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+ -117:sc= 0.129 (180deg=-0.192) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= 1.23 (180deg=1.08) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.187 7.598 -2.847 1.00 33.32 N1+ ATOM 2 CA ILE A 1 7.784 6.234 -3.233 1.00 54.53 C ATOM 3 C ILE A 1 7.967 5.329 -2.008 1.00 61.11 C ATOM 4 O ILE A 1 8.704 5.728 -1.110 1.00 5.25 O ATOM 5 CB ILE A 1 8.601 5.739 -4.461 1.00 40.12 C ATOM 6 CG1 ILE A 1 10.134 5.658 -4.221 1.00 32.11 C ATOM 7 CG2 ILE A 1 8.278 6.580 -5.714 1.00 24.31 C ATOM 8 CD1 ILE A 1 10.887 4.869 -5.303 1.00 34.13 C ATOM 0 H1 ILE A 1 7.368 8.235 -2.917 1.00 33.32 H new ATOM 0 H2 ILE A 1 8.538 7.592 -1.868 1.00 33.32 H new ATOM 0 H3 ILE A 1 8.940 7.931 -3.483 1.00 33.32 H new ATOM 0 HA ILE A 1 6.739 6.214 -3.542 1.00 54.53 H new ATOM 0 HB ILE A 1 8.281 4.710 -4.628 1.00 40.12 H new ATOM 0 HG12 ILE A 1 10.539 6.669 -4.172 1.00 32.11 H new ATOM 0 HG13 ILE A 1 10.317 5.194 -3.252 1.00 32.11 H new ATOM 0 HG21 ILE A 1 8.862 6.214 -6.558 1.00 24.31 H new ATOM 0 HG22 ILE A 1 7.216 6.497 -5.944 1.00 24.31 H new ATOM 0 HG23 ILE A 1 8.528 7.624 -5.526 1.00 24.31 H new ATOM 0 HD11 ILE A 1 11.951 4.855 -5.069 1.00 34.13 H new ATOM 0 HD12 ILE A 1 10.510 3.847 -5.337 1.00 34.13 H new ATOM 0 HD13 ILE A 1 10.735 5.344 -6.272 1.00 34.13 H new ATOM 20 N LEU A 2 7.347 4.144 -1.972 1.00 33.43 N ATOM 21 CA LEU A 2 7.509 3.162 -0.898 1.00 2.13 C ATOM 22 C LEU A 2 7.489 1.752 -1.522 1.00 60.11 C ATOM 23 O LEU A 2 6.403 1.216 -1.735 1.00 73.45 O ATOM 24 CB LEU A 2 6.442 3.408 0.203 1.00 31.44 C ATOM 25 CG LEU A 2 6.724 2.808 1.604 1.00 63.14 C ATOM 26 CD1 LEU A 2 6.748 1.271 1.643 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.968 3.409 2.276 1.00 0.33 C ATOM 0 H LEU A 2 6.706 3.836 -2.704 1.00 33.43 H new ATOM 0 HA LEU A 2 8.468 3.263 -0.390 1.00 2.13 H new ATOM 0 HB2 LEU A 2 6.313 4.485 0.315 1.00 31.44 H new ATOM 0 HB3 LEU A 2 5.492 3.009 -0.151 1.00 31.44 H new ATOM 0 HG LEU A 2 5.859 3.105 2.197 1.00 63.14 H new ATOM 0 HD11 LEU A 2 6.952 0.936 2.660 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.782 0.884 1.320 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.528 0.902 0.977 1.00 3.41 H new ATOM 0 HD21 LEU A 2 8.112 2.948 3.253 1.00 0.33 H new ATOM 0 HD22 LEU A 2 8.844 3.222 1.654 1.00 0.33 H new ATOM 0 HD23 LEU A 2 7.832 4.484 2.398 1.00 0.33 H new ATOM 39 N PRO A 3 8.643 1.149 -1.881 1.00 60.51 N ATOM 40 CA PRO A 3 8.692 -0.244 -2.341 1.00 64.32 C ATOM 41 C PRO A 3 8.674 -1.196 -1.125 1.00 50.42 C ATOM 42 O PRO A 3 9.676 -1.300 -0.417 1.00 30.13 O ATOM 43 CB PRO A 3 10.022 -0.329 -3.114 1.00 