USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -178:sc= 0 (180deg=-0.00393) USER MOD Single : A 9 HIS : no HE2:sc= 0.265 K(o=0.26,f=-1.2) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.583 8.310 4.091 1.00 0.00 N ATOM 2 CA VAL A 1 8.497 8.612 2.946 1.00 0.00 C ATOM 3 C VAL A 1 9.287 9.953 3.126 1.00 0.00 C ATOM 4 O VAL A 1 8.827 10.897 3.780 1.00 0.00 O ATOM 5 CB VAL A 1 7.767 8.539 1.558 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.324 7.114 1.174 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.573 9.506 1.378 1.00 0.00 C ATOM 0 H1 VAL A 1 7.115 7.395 3.930 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.133 8.266 4.972 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.864 9.058 4.168 1.00 0.00 H new ATOM 0 HA VAL A 1 9.244 7.818 2.951 1.00 0.00 H new ATOM 0 HB VAL A 1 8.549 8.872 0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.827 7.136 0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.197 6.464 1.119 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.634 6.732 1.927 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.143 9.372 0.385 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.816 9.294 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.918 10.534 1.488 1.00 0.00 H new ATOM 18 N CYS A 2 10.469 10.053 2.492 1.00 0.00 N ATOM 19 CA CYS A 2 11.277 11.301 2.454 1.00 0.00 C ATOM 20 C CYS A 2 11.552 11.753 0.977 1.00 0.00 C ATOM 21 O CYS A 2 10.677 12.402 0.394 1.00 0.00 O ATOM 22 CB CYS A 2 12.471 11.097 3.406 1.00 0.00 C ATOM 23 SG CYS A 2 13.061 12.710 3.926 1.00 0.00 S ATOM 0 H CYS A 2 10.897 9.275 1.990 1.00 0.00 H new ATOM 0 HA CYS A 2 10.755 12.178 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.170 10.506 4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.266 10.546 2.904 1.00 0.00 H new ATOM 28 N CYS A 3 12.690 11.402 0.350 1.00 0.00 N ATOM 29 CA CYS A 3 12.896 11.552 -1.117 1.00 0.00 C ATOM 30 C CYS A 3 13.002 10.151 -1.798 1.00 0.00 C ATOM 31 O CYS A 3 13.860 9.325 -1.466 1.00 0.00 O ATOM 32 CB CYS A 3 14.148 12.411 -1.351 1.00 0.00 C ATOM 33 SG CYS A 3 14.407 12.623 -3.124 1.00 0.00 S ATOM 0 H CYS A 3 13.495 11.007 0.837 1.00 0.00 H new ATOM 0 HA CYS A 3 12.043 12.055 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.031 13.382 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.019 11.935 -0.900 1.00 0.00 H new ATOM 38 N GLY A 4 12.094 9.860 -2.742 1.00 0.00 N ATOM 39 CA GLY A 4 11.976 8.505 -3.349 1.00 0.00 C ATOM 40 C GLY A 4 11.294 7.448 -2.453 1.00 0.00 C ATOM 41 O GLY A 4 10.117 7.136 -2.634 1.00 0.00 O ATOM 0 H GLY A 4 11.426 10.538 -3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.415 8.587 -4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.974 8.151 -3.608 1.00 0.00 H new ATOM 45 N TYR A 5 12.055 6.903 -1.501 1.00 0.00 N ATOM 46 CA TYR A 5 11.563 5.902 -0.513 1.00 0.00 C ATOM 47 C TYR A 5 11.733 6.480 0.942 1.00 0.00 C ATOM 48 O TYR A 5 11.163 7.529 1.253 1.00 0.00 O ATOM 49 CB TYR A 5 12.269 4.569 -0.938 1.00 0.00 C ATOM 50 CG TYR A 5 12.068 3.324 -0.062 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.788 2.828 0.209 1.00 0.00 C ATOM 52 CD2 TYR A 5 13.183 2.686 0.497 1.00 0.00 C ATOM 53 CE1 TYR A 5 10.629 1.717 1.033 1.00 0.00 C ATOM 54 CE2 TYR A 5 13.018 1.573 1.314 1.00 0.00 C ATOM 55 CZ TYR A 5 11.742 1.086 1.577 1.00 0.00 C ATOM 56 OH TYR A 5 11.578 -0.021 2.365 1.00 0.00 O ATOM 0 H TYR A 5 13.041 7.137 -1.381 1.00 0.00 H new ATOM 0 HA TYR A 5 10.497 5.676 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.935 4.323 -1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.340 4.764 -0.996 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.922 3.308 -0.222 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.175 3.060 0.292 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.639 1.345 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.881 1.087 1.744 1.00 0.00 H new ATOM 0 HH TYR A 5 12.454 -0.342 2.665 1.00 0.00 H new ATOM 66 N LYS A 6 12.492 5.828 1.831 1.00 0.00 N ATOM 67 CA LYS A 6 12.751 6.307 3.228 1.00 0.00 C ATOM 68 C LYS A 6 13.882 7.388 3.396 1.00 0.00 C ATOM 69 O LYS A 6 13.895 8.121 4.387 1.00 0.00 O ATOM 70 CB LYS A 6 13.081 5.046 4.078 1.00 0.00 C ATOM 71 CG LYS A 6 11.907 4.068 4.325 1.00 0.00 C ATOM 72 CD LYS A 6 12.386 2.743 4.942 1.00 0.00 C ATOM 73 CE LYS A 6 11.215 1.798 5.241 1.00 0.00 C ATOM 74 NZ LYS A 6 11.734 0.484 5.660 1.00 0.00 N ATOM 0 H LYS A 6 12.955 4.945 1.616 1.00 0.00 H new ATOM 0 HA LYS A 6 11.854 6.831 3.558 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.885 4.500 3.585 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.464 5.374 5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.179 4.535 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.397 3.867 