USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ -117:sc= -0.432 (180deg=-2.19!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.000856) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.591 5.180 -0.062 1.00 0.00 N ATOM 2 CA LYS A 1 1.646 5.006 -1.509 1.00 0.00 C ATOM 3 C LYS A 1 2.574 3.856 -1.884 1.00 0.00 C ATOM 4 O LYS A 1 3.785 4.037 -2.007 1.00 0.00 O ATOM 5 CB LYS A 1 2.119 6.297 -2.180 1.00 0.00 C ATOM 6 CG LYS A 1 0.991 7.262 -2.506 1.00 0.00 C ATOM 7 CD LYS A 1 0.436 7.915 -1.251 1.00 0.00 C ATOM 8 CE LYS A 1 -0.721 8.847 -1.574 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.839 9.949 -0.579 1.00 0.00 N ATOM 0 H1 LYS A 1 0.622 5.004 0.272 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.241 4.508 0.393 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.870 6.152 0.182 1.00 0.00 H new ATOM 0 HA LYS A 1 0.642 4.768 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.835 6.795 -1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.648 6.046 -3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.355 8.031 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.193 6.729 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.101 7.145 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.226 8.474 -0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.580 9.269 -2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.650 8.278 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.639 10.563 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.998 9.547 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.038 10.508 -0.574 1.00 0.00 H new ATOM 23 N PHE A 2 1.998 2.672 -2.065 1.00 0.00 N ATOM 24 CA PHE A 2 2.774 1.492 -2.427 1.00 0.00 C ATOM 25 C PHE A 2 3.203 1.551 -3.890 1.00 0.00 C ATOM 26 O PHE A 2 2.555 2.196 -4.714 1.00 0.00 O ATOM 27 CB PHE A 2 1.959 0.222 -2.174 1.00 0.00 C ATOM 28 CG PHE A 2 1.720 -0.056 -0.717 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.783 -0.176 0.163 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.431 -0.199 -0.228 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.567 -0.431 1.504 1.00 0.00 C ATOM 32 CE2 PHE A 2 0.208 -0.454 1.112 1.00 0.00 C ATOM 33 CZ PHE A 2 1.277 -0.571 1.979 1.00 0.00 C ATOM 0 H PHE A 2 0.997 2.504 -1.967 1.00 0.00 H new ATOM 0 HA PHE A 2 3.669 1.471 -1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.998 0.309 -2.682 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.478 -0.628 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.793 -0.069 -0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.409 -0.110 -0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.405 -0.521 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.801 -0.562 1.481 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.105 -0.772 3.026 1.00 0.00 H new ATOM 43 N LYS A 3 4.301 0.872 -4.206 1.00 0.00 N ATOM 44 CA LYS A 3 4.819 0.845 -5.569 1.00 0.00 C ATOM 45 C LYS A 3 4.968 2.258 -6.123 1.00 0.00 C ATOM 46 O LYS A 3 4.122 2.733 -6.880 1.00 0.00 O ATOM 47 CB LYS A 3 3.893 0.027 -6.472 1.00 0.00 C ATOM 48 CG LYS A 3 3.354 -1.230 -5.812 1.00 0.00 C ATOM 49 CD LYS A 3 4.470 -2.057 -5.196 1.00 0.00 C ATOM 50 CE LYS A 3 5.517 -2.441 -6.230 1.00 0.00 C ATOM 51 NZ LYS A 3 5.892 -3.879 -6.133 1.00 0.00 N ATOM 0 H LYS A 3 4.850 0.333 -3.536 1.00 0.00 H new ATOM 0 HA LYS A 3 5.803 0.377 -5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.056 0.652 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.434 -0.251 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.634 -0.957 -5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.820 -1.829 -6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.942 -1.492 -4.392 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.051 -2.959 -4.749 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.134 -2.232 -7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.405 -1.824 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.608 -4.101 -6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.281 -4.073 -5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.050 -4.469 -6.288 1.00 0.00 H new ATOM 65 N LYS A 4 6.051 2.927 -5.740 1.00 0.00 N ATOM 66 CA LYS A 4 6.314 4.286 -6.200 1.00 0.00 C ATOM 67 C LYS A 4 6.306 4.356 -7.724 1.00 0.00 C ATOM 68 O LYS A 4 6.232 3.331 -8.402 1.00 0.00 O ATOM 69 CB LYS A 4 7.660 4.777 -5.663 1.00 0.00 C ATOM 70 CG LYS A 4 7.591 5.303 -4.240 1.00 0.00 C ATOM 71 CD LYS A 4 6.718 6.542 -4.144 1.00 0.00 C ATOM 72 