USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 hydrogens (0 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 -30:sc= 0.404 USER MOD Set 1.2: A 5 SER OG : rot -96:sc= 0.142 USER MOD Single : A 9 GLN : amide:sc= -0.971 K(o=-0.97,f=-12!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.818 -0.726 2.150 1.00 0.00 N ATOM 33 CA THR A 3 -2.807 0.263 2.563 1.00 0.00 C ATOM 34 C THR A 3 -3.206 1.155 1.393 1.00 0.00 C ATOM 35 O THR A 3 -2.406 1.407 0.491 1.00 0.00 O ATOM 36 CB THR A 3 -2.258 1.119 3.705 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.947 1.567 3.409 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.205 0.388 5.029 1.00 0.00 C ATOM 0 HA THR A 3 -3.692 -0.270 2.910 1.00 0.00 H new ATOM 0 HB THR A 3 -2.950 1.956 3.798 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.496 0.907 2.843 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.806 1.052 5.796 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.209 0.071 5.310 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.561 -0.487 4.936 1.00 0.00 H new ATOM 46 N ALA A 4 -4.447 1.631 1.412 1.00 0.00 N ATOM 47 CA ALA A 4 -4.950 2.495 0.352 1.00 0.00 C ATOM 48 C ALA A 4 -4.347 3.893 0.456 1.00 0.00 C ATOM 49 O ALA A 4 -5.068 4.886 0.553 1.00 0.00 O ATOM 50 CB ALA A 4 -6.468 2.569 0.406 1.00 0.00 C ATOM 0 H ALA A 4 -5.122 1.432 2.150 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.653 2.067 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.829 3.218 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.886 1.570 0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.779 2.972 1.370 1.00 0.00 H new ATOM 56 N SER A 5 -3.020 3.959 0.436 1.00 0.00 N ATOM 57 CA SER A 5 -2.316 5.234 0.528 1.00 0.00 C ATOM 58 C SER A 5 -1.375 5.423 -0.656 1.00 0.00 C ATOM 59 O SER A 5 -1.072 4.474 -1.380 1.00 0.00 O ATOM 60 CB SER A 5 -1.529 5.310 1.838 1.00 0.00 C ATOM 61 OG SER A 5 -0.560 4.281 1.911 1.00 0.00 O ATOM 0 H SER A 5 -2.410 3.145 0.357 1.00 0.00 H new ATOM 0 HA SER A 5 -3.057 6.033 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.040 6.281 1.916 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.214 5.230 2.682 1.00 0.00 H new ATOM 0 HG SER A 5 -0.921 3.527 2.422 1.00 0.00 H new ATOM 67 N ILE A 6 -0.918 6.655 -0.848 1.00 0.00 N ATOM 68 CA ILE A 6 -0.012 6.973 -1.943 1.00 0.00 C ATOM 69 C ILE A 6 1.289 7.583 -1.424 1.00 0.00 C ATOM 70 O ILE A 6 1.283 8.663 -0.833 1.00 0.00 O ATOM 71 CB ILE A 6 -0.660 7.955 -2.938 1.00 0.00 C ATOM 72 CG1 ILE A 6 -1.962 7.372 -3.489 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.305 8.277 -4.070 1.00 0.00 C ATOM 74 CD1 ILE A 6 -1.756 6.150 -4.358 1.00 0.00 C ATOM 0 H ILE A 6 -1.161 7.451 -0.258 1.00 0.00 H new ATOM 0 HA ILE A 6 0.207 6.035 -2.454 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.893 8.881 -2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.615 7.110 -2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.477 8.138 -4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.168 8.972 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.208 8.731 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.567 7.359 -4.597 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.721 5.790 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.129 6.411 -5.211 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.269 5.368 -3.776 1.00 0.00 H new ATOM 86 N PRO A 7 2.426 6.897 -1.633 1.00 0.00 N ATOM 87 CA PRO A 7 2.467 5.608 -2.330 1.00 0.00 C ATOM 88 C PRO A 7 1.970 4.460 -1.458 1.00 0.00 C ATOM 89 O PRO A 7 1.972 4.553 -0.231 1.00 0.00 O ATOM 90 CB PRO A 7 3.951 5.434 -2.647 1.00 0.00 C ATOM 91 CG PRO A 7 4.653 6.171 -1.560 1.00 0.00 C ATOM 92 CD PRO A 7 3.766 7.334 -1.200 1.00 0.00 C ATOM 0 HA PRO A 7 1.821 5.595 -3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.233 4.381 -2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.198 5.842 -3.627 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.819 5.526 -0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.632 6.516 -1.893 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.793 7.543 -0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.074 8.246 -1.711 1.00 0.00 H new ATOM 100 N PRO A 8 1.537 3.359 -2.089 1.00 0.00 N ATOM 101 CA PRO A 8 1.034 2.181 -1.374 1.00 0.00 C ATOM 102 C PRO A 8 2.140 1.441 -0.628 1.00 0.00 C ATOM 103 O PRO A 8 3.217 1.201 -1.174 1.00 0.00 O ATOM 104 CB PRO A 8 0.462 1.304 -2.489 1.00 0.00 C ATOM 105 CG PRO A 8 1.210 1.710 -3.712 1.00 0.00 C ATOM 106 CD PRO A 8 1.507 3.176 -3.550 1.00 0.00 C ATOM 0 HA PRO A 8 0.305 2.449 -0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.603 0.245 -2.272 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.609 1.465 -2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.130 1.135 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.618 1.529 -4.609 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.458 3.446 -4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.741 3.795 -4.017 1.00 0.00 H new ATOM 114 N GLN A 9 1.869 1.084 0.623 1.00 0.00 N ATOM 115 CA GLN A 9 2.843 0.371 1.442 1.00 0.00 C ATOM 116 C GLN A 9 2.235 -0.899 2.030 1.00 0.00 C ATOM 117 O GLN A 9 1.015 -1.023 2.139 1.00 0.00 O ATOM 118 CB GLN A 9 3.351 1.274 2.568 1.00 0.00 C ATOM 119 CG GLN A 9 4.653 0.797 3.189 1.00 0.00 C ATOM 120 CD GLN A 9 5.567 0.125 2.183 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.344 -1.020 1.791 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.606 0.837 1.760 1.00 0.00 N ATOM 0 H GLN A 9 0.984 1.276 1.092 1.00 0.00 H new ATOM 0 HA GLN A 9 3.680 0.090 0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.492 2.282 2.178 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.589 1.336 3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.171 1.646 3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.432 0.099 3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.753 1.783 2.112 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.257 0.437 1.084 1.00 0.00 H new ATOM 131 N CYS A 10 3.095 -1.840 2.406 1.00 0.00 N ATOM 132 CA CYS A 10 2.643 -3.102 2.983 1.00 0.00 C ATOM 133 C CYS A 10 3.389 -3.407 4.279 1.00 0.00 C ATOM 134 O CYS A 10 4.572 -3.748 4.260 1.00 0.00 O ATOM 135 CB CYS A 10 2.846 -4.243 1.985 1.00 0.00 C ATOM 136 SG CYS A 10 1.420 -4.533 0.887 1.00 0.00 S ATOM 0 H CYS A 10 4.108 -1.753 2.322 1.00 0.00 H new ATOM 0 HA CYS A 10 1.581 -3.009 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.723 -4.026 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.060 -5.159 2.535 1.00 0.00 H new ATOM 0 HG CYS A 10 1.688 -5.515 0.078 1.00 0.00 H new