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= 1.12 USER MOD Set 1.2: A 5 SER OG : rot -94:sc= 1.13 USER MOD Single : A 9 GLN : amide:sc= -0.982 K(o=-0.98,f=-1.8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -0.567 -7.577 2.397 1.00 0.00 N HETATM 2 CA NLE A 1 -1.658 -6.584 2.220 1.00 0.00 C HETATM 3 C NLE A 1 -1.133 -5.159 2.362 1.00 0.00 C HETATM 4 O NLE A 1 -0.417 -4.841 3.311 1.00 0.00 O HETATM 5 CB NLE A 1 -2.738 -6.853 3.270 1.00 0.00 C HETATM 6 CG NLE A 1 -3.928 -7.633 2.733 1.00 0.00 C HETATM 7 CD NLE A 1 -5.211 -7.259 3.456 1.00 0.00 C HETATM 8 CE NLE A 1 -5.309 -7.931 4.808 1.00 0.00 C HETATM 0 HN2 NLE A 1 -0.769 -8.574 2.329 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.040 -7.439 1.666 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.744 -8.702 2.845 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -5.292 -9.013 4.679 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -4.466 -7.626 5.428 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.240 -7.638 5.293 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.255 -6.177 3.583 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -6.068 -7.543 2.846 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -2.297 -7.405 4.100 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.088 -5.902 3.671 1.00 0.00 H new HETATM 0 HA NLE A 1 -2.074 -6.685 1.217 1.00 0.00 H new HETATM 0 H NLE A 1 0.384 -7.261 2.587 1.00 0.00 H new ATOM 22 N CYS A 2 -1.495 -4.304 1.411 1.00 0.00 N ATOM 23 CA CYS A 2 -1.060 -2.911 1.430 1.00 0.00 C ATOM 24 C CYS A 2 -2.221 -1.985 1.780 1.00 0.00 C ATOM 25 O CYS A 2 -3.386 -2.373 1.696 1.00 0.00 O ATOM 26 CB CYS A 2 -0.472 -2.520 0.073 1.00 0.00 C ATOM 27 SG CYS A 2 1.294 -2.925 -0.116 1.00 0.00 S ATOM 0 H CYS A 2 -2.088 -4.550 0.618 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.291 -2.806 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.035 -3.022 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.606 -1.448 -0.074 1.00 0.00 H new ATOM 32 N THR A 3 -1.893 -0.758 2.173 1.00 0.00 N ATOM 33 CA THR A 3 -2.907 0.224 2.536 1.00 0.00 C ATOM 34 C THR A 3 -3.194 1.165 1.372 1.00 0.00 C ATOM 35 O THR A 3 -2.287 1.548 0.632 1.00 0.00 O ATOM 36 CB THR A 3 -2.457 1.026 3.757 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.566 2.060 3.376 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.761 0.184 4.804 1.00 0.00 C ATOM 0 H THR A 3 -0.933 -0.421 2.248 1.00 0.00 H new ATOM 0 HA THR A 3 -3.824 -0.312 2.781 1.00 0.00 H new ATOM 0 HB THR A 3 -3.372 1.431 4.190 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.290 2.563 4.170 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.468 0.815 5.643 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.439 -0.594 5.155 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.874 -0.277 4.370 1.00 0.00 H new ATOM 46 N ALA A 4 -4.461 1.535 1.215 1.00 0.00 N ATOM 47 CA ALA A 4 -4.867 2.432 0.140 1.00 0.00 C ATOM 48 C ALA A 4 -4.278 3.824 0.336 1.00 0.00 C ATOM 49 O ALA A 4 -5.009 4.808 0.454 1.00 0.00 O ATOM 50 CB ALA A 4 -6.385 2.506 0.060 1.00 0.00 C ATOM 0 H ALA A 4 -5.224 1.227 1.819 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.483 2.032 -0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.674 3.179 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.788 1.512 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.781 2.880 1.004 1.00 0.00 H new ATOM 56 N SER A 5 -2.951 3.901 0.369 1.00 0.00 N ATOM 57 CA SER A 5 -2.263 5.173 0.550 1.00 0.00 C ATOM 58 C SER A 5 -1.298 5.439 -0.601 1.00 0.00 C ATOM 59 O SER A 5 -0.945 4.528 -1.351 1.00 0.00 O ATOM 60 CB SER A 5 -1.504 5.182 1.879 1.00 0.00 C ATOM 61 OG SER A 5 -0.582 4.108 1.947 1.00 0.00 O ATOM 0 H SER A 5 -2.331 3.097 0.273 1.00 0.00 H new ATOM 0 HA SER A 5 -3.013 5.964 0.562 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.974 6.128 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.211 5.111 2.706 1.00 0.00 H new ATOM 0 HG SER A 5 -1.003 3.343 2.391 1.00 0.00 H new ATOM 67 N ILE A 6 -0.875 6.691 -0.735 1.00 0.00 N ATOM 68 CA ILE A 6 0.049 7.077 -1.794 1.00 0.00 C ATOM 69 C ILE A 6 1.351 7.623 -1.216 1.00 0.00 C ATOM 70 O ILE A 6 1.359 8.665 -0.560 1.00 0.00 O ATOM 71 CB ILE A 6 -0.573 8.142 -2.719 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.057 7.851 -2.944 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.171 8.191 -4.045 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.818 9.017 -3.538 1.00 0.00 C ATOM 0 H ILE A 6 -1.158 7.456 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 6 0.260 6.178 -2.374 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.483 9.116 -2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.154 6.990 -3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.513 7.576 -1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.280 8.948 -4.687 