CE LYS A 4 7.467 7.704 -3.510 1.00 0.00 C ATOM 73 NZ LYS A 4 7.795 7.439 -2.082 1.00 0.00 N ATOM 0 H LYS A 4 6.761 2.550 -5.112 1.00 0.00 H new ATOM 0 HA LYS A 4 5.522 4.931 -5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.379 3.959 -5.705 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.036 5.565 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.197 4.527 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.596 5.537 -3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.378 6.827 -5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.828 6.317 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.386 7.890 -4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.863 8.608 -3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.275 8.268 -1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.919 7.253 -1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.421 6.611 -2.017 1.00 0.00 H new ATOM 87 N VAL A 5 6.385 5.571 -8.257 1.00 0.00 N ATOM 88 CA VAL A 5 6.391 5.774 -9.700 1.00 0.00 C ATOM 89 C VAL A 5 7.737 5.391 -10.304 1.00 0.00 C ATOM 90 O VAL A 5 8.788 5.643 -9.714 1.00 0.00 O ATOM 91 CB VAL A 5 6.076 7.237 -10.063 1.00 0.00 C ATOM 92 CG1 VAL A 5 6.082 7.427 -11.572 1.00 0.00 C ATOM 93 CG2 VAL A 5 4.739 7.657 -9.469 1.00 0.00 C ATOM 0 H VAL A 5 6.446 6.430 -7.710 1.00 0.00 H new ATOM 0 HA VAL A 5 5.614 5.130 -10.112 1.00 0.00 H new ATOM 0 HB VAL A 5 6.852 7.874 -9.639 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.857 8.467 -11.809 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.064 7.169 -11.967 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.328 6.781 -12.023 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.532 8.694 -9.735 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.949 7.017 -9.862 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.777 7.562 -8.384 1.00 0.00 H new ATOM 103 N ILE A 6 7.698 4.780 -11.484 1.00 0.00 N ATOM 104 CA ILE A 6 8.915 4.363 -12.168 1.00 0.00 C ATOM 105 C ILE A 6 8.834 4.657 -13.663 1.00 0.00 C ATOM 106 O ILE A 6 8.266 3.879 -14.428 1.00 0.00 O ATOM 107 CB ILE A 6 9.189 2.861 -11.966 1.00 0.00 C ATOM 108 CG1 ILE A 6 7.933 2.157 -11.447 1.00 0.00 C ATOM 109 CG2 ILE A 6 10.351 2.659 -11.006 1.00 0.00 C ATOM 110 CD1 ILE A 6 6.816 2.088 -12.464 1.00 0.00 C ATOM 0 H ILE A 6 6.837 4.563 -11.985 1.00 0.00 H new ATOM 0 HA ILE A 6 9.734 4.935 -11.731 1.00 0.00 H new ATOM 0 HB ILE A 6 9.458 2.423 -12.927 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.195 1.145 -11.138 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.574 2.679 -10.560 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.532 1.592 -10.874 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.245 3.131 -11.413 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.109 3.108 -10.043 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.958 1.576 -12.028 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.527 3.098 -12.756 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.157 1.540 -13.342 1.00 0.00 H new ATOM 122 N TRP A 7 9.407 5.784 -14.070 1.00 0.00 N ATOM 123 CA TRP A 7 9.400 6.180 -15.474 1.00 0.00 C ATOM 124 C TRP A 7 10.429 5.384 -16.269 1.00 0.00 C ATOM 125 O TRP A 7 10.188 5.009 -17.416 1.00 0.00 O ATOM 126 CB TRP A 7 9.685 7.678 -15.604 1.00 0.00 C ATOM 127 CG TRP A 7 9.719 8.155 -17.024 1.00 0.00 C ATOM 128 CD1 TRP A 7 8.655 8.561 -17.778 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.875 8.273 -17.861 1.00 0.00 C ATOM 130 NE1 TRP A 7 9.080 8.925 -19.033 1.00 0.00 N ATOM 131 CE2 TRP A 7 10.437 8.758 -19.109 1.00 0.00 C ATOM 132 CE3 TRP A 7 12.236 8.018 -17.677 1.00 0.00 C ATOM 133 CZ2 TRP A 7 11.314 8.991 -20.165 1.00 0.00 C ATOM 134 CZ3 TRP A 7 13.105 8.250 -18.726 1.00 0.00 C ATOM 135 CH2 TRP A 7 12.642 8.733 -19.957 1.00 0.00 C ATOM 0 H TRP A 7 9.882 6.439 -13.449 1.00 0.00 H new ATOM 0 HA TRP A 7 8.411 5.968 -15.881 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.922 8.234 -15.060 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.641 7.901 -15.130 1.00 0.00 H new ATOM 0 HD1 TRP A 7 7.630 8.591 -17.438 1.00 0.00 H new ATOM 0 HE1 TRP A 7 8.482 9.265 -19.786 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.603 7.646 -16.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.959 9.362 -21.