71.00 C ATOM 44 CG PRO A 3 10.923 0.719 -2.468 1.00 44.34 C ATOM 45 CD PRO A 3 9.958 1.794 -1.966 1.00 55.53 C ATOM 0 HA PRO A 3 7.844 -0.532 -2.962 1.00 64.32 H new ATOM 0 HB2 PRO A 3 10.459 -1.325 -3.039 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.876 -0.124 -4.174 1.00 71.00 H new ATOM 0 HG2 PRO A 3 11.504 0.293 -1.650 1.00 44.34 H new ATOM 0 HG3 PRO A 3 11.635 1.128 -3.185 1.00 44.34 H new ATOM 0 HD2 PRO A 3 10.270 2.175 -0.993 1.00 55.53 H new ATOM 0 HD3 PRO A 3 9.932 2.644 -2.648 1.00 55.53 H new ATOM 53 N TRP A 4 7.548 -1.890 -0.892 1.00 61.53 N ATOM 54 CA TRP A 4 7.294 -2.776 0.256 1.00 71.12 C ATOM 55 C TRP A 4 8.309 -3.922 0.436 1.00 64.35 C ATOM 56 O TRP A 4 8.705 -4.233 1.557 1.00 13.23 O ATOM 57 CB TRP A 4 5.863 -3.359 0.164 1.00 13.51 C ATOM 58 CG TRP A 4 4.821 -2.628 0.953 1.00 61.30 C ATOM 59 CD1 TRP A 4 4.384 -2.993 2.178 1.00 14.13 C ATOM 60 CD2 TRP A 4 4.078 -1.419 0.605 1.00 23.02 C ATOM 61 NE1 TRP A 4 3.435 -2.093 2.617 1.00 1.42 N ATOM 62 CE2 TRP A 4 3.212 -1.095 1.694 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.040 -0.556 -0.516 1.00 74.22 C ATOM 64 CZ2 TRP A 4 2.371 0.032 1.681 1.00 0.30 C ATOM 65 CZ3 TRP A 4 3.205 0.580 -0.541 1.00 24.13 C ATOM 66 CH2 TRP A 4 2.373 0.876 0.555 1.00 33.03 C ATOM 0 H TRP A 4 6.753 -1.847 -1.529 1.00 61.53 H new ATOM 0 HA TRP A 4 7.408 -2.144 1.137 1.00 71.12 H new ATOM 0 HB2 TRP A 4 5.560 -3.371 -0.883 1.00 13.51 H new ATOM 0 HB3 TRP A 4 5.889 -4.396 0.500 1.00 13.51 H new ATOM 0 HD1 TRP A 4 4.725 -3.857 2.729 1.00 14.13 H new ATOM 0 HE1 TRP A 4 2.957 -2.159 3.516 1.00 1.42 H new ATOM 0 HE3 TRP A 4 4.664 -0.772 -1.371 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 1.732 0.247 2.524 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 3.204 1.227 -1.406 1.00 24.13 H new ATOM 0 HH2 TRP A 4 1.738 1.749 0.532 1.00 33.03 H new ATOM 77 N LYS A 5 8.716 -4.559 -0.673 1.00 51.43 N ATOM 78 CA LYS A 5 9.706 -5.639 -0.737 1.00 30.10 C ATOM 79 C LYS A 5 9.208 -6.919 -0.035 1.00 34.24 C ATOM 80 O LYS A 5 9.822 -7.408 0.919 1.00 4.12 O ATOM 81 CB LYS A 5 11.112 -5.180 -0.268 1.00 53.45 C ATOM 82 CG LYS A 5 11.742 -4.114 -1.184 1.00 74.44 C ATOM 83 CD LYS A 5 13.103 -3.619 -0.673 1.00 32.22 C ATOM 84 CE LYS A 5 13.696 -2.514 -1.564 1.00 71.12 C ATOM 85 NZ LYS A 5 15.016 -2.068 -1.077 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.344 -4.321 -1.593 1.00 51.43 H new ATOM 0 HA LYS A 5 9.826 -5.904 -1.787 1.00 30.10 H new ATOM 0 HB2 LYS A 5 11.038 -4.782 0.744 1.00 53.45 H new ATOM 0 HB3 LYS A 5 11.773 -6.046 -0.222 1.00 53.45 H new ATOM 0 HG2 LYS A 5 11.864 -4.528 -2.185 1.00 74.44 H new ATOM 0 