USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= -0.122 (180deg=-0.612) 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 43 N LYS A 3 5.091 2.779 -5.823 1.00 0.00 N ATOM 44 CA LYS A 3 6.504 3.094 -5.652 1.00 0.00 C ATOM 45 C LYS A 3 6.866 4.385 -6.380 1.00 0.00 C ATOM 46 O LYS A 3 7.791 4.414 -7.192 1.00 0.00 O ATOM 47 CB LYS A 3 7.370 1.944 -6.171 1.00 0.00 C ATOM 48 CG LYS A 3 6.958 1.443 -7.544 1.00 0.00 C ATOM 49 CD LYS A 3 6.088 0.201 -7.447 1.00 0.00 C ATOM 50 CE LYS A 3 5.165 0.072 -8.649 1.00 0.00 C ATOM 51 NZ LYS A 3 4.986 -1.348 -9.060 1.00 0.00 N ATOM 0 HA LYS A 3 6.693 3.232 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.409 2.272 -6.210 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.323 1.117 -5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.416 2.228 -8.071 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.848 1.220 -8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.721 -0.683 -7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.494 0.242 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.194 0.506 -8.410 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.573 0.643 -9.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.351 -1.394 -9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.909 -1.755 -9.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.573 -1.888 -8.273 1.00 0.00 H new ATOM 65 N LYS A 4 6.131 5.451 -6.084 1.00 0.00 N ATOM 66 CA LYS A 4 6.375 6.746 -6.708 1.00 0.00 C ATOM 67 C LYS A 4 6.366 6.629 -8.229 1.00 0.00 C ATOM 68 O LYS A 4 6.098 5.559 -8.777 1.00 0.00 O ATOM 69 CB LYS A 4 7.716 7.317 -6.238 1.00 0.00 C ATOM 70 CG LYS A 4 7.676 7.881 -4.829 1.00 0.00 C ATOM 71 CD LYS A 4 7.361 9.368 -4.832 1.00 0.00 C ATOM 72 CE LYS A 4 8.006 10.077 -3.651 1.00 0.00 C ATOM 73 NZ LYS A 4 9.493 10.032 -3.722 1.00 0.00 N ATOM 0 H LYS A 4 5.361 5.444 -5.415 1.00 0.00 H new ATOM 0 HA LYS A 4 5.574 7.421 -6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.472 6.533 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.028 8.103 -6.926 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.924 7.350 -4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.636 7.713 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.714 9.814 -5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.281 9.512 -4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.675 11.115 -3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.672 9.613 -2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.889 10.852 -3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.835 9.156 -3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.794 10.056 -4.717 1.00 0.00 H new ATOM 87 N VAL A 5 6.661 7.734 -8.905 1.00 0.00 N ATOM 88 CA VAL A 5 6.688 7.754 -10.363 1.00 0.00 C ATOM 89 C VAL A 5 8.117 7.657 -10.887 1.00 0.00 C ATOM 90 O VAL A 5 8.985 8.439 -10.499 1.00 0.00 O ATOM 91 CB VAL A 5 6.035 9.033 -10.919 1.00 0.00 C ATOM 92 CG1 VAL A 5 6.079 9.037 -12.440 1.00 0.00 C ATOM 93 CG2 VAL A 5 4.604 9.160 -10.419 1.00 0.00 C ATOM 0 H VAL A 5 6.885 8.627 -8.467 1.00 0.00 H new ATOM 0 HA VAL A 5 6.120 6.888 -10.702 1.00 0.00 H new ATOM 0 HB VAL A 5 6.599 9.894 -10.561 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.613 9.948 -12.815 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.116 8.995 -12.774 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.540 8.170 -12.822 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.157 10.069 -10.821 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.026 8.296 -10.747 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.602 9.206 -9.330 1.00 0.00 H new ATOM 103 N ILE A 6 8.353 6.693 -11.770 1.00 0.00 N ATOM 104 CA ILE A 6 9.676 6.495 -12.349 1.00 0.00 C ATOM 105 C ILE A 6 9.578 6.020 -13.795 1.00 0.00 C ATOM 106 O ILE A 6 9.283 4.854 -14.057 1.00 0.00 O ATOM 107 CB ILE A 6 10.498 5.475 -11.539 1.00 0.00 C ATOM 108 CG1 ILE A 6 9.856 5.243 -10.170 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.933 5.955 -11.384 1.00 0.00 C ATOM 110 CD1 ILE A 6 10.679 4.357 -9.260 1.00 0.00 C ATOM 0 H ILE A 6 7.645 6.037 -12.100 1.00 0.00 H new ATOM 0 HA ILE A 6 10.181 7.461 -12.320 1.00 0.00 H new ATOM 0 HB ILE A 6 10.509 4.528 -12.079 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.700 6.206 -9.683 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.873 4.793 -10.310 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.501 5.224 -10.809 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.385 6.074 -12.369 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.942 6.912 -10.863 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.164 4.236 -8.307 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.814 3.381 -9.727 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.653 4.815 -9.090 1.00 0.00 H new ATOM 122 N TRP A 7 9.830 6.930 -14.729 1.00 0.00 N ATOM 123 CA TRP A 7 9.772 6.603 -16.149 1.00 0.00 C ATOM 124 C TRP A 7 10.701 5.440 -16.478 1.00 0.00 C ATOM 125 O TRP A 7 10.397 4.613 -17.338 1.00 0.00 O ATOM 126 CB TRP A 7 10.145 7.825 -16.990 1.00 0.00 C ATOM 127 CG TRP A 7 10.299 7.517 -18.449 1.00 0.00 C ATOM 128 CD1 TRP A 7 11.340 7.877 -19.257 1.00 0.00 C ATOM 129 CD2 TRP A 7 9.382 6.789 -19.273 1.00 0.00 C ATOM 130 NE1 TRP A 7 11.125 7.416 -20.533 1.00 0.00 N ATOM 131 CE2 TRP A 7 9.932 6.744 -20.569 1.00 0.00 C ATOM 132 CE3 TRP A 7 8.152 6.168 -19.041 1.00 0.00 C ATOM 133 CZ2 TRP A 7 9.291 6.105 -21.627 1.00 0.00 C ATOM 134 CZ3 TRP A 7 7.518 5.534 -20.092 1.00 0.00 C ATOM 135 CH2 TRP A 7 8.088 5.506 -21.372 1.00 0.00 C ATOM 0 H TRP A 7 10.076 7.899 -14.529 1.00 0.00 H new ATOM 0 HA TRP A 7 8.751 6.305 -16.387 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.378 8.590 -16.866 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.078 8.245 -16.614 1.00 0.00 H new ATOM 0 HD1 TRP A 7 12.205 8.441 -18.939 1.00 0.00 H new ATOM 0 HE1 TRP A 7 11.752 7.552 -21.326 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.705 6.183 -18.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.728 6.083 -22.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.566 5.051 -19.924 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.567 5.002 -22.173 1.00 0.00 H new ATOM 146 N LYS A 8 11.836 5.383 -15.790 1.00 0.00 N ATOM 147 CA LYS A 8 12.811 4.320 -16.008 1.00 0.00 C ATOM 148 C LYS A 8 12.160 2.948 -15.867 1.00 0.00 C ATOM 149 O LYS A 8 12.427 2.040 -16.654 1.00 0.00 O ATOM 150 CB LYS A 8 13.970 4.452 -15.017 1.00 0.00 C ATOM 151 CG LYS A 8 14.672 5.797 -15.078 1.00 0.00 C ATOM 152 CD LYS A 8 14.332 6.658 -13.874 1.00 0.00 C ATOM 153 CE LYS A 8 15.231 7.883 -13.793 1.00 0.00 C ATOM 154 NZ LYS A 8 14.458 9.118 -13.484 1.00 0.00 N ATOM 0 H LYS A 8 12.104 6.061 -15.076 1.00 0.00 H new ATOM 0 HA LYS A 8 13.197 4.417 -17.023 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.593 4.294 -14.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.696 3.663 -15.213 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.750 5.644 -15.124 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.384 6.317 -15.