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+ -174:sc= 0.658 (180deg=0.498) USER MOD Single : A 9 HIS : no HD1:sc= -0.278 K(o=-0.28,f=-0.97) USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= 1.17 (180deg=0.289) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.366 -3.520 3.967 1.00 0.00 N ATOM 25 CA ALA A 3 -0.430 -3.314 5.113 1.00 0.00 C ATOM 26 C ALA A 3 1.045 -2.910 4.755 1.00 0.00 C ATOM 27 O ALA A 3 1.695 -2.185 5.507 1.00 0.00 O ATOM 28 CB ALA A 3 -0.507 -4.580 5.955 1.00 0.00 C ATOM 0 HA ALA A 3 -0.755 -2.430 5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.160 -4.488 6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.530 -4.723 6.304 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.206 -5.437 5.352 1.00 0.00 H new ATOM 34 N GLU A 4 1.568 -3.374 3.614 1.00 0.00 N ATOM 35 CA GLU A 4 2.837 -2.840 3.010 1.00 0.00 C ATOM 36 C GLU A 4 2.731 -1.322 2.601 1.00 0.00 C ATOM 37 O GLU A 4 3.589 -0.496 2.926 1.00 0.00 O ATOM 38 CB GLU A 4 3.159 -3.784 1.849 1.00 0.00 C ATOM 39 CG GLU A 4 4.542 -3.625 1.155 1.00 0.00 C ATOM 40 CD GLU A 4 5.779 -3.919 1.984 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.714 -4.651 2.996 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.855 -3.377 1.657 1.00 0.00 O ATOM 0 H GLU A 4 1.142 -4.125 3.071 1.00 0.00 H new ATOM 0 HA GLU A 4 3.656 -2.830 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.083 -4.807 2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.386 -3.660 1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.558 -4.279 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.618 -2.602 0.788 1.00 0.00 H new ATOM 49 N ALA A 5 1.618 -0.959 1.927 1.00 0.00 N ATOM 50 CA ALA A 5 1.209 0.462 1.734 1.00 0.00 C ATOM 51 C ALA A 5 1.064 1.233 3.086 1.00 0.00 C ATOM 52 O ALA A 5 1.630 2.312 3.171 1.00 0.00 O ATOM 53 CB ALA A 5 -0.151 0.418 1.026 1.00 0.00 C ATOM 0 H ALA A 5 0.979 -1.631 1.502 1.00 0.00 H new ATOM 0 HA ALA A 5 1.970 0.989 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.506 1.435 0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.047 -0.095 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.868 -0.117 1.649 1.00 0.00 H new ATOM 59 N ALA A 6 0.366 0.713 4.119 1.00 0.00 N ATOM 60 CA ALA A 6 0.389 1.293 5.492 1.00 0.00 C ATOM 61 C ALA A 6 1.795 1.450 6.174 1.00 0.00 C ATOM 62 O ALA A 6 2.022 2.476 6.820 1.00 0.00 O ATOM 63 CB ALA A 6 -0.421 0.326 6.334 1.00 0.00 C ATOM 0 H ALA A 6 -0.226 -0.113 4.033 1.00 0.00 H new ATOM 0 HA ALA A 6 0.009 2.312 5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.454 0.680 7.364 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.435 0.261 5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.043 -0.660 6.304 1.00 0.00 H new ATOM 69 N LYS A 7 2.726 0.469 6.038 1.00 0.00 N ATOM 70 CA LYS A 7 4.156 0.669 6.456 1.00 0.00 C ATOM 71 C LYS A 7 4.855 1.890 5.740 1.00 0.00 C ATOM 72 O LYS A 7 5.486 2.720 6.401 1.00 0.00 O ATOM 73 CB LYS A 7 4.843 -0.706 6.231 1.00 0.00 C ATOM 74 CG LYS A 7 6.318 -0.826 6.695 1.00 0.00 C ATOM 75 CD LYS A 7 6.995 -2.126 6.200 1.00 0.00 C ATOM 76 CE LYS A 7 7.392 -2.067 4.711 1.00 0.00 C ATOM 77 NZ LYS A 7 7.831 -3.400 4.228 1.00 0.00 N ATOM 0 H LYS A 7 2.527 -0.454 5.651 1.00 0.00 H new ATOM 0 HA LYS A 7 4.235 0.961 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.260 -1.468 6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.800 -0.939 5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.881 0.033 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.356 -0.793 7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.884 -2.318 6.800 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.317 -2.965 6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.545 -1.721 4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.195 -1.343 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.189 -3.316 3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.586 -3.761 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.026 -4.058 4.245 1.00 0.00 H new ATOM 91 N ALA A 8 4.714 2.016 4.407 1.00 0.00 N ATOM 92 CA ALA A 8 5.067 3.253 3.668 1.00 0.00 C ATOM 93 C ALA A 8 4.303 4.551 4.108 1.00 0.00 C ATOM 94 O ALA A 8 4.928 5.603 4.185 1.00 0.00 O ATOM 95 CB ALA A 8 4.739 2.994 2.211 1.00 0.00 C ATOM 0 H ALA A 8 4.355 1.271 3.811 1.00 0.00 H new ATOM 0 HA ALA A 8 6.119 3.451 3.872 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.981 3.878 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.323 2.146 1.852 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.677 2.771 2.111 1.00 0.00 H new ATOM 101 N HIS A 9 2.980 4.484 4.376 1.00 0.00 N ATOM 102 CA HIS A 9 2.187 5.587 5.007 1.00 0.00 C ATOM 103 C HIS A 9 2.776 6.057 6.381 1.00 0.00 C ATOM 104 O HIS A 9 3.212 7.206 6.427 1.00 0.00 O ATOM 105 CB HIS A 9 0.709 5.118 4.960 1.00 0.00 C ATOM 106 CG HIS A 9 0.026 4.776 3.614 1.00 0.00 C ATOM 107 ND1 HIS A 9 -0.995 3.817 3.527 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.315 5.286 2.364 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.339 3.879 2.165 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.591 4.791 1.508 1.00 0.00 N ATOM 0 H HIS A 9 2.419 3.660 4.162 1.00 0.00 H new ATOM 0 HA HIS A 9 2.248 6.530 4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.635 4.232 5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.111 5.897 5.433 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.123 5.960 2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.105 3.274 1.703 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.697 5.058 0.529 1.00 0.00 H new ATOM 118 N ALA A 10 2.923 5.214 7.432 1.00 0.00 N ATOM 119 CA ALA A 10 3.747 5.543 8.625 1.00 0.00 C ATOM 120 C ALA A 10 5.172 6.153 8.353 1.00 0.00 C ATOM 121 O ALA A 10 5.492 7.234 8.862 1.00 0.00 O ATOM 122 CB ALA A 10 3.824 4.183 9.363 1.00 0.00 C ATOM 0 H ALA A 10 2.480 4.296 7.479 1.00 0.00 H new ATOM 0 HA ALA A 10 3.290 6.353 9.193 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.414 4.296 10.273 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.818 3.852 9.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.294 3.443 8.715 1.00 0.00 H new ATOM 128 N LYS A 11 5.988 5.494 7.497 1.00 0.00 N ATOM 129 CA LYS A 11 7.345 6.022 7.136 1.00 0.00 C ATOM 130 C LYS A 11 7.348 7.435 6.441 1.00 0.00 C ATOM 131 O LYS A 11 8.170 8.295 6.787 1.00 0.00 O ATOM 132 CB LYS A 11 8.106 4.906 6.357 1.00 0.00 C ATOM 133 CG LYS A 11 9.646 4.909 6.528 1.00 0.00 C ATOM 134 CD LYS A 11 10.408 5.988 5.714 1.00 0.00 C ATOM 135 CE LYS A 11 11.485 6.759 6.504 1.00 0.00 C ATOM 136 NZ LYS A 11 10.852 7.673 7.491 1.00 0.00 N ATOM 0 H LYS A 11 5.746 4.612 7.046 1.00 0.00 H new ATOM 0 HA LYS A 11 7.889 6.245 8.054 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.724 3.937 6.678 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.875 5.005 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.876 5.046 7.585 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.027 3.928 6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.881 5.509 4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.685 6.703 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.140 6.056 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.108 7.331 5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.382 8.567 7.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.870 7.864 7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.861 7.228 8.431 1.00 0.00 H new