HG3 LYS A 5 11.061 -3.267 -1.270 1.00 74.44 H new ATOM 0 HD2 LYS A 5 12.991 -3.242 0.344 1.00 32.22 H new ATOM 0 HD3 LYS A 5 13.798 -4.457 -0.627 1.00 32.22 H new ATOM 0 HE2 LYS A 5 13.791 -2.882 -2.586 1.00 71.12 H new ATOM 0 HE3 LYS A 5 13.013 -1.665 -1.593 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.383 -1.323 -1.703 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 14.921 -1.693 -0.111 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 15.675 -2.873 -1.073 1.00 60.44 H new ATOM 99 N TRP A 6 8.091 -7.469 -0.525 1.00 10.01 N ATOM 100 CA TRP A 6 7.620 -8.826 -0.235 1.00 33.32 C ATOM 101 C TRP A 6 8.628 -9.837 -0.810 1.00 41.55 C ATOM 102 O TRP A 6 9.272 -9.550 -1.817 1.00 40.21 O ATOM 103 CB TRP A 6 6.223 -9.023 -0.851 1.00 33.41 C ATOM 104 CG TRP A 6 5.203 -8.004 -0.434 1.00 50.45 C ATOM 105 CD1 TRP A 6 4.639 -7.081 -1.246 1.00 1.12 C ATOM 106 CD2 TRP A 6 4.629 -7.779 0.890 1.00 13.01 C ATOM 107 NE1 TRP A 6 3.771 -6.296 -0.515 1.00 44.55 N ATOM 108 CE2 TRP A 6 3.720 -6.682 0.808 1.00 71.24 C ATOM 109 CE3 TRP A 6 4.775 -8.395 2.157 1.00 75.32 C ATOM 110 CZ2 TRP A 6 2.995 -6.217 1.919 1.00 60.34 C ATOM 111 CZ3 TRP A 6 4.052 -7.941 3.279 1.00 34.45 C ATOM 112 CH2 TRP A 6 3.165 -6.853 3.163 1.00 61.53 C ATOM 0 H TRP A 6 7.470 -6.963 -1.156 1.00 10.01 H new ATOM 0 HA TRP A 6 7.544 -8.982 0.841 1.00 33.32 H new ATOM 0 HB2 TRP A 6 6.314 -9.002 -1.937 1.00 33.41 H new ATOM 0 HB3 TRP A 6 5.858 -10.014 -0.580 1.00 33.41 H new ATOM 0 HD1 TRP A 6 4.837 -6.975 -2.302 1.00 1.12 H new ATOM 0 HE1 TRP A 6 3.232 -5.523 -0.906 1.00 44.55 H new ATOM 0 HE3 TRP A 6 5.453 -9.228 2.266 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 2.316 -5.383 1.819 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 4.179 -8.430 4.233 1.00 34.45 H new ATOM 0 HH2 TRP A 6 2.616 -6.508 4.027 1.00 61.53 H new ATOM 123 N LYS A 7 8.831 -10.962 -0.117 1.00 5.03 N ATOM 124 CA LYS A 7 9.997 -11.836 -0.301 1.00 10.53 C ATOM 125 C LYS A 7 9.638 -13.273 -0.699 1.00 73.35 C ATOM 126 O LYS A 7 10.534 -14.020 -1.068 1.00 14.52 O ATOM 127 CB LYS A 7 10.849 -11.794 0.988 1.00 64.53 C ATOM 128 CG LYS A 7 11.624 -10.470 1.161 1.00 45.51 C ATOM 129 CD LYS A 7 12.087 -10.203 2.604 1.00 22.03 C ATOM 130 CE LYS A 7 10.962 -9.725 3.546 1.00 43.21 C ATOM 131 NZ LYS A 7 10.573 -8.321 3.301 1.00 62.12 N1+ ATOM 0 H LYS A 7 8.183 -11.296 0.596 1.00 5.03 H new ATOM 0 HA LYS A 7 10.572 -11.456 -1.145 1.00 10.53 H new ATOM 0 HB2 LYS A 7 10.199 -11.943 1.850 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.557 -12.623 0.975 1.00 64.53 H new ATOM 0 HG2 LYS A 7 12.496 -10.482 0.507 1.00 45.51 H new ATOM 0 