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 180:sc= -0.194 USER MOD Set 1.2: A 5 SER OG : rot -98:sc= 0.397 USER MOD Single : A 9 GLN : amide:sc= -1.01 X(o=-1,f=-0.8) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.051 -7.653 3.067 1.00 0.00 N HETATM 2 CA NLE A 1 -1.892 -6.727 2.265 1.00 0.00 C HETATM 3 C NLE A 1 -1.378 -5.294 2.359 1.00 0.00 C HETATM 4 O NLE A 1 -0.781 -4.902 3.361 1.00 0.00 O HETATM 5 CB NLE A 1 -3.331 -6.806 2.780 1.00 0.00 C HETATM 6 CG NLE A 1 -4.242 -7.657 1.911 1.00 0.00 C HETATM 7 CD NLE A 1 -5.568 -6.964 1.649 1.00 0.00 C HETATM 8 CE NLE A 1 -6.712 -7.652 2.360 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.275 -8.647 3.099 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.748 -7.870 0.963 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -4.421 -8.615 2.399 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -6.790 -8.682 2.012 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -6.529 -7.645 3.435 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -7.642 -7.125 2.147 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.507 -5.927 1.978 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -5.764 -6.948 0.577 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.324 -7.212 3.792 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.741 -5.798 2.844 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.850 -7.023 1.217 1.00 0.00 H new HETATM 0 H NLE A 1 -0.249 -7.294 3.586 1.00 0.00 H new ATOM 22 N CYS A 2 -1.615 -4.516 1.307 1.00 0.00 N ATOM 23 CA CYS A 2 -1.176 -3.126 1.269 1.00 0.00 C ATOM 24 C CYS A 2 -2.341 -2.181 1.543 1.00 0.00 C ATOM 25 O CYS A 2 -3.489 -2.484 1.218 1.00 0.00 O ATOM 26 CB CYS A 2 -0.549 -2.804 -0.087 1.00 0.00 C ATOM 27 SG CYS A 2 0.687 -4.022 -0.643 1.00 0.00 S ATOM 0 H CYS A 2 -2.109 -4.825 0.470 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.427 -2.986 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.340 -2.738 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.078 -1.823 -0.034 1.00 0.00 H new ATOM 32 N THR A 3 -2.038 -1.034 2.142 1.00 0.00 N ATOM 33 CA THR A 3 -3.060 -0.043 2.459 1.00 0.00 C ATOM 34 C THR A 3 -3.267 0.918 1.293 1.00 0.00 C ATOM 35 O THR A 3 -2.426 1.017 0.400 1.00 0.00 O ATOM 36 CB THR A 3 -2.670 0.737 3.716 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.541 1.555 3.467 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.344 -0.153 4.895 1.00 0.00 C ATOM 0 H THR A 3 -1.093 -0.768 2.418 1.00 0.00 H new ATOM 0 HA THR A 3 -3.997 -0.569 2.642 1.00 0.00 H new ATOM 0 HB THR A 3 -3.544 1.338 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.308 2.047 4.282 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.076 0.463 5.753 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.214 -0.761 5.143 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.507 -0.803 4.640 1.00 0.00 H new ATOM 46 N ALA A 4 -4.393 1.624 1.310 1.00 0.00 N ATOM 47 CA ALA A 4 -4.711 2.578 0.254 1.00 0.00 C ATOM 48 C ALA A 4 -3.987 3.902 0.474 1.00 0.00 C ATOM 49 O ALA A 4 -4.616 4.934 0.703 1.00 0.00 O ATOM 50 CB ALA A 4 -6.214 2.804 0.182 1.00 0.00 C ATOM 0 H ALA A 4 -5.099 1.554 2.042 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.371 2.160 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.437 3.518 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.714 1.859 -0.030 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.569 3.197 1.135 1.00 0.00 H new ATOM 56 N SER A 5 -2.660 3.863 0.403 1.00 0.00 N ATOM 57 CA SER A 5 -1.850 5.059 0.594 1.00 0.00 C ATOM 58 C SER A 5 -1.154 5.459 -0.703 1.00 0.00 C ATOM 59 O SER A 5 -1.059 4.665 -1.639 1.00 0.00 O ATOM 60 CB SER A 5 -0.810 4.826 1.693 1.00 0.00 C ATOM 61 OG SER A 5 -0.272 3.517 1.616 1.00 0.00 O ATOM 0 H SER A 5 -2.124 3.016 0.215 1.00 0.00 H new ATOM 0 HA SER A 5 -2.512 5.871 0.895 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.008 5.558 1.600 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.269 4.977 2.670 1.00 0.00 H new ATOM 0 HG SER A 5 -0.726 2.938 2.263 1.00 0.00 H new ATOM 67 N ILE A 6 -0.672 6.696 -0.752 1.00 0.00 N ATOM 68 CA ILE A 6 0.014 7.204 -1.933 1.00 0.00 C ATOM 69 C ILE A 6 1.399 7.737 -1.578 1.00 0.00 C ATOM 70 O ILE A 6 1.532 8.836 -1.041 1.00 0.00 O ATOM 71 CB ILE A 6 -0.794 8.325 -2.613 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.117 7.776 -3.150 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.017 8.958 -3.734 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.993 8.830 -3.793 1.00 0.00 C ATOM 0 H ILE A 6 -0.744 7.366 0.014 1.00 0.00 H new ATOM 0 HA ILE A 6 0.115 6.367 -2.624 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.015 9.094 -1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.907 6.995 -3.881 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.666 7.309 -2.332 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.568 