USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ 156:sc= -0.0435 (180deg=-0.263) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.101 5.386 10.738 1.00 0.00 N ATOM 36 CA LYS A 3 0.370 5.618 9.377 1.00 0.00 C ATOM 37 C LYS A 3 0.828 4.325 8.720 1.00 0.00 C ATOM 38 O LYS A 3 1.430 4.351 7.647 1.00 0.00 O ATOM 39 CB LYS A 3 1.503 6.647 9.371 1.00 0.00 C ATOM 40 CG LYS A 3 1.129 7.959 8.700 1.00 0.00 C ATOM 41 CD LYS A 3 0.665 8.991 9.715 1.00 0.00 C ATOM 42 CE LYS A 3 0.242 10.285 9.040 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.115 10.179 8.436 1.00 0.00 N ATOM 0 HA LYS A 3 -0.466 6.010 8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.806 6.847 10.399 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.367 6.221 8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.988 8.347 8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.338 7.783 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.170 8.589 10.289 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.469 9.194 10.422 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.252 11.095 9.769 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.965 10.544 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.366 11.082 7.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.119 9.423 7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.809 9.957 9.178 1.00 0.00 H new ATOM 57 N VAL A 4 0.495 3.184 9.328 1.00 0.00 N ATOM 58 CA VAL A 4 0.839 1.899 8.731 1.00 0.00 C ATOM 59 C VAL A 4 0.245 1.844 7.329 1.00 0.00 C ATOM 60 O VAL A 4 0.669 1.064 6.476 1.00 0.00 O ATOM 61 CB VAL A 4 0.315 0.715 9.567 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.196 0.798 9.729 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.720 -0.609 8.936 1.00 0.00 C ATOM 0 H VAL A 4 -0.003 3.126 10.216 1.00 0.00 H new ATOM 0 HA VAL A 4 1.925 1.812 8.695 1.00 0.00 H new ATOM 0 HB VAL A 4 0.765 0.770 10.558 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.545 -0.047 10.322 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.457 1.728 10.234 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.669 0.772 8.747 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.340 -1.432 9.542 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.303 -0.676 7.931 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.807 -0.669 8.883 1.00 0.00 H new ATOM 73 N SER A 5 -0.730 2.725 7.113 1.00 0.00 N ATOM 74 CA SER A 5 -1.413 2.872 5.842 1.00 0.00 C ATOM 75 C SER A 5 -0.435 2.802 4.681 1.00 0.00 C ATOM 76 O SER A 5 -0.770 2.342 3.593 1.00 0.00 O ATOM 77 CB SER A 5 -2.136 4.217 5.829 1.00 0.00 C ATOM 78 OG SER A 5 -3.110 4.273 4.801 1.00 0.00 O ATOM 0 H SER A 5 -1.069 3.364 7.832 1.00 0.00 H new ATOM 0 HA SER A 5 -2.126 2.056 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.614 4.384 6.794 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.412 5.019 5.689 1.00 0.00 H new ATOM 0 HG SER A 5 -3.556 5.145 4.820 1.00 0.00 H new ATOM 84 N LYS A 6 0.777 3.262 4.934 1.00 0.00 N ATOM 85 CA LYS A 6 1.825 3.255 3.924 1.00 0.00 C ATOM 86 C LYS A 6 2.121 1.828 3.488 1.00 0.00 C ATOM 87 O LYS A 6 2.150 1.527 2.295 1.00 0.00 O ATOM 88 CB LYS A 6 3.095 3.918 4.461 1.00 0.00 C ATOM 89 CG LYS A 6 3.920 4.611 3.388 1.00 0.00 C ATOM 90 CD LYS A 6 3.228 5.865 2.877 1.00 0.00 C ATOM 91 CE LYS A 6 3.891 6.391 1.614 1.00 0.00 C ATOM 92 NZ LYS A 6 2.892 6.895 0.631 1.00 0.00 N ATOM 0 H LYS A 6 1.063 3.647 5.834 1.00 0.00 H new ATOM 0 HA LYS A 6 1.478 3.824 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.820 4.647 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.710 3.163 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.898 4.873 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.091 3.925 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.179 5.647 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.250 6.635 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.582 7.193 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.482 5.597 1.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.384 7.245 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.248 6.123 0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.345 7.670 1.058 1.00 0.00 H new ATOM 106 N ARG A 7 2.317 0.945 4.463 1.00 0.00 N ATOM 107 CA ARG A 7 2.583 -0.453 4.164 1.00 0.00 C ATOM 108 C ARG A 7 1.375 -1.060 3.469 1.00 0.00 C ATOM 109 O ARG A 7 1.511 -1.827 2.515 1.00 0.00 O ATOM 110 CB ARG A 7 2.903 -1.229 5.440 1.00 0.00 C ATOM 111 CG ARG A 7 4.272 -0.912 6.019 1.00 0.00 C ATOM 112 CD ARG A 7 5.387 -1.493 5.165 1.00 0.00 C ATOM 113 NE ARG A 7 6.707 -1.238 5.739 1.00 0.00 N ATOM 114 CZ ARG A 7 7.846 -1.353 5.059 1.00 0.00 C ATOM 115 NH1 ARG A 7 7.831 -1.717 3.783 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.002 -1.102 5.657 1.00 0.00 N ATOM 0 H ARG A 7 2.296 1.172 5.457 1.00 0.00 H new ATOM 0 HA ARG A 7 3.449 -0.514 3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.142 -1.010 6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.845 -2.297 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.395 