USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 hydrogens (9 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.110 5.910 -3.475 1.00 0.00 N ATOM 2 CA VAL A 1 9.545 6.439 -2.196 1.00 0.00 C ATOM 3 C VAL A 1 8.655 7.712 -2.357 1.00 0.00 C ATOM 4 O VAL A 1 7.504 7.716 -1.907 1.00 0.00 O ATOM 5 CB VAL A 1 10.600 6.588 -1.033 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.839 5.275 -0.272 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.987 7.142 -1.423 1.00 0.00 C ATOM 0 H1 VAL A 1 10.686 5.067 -3.278 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.334 5.656 -4.119 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.704 6.639 -3.920 1.00 0.00 H new ATOM 0 HA VAL A 1 8.866 5.647 -1.881 1.00 0.00 H new ATOM 0 HB VAL A 1 10.112 7.335 -0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.574 5.440 0.516 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.903 4.935 0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.210 4.517 -0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.619 7.196 -0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.448 6.483 -2.158 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.874 8.139 -1.849 1.00 0.00 H new ATOM 18 N CYS A 2 9.211 8.831 -2.852 1.00 0.00 N ATOM 19 CA CYS A 2 8.736 10.187 -2.460 1.00 0.00 C ATOM 20 C CYS A 2 8.919 11.342 -3.497 1.00 0.00 C ATOM 21 O CYS A 2 9.421 11.172 -4.609 1.00 0.00 O ATOM 22 CB CYS A 2 9.479 10.472 -1.129 1.00 0.00 C ATOM 23 SG CYS A 2 11.273 10.325 -1.259 1.00 0.00 S ATOM 0 H CYS A 2 9.983 8.834 -3.519 1.00 0.00 H new ATOM 0 HA CYS A 2 7.649 10.172 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.229 11.477 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.120 9.780 -0.367 1.00 0.00 H new ATOM 28 N CYS A 3 8.567 12.573 -3.089 1.00 0.00 N ATOM 29 CA CYS A 3 9.418 13.757 -3.372 1.00 0.00 C ATOM 30 C CYS A 3 9.947 14.417 -2.038 1.00 0.00 C ATOM 31 O CYS A 3 9.200 14.587 -1.068 1.00 0.00 O ATOM 32 CB CYS A 3 8.612 14.692 -4.289 1.00 0.00 C ATOM 33 SG CYS A 3 7.244 15.478 -3.412 1.00 0.00 S ATOM 0 H CYS A 3 7.714 12.780 -2.570 1.00 0.00 H new ATOM 0 HA CYS A 3 10.332 13.483 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.271 15.459 -4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.223 14.125 -5.135 1.00 0.00 H new ATOM 38 N GLY A 4 11.245 14.762 -1.963 1.00 0.00 N ATOM 39 CA GLY A 4 11.870 15.386 -0.747 1.00 0.00 C ATOM 40 C GLY A 4 12.101 14.505 0.512 1.00 0.00 C ATOM 41 O GLY A 4 11.651 14.852 1.604 1.00 0.00 O ATOM 0 H GLY A 4 11.901 14.623 -2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.835 15.795 -1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.245 16.228 -0.450 1.00 0.00 H new ATOM 45 N TYR A 5 12.791 13.368 0.348 1.00 0.00 N ATOM 46 CA TYR A 5 12.924 12.263 1.361 1.00 0.00 C ATOM 47 C TYR A 5 13.928 11.169 0.787 1.00 0.00 C ATOM 48 O TYR A 5 14.001 11.036 -0.441 1.00 0.00 O ATOM 49 CB TYR A 5 11.489 11.731 1.718 1.00 0.00 C ATOM 50 CG TYR A 5 11.283 10.432 2.516 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.206 9.189 1.876 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.132 10.488 3.904 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.931 8.036 2.604 1.00 0.00 C ATOM 54 CE2 TYR A 5 10.875 9.332 4.634 1.00 0.00 C ATOM 55 CZ TYR A 5 10.745 8.114 3.980 1.00 0.00 C ATOM 56 OH TYR A 5 10.469 6.988 4.699 1.00 0.00 O ATOM 0 H TYR A 5 13.296 13.166 -0.515 1.00 0.00 H new ATOM 0 HA TYR A 5 13.357 12.603 2.302 1.00 0.00 H new ATOM 0 HB2 TYR A 5 10.987 12.524 2.272 1.00 0.00 H new ATOM 0 HB3 TYR A 5 10.953 11.611 0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.361 9.125 0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.215 11.436 4.414 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.862 7.082 2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.777 9.382 5.708 1.00 0.00 H new ATOM 0 HH TYR A 5 10.370 7.221 5.646 1.00 0.00 H new ATOM 66 N PRO A 6 14.735 10.381 1.575 1.00 0.00 N ATOM 67 CA PRO A 6 15.526 9.199 1.101 1.00 0.00 C ATOM 68 C PRO A 6 15.898 8.951 -0.404 1.00 0.00 C ATOM 69 O PRO A 6 16.647 9.756 -0.962 1.00 0.00 O ATOM 70 CB PRO A 6 14.822 8.100 1.906 1.00 0.00 C ATOM 71 CG PRO A 6 14.482 8.748 3.250 1.00 0.00 C ATOM 72 CD PRO A 6 14.607 10.262 3.042 1.00 0.00 C ATOM 0 HA PRO A 6 16.596 9.322 1.269 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.923 7.753 1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.469 7.233 2.039 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.474 8.481 