USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=-0.36) USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 0 (180deg=-0.682) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.064 -3.458 4.279 1.00 0.00 N ATOM 25 CA ALA A 3 0.008 -3.328 5.306 1.00 0.00 C ATOM 26 C ALA A 3 1.380 -2.751 4.830 1.00 0.00 C ATOM 27 O ALA A 3 1.973 -1.948 5.554 1.00 0.00 O ATOM 28 CB ALA A 3 0.127 -4.723 5.907 1.00 0.00 C ATOM 0 HA ALA A 3 -0.278 -2.564 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.898 -4.723 6.678 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.827 -5.012 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.395 -5.434 5.126 1.00 0.00 H new ATOM 34 N GLU A 4 1.926 -3.149 3.668 1.00 0.00 N ATOM 35 CA GLU A 4 3.061 -2.419 3.022 1.00 0.00 C ATOM 36 C GLU A 4 2.703 -0.918 2.679 1.00 0.00 C ATOM 37 O GLU A 4 3.469 0.005 2.960 1.00 0.00 O ATOM 38 CB GLU A 4 3.462 -3.193 1.769 1.00 0.00 C ATOM 39 CG GLU A 4 4.224 -4.526 1.992 1.00 0.00 C ATOM 40 CD GLU A 4 4.684 -5.179 0.709 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.752 -4.795 0.191 1.00 0.00 O ATOM 42 OE2 GLU A 4 3.986 -6.090 0.222 1.00 0.00 O ATOM 0 H GLU A 4 1.610 -3.968 3.148 1.00 0.00 H new ATOM 0 HA GLU A 4 3.895 -2.367 3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.559 -3.408 1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.083 -2.544 1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.091 -4.338 2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.578 -5.219 2.532 1.00 0.00 H new ATOM 49 N ALA A 5 1.497 -0.701 2.114 1.00 0.00 N ATOM 50 CA ALA A 5 0.866 0.646 1.997 1.00 0.00 C ATOM 51 C ALA A 5 0.761 1.410 3.355 1.00 0.00 C ATOM 52 O ALA A 5 1.157 2.569 3.396 1.00 0.00 O ATOM 53 CB ALA A 5 -0.543 0.369 1.481 1.00 0.00 C ATOM 0 H ALA A 5 0.926 -1.451 1.723 1.00 0.00 H new ATOM 0 HA ALA A 5 1.470 1.280 1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.080 1.311 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.485 -0.136 0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.072 -0.266 2.192 1.00 0.00 H new ATOM 59 N ALA A 6 0.254 0.807 4.450 1.00 0.00 N ATOM 60 CA ALA A 6 0.351 1.396 5.810 1.00 0.00 C ATOM 61 C ALA A 6 1.803 1.678 6.331 1.00 0.00 C ATOM 62 O ALA A 6 2.006 2.741 6.923 1.00 0.00 O ATOM 63 CB ALA A 6 -0.260 0.351 6.720 1.00 0.00 C ATOM 0 H ALA A 6 -0.229 -0.091 4.423 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.140 2.369 5.791 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.230 0.704 7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.295 0.173 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.305 -0.578 6.638 1.00 0.00 H new ATOM 69 N LYS A 7 2.795 0.767 6.129 1.00 0.00 N ATOM 70 CA LYS A 7 4.228 1.095 6.387 1.00 0.00 C ATOM 71 C LYS A 7 4.790 2.271 5.502 1.00 0.00 C ATOM 72 O LYS A 7 5.626 3.024 5.987 1.00 0.00 O ATOM 73 CB LYS A 7 5.090 -0.202 6.404 1.00 0.00 C ATOM 74 CG LYS A 7 5.760 -0.504 7.782 1.00 0.00 C ATOM 75 CD LYS A 7 6.842 0.525 8.221 1.00 0.00 C ATOM 76 CE LYS A 7 6.755 1.007 9.693 1.00 0.00 C ATOM 77 NZ LYS A 7 7.668 2.198 9.814 1.00 0.00 N ATOM 0 H LYS A 7 2.635 -0.183 5.795 1.00 0.00 H new ATOM 0 HA LYS A 7 4.297 1.519 7.389 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.461 -1.047 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.867 -0.119 5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.984 -0.543 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.216 -1.493 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.825 0.082 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.775 1.396 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.731 1.277 9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.059 0.215 10.