USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 -71:sc= 0.943 USER MOD Set 1.2: A 5 SER OG : rot -105:sc= -0.0892 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -0.735 -7.939 2.252 1.00 0.00 N HETATM 2 CA NLE A 1 -1.662 -6.831 2.603 1.00 0.00 C HETATM 3 C NLE A 1 -1.057 -5.474 2.255 1.00 0.00 C HETATM 4 O NLE A 1 0.126 -5.231 2.492 1.00 0.00 O HETATM 5 CB NLE A 1 -1.965 -6.905 4.101 1.00 0.00 C HETATM 6 CG NLE A 1 -2.871 -8.064 4.482 1.00 0.00 C HETATM 7 CD NLE A 1 -4.192 -7.573 5.053 1.00 0.00 C HETATM 8 CE NLE A 1 -4.429 -8.102 6.451 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.006 -8.906 2.429 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.060 -8.683 3.605 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -2.368 -8.695 5.215 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -4.449 -9.192 6.429 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -3.626 -7.767 7.108 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -5.383 -7.729 6.824 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -4.198 -6.483 5.070 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.008 -7.886 4.402 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -1.027 -6.993 4.649 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -2.432 -5.971 4.415 1.00 0.00 H new HETATM 0 HA NLE A 1 -2.581 -6.938 2.027 1.00 0.00 H new HETATM 0 H NLE A 1 0.172 -7.732 1.835 1.00 0.00 H new ATOM 22 N CYS A 2 -1.878 -4.594 1.691 1.00 0.00 N ATOM 23 CA CYS A 2 -1.424 -3.261 1.311 1.00 0.00 C ATOM 24 C CYS A 2 -2.435 -2.201 1.737 1.00 0.00 C ATOM 25 O CYS A 2 -3.640 -2.455 1.770 1.00 0.00 O ATOM 26 CB CYS A 2 -1.197 -3.187 -0.200 1.00 0.00 C ATOM 27 SG CYS A 2 0.241 -4.141 -0.783 1.00 0.00 S ATOM 0 H CYS A 2 -2.860 -4.780 1.487 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.481 -3.066 1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.090 -3.549 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.068 -2.143 -0.487 1.00 0.00 H new ATOM 32 N THR A 3 -1.937 -1.013 2.060 1.00 0.00 N ATOM 33 CA THR A 3 -2.797 0.087 2.482 1.00 0.00 C ATOM 34 C THR A 3 -3.059 1.047 1.327 1.00 0.00 C ATOM 35 O THR A 3 -2.156 1.360 0.551 1.00 0.00 O ATOM 36 CB THR A 3 -2.161 0.839 3.653 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.751 0.871 3.520 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.481 0.230 5.001 1.00 0.00 C ATOM 0 H THR A 3 -0.943 -0.787 2.038 1.00 0.00 H new ATOM 0 HA THR A 3 -3.750 -0.333 2.804 1.00 0.00 H new ATOM 0 HB THR A 3 -2.585 1.842 3.617 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.387 -0.024 3.681 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.999 0.812 5.787 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.560 0.235 5.156 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.115 -0.796 5.033 1.00 0.00 H new ATOM 46 N ALA A 4 -4.299 1.511 1.218 1.00 0.00 N ATOM 47 CA ALA A 4 -4.678 2.436 0.158 1.00 0.00 C ATOM 48 C ALA A 4 -4.002 3.790 0.341 1.00 0.00 C ATOM 49 O ALA A 4 -4.668 4.816 0.473 1.00 0.00 O ATOM 50 CB ALA A 4 -6.190 2.600 0.116 1.00 0.00 C ATOM 0 H ALA A 4 -5.059 1.261 1.851 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.342 2.018 -0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.459 3.294 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.656 1.633 -0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.540 2.991 1.071 1.00 0.00 H new ATOM 56 N SER A 5 -2.672 3.786 0.348 1.00 0.00 N ATOM 57 CA SER A 5 -1.904 5.013 0.515 1.00 0.00 C ATOM 58 C SER A 5 -1.151 5.362 -0.764 1.00 0.00 C ATOM 59 O SER A 5 -0.982 4.521 -1.646 1.00 0.00 O ATOM 60 CB SER A 5 -0.919 4.870 1.677 1.00 0.00 C ATOM 61 OG SER A 5 -0.487 3.528 1.818 1.00 0.00 O ATOM 0 H SER A 5 -2.105 2.945 0.240 1.00 0.00 H new ATOM 0 HA SER A 5 -2.602 5.821 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.058 5.517 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.392 5.202 2.601 1.00 0.00 H new ATOM 0 HG SER A 5 -0.930 3.121 2.592 1.00 0.00 H new ATOM 67 N ILE A 6 -0.701 6.609 -0.859 1.00 0.00 N ATOM 68 CA ILE A 6 0.034 7.071 -2.030 1.00 0.00 C ATOM 69 C ILE A 6 1.359 7.711 -1.629 1.00 0.00 C ATOM 70 O ILE A 6 1.389 8.843 -1.142 1.00 0.00 O ATOM 71 CB ILE A 6 -0.789 8.090 -2.842 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.236 7.613 -2.984 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.160 8.308 -4.210 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.258 8.665 -2.610 1.00 0.00 C ATOM 0 H ILE A 6 -0.833 7.318 -0.138 1.00 0.00 H new ATOM 0 HA ILE A 6 0.228 6.195 -2.649 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.791 9.041 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.408 7.301 -4.