USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.757 4.449 1.803 1.00 0.00 N ATOM 78 CA SER A 5 -2.783 4.558 2.875 1.00 0.00 C ATOM 79 C SER A 5 -2.694 3.234 3.638 1.00 0.00 C ATOM 80 O SER A 5 -1.606 2.687 3.816 1.00 0.00 O ATOM 81 CB SER A 5 -3.139 5.698 3.831 1.00 0.00 C ATOM 82 OG SER A 5 -2.779 5.399 5.177 1.00 0.00 O ATOM 0 HA SER A 5 -1.812 4.782 2.432 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.631 6.609 3.514 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.210 5.895 3.777 1.00 0.00 H new ATOM 0 HG SER A 5 -3.021 6.152 5.755 1.00 0.00 H new ATOM 88 N LYS A 6 -3.853 2.758 4.069 1.00 0.00 N ATOM 89 CA LYS A 6 -3.919 1.508 4.809 1.00 0.00 C ATOM 90 C LYS A 6 -3.743 0.337 3.840 1.00 0.00 C ATOM 91 O LYS A 6 -2.995 -0.598 4.122 1.00 0.00 O ATOM 92 CB LYS A 6 -5.210 1.440 5.628 1.00 0.00 C ATOM 93 CG LYS A 6 -5.032 0.545 6.856 1.00 0.00 C ATOM 94 CD LYS A 6 -4.318 -0.757 6.487 1.00 0.00 C ATOM 95 CE LYS A 6 -4.561 -1.835 7.546 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.654 -1.642 8.701 1.00 0.00 N ATOM 0 H LYS A 6 -4.753 3.214 3.920 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.105 1.449 5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.499 2.443 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.019 1.055 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.459 1.075 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.006 0.319 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.672 -1.108 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.248 -0.574 6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.598 -1.798 7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.401 -2.822 7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.832 -2.382 9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.666 -1.700 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.826 -0.708 9.125 1.00 0.00 H new ATOM 110 N PHE A 7 -4.443 0.427 2.719 1.00 0.00 N ATOM 111 CA PHE A 7 -4.373 -0.613 1.707 1.00 0.00 C ATOM 112 C PHE A 7 -3.129 -0.445 0.833 1.00 0.00 C ATOM 113 O PHE A 7 -2.648 -1.409 0.238 1.00 0.00 O ATOM 114 CB PHE A 7 -5.620 -0.471 0.833 1.00 0.00 C ATOM 115 CG PHE A 7 -5.569 -1.287 -0.461 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.719 -0.926 -1.460 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.374 -2.372 -0.612 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.671 -1.683 -2.660 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.326 -3.130 -1.813 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.476 -2.769 -2.811 1.00 0.00 C ATOM 0 H PHE A 7 -5.062 1.205 2.489 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.319 -1.592 2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.492 -0.778 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.758 0.581 0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.081 -0.063 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.050 -2.658 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.996 -1.397 -3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.965 -3.993 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.440 -3.345 -3.724 1.00 0.00 H new ATOM 130 N PHE A 8 -2.643 0.787 0.782 1.00 0.00 N ATOM 131 CA PHE A 8 -1.464 1.094 -0.011 1.00 0.00 C ATOM 132 C PHE A 8 -0.200 0.538 0.649 1.00 0.00 C ATOM 133 O PHE A 8 0.608 -0.120 -0.005 1.00 0.00 O ATOM 134 CB PHE A 8 -1.359 2.619 -0.083 1.00 0.00 C ATOM 135 CG PHE A 8 -0.324 3.124 -1.091 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.592 3.072 -2.424 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.862 3.624 -0.655 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.368 3.540 -3.359 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.822 4.092 -1.591 1.00 0.00 C ATOM 140 CZ PHE A 8 1.554 4.041 -2.922 1.00 0.00 C ATOM 0 H PHE A 8 -3.044 1.584 1.277 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.553 0.645 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.335 3.028 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.106 3.003 0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.535 2.675 -2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.074 3.665 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.156 3.498 -4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.765 4.488 -1.245 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.284 4.399 -3.633 1.00 0.00 H new ATOM 150 N ARG A 9 -0.069 0.823 1.936 1.00 0.00 N ATOM 151 CA ARG A 9 1.083 0.359 2.692 1.00 0.00 C ATOM 152 C ARG A 9 0.937 -1.127 3.023 1.00 0.00 C ATOM 153 O ARG A 9 1.923 -1.799 3.322 1.00 0.00 O ATOM 154 CB ARG A 9 1.244 1.151 3.991 1.00 0.00 C ATOM 155 CG ARG A 9 2.460 2.077 3.921 1.00 0.00 C ATOM 156 CD ARG A 9 2.391 2.981 2.688 1.00 0.00 C ATOM 157 NE ARG A 9 1.940 4.336 3.078 1.00 0.00 N ATOM 158 CZ ARG A 9 2.696 5.214 3.751 1.00 0.00 C ATOM 159 NH1 ARG A 9 3.944 4.886 4.112 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.204 6.421 4.061 1.00 0.00 N ATOM 0 H ARG A 9 -0.741 1.369 2.475 1.00 0.00 H new ATOM 0 HA ARG A 9 1.968 