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 USER MOD Set 1.2: A 5 SER OG : rot 163:sc= 0.251 USER MOD Set 1.3: A 9 GLN : amide:sc= 1.02 K(o=1.3,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -0.844 -7.481 3.049 1.00 0.00 N HETATM 2 CA NLE A 1 -1.629 -6.587 2.158 1.00 0.00 C HETATM 3 C NLE A 1 -1.145 -5.144 2.259 1.00 0.00 C HETATM 4 O NLE A 1 -0.537 -4.751 3.254 1.00 0.00 O HETATM 5 CB NLE A 1 -3.103 -6.680 2.553 1.00 0.00 C HETATM 6 CG NLE A 1 -3.757 -7.995 2.160 1.00 0.00 C HETATM 7 CD NLE A 1 -3.798 -8.167 0.650 1.00 0.00 C HETATM 8 CE NLE A 1 -5.175 -8.574 0.170 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.056 -8.478 3.087 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -3.208 -8.824 2.607 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -4.771 -8.032 2.559 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -5.456 -9.521 0.631 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -5.898 -7.807 0.447 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -5.164 -8.687 -0.914 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -3.506 -7.233 0.169 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -3.070 -8.921 0.350 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.190 -6.549 3.632 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.648 -5.859 2.087 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.496 -6.905 1.124 1.00 0.00 H new HETATM 0 H NLE A 1 -0.093 -7.098 3.623 1.00 0.00 H new ATOM 22 N CYS A 2 -1.420 -4.359 1.222 1.00 0.00 N ATOM 23 CA CYS A 2 -1.014 -2.959 1.194 1.00 0.00 C ATOM 24 C CYS A 2 -2.198 -2.042 1.486 1.00 0.00 C ATOM 25 O CYS A 2 -3.331 -2.334 1.103 1.00 0.00 O ATOM 26 CB CYS A 2 -0.405 -2.610 -0.165 1.00 0.00 C ATOM 27 SG CYS A 2 1.395 -2.875 -0.264 1.00 0.00 S ATOM 0 H CYS A 2 -1.922 -4.669 0.390 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.263 -2.809 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.892 -3.209 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.621 -1.566 -0.390 1.00 0.00 H new ATOM 32 N THR A 3 -1.927 -0.932 2.164 1.00 0.00 N ATOM 33 CA THR A 3 -2.969 0.028 2.506 1.00 0.00 C ATOM 34 C THR A 3 -3.233 0.982 1.346 1.00 0.00 C ATOM 35 O THR A 3 -2.393 1.146 0.461 1.00 0.00 O ATOM 36 CB THR A 3 -2.574 0.821 3.753 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.764 1.931 3.406 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.810 -0.003 4.769 1.00 0.00 C ATOM 0 H THR A 3 -0.994 -0.675 2.487 1.00 0.00 H new ATOM 0 HA THR A 3 -3.884 -0.527 2.712 1.00 0.00 H new ATOM 0 HB THR A 3 -3.514 1.142 4.201 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.523 2.426 4.217 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.560 0.619 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.426 -0.841 5.095 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.893 -0.380 4.316 1.00 0.00 H new ATOM 46 N ALA A 4 -4.404 1.609 1.356 1.00 0.00 N ATOM 47 CA ALA A 4 -4.778 2.546 0.304 1.00 0.00 C ATOM 48 C ALA A 4 -4.056 3.879 0.475 1.00 0.00 C ATOM 49 O ALA A 4 -4.690 4.928 0.597 1.00 0.00 O ATOM 50 CB ALA A 4 -6.284 2.757 0.295 1.00 0.00 C ATOM 0 H ALA A 4 -5.110 1.485 2.081 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.477 2.119 -0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.548 3.459 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.784 1.805 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.601 3.159 1.258 1.00 0.00 H new ATOM 56 N SER A 5 -2.729 3.831 0.485 1.00 0.00 N ATOM 57 CA SER A 5 -1.921 5.034 0.642 1.00 0.00 C ATOM 58 C SER A 5 -1.186 5.370 -0.652 1.00 0.00 C ATOM 59 O SER A 5 -1.022 4.517 -1.523 1.00 0.00 O ATOM 60 CB SER A 5 -0.916 4.854 1.780 1.00 0.00 C ATOM 61 OG SER A 5 -0.075 3.738 1.548 1.00 0.00 O ATOM 0 H SER A 5 -2.190 2.971 0.386 1.00 0.00 H new ATOM 0 HA SER A 5 -2.590 5.860 0.884 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.310 5.755 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.449 4.722 2.722 1.00 0.00 H new ATOM 0 HG SER A 5 0.718 3.801 2.121 1.00 0.00 H new ATOM 67 N ILE A 6 -0.748 6.619 -0.769 1.00 0.00 N ATOM 68 CA ILE A 6 -0.031 7.069 -1.956 1.00 0.00 C ATOM 69 C ILE A 6 1.293 7.730 -1.581 1.00 0.00 C ATOM 70 O ILE A 6 1.312 8.848 -1.064 1.00 0.00 O ATOM 71 CB ILE A 6 -0.873 8.066 -2.775 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.211 7.437 -3.165 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.109 8.513 -4.012 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.069 6.162 -3.967 1.00 0.00 C ATOM 0 H ILE A 6 -0.877 7.337 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 6 0.165 6.184 -2.562 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.072 8.943 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.781 7.226 -2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.787 8.159 -3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.717 