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+ -175:sc= 0 (180deg=-0.0367) USER MOD Single : A 9 HIS : no HD1:sc= -0.165 X(o=-0.17,f=-0.48) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -1.355 -3.681 4.672 1.00 0.00 N ATOM 25 CA ALA A 3 -0.326 -3.434 5.718 1.00 0.00 C ATOM 26 C ALA A 3 1.058 -2.903 5.242 1.00 0.00 C ATOM 27 O ALA A 3 1.619 -2.061 5.940 1.00 0.00 O ATOM 28 CB ALA A 3 -0.217 -4.737 6.493 1.00 0.00 C ATOM 0 HA ALA A 3 -0.657 -2.596 6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.526 -4.629 7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.184 -4.980 6.934 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.085 -5.538 5.818 1.00 0.00 H new ATOM 34 N GLU A 4 1.630 -3.355 4.110 1.00 0.00 N ATOM 35 CA GLU A 4 2.801 -2.658 3.495 1.00 0.00 C ATOM 36 C GLU A 4 2.457 -1.207 2.974 1.00 0.00 C ATOM 37 O GLU A 4 3.252 -0.274 3.114 1.00 0.00 O ATOM 38 CB GLU A 4 3.443 -3.573 2.457 1.00 0.00 C ATOM 39 CG GLU A 4 4.276 -4.774 3.011 1.00 0.00 C ATOM 40 CD GLU A 4 5.403 -4.434 3.990 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.515 -4.094 3.541 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.174 -4.496 5.217 1.00 0.00 O ATOM 0 H GLU A 4 1.316 -4.182 3.603 1.00 0.00 H new ATOM 0 HA GLU A 4 3.548 -2.468 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.655 -3.970 1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.093 -2.969 1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.592 -5.464 3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.709 -5.307 2.165 1.00 0.00 H new ATOM 49 N ALA A 5 1.245 -1.008 2.412 1.00 0.00 N ATOM 50 CA ALA A 5 0.670 0.350 2.171 1.00 0.00 C ATOM 51 C ALA A 5 0.565 1.187 3.488 1.00 0.00 C ATOM 52 O ALA A 5 1.082 2.300 3.489 1.00 0.00 O ATOM 53 CB ALA A 5 -0.739 0.129 1.603 1.00 0.00 C ATOM 0 H ALA A 5 0.637 -1.770 2.112 1.00 0.00 H new ATOM 0 HA ALA A 5 1.315 0.906 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.208 1.093 1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.672 -0.437 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.339 -0.427 2.324 1.00 0.00 H new ATOM 59 N ALA A 6 -0.052 0.691 4.583 1.00 0.00 N ATOM 60 CA ALA A 6 0.020 1.343 5.922 1.00 0.00 C ATOM 61 C ALA A 6 1.460 1.602 6.500 1.00 0.00 C ATOM 62 O ALA A 6 1.689 2.669 7.067 1.00 0.00 O ATOM 63 CB ALA A 6 -0.672 0.357 6.849 1.00 0.00 C ATOM 0 H ALA A 6 -0.610 -0.163 4.572 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.423 2.335 5.837 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.670 0.750 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.700 0.208 6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.143 -0.596 6.827 1.00 0.00 H new ATOM 69 N LYS A 7 2.413 0.646 6.367 1.00 0.00 N ATOM 70 CA LYS A 7 3.859 0.873 6.658 1.00 0.00 C ATOM 71 C LYS A 7 4.499 2.041 5.836 1.00 0.00 C ATOM 72 O LYS A 7 5.232 2.849 6.407 1.00 0.00 O ATOM 73 CB LYS A 7 4.562 -0.498 6.455 1.00 0.00 C ATOM 74 CG LYS A 7 6.091 -0.561 6.658 1.00 0.00 C ATOM 75 CD LYS A 7 6.554 -0.167 8.082 1.00 0.00 C ATOM 76 CE LYS A 7 8.077 -0.222 8.293 1.00 0.00 C ATOM 77 NZ LYS A 7 8.526 -1.649 8.243 1.00 0.00 N ATOM 0 H LYS A 7 2.206 -0.303 6.056 1.00 0.00 H new ATOM 0 HA LYS A 7 3.989 1.220 7.683 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.104 -1.213 7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.344 -0.839 5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.434 -1.573 6.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.571 0.099 5.935 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.206 0.843 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.075 -0.830 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.585 0.359 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.340 0.222 9.