0.512 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.345 1.739 4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.354 0.463 4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.508 2.688 4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.373 1.482 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.370 3.037 2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.705 2.558 1.954 1.00 0.00 H new ATOM 0 HE ARG A 9 0.995 4.619 2.818 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.319 3.968 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.519 5.555 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.254 6.671 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.779 7.090 4.573 1.00 0.00 H new ATOM 174 N ASP A 10 -0.300 -1.596 2.959 1.00 0.00 N ATOM 175 CA ASP A 10 -0.588 -2.991 3.248 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.875 2.187 1.00 0.00 C ATOM 177 O ASP A 10 0.214 -5.081 2.379 1.00 0.00 O ATOM 178 CB ASP A 10 -2.093 -3.261 3.220 1.00 0.00 C ATOM 179 CG ASP A 10 -2.748 -3.417 4.594 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.497 -2.537 5.446 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.485 -4.412 4.761 1.00 0.00 O ATOM 0 H ASP A 10 -1.115 -1.035 2.711 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.201 -3.216 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.584 -2.444 2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.273 -4.168 2.643 1.00 0.00 H new ATOM 186 N PHE A 11 0.456 -3.238 1.090 1.00 0.00 N ATOM 187 CA PHE A 11 1.096 -3.951 -0.003 1.00 0.00 C ATOM 188 C PHE A 11 2.410 -3.277 -0.402 1.00 0.00 C ATOM 189 O PHE A 11 3.415 -3.950 -0.625 1.00 0.00 O ATOM 190 CB PHE A 11 0.133 -3.908 -1.191 1.00 0.00 C ATOM 191 CG PHE A 11 0.793 -4.204 -2.539 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.380 -5.411 -2.758 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.792 -3.261 -3.519 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.993 -5.687 -4.009 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.405 -3.537 -4.770 1.00 0.00 C ATOM 196 CZ PHE A 11 1.992 -4.742 -4.988 1.00 0.00 C ATOM 0 H PHE A 11 0.336 -2.237 0.935 1.00 0.00 H new ATOM 0 HA PHE A 11 1.321 -4.973 0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.667 -4.630 -1.023 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.331 -2.923 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.380 -6.160 -1.980 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.325 -2.303 -3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.459 -6.646 -4.183 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.404 -2.788 -5.548 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.459 -4.950 -5.939 1.00 0.00 H new ATOM 206 N ILE A 12 2.360 -1.955 -0.481 1.00 0.00 N ATOM 207 CA ILE A 12 3.533 -1.182 -0.849 1.00 0.00 C ATOM 208 C ILE A 12 4.726 -1.641 -0.006 1.00 0.00 C ATOM 209 O ILE A 12 5.844 -1.739 -0.510 1.00 0.00 O ATOM 210 CB ILE A 12 3.244 0.317 -0.740 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.333 0.783 -1.878 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.543 1.123 -0.678 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.115 0.913 -3.187 1.00 0.00 C ATOM 0 H ILE A 12 1.524 -1.400 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 12 3.792 -1.358 -1.893 1.00 0.00 H new ATOM 0 HB ILE A 12 2.710 0.496 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.515 0.074 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.885 1.743 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.309 2.185 -0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.121 0.815 0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.125 0.945 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.445 1.245 -3.980 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.917 1.640 -3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.541 -0.054 -3.454 1.00 0.00 H new ATOM 225 N LEU A 13 4.447 -1.908 1.260 1.00 0.00 N ATOM 226 CA LEU A 13 5.482 -2.354 2.178 1.00 0.00 C ATOM 227 C LEU A 13 6.271 -3.495 1.533 1.00 0.00 C ATOM 228 O LEU A 13 7.450 -3.683 1.826 1.00 0.00 O ATOM 229 CB LEU A 13 4.877 -2.714 3.535 1.00 0.00 C ATOM 230 CG LEU A 13 4.329 -4.137 3.669 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.003 -4.463 5.128 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.123 -4.349 2.751 1.00 0.00 C ATOM 0 H LEU A 13 3.518 -1.824 1.673 1.00 0.00 H new ATOM 0 HA LEU A 13 6.189 -1.548 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.638 -2.565 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.070 -2.013 3.748 1.00 0.00 H new ATOM 0 HG LEU A 13 5.104 -4.833 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.615 -5.480 5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.907 -4.378 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.254 -3.764 5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.753 -5.368 2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.335 -3.645 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.421 -4.186 1.715 1.00 0.00 H new