USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0153 (180deg=-0.238) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.043 USER MOD ----------------------------------------------------------------- ATOM 51 N TYR A 4 1.635 -1.917 -0.728 1.00 0.00 N ATOM 52 CA TYR A 4 2.184 -0.638 -1.147 1.00 0.00 C ATOM 53 C TYR A 4 1.618 0.505 -0.303 1.00 0.00 C ATOM 54 O TYR A 4 0.469 0.450 0.132 1.00 0.00 O ATOM 55 CB TYR A 4 1.746 -0.448 -2.601 1.00 0.00 C ATOM 56 CG TYR A 4 2.258 0.845 -3.241 1.00 0.00 C ATOM 57 CD1 TYR A 4 1.814 2.067 -2.776 1.00 0.00 C ATOM 58 CD2 TYR A 4 3.162 0.790 -4.282 1.00 0.00 C ATOM 59 CE1 TYR A 4 2.296 3.283 -3.378 1.00 0.00 C ATOM 60 CE2 TYR A 4 3.643 2.006 -4.883 1.00 0.00 C ATOM 61 CZ TYR A 4 3.186 3.193 -4.402 1.00 0.00 C ATOM 62 OH TYR A 4 3.640 4.342 -4.970 1.00 0.00 O ATOM 0 HA TYR A 4 3.268 -0.629 -1.032 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.097 -1.296 -3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.657 -0.457 -2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.106 2.111 -1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.509 -0.166 -4.646 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.958 4.246 -3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.351 1.976 -5.698 1.00 0.00 H new ATOM 0 HH TYR A 4 4.271 4.125 -5.688 1.00 0.00 H new ATOM 72 N LYS A 5 2.452 1.513 -0.095 1.00 0.00 N ATOM 73 CA LYS A 5 2.050 2.668 0.691 1.00 0.00 C ATOM 74 C LYS A 5 2.992 3.836 0.393 1.00 0.00 C ATOM 75 O LYS A 5 4.209 3.701 0.510 1.00 0.00 O ATOM 76 CB LYS A 5 1.969 2.305 2.174 1.00 0.00 C ATOM 77 CG LYS A 5 1.929 3.562 3.046 1.00 0.00 C ATOM 78 CD LYS A 5 1.783 3.200 4.524 1.00 0.00 C ATOM 79 CE LYS A 5 3.151 3.085 5.198 1.00 0.00 C ATOM 80 NZ LYS A 5 3.382 1.701 5.670 1.00 0.00 N ATOM 0 H LYS A 5 3.405 1.554 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 5 1.047 2.989 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.079 1.703 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.829 1.694 2.450 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.841 4.140 2.898 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.097 4.195 2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.187 3.959 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.246 2.256 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.934 3.371 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.208 3.776 6.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.315 1.641 6.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.645 1.441 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.348 1.048 4.861 1.00 0.00 H new ATOM 94 N ASP A 6 2.394 4.955 0.013 1.00 0.00 N ATOM 95 CA ASP A 6 3.165 6.146 -0.302 1.00 0.00 C ATOM 96 C ASP A 6 2.225 7.351 -0.379 1.00 0.00 C ATOM 97 O ASP A 6 1.102 7.236 -0.868 1.00 0.00 O ATOM 98 CB ASP A 6 3.867 6.005 -1.654 1.00 0.00 C ATOM 99 CG ASP A 6 4.639 7.244 -2.113 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.009 8.089 -2.784 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.842 7.318 -1.782 1.00 0.00 O ATOM 0 H ASP A 6 1.384 5.062 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 6 3.913 6.281 0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.558 5.163 -1.602 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.121 5.759 -2.410 1.00 0.00 H new ATOM 106 N GLY A 7 2.719 8.478 0.111 1.00 0.00 N ATOM 107 CA GLY A 7 1.937 9.704 0.104 1.00 0.00 C ATOM 108 C GLY A 7 0.675 9.554 0.954 1.00 0.00 C ATOM 109 O GLY A 7 -0.323 10.232 0.716 1.00 0.00 O ATOM 0 H GLY A 7 3.651 8.569 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.541 10.527 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.662 9.958 -0.920 1.00 0.00 H new ATOM 113 N GLU A 8 0.760 8.661 1.930 1.00 0.00 N ATOM 114 CA GLU A 8 -0.363 8.413 2.818 1.00 0.00 C ATOM 115 C GLU A 8 -1.306 7.375 2.205 1.00 0.00 C ATOM 116 O GLU A 8 -2.160 6.823 2.897 1.00 0.00 O ATOM 117 CB GLU A 8 -1.109 9.711 3.134 1.00 0.00 C ATOM 118 CG GLU A 8 -1.871 9.598 4.456 1.00 0.00 C ATOM 119 CD GLU A 8 -1.599 10.809 5.352 1.00 0.00 C ATOM 120 OE1 GLU A 8 -1.754 11.939 4.841 1.00 0.00 O ATOM 121 OE2 GLU A 8 -1.240 10.576 6.526 1.00 0.00 O ATOM 0 H GLU A 8 1.590 8.100 2.125 1.00 0.00 H new ATOM 0 HA GLU A 8 0.023 8.016 3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.401 10.538 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.805 9.940 2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.940 9.521 