USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 71 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 Set 1.1: A 3 THR OG1 : rot -34:sc= 0.0762 USER MOD Set 1.2: A 5 SER OG : rot -63:sc= 0.0253 USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.0587 (180deg=-0.293) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -1.999 -1.494 3.648 1.00 0.00 N ATOM 25 CA THR A 3 -3.008 -0.692 4.329 1.00 0.00 C ATOM 26 C THR A 3 -3.541 0.406 3.415 1.00 0.00 C ATOM 27 O THR A 3 -3.155 0.499 2.250 1.00 0.00 O ATOM 28 CB THR A 3 -2.423 -0.074 5.601 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.340 0.785 5.289 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.923 -1.104 6.591 1.00 0.00 C ATOM 0 HA THR A 3 -3.836 -1.348 4.598 1.00 0.00 H new ATOM 0 HB THR A 3 -3.244 0.477 6.059 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.850 0.427 4.519 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.521 -0.599 7.470 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.747 -1.752 6.890 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.140 -1.704 6.128 1.00 0.00 H new ATOM 38 N LYS A 4 -4.431 1.236 3.951 1.00 0.00 N ATOM 39 CA LYS A 4 -5.018 2.328 3.183 1.00 0.00 C ATOM 40 C LYS A 4 -4.482 3.677 3.657 1.00 0.00 C ATOM 41 O LYS A 4 -5.216 4.662 3.718 1.00 0.00 O ATOM 42 CB LYS A 4 -6.543 2.301 3.304 1.00 0.00 C ATOM 43 CG LYS A 4 -7.177 1.048 2.721 1.00 0.00 C ATOM 44 CD LYS A 4 -8.681 1.031 2.943 1.00 0.00 C ATOM 45 CE LYS A 4 -9.059 0.167 4.136 1.00 0.00 C ATOM 46 NZ LYS A 4 -8.628 0.780 5.423 1.00 0.00 N ATOM 0 H LYS A 4 -4.761 1.173 4.914 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.740 2.194 2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.817 2.381 4.356 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.955 3.175 2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.965 0.995 1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.730 0.166 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.038 2.049 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.178 0.655 2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.139 0.017 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.602 -0.817 4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.074 0.275 6.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.594 0.715 5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.915 1.779 5.445 1.00 0.00 H new ATOM 60 N SER A 5 -3.195 3.711 3.990 1.00 0.00 N ATOM 61 CA SER A 5 -2.559 4.939 4.458 1.00 0.00 C ATOM 62 C SER A 5 -1.314 5.251 3.635 1.00 0.00 C ATOM 63 O SER A 5 -0.728 4.363 3.017 1.00 0.00 O ATOM 64 CB SER A 5 -2.190 4.815 5.937 1.00 0.00 C ATOM 65 OG SER A 5 -1.090 3.940 6.117 1.00 0.00 O ATOM 0 H SER A 5 -2.573 2.904 3.945 1.00 0.00 H new ATOM 0 HA SER A 5 -3.269 5.757 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.945 5.799 6.338 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.048 4.446 6.499 1.00 0.00 H new ATOM 0 HG SER A 5 -1.337 3.039 5.821 1.00 0.00 H new ATOM 71 N ILE A 6 -0.915 6.519 3.631 1.00 0.00 N ATOM 72 CA ILE A 6 0.262 6.946 2.883 1.00 0.00 C ATOM 73 C ILE A 6 1.434 7.248 3.827 1.00 0.00 C ATOM 74 O ILE A 6 1.265 7.988 4.797 1.00 0.00 O ATOM 75 CB ILE A 6 -0.037 8.201 2.042 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.323 8.010 1.237 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.133 8.509 1.118 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.556 8.540 1.936 1.00 0.00 C ATOM 0 H ILE A 6 -1.389 7.268 4.137 1.00 0.00 H new ATOM 0 HA ILE A 6 0.533 6.125 2.219 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.177 9.047 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.217 8.510 0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.459 6.948 1.031 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.908 9.398 0.530 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.030 8.685 1.712 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.301 7.665 0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.431 8.371 1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.686 8.023 2.886 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.440 9.609 2.117 1.00 0.00 H new ATOM 90 N PRO A 7 2.645 6.690 3.575 1.00 0.00 N ATOM 91 CA PRO A 7 2.925 5.796 2.438 1.00 0.00 C ATOM 92 C PRO A 7 2.285 4.417 2.615 1.00 0.00 C ATOM 93 O PRO A 7 2.073 3.969 3.743 1.00 0.00 O ATOM 94 