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 -29:sc= -0.394 USER MOD Set 1.2: A 5 SER OG : rot 97:sc= -0.431 USER MOD Set 1.3: A 9 GLN : amide:sc= -1.12! C(o=-1.9!,f=-3.6!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.490 -7.524 1.479 1.00 0.00 N HETATM 2 CA NLE A 1 -1.903 -6.353 0.662 1.00 0.00 C HETATM 3 C NLE A 1 -1.418 -5.047 1.285 1.00 0.00 C HETATM 4 O NLE A 1 -1.043 -5.010 2.457 1.00 0.00 O HETATM 5 CB NLE A 1 -3.428 -6.350 0.550 1.00 0.00 C HETATM 6 CG NLE A 1 -3.938 -6.789 -0.813 1.00 0.00 C HETATM 7 CD NLE A 1 -5.371 -7.292 -0.735 1.00 0.00 C HETATM 8 CE NLE A 1 -6.368 -6.193 -1.034 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.745 -8.467 1.184 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.882 -5.953 -1.510 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.296 -7.576 -1.207 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.248 -5.386 -0.311 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -6.194 -5.808 -2.039 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -7.380 -6.592 -0.968 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.508 -8.110 -1.442 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.561 -7.695 0.260 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.841 -7.009 1.313 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.798 -5.347 0.761 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.454 -6.431 -0.328 1.00 0.00 H new HETATM 0 H NLE A 1 -0.952 -7.385 2.334 1.00 0.00 H new ATOM 22 N CYS A 2 -1.428 -3.979 0.494 1.00 0.00 N ATOM 23 CA CYS A 2 -0.991 -2.672 0.970 1.00 0.00 C ATOM 24 C CYS A 2 -2.186 -1.807 1.354 1.00 0.00 C ATOM 25 O CYS A 2 -3.313 -2.063 0.931 1.00 0.00 O ATOM 26 CB CYS A 2 -0.162 -1.965 -0.104 1.00 0.00 C ATOM 27 SG CYS A 2 1.430 -2.773 -0.471 1.00 0.00 S ATOM 0 H CYS A 2 -1.734 -3.993 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.373 -2.824 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.748 -1.909 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.028 -0.940 0.216 1.00 0.00 H new ATOM 32 N THR A 3 -1.932 -0.778 2.159 1.00 0.00 N ATOM 33 CA THR A 3 -2.988 0.125 2.599 1.00 0.00 C ATOM 34 C THR A 3 -3.327 1.136 1.509 1.00 0.00 C ATOM 35 O THR A 3 -2.481 1.482 0.685 1.00 0.00 O ATOM 36 CB THR A 3 -2.564 0.856 3.874 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.866 2.047 3.560 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.675 0.026 4.772 1.00 0.00 C ATOM 0 H THR A 3 -1.005 -0.550 2.518 1.00 0.00 H new ATOM 0 HA THR A 3 -3.877 -0.470 2.808 1.00 0.00 H new ATOM 0 HB THR A 3 -3.491 1.070 4.406 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.404 1.939 2.702 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.411 0.604 5.658 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.204 -0.878 5.073 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.767 -0.247 4.234 1.00 0.00 H new ATOM 46 N ALA A 4 -4.571 1.606 1.509 1.00 0.00 N ATOM 47 CA ALA A 4 -5.021 2.578 0.520 1.00 0.00 C ATOM 48 C ALA A 4 -4.278 3.901 0.674 1.00 0.00 C ATOM 49 O ALA A 4 -4.885 4.936 0.947 1.00 0.00 O ATOM 50 CB ALA A 4 -6.521 2.796 0.641 1.00 0.00 C ATOM 0 H ALA A 4 -5.285 1.329 2.183 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.801 2.181 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.844 3.524 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.040 1.852 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.755 3.168 1.638 1.00 0.00 H new ATOM 56 N SER A 5 -2.962 3.858 0.496 1.00 0.00 N ATOM 57 CA SER A 5 -2.136 5.054 0.616 1.00 0.00 C ATOM 58 C SER A 5 -1.228 5.212 -0.600 1.00 0.00 C ATOM 59 O SER A 5 -0.853 4.228 -1.239 1.00 0.00 O ATOM 60 CB SER A 5 -1.293 4.992 1.891 1.00 0.00 C ATOM 61 OG SER A 5 -0.723 3.706 2.063 1.00 0.00 O ATOM 0 H SER A 5 -2.445 3.009 0.268 1.00 0.00 H new ATOM 0 HA SER A 5 -2.798 5.918 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.502 5.741 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.913 5.237 2.753 1.00 0.00 H new ATOM 0 HG SER A 5 0.194 3.706 1.718 1.00 0.00 H new ATOM 67 N ILE A 6 -0.877 6.455 -0.914 1.00 0.00 N ATOM 68 CA ILE A 6 -0.013 6.740 -2.052 1.00 0.00 C ATOM 69 C ILE A 6 1.226 7.519 -1.617 1.00 0.00 C ATOM 70 O ILE A 6 1.119 8.633 -1.103 1.00 0.00 O ATOM 71 CB ILE A 6 -0.757 7.548 -3.132 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.158 6.975 -3.355 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.034 7.549 -4.433 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.263 7.989 -3.161 1.00 0.00 C ATOM 0 H ILE A 6 -1.178 7.280 -0.396 1.00 0.00 H new ATOM 0 HA ILE A 6 0.290 5.780 -2.470 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.857 8.578 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.220 6.571 -4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.315 6.143 -2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.505 