USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 ILE N :NH3+ -108:sc= 0.2 (180deg=-0.102) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= 0.877 (180deg=0.474) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.143 3.086 0.622 1.00 33.32 N1+ ATOM 2 CA ILE A 1 4.090 2.602 -0.397 1.00 54.53 C ATOM 3 C ILE A 1 4.041 1.070 -0.389 1.00 61.11 C ATOM 4 O ILE A 1 3.512 0.512 0.569 1.00 5.25 O ATOM 5 CB ILE A 1 5.518 3.159 -0.140 1.00 40.12 C ATOM 6 CG1 ILE A 1 6.074 2.830 1.271 1.00 32.11 C ATOM 7 CG2 ILE A 1 5.571 4.673 -0.427 1.00 24.31 C ATOM 8 CD1 ILE A 1 7.586 3.054 1.408 1.00 34.13 C ATOM 0 H1 ILE A 1 2.314 3.504 0.154 1.00 33.32 H new ATOM 0 H2 ILE A 1 2.839 2.291 1.219 1.00 33.32 H new ATOM 0 H3 ILE A 1 3.607 3.805 1.213 1.00 33.32 H new ATOM 0 HA ILE A 1 3.810 2.961 -1.387 1.00 54.53 H new ATOM 0 HB ILE A 1 6.177 2.644 -0.839 1.00 40.12 H new ATOM 0 HG12 ILE A 1 5.557 3.445 2.008 1.00 32.11 H new ATOM 0 HG13 ILE A 1 5.847 1.790 1.508 1.00 32.11 H new ATOM 0 HG21 ILE A 1 6.579 5.044 -0.241 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.304 4.856 -1.468 1.00 24.31 H new ATOM 0 HG23 ILE A 1 4.868 5.192 0.225 1.00 24.31 H new ATOM 0 HD11 ILE A 1 7.901 2.803 2.421 1.00 34.13 H new ATOM 0 HD12 ILE A 1 8.114 2.419 0.696 1.00 34.13 H new ATOM 0 HD13 ILE A 1 7.819 4.099 1.204 1.00 34.13 H new ATOM 20 N LEU A 2 4.565 0.411 -1.426 1.00 33.43 N ATOM 21 CA LEU A 2 4.698 -1.047 -1.497 1.00 2.13 C ATOM 22 C LEU A 2 6.110 -1.440 -1.004 1.00 60.11 C ATOM 23 O LEU A 2 7.020 -0.604 -1.054 1.00 73.45 O ATOM 24 CB LEU A 2 4.548 -1.486 -2.977 1.00 31.44 C ATOM 25 CG LEU A 2 3.089 -1.734 -3.426 1.00 63.14 C ATOM 26 CD1 LEU A 2 2.219 -0.466 -3.425 1.00 3.41 C ATOM 27 CD2 LEU A 2 3.053 -2.396 -4.811 1.00 0.33 C ATOM 0 H LEU A 2 4.916 0.886 -2.257 1.00 33.43 H new ATOM 0 HA LEU A 2 3.937 -1.527 -0.881 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.987 -0.720 -3.617 1.00 31.44 H new ATOM 0 HB3 LEU A 2 5.123 -2.399 -3.132 1.00 31.44 H new ATOM 0 HG LEU A 2 2.659 -2.407 -2.684 1.00 63.14 H new ATOM 0 HD11 LEU A 2 1.210 -0.717 -3.751 1.00 3.41 H new ATOM 0 HD12 LEU A 2 2.183 -0.051 -2.418 1.00 3.41 H new ATOM 0 HD13 LEU A 2 2.647 0.270 -4.106 1.00 3.41 H new ATOM 0 HD21 LEU A 2 2.017 -2.562 -5.108 1.00 0.33 H new ATOM 0 HD22 LEU A 2 3.539 -1.746 -5.538 1.00 0.33 H new ATOM 0 HD23 LEU A 2 3.576 -3.351 -4.771 1.00 0.33 H new ATOM 39 N PRO A 3 6.323 -2.691 -0.535 1.00 60.51 N ATOM 40 CA PRO A 3 7.635 -3.170 -0.076 1.00 64.32 C ATOM 41 C PRO A 3 8.587 -3.438 -1.260 1.00 50.42 C ATOM 42 O PRO A 3 8.693 -4.559 -1.749 1.00 30.13 O ATOM 43 CB PRO A 3 7.313 -4.442 0.731 1.00 71.00 C