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+ -170:sc= 1.03 (180deg=0.472) USER MOD Single : A 9 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.21) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -2.013 -2.903 4.629 1.00 0.00 N ATOM 25 CA ALA A 3 -0.855 -2.986 5.561 1.00 0.00 C ATOM 26 C ALA A 3 0.554 -2.644 4.976 1.00 0.00 C ATOM 27 O ALA A 3 1.333 -1.967 5.651 1.00 0.00 O ATOM 28 CB ALA A 3 -0.926 -4.395 6.137 1.00 0.00 C ATOM 0 HA ALA A 3 -0.948 -2.201 6.312 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.105 -4.543 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.875 -4.528 6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.849 -5.123 5.329 1.00 0.00 H new ATOM 34 N GLU A 4 0.924 -3.096 3.763 1.00 0.00 N ATOM 35 CA GLU A 4 2.124 -2.556 3.051 1.00 0.00 C ATOM 36 C GLU A 4 2.006 -1.011 2.738 1.00 0.00 C ATOM 37 O GLU A 4 2.945 -0.234 2.936 1.00 0.00 O ATOM 38 CB GLU A 4 2.357 -3.388 1.792 1.00 0.00 C ATOM 39 CG GLU A 4 2.883 -4.845 1.965 1.00 0.00 C ATOM 40 CD GLU A 4 4.201 -5.012 2.705 1.00 0.00 C ATOM 41 OE1 GLU A 4 5.207 -4.365 2.345 1.00 0.00 O ATOM 42 OE2 GLU A 4 4.249 -5.772 3.694 1.00 0.00 O ATOM 0 H GLU A 4 0.425 -3.824 3.252 1.00 0.00 H new ATOM 0 HA GLU A 4 2.991 -2.642 3.706 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.416 -3.436 1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.065 -2.850 1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.122 -5.421 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.990 -5.288 0.975 1.00 0.00 H new ATOM 49 N ALA A 5 0.814 -0.570 2.282 1.00 0.00 N ATOM 50 CA ALA A 5 0.441 0.873 2.235 1.00 0.00 C ATOM 51 C ALA A 5 0.554 1.586 3.619 1.00 0.00 C ATOM 52 O ALA A 5 1.160 2.648 3.641 1.00 0.00 O ATOM 53 CB ALA A 5 -1.021 0.906 1.782 1.00 0.00 C ATOM 0 H ALA A 5 0.084 -1.193 1.937 1.00 0.00 H new ATOM 0 HA ALA A 5 1.121 1.399 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.361 1.940 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.108 0.441 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.636 0.360 2.498 1.00 0.00 H new ATOM 59 N ALA A 6 0.026 1.045 4.736 1.00 0.00 N ATOM 60 CA ALA A 6 0.303 1.562 6.105 1.00 0.00 C ATOM 61 C ALA A 6 1.814 1.631 6.534 1.00 0.00 C ATOM 62 O ALA A 6 2.200 2.618 7.161 1.00 0.00 O ATOM 63 CB ALA A 6 -0.381 0.586 7.045 1.00 0.00 C ATOM 0 H ALA A 6 -0.602 0.241 4.722 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.050 2.593 6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.221 0.901 8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.450 0.566 6.833 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.036 -0.411 6.901 1.00 0.00 H new ATOM 69 N LYS A 7 2.658 0.616 6.211 1.00 0.00 N ATOM 70 CA LYS A 7 4.147 0.714 6.373 1.00 0.00 C ATOM 71 C LYS A 7 4.789 1.928 5.602 1.00 0.00 C ATOM 72 O LYS A 7 5.579 2.682 6.175 1.00 0.00 O ATOM 73 CB LYS A 7 4.685 -0.682 5.946 1.00 0.00 C ATOM 74 CG LYS A 7 6.200 -0.949 6.133 1.00 0.00 C ATOM 75 CD LYS A 7 6.712 -2.140 5.287 1.00 0.00 C ATOM 76 CE LYS A 7 6.147 -3.516 5.695 1.00 0.00 C ATOM 77 NZ LYS A 7 6.553 -4.535 4.692 1.00 0.00 N ATOM 0 H LYS A 7 2.342 -0.279 5.838 1.00 0.00 H new ATOM 0 HA LYS A 7 4.428 0.940 7.401 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.138 -1.440 6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.444 -0.828 4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.758 -0.052 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.402 -1.145 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.464 -1.957 4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.799 -2.175 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.516 -3.794 