USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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+ 173:sc= 0 (180deg=-0.0404) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 65:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.746 0.135 -0.914 1.00 25.00 N ATOM 30 CA LEU A 3 -17.593 -1.322 -0.761 1.00 25.00 C ATOM 31 C LEU A 3 -18.430 -2.046 -1.819 1.00 25.00 C ATOM 32 O LEU A 3 -17.984 -3.027 -2.417 1.00 25.00 O ATOM 33 CB LEU A 3 -17.936 -1.736 0.683 1.00 25.00 C ATOM 34 CG LEU A 3 -19.235 -2.469 1.066 1.00 25.00 C ATOM 35 CD1 LEU A 3 -19.093 -3.967 0.956 1.00 25.00 C ATOM 36 CD2 LEU A 3 -19.599 -2.103 2.505 1.00 25.00 C ATOM 0 HA LEU A 3 -16.557 -1.616 -0.930 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.115 -2.365 1.026 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -17.910 -0.824 1.279 1.00 25.00 H new ATOM 0 HG LEU A 3 -20.017 -2.159 0.373 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -20.033 -4.443 1.235 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -18.842 -4.234 -0.070 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -18.301 -4.307 1.623 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -20.518 -2.616 2.789 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.793 -2.406 3.173 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.746 -1.026 2.580 1.00 25.00 H new ATOM 48 N LYS A 4 -19.590 -1.488 -2.139 1.00 25.00 N ATOM 49 CA LYS A 4 -20.402 -2.004 -3.244 1.00 25.00 C ATOM 50 C LYS A 4 -19.649 -1.821 -4.557 1.00 25.00 C ATOM 51 O LYS A 4 -19.589 -2.731 -5.373 1.00 25.00 O ATOM 52 CB LYS A 4 -21.749 -1.272 -3.301 1.00 25.00 C ATOM 53 CG LYS A 4 -22.683 -1.760 -4.403 1.00 25.00 C ATOM 54 CD LYS A 4 -23.958 -0.918 -4.429 1.00 25.00 C ATOM 55 CE LYS A 4 -24.922 -1.364 -5.524 1.00 25.00 C ATOM 56 NZ LYS A 4 -25.450 -2.750 -5.284 1.00 25.00 N ATOM 0 H LYS A 4 -19.991 -0.684 -1.656 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.592 -3.065 -3.083 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.251 -1.384 -2.340 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.565 -0.207 -3.442 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.180 -1.700 -5.368 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.934 -2.808 -4.239 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.455 -0.984 -3.461 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.697 0.129 -4.582 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -25.756 -0.664 -5.579 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -24.414 -1.332 -6.488 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -26.188 -2.966 -5.984 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -24.675 -3.437 -5.375 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -25.853 -2.807 -4.327 1.00 25.00 H new ATOM 70 N TRP A 5 -19.051 -0.654 -4.738 1.00 25.00 N ATOM 71 CA TRP A 5 -18.281 -0.340 -5.948 1.00 25.00 C ATOM 72 C TRP A 5 -17.086 -1.289 -6.139 1.00 25.00 C ATOM 73 O TRP A 5 -16.831 -1.742 -7.250 1.00 25.00 O ATOM 74 CB TRP A 5 -17.818 1.118 -5.869 1.00 25.00 C ATOM 75 CG TRP A 5 -16.703 1.470 -6.788 1.00 25.00 C ATOM 76 CD1 TRP A 5 -16.776 1.705 -8.112 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.320 1.661 -6.437 1.00 25.00 C ATOM 78 NE1 TRP A 5 -15.553 2.016 -8.639 1.00 25.00 N ATOM 79 CE2 TRP A 5 -14.626 2.001 -7.635 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.598 1.595 -5.229 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -13.241 2.266 -7.651 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.209 1.858 -5.243 1.00 25.00 C ATOM 83 CH2 TRP A 5 -12.547 2.196 -6.457 1.00 25.00 C ATOM 0 H TRP A 5 -19.081 0.105 -4.057 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.923 -0.480 -6.818 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.667 1.766 -6.086 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.508 1.331 -4.846 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -17.689 1.654 -8.687 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -15.364 2.225 -9.619 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -15.099 1.347 -4.305 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -12.736 2.517 -8.572 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.645 1.802 -4.324 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -11.487 2.401 -6.445 1.00 25.00 H new ATOM 94 N ILE A 6 -16.406 -1.654 -5.060 1.00 25.00 N ATOM 95 CA ILE A 6 -15.295 -2.608 -5.139 1.00 25.00 C ATOM 96 C ILE A 6 -15.796 -3.944 -5.660 1.00 25.00 C ATOM 97 O ILE A 6 -15.219 -4.504 -6.603 1.00 25.00 O ATOM 98 CB ILE A 6 -14.624 -2.820 -3.734 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.873 -1.547 -3.312 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.636 -4.031 -3.744 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.492 -1.492 -1.829 1.00 25.00 C ATOM 0 H ILE A 6 -16.599 -1.308 -4.120 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.550 -2.198 -5.821 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.417 -3.035 -3.018 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.966 -1.461 -3.910 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.492 -0.681 -3.547 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -13.192 -4.146 -2.755 