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 14.159 8.056 -18.595 1.00 0.00 H new ATOM 0 HH2 TRP A 7 13.347 8.905 -20.757 1.00 0.00 H new ATOM 146 N LYS A 8 11.578 5.128 -15.652 1.00 0.00 N ATOM 147 CA LYS A 8 12.644 4.374 -16.301 1.00 0.00 C ATOM 148 C LYS A 8 12.119 3.050 -16.849 1.00 0.00 C ATOM 149 O LYS A 8 12.556 2.586 -17.902 1.00 0.00 O ATOM 150 CB LYS A 8 13.785 4.113 -15.316 1.00 0.00 C ATOM 151 CG LYS A 8 13.320 3.568 -13.976 1.00 0.00 C ATOM 152 CD LYS A 8 13.641 4.528 -12.842 1.00 0.00 C ATOM 153 CE LYS A 8 15.087 4.393 -12.391 1.00 0.00 C ATOM 154 NZ LYS A 8 15.655 5.699 -11.954 1.00 0.00 N ATOM 0 H LYS A 8 11.795 5.432 -14.703 1.00 0.00 H new ATOM 0 HA LYS A 8 13.020 4.969 -17.134 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.485 3.407 -15.763 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.331 5.042 -15.151 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.245 3.388 -14.008 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.799 2.607 -13.787 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.454 5.552 -13.166 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.976 4.334 -12.000 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.146 3.678 -11.570 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.686 3.991 -13.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.642 5.565 -11.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.622 6.374 -12.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.099 6.071 -11.158 1.00 0.00 H new ATOM 168 N SER A 9 11.178 2.448 -16.128 1.00 0.00 N ATOM 169 CA SER A 9 10.595 1.177 -16.540 1.00 0.00 C ATOM 170 C SER A 9 10.088 1.253 -17.977 1.00 0.00 C ATOM 171 O SER A 9 10.177 0.284 -18.731 1.00 0.00 O ATOM 172 CB SER A 9 9.451 0.788 -15.603 1.00 0.00 C ATOM 173 OG SER A 9 9.646 -0.510 -15.070 1.00 0.00 O ATOM 0 H SER A 9 10.803 2.821 -15.256 1.00 0.00 H new ATOM 0 HA SER A 9 11.372 0.415 -16.487 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.381 1.511 -14.790 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.506 0.824 -16.144 1.00 0.00 H new ATOM 0 HG SER A 9 8.902 -0.734 -14.473 1.00 0.00 H new ATOM 179 N PHE A 10 9.554 2.412 -18.348 1.00 0.00 N ATOM 180 CA PHE A 10 9.030 2.616 -19.694 1.00 0.00 C ATOM 181 C PHE A 10 10.124 3.114 -20.634 1.00 0.00 C ATOM 182 O PHE A 10 10.215 2.683 -21.784 1.00 0.00 O ATOM 183 CB PHE A 10 7.872 3.616 -19.667 1.00 0.00 C ATOM 184 CG PHE A 10 6.637 3.084 -18.997 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.553 3.026 -17.616 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.561 2.641 -19.750 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.418 2.538 -16.996 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.423 2.153 -19.136 1.00 0.00 C ATOM 189 CZ PHE A 10 4.352 2.099 -17.757 1.00 0.00 C ATOM 0 H PHE A 10 9.473 3.224 -17.736 1.00 0.00 H new ATOM 0 HA PHE A 10 8.666 1.658 -20.064 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.195 4.520 -19.151 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.626 3.903 -20.689 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.384 3.366 -17.016 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.612 2.678 -20.828 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.365 2.500 -15.918 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.590 1.814 -19.734 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.465 1.714 -17.275 1.00 0.00 H new ATOM 199 N LEU A 11 10.953 4.025 -20.136 1.00 0.00 N ATOM 200 CA LEU A 11 12.042 4.584 -20.931 1.00 0.00 C ATOM 201 C LEU A 11 11.534 5.073 -22.283 1.00 0.00 C ATOM 202 O LEU A 11 11.021 6.186 -22.400 1.00 0.00 O ATOM 203 CB LEU A 11 13.140 3.539 -21.133 1.00 0.00 C ATOM 204 CG LEU A 11 14.577 4.033 -20.961 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.553 2.868 -21.020 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.916 5.068 -22.024 1.00 0.00 C ATOM 0 H LEU A 11 10.892 4.392 -19.186 1.00 0.00 H new ATOM 0 HA LEU A 11 12.454 5.435 -20.390 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.971 2.723 -20.430 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.038 3.123 -22.135 1.00 0.00 H new ATOM 0 HG LEU A 11 14.664 4.504 -19.982 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.570 3.239 -20.896 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.325 2.161 -20.222 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.465 2.368 -21.984 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.942 5.408 -21.886 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.811 4.622 -23.013 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.237 5.916 -21.935 1.00 0.00 H new TER 218 LEU A 11