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= -0.0227 X(o=-0.023,f=-0.27) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.735 5.515 -1.896 1.00 0.00 N ATOM 2 CA VAL A 1 10.341 6.294 -0.684 1.00 0.00 C ATOM 3 C VAL A 1 9.306 7.437 -0.943 1.00 0.00 C ATOM 4 O VAL A 1 8.259 7.455 -0.289 1.00 0.00 O ATOM 5 CB VAL A 1 11.555 6.774 0.192 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.166 5.665 1.064 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.720 7.457 -0.551 1.00 0.00 C ATOM 0 H1 VAL A 1 11.422 4.781 -1.629 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.893 5.067 -2.309 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.165 6.154 -2.595 1.00 0.00 H new ATOM 0 HA VAL A 1 9.806 5.558 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 1 11.062 7.530 0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.998 6.071 1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.408 5.279 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.526 4.858 0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.492 7.740 0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.139 6.767 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.354 8.348 -1.061 1.00 0.00 H new ATOM 18 N CYS A 2 9.617 8.441 -1.787 1.00 0.00 N ATOM 19 CA CYS A 2 8.946 9.773 -1.726 1.00 0.00 C ATOM 20 C CYS A 2 8.855 10.594 -3.061 1.00 0.00 C ATOM 21 O CYS A 2 9.340 10.193 -4.121 1.00 0.00 O ATOM 22 CB CYS A 2 9.704 10.544 -0.617 1.00 0.00 C ATOM 23 SG CYS A 2 11.493 10.568 -0.842 1.00 0.00 S ATOM 0 H CYS A 2 10.324 8.364 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 2 7.888 9.619 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.337 11.570 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.474 10.093 0.348 1.00 0.00 H new ATOM 28 N CYS A 3 8.281 11.809 -3.008 1.00 0.00 N ATOM 29 CA CYS A 3 8.999 13.021 -3.499 1.00 0.00 C ATOM 30 C CYS A 3 9.447 13.943 -2.300 1.00 0.00 C ATOM 31 O CYS A 3 8.713 14.126 -1.323 1.00 0.00 O ATOM 32 CB CYS A 3 8.118 13.756 -4.531 1.00 0.00 C ATOM 33 SG CYS A 3 6.703 14.583 -3.772 1.00 0.00 S ATOM 0 H CYS A 3 7.346 11.987 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 3 9.919 12.724 -4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.723 14.492 -5.061 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.762 13.042 -5.273 1.00 0.00 H new ATOM 38 N GLY A 4 10.658 14.518 -2.361 1.00 0.00 N ATOM 39 CA GLY A 4 11.193 15.438 -1.309 1.00 0.00 C ATOM 40 C GLY A 4 11.610 14.841 0.063 1.00 0.00 C ATOM 41 O GLY A 4 11.078 15.241 1.099 1.00 0.00 O ATOM 0 H GLY A 4 11.305 14.367 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.062 15.947 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.437 16.201 -1.121 1.00 0.00 H new ATOM 45 N TYR A 5 12.553 13.888 0.056 1.00 0.00 N ATOM 46 CA TYR A 5 12.983 13.063 1.237 1.00 0.00 C ATOM 47 C TYR A 5 14.146 12.082 0.777 1.00 0.00 C ATOM 48 O TYR A 5 14.133 11.663 -0.387 1.00 0.00 O ATOM 49 CB TYR A 5 11.737 12.359 1.884 1.00 0.00 C ATOM 50 CG TYR A 5 11.890 11.186 2.867 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.961 9.861 2.417 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.902 11.435 4.240 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.971 8.808 3.329 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.931 10.382 5.148 1.00 0.00 C ATOM 55 CZ TYR A 5 11.927 9.070 4.692 1.00 0.00 C ATOM 56 OH TYR A 5 11.934 8.041 5.592 1.00 0.00 O ATOM 0 H TYR A 5 13.066 13.648 -0.792 1.00 0.00 H new ATOM 0 HA TYR A 5 13.400 13.682 2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.171 13.133 2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.114 12.004 1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.008 9.655 1.358 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.889 12.453 4.600 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.013 7.788 2.976 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.957 10.585 6.209 1.00 0.00 H new ATOM 0 HH TYR A 5 11.900 8.402 6.502 1.00 0.00 H new ATOM 66 N PRO A 6 15.164 11.677 1.606 1.00 0.00 N ATOM 67 CA PRO A 6 16.155 10.601 1.302 1.00 0.00 C ATOM 68 C PRO A 6 16.462 10.081 -0.143 1.00 0.00 C ATOM 69 O PRO A 6 17.178 10.762 -0.879 1.00 0.00 O ATOM 70 CB PRO A 6 15.804 9.604 2.415 1.00 0.00 C ATOM 71 CG PRO A 6 15.354 10.460 3.599 1.00 0.00 C ATOM 72 CD PRO A 6 15.190 11.888 3.067 1.00 0.00 C ATOM 0 HA PRO A 6 17.175 10.984 1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.013 8.924 2.098 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.665 8.990 2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.415 