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.162 8.405 4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.733 10.795 3.416 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.475 10.671 3.558 1.00 0.00 H new ATOM 80 N LEU A 7 15.390 7.906 -1.075 1.00 0.00 N ATOM 81 CA LEU A 7 15.681 7.642 -2.522 1.00 0.00 C ATOM 82 C LEU A 7 14.787 8.434 -3.558 1.00 0.00 C ATOM 83 O LEU A 7 14.258 7.858 -4.514 1.00 0.00 O ATOM 84 CB LEU A 7 15.629 6.091 -2.717 1.00 0.00 C ATOM 85 CG LEU A 7 16.793 5.244 -2.143 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.435 3.749 -2.212 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.103 5.466 -2.917 1.00 0.00 C ATOM 0 H LEU A 7 14.770 7.217 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 7 16.671 8.035 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.702 5.730 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.567 5.891 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 7 16.941 5.560 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.257 3.159 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.533 3.563 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.261 3.464 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.892 4.853 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.961 5.186 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.386 6.517 -2.859 1.00 0.00 H new ATOM 99 N CYS A 8 14.652 9.769 -3.423 1.00 0.00 N ATOM 100 CA CYS A 8 13.928 10.628 -4.406 1.00 0.00 C ATOM 101 C CYS A 8 14.476 12.096 -4.517 1.00 0.00 C ATOM 102 O CYS A 8 15.252 12.573 -3.681 1.00 0.00 O ATOM 103 CB CYS A 8 12.420 10.580 -4.091 1.00 0.00 C ATOM 104 SG CYS A 8 12.058 11.541 -2.619 1.00 0.00 S ATOM 0 H CYS A 8 15.038 10.289 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 8 14.109 10.217 -5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.853 10.970 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.105 9.547 -3.945 1.00 0.00 H new ATOM 109 N HIS A 9 14.040 12.836 -5.549 1.00 0.00 N ATOM 110 CA HIS A 9 14.277 14.306 -5.665 1.00 0.00 C ATOM 111 C HIS A 9 13.256 15.221 -4.883 1.00 0.00 C ATOM 112 O HIS A 9 12.101 14.824 -4.716 1.00 0.00 O ATOM 113 CB HIS A 9 14.321 14.690 -7.173 1.00 0.00 C ATOM 114 CG HIS A 9 12.997 14.736 -7.950 1.00 0.00 C ATOM 115 ND1 HIS A 9 12.160 13.643 -8.120 1.00 0.00 N ATOM 116 CD2 HIS A 9 12.360 15.914 -8.375 1.00 0.00 C ATOM 117 CE1 HIS A 9 11.056 14.283 -8.616 1.00 0.00 C ATOM 118 NE2 HIS A 9 11.093 15.628 -8.847 1.00 0.00 N ATOM 0 H HIS A 9 13.514 12.445 -6.330 1.00 0.00 H new ATOM 0 HA HIS A 9 15.233 14.500 -5.179 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.788 15.672 -7.253 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.979 13.982 -7.678 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.797 16.901 -8.338 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.156 13.724 -8.825 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.388 16.244 -9.252 1.00 0.00 H new HETATM 126 N HYP A 10 13.596 16.474 -4.481 1.00 0.00 N HETATM 127 CA HYP A 10 12.614 17.531 -4.098 1.00 0.00 C HETATM 128 C HYP A 10 11.209 17.693 -4.776 1.00 0.00 C HETATM 129 O HYP A 10 11.035 17.467 -5.976 1.00 0.00 O HETATM 130 CB HYP A 10 13.491 18.762 -4.397 1.00 0.00 C HETATM 131 CG HYP A 10 14.896 18.393 -3.943 1.00 0.00 C HETATM 132 CD HYP A 10 14.999 16.936 -4.374 1.00 0.00 C HETATM 133 OD1 HYP A 10 14.987 18.524 -2.525 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.555 16.346 -3.646 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.521 16.841 -5.326 1.00 0.00 H new HETATM 0 HG HYP A 10 15.689 19.016 -4.356 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.891 18.285 -2.232 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.475 19.004 -5.460 1.00 0.00 H new HETATM 0 HB2 HYP A 10 13.126 19.640 -3.864 1.00 0.00 H new HETATM 0 HA HYP A 10 12.239 17.311 -3.098 1.00 0.00 H new ATOM 141 N CYS A 11 10.209 18.165 -4.009 1.00 0.00 N ATOM 142 CA CYS A 11 8.836 18.421 -4.527 1.00 0.00 C ATOM 143 C CYS A 11 8.688 19.697 -5.425 1.00 0.00 C ATOM 144 O CYS A 11 9.370 20.712 -5.280 1.00 0.00 O ATOM 145 CB CYS A 11 7.922 18.517 -3.289 1.00 0.00 C ATOM 146 SG CYS A 11 7.933 17.000 -2.313 1.00 0.00 S ATOM 0 H CYS A 11 10.320 18.381 -3.018 1.00 0.00 H new ATOM 0 HA CYS A 11 8.564 17.605 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.245 19.350 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.903 18.734 -3.608 1.00 0.00 H new HETATM 151 N NH2 A 12 7.781 19.707 -6.379 1.00 0.00 N TER 154 NH2 A 12