USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 86 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= 0 (180deg=-0.0399) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc=-0.00737 (180deg=-0.108) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.946 -1.731 4.965 1.00 0.00 N ATOM 62 CA ILE A 5 -1.542 -3.058 5.401 1.00 0.00 C ATOM 63 C ILE A 5 -1.352 -3.066 6.921 1.00 0.00 C ATOM 64 O ILE A 5 -1.684 -4.051 7.578 1.00 0.00 O ATOM 65 CB ILE A 5 -0.251 -3.464 4.676 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.546 -3.594 3.174 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.296 -4.772 5.251 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.710 -3.902 2.362 1.00 0.00 C ATOM 0 HA ILE A 5 -2.317 -3.783 5.153 1.00 0.00 H new ATOM 0 HB ILE A 5 0.513 -2.700 4.823 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.280 -4.384 3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.992 -2.668 2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.211 -5.046 4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.511 -4.641 6.312 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.444 -5.562 5.126 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.450 -3.984 1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.435 -3.099 2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.143 -4.842 2.704 1.00 0.00 H new ATOM 80 N VAL A 6 -0.820 -1.972 7.480 1.00 0.00 N ATOM 81 CA VAL A 6 -0.610 -1.875 8.920 1.00 0.00 C ATOM 82 C VAL A 6 -1.949 -1.929 9.649 1.00 0.00 C ATOM 83 O VAL A 6 -2.059 -2.578 10.687 1.00 0.00 O ATOM 84 CB VAL A 6 0.137 -0.577 9.250 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.338 -0.435 10.759 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.509 -0.567 8.574 1.00 0.00 C ATOM 0 H VAL A 6 -0.530 -1.147 6.955 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.005 -2.718 9.253 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.465 0.254 8.883 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.870 0.493 10.969 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.632 -0.418 11.255 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.920 -1.279 11.130 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.028 0.360 8.817 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.096 -1.415 8.929 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.383 -0.640 7.494 1.00 0.00 H new ATOM 96 N LYS A 7 -2.976 -1.260 9.112 1.00 0.00 N ATOM 97 CA LYS A 7 -4.302 -1.288 9.711 1.00 0.00 C ATOM 98 C LYS A 7 -4.924 -2.678 9.608 1.00 0.00 C ATOM 99 O LYS A 7 -5.735 -3.052 10.454 1.00 0.00 O ATOM 100 CB LYS A 7 -5.196 -0.237 9.047 1.00 0.00 C ATOM 101 CG LYS A 7 -4.733 1.196 9.332 1.00 0.00 C ATOM 102 CD LYS A 7 -4.765 1.557 10.823 1.00 0.00 C ATOM 103 CE LYS A 7 -6.157 1.389 11.436 1.00 0.00 C ATOM 104 NZ LYS A 7 -7.145 2.283 10.804 1.00 0.00 N ATOM 0 H LYS A 7 -2.908 -0.695 8.265 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.209 -1.050 10.771 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.208 -0.404 7.970 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.220 -0.361 9.400 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.718 1.325 8.956 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.367 1.892 8.783 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.056 0.928 11.361 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.437 2.589 10.951 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.480 0.354 11.326 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.111 1.596 12.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.055 2.202 11.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.808 3.265 10.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.270 2.013 9.807 1.00 0.00 H new ATOM 118 N LYS A 8 -4.553 -3.451 8.581 1.00 0.00 N ATOM 119 CA LYS A 8 -5.056 -4.809 8.413 1.00 0.00 C ATOM 120 C LYS A 8 -4.405 -5.761 9.416 1.00 0.00 C ATOM 121 O LYS A 8 -5.042 -6.716 9.857 1.00 0.00 O ATOM 122 CB LYS A 8 -4.805 -5.255 6.969 1.00 0.00 C ATOM 123 CG LYS A 8 -5.292 -6.685 6.724 1.00 0.00 C ATOM 124 CD LYS A 8 -5.038 -7.120 5.276 1.00 0.00 C ATOM 125 CE LYS A 8 -5.793 -6.251 4.268 1.00 0.00 C ATOM 126 NZ LYS A 8 -7.255 -6.353 4.443 1.00 0.00 N ATOM 0 H LYS A 8 -3.903 -3.153 7.854 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.128 -4.829 8.609 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.313 -4.576 6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.739 -5.191 6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.783 -7.367 7.405 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.357 -6.751 6.944 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.969 -7.071 5.066 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.339 -8.160 5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.485 -5.212 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.526 -6.554 3.