USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 55 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 Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0375 (180deg=-0.26) USER MOD Single : A 11 HIS : no HD1:sc= -1.48 K(o=-1.5,f=0.28) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.229 3.054 0.899 1.00 0.00 N ATOM 41 CA CYS A 4 -2.977 2.056 0.158 1.00 0.00 C ATOM 42 C CYS A 4 -2.267 0.706 0.213 1.00 0.00 C ATOM 43 O CYS A 4 -1.072 0.616 -0.062 1.00 0.00 O ATOM 44 CB CYS A 4 -3.139 2.513 -1.294 1.00 0.00 C ATOM 45 SG CYS A 4 -3.986 4.117 -1.482 1.00 0.00 S ATOM 0 HA CYS A 4 -3.962 1.941 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.153 2.579 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.697 1.754 -1.842 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.072 4.417 -2.744 1.00 0.00 H new ATOM 50 N CYS A 5 -2.999 -0.340 0.571 1.00 0.00 N ATOM 51 CA CYS A 5 -2.426 -1.680 0.660 1.00 0.00 C ATOM 52 C CYS A 5 -3.090 -2.603 -0.358 1.00 0.00 C ATOM 53 O CYS A 5 -3.446 -3.737 -0.048 1.00 0.00 O ATOM 54 CB CYS A 5 -2.601 -2.238 2.077 1.00 0.00 C ATOM 55 SG CYS A 5 -2.111 -1.083 3.401 1.00 0.00 S ATOM 0 H CYS A 5 -3.991 -0.289 0.805 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.360 -1.622 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.646 -2.515 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.013 -3.151 2.171 1.00 0.00 H new ATOM 60 N GLY A 6 -3.272 -2.079 -1.568 1.00 0.00 N ATOM 61 CA GLY A 6 -3.921 -2.822 -2.646 1.00 0.00 C ATOM 62 C GLY A 6 -3.327 -4.199 -2.921 1.00 0.00 C ATOM 63 O GLY A 6 -3.892 -5.213 -2.513 1.00 0.00 O ATOM 0 H GLY A 6 -2.977 -1.138 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.977 -2.939 -2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.868 -2.230 -3.560 1.00 0.00 H new ATOM 67 N TYR A 7 -2.205 -4.240 -3.634 1.00 0.00 N ATOM 68 CA TYR A 7 -1.556 -5.506 -3.986 1.00 0.00 C ATOM 69 C TYR A 7 -0.803 -6.117 -2.803 1.00 0.00 C ATOM 70 O TYR A 7 0.346 -6.533 -2.944 1.00 0.00 O ATOM 71 CB TYR A 7 -0.597 -5.308 -5.169 1.00 0.00 C ATOM 72 CG TYR A 7 -1.286 -5.049 -6.493 1.00 0.00 C ATOM 73 CD1 TYR A 7 -2.149 -3.971 -6.662 1.00 0.00 C ATOM 74 CD2 TYR A 7 -1.072 -5.889 -7.579 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.777 -3.740 -7.870 1.00 0.00 C ATOM 76 CE2 TYR A 7 -1.696 -5.664 -8.792 1.00 0.00 C ATOM 77 CZ TYR A 7 -2.547 -4.589 -8.932 1.00 0.00 C ATOM 78 OH TYR A 7 -3.171 -4.362 -10.136 1.00 0.00 O ATOM 0 H TYR A 7 -1.723 -3.411 -3.981 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.346 -6.201 -4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.066 -4.472 -4.948 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.030 -6.195 -5.266 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.331 -3.303 -5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.406 -6.733 -7.474 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.445 -2.899 -7.982 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.518 -6.327 -9.626 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.901 -5.050 -10.779 1.00 0.00 H new ATOM 88 N LYS A 8 -1.465 -6.173 -1.648 1.00 0.00 N ATOM 89 CA LYS A 8 -0.884 -6.739 -0.428 1.00 0.00 C ATOM 90 C LYS A 8 0.417 -6.036 -0.055 1.00 0.00 C ATOM 91 O LYS A 8 1.346 -6.650 0.467 1.00 0.00 O ATOM 92 CB LYS A 8 -0.652 -8.247 -0.588 1.00 0.00 C ATOM 93 CG LYS A 8 -1.919 -9.024 -0.901 1.00 0.00 C ATOM 94 CD LYS A 8 -1.647 -10.513 -1.029 1.00 0.00 C ATOM 95 CE LYS A 8 -2.912 -11.279 -1.383 1.00 0.00 C ATOM 96 NZ LYS A 8 -3.985 -11.082 -0.369 1.00 0.00 N ATOM 0 H LYS A 8 -2.418 -5.828 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.595 -6.580 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.073 -8.413 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.212 -8.638 0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.654 -8.855 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.354 -8.652 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.891 -10.682 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.240 -10.892 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.272 -10.954 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.682 -12.341 -1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.748 -11.770 -0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.592 -11.221 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.365 -10.117 -0.449 1.00 0.00 H new ATOM 110 N LEU A 9 0.462 -4.741 -0.317 1.00 0.00 N ATOM 111 CA LEU A 9 1.628 -3.934 -0.009 1.00 0.00 C ATOM 112 C LEU A 9 1.181 -2.537 0.377 1.00 0.00 C ATOM 113 O LEU A 9 0.603 -1.813 -0.435 1.00 0.00 O ATOM 114 CB LEU A 9 2.574 -3.871 -1.212 1.00 0.00 C ATOM 115 CG LEU A 9 3.848 -3.049 -1.000 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.715 -3.669 0.086 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.625 -2.929 -2.302 1.00 0.00 C ATOM 0 H LEU A 9 -0.304 -4.223 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 9 2.166 -4.389 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.858 -4.888 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.030 -3.455 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 9 3.561 -2.049 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.615 -3.069 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.158 -3.701 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.994 -4.682 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.528 -2.342 -2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.899 -3.923 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.006 -2.436 -3.051 1.00 0.00 H new ATOM 129 N CYS A 10 1.432 -2.171 1.620 1.00 0.00 N ATOM 130 CA CYS A 10 1.038 -0.867 2.119 1.00 0.00 C ATOM 131 C CYS A 10 2.015 0.214 1.686 1.00 0.00 C ATOM 132 O CYS A 10 3.219 0.119 1.921 1.00 0.00 O ATOM 133 CB CYS A 10 0.908 -0.899 3.640 1.00 0.00 C ATOM 134 SG CYS A 10 -0.466 -1.937 4.234 1.00 0.00 S ATOM 0 H CYS A 10 1.908 -2.760 2.304 1.00 0.00 H new ATOM 0 HA CYS A 10 0.067 -0.623 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.841 -1.266 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.768 0.118 4.006 1.00 0.00 H new ATOM 139 N HIS A 11 1.473 1.237 1.050 1.00 0.00 N ATOM 140 CA HIS A 11 2.242 2.372 0.565 1.00 0.00 C ATOM 141 C HIS A 11 1.278 3.458 0.113 1.00 0.00 C ATOM 142 O HIS A 11 0.195 3.150 -0.377 1.00 0.00 O ATOM 143 CB HIS A 11 3.202 1.972 -0.579 1.00 0.00 C ATOM 144 CG HIS A 11 2.562 1.339 -1.790 1.00 0.00 C ATOM 145 ND1 HIS A 11 3.282 1.008 -2.920 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.283 0.964 -2.044 1.00 0.00 C ATOM 147 CE1 HIS A 11 2.477 0.463 -3.813 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.259 0.425 -3.306 1.00 0.00 N ATOM 0 H HIS A 11 0.475 1.305 0.853 1.00 0.00 H new ATOM 0 HA HIS A 11 2.866 2.747 1.376 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.741 2.862 -0.902 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.942 1.278 -0.180 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.440 1.070 -1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.766 0.109 -4.792 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.433 0.055 -3.776 1.00 0.00 H new