ATOM 44 CG PRO A 3 6.018 -4.971 0.129 1.00 44.34 C ATOM 45 CD PRO A 3 5.292 -3.722 -0.368 1.00 55.53 C ATOM 0 HA PRO A 3 8.164 -2.435 0.531 1.00 64.32 H new ATOM 0 HB2 PRO A 3 8.115 -5.175 0.649 1.00 71.00 H new ATOM 0 HB3 PRO A 3 7.193 -4.218 1.791 1.00 71.00 H new ATOM 0 HG2 PRO A 3 6.214 -5.667 -0.686 1.00 44.34 H new ATOM 0 HG3 PRO A 3 5.425 -5.507 0.870 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.780 -3.918 -1.310 1.00 55.53 H new ATOM 0 HD3 PRO A 3 4.533 -3.402 0.346 1.00 55.53 H new ATOM 53 N TRP A 4 9.310 -2.402 -1.704 1.00 61.53 N ATOM 54 CA TRP A 4 10.244 -2.347 -2.840 1.00 71.12 C ATOM 55 C TRP A 4 11.393 -3.387 -2.907 1.00 64.35 C ATOM 56 O TRP A 4 12.229 -3.307 -3.806 1.00 13.23 O ATOM 57 CB TRP A 4 10.797 -0.904 -2.950 1.00 13.51 C ATOM 58 CG TRP A 4 10.000 0.045 -3.792 1.00 61.30 C ATOM 59 CD1 TRP A 4 9.756 -0.112 -5.114 1.00 14.13 C ATOM 60 CD2 TRP A 4 9.385 1.318 -3.419 1.00 23.02 C ATOM 61 NE1 TRP A 4 9.036 0.967 -5.581 1.00 1.42 N ATOM 62 CE2 TRP A 4 8.792 1.890 -4.587 1.00 73.44 C ATOM 63 CE3 TRP A 4 9.286 2.065 -2.222 1.00 74.22 C ATOM 64 CZ2 TRP A 4 8.146 3.138 -4.571 1.00 0.30 C ATOM 65 CZ3 TRP A 4 8.651 3.324 -2.196 1.00 24.13 C ATOM 66 CH2 TRP A 4 8.080 3.861 -3.366 1.00 33.03 C ATOM 0 H TRP A 4 9.252 -1.498 -1.236 1.00 61.53 H new ATOM 0 HA TRP A 4 9.639 -2.639 -3.699 1.00 71.12 H new ATOM 0 HB2 TRP A 4 10.875 -0.489 -1.945 1.00 13.51 H new ATOM 0 HB3 TRP A 4 11.808 -0.954 -3.353 1.00 13.51 H new ATOM 0 HD1 TRP A 4 10.076 -0.953 -5.711 1.00 14.13 H new ATOM 0 HE1 TRP A 4 8.722 1.070 -6.546 1.00 1.42 H new ATOM 0 HE3 TRP A 4 9.705 1.664 -1.311 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 7.706 3.537 -5.473 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 8.602 3.881 -1.272 1.00 24.13 H new ATOM 0 HH2 TRP A 4 7.593 4.825 -3.338 1.00 33.03 H new ATOM 77 N LYS A 5 11.479 -4.344 -1.975 1.00 51.43 N ATOM 78 CA LYS A 5 12.402 -5.480 -2.009 1.00 30.10 C ATOM 79 C LYS A 5 11.845 -6.667 -1.195 1.00 34.24 C ATOM 80 O LYS A 5 12.548 -7.272 -0.373 1.00 4.12 O ATOM 81 CB LYS A 5 13.872 -5.030 -1.743 1.00 53.45 C ATOM 82 CG LYS A 5 14.837 -5.325 -2.920 1.00 74.44 C ATOM 83 CD LYS A 5 15.892 -4.233 -3.194 1.00 32.22 C ATOM 84 CE LYS A 5 15.305 -2.997 -3.912 1.00 71.12 C ATOM 85 NZ LYS A 5 16.347 -2.061 -4.380 1.00 60.44 N1+ ATOM 0 H LYS A 5 10.884 -4.346 -1.146 1.00 51.43 H new ATOM 0 HA LYS A 5 12.471 -5.892 -3.016 1.00 30.10 H new ATOM 0 HB2 LYS A 5 13.883 -3.960 -1.535 1.00 53.45 H new ATOM 0 HB3 LYS A 5 14.240 -5.532 -0.848 1.00 53.45 H new ATOM 0 HG2 LYS A 5 15.353 -6.264 -2.719 1.00 74.44 H new ATOM 0 HG3 LYS A 5 14.247 -5.473 -3.824 