10.089 4.011 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.090 10.428 4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.273 12.354 3.427 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.015 12.533 3.370 1.00 0.00 H new ATOM 80 N LEU A 7 15.929 8.924 -0.564 1.00 0.00 N ATOM 81 CA LEU A 7 16.160 8.370 -1.937 1.00 0.00 C ATOM 82 C LEU A 7 15.035 8.713 -2.983 1.00 0.00 C ATOM 83 O LEU A 7 14.461 7.832 -3.631 1.00 0.00 O ATOM 84 CB LEU A 7 16.427 6.840 -1.792 1.00 0.00 C ATOM 85 CG LEU A 7 17.762 6.403 -1.136 1.00 0.00 C ATOM 86 CD1 LEU A 7 17.747 4.891 -0.869 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.971 6.718 -2.027 1.00 0.00 C ATOM 0 H LEU A 7 15.330 8.340 0.019 1.00 0.00 H new ATOM 0 HA LEU A 7 17.032 8.862 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.611 6.410 -1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.380 6.395 -2.786 1.00 0.00 H new ATOM 0 HG LEU A 7 17.855 6.961 -0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.689 4.594 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.922 4.648 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.619 4.357 -1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.885 6.395 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.870 6.192 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.018 7.791 -2.211 1.00 0.00 H new ATOM 99 N CYS A 8 14.747 10.009 -3.189 1.00 0.00 N ATOM 100 CA CYS A 8 13.835 10.491 -4.266 1.00 0.00 C ATOM 101 C CYS A 8 14.198 11.921 -4.791 1.00 0.00 C ATOM 102 O CYS A 8 15.014 12.639 -4.203 1.00 0.00 O ATOM 103 CB CYS A 8 12.386 10.395 -3.757 1.00 0.00 C ATOM 104 SG CYS A 8 12.063 11.582 -2.454 1.00 0.00 S ATOM 0 H CYS A 8 15.135 10.761 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 8 13.955 9.849 -5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.697 10.566 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.196 9.387 -3.387 1.00 0.00 H new ATOM 109 N HIS A 9 13.558 12.362 -5.881 1.00 0.00 N ATOM 110 CA HIS A 9 13.575 13.790 -6.315 1.00 0.00 C ATOM 111 C HIS A 9 12.640 14.753 -5.489 1.00 0.00 C ATOM 112 O HIS A 9 11.607 14.292 -4.998 1.00 0.00 O ATOM 113 CB HIS A 9 13.220 13.855 -7.829 1.00 0.00 C ATOM 114 CG HIS A 9 11.784 13.532 -8.273 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.156 12.304 -8.109 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.896 14.464 -8.829 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.892 12.640 -8.529 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.653 13.889 -9.022 1.00 0.00 N ATOM 0 H HIS A 9 13.013 11.754 -6.493 1.00 0.00 H new ATOM 0 HA HIS A 9 14.583 14.158 -6.124 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.454 14.860 -8.179 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.888 13.171 -8.353 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.147 15.486 -9.072 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.091 11.918 -8.469 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.801 14.286 -9.419 1.00 0.00 H new HETATM 126 N HYP A 10 12.889 16.089 -5.400 1.00 0.00 N HETATM 127 CA HYP A 10 11.833 17.115 -5.143 1.00 0.00 C HETATM 128 C HYP A 10 10.332 16.916 -5.552 1.00 0.00 C HETATM 129 O HYP A 10 10.026 16.389 -6.626 1.00 0.00 O HETATM 130 CB HYP A 10 12.419 18.240 -6.013 1.00 0.00 C HETATM 131 CG HYP A 10 13.925 18.201 -5.807 1.00 0.00 C HETATM 132 CD HYP A 10 14.200 16.702 -5.731 1.00 0.00 C HETATM 133 OD1 HYP A 10 14.274 18.864 -4.591 1.00 0.00 O HETATM 0 HD23 HYP A 10 14.946 16.475 -4.969 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.586 16.323 -6.677 1.00 0.00 H new HETATM 0 HG HYP A 10 14.500 18.702 -6.586 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.246 18.831 -4.468 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.167 18.091 -7.063 1.00 0.00 H new HETATM 0 HB2 HYP A 10 12.012 19.208 -5.722 1.00 0.00 H new HETATM 0 HA HYP A 10 11.692 17.203 -4.066 1.00 0.00 H new ATOM 141 N CYS A 11 9.390 17.430 -4.747 1.00 0.00 N ATOM 142 CA CYS A 11 7.971 17.568 -5.174 1.00 0.00 C ATOM 143 C CYS A 11 7.727 18.779 -6.142 1.00 0.00 C ATOM 144 O CYS A 11 8.359 19.831 -6.074 1.00 0.00 O ATOM 145 CB CYS A 11 7.138 17.703 -3.887 1.00 0.00 C ATOM 146 SG CYS A 11 7.280 16.254 -2.821 1.00 0.00 S ATOM 0 H CYS A 11 9.574 17.758 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 11 7.678 16.692 -5.753 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.462 18.587 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.091 17.857 -4.149 1.00 0.00 H new HETATM 151 N NH2 A 12 6.807 18.691 -7.078 1.00 0.00 N TER 154 NH2 A 12