9.748 -4.205 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.935 9.380 -3.325 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.266 8.200 -4.476 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.914 8.369 -4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.234 9.600 -3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.463 9.281 -4.632 1.00 0.00 H new ATOM 86 N PRO A 7 2.452 6.959 -1.875 1.00 0.00 N ATOM 87 CA PRO A 7 2.319 5.646 -2.515 1.00 0.00 C ATOM 88 C PRO A 7 1.787 4.586 -1.557 1.00 0.00 C ATOM 89 O PRO A 7 1.640 4.832 -0.360 1.00 0.00 O ATOM 90 CB PRO A 7 3.752 5.315 -2.934 1.00 0.00 C ATOM 91 CG PRO A 7 4.607 6.045 -1.957 1.00 0.00 C ATOM 92 CD PRO A 7 3.861 7.305 -1.608 1.00 0.00 C ATOM 0 HA PRO A 7 1.609 5.663 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.937 4.241 -2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.951 5.639 -3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.787 5.440 -1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.581 6.276 -2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.014 7.586 -0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.189 8.147 -2.217 1.00 0.00 H new ATOM 100 N PRO A 8 1.491 3.387 -2.080 1.00 0.00 N ATOM 101 CA PRO A 8 0.972 2.277 -1.274 1.00 0.00 C ATOM 102 C PRO A 8 2.030 1.690 -0.348 1.00 0.00 C ATOM 103 O PRO A 8 3.203 1.593 -0.711 1.00 0.00 O ATOM 104 CB PRO A 8 0.548 1.247 -2.322 1.00 0.00 C ATOM 105 CG PRO A 8 1.411 1.534 -3.503 1.00 0.00 C ATOM 106 CD PRO A 8 1.641 3.020 -3.499 1.00 0.00 C ATOM 0 HA PRO A 8 0.163 2.594 -0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.697 0.230 -1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.509 1.346 -2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.355 0.993 -3.437 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.926 1.217 -4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.631 3.274 -3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.917 3.540 -4.127 1.00 0.00 H new ATOM 114 N GLN A 9 1.611 1.300 0.851 1.00 0.00 N ATOM 115 CA GLN A 9 2.525 0.722 1.829 1.00 0.00 C ATOM 116 C GLN A 9 2.063 -0.671 2.250 1.00 0.00 C ATOM 117 O GLN A 9 0.887 -0.882 2.547 1.00 0.00 O ATOM 118 CB GLN A 9 2.634 1.630 3.056 1.00 0.00 C ATOM 119 CG GLN A 9 1.557 1.381 4.098 1.00 0.00 C ATOM 120 CD GLN A 9 2.014 0.438 5.194 1.00 0.00 C ATOM 121 OE1 GLN A 9 1.319 -0.518 5.537 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.189 0.705 5.752 1.00 0.00 N ATOM 0 H GLN A 9 0.645 1.374 1.169 1.00 0.00 H new ATOM 0 HA GLN A 9 3.507 0.633 1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.612 1.488 3.516 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.581 2.670 2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.259 2.331 4.542 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.674 0.966 3.611 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.733 1.508 5.437 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.548 0.107 6.496 1.00 0.00 H new ATOM 131 N CYS A 10 2.996 -1.616 2.273 1.00 0.00 N ATOM 132 CA CYS A 10 2.685 -2.987 2.657 1.00 0.00 C ATOM 133 C CYS A 10 3.569 -3.441 3.816 1.00 0.00 C ATOM 134 O CYS A 10 4.781 -3.230 3.805 1.00 0.00 O ATOM 135 CB CYS A 10 2.867 -3.927 1.465 1.00 0.00 C ATOM 136 SG CYS A 10 2.462 -3.175 -0.144 1.00 0.00 S ATOM 0 H CYS A 10 3.974 -1.457 2.030 1.00 0.00 H new ATOM 0 HA CYS A 10 1.645 -3.020 2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.901 -4.272 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.240 -4.807 1.611 1.00 0.00 H new ATOM 141 N TYR A 11 2.951 -4.064 4.815 1.00 0.00 N ATOM 142 CA TYR A 11 3.681 -4.547 5.981 1.00 0.00 C ATOM 143 C TYR A 11 4.004 -6.031 5.845 1.00 0.00 C ATOM 144 O TYR A 11 3.556 -6.645 4.852 1.00 0.00 O ATOM 145 CB TYR A 11 2.868 -4.305 7.254 1.00 0.00 C ATOM 146 CG TYR A 11 1.426 -4.750 7.146 1.00 0.00 C ATOM 147 CD1 TYR A 11 1.101 -6.095 7.026 1.00 0.00 C ATOM 148 CD2 TYR A 11 0.390 -3.824 7.163 1.00 0.00 C ATOM 149 CE1 TYR A 11 -0.215 -6.505 6.927 1.00 0.00 C ATOM 150 CE2 TYR A 11 -0.928 -4.227 7.065 1.00 0.00 C ATOM 151 CZ TYR A 11 -1.225 -5.568 6.947 1.00 0.00 C ATOM 152 OH TYR A 11 -2.537 -5.973 6.849 1.00 0.00 O ATOM 153 OXT TYR A 11 4.702 -6.568 6.730 1.00 0.00 O ATOM 0 H TYR A 11 1.948 -4.246 4.840 1.00 0.00 H new ATOM 0 HA TYR A 11 4.618 -3.994 6.046 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.341 -4.832 8.083 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.894 -3.242 7.495 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.890 -6.833 7.010 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.619 -2.772 7.254 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.451 -7.555 6.834 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.722 -3.495 7.081 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.124 -5.189 6.880 1.00 0.00 H new TER 163 TYR A 11