3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.082 2.255 4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.933 2.947 5.863 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.586 2.219 6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.589 1.687 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.939 -0.155 5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.316 0.082 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.314 0.597 6.516 1.00 0.00 H new ATOM 87 N LEU A 7 14.855 7.458 2.476 1.00 0.00 N ATOM 88 CA LEU A 7 16.100 8.257 2.621 1.00 0.00 C ATOM 89 C LEU A 7 15.896 9.780 2.307 1.00 0.00 C ATOM 90 O LEU A 7 15.379 10.145 1.247 1.00 0.00 O ATOM 91 CB LEU A 7 17.158 7.637 1.665 1.00 0.00 C ATOM 92 CG LEU A 7 17.781 6.260 2.021 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.878 5.058 1.689 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.108 6.086 1.271 1.00 0.00 C ATOM 0 H LEU A 7 14.806 6.955 1.590 1.00 0.00 H new ATOM 0 HA LEU A 7 16.427 8.217 3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.698 7.545 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.975 8.353 1.570 1.00 0.00 H new ATOM 0 HG LEU A 7 17.923 6.268 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.385 4.134 1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.944 5.141 2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.665 5.047 0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.544 5.119 1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.928 6.135 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.796 6.880 1.560 1.00 0.00 H new ATOM 106 N CYS A 8 16.325 10.678 3.212 1.00 0.00 N ATOM 107 CA CYS A 8 16.223 12.147 2.993 1.00 0.00 C ATOM 108 C CYS A 8 17.378 12.764 2.132 1.00 0.00 C ATOM 109 O CYS A 8 18.277 13.450 2.636 1.00 0.00 O ATOM 110 CB CYS A 8 16.128 12.799 4.389 1.00 0.00 C ATOM 111 SG CYS A 8 14.566 12.462 5.205 1.00 0.00 S ATOM 0 H CYS A 8 16.747 10.420 4.104 1.00 0.00 H new ATOM 0 HA CYS A 8 15.335 12.351 2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.945 12.435 5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.257 13.877 4.292 1.00 0.00 H new ATOM 116 N HIS A 9 17.300 12.589 0.808 1.00 0.00 N ATOM 117 CA HIS A 9 18.229 13.246 -0.160 1.00 0.00 C ATOM 118 C HIS A 9 17.903 14.782 -0.358 1.00 0.00 C ATOM 119 O HIS A 9 16.741 15.173 -0.176 1.00 0.00 O ATOM 120 CB HIS A 9 18.223 12.516 -1.540 1.00 0.00 C ATOM 121 CG HIS A 9 18.031 11.003 -1.638 1.00 0.00 C ATOM 122 ND1 HIS A 9 16.960 10.453 -2.326 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.784 10.005 -1.003 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.136 9.141 -1.986 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.244 8.766 -1.279 1.00 0.00 N ATOM 0 H HIS A 9 16.600 11.994 0.364 1.00 0.00 H new ATOM 0 HA HIS A 9 19.226 13.170 0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.437 12.975 -2.139 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.171 12.748 -2.026 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.252 10.896 -2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.656 10.180 -0.390 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.402 8.403 -2.275 1.00 0.00 H new HETATM 133 N HYP A 10 18.840 15.685 -0.766 1.00 0.00 N HETATM 134 CA HYP A 10 18.509 17.113 -1.048 1.00 0.00 C HETATM 135 C HYP A 10 17.789 17.336 -2.428 1.00 0.00 C HETATM 136 O HYP A 10 18.391 17.776 -3.410 1.00 0.00 O HETATM 137 CB HYP A 10 19.910 17.745 -0.916 1.00 0.00 C HETATM 138 CG HYP A 10 20.872 16.678 -1.429 1.00 0.00 C HETATM 139 CD HYP A 10 20.282 15.376 -0.895 1.00 0.00 C HETATM 140 OD1 HYP A 10 22.188 16.902 -0.945 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.721 15.098 0.063 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.456 14.545 -1.579 1.00 0.00 H new HETATM 0 HG HYP A 10 20.968 16.674 -2.515 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.785 16.204 -1.286 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.987 18.661 -1.502 1.00 0.00 H new HETATM 0 HB2 HYP A 10 20.128 18.009 0.119 1.00 0.00 H new HETATM 0 HA HYP A 10 17.769 17.559 -0.384 1.00 0.00 H new ATOM 148 N CYS A 11 16.492 17.005 -2.508 1.00 0.00 N ATOM 149 CA CYS A 11 15.796 16.820 -3.806 1.00 0.00 C ATOM 150 C CYS A 11 15.126 18.107 -4.358 1.00 0.00 C ATOM 151 O CYS A 11 14.061 18.568 -3.945 1.00 0.00 O ATOM 152 CB CYS A 11 14.808 15.659 -3.597 1.00 0.00 C ATOM 153 SG CYS A 11 15.701 14.107 -3.463 1.00 0.00 S ATOM 154 OXT CYS A 11 15.837 18.667 -5.380 1.00 0.00 O ATOM 0 H CYS A 11 15.897 16.858 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 11 16.518 16.582 -4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.221 15.829 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.107 15.613 -4.430 1.00 0.00 H new TER 160 CYS A 11