USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.310 5.504 10.674 1.00 0.00 N ATOM 36 CA LYS A 3 0.174 5.733 9.316 1.00 0.00 C ATOM 37 C LYS A 3 0.723 4.457 8.695 1.00 0.00 C ATOM 38 O LYS A 3 1.319 4.497 7.618 1.00 0.00 O ATOM 39 CB LYS A 3 1.244 6.825 9.306 1.00 0.00 C ATOM 40 CG LYS A 3 2.468 6.485 10.142 1.00 0.00 C ATOM 41 CD LYS A 3 2.905 7.662 11.000 1.00 0.00 C ATOM 42 CE LYS A 3 4.256 7.407 11.648 1.00 0.00 C ATOM 43 NZ LYS A 3 4.117 6.910 13.045 1.00 0.00 N ATOM 0 HA LYS A 3 -0.675 6.060 8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.556 7.007 8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.808 7.753 9.676 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.247 5.630 10.781 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.286 6.189 9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.959 8.561 10.386 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.159 7.847 11.773 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.810 6.678 11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.839 8.328 11.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.061 6.748 13.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.610 7.616 13.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.583 6.018 13.044 1.00 0.00 H new ATOM 57 N VAL A 4 0.478 3.310 9.335 1.00 0.00 N ATOM 58 CA VAL A 4 0.915 2.038 8.771 1.00 0.00 C ATOM 59 C VAL A 4 0.351 1.910 7.363 1.00 0.00 C ATOM 60 O VAL A 4 0.843 1.142 6.537 1.00 0.00 O ATOM 61 CB VAL A 4 0.453 0.841 9.624 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.024 -0.458 9.077 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.850 1.036 11.079 1.00 0.00 C ATOM 0 H VAL A 4 -0.011 3.239 10.227 1.00 0.00 H new ATOM 0 HA VAL A 4 2.005 2.025 8.754 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.634 0.782 9.574 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.686 -1.292 9.693 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.683 -0.602 8.052 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.113 -0.412 9.094 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.515 0.180 11.665 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.934 1.124 11.152 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.386 1.944 11.464 1.00 0.00 H new ATOM 73 N SER A 5 -0.677 2.719 7.107 1.00 0.00 N ATOM 74 CA SER A 5 -1.340 2.789 5.819 1.00 0.00 C ATOM 75 C SER A 5 -0.331 2.750 4.684 1.00 0.00 C ATOM 76 O SER A 5 -0.606 2.228 3.605 1.00 0.00 O ATOM 77 CB SER A 5 -2.144 4.087 5.754 1.00 0.00 C ATOM 78 OG SER A 5 -3.092 4.056 4.702 1.00 0.00 O ATOM 0 H SER A 5 -1.073 3.350 7.803 1.00 0.00 H new ATOM 0 HA SER A 5 -2.000 1.929 5.710 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.656 4.247 6.703 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.467 4.929 5.611 1.00 0.00 H new ATOM 0 HG SER A 5 -3.592 4.899 4.687 1.00 0.00 H new ATOM 84 N LYS A 6 0.839 3.303 4.949 1.00 0.00 N ATOM 85 CA LYS A 6 1.913 3.335 3.967 1.00 0.00 C ATOM 86 C LYS A 6 2.280 1.921 3.548 1.00 0.00 C ATOM 87 O LYS A 6 2.361 1.617 2.357 1.00 0.00 O ATOM 88 CB LYS A 6 3.139 4.055 4.532 1.00 0.00 C ATOM 89 CG LYS A 6 4.147 4.462 3.469 1.00 0.00 C ATOM 90 CD LYS A 6 5.185 5.424 4.024 1.00 0.00 C ATOM 91 CE LYS A 6 6.543 5.212 3.374 1.00 0.00 C ATOM 92 NZ LYS A 6 7.266 6.497 3.167 1.00 0.00 N ATOM 0 H LYS A 6 1.072 3.739 5.841 1.00 0.00 H new ATOM 0 HA LYS A 6 1.566 3.884 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.812 4.944 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.630 3.406 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.644 3.574 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.627 4.929 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.857 6.450 3.858 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.271 5.287 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.146 4.553 3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.412 4.710 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.187 6.309 2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.703 7.117 2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.414 6.964 4.084 1.00 0.00 H new ATOM 106 N ARG A 7 2.481 1.048 4.531 1.00 0.00 N ATOM 107 CA ARG A 7 2.811 -0.339 4.244 1.00 0.00 C ATOM 108 C ARG A 7 1.654 -0.992 3.506 1.00 0.00 C ATOM 109 O ARG A 7 1.854 -1.776 2.578 1.00 0.00 O ATOM 110 CB ARG A 7 3.116 -1.105 5.530 1.00 0.00 C ATOM 111 CG ARG A 7 4.340 -0.590 6.270 1.00 0.00 C ATOM 112 CD ARG A 7 5.075 -1.714 6.983 1.00 0.00 C ATOM 113 NE ARG A 7 6.015 -1.208 7.980 1.00 0.00 N ATOM 114 CZ ARG A 7 7.157 -0.594 7.678 1.00 0.00 C ATOM 115 NH1 ARG A 7 7.504 -0.410 6.411 1.00 0.00 N ATOM 116 NH2 ARG A 7 7.954 -0.164 8.646 1.00 0.00 N ATOM 0 H ARG A 7 2.421 1.276 5.523 1.00 0.00 H new ATOM 0 HA ARG A 7 3.703 -0.365 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.251 -1.047 6.191 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.264 -2.158 5.289 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.014 -0.103 