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.384 6.735 -2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.752 9.030 -4.772 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.854 8.688 -4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.131 7.363 -4.752 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.261 8.258 -2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.113 8.960 -1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.137 9.535 -3.255 1.00 0.00 H new ATOM 86 N PRO A 7 2.477 6.994 -1.826 1.00 0.00 N ATOM 87 CA PRO A 7 2.471 5.647 -2.403 1.00 0.00 C ATOM 88 C PRO A 7 1.974 4.595 -1.417 1.00 0.00 C ATOM 89 O PRO A 7 2.079 4.767 -0.203 1.00 0.00 O ATOM 90 CB PRO A 7 3.940 5.407 -2.743 1.00 0.00 C ATOM 91 CG PRO A 7 4.692 6.234 -1.759 1.00 0.00 C ATOM 92 CD PRO A 7 3.841 7.450 -1.501 1.00 0.00 C ATOM 0 HA PRO A 7 1.801 5.571 -3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.200 4.352 -2.655 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.164 5.707 -3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.869 5.679 -0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.668 6.517 -2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.917 7.780 -0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.142 8.290 -2.126 1.00 0.00 H new ATOM 100 N PRO A 8 1.423 3.486 -1.934 1.00 0.00 N ATOM 101 CA PRO A 8 0.905 2.394 -1.102 1.00 0.00 C ATOM 102 C PRO A 8 1.972 1.815 -0.181 1.00 0.00 C ATOM 103 O PRO A 8 3.143 1.727 -0.549 1.00 0.00 O ATOM 104 CB PRO A 8 0.453 1.343 -2.121 1.00 0.00 C ATOM 105 CG PRO A 8 0.260 2.094 -3.393 1.00 0.00 C ATOM 106 CD PRO A 8 1.263 3.212 -3.370 1.00 0.00 C ATOM 0 HA PRO A 8 0.107 2.733 -0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.201 0.558 -2.236 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.471 0.859 -1.805 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.417 1.447 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.756 2.483 -3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.205 2.918 -3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.903 4.088 -3.910 1.00 0.00 H new ATOM 114 N GLN A 9 1.560 1.419 1.019 1.00 0.00 N ATOM 115 CA GLN A 9 2.482 0.846 1.993 1.00 0.00 C ATOM 116 C GLN A 9 2.065 -0.573 2.365 1.00 0.00 C ATOM 117 O GLN A 9 0.993 -0.786 2.934 1.00 0.00 O ATOM 118 CB GLN A 9 2.542 1.719 3.248 1.00 0.00 C ATOM 119 CG GLN A 9 3.925 2.282 3.532 1.00 0.00 C ATOM 120 CD GLN A 9 4.365 2.052 4.964 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.356 1.368 5.220 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.628 2.624 5.909 1.00 0.00 N ATOM 0 H GLN A 9 0.594 1.484 1.340 1.00 0.00 H new ATOM 0 HA GLN A 9 3.473 0.808 1.540 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.838 2.544 3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.215 1.131 4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.646 1.823 2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.928 3.352 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.814 3.183 5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.876 2.504 6.891 1.00 0.00 H new ATOM 131 N CYS A 10 2.916 -1.540 2.038 1.00 0.00 N ATOM 132 CA CYS A 10 2.633 -2.939 2.337 1.00 0.00 C ATOM 133 C CYS A 10 3.658 -3.506 3.314 1.00 0.00 C ATOM 134 O CYS A 10 4.467 -4.360 2.954 1.00 0.00 O ATOM 135 CB CYS A 10 2.629 -3.765 1.050 1.00 0.00 C ATOM 136 SG CYS A 10 1.822 -2.940 -0.360 1.00 0.00 S ATOM 0 H CYS A 10 3.806 -1.381 1.566 1.00 0.00 H new ATOM 0 HA CYS A 10 1.648 -2.993 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.658 -4.001 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.125 -4.712 1.240 1.00 0.00 H new ATOM 141 N TYR A 11 3.616 -3.026 4.553 1.00 0.00 N ATOM 142 CA TYR A 11 4.541 -3.487 5.582 1.00 0.00 C ATOM 143 C TYR A 11 3.890 -4.546 6.466 1.00 0.00 C ATOM 144 O TYR A 11 4.279 -5.727 6.358 1.00 0.00 O ATOM 145 CB TYR A 11 5.012 -2.310 6.439 1.00 0.00 C ATOM 146 CG TYR A 11 6.515 -2.234 6.592 1.00 0.00 C ATOM 147 CD1 TYR A 11 7.348 -2.251 5.480 1.00 0.00 C ATOM 148 CD2 TYR A 11 7.101 -2.146 7.849 1.00 0.00 C ATOM 149 CE1 TYR A 11 8.721 -2.182 5.616 1.00 0.00 C ATOM 150 CE2 TYR A 11 8.473 -2.076 7.993 1.00 0.00 C ATOM 151 CZ TYR A 11 9.278 -2.095 6.874 1.00 0.00 C ATOM 152 OH TYR A 11 10.646 -2.027 7.014 1.00 0.00 O ATOM 153 OXT TYR A 11 2.996 -4.183 7.260 1.00 0.00 O ATOM 0 H TYR A 11 2.952 -2.319 4.868 1.00 0.00 H new ATOM 0 HA TYR A 11 5.402 -3.934 5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.653 -1.382 5.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.558 -2.387 7.427 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.915 -2.319 4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.473 -2.132 8.728 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.355 -2.196 4.741 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.913 -2.007 8.977 1.00 0.00 H new ATOM 0 HH TYR A 11 10.875 -1.969 7.965 1.00 0.00 H new TER 163 TYR A 11