USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 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+ -175:sc= -0.0491 (180deg=-0.0757) USER MOD Single : A 5 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 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.129 4.581 -4.178 1.00 33.32 N1+ ATOM 2 CA ILE A 1 3.488 4.039 -4.008 1.00 54.53 C ATOM 3 C ILE A 1 3.468 3.119 -2.784 1.00 61.11 C ATOM 4 O ILE A 1 2.622 3.328 -1.919 1.00 5.25 O ATOM 5 CB ILE A 1 4.530 5.187 -3.877 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.217 6.197 -2.738 1.00 32.11 C ATOM 7 CG2 ILE A 1 4.720 5.907 -5.227 1.00 24.31 C ATOM 8 CD1 ILE A 1 5.363 7.173 -2.439 1.00 34.13 C ATOM 0 H1 ILE A 1 2.087 5.144 -5.051 1.00 33.32 H new ATOM 0 H2 ILE A 1 1.448 3.797 -4.238 1.00 33.32 H new ATOM 0 H3 ILE A 1 1.892 5.185 -3.365 1.00 33.32 H new ATOM 0 HA ILE A 1 3.791 3.464 -4.883 1.00 54.53 H new ATOM 0 HB ILE A 1 5.468 4.711 -3.592 1.00 40.12 H new ATOM 0 HG12 ILE A 1 3.328 6.768 -3.006 1.00 32.11 H new ATOM 0 HG13 ILE A 1 3.979 5.643 -1.830 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.453 6.706 -5.113 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.073 5.195 -5.973 1.00 24.31 H new ATOM 0 HG23 ILE A 1 3.769 6.330 -5.551 1.00 24.31 H new ATOM 0 HD11 ILE A 1 5.068 7.845 -1.633 1.00 34.13 H new ATOM 0 HD12 ILE A 1 6.249 6.613 -2.139 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.588 7.755 -3.333 1.00 34.13 H new ATOM 20 N LEU A 2 4.354 2.123 -2.721 1.00 33.43 N ATOM 21 CA LEU A 2 4.555 1.206 -1.600 1.00 2.13 C ATOM 22 C LEU A 2 6.061 0.905 -1.511 1.00 60.11 C ATOM 23 O LEU A 2 6.728 0.993 -2.547 1.00 73.45 O ATOM 24 CB LEU A 2 3.725 -0.093 -1.765 1.00 31.44 C ATOM 25 CG LEU A 2 2.204 0.035 -1.510 1.00 63.14 C ATOM 26 CD1 LEU A 2 1.402 0.130 -2.818 1.00 3.41 C ATOM 27 CD2 LEU A 2 1.683 -1.138 -0.663 1.00 0.33 C ATOM 0 H LEU A 2 4.986 1.924 -3.496 1.00 33.43 H new ATOM 0 HA LEU A 2 4.208 1.667 -0.675 1.00 2.13 H new ATOM 0 HB2 LEU A 2 3.873 -0.469 -2.778 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.125 -0.845 -1.085 1.00 31.44 H new ATOM 0 HG LEU A 2 2.059 0.964 -0.959 1.00 63.14 H new ATOM 0 HD11 LEU A 2 0.340 0.218 -2.588 1.00 3.41 H new ATOM 0 HD12 LEU A 2 1.726 1.006 -3.380 1.00 3.41 H new ATOM 0 HD13 LEU A 2 1.571 -0.767 -3.414 1.00 3.41 H new ATOM 0 HD21 LEU A 2 0.612 -1.021 -0.500 1.00 0.33 H new ATOM 0 HD22 LEU A 2 1.870 -2.076 -1.186 1.00 0.33 H new ATOM 0 HD23 LEU A 2 2.197 -1.149 0.298 1.00 0.33 H new ATOM 39 N PRO A 3 6.604 0.528 -0.333 1.00 60.51 N ATOM 40 CA PRO A 3 7.975 0.014 -0.223 1.00 64.32 C ATOM 41 C PRO A 3 8.023 -1.434 -0.749 1.00 50.42 C ATOM 42 O PRO A 3 7.232 -2.273 -0.313 1.00 30.13 O ATOM 43 CB PRO A 3 8.288 0.082 1.281 1.00 71.00 C ATOM 44 CG PRO A 3 6.933 -0.041 1.970 1.00 44.34 C ATOM 45 CD PRO A 3 5.940 0.564 0.974 1.00 55.53 C ATOM 0 HA PRO A 3 8.701 0.580 -0.807 1.00 64.32 H new ATOM 0 HB2 PRO A 3 8.959 -0.723 1.582 1.00 71.00 H new ATOM 0 HB3 PRO A 3 8.779 1.020 1.540 1.00 71.00 H new ATOM 0 HG2 PRO A 3 6.692 -1.081 2.189 1.00 44.34 H new ATOM 0 HG3 PRO A 3 6.920 0.495 2.919 1.00 44.34 H new ATOM 0 HD2 PRO A 3 5.011 -0.005 0.955 1.00 55.53 H new ATOM 0 HD3 PRO A 3 5.682 1.586 1.252 1.00 55.53 H new ATOM 53 N TRP A 4 8.938 -1.716 -1.684 1.00 61.53 N ATOM 54 CA TRP A 4 9.099 -3.022 -2.319 1.00 71.12 C ATOM 55 C TRP A 4 9.777 -3.980 -1.323 1.00 64.35 C ATOM 56 O TRP A 4 10.740 -3.597 -0.655 1.00 13.23 O ATOM 57 CB TRP A 4 9.982 -2.862 -3.576 1.00 13.51 C ATOM 58 CG TRP A 4 9.653 -3.810 -4.686 1.00 61.30 C ATOM 59 CD1 TRP A 4 10.128 -5.070 -4.822 1.00 14.13 C ATOM 60 CD2 TRP A 4 8.788 -3.580 -5.840 1.00 23.02 C ATOM 61 NE1 TRP A 4 9.600 -5.639 -5.964 1.00 1.42 N ATOM 62 CE2 TRP A 4 8.779 -4.760 -6.643 1.00 73.44 C ATOM 63 CE3 TRP A 4 8.018 -2.485 -6.299 1.00 74.22 C ATOM 64 CZ2 TRP A 4 8.046 -4.849 -7.841 1.00 0.30 C ATOM 65 CZ3 TRP A 4 7.280 -2.560 -7.499 1.00 24.13 C ATOM 66 CH2 TRP A 4 7.295 -3.739 -8.270 1.00 33.03 C ATOM 0 H TRP A 4 9.602 -1.022 -2.026 1.00 61.53 H new ATOM 0 HA TRP A 4 8.128 -3.426 -2.607 1.00 71.12 H new ATOM 0 HB2 TRP A 4 9.886 -1.841 -3.946 1.00 13.51 H new ATOM 0 HB3 TRP A 4 11.025 -3.001 -3.293 1.00 13.51 H new ATOM 0 HD1 TRP A 4 10.813 -5.555 -4.143 1.00 14.13 H new ATOM 0 HE1 TRP A 4 9.793 -6.593 -6.269 1.00 1.42 H new ATOM 0 HE3 TRP A 4 7.995 -1.574 -5.719 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 8.060 -5.758 -8.424 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 6.701 -1.710 -7.828 1.00 24.13 H new ATOM 0 HH2 TRP A 4 6.731 -3.791 -9.189 1.00 33.03 H new ATOM 77 N LYS A 5 9.248 -5.194 -1.168 1.00 51.43 N ATOM 78 CA LYS A 5 9.658 -6.148 -0.148 1.00 30.10 C ATOM 79 C LYS A 5 9.171 -7.541 -0.546 1.00 34.24 C ATOM 80 O LYS A 5 8.074 -7.680 -1.082 1.00 4.12 O ATOM 81 CB LYS A 5 9.164 -5.689 1.248 1.00 53.45 C ATOM 82 CG LYS A 5 7.631 -5.513 1.369 1.00 74.44 C ATOM 83 CD LYS A 5 7.204 -4.432 2.375 1.00 32.22 C ATOM 84 CE LYS A 5 7.523 -4.774 3.836 1.00 71.12 C ATOM 85 NZ LYS A 5 7.065 -3.707 4.746 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.502 -5.547 -1.767 1.00 51.43 H new ATOM 0 HA LYS A 5 10.745 -6.195 -0.076 1.00 30.10 H new ATOM 0 HB2 LYS A 5 9.492 -6.416 1.991 1.00 53.45 H new ATOM 0 HB3 LYS A 5 9.645 -4.742 1.495 1.00 53.45 H new ATOM 0 HG2 LYS A 5 7.226 -5.263 0.389 1.00 74.44 H new ATOM 0 HG3 LYS A 