CB PRO A 7 4.449 5.682 2.443 1.00 0.00 C ATOM 95 CG PRO A 7 4.836 5.910 3.861 1.00 0.00 C ATOM 96 CD PRO A 7 3.845 6.903 4.406 1.00 0.00 C ATOM 0 HA PRO A 7 2.517 6.183 1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.775 4.701 2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.904 6.421 1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.808 4.979 4.428 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.853 6.295 3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.638 6.725 5.461 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.214 7.925 4.322 1.00 0.00 H new ATOM 104 N PRO A 8 1.966 3.719 1.506 1.00 0.00 N ATOM 105 CA PRO A 8 1.350 2.389 1.566 1.00 0.00 C ATOM 106 C PRO A 8 2.305 1.334 2.112 1.00 0.00 C ATOM 107 O PRO A 8 3.323 1.024 1.493 1.00 0.00 O ATOM 108 CB PRO A 8 0.996 2.089 0.108 1.00 0.00 C ATOM 109 CG PRO A 8 1.944 2.916 -0.690 1.00 0.00 C ATOM 110 CD PRO A 8 2.178 4.165 0.112 1.00 0.00 C ATOM 0 HA PRO A 8 0.491 2.370 2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.110 1.029 -0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.039 2.352 -0.110 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.878 2.382 -0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.527 3.153 -1.669 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.185 4.556 -0.037 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.484 4.958 -0.167 1.00 0.00 H new ATOM 118 N GLN A 9 1.969 0.783 3.274 1.00 0.00 N ATOM 119 CA GLN A 9 2.796 -0.240 3.905 1.00 0.00 C ATOM 120 C GLN A 9 2.056 -1.572 3.973 1.00 0.00 C ATOM 121 O GLN A 9 0.855 -1.613 4.244 1.00 0.00 O ATOM 122 CB GLN A 9 3.203 0.201 5.313 1.00 0.00 C ATOM 123 CG GLN A 9 4.401 1.136 5.335 1.00 0.00 C ATOM 124 CD GLN A 9 4.827 1.505 6.742 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.115 0.635 7.564 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.870 2.801 7.027 1.00 0.00 N ATOM 0 H GLN A 9 1.129 1.028 3.798 1.00 0.00 H new ATOM 0 HA GLN A 9 3.692 -0.372 3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.357 0.697 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.431 -0.682 5.910 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.236 0.662 4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.159 2.044 4.783 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.623 3.488 6.315 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.150 3.109 7.958 1.00 0.00 H new ATOM 135 N CYS A 10 2.780 -2.659 3.727 1.00 0.00 N ATOM 136 CA CYS A 10 2.192 -3.992 3.761 1.00 0.00 C ATOM 137 C CYS A 10 2.620 -4.743 5.017 1.00 0.00 C ATOM 138 O CYS A 10 3.602 -4.379 5.665 1.00 0.00 O ATOM 139 CB CYS A 10 2.595 -4.784 2.515 1.00 0.00 C ATOM 140 SG CYS A 10 1.521 -4.495 1.071 1.00 0.00 S ATOM 0 H CYS A 10 3.775 -2.642 3.502 1.00 0.00 H new ATOM 0 HA CYS A 10 1.108 -3.883 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.620 -4.526 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.586 -5.847 2.755 1.00 0.00 H new ATOM 0 HG CYS A 10 1.943 -5.206 0.067 1.00 0.00 H new ATOM 145 N TYR A 11 1.877 -5.792 5.355 1.00 0.00 N ATOM 146 CA TYR A 11 2.181 -6.594 6.535 1.00 0.00 C ATOM 147 C TYR A 11 1.838 -8.061 6.298 1.00 0.00 C ATOM 148 O TYR A 11 2.762 -8.843 5.996 1.00 0.00 O ATOM 149 CB TYR A 11 1.410 -6.067 7.747 1.00 0.00 C ATOM 150 CG TYR A 11 2.108 -4.933 8.463 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.025 -3.630 7.986 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.849 -5.164 9.615 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.661 -2.590 8.638 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.487 -4.129 10.272 1.00 0.00 C ATOM 155 CZ TYR A 11 3.390 -2.845 9.779 1.00 0.00 C ATOM 156 OH TYR A 11 4.024 -1.812 10.431 1.00 0.00 O ATOM 157 OXT TYR A 11 0.646 -8.416 6.418 1.00 0.00 O ATOM 0 H TYR A 11 1.061 -6.106 4.829 1.00 0.00 H new ATOM 0 HA TYR A 11 3.250 -6.517 6.731 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.426 -5.729 7.422 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.250 -6.885 8.449 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.455 -3.427 7.092 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.928 -6.169 10.004 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.587 -1.583 8.255 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.059 -4.325 11.167 1.00 0.00 H new ATOM 0 HH TYR A 11 4.493 -2.161 11.218 1.00 0.00 H new