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+ -175:sc= 1.09 (180deg=0.703) USER MOD Single : A 9 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.46) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= 1.15 (180deg=0.988) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -0.914 -3.538 3.167 1.00 0.00 N ATOM 25 CA ALA A 3 -0.010 -3.538 4.358 1.00 0.00 C ATOM 26 C ALA A 3 1.412 -2.927 4.106 1.00 0.00 C ATOM 27 O ALA A 3 1.913 -2.171 4.939 1.00 0.00 O ATOM 28 CB ALA A 3 0.021 -4.985 4.835 1.00 0.00 C ATOM 0 HA ALA A 3 -0.395 -2.869 5.128 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.666 -5.066 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.988 -5.303 5.098 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.407 -5.622 4.039 1.00 0.00 H new ATOM 34 N GLU A 4 2.083 -3.246 2.987 1.00 0.00 N ATOM 35 CA GLU A 4 3.287 -2.472 2.520 1.00 0.00 C ATOM 36 C GLU A 4 2.947 -0.958 2.198 1.00 0.00 C ATOM 37 O GLU A 4 3.704 -0.036 2.512 1.00 0.00 O ATOM 38 CB GLU A 4 3.871 -3.243 1.338 1.00 0.00 C ATOM 39 CG GLU A 4 5.314 -2.868 0.891 1.00 0.00 C ATOM 40 CD GLU A 4 6.459 -3.215 1.831 1.00 0.00 C ATOM 41 OE1 GLU A 4 6.355 -4.149 2.654 1.00 0.00 O ATOM 42 OE2 GLU A 4 7.501 -2.529 1.781 1.00 0.00 O ATOM 0 H GLU A 4 1.829 -4.026 2.380 1.00 0.00 H new ATOM 0 HA GLU A 4 4.035 -2.397 3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.859 -4.304 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.207 -3.108 0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.506 -3.355 -0.065 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.341 -1.793 0.712 1.00 0.00 H new ATOM 49 N ALA A 5 1.757 -0.714 1.605 1.00 0.00 N ATOM 50 CA ALA A 5 1.145 0.644 1.518 1.00 0.00 C ATOM 51 C ALA A 5 0.921 1.298 2.922 1.00 0.00 C ATOM 52 O ALA A 5 1.321 2.445 3.070 1.00 0.00 O ATOM 53 CB ALA A 5 -0.217 0.450 0.837 1.00 0.00 C ATOM 0 H ALA A 5 1.191 -1.445 1.173 1.00 0.00 H new ATOM 0 HA ALA A 5 1.811 1.309 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.718 1.414 0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.070 0.020 -0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.831 -0.221 1.437 1.00 0.00 H new ATOM 59 N ALA A 6 0.316 0.623 3.925 1.00 0.00 N ATOM 60 CA ALA A 6 0.287 1.102 5.338 1.00 0.00 C ATOM 61 C ALA A 6 1.683 1.380 6.011 1.00 0.00 C ATOM 62 O ALA A 6 1.815 2.386 6.712 1.00 0.00 O ATOM 63 CB ALA A 6 -0.382 -0.025 6.107 1.00 0.00 C ATOM 0 H ALA A 6 -0.165 -0.265 3.786 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.220 2.067 5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.446 0.242 7.162 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.385 -0.189 5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.204 -0.937 5.999 1.00 0.00 H new ATOM 69 N LYS A 7 2.706 0.512 5.802 1.00 0.00 N ATOM 70 CA LYS A 7 4.129 0.810 6.187 1.00 0.00 C ATOM 71 C LYS A 7 4.690 2.151 5.562 1.00 0.00 C ATOM 72 O LYS A 7 5.256 2.983 6.278 1.00 0.00 O ATOM 73 CB LYS A 7 4.848 -0.502 5.764 1.00 0.00 C ATOM 74 CG LYS A 7 6.366 -0.683 6.003 1.00 0.00 C ATOM 75 CD LYS A 7 6.828 -1.881 5.139 1.00 0.00 C ATOM 76 CE LYS A 7 8.296 -2.311 5.271 1.00 0.00 C ATOM 77 NZ LYS A 7 8.546 -3.294 4.179 1.00 0.00 N ATOM 0 H LYS A 7 2.582 -0.403 5.369 1.00 0.00 H new ATOM 0 HA LYS A 7 4.277 1.033 7.244 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.343 -1.323 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.673 -0.634 4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.909 0.221 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.570 -0.869 7.058 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.201 -2.738 5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.639 -1.637 4.094 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.962 -1.453 5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.483 -2.759 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.506 -3.682 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.852 -4.066 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.454 -2.820 3.258 1.00 0.00 H new ATOM 91 N ALA A 8 4.480 2.377 4.249 1.00 0.00 N ATOM 92 CA ALA A 8 4.686 3.699 3.598 1.00 0.00 C ATOM 93 C ALA A 8 3.791 4.868 4.162 1.00 0.00 C ATOM 94 O ALA A 8 4.271 5.982 4.342 1.00 0.00 O ATOM 95 CB ALA A 8 4.360 3.498 2.131 1.00 0.00 C ATOM 0 H ALA A 8 4.163 1.652 3.605 1.00 0.00 H new ATOM 0 HA ALA A 8 5.713 4.011 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.493 4.439 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.026 2.744 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.327 3.166 2.030 1.00 0.00 H new ATOM 101 N HIS A 9 2.487 4.631 4.431 1.00 0.00 N ATOM 102 CA HIS A 9 1.601 5.589 5.167 1.00 0.00 C ATOM 103 C HIS A 9 2.124 6.034 6.589 1.00 0.00 C ATOM 104 O HIS A 9 2.148 7.242 6.847 1.00 0.00 O ATOM 105 CB HIS A 9 0.173 4.980 5.058 1.00 0.00 C ATOM 106 CG HIS A 9 -0.500 4.710 3.680 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.418 3.666 3.495 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.226 5.311 2.462 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.710 3.748 2.117 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.026 4.759 1.527 1.00 0.00 N ATOM 0 H HIS A 9 2.011 3.774 4.149 1.00 0.00 H new ATOM 0 HA HIS A 9 1.594 6.582 4.717 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.194 4.029 5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.495 5.640 5.611 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.504 6.089 2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.391 3.090 1.599 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.103 5.050 0.552 1.00 0.00 H new ATOM 118 N ALA A 10 2.574 5.122 7.476 1.00 0.00 N ATOM 119 CA ALA A 10 3.378 5.480 8.671 1.00 0.00 C ATOM 120 C ALA A 10 4.709 6.267 8.370 1.00 0.00 C ATOM 121 O ALA A 10 4.921 7.344 8.939 1.00 0.00 O ATOM 122 CB ALA A 10 3.638 4.098 9.320 1.00 0.00 C ATOM 0 H ALA A 10 2.394 4.122 7.388 1.00 0.00 H new ATOM 0 HA ALA A 10 2.853 6.186 9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.231 4.227 10.225 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.687 3.630 9.573 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.179 3.463 8.619 1.00 0.00 H new ATOM 128 N LYS A 11 5.559 5.784 7.433 1.00 0.00 N ATOM 129 CA LYS A 11 6.752 6.569 6.953 1.00 0.00 C ATOM 130 C LYS A 11 6.467 8.065 6.553 1.00 0.00 C ATOM 131 O LYS A 11 7.149 8.982 7.038 1.00 0.00 O ATOM 132 CB LYS A 11 7.495 5.767 5.849 1.00 0.00 C ATOM 133 CG LYS A 11 8.794 6.394 5.265 1.00 0.00 C ATOM 134 CD LYS A 11 10.100 6.308 6.099 1.00 0.00 C ATOM 135 CE LYS A 11 10.206 7.042 7.456 1.00 0.00 C ATOM 136 NZ LYS A 11 9.936 8.503 7.372 1.00 0.00 N ATOM 0 H LYS A 11 5.455 4.870 6.992 1.00 0.00 H new ATOM 0 HA LYS A 11 7.411 6.685 7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.746 4.787 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.800 5.602 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.985 5.922 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.594 7.448 5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.295 5.252 6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.910 6.675 5.469 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.504 6.592 8.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.205 6.890 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.251 8.965 8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.452 8.906 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.916 8.661 7.245 1.00 0.00 H new