8.124 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.012 7.999 -4.264 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.162 6.524 -4.782 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.228 7.513 -3.335 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.227 8.376 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.131 8.810 -3.865 1.00 0.00 H new ATOM 86 N PRO A 7 2.425 6.944 -1.815 1.00 0.00 N ATOM 87 CA PRO A 7 2.587 5.619 -2.424 1.00 0.00 C ATOM 88 C PRO A 7 2.098 4.499 -1.513 1.00 0.00 C ATOM 89 O PRO A 7 2.144 4.615 -0.289 1.00 0.00 O ATOM 90 CB PRO A 7 4.098 5.509 -2.641 1.00 0.00 C ATOM 91 CG PRO A 7 4.693 6.416 -1.621 1.00 0.00 C ATOM 92 CD PRO A 7 3.720 7.551 -1.458 1.00 0.00 C ATOM 0 HA PRO A 7 2.003 5.518 -3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.443 4.484 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.376 5.812 -3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.846 5.894 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.668 6.781 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.717 7.934 -0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.965 8.388 -2.112 1.00 0.00 H new ATOM 100 N PRO A 8 1.621 3.395 -2.107 1.00 0.00 N ATOM 101 CA PRO A 8 1.119 2.241 -1.353 1.00 0.00 C ATOM 102 C PRO A 8 2.187 1.634 -0.450 1.00 0.00 C ATOM 103 O PRO A 8 3.366 1.601 -0.802 1.00 0.00 O ATOM 104 CB PRO A 8 0.709 1.243 -2.442 1.00 0.00 C ATOM 105 CG PRO A 8 0.552 2.058 -3.679 1.00 0.00 C ATOM 106 CD PRO A 8 1.536 3.185 -3.559 1.00 0.00 C ATOM 0 HA PRO A 8 0.302 2.518 -0.687 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.466 0.470 -2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.221 0.737 -2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.750 1.460 -4.568 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.466 2.437 -3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.504 2.923 -3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.190 4.080 -4.077 1.00 0.00 H new ATOM 114 N GLN A 9 1.767 1.152 0.715 1.00 0.00 N ATOM 115 CA GLN A 9 2.689 0.544 1.668 1.00 0.00 C ATOM 116 C GLN A 9 2.139 -0.779 2.192 1.00 0.00 C ATOM 117 O GLN A 9 0.933 -0.923 2.400 1.00 0.00 O ATOM 118 CB GLN A 9 2.957 1.496 2.833 1.00 0.00 C ATOM 119 CG GLN A 9 1.736 2.292 3.266 1.00 0.00 C ATOM 120 CD GLN A 9 1.986 3.787 3.272 1.00 0.00 C ATOM 121 OE1 GLN A 9 1.431 4.525 2.457 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.828 4.243 4.192 1.00 0.00 N ATOM 0 H GLN A 9 0.794 1.170 1.022 1.00 0.00 H new ATOM 0 HA GLN A 9 3.627 0.346 1.149 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.325 0.921 3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.749 2.189 2.550 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.905 2.069 2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.435 1.974 4.264 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.266 3.596 4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.037 5.240 4.243 1.00 0.00 H new ATOM 131 N CYS A 10 3.029 -1.742 2.404 1.00 0.00 N ATOM 132 CA CYS A 10 2.635 -3.054 2.905 1.00 0.00 C ATOM 133 C CYS A 10 3.409 -3.409 4.170 1.00 0.00 C ATOM 134 O CYS A 10 4.571 -3.811 4.106 1.00 0.00 O ATOM 135 CB CYS A 10 2.867 -4.123 1.836 1.00 0.00 C ATOM 136 SG CYS A 10 1.438 -4.402 0.739 1.00 0.00 S ATOM 0 H CYS A 10 4.030 -1.639 2.236 1.00 0.00 H new ATOM 0 HA CYS A 10 1.573 -3.017 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.726 -3.835 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.124 -5.062 2.326 1.00 0.00 H new ATOM 141 N TYR A 11 2.757 -3.261 5.319 1.00 0.00 N ATOM 142 CA TYR A 11 3.385 -3.568 6.598 1.00 0.00 C ATOM 143 C TYR A 11 2.376 -4.175 7.568 1.00 0.00 C ATOM 144 O TYR A 11 2.787 -5.004 8.407 1.00 0.00 O ATOM 145 CB TYR A 11 3.999 -2.306 7.205 1.00 0.00 C ATOM 146 CG TYR A 11 3.011 -1.464 7.980 1.00 0.00 C ATOM 147 CD1 TYR A 11 2.565 -1.861 9.236 1.00 0.00 C ATOM 148 CD2 TYR A 11 2.525 -0.272 7.458 1.00 0.00 C ATOM 149 CE1 TYR A 11 1.663 -1.093 9.946 1.00 0.00 C ATOM 150 CE2 TYR A 11 1.622 0.500 8.163 1.00 0.00 C ATOM 151 CZ TYR A 11 1.194 0.085 9.407 1.00 0.00 C ATOM 152 OH TYR A 11 0.295 0.852 10.112 1.00 0.00 O ATOM 153 OXT TYR A 11 1.183 -3.815 7.480 1.00 0.00 O ATOM 0 H TYR A 11 1.795 -2.931 5.390 1.00 0.00 H new ATOM 0 HA TYR A 11 4.175 -4.298 6.420 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.817 -2.592 7.866 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.431 -1.702 6.407 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.929 -2.784 9.663 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.859 0.057 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.326 -1.415 10.920 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.253 1.424 7.742 1.00 0.00 H new ATOM 0 HH TYR A 11 0.067 1.650 9.591 1.00 0.00 H new TER 163 TYR A 11