HG3 LYS A 7 10.991 -9.645 0.834 1.00 45.51 H new ATOM 0 HD2 LYS A 7 12.523 -11.116 3.010 1.00 22.03 H new ATOM 0 HD3 LYS A 7 12.877 -9.452 2.588 1.00 22.03 H new ATOM 0 HE2 LYS A 7 10.090 -10.367 3.419 1.00 43.21 H new ATOM 0 HE3 LYS A 7 11.289 -9.832 4.580 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 9.690 -8.112 3.809 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 11.326 -7.688 3.640 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.429 -8.173 2.282 1.00 62.12 H new ATOM 145 N TRP A 8 8.353 -13.646 -0.625 1.00 25.42 N ATOM 146 CA TRP A 8 7.766 -14.884 -1.147 1.00 1.54 C ATOM 147 C TRP A 8 8.407 -16.171 -0.586 1.00 22.23 C ATOM 148 O TRP A 8 9.056 -16.928 -1.305 1.00 32.13 O ATOM 149 CB TRP A 8 7.709 -14.861 -2.689 1.00 54.32 C ATOM 150 CG TRP A 8 6.724 -15.832 -3.273 1.00 71.22 C ATOM 151 CD1 TRP A 8 7.028 -16.878 -4.073 1.00 54.22 C ATOM 152 CD2 TRP A 8 5.274 -15.883 -3.082 1.00 43.22 C ATOM 153 NE1 TRP A 8 5.874 -17.567 -4.391 1.00 53.12 N ATOM 154 CE2 TRP A 8 4.764 -17.007 -3.797 1.00 61.44 C ATOM 155 CE3 TRP A 8 4.334 -15.096 -2.373 1.00 22.23 C ATOM 156 CZ2 TRP A 8 3.396 -17.339 -3.802 1.00 23.22 C ATOM 157 CZ3 TRP A 8 2.961 -15.420 -2.366 1.00 24.30 C ATOM 158 CH2 TRP A 8 2.493 -16.540 -3.078 1.00 71.34 C ATOM 0 H TRP A 8 7.656 -13.055 -0.172 1.00 25.42 H new ATOM 0 HA TRP A 8 6.741 -14.917 -0.779 1.00 1.54 H new ATOM 0 HB2 TRP A 8 7.452 -13.854 -3.019 1.00 54.32 H new ATOM 0 HB3 TRP A 8 8.701 -15.082 -3.083 1.00 54.32 H new ATOM 0 HD1 TRP A 8 8.021 -17.136 -4.412 1.00 54.22 H new ATOM 0 HE1 TRP A 8 5.847 -18.390 -4.992 1.00 53.12 H new ATOM 0 HE3 TRP A 8 4.675 -14.230 -1.826 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 3.044 -18.197 -4.355 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 2.266 -14.806 -1.812 1.00 24.30 H new ATOM 0 HH2 TRP A 8 1.441 -16.786 -3.068 1.00 71.34 H new ATOM 169 N THR A 9 8.191 -16.440 0.709 1.00 25.21 N ATOM 170 CA THR A 9 8.344 -17.767 1.314 1.00 12.20 C ATOM 171 C THR A 9 7.668 -18.890 0.485 1.00 41.15 C ATOM 172 O THR A 9 6.531 -18.684 0.049 1.00 51.33 O ATOM 173 CB THR A 9 7.931 -17.781 2.817 1.00 24.02 C ATOM 174 OG1 THR A 9 6.525 -17.503 3.073 1.00 31.33 O ATOM 175 CG2 THR A 9 8.813 -16.899 3.721 1.00 64.25 C ATOM 0 H THR A 9 7.899 -15.726 1.377 1.00 25.21 H new ATOM 0 HA THR A 9 9.410 -17.994 1.291 1.00 12.20 H new ATOM 0 HB THR A 9 8.104 -18.822 3.089 1.00 24.02 H new ATOM 0 HG1 THR A 9 6.356 -17.534 4.038 1.00 31.33 H new ATOM 0 HG21 THR A 9 8.459 -16.964 4.750 1.00 64.25 H new ATOM 0 HG22 THR A 9 9.846 -17.244 3.670 1.00 64.25 H new ATOM 0 HG23 THR A 9 8.759 -15.864 3.384 1.00 64.25 H new