1.00 74.44 H new ATOM 0 HD2 LYS A 5 16.338 -3.921 -2.250 1.00 32.22 H new ATOM 0 HD3 LYS A 5 16.693 -4.653 -3.802 1.00 32.22 H new ATOM 0 HE2 LYS A 5 14.709 -3.326 -4.763 1.00 71.12 H new ATOM 0 HE3 LYS A 5 14.631 -2.474 -3.234 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.899 -1.251 -4.854 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 16.901 -1.723 -3.567 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 16.976 -2.549 -5.049 1.00 60.44 H new ATOM 99 N TRP A 6 10.553 -6.954 -1.422 1.00 10.01 N ATOM 100 CA TRP A 6 9.753 -8.065 -0.892 1.00 33.32 C ATOM 101 C TRP A 6 10.350 -9.449 -1.221 1.00 41.55 C ATOM 102 O TRP A 6 11.187 -9.575 -2.115 1.00 40.21 O ATOM 103 CB TRP A 6 8.321 -7.942 -1.447 1.00 33.41 C ATOM 104 CG TRP A 6 7.276 -8.793 -0.794 1.00 50.45 C ATOM 105 CD1 TRP A 6 6.848 -8.661 0.483 1.00 1.12 C ATOM 106 CD2 TRP A 6 6.517 -9.903 -1.360 1.00 13.01 C ATOM 107 NE1 TRP A 6 5.890 -9.617 0.746 1.00 44.55 N ATOM 108 CE2 TRP A 6 5.640 -10.410 -0.355 1.00 71.24 C ATOM 109 CE3 TRP A 6 6.475 -10.536 -2.626 1.00 75.32 C ATOM 110 CZ2 TRP A 6 4.768 -11.487 -0.590 1.00 60.34 C ATOM 111 CZ3 TRP A 6 5.595 -11.610 -2.878 1.00 34.45 C ATOM 112 CH2 TRP A 6 4.742 -12.085 -1.862 1.00 61.53 C ATOM 0 H TRP A 6 9.994 -6.361 -2.036 1.00 10.01 H new ATOM 0 HA TRP A 6 9.750 -7.995 0.196 1.00 33.32 H new ATOM 0 HB2 TRP A 6 8.012 -6.900 -1.366 1.00 33.41 H new ATOM 0 HB3 TRP A 6 8.345 -8.186 -2.509 1.00 33.41 H new ATOM 0 HD1 TRP A 6 7.202 -7.922 1.187 1.00 1.12 H new ATOM 0 HE1 TRP A 6 5.422 -9.725 1.646 1.00 44.55 H new ATOM 0 HE3 TRP A 6 7.129 -10.190 -3.413 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 4.125 -11.851 0.198 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 5.575 -12.070 -3.855 1.00 34.45 H new ATOM 0 HH2 TRP A 6 4.070 -12.907 -2.060 1.00 61.53 H new ATOM 123 N LYS A 7 9.966 -10.472 -0.451 1.00 5.03 N ATOM 124 CA LYS A 7 10.455 -11.848 -0.512 1.00 10.53 C ATOM 125 C LYS A 7 9.275 -12.774 -0.210 1.00 73.35 C ATOM 126 O LYS A 7 8.364 -12.380 0.518 1.00 14.52 O ATOM 127 CB LYS A 7 11.629 -12.054 0.475 1.00 64.53 C ATOM 128 CG LYS A 7 12.876 -11.206 0.162 1.00 45.51 C ATOM 129 CD LYS A 7 13.911 -11.184 1.292 1.00 22.03 C ATOM 130 CE LYS A 7 14.905 -10.021 1.140 1.00 43.21 C ATOM 131 NZ LYS A 7 14.245 -8.709 1.308 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.261 -10.351 0.276 1.00 5.03 H new ATOM 0 HA LYS A 7 10.847 -12.077 -1.503 1.00 10.53 H new ATOM 0 HB2 LYS A 7 11.287 -11.818 1.483 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.910 -13.107 0.472 1.00 64.53 H new ATOM 0 HG2 LYS A 7 13.348 -11.591 -0.742 1.00 45.51 H new ATOM 0 HG3 