USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 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+ 168:sc= 1.21 (180deg=0.851) USER MOD Single : A 9 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.35) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 0.751 (180deg=0.576) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.194 -3.567 4.641 1.00 0.00 N ATOM 25 CA ALA A 3 -0.058 -3.404 5.591 1.00 0.00 C ATOM 26 C ALA A 3 1.294 -2.883 5.010 1.00 0.00 C ATOM 27 O ALA A 3 1.964 -2.094 5.678 1.00 0.00 O ATOM 28 CB ALA A 3 0.087 -4.753 6.279 1.00 0.00 C ATOM 0 HA ALA A 3 -0.302 -2.591 6.275 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.907 -4.710 6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.838 -4.997 6.801 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.296 -5.521 5.534 1.00 0.00 H new ATOM 34 N GLU A 4 1.724 -3.304 3.809 1.00 0.00 N ATOM 35 CA GLU A 4 2.850 -2.637 3.087 1.00 0.00 C ATOM 36 C GLU A 4 2.599 -1.109 2.782 1.00 0.00 C ATOM 37 O GLU A 4 3.466 -0.261 3.022 1.00 0.00 O ATOM 38 CB GLU A 4 3.131 -3.429 1.804 1.00 0.00 C ATOM 39 CG GLU A 4 3.909 -4.770 1.937 1.00 0.00 C ATOM 40 CD GLU A 4 5.363 -4.606 2.323 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.162 -4.178 1.465 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.705 -4.798 3.505 1.00 0.00 O ATOM 0 H GLU A 4 1.320 -4.097 3.310 1.00 0.00 H new ATOM 0 HA GLU A 4 3.722 -2.644 3.741 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.175 -3.642 1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.690 -2.783 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.414 -5.392 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.854 -5.305 0.989 1.00 0.00 H new ATOM 49 N ALA A 5 1.382 -0.796 2.302 1.00 0.00 N ATOM 50 CA ALA A 5 0.864 0.597 2.212 1.00 0.00 C ATOM 51 C ALA A 5 0.826 1.340 3.577 1.00 0.00 C ATOM 52 O ALA A 5 1.287 2.475 3.629 1.00 0.00 O ATOM 53 CB ALA A 5 -0.558 0.446 1.661 1.00 0.00 C ATOM 0 H ALA A 5 0.723 -1.497 1.963 1.00 0.00 H new ATOM 0 HA ALA A 5 1.520 1.200 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.016 1.430 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.520 -0.036 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.150 -0.163 2.344 1.00 0.00 H new ATOM 59 N ALA A 6 0.286 0.756 4.665 1.00 0.00 N ATOM 60 CA ALA A 6 0.446 1.315 6.034 1.00 0.00 C ATOM 61 C ALA A 6 1.922 1.538 6.524 1.00 0.00 C ATOM 62 O ALA A 6 2.165 2.559 7.164 1.00 0.00 O ATOM 63 CB ALA A 6 -0.166 0.274 6.945 1.00 0.00 C ATOM 0 H ALA A 6 -0.265 -0.102 4.629 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.012 2.304 6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.091 0.607 7.980 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.215 0.134 6.684 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.366 -0.670 6.828 1.00 0.00 H new ATOM 69 N LYS A 7 2.877 0.613 6.247 1.00 0.00 N ATOM 70 CA LYS A 7 4.340 0.866 6.466 1.00 0.00 C ATOM 71 C LYS A 7 4.890 2.144 5.738 1.00 0.00 C ATOM 72 O LYS A 7 5.582 2.958 6.353 1.00 0.00 O ATOM 73 CB LYS A 7 5.034 -0.479 6.095 1.00 0.00 C ATOM 74 CG LYS A 7 6.578 -0.506 5.906 1.00 0.00 C ATOM 75 CD LYS A 7 6.999 -0.456 4.414 1.00 0.00 C ATOM 76 CE LYS A 7 6.740 -1.782 3.660 1.00 0.00 C ATOM 77 NZ LYS A 7 6.411 -1.553 2.226 1.00 0.00 N ATOM 0 H LYS A 7 2.670 -0.313 5.873 1.00 0.00 H new ATOM 0 HA LYS A 7 4.559 1.132 7.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.785 -1.202 6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.583 -0.837 5.169 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.019 0.340 6.432 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.980 -1.410 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.456 0.348 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.059 -0.211 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.622 -2.419 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.920 -2.317 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.445 -2.457 1.