0.168 6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.342 -1.312 7.031 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.240 -2.568 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.338 -1.064 4.164 1.00 0.00 H new ATOM 0 HE ARG A 7 6.759 -0.955 6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.944 -1.910 3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.707 -1.803 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.019 -0.821 6.637 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.875 -1.190 5.137 1.00 0.00 H new ATOM 130 N LEU A 8 0.190 -0.687 3.940 1.00 0.00 N ATOM 131 CA LEU A 8 -1.046 -1.171 3.348 1.00 0.00 C ATOM 132 C LEU A 8 -1.165 -0.640 1.929 1.00 0.00 C ATOM 133 O LEU A 8 -1.562 -1.362 1.014 1.00 0.00 O ATOM 134 CB LEU A 8 -2.251 -0.730 4.181 1.00 0.00 C ATOM 135 CG LEU A 8 -2.612 -1.658 5.342 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.747 -1.068 6.164 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.988 -3.038 4.822 1.00 0.00 C ATOM 0 H LEU A 8 0.062 -0.052 4.728 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.029 -2.261 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.053 0.265 4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.116 -0.643 3.523 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.739 -1.759 5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.990 -1.742 6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.441 -0.102 6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.625 -0.936 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.242 -3.686 5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.846 -2.954 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.145 -3.463 4.277 1.00 0.00 H new ATOM 149 N GLU A 9 -0.797 0.627 1.749 1.00 0.00 N ATOM 150 CA GLU A 9 -0.842 1.248 0.435 1.00 0.00 C ATOM 151 C GLU A 9 0.095 0.521 -0.523 1.00 0.00 C ATOM 152 O GLU A 9 -0.122 0.513 -1.734 1.00 0.00 O ATOM 153 CB GLU A 9 -0.457 2.726 0.528 1.00 0.00 C ATOM 154 CG GLU A 9 -0.801 3.524 -0.719 1.00 0.00 C ATOM 155 CD GLU A 9 -0.565 5.011 -0.542 1.00 0.00 C ATOM 156 OE1 GLU A 9 -1.369 5.661 0.158 1.00 0.00 O ATOM 157 OE2 GLU A 9 0.424 5.526 -1.105 1.00 0.00 O ATOM 0 H GLU A 9 -0.466 1.238 2.496 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.861 1.178 0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.962 3.171 1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.614 2.803 0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.202 3.162 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.846 3.354 -0.978 1.00 0.00 H new ATOM 164 N LYS A 10 1.137 -0.100 0.031 1.00 0.00 N ATOM 165 CA LYS A 10 2.098 -0.839 -0.777 1.00 0.00 C ATOM 166 C LYS A 10 1.449 -2.088 -1.363 1.00 0.00 C ATOM 167 O LYS A 10 1.697 -2.448 -2.513 1.00 0.00 O ATOM 168 CB LYS A 10 3.316 -1.226 0.064 1.00 0.00 C ATOM 169 CG LYS A 10 4.593 -1.374 -0.747 1.00 0.00 C ATOM 170 CD LYS A 10 4.965 -2.836 -0.942 1.00 0.00 C ATOM 171 CE LYS A 10 6.465 -3.049 -0.825 1.00 0.00 C ATOM 172 NZ LYS A 10 6.954 -2.814 0.562 1.00 0.00 N ATOM 0 H LYS A 10 1.334 -0.104 1.032 1.00 0.00 H new ATOM 0 HA LYS A 10 2.426 -0.197 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.470 -0.470 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.110 -2.166 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.465 -0.898 -1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.408 -0.855 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.451 -3.446 -0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.624 -3.172 -1.921 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.712 -4.066 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.981 -2.377 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.841 -3.336 0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.122 -1.797 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.240 -3.144 1.242 1.00 0.00 H new ATOM 186 N LEU A 11 0.612 -2.742 -0.562 1.00 0.00 N ATOM 187 CA LEU A 11 -0.079 -3.948 -1.000 1.00 0.00 C ATOM 188 C LEU A 11 -1.137 -3.615 -2.048 1.00 0.00 C ATOM 189 O LEU A 11 -1.334 -4.363 -3.005 1.00 0.00 O ATOM 190 CB LEU A 11 -0.726 -4.653 0.195 1.00 0.00 C ATOM 191 CG LEU A 11 0.082 -5.813 0.777 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.327 -6.876 -0.282 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.400 -5.311 1.346 1.00 0.00 C ATOM 0 H LEU A 11 0.397 -2.456 0.393 1.00 0.00 H new ATOM 0 HA LEU A 11 0.654 -4.617 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.897 -3.918 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.703 -5.028 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.493 -6.262 1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.904 -7.694 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.628 -7.257 -0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.882 -6.441 -1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.962 -6.150 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.981 -4.837 0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.203 -4.586 2.136 1.00 0.00 H new