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.642 2.557 10.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.640 1.916 9.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.353 2.944 9.162 1.00 0.00 H new ATOM 91 N ALA A 8 4.333 2.455 4.251 1.00 0.00 N ATOM 92 CA ALA A 8 4.555 3.684 3.441 1.00 0.00 C ATOM 93 C ALA A 8 3.842 4.978 4.005 1.00 0.00 C ATOM 94 O ALA A 8 4.455 6.047 4.062 1.00 0.00 O ATOM 95 CB ALA A 8 4.013 3.398 2.050 1.00 0.00 C ATOM 0 H ALA A 8 3.789 1.747 3.759 1.00 0.00 H new ATOM 0 HA ALA A 8 5.623 3.902 3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.154 4.274 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.545 2.550 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.950 3.164 2.115 1.00 0.00 H new ATOM 101 N HIS A 9 2.545 4.877 4.391 1.00 0.00 N ATOM 102 CA HIS A 9 1.800 5.941 5.147 1.00 0.00 C ATOM 103 C HIS A 9 2.526 6.371 6.485 1.00 0.00 C ATOM 104 O HIS A 9 2.895 7.547 6.618 1.00 0.00 O ATOM 105 CB HIS A 9 0.332 5.414 5.204 1.00 0.00 C ATOM 106 CG HIS A 9 -0.462 5.111 3.901 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.351 4.026 3.817 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.267 5.655 2.641 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.702 4.022 2.450 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.081 5.016 1.782 1.00 0.00 N ATOM 0 H HIS A 9 1.975 4.055 4.190 1.00 0.00 H new ATOM 0 HA HIS A 9 1.782 6.920 4.667 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.345 4.495 5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.248 6.144 5.768 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.418 6.452 2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.380 3.314 1.997 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.207 5.244 0.796 1.00 0.00 H new ATOM 118 N ALA A 10 2.835 5.427 7.407 1.00 0.00 N ATOM 119 CA ALA A 10 3.796 5.669 8.505 1.00 0.00 C ATOM 120 C ALA A 10 5.180 6.219 8.032 1.00 0.00 C ATOM 121 O ALA A 10 5.497 7.314 8.459 1.00 0.00 O ATOM 122 CB ALA A 10 3.911 4.334 9.259 1.00 0.00 C ATOM 0 H ALA A 10 2.431 4.491 7.410 1.00 0.00 H new ATOM 0 HA ALA A 10 3.432 6.465 9.154 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.610 4.443 10.088 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.932 4.049 9.645 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.272 3.562 8.579 1.00 0.00 H new ATOM 128 N LYS A 11 5.913 5.589 7.084 1.00 0.00 N ATOM 129 CA LYS A 11 7.172 6.169 6.464 1.00 0.00 C ATOM 130 C LYS A 11 7.149 7.705 6.148 1.00 0.00 C ATOM 131 O LYS A 11 8.139 8.411 6.360 1.00 0.00 O ATOM 132 CB LYS A 11 7.580 5.358 5.195 1.00 0.00 C ATOM 133 CG LYS A 11 8.947 5.707 4.529 1.00 0.00 C ATOM 134 CD LYS A 11 8.967 5.825 2.975 1.00 0.00 C ATOM 135 CE LYS A 11 8.059 6.864 2.258 1.00 0.00 C ATOM 136 NZ LYS A 11 8.175 8.215 2.883 1.00 0.00 N ATOM 0 H LYS A 11 5.668 4.670 6.716 1.00 0.00 H new ATOM 0 HA LYS A 11 7.924 6.069 7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.595 4.301 5.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.798 5.487 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.295 6.652 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.670 4.945 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.995 6.036 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.715 4.844 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.334 6.924 1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.022 6.531 2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.163 8.943 2.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.376 8.368 3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.067 8.277 3.413 1.00 0.00 H new