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.733 -5.875 3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.533 -7.355 4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.530 -5.901 5.338 1.00 0.00 H new ATOM 140 N VAL A 9 -3.143 -5.508 9.781 1.00 0.00 N ATOM 141 CA VAL A 9 -2.437 -6.335 10.753 1.00 0.00 C ATOM 142 C VAL A 9 -2.953 -6.012 12.151 1.00 0.00 C ATOM 143 O VAL A 9 -3.094 -6.911 12.976 1.00 0.00 O ATOM 144 CB VAL A 9 -0.933 -6.055 10.655 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.164 -6.686 11.814 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.388 -6.630 9.346 1.00 0.00 C ATOM 0 H VAL A 9 -2.592 -4.733 9.413 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.611 -7.391 10.548 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.798 -4.974 10.691 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.898 -6.465 11.709 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.528 -6.278 12.757 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.313 -7.766 11.804 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.681 -6.430 9.278 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.558 -7.706 9.323 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.899 -6.164 8.503 1.00 0.00 H new ATOM 156 N VAL A 10 -3.239 -4.737 12.429 1.00 0.00 N ATOM 157 CA VAL A 10 -3.786 -4.326 13.717 1.00 0.00 C ATOM 158 C VAL A 10 -5.223 -4.832 13.826 1.00 0.00 C ATOM 159 O VAL A 10 -5.703 -5.092 14.930 1.00 0.00 O ATOM 160 CB VAL A 10 -3.732 -2.795 13.821 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.524 -2.285 15.025 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.279 -2.339 13.973 1.00 0.00 C ATOM 0 H VAL A 10 -3.098 -3.970 11.772 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.203 -4.748 14.535 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.172 -2.389 12.910 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.463 -1.197 15.066 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.567 -2.587 14.929 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.107 -2.707 15.940 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.245 -1.252 14.046 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.853 -2.777 14.875 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.704 -2.662 13.106 1.00 0.00 H new ATOM 172 N GLY A 11 -5.922 -4.975 12.696 1.00 0.00 N ATOM 173 CA GLY A 11 -7.294 -5.459 12.679 1.00 0.00 C ATOM 174 C GLY A 11 -7.384 -6.895 13.182 1.00 0.00 C ATOM 175 O GLY A 11 -8.411 -7.290 13.734 1.00 0.00 O ATOM 0 H GLY A 11 -5.548 -4.757 11.772 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.916 -4.815 13.300 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.689 -5.402 11.665 1.00 0.00 H new ATOM 179 N ALA A 12 -6.320 -7.684 13.003 1.00 0.00 N ATOM 180 CA ALA A 12 -6.269 -9.050 13.490 1.00 0.00 C ATOM 181 C ALA A 12 -6.170 -9.075 15.015 1.00 0.00 C ATOM 182 O ALA A 12 -6.594 -10.040 15.649 1.00 0.00 O ATOM 183 CB ALA A 12 -5.064 -9.752 12.864 1.00 0.00 C ATOM 0 H ALA A 12 -5.475 -7.386 12.516 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.184 -9.571 13.207 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.015 -10.780 13.223 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.166 -9.751 11.779 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.151 -9.226 13.144 1.00 0.00 H new ATOM 189 N LEU A 13 -5.612 -8.011 15.599 1.00 0.00 N ATOM 190 CA LEU A 13 -5.488 -7.868 17.040 1.00 0.00 C ATOM 191 C LEU A 13 -6.782 -7.334 17.659 1.00 0.00 C ATOM 192 O LEU A 13 -6.831 -7.078 18.862 1.00 0.00 O ATOM 193 CB LEU A 13 -4.311 -6.943 17.371 1.00 0.00 C ATOM 194 CG LEU A 13 -3.010 -7.356 16.675 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.913 -6.361 17.047 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.575 -8.753 17.114 1.00 0.00 C ATOM 0 H LEU A 13 -5.233 -7.222 15.075 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.300 -8.853 17.468 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.564 -5.924 17.080 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.153 -6.937 18.450 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.178 -7.363 15.598 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.982 -6.646 16.557 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.203 -5.362 16.723 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.770 -6.364 18.128 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.649 -9.022 16.606 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.413 -8.762 18.192 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.352 -9.473 16.858 1.00 0.00 H new ATOM 208 N GLY A 14 -7.828 -7.169 16.842 1.00 0.00 N ATOM 209 CA GLY A 14 -9.101 -6.632 17.289 1.00 0.00 C ATOM 210 C GLY A 14 -9.086 -5.102 17.337 1.00 0.00 C ATOM 211 O GLY A 14 -10.042 -4.492 17.811 1.00 0.00 O ATOM 0 H GLY A 14 -7.807 -7.407 15.850 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.893 -6.967 16.619 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.334 -7.025 18.279 1.00 0.00 H new