4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.576 8.685 4.973 1.00 0.00 H new ATOM 128 N ALA A 9 -1.118 7.142 0.915 1.00 0.00 N ATOM 129 CA ALA A 9 -1.941 6.179 0.201 1.00 0.00 C ATOM 130 C ALA A 9 -1.424 4.766 0.481 1.00 0.00 C ATOM 131 O ALA A 9 -0.285 4.592 0.911 1.00 0.00 O ATOM 132 CB ALA A 9 -1.942 6.516 -1.291 1.00 0.00 C ATOM 0 H ALA A 9 -0.408 7.603 0.345 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.974 6.226 0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.559 5.794 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.346 7.518 -1.437 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.922 6.476 -1.674 1.00 0.00 H new ATOM 138 N LEU A 10 -2.288 3.795 0.225 1.00 0.00 N ATOM 139 CA LEU A 10 -1.932 2.402 0.443 1.00 0.00 C ATOM 140 C LEU A 10 -2.551 1.544 -0.661 1.00 0.00 C ATOM 141 O LEU A 10 -3.454 1.990 -1.368 1.00 0.00 O ATOM 142 CB LEU A 10 -2.325 1.965 1.856 1.00 0.00 C ATOM 143 CG LEU A 10 -3.771 2.250 2.269 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.735 1.269 1.601 1.00 0.00 C ATOM 145 CD2 LEU A 10 -3.916 2.249 3.792 1.00 0.00 C ATOM 0 H LEU A 10 -3.232 3.944 -0.131 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.852 2.269 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.147 0.893 1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.661 2.459 2.565 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.036 3.248 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.756 1.493 1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.656 1.362 0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.481 0.251 1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.953 2.454 4.059 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.626 1.274 4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.273 3.018 4.219 1.00 0.00 H new ATOM 157 N LYS A 11 -2.043 0.325 -0.775 1.00 0.00 N ATOM 158 CA LYS A 11 -2.534 -0.601 -1.781 1.00 0.00 C ATOM 159 C LYS A 11 -2.030 -2.009 -1.461 1.00 0.00 C ATOM 160 O LYS A 11 -0.922 -2.176 -0.953 1.00 0.00 O ATOM 161 CB LYS A 11 -2.160 -0.116 -3.183 1.00 0.00 C ATOM 162 CG LYS A 11 -2.407 -1.209 -4.224 1.00 0.00 C ATOM 163 CD LYS A 11 -2.771 -0.602 -5.581 1.00 0.00 C ATOM 164 CE LYS A 11 -4.237 -0.168 -5.611 1.00 0.00 C ATOM 165 NZ LYS A 11 -5.126 -1.350 -5.677 1.00 0.00 N ATOM 0 H LYS A 11 -1.296 -0.043 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.623 -0.641 -1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.745 0.769 -3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.111 0.179 -3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.515 -1.827 -4.326 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.211 -1.863 -3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.130 0.256 -5.784 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.587 -1.331 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.467 0.418 -4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.414 0.476 -6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.070 -1.057 -5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.732 -2.044 -6.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.201 -1.781 -4.734 1.00 0.00 H new ATOM 179 N TYR A 12 -2.868 -2.988 -1.772 1.00 0.00 N ATOM 180 CA TYR A 12 -2.521 -4.377 -1.525 1.00 0.00 C ATOM 181 C TYR A 12 -2.376 -4.647 -0.026 1.00 0.00 C ATOM 182 O TYR A 12 -2.384 -3.718 0.779 1.00 0.00 O ATOM 183 CB TYR A 12 -1.169 -4.602 -2.205 1.00 0.00 C ATOM 184 CG TYR A 12 -1.100 -4.079 -3.641 1.00 0.00 C ATOM 185 CD1 TYR A 12 -2.228 -4.093 -4.435 1.00 0.00 C ATOM 186 CD2 TYR A 12 0.090 -3.594 -4.143 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.164 -3.602 -5.788 1.00 0.00 C ATOM 188 CE2 TYR A 12 0.156 -3.102 -5.495 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.975 -3.131 -6.250 1.00 0.00 C ATOM 190 OH TYR A 12 -0.914 -2.667 -7.527 1.00 0.00 O ATOM 0 H TYR A 12 -3.786 -2.846 -2.193 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.297 -5.040 -1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.392 -4.117 -1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.948 -5.669 -2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.160 -4.472 -4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.973 -3.583 -3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.040 -3.608 -6.420 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.081 -2.719 -5.900 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.003 -2.361 -7.721 1.00 0.00 H new