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+ 157:sc= 0.189 (180deg=-0.33!) USER MOD Single : A 9 HIS : no HD1:sc= -0.343 K(o=-0.34,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= 0.163 (180deg=-0.0479) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -0.270 -4.033 3.293 1.00 0.00 N ATOM 25 CA ALA A 3 0.479 -3.780 4.559 1.00 0.00 C ATOM 26 C ALA A 3 1.880 -3.108 4.366 1.00 0.00 C ATOM 27 O ALA A 3 2.289 -2.317 5.214 1.00 0.00 O ATOM 28 CB ALA A 3 0.532 -5.097 5.313 1.00 0.00 C ATOM 0 HA ALA A 3 -0.050 -3.029 5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.073 -4.959 6.249 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.482 -5.435 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.043 -5.844 4.706 1.00 0.00 H new ATOM 34 N GLU A 4 2.614 -3.402 3.277 1.00 0.00 N ATOM 35 CA GLU A 4 3.785 -2.575 2.860 1.00 0.00 C ATOM 36 C GLU A 4 3.387 -1.092 2.479 1.00 0.00 C ATOM 37 O GLU A 4 4.081 -0.141 2.845 1.00 0.00 O ATOM 38 CB GLU A 4 4.517 -3.285 1.723 1.00 0.00 C ATOM 39 CG GLU A 4 5.456 -4.466 2.113 1.00 0.00 C ATOM 40 CD GLU A 4 6.634 -4.106 3.003 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.508 -3.322 2.589 1.00 0.00 O ATOM 42 OE2 GLU A 4 6.695 -4.576 4.156 1.00 0.00 O ATOM 0 H GLU A 4 2.427 -4.198 2.667 1.00 0.00 H new ATOM 0 HA GLU A 4 4.457 -2.477 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.771 -3.662 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.110 -2.544 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.861 -5.227 2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.840 -4.918 1.198 1.00 0.00 H new ATOM 49 N ALA A 5 2.255 -0.896 1.764 1.00 0.00 N ATOM 50 CA ALA A 5 1.623 0.449 1.600 1.00 0.00 C ATOM 51 C ALA A 5 1.281 1.129 2.964 1.00 0.00 C ATOM 52 O ALA A 5 1.683 2.272 3.129 1.00 0.00 O ATOM 53 CB ALA A 5 0.328 0.260 0.798 1.00 0.00 C ATOM 0 H ALA A 5 1.755 -1.647 1.289 1.00 0.00 H new ATOM 0 HA ALA A 5 2.332 1.100 1.090 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.159 1.225 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.563 -0.170 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.341 -0.410 1.339 1.00 0.00 H new ATOM 59 N ALA A 6 0.589 0.473 3.918 1.00 0.00 N ATOM 60 CA ALA A 6 0.430 0.978 5.314 1.00 0.00 C ATOM 61 C ALA A 6 1.755 1.282 6.111 1.00 0.00 C ATOM 62 O ALA A 6 1.831 2.306 6.795 1.00 0.00 O ATOM 63 CB ALA A 6 -0.292 -0.161 6.016 1.00 0.00 C ATOM 0 H ALA A 6 0.123 -0.419 3.752 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.079 1.941 5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.462 0.104 7.059 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.249 -0.342 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.317 -1.064 5.966 1.00 0.00 H new ATOM 69 N LYS A 7 2.785 0.405 6.015 1.00 0.00 N ATOM 70 CA LYS A 7 4.163 0.682 6.525 1.00 0.00 C ATOM 71 C LYS A 7 4.812 1.965 5.894 1.00 0.00 C ATOM 72 O LYS A 7 5.340 2.796 6.634 1.00 0.00 O ATOM 73 CB LYS A 7 4.883 -0.675 6.297 1.00 0.00 C ATOM 74 CG LYS A 7 6.349 -0.847 6.748 1.00 0.00 C ATOM 75 CD LYS A 7 6.704 -2.359 6.782 1.00 0.00 C ATOM 76 CE LYS A 7 8.190 -2.717 6.598 1.00 0.00 C ATOM 77 NZ LYS A 7 8.508 -2.723 5.142 1.00 0.00 N ATOM 0 H LYS A 7 2.690 -0.514 5.584 1.00 0.00 H new ATOM 0 HA LYS A 7 4.216 0.968 7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.295 -1.444 6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.843 -0.890 5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.015 -0.321 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.492 -0.406 7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.370 -2.767 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.132 -2.862 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.819 -1.995 