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.457 -1.147 2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.102 -0.895 1.812 1.00 0.00 H new ATOM 91 N ALA A 8 4.566 2.325 4.451 1.00 0.00 N ATOM 92 CA ALA A 8 4.782 3.604 3.727 1.00 0.00 C ATOM 93 C ALA A 8 4.029 4.858 4.310 1.00 0.00 C ATOM 94 O ALA A 8 4.630 5.925 4.461 1.00 0.00 O ATOM 95 CB ALA A 8 4.295 3.346 2.316 1.00 0.00 C ATOM 0 H ALA A 8 4.147 1.595 3.875 1.00 0.00 H new ATOM 0 HA ALA A 8 5.837 3.866 3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.422 4.248 1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.872 2.533 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.240 3.072 2.340 1.00 0.00 H new ATOM 101 N HIS A 9 2.724 4.726 4.636 1.00 0.00 N ATOM 102 CA HIS A 9 1.937 5.764 5.367 1.00 0.00 C ATOM 103 C HIS A 9 2.553 6.204 6.751 1.00 0.00 C ATOM 104 O HIS A 9 2.785 7.405 6.924 1.00 0.00 O ATOM 105 CB HIS A 9 0.471 5.237 5.335 1.00 0.00 C ATOM 106 CG HIS A 9 -0.278 4.990 3.992 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.250 3.982 3.872 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.024 5.550 2.746 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.585 4.040 2.501 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.878 5.001 1.864 1.00 0.00 N ATOM 0 H HIS A 9 2.178 3.897 4.402 1.00 0.00 H new ATOM 0 HA HIS A 9 1.967 6.744 4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.462 4.293 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.131 5.942 5.908 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.727 6.294 2.525 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.312 3.400 2.023 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.976 5.264 0.883 1.00 0.00 H new ATOM 118 N ALA A 10 2.875 5.281 7.682 1.00 0.00 N ATOM 119 CA ALA A 10 3.738 5.564 8.851 1.00 0.00 C ATOM 120 C ALA A 10 5.130 6.197 8.524 1.00 0.00 C ATOM 121 O ALA A 10 5.437 7.249 9.077 1.00 0.00 O ATOM 122 CB ALA A 10 3.890 4.179 9.521 1.00 0.00 C ATOM 0 H ALA A 10 2.544 4.317 7.645 1.00 0.00 H new ATOM 0 HA ALA A 10 3.284 6.327 9.483 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.517 4.271 10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.908 3.804 9.809 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.352 3.484 8.820 1.00 0.00 H new ATOM 128 N LYS A 11 5.925 5.636 7.584 1.00 0.00 N ATOM 129 CA LYS A 11 7.233 6.259 7.168 1.00 0.00 C ATOM 130 C LYS A 11 7.168 7.792 6.801 1.00 0.00 C ATOM 131 O LYS A 11 7.978 8.608 7.272 1.00 0.00 O ATOM 132 CB LYS A 11 7.849 5.366 6.051 1.00 0.00 C ATOM 133 CG LYS A 11 9.258 5.768 5.546 1.00 0.00 C ATOM 134 CD LYS A 11 10.394 5.561 6.582 1.00 0.00 C ATOM 135 CE LYS A 11 11.382 6.739 6.706 1.00 0.00 C ATOM 136 NZ LYS A 11 10.783 7.818 7.541 1.00 0.00 N ATOM 0 H LYS A 11 5.702 4.768 7.098 1.00 0.00 H new ATOM 0 HA LYS A 11 7.893 6.278 8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.898 4.342 6.421 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.168 5.366 5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.489 5.189 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.239 6.817 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.946 5.377 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.952 4.664 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.315 6.397 7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.626 7.126 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.295 8.708 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.783 7.942 7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.852 7.558 8.546 1.00 0.00 H new