USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 67:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.670 -0.026 -0.862 1.00 25.00 N ATOM 30 CA LEU A 3 -17.366 -1.456 -0.877 1.00 25.00 C ATOM 31 C LEU A 3 -18.154 -2.142 -1.988 1.00 25.00 C ATOM 32 O LEU A 3 -17.631 -2.988 -2.708 1.00 25.00 O ATOM 33 CB LEU A 3 -17.702 -2.072 0.483 1.00 25.00 C ATOM 34 CG LEU A 3 -16.666 -3.043 1.068 1.00 25.00 C ATOM 35 CD1 LEU A 3 -17.044 -3.371 2.502 1.00 25.00 C ATOM 36 CD2 LEU A 3 -16.551 -4.321 0.249 1.00 25.00 C ATOM 0 HA LEU A 3 -16.302 -1.598 -1.069 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.852 -1.262 1.197 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.652 -2.599 0.394 1.00 25.00 H new ATOM 0 HG LEU A 3 -15.691 -2.556 1.039 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.312 -4.060 2.923 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -17.061 -2.455 3.092 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -18.031 -3.834 2.521 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -15.807 -4.977 0.701 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -17.516 -4.828 0.228 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -16.248 -4.075 -0.769 1.00 25.00 H new ATOM 48 N LYS A 4 -19.394 -1.720 -2.182 1.00 25.00 N ATOM 49 CA LYS A 4 -20.233 -2.249 -3.260 1.00 25.00 C ATOM 50 C LYS A 4 -19.647 -1.842 -4.621 1.00 25.00 C ATOM 51 O LYS A 4 -19.677 -2.610 -5.586 1.00 25.00 O ATOM 52 CB LYS A 4 -21.674 -1.733 -3.123 1.00 25.00 C ATOM 53 CG LYS A 4 -22.669 -2.443 -4.029 1.00 25.00 C ATOM 54 CD LYS A 4 -24.028 -1.784 -3.947 1.00 25.00 C ATOM 55 CE LYS A 4 -25.077 -2.505 -4.786 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.379 -1.727 -4.772 1.00 25.00 N ATOM 0 H LYS A 4 -19.848 -1.010 -1.607 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.252 -3.337 -3.191 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.994 -1.847 -2.087 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.691 -0.666 -3.346 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.311 -2.423 -5.058 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.749 -3.491 -3.740 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.354 -1.758 -2.907 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.948 -0.750 -4.282 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.721 -2.616 -5.810 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.240 -3.509 -4.395 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.088 -2.226 -5.346 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.723 -1.643 -3.794 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.220 -0.778 -5.166 1.00 25.00 H new ATOM 70 N TRP A 5 -19.073 -0.648 -4.688 1.00 25.00 N ATOM 71 CA TRP A 5 -18.430 -0.166 -5.909 1.00 25.00 C ATOM 72 C TRP A 5 -17.221 -1.041 -6.264 1.00 25.00 C ATOM 73 O TRP A 5 -17.056 -1.441 -7.414 1.00 25.00 O ATOM 74 CB TRP A 5 -18.010 1.288 -5.720 1.00 25.00 C ATOM 75 CG TRP A 5 -17.620 1.995 -6.980 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.438 2.686 -7.826 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.300 2.141 -7.526 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.742 3.239 -8.858 1.00 25.00 N ATOM 79 CE2 TRP A 5 -16.419 2.936 -8.708 1.00 25.00 C ATOM 80 CE3 TRP A 5 -15.022 1.714 -7.128 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -15.307 3.297 -9.488 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.894 2.085 -7.906 1.00 25.00 C ATOM 83 CH2 TRP A 5 -14.058 2.866 -9.083 1.00 25.00 C ATOM 0 H TRP A 5 -19.038 0.009 -3.909 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.138 -0.226 -6.735 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.832 1.832 -5.254 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.171 1.322 -5.026 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.506 2.782 -7.694 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -18.143 3.789 -9.618 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.899 1.111 -6.241 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -15.425 3.895 -10.380 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.906 1.772 -7.602 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -13.191 3.127 -9.671 1.00 25.00 H new ATOM 94 N ILE A 6 -16.423 -1.392 -5.270 1.00 25.00 N ATOM 95 CA ILE A 6 -15.293 -2.306 -5.469 1.00 25.00 C ATOM 96 C ILE A 6 -15.808 -3.680 -5.894 1.00 25.00 C ATOM 97 O ILE A 6 -15.284 -4.292 -6.824 1.00 25.00 O ATOM 98 CB ILE A 6 -14.437 -2.445 -4.164 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.716 -1.120 -3.844 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.424 -3.598 -4.282 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.681 -0.642 -4.903 1.00 25.00 C ATOM 0 H ILE A 6 -16.531 -1.061 -4.311 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.657 -1.892 -6.252 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.115 -2.678 -3.343 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.467 -0.340 -3.719 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.206 -1.227 -2.887 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.845 -3.669 -3.361 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.956 -4.534 -4.449 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.752 -3.408 -5.119 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.235 0.298 -4.577 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.901 -1.395 -5.015 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.182 -0.494 -5.860 1.00 25.00 H new ATOM 113 N LYS A 7 -16.871 -4.142 -5.247 1.00 25.00 N ATOM 114 CA LYS A 7 -17.467 -5.441 -5.600 1.00 25.00 C ATOM 115 C LYS A 7 -18.024 -5.469 -7.020 1.00 25.00 C ATOM 116 O LYS A 7 -18.063 -6.516 -7.642 1.00 25.00 O ATOM 117 CB LYS A 7 -18.568 -5.817 -4.599 1.00 25.00 C ATOM 118 CG LYS A 7 -18.296 -7.084 -3.792 1.00 25.00 C ATOM 119 CD LYS A 7 -17.294 -6.862 -2.671 1.00 25.00 C ATOM 120 CE LYS A 7 -16.971 -8.177 -1.962 1.00 25.00 C ATOM 121 NZ LYS A 7 -16.035 -7.972 -0.808 1.00 25.00 N ATOM 0 H LYS A 7 -17.338 -3.651 -4.485 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.663 -6.176 -5.554 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.710 -4.986 -3.908 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.505 -5.943 -5.142 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.232 -7.449 -3.370 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.923 -7.861 -4.459 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.380 -6.428 -3.075 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -17.697 -6.147 -1.954 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -17.894 -8.634 -1.605 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -16.525 -8.873 -2.672 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -15.840 -8.886 -0.353 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -15.145 -7.560 -1.152 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -16.471 -7.328 -0.118 1.00 25.00 H new ATOM 135 N THR A 8 -18.403 -4.318 -7.544 1.00 25.00 N ATOM 136 CA THR A 8 -18.890 -4.229 -8.925 1.00 25.00 C ATOM 137 C THR A 8 -17.717 -4.394 -9.895 1.00 25.00 C ATOM 138 O THR A 8 -17.850 -5.040 -10.940 1.00 25.00 O ATOM 139 CB THR A 8 -19.576 -2.869 -9.191 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.575 -2.621 -8.191 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.255 -2.835 -10.539 1.00 25.00 C ATOM 0 H THR A 8 -18.386 -3.430 -7.043 1.00 25.00 H new ATOM 0 HA THR A 8 -19.621 -5.023 -9.077 1.00 25.00 H new ATOM 0 HB THR A 8 -18.796 -2.109 -9.164 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.143 -2.496 -7.321 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.724 -1.862 -10.686 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.516 -3.003 -11.323 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.015 -3.615 -10.583 1.00 25.00 H new ATOM 149 N LEU A 9 -16.556 -3.857 -9.539 1.00 25.00 N ATOM 150 CA LEU A 9 -15.357 -4.014 -10.371 1.00 25.00 C ATOM 151 C LEU A 9 -14.891 -5.467 -10.338 1.00 25.00 C ATOM 152 O LEU A 9 -14.357 -5.991 -11.317 1.00 25.00 O ATOM 153 CB LEU A 9 -14.201 -3.144 -9.861 1.00 25.00 C ATOM 154 CG LEU A 9 -14.337 -1.617 -9.778 1.00 25.00 C ATOM 155 CD1 LEU A 9 -12.996 -1.066 -9.299 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.705 -0.993 -11.112 1.00 25.00 C ATOM 0 H LEU A 9 -16.414 -3.313 -8.688 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.623 -3.709 -11.383 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -13.953 -3.497 -8.860 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.340 -3.354 -10.495 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.144 -1.369 -9.088 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.054 0.020 -9.227 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -12.761 -1.482 -8.320 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.215 -1.342 -10.008 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.789 0.088 -10.997 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.932 -1.221 -11.846 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.659 -1.397 -11.452 1.00 25.00 H new ATOM 168 N LEU A 10 -15.078 -6.110 -9.196 1.00 25.00 N ATOM 169 CA LEU A 10 -14.698 -7.511 -9.019 1.00 25.00 C ATOM 170 C LEU A 10 -15.618 -8.460 -9.781 1.00 25.00 C ATOM 171 O LEU A 10 -15.207 -9.544 -10.199 1.00 25.00 O ATOM 172 CB LEU A 10 -14.736 -7.867 -7.535 1.00 25.00 C ATOM 173 CG LEU A 10 -13.578 -7.328 -6.681 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.885 -7.545 -5.193 1.00 25.00 C ATOM 175 CD2 LEU A 10 -12.277 -8.002 -7.053 1.00 25.00 C ATOM 0 H LEU A 10 -15.494 -5.683 -8.368 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.690 -7.628 -9.418 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.672 -7.496 -7.117 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.754 -8.953 -7.443 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.472 -6.260 -6.872 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -13.061 -7.161 -4.592 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.802 -7.018 -4.930 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -14.010 -8.610 -4.999 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.472 -7.604 -6.435 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -12.364 -9.076 -6.889 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -12.056 -7.812 -8.103 1.00 25.00 H new