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.399 -3.694 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.529 -2.574 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.236 -3.639 4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.982 -1.961 4.669 1.00 0.00 H new ATOM 91 N ALA A 8 4.730 2.157 4.563 1.00 0.00 N ATOM 92 CA ALA A 8 5.030 3.454 3.902 1.00 0.00 C ATOM 93 C ALA A 8 4.126 4.657 4.355 1.00 0.00 C ATOM 94 O ALA A 8 4.633 5.755 4.550 1.00 0.00 O ATOM 95 CB ALA A 8 4.817 3.246 2.414 1.00 0.00 C ATOM 0 H ALA A 8 4.455 1.422 3.912 1.00 0.00 H new ATOM 0 HA ALA A 8 6.049 3.725 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.026 4.175 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.488 2.465 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.784 2.949 2.232 1.00 0.00 H new ATOM 101 N HIS A 9 2.796 4.469 4.514 1.00 0.00 N ATOM 102 CA HIS A 9 1.882 5.474 5.139 1.00 0.00 C ATOM 103 C HIS A 9 2.323 5.963 6.578 1.00 0.00 C ATOM 104 O HIS A 9 2.511 7.174 6.744 1.00 0.00 O ATOM 105 CB HIS A 9 0.455 4.875 4.960 1.00 0.00 C ATOM 106 CG HIS A 9 -0.133 4.548 3.559 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.039 3.490 3.376 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.173 5.118 2.332 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.332 3.555 2.003 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.655 4.573 1.419 1.00 0.00 N ATOM 0 H HIS A 9 2.318 3.619 4.215 1.00 0.00 H new ATOM 0 HA HIS A 9 1.916 6.447 4.649 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.429 3.950 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.238 5.567 5.438 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.934 5.861 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.004 2.886 1.485 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.755 4.876 0.450 1.00 0.00 H new ATOM 118 N ALA A 10 2.546 5.073 7.571 1.00 0.00 N ATOM 119 CA ALA A 10 3.257 5.410 8.832 1.00 0.00 C ATOM 120 C ALA A 10 4.675 6.081 8.686 1.00 0.00 C ATOM 121 O ALA A 10 4.933 7.123 9.297 1.00 0.00 O ATOM 122 CB ALA A 10 3.346 4.030 9.529 1.00 0.00 C ATOM 0 H ALA A 10 2.240 4.101 7.524 1.00 0.00 H new ATOM 0 HA ALA A 10 2.721 6.184 9.381 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.857 4.138 10.486 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.341 3.641 9.696 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.902 3.338 8.897 1.00 0.00 H new ATOM 128 N LYS A 11 5.562 5.508 7.842 1.00 0.00 N ATOM 129 CA LYS A 11 6.907 6.112 7.545 1.00 0.00 C ATOM 130 C LYS A 11 6.851 7.581 6.995 1.00 0.00 C ATOM 131 O LYS A 11 7.596 8.455 7.450 1.00 0.00 O ATOM 132 CB LYS A 11 7.698 5.120 6.636 1.00 0.00 C ATOM 133 CG LYS A 11 9.245 5.109 6.758 1.00 0.00 C ATOM 134 CD LYS A 11 10.063 5.924 5.722 1.00 0.00 C ATOM 135 CE LYS A 11 10.095 7.462 5.843 1.00 0.00 C ATOM 136 NZ LYS A 11 10.556 7.896 7.196 1.00 0.00 N ATOM 0 H LYS A 11 5.384 4.632 7.350 1.00 0.00 H new ATOM 0 HA LYS A 11 7.447 6.241 8.483 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.338 4.113 6.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.445 5.340 5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.504 5.476 7.751 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.577 4.072 6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.093 5.569 5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.679 5.679 4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.758 7.874 5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.100 7.864 5.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.250 8.664 7.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.742 8.234 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.997 7.092 7.687 1.00 0.00 H new