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.290 6.973 -13.933 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.435 6.069 -12.963 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.989 7.727 -13.025 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.757 8.011 -14.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.106 9.930 -13.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.751 9.281 -14.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.976 9.006 -12.569 1.00 0.00 H new ATOM 168 N SER A 9 11.305 2.804 -14.860 1.00 0.00 N ATOM 169 CA SER A 9 10.617 1.542 -14.614 1.00 0.00 C ATOM 170 C SER A 9 9.457 1.357 -15.587 1.00 0.00 C ATOM 171 O SER A 9 9.163 0.241 -16.016 1.00 0.00 O ATOM 172 CB SER A 9 10.105 1.488 -13.174 1.00 0.00 C ATOM 173 OG SER A 9 11.179 1.464 -12.251 1.00 0.00 O ATOM 0 H SER A 9 11.072 3.546 -14.201 1.00 0.00 H new ATOM 0 HA SER A 9 11.330 0.732 -14.768 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.472 2.353 -12.977 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.485 0.602 -13.038 1.00 0.00 H new ATOM 0 HG SER A 9 10.825 1.431 -11.338 1.00 0.00 H new ATOM 179 N PHE A 10 8.800 2.460 -15.931 1.00 0.00 N ATOM 180 CA PHE A 10 7.670 2.422 -16.852 1.00 0.00 C ATOM 181 C PHE A 10 8.070 1.778 -18.176 1.00 0.00 C ATOM 182 O PHE A 10 7.240 1.183 -18.866 1.00 0.00 O ATOM 183 CB PHE A 10 7.138 3.835 -17.099 1.00 0.00 C ATOM 184 CG PHE A 10 6.005 4.216 -16.190 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.170 4.208 -14.814 1.00 0.00 C ATOM 186 CD2 PHE A 10 4.774 4.582 -16.711 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.129 4.559 -13.975 1.00 0.00 C ATOM 188 CE2 PHE A 10 3.730 4.934 -15.877 1.00 0.00 C ATOM 189 CZ PHE A 10 3.907 4.921 -14.507 1.00 0.00 C ATOM 0 H PHE A 10 9.031 3.392 -15.586 1.00 0.00 H new ATOM 0 HA PHE A 10 6.883 1.820 -16.398 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.952 4.549 -16.971 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.805 3.914 -18.134 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.123 3.924 -14.392 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.629 4.592 -17.781 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.271 4.550 -12.904 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.776 5.219 -16.296 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.092 5.193 -13.853 1.00 0.00 H new ATOM 199 N LEU A 11 9.346 1.901 -18.525 1.00 0.00 N ATOM 200 CA LEU A 11 9.857 1.331 -19.767 1.00 0.00 C ATOM 201 C LEU A 11 9.432 -0.126 -19.914 1.00 0.00 C ATOM 202 O LEU A 11 8.535 -0.446 -20.694 1.00 0.00 O ATOM 203 CB LEU A 11 11.383 1.436 -19.809 1.00 0.00 C ATOM 204 CG LEU A 11 11.957 2.499 -20.746 1.00 0.00 C ATOM 205 CD1 LEU A 11 11.860 2.043 -22.194 1.00 0.00 C ATOM 206 CD2 LEU A 11 11.237 3.825 -20.553 1.00 0.00 C ATOM 0 H LEU A 11 10.045 2.390 -17.966 1.00 0.00 H new ATOM 0 HA LEU A 11 9.436 1.898 -20.598 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.741 1.638 -18.800 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.786 0.466 -20.102 1.00 0.00 H new ATOM 0 HG LEU A 11 13.010 2.641 -20.501 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.273 2.812 -22.846 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.422 1.118 -22.323 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.815 1.871 -22.452 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.659 4.570 -21.228 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.176 3.698 -20.770 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.359 4.159 -19.523 1.00 0.00 H new