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.540 -1.702 8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.987 -2.207 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.363 -2.031 7.289 1.00 0.00 H new ATOM 91 N ALA A 8 4.236 2.132 4.523 1.00 0.00 N ATOM 92 CA ALA A 8 4.535 3.335 3.713 1.00 0.00 C ATOM 93 C ALA A 8 3.785 4.638 4.167 1.00 0.00 C ATOM 94 O ALA A 8 4.392 5.701 4.182 1.00 0.00 O ATOM 95 CB ALA A 8 4.126 2.998 2.294 1.00 0.00 C ATOM 0 H ALA A 8 3.810 1.376 3.988 1.00 0.00 H new ATOM 0 HA ALA A 8 5.595 3.564 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.324 3.852 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.697 2.138 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.062 2.762 2.268 1.00 0.00 H new ATOM 101 N HIS A 9 2.484 4.564 4.520 1.00 0.00 N ATOM 102 CA HIS A 9 1.718 5.679 5.166 1.00 0.00 C ATOM 103 C HIS A 9 2.315 6.201 6.539 1.00 0.00 C ATOM 104 O HIS A 9 2.515 7.412 6.674 1.00 0.00 O ATOM 105 CB HIS A 9 0.240 5.189 5.117 1.00 0.00 C ATOM 106 CG HIS A 9 -0.450 4.841 3.764 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.428 3.837 3.667 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.148 5.321 2.498 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.736 3.827 2.289 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.001 4.751 1.627 1.00 0.00 N ATOM 0 H HIS A 9 1.921 3.727 4.368 1.00 0.00 H new ATOM 0 HA HIS A 9 1.798 6.630 4.640 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.179 4.299 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.366 5.958 5.595 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.633 6.027 2.255 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.459 3.172 1.826 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.080 4.977 0.636 1.00 0.00 H new ATOM 118 N ALA A 10 2.640 5.335 7.520 1.00 0.00 N ATOM 119 CA ALA A 10 3.485 5.700 8.685 1.00 0.00 C ATOM 120 C ALA A 10 4.926 6.226 8.343 1.00 0.00 C ATOM 121 O ALA A 10 5.305 7.302 8.814 1.00 0.00 O ATOM 122 CB ALA A 10 3.538 4.387 9.496 1.00 0.00 C ATOM 0 H ALA A 10 2.327 4.364 7.531 1.00 0.00 H new ATOM 0 HA ALA A 10 3.058 6.550 9.218 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.142 4.536 10.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.528 4.097 9.785 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.981 3.600 8.886 1.00 0.00 H new ATOM 128 N LYS A 11 5.688 5.509 7.481 1.00 0.00 N ATOM 129 CA LYS A 11 6.994 6.026 6.936 1.00 0.00 C ATOM 130 C LYS A 11 6.934 7.470 6.327 1.00 0.00 C ATOM 131 O LYS A 11 7.801 8.306 6.582 1.00 0.00 O ATOM 132 CB LYS A 11 7.554 4.948 5.960 1.00 0.00 C ATOM 133 CG LYS A 11 8.917 5.219 5.268 1.00 0.00 C ATOM 134 CD LYS A 11 10.106 5.430 6.238 1.00 0.00 C ATOM 135 CE LYS A 11 10.725 6.838 6.123 1.00 0.00 C ATOM 136 NZ LYS A 11 11.590 7.069 7.312 1.00 0.00 N ATOM 0 H LYS A 11 5.435 4.580 7.144 1.00 0.00 H new ATOM 0 HA LYS A 11 7.687 6.171 7.765 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.642 4.013 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.811 4.788 5.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.147 4.381 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.819 6.103 4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.768 5.269 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.873 4.683 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.309 6.922 5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.941 7.594 6.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.017 8.015 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.016 7.002 8.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.342 6.351 7.339 1.00 0.00 H new