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.216 8.443 -3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.110 7.218 -4.533 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.864 8.739 -3.670 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.752 9.874 -2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.387 9.278 -4.504 1.00 0.00 H new ATOM 86 N PRO A 7 2.477 6.926 -1.450 1.00 0.00 N ATOM 87 CA PRO A 7 2.503 5.683 -2.225 1.00 0.00 C ATOM 88 C PRO A 7 1.992 4.488 -1.426 1.00 0.00 C ATOM 89 O PRO A 7 2.072 4.469 -0.199 1.00 0.00 O ATOM 90 CB PRO A 7 3.985 5.512 -2.553 1.00 0.00 C ATOM 91 CG PRO A 7 4.695 6.162 -1.417 1.00 0.00 C ATOM 92 CD PRO A 7 3.819 7.304 -0.969 1.00 0.00 C ATOM 0 HA PRO A 7 1.857 5.732 -3.102 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.254 4.459 -2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.239 5.984 -3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.858 5.454 -0.604 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.676 6.523 -1.727 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.837 7.421 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.146 8.251 -1.398 1.00 0.00 H new ATOM 100 N PRO A 8 1.459 3.473 -2.121 1.00 0.00 N ATOM 101 CA PRO A 8 0.931 2.265 -1.479 1.00 0.00 C ATOM 102 C PRO A 8 2.037 1.390 -0.897 1.00 0.00 C ATOM 103 O PRO A 8 2.946 0.966 -1.610 1.00 0.00 O ATOM 104 CB PRO A 8 0.219 1.539 -2.622 1.00 0.00 C ATOM 105 CG PRO A 8 0.913 2.005 -3.856 1.00 0.00 C ATOM 106 CD PRO A 8 1.330 3.424 -3.587 1.00 0.00 C ATOM 0 HA PRO A 8 0.281 2.500 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.293 0.457 -2.511 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.842 1.785 -2.647 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.778 1.380 -4.077 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.251 1.950 -4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.271 3.666 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.588 4.136 -3.949 1.00 0.00 H new ATOM 114 N GLN A 9 1.952 1.123 0.402 1.00 0.00 N ATOM 115 CA GLN A 9 2.946 0.299 1.080 1.00 0.00 C ATOM 116 C GLN A 9 2.279 -0.827 1.863 1.00 0.00 C ATOM 117 O GLN A 9 1.089 -0.760 2.174 1.00 0.00 O ATOM 118 CB GLN A 9 3.794 1.155 2.021 1.00 0.00 C ATOM 119 CG GLN A 9 5.283 1.102 1.716 1.00 0.00 C ATOM 120 CD GLN A 9 5.573 1.118 0.227 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.658 0.069 -0.412 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.727 2.312 -0.332 1.00 0.00 N ATOM 0 H GLN A 9 1.205 1.465 1.006 1.00 0.00 H new ATOM 0 HA GLN A 9 3.591 -0.143 0.321 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.456 2.190 1.961 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.630 0.825 3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.778 1.951 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.709 0.200 2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.648 3.155 0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.924 2.386 -1.330 1.00 0.00 H new ATOM 131 N CYS A 10 3.052 -1.860 2.177 1.00 0.00 N ATOM 132 CA CYS A 10 2.537 -3.003 2.923 1.00 0.00 C ATOM 133 C CYS A 10 3.191 -3.092 4.298 1.00 0.00 C ATOM 134 O CYS A 10 4.340 -2.686 4.479 1.00 0.00 O ATOM 135 CB CYS A 10 2.780 -4.297 2.146 1.00 0.00 C ATOM 136 SG CYS A 10 1.502 -4.669 0.902 1.00 0.00 S ATOM 0 H CYS A 10 4.038 -1.930 1.927 1.00 0.00 H new ATOM 0 HA CYS A 10 1.464 -2.865 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.748 -4.233 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.838 -5.126 2.851 1.00 0.00 H new ATOM 141 N TYR A 11 2.453 -3.627 5.266 1.00 0.00 N ATOM 142 CA TYR A 11 2.962 -3.771 6.625 1.00 0.00 C ATOM 143 C TYR A 11 3.486 -5.183 6.863 1.00 0.00 C ATOM 144 O TYR A 11 3.112 -6.090 6.088 1.00 0.00 O ATOM 145 CB TYR A 11 1.866 -3.443 7.640 1.00 0.00 C ATOM 146 CG TYR A 11 2.331 -2.549 8.768 1.00 0.00 C ATOM 147 CD1 TYR A 11 3.137 -1.446 8.517 1.00 0.00 C ATOM 148 CD2 TYR A 11 1.966 -2.810 10.082 1.00 0.00 C ATOM 149 CE1 TYR A 11 3.565 -0.628 9.545 1.00 0.00 C ATOM 150 CE2 TYR A 11 2.389 -1.996 11.115 1.00 0.00 C ATOM 151 CZ TYR A 11 3.189 -0.906 10.842 1.00 0.00 C ATOM 152 OH TYR A 11 3.613 -0.094 11.868 1.00 0.00 O ATOM 153 OXT TYR A 11 4.265 -5.371 7.820 1.00 0.00 O ATOM 0 H TYR A 11 1.501 -3.968 5.134 1.00 0.00 H new ATOM 0 HA TYR A 11 3.787 -3.071 6.753 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.037 -2.960 7.123 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.481 -4.373 8.060 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.434 -1.224 7.503 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.341 -3.663 10.300 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.192 0.226 9.333 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.095 -2.212 12.131 1.00 0.00 H new ATOM 0 HH TYR A 11 3.258 -0.429 12.718 1.00 0.00 H new TER 163 TYR A 11