 1.00 64.54 C ATOM 207 CG LYS A 12 1.695 -14.781 14.678 1.00 64.04 C ATOM 208 CD LYS A 12 1.878 -16.258 14.982 1.00 20.44 C ATOM 209 CE LYS A 12 1.134 -16.663 16.246 1.00 50.11 C ATOM 210 NZ LYS A 12 0.793 -18.113 16.249 1.00 44.41 N ATOM 0 H LYS A 12 1.493 -12.539 13.573 1.00 30.04 H new ATOM 0 HA LYS A 12 1.846 -12.209 16.487 1.00 30.11 H new ATOM 0 HB2 LYS A 12 3.659 -14.021 15.051 1.00 64.54 H new ATOM 0 HB3 LYS A 12 2.712 -14.302 16.498 1.00 64.54 H new ATOM 0 HG2 LYS A 12 0.671 -14.486 14.906 1.00 64.04 H new ATOM 0 HG3 LYS A 12 1.847 -14.606 13.613 1.00 64.04 H new ATOM 0 HD2 LYS A 12 1.518 -16.851 14.141 1.00 20.44 H new ATOM 0 HD3 LYS A 12 2.939 -16.478 15.097 1.00 20.44 H new ATOM 0 HE2 LYS A 12 1.747 -16.432 17.118 1.00 50.11 H new ATOM 0 HE3 LYS A 12 0.220 -16.075 16.334 1.00 50.11 H new ATOM 0 HZ1 LYS A 12 0.287 -18.349 17.127 1.00 44.41 H new ATOM 0 HZ2 LYS A 12 0.187 -18.329 15.432 1.00 44.41 H new ATOM 0 HZ3 LYS A 12 1.666 -18.675 16.191 1.00 44.41 H new ATOM 224 N ASN A 13 4.282 -11.874 14.270 1.00 64.32 N ATOM 225 CA ASN A 13 5.498 -11.125 13.972 1.00 13.02 C ATOM 226 C ASN A 13 5.177 -9.663 13.678 1.00 10.44 C ATOM 227 O ASN A 13 6.052 -8.800 13.741 1.00 25.11 O ATOM 228 CB ASN A 13 6.227 -11.748 12.780 1.00 20.23 C ATOM 229 CG ASN A 13 7.564 -12.349 13.170 1.00 13.01 C ATOM 230 OD1 ASN A 13 8.574 -12.131 12.501 1.00 12.30 O ATOM 231 ND2 ASN A 13 7.575 -13.111 14.258 1.00 41.22 N ATOM 0 H ASN A 13 4.078 -12.625 13.611 1.00 64.32 H new ATOM 0 HA ASN A 13 6.145 -11.168 14.848 1.00 13.02 H new ATOM 0 HB2 ASN A 13 5.599 -12.521 12.337 1.00 20.23 H new ATOM 0 HB3 ASN A 13 6.383 -10.987 12.015 1.00 20.23 H new ATOM 0 HD21 ASN A 13 8.445 -13.543 14.569 1.00 41.22 H new ATOM 0 HD22 ASN A 13 6.713 -13.264 14.782 1.00 41.22 H new ATOM 238 N MET A 14 3.916 -9.392 13.358 1.00 12.14 N ATOM 239 CA MET A 14 3.479 -8.034 13.057 1.00 40.42 C ATOM 240 C MET A 14 3.732 -7.106 14.241 1.00 43.43 C ATOM 241 O MET A 14 4.365 -6.060 14.097 1.00 0.02 O ATOM 242 CB MET A 14 1.993 -8.022 12.693 1.00 0.23 C ATOM 243 CG MET A 14 1.524 -6.705 12.097 1.00 13.41 C ATOM 244 SD MET A 14 1.078 -6.850 10.356 1.00 13.01 S ATOM 245 CE MET A 14 2.535 -6.161 9.575 1.00 54.14 C ATOM 0 H MET A 14 3.179 -10.095 13.300 1.00 12.14 H new ATOM 0 HA MET A 14 4.057 -7.674 12.206 1.00 40.42 H new ATOM 0 HB2 MET A 14 1.795 -8.824 11.982 1.00 0.23 H new ATOM 0 HB3 MET A 14 1.407 -8.236 13.587 1.00 0.23 H new ATOM 0 HG2 MET A 14 0.664 -6.342 12.659 1.00 13.41 H new ATOM 0 HG3 MET A 14 2.313 -5.960 12.205 1.00 13.41 H new ATOM 0 HE1 MET A 14 2.411 -6.181 8.492 1.00 54.14 H new ATOM 0 HE2 MET A 14 2.672 -5.131 9.905 1.00 54.14 H new ATOM 0 HE3 MET A 14 3.409 -6.750 9.851 1.00 54.14 H new ATOM 255 N ALA A 15 3.234 -7.495 15.409 1.00 32.34 N ATOM 256 CA ALA A 15 3.408 -6.699 16.618 1.00 51.12 C ATOM 257 C ALA A 15 4.825 -6.834 17.165 1.00 40.44 C ATOM 258 O ALA A 15 5.167 -6.234 18.184 1.00 24.14 O ATOM 259 CB ALA A 15 2.392 -7.111 17.672 1.00 33.15 C ATOM 0 H ALA A 15 2.706 -8.357 15.544 1.00 32.34 H new ATOM 0 HA ALA A 15 3.244 -5.653 16.361 1.00 51.12 H new ATOM 0 HB1 ALA A 15 2.534 -6.508 18.569 1.00 33.15 H new ATOM 0 HB2 ALA A 15 1.384 -6.956 17.286 1.00 33.15 H new ATOM 0 HB3 ALA A 15 2.529 -8.164 17.917 1.00 33.15 H new ATOM 265 N HIS A 16 5.646 -7.625 16.481 1.00 54.11 N ATOM 266 CA HIS A 16 7.027 -7.838 16.899 1.00 74.31 C ATOM 267 C HIS A 16 7.990 -7.060 16.008 1.00 2.34 C ATOM 268 O HIS A 16 9.146 -6.839 16.372 1.00 32.13 O ATOM 269 CB HIS A 16 7.369 -9.328 16.860 1.00 11.04 C ATOM 270 CG HIS A 16 7.634 -9.917 18.212 1.00 41.32 C ATOM 271 ND1 HIS A 16 8.635 -9.465 19.046 1.00 30.41 N ATOM 272 CD2 HIS A 16 7.021 -10.926 18.874 1.00 51.42 C ATOM 273 CE1 HIS A 16 8.627 -10.172 20.162 1.00 61.40 C ATOM 274 NE2 HIS A 16 7.657 -11.065 20.083 1.00 53.11 N ATOM 0 H HIS A 16 5.379 -8.129 15.635 1.00 54.11 H new ATOM 0 HA HIS A 16 7.132 -7.475 17.921 1.00 74.31 H new ATOM 0 HB2 HIS A 16 6.547 -9.869 16.392 1.00 11.04 H new ATOM 0 HB3 HIS A 16 8.247 -9.475 16.230 1.00 11.04 H new ATOM 0 HD2 HIS A 16 6.187 -11.512 18.518 1.00 51.42 H new ATOM 0 HE1 HIS A 16 9.299 -10.042 20.997 1.00 61.40 H new ATOM 0 HE2 HIS A 16 7.419 -11.747 20.803 1.00 53.11 H new