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.037 0.165 6.995 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.352 -2.370 7.467 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.613 -2.317 6.251 1.00 0.00 H new ATOM 0 HE ARG A 7 5.783 -1.332 8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.895 -0.740 5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.380 0.061 6.185 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.692 -0.304 9.622 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.829 0.306 8.415 1.00 0.00 H new ATOM 130 N LEU A 8 0.439 -0.636 3.910 1.00 0.00 N ATOM 131 CA LEU A 8 -0.756 -1.160 3.270 1.00 0.00 C ATOM 132 C LEU A 8 -0.805 -0.677 1.831 1.00 0.00 C ATOM 133 O LEU A 8 -1.095 -1.444 0.913 1.00 0.00 O ATOM 134 CB LEU A 8 -2.010 -0.706 4.020 1.00 0.00 C ATOM 135 CG LEU A 8 -2.490 -1.653 5.120 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.086 -2.915 4.516 1.00 0.00 C ATOM 137 CD2 LEU A 8 -1.348 -1.999 6.064 1.00 0.00 C ATOM 0 H LEU A 8 0.259 0.012 4.677 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.723 -2.249 3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.815 0.271 4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.817 -0.574 3.299 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.267 -1.147 5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.422 -3.577 5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.933 -2.650 3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.331 -3.424 3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.709 -2.674 6.840 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.548 -2.484 5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.968 -1.087 6.524 1.00 0.00 H new ATOM 149 N GLU A 9 -0.496 0.604 1.641 1.00 0.00 N ATOM 150 CA GLU A 9 -0.482 1.191 0.310 1.00 0.00 C ATOM 151 C GLU A 9 0.502 0.444 -0.585 1.00 0.00 C ATOM 152 O GLU A 9 0.333 0.394 -1.803 1.00 0.00 O ATOM 153 CB GLU A 9 -0.111 2.674 0.384 1.00 0.00 C ATOM 154 CG GLU A 9 -1.233 3.603 -0.050 1.00 0.00 C ATOM 155 CD GLU A 9 -0.720 4.926 -0.583 1.00 0.00 C ATOM 156 OE1 GLU A 9 0.254 5.460 -0.011 1.00 0.00 O ATOM 157 OE2 GLU A 9 -1.292 5.430 -1.572 1.00 0.00 O ATOM 0 H GLU A 9 -0.253 1.251 2.392 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.481 1.105 -0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.176 2.918 1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.762 2.854 -0.244 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.829 3.112 -0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.894 3.788 0.796 1.00 0.00 H new ATOM 164 N LYS A 10 1.528 -0.148 0.029 1.00 0.00 N ATOM 165 CA LYS A 10 2.526 -0.901 -0.719 1.00 0.00 C ATOM 166 C LYS A 10 1.911 -2.177 -1.283 1.00 0.00 C ATOM 167 O LYS A 10 2.099 -2.505 -2.454 1.00 0.00 O ATOM 168 CB LYS A 10 3.719 -1.245 0.175 1.00 0.00 C ATOM 169 CG LYS A 10 4.864 -1.912 -0.571 1.00 0.00 C ATOM 170 CD LYS A 10 5.292 -3.207 0.103 1.00 0.00 C ATOM 171 CE LYS A 10 4.542 -4.403 -0.462 1.00 0.00 C ATOM 172 NZ LYS A 10 4.161 -5.373 0.602 1.00 0.00 N ATOM 0 H LYS A 10 1.686 -0.119 1.036 1.00 0.00 H new ATOM 0 HA LYS A 10 2.876 -0.282 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.085 -0.333 0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.385 -1.905 0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.559 -2.119 -1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.713 -1.230 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.364 -3.352 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.112 -3.137 1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.645 -4.059 -0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.164 -4.904 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.652 -6.173 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.018 -5.721 1.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.547 -4.903 1.297 1.00 0.00 H new ATOM 186 N LEU A 11 1.169 -2.889 -0.440 1.00 0.00 N ATOM 187 CA LEU A 11 0.517 -4.125 -0.853 1.00 0.00 C ATOM 188 C LEU A 11 -0.628 -3.835 -1.819 1.00 0.00 C ATOM 189 O LEU A 11 -0.939 -4.645 -2.691 1.00 0.00 O ATOM 190 CB LEU A 11 -0.004 -4.885 0.370 1.00 0.00 C ATOM 191 CG LEU A 11 0.371 -6.369 0.418 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.843 -6.758 1.811 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.809 -7.231 -0.006 1.00 0.00 C ATOM 0 H LEU A 11 1.005 -2.630 0.533 1.00 0.00 H new ATOM 0 HA LEU A 11 1.252 -4.745 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.376 -4.400 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.090 -4.799 0.397 1.00 0.00 H new ATOM 0 HG LEU A 11 1.190 -6.538 -0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.105 -7.816 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.717 -6.165 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.045 -6.572 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.524 -8.282 0.034 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.648 -7.056 0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.101 -6.973 -1.024 1.00 0.00 H new