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -14.177 -4.940 -4.007 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.849 -3.853 -4.477 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.966 -0.560 -1.623 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.394 -1.542 -1.219 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.844 -2.335 -1.588 1.00 25.00 H new ATOM 113 N LYS A 7 -16.884 -4.444 -5.089 1.00 25.00 N ATOM 114 CA LYS A 7 -17.439 -5.718 -5.525 1.00 25.00 C ATOM 115 C LYS A 7 -17.930 -5.617 -6.969 1.00 25.00 C ATOM 116 O LYS A 7 -17.820 -6.563 -7.740 1.00 25.00 O ATOM 117 CB LYS A 7 -18.544 -6.078 -4.541 1.00 25.00 C ATOM 118 CG LYS A 7 -19.916 -6.372 -5.097 1.00 25.00 C ATOM 119 CD LYS A 7 -20.879 -6.218 -3.970 1.00 25.00 C ATOM 120 CE LYS A 7 -22.306 -6.488 -4.403 1.00 25.00 C ATOM 121 NZ LYS A 7 -23.251 -6.421 -3.239 1.00 25.00 N ATOM 0 H LYS A 7 -17.395 -3.992 -4.331 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.690 -6.510 -5.526 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.218 -6.951 -3.976 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -18.640 -5.257 -3.831 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -20.159 -5.687 -5.909 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -19.959 -7.381 -5.507 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -20.608 -6.902 -3.166 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.807 -5.208 -3.567 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -22.603 -5.760 -5.158 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -22.367 -7.472 -4.868 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -24.220 -6.610 -3.567 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -22.980 -7.133 -2.531 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -23.209 -5.474 -2.812 1.00 25.00 H new ATOM 135 N THR A 8 -18.432 -4.451 -7.336 1.00 25.00 N ATOM 136 CA THR A 8 -18.929 -4.208 -8.697 1.00 25.00 C ATOM 137 C THR A 8 -17.812 -4.312 -9.739 1.00 25.00 C ATOM 138 O THR A 8 -18.014 -4.896 -10.804 1.00 25.00 O ATOM 139 CB THR A 8 -19.595 -2.809 -8.810 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.644 -2.701 -7.844 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.211 -2.590 -10.175 1.00 25.00 C ATOM 0 H THR A 8 -18.510 -3.647 -6.713 1.00 25.00 H new ATOM 0 HA THR A 8 -19.670 -4.982 -8.898 1.00 25.00 H new ATOM 0 HB THR A 8 -18.816 -2.065 -8.642 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.262 -2.730 -6.942 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.667 -1.601 -10.214 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.437 -2.664 -10.939 1.00 25.00 H new ATOM 0 HG23 THR A 8 -20.973 -3.348 -10.356 1.00 25.00 H new ATOM 149 N LEU A 9 -16.636 -3.768 -9.451 1.00 25.00 N ATOM 150 CA LEU A 9 -15.535 -3.838 -10.416 1.00 25.00 C ATOM 151 C LEU A 9 -15.017 -5.262 -10.558 1.00 25.00 C ATOM 152 O LEU A 9 -14.685 -5.703 -11.655 1.00 25.00 O ATOM 153 CB LEU A 9 -14.367 -2.942 -10.000 1.00 25.00 C ATOM 154 CG LEU A 9 -14.568 -1.421 -9.985 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.222 -0.778 -9.687 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.110 -0.888 -11.309 1.00 25.00 C ATOM 0 H LEU A 9 -16.418 -3.284 -8.580 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.937 -3.494 -11.369 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.061 -3.244 -8.998 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.532 -3.158 -10.667 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.307 -1.175 -9.223 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.333 0.306 -9.670 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -12.861 -1.122 -8.717 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.506 -1.057 -10.460 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.233 0.193 -11.243 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.410 -1.125 -12.110 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -16.074 -1.351 -11.520 1.00 25.00 H new ATOM 168 N LEU A 10 -14.934 -5.974 -9.444 1.00 25.00 N ATOM 169 CA LEU A 10 -14.421 -7.345 -9.452 1.00 25.00 C ATOM 170 C LEU A 10 -15.383 -8.308 -10.149 1.00 25.00 C ATOM 171 O LEU A 10 -14.982 -9.220 -10.864 1.00 25.00 O ATOM 172 CB LEU A 10 -14.166 -7.817 -8.020 1.00 25.00 C ATOM 173 CG LEU A 10 -13.052 -7.065 -7.275 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.064 -7.453 -5.810 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.679 -7.356 -7.872 1.00 25.00 C ATOM 0 H LEU A 10 -15.213 -5.631 -8.525 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.486 -7.343 -10.012 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.091 -7.720 -7.452 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.915 -8.877 -8.043 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.243 -5.997 -7.378 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.273 -6.918 -5.285 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.028 -7.194 -5.373 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -12.899 -8.526 -5.717 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.918 -6.806 -7.318 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.474 -8.425 -7.808 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.663 -7.045 -8.917 1.00 25.00 H new