LYS A 7 12.564 -10.184 -0.052 1.00 45.51 H new ATOM 0 HD2 LYS A 7 13.399 -11.101 2.251 1.00 22.03 H new ATOM 0 HD3 LYS A 7 14.456 -12.128 1.303 1.00 22.03 H new ATOM 0 HE2 LYS A 7 15.701 -10.124 1.877 1.00 43.21 H new ATOM 0 HE3 LYS A 7 15.373 -10.069 0.157 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 14.963 -7.982 1.503 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 13.732 -8.464 0.437 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 13.575 -8.756 2.102 1.00 62.12 H new ATOM 145 N TRP A 8 9.298 -14.000 -0.737 1.00 25.42 N ATOM 146 CA TRP A 8 8.244 -14.994 -0.593 1.00 1.54 C ATOM 147 C TRP A 8 8.898 -16.370 -0.472 1.00 22.23 C ATOM 148 O TRP A 8 9.955 -16.592 -1.059 1.00 32.13 O ATOM 149 CB TRP A 8 7.266 -14.873 -1.775 1.00 54.32 C ATOM 150 CG TRP A 8 5.938 -15.549 -1.639 1.00 71.22 C ATOM 151 CD1 TRP A 8 5.118 -15.462 -0.566 1.00 54.22 C ATOM 152 CD2 TRP A 8 5.233 -16.378 -2.614 1.00 43.22 C ATOM 153 NE1 TRP A 8 3.961 -16.172 -0.811 1.00 53.12 N ATOM 154 CE2 TRP A 8 3.967 -16.746 -2.066 1.00 61.44 C ATOM 155 CE3 TRP A 8 5.524 -16.839 -3.920 1.00 22.23 C ATOM 156 CZ2 TRP A 8 3.034 -17.518 -2.781 1.00 23.22 C ATOM 157 CZ3 TRP A 8 4.600 -17.617 -4.645 1.00 24.30 C ATOM 158 CH2 TRP A 8 3.356 -17.956 -4.079 1.00 71.34 C ATOM 0 H TRP A 8 10.083 -14.336 -1.296 1.00 25.42 H new ATOM 0 HA TRP A 8 7.653 -14.835 0.309 1.00 1.54 H new ATOM 0 HB2 TRP A 8 7.088 -13.813 -1.958 1.00 54.32 H new ATOM 0 HB3 TRP A 8 7.758 -15.272 -2.662 1.00 54.32 H new ATOM 0 HD1 TRP A 8 5.336 -14.920 0.342 1.00 54.22 H new ATOM 0 HE1 TRP A 8 3.194 -16.262 -0.145 1.00 53.12 H new ATOM 0 HE3 TRP A 8 6.474 -16.589 -4.370 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 2.082 -17.772 -2.339 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 4.847 -17.955 -5.640 1.00 24.30 H new ATOM 0 HH2 TRP A 8 2.650 -18.551 -4.640 1.00 71.34 H new ATOM 169 N THR A 9 8.276 -17.286 0.276 1.00 25.21 N ATOM 170 CA THR A 9 8.765 -18.644 0.504 1.00 12.20 C ATOM 171 C THR A 9 7.565 -19.618 0.584 1.00 41.15 C ATOM 172 O THR A 9 7.083 -19.926 1.678 1.00 51.33 O ATOM 173 CB THR A 9 9.798 -18.659 1.663 1.00 24.02 C ATOM 174 OG1 THR A 9 10.464 -19.935 1.589 1.00 31.33 O ATOM 175 CG2 THR A 9 9.222 -18.333 3.067 1.00 64.25 C ATOM 0 H THR A 9 7.394 -17.095 0.752 1.00 25.21 H new ATOM 0 HA THR A 9 9.347 -19.024 -0.336 1.00 12.20 H new ATOM 0 HB THR A 9 10.505 -17.840 1.532 1.00 24.02 H new ATOM 0 HG1 THR A 9 11.133 -19.997 2.303 1.00 31.33 H new ATOM 0 HG21 THR A 9 10.022 -18.369 3.806 1.00 64.25 H new ATOM 0 HG22 THR A 9 8.782 -17.336 3.057 1.00 64.25 H new ATOM 0 HG23 THR A 9 8.456 -19.065 3.325 1.00 64.25 H new