5 7.188 -6.464 1.664 1.00 74.44 H new ATOM 0 HD2 LYS A 5 7.698 -3.495 2.116 1.00 32.22 H new ATOM 0 HD3 LYS A 5 6.131 -4.264 2.278 1.00 32.22 H new ATOM 0 HE2 LYS A 5 7.044 -5.715 4.105 1.00 71.12 H new ATOM 0 HE3 LYS A 5 8.597 -4.919 3.952 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 7.294 -3.965 5.727 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 7.541 -2.815 4.503 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.036 -3.587 4.651 1.00 60.44 H new ATOM 99 N TRP A 6 9.975 -8.568 -0.263 1.00 10.01 N ATOM 100 CA TRP A 6 9.664 -9.974 -0.489 1.00 33.32 C ATOM 101 C TRP A 6 10.476 -10.823 0.497 1.00 41.55 C ATOM 102 O TRP A 6 11.252 -10.291 1.293 1.00 40.21 O ATOM 103 CB TRP A 6 9.876 -10.353 -1.975 1.00 33.41 C ATOM 104 CG TRP A 6 8.926 -11.360 -2.555 1.00 50.45 C ATOM 105 CD1 TRP A 6 7.579 -11.242 -2.560 1.00 1.12 C ATOM 106 CD2 TRP A 6 9.218 -12.588 -3.296 1.00 13.01 C ATOM 107 NE1 TRP A 6 7.020 -12.294 -3.258 1.00 44.55 N ATOM 108 CE2 TRP A 6 7.985 -13.128 -3.777 1.00 71.24 C ATOM 109 CE3 TRP A 6 10.402 -13.274 -3.659 1.00 75.32 C ATOM 110 CZ2 TRP A 6 7.935 -14.258 -4.613 1.00 60.34 C ATOM 111 CZ3 TRP A 6 10.363 -14.414 -4.489 1.00 34.45 C ATOM 112 CH2 TRP A 6 9.134 -14.896 -4.979 1.00 61.53 C ATOM 0 H TRP A 6 10.899 -8.433 0.147 1.00 10.01 H new ATOM 0 HA TRP A 6 8.610 -10.173 -0.295 1.00 33.32 H new ATOM 0 HB2 TRP A 6 9.813 -9.443 -2.571 1.00 33.41 H new ATOM 0 HB3 TRP A 6 10.890 -10.737 -2.087 1.00 33.41 H new ATOM 0 HD1 TRP A 6 7.024 -10.445 -2.089 1.00 1.12 H new ATOM 0 HE1 TRP A 6 6.017 -12.436 -3.375 1.00 44.55 H new ATOM 0 HE3 TRP A 6 11.354 -12.918 -3.293 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 6.987 -14.632 -4.970 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 11.281 -14.920 -4.750 1.00 34.45 H new ATOM 0 HH2 TRP A 6 9.112 -15.754 -5.635 1.00 61.53 H new ATOM 123 N LYS A 7 10.309 -12.144 0.436 1.00 5.03 N ATOM 124 CA LYS A 7 11.089 -13.135 1.160 1.00 10.53 C ATOM 125 C LYS A 7 11.317 -14.316 0.219 1.00 73.35 C ATOM 126 O LYS A 7 10.412 -14.680 -0.537 1.00 14.52 O ATOM 127 CB LYS A 7 10.372 -13.568 2.463 1.00 64.53 C ATOM 128 CG LYS A 7 10.578 -12.649 3.685 1.00 45.51 C ATOM 129 CD LYS A 7 11.949 -12.817 4.368 1.00 22.03 C ATOM 130 CE LYS A 7 12.029 -12.059 5.707 1.00 43.21 C ATOM 131 NZ LYS A 7 13.236 -12.416 6.476 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.590 -12.568 -0.150 1.00 5.03 H new ATOM 0 HA LYS A 7 12.047 -12.716 1.468 1.00 10.53 H new ATOM 0 HB2 LYS A 7 9.303 -13.636 2.261 1.00 64.53 H new ATOM 0 HB3 LYS A 7 10.711 -14.570 2.725 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.464 -11.612 3.370 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.793 -12.849 4.414 1.00 45.51 H new ATOM 0 HD2 LYS A 7 12.140 -13.876 4.540 1.00 22.03 H new ATOM 0 HD3 LYS A 7 12.732 -12.456 3.701 1.00 22.03 H new ATOM 0 HE2 LYS A 7 12.026 -10.986 5.516 1.00 43.21 H new ATOM 0 HE3 LYS A 7 11.143 -12.280 6.302 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 13.249 -11.883 7.369 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 13.228 -13.435 6.681 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 14.083 -12.182 5.921 1.00 62.12 H new ATOM 145 N TRP A 8 12.476 -14.975 0.340 1.00 25.42 N ATOM 146 CA TRP A 8 12.660 -16.340 -0.139 1.00 1.54 C ATOM 147 C TRP A 8 11.904 -17.214 0.868 1.00 22.23 C ATOM 148 O TRP A 8 12.296 -17.312 2.030 1.00 32.13 O ATOM 149 CB TRP A 8 14.155 -16.711 -0.159 1.00 54.32 C ATOM 150 CG TRP A 8 14.454 -18.052 -0.766 1.00 71.22 C ATOM 151 CD1 TRP A 8 14.712 -18.272 -2.075 1.00 54.22 C ATOM 152 CD2 TRP A 8 14.518 -19.362 -0.120 1.00 43.22 C ATOM 153 NE1 TRP A 8 14.909 -19.622 -2.285 1.00 53.12 N ATOM 154 CE2 TRP A 8 14.801 -20.344 -1.117 1.00 61.44 C ATOM 155 CE3 TRP A 8 14.371 -19.829 1.210 1.00 22.23 C ATOM 156 CZ2 TRP A 8 14.921 -21.713 -0.816 1.00 23.22 C ATOM 157 CZ3 TRP A 8 14.491 -21.197 1.525 1.00 24.30 C ATOM 158 CH2 TRP A 8 14.763 -22.139 0.515 1.00 71.34 C ATOM 0 H TRP A 8 13.308 -14.573 0.773 1.00 25.42 H new ATOM 0 HA TRP A 8 12.293 -16.471 -1.157 1.00 1.54 H new ATOM 0 HB2 TRP A 8 14.699 -15.946 -0.713 1.00 54.32 H new ATOM 0 HB3 TRP A 8 14.534 -16.696 0.863 1.00 54.32 H new ATOM 0 HD1 TRP A 8 14.757 -17.509 -2.838 1.00 54.22 H new ATOM 0 HE1 TRP A 8 15.110 -20.035 -3.196 1.00 53.12 H new ATOM 0 HE3 TRP A 8 14.163 -19.121 1.999 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 15.132 -22.428 -1.597 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 14.374 -21.525 2.547 1.00 24.30 H new ATOM 0 HH2 TRP A 8 14.850 -23.187 0.762 1.00 71.34 H new ATOM 169 N THR A 9 10.752 -17.722 0.441 1.00 25.21 N ATOM 170 CA THR A 9 9.818 -18.499 1.234 1.00 12.20 C ATOM 171 C THR A 9 9.065 -19.375 0.215 1.00 41.15 C ATOM 172 O THR A 9 8.226 -18.849 -0.517 1.00 51.33 O ATOM 173 CB THR A 9 8.987 -17.540 2.138 1.00 24.02 C ATOM 174 OG1 THR A 9 8.305 -18.317 3.140 1.00 31.33 O ATOM 175 CG2 THR A 9 7.978 -16.626 1.410 1.00 64.25 C ATOM 0 H THR A 9 10.432 -17.593 -0.519 1.00 25.21 H new ATOM 0 HA THR A 9 10.259 -19.177 1.965 1.00 12.20 H new ATOM 0 HB THR A 9 9.712 -16.852 2.573 1.00 24.02 H new ATOM 0 HG1 THR A 9 7.781 -17.721 3.715 1.00 31.33 H new ATOM 0 HG21 THR A 9 7.459 -16.004 2.139 1.00 64.25 H new ATOM 0 HG22 THR A 9 8.509 -15.989 0.702 1.00 64.25 H new ATOM 0 HG23 THR A 9 7.253 -17.239 0.874 1.00 64.25 H new