6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.060 -3.469 5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.038 -5.421 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.330 -4.190 3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.576 -4.708 4.767 1.00 0.00 H new ATOM 91 N ALA A 8 4.425 2.134 4.323 1.00 0.00 N ATOM 92 CA ALA A 8 4.723 3.383 3.581 1.00 0.00 C ATOM 93 C ALA A 8 4.081 4.689 4.176 1.00 0.00 C ATOM 94 O ALA A 8 4.722 5.732 4.157 1.00 0.00 O ATOM 95 CB ALA A 8 4.167 3.171 2.186 1.00 0.00 C ATOM 0 H ALA A 8 3.916 1.443 3.771 1.00 0.00 H new ATOM 0 HA ALA A 8 5.799 3.550 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.353 4.059 1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.654 2.311 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.094 2.991 2.246 1.00 0.00 H new ATOM 101 N HIS A 9 2.821 4.653 4.665 1.00 0.00 N ATOM 102 CA HIS A 9 2.191 5.758 5.451 1.00 0.00 C ATOM 103 C HIS A 9 2.986 6.144 6.748 1.00 0.00 C ATOM 104 O HIS A 9 3.365 7.311 6.828 1.00 0.00 O ATOM 105 CB HIS A 9 0.689 5.377 5.581 1.00 0.00 C ATOM 106 CG HIS A 9 -0.203 5.201 4.321 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.314 4.346 4.302 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.008 5.721 3.057 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.762 4.455 2.965 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.984 5.305 2.252 1.00 0.00 N ATOM 0 H HIS A 9 2.202 3.854 4.529 1.00 0.00 H new ATOM 0 HA HIS A 9 2.241 6.724 4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.644 4.441 6.138 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.219 6.140 6.201 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.832 6.355 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.615 3.928 2.564 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.126 5.579 1.280 1.00 0.00 H new ATOM 118 N ALA A 10 3.306 5.235 7.693 1.00 0.00 N ATOM 119 CA ALA A 10 4.316 5.482 8.754 1.00 0.00 C ATOM 120 C ALA A 10 5.711 6.025 8.269 1.00 0.00 C ATOM 121 O ALA A 10 6.178 7.060 8.759 1.00 0.00 O ATOM 122 CB ALA A 10 4.433 4.093 9.429 1.00 0.00 C ATOM 0 H ALA A 10 2.876 4.312 7.746 1.00 0.00 H new ATOM 0 HA ALA A 10 3.999 6.290 9.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.159 4.143 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.462 3.799 9.828 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.761 3.358 8.694 1.00 0.00 H new ATOM 128 N LYS A 11 6.339 5.361 7.273 1.00 0.00 N ATOM 129 CA LYS A 11 7.651 5.830 6.719 1.00 0.00 C ATOM 130 C LYS A 11 7.648 7.248 6.046 1.00 0.00 C ATOM 131 O LYS A 11 8.586 8.034 6.210 1.00 0.00 O ATOM 132 CB LYS A 11 8.256 4.712 5.822 1.00 0.00 C ATOM 133 CG LYS A 11 9.778 4.856 5.539 1.00 0.00 C ATOM 134 CD LYS A 11 10.674 4.702 6.796 1.00 0.00 C ATOM 135 CE LYS A 11 12.104 5.225 6.584 1.00 0.00 C ATOM 136 NZ LYS A 11 12.744 5.404 7.918 1.00 0.00 N ATOM 0 H LYS A 11 5.976 4.514 6.836 1.00 0.00 H new ATOM 0 HA LYS A 11 8.306 6.002 7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.079 3.748 6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.723 4.700 4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.072 4.108 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.963 5.833 5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.217 5.237 7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.716 3.650 7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.678 4.523 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.085 6.171 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.714 5.758 7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.195 6.088 8.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.770 4.491 8.416 1.00 0.00 H new