9.217 -4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.820 8.997 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.118 7.646 -4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.058 5.772 -4.208 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.526 6.371 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.520 5.424 -3.382 1.00 0.00 H new ATOM 86 N PRO A 7 2.420 7.046 -1.836 1.00 0.00 N ATOM 87 CA PRO A 7 2.426 5.715 -2.449 1.00 0.00 C ATOM 88 C PRO A 7 1.933 4.633 -1.494 1.00 0.00 C ATOM 89 O PRO A 7 2.028 4.775 -0.275 1.00 0.00 O ATOM 90 CB PRO A 7 3.898 5.492 -2.795 1.00 0.00 C ATOM 91 CG PRO A 7 4.645 6.323 -1.810 1.00 0.00 C ATOM 92 CD PRO A 7 3.783 7.526 -1.541 1.00 0.00 C ATOM 0 HA PRO A 7 1.758 5.659 -3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.170 4.440 -2.713 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.116 5.798 -3.818 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.833 5.765 -0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.616 6.620 -2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.875 7.863 -0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.059 8.367 -2.177 1.00 0.00 H new ATOM 100 N PRO A 8 1.398 3.533 -2.043 1.00 0.00 N ATOM 101 CA PRO A 8 0.887 2.416 -1.242 1.00 0.00 C ATOM 102 C PRO A 8 2.006 1.619 -0.580 1.00 0.00 C ATOM 103 O PRO A 8 3.057 1.392 -1.178 1.00 0.00 O ATOM 104 CB PRO A 8 0.150 1.554 -2.269 1.00 0.00 C ATOM 105 CG PRO A 8 0.825 1.851 -3.563 1.00 0.00 C ATOM 106 CD PRO A 8 1.252 3.292 -3.489 1.00 0.00 C ATOM 0 HA PRO A 8 0.257 2.756 -0.420 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.219 0.495 -2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.910 1.804 -2.308 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.684 1.197 -3.714 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.149 1.687 -4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.188 3.461 -4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.509 3.954 -3.933 1.00 0.00 H new ATOM 114 N GLN A 9 1.771 1.196 0.658 1.00 0.00 N ATOM 115 CA GLN A 9 2.760 0.424 1.401 1.00 0.00 C ATOM 116 C GLN A 9 2.136 -0.838 1.988 1.00 0.00 C ATOM 117 O GLN A 9 0.918 -0.927 2.143 1.00 0.00 O ATOM 118 CB GLN A 9 3.367 1.275 2.519 1.00 0.00 C ATOM 119 CG GLN A 9 3.729 2.684 2.082 1.00 0.00 C ATOM 120 CD GLN A 9 3.147 3.745 2.996 1.00 0.00 C ATOM 121 OE1 GLN A 9 2.226 4.468 2.618 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.685 3.843 4.206 1.00 0.00 N ATOM 0 H GLN A 9 0.905 1.375 1.167 1.00 0.00 H new ATOM 0 HA GLN A 9 3.549 0.129 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.660 1.331 3.347 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.261 0.780 2.897 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.814 2.786 2.058 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.371 2.849 1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.448 3.222 4.477 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.336 4.539 4.865 1.00 0.00 H new ATOM 131 N CYS A 10 2.980 -1.812 2.313 1.00 0.00 N ATOM 132 CA CYS A 10 2.513 -3.070 2.885 1.00 0.00 C ATOM 133 C CYS A 10 3.081 -3.277 4.284 1.00 0.00 C ATOM 134 O CYS A 10 4.217 -2.897 4.566 1.00 0.00 O ATOM 135 CB CYS A 10 2.907 -4.241 1.983 1.00 0.00 C ATOM 136 SG CYS A 10 1.677 -4.639 0.699 1.00 0.00 S ATOM 0 H CYS A 10 3.991 -1.754 2.190 1.00 0.00 H new ATOM 0 HA CYS A 10 1.426 -3.026 2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.857 -4.011 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.069 -5.124 2.602 1.00 0.00 H new ATOM 141 N TYR A 11 2.283 -3.882 5.158 1.00 0.00 N ATOM 142 CA TYR A 11 2.707 -4.140 6.529 1.00 0.00 C ATOM 143 C TYR A 11 3.194 -5.578 6.686 1.00 0.00 C ATOM 144 O TYR A 11 4.351 -5.765 7.117 1.00 0.00 O ATOM 145 CB TYR A 11 1.555 -3.871 7.500 1.00 0.00 C ATOM 146 CG TYR A 11 1.727 -4.537 8.846 1.00 0.00 C ATOM 147 CD1 TYR A 11 1.389 -5.871 9.030 1.00 0.00 C ATOM 148 CD2 TYR A 11 2.226 -3.830 9.933 1.00 0.00 C ATOM 149 CE1 TYR A 11 1.544 -6.484 10.259 1.00 0.00 C ATOM 150 CE2 TYR A 11 2.384 -4.436 11.166 1.00 0.00 C ATOM 151 CZ TYR A 11 2.042 -5.762 11.323 1.00 0.00 C ATOM 152 OH TYR A 11 2.198 -6.368 12.548 1.00 0.00 O ATOM 153 OXT TYR A 11 2.414 -6.503 6.378 1.00 0.00 O ATOM 0 H TYR A 11 1.339 -4.203 4.941 1.00 0.00 H new ATOM 0 HA TYR A 11 3.533 -3.468 6.760 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.459 -2.795 7.646 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.624 -4.216 7.050 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.998 -6.439 8.199 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.495 -2.791 9.813 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.277 -7.523 10.385 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.773 -3.873 12.002 1.00 0.00 H new ATOM 0 HH TYR A 11 2.561 -5.721 13.189 1.00 0.00 H new TER 163 TYR A 11