USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=0 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.083 0.777 0.256 1.00 0.00 N ATOM 76 CA ARG A 5 -3.189 -0.378 0.268 1.00 0.00 C ATOM 77 C ARG A 5 -2.278 -0.361 -0.955 1.00 0.00 C ATOM 78 O ARG A 5 -1.242 -1.020 -0.979 1.00 0.00 O ATOM 79 CB ARG A 5 -3.979 -1.688 0.327 1.00 0.00 C ATOM 80 CG ARG A 5 -4.793 -1.854 1.601 1.00 0.00 C ATOM 81 CD ARG A 5 -3.915 -1.805 2.842 1.00 0.00 C ATOM 82 NE ARG A 5 -4.698 -1.915 4.071 1.00 0.00 N ATOM 83 CZ ARG A 5 -4.171 -1.968 5.294 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.853 -1.955 5.461 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -4.965 -2.045 6.356 1.00 0.00 N ATOM 0 HA ARG A 5 -2.572 -0.315 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.650 -1.737 -0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.286 -2.524 0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.546 -1.067 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.327 -2.804 1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.186 -2.615 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.353 -0.871 2.852 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.714 -1.954 3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.237 -1.904 4.650 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.458 -1.996 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.978 -2.064 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.562 -2.086 7.292 1.00 0.00 H new ATOM 99 N ILE A 6 -2.672 0.403 -1.963 1.00 0.00 N ATOM 100 CA ILE A 6 -1.861 0.592 -3.162 1.00 0.00 C ATOM 101 C ILE A 6 -0.683 1.509 -2.830 1.00 0.00 C ATOM 102 O ILE A 6 0.443 1.282 -3.267 1.00 0.00 O ATOM 103 CB ILE A 6 -2.697 1.203 -4.324 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.621 0.169 -4.992 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.785 1.816 -5.375 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.371 -0.743 -4.043 1.00 0.00 C ATOM 0 H ILE A 6 -3.558 0.908 -1.976 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.497 -0.381 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.325 1.976 -3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.347 0.700 -5.608 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.023 -0.447 -5.664 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.388 2.238 -6.179 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.184 2.604 -4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.128 1.046 -5.780 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.992 -1.432 -4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.658 -1.309 -3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.003 -0.145 -3.387 1.00 0.00 H new ATOM 118 N ILE A 7 -0.948 2.540 -2.035 1.00 0.00 N ATOM 119 CA ILE A 7 0.121 3.386 -1.512 1.00 0.00 C ATOM 120 C ILE A 7 1.019 2.553 -0.607 1.00 0.00 C ATOM 121 O ILE A 7 2.244 2.662 -0.650 1.00 0.00 O ATOM 122 CB ILE A 7 -0.423 4.614 -0.730 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.963 5.685 -1.686 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.654 5.217 0.164 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.261 5.318 -2.369 1.00 0.00 C ATOM 0 H ILE A 7 -1.886 2.810 -1.740 1.00 0.00 H new ATOM 0 HA ILE A 7 0.686 3.772 -2.360 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.242 4.261 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.109 6.611 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.210 5.887 -2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.245 6.074 0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.992 4.469 0.881 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.496 5.539 -0.448 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.569 6.132 -3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.119 4.411 -2.957 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.032 5.146 -1.618 1.00 0.00 H new ATOM 137 N ARG A 8 0.396 1.690 0.187 1.00 0.00 N ATOM 138 CA ARG A 8 1.133 0.762 1.035 1.00 0.00 C ATOM 139 C ARG A 8 1.947 -0.205 0.185 1.00 0.00 C ATOM 140 O ARG A 8 2.961 -0.729 0.632 1.00 0.00 O ATOM 141 CB ARG A 8 0.184 -0.026 1.937 1.00 0.00 C ATOM 142 CG ARG A 8 -0.653 0.840 2.861 1.00 0.00 C ATOM 143 CD ARG A 8 0.208 1.676 3.795 1.00 0.00 C ATOM 144 NE ARG A 8 -0.608 2.444 4.731 1.00 0.00 N ATOM 145 CZ ARG A 8 -0.185 3.527 5.380 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.047 3.985 5.189 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.999 4.155 6.219 1.00 0.00 N ATOM 0 H ARG A 8 -0.618 1.614 0.261 1.00 0.00 H new ATOM 0 HA ARG A 8 1.807 1.347 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.482 -0.622 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.767 -0.723 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.286 1.498 2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.316 0.206 3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.884 1.025 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.828 2.355 3.210 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.564 2.131 4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.674 3.507 4.542 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.366 4.815 5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.947 3.808 6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.677 4.985 6.717 1.00 0.00 H new ATOM 161 N LYS A 9 1.498 -0.430 -1.046 1.00 0.00 N ATOM 162 CA LYS A 9 2.209 -1.295 -1.973 1.00 0.00 C ATOM 163 C LYS A 9 3.539 -0.669 -2.330 1.00 0.00 C ATOM 164 O LYS A 9 4.564 -1.344 -2.413 1.00 0.00 O ATOM 165 CB LYS A 9 1.394 -1.512 -3.245 1.00 0.00 C ATOM 166 CG LYS A 9 1.775 -2.771 -3.989 1.00 0.00 C ATOM 167 CD LYS A 9 1.567 -3.988 -3.112 1.00 0.00 C ATOM 168 CE LYS A 9 1.768 -5.278 -3.888 1.00 0.00 C ATOM 169 NZ LYS A 9 1.621 -6.479 -3.022 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.642 -0.023 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 9 2.369 -2.260 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.336 -1.556 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.526 -0.654 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.175 -2.861 -4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.818 -2.714 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.262 -3.956 -2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.561 -3.968 -2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.045 -5.328 -4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.759 -5.277 -4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.766 -7.337 -3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.328 -6.446 -2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.667 -6.495 -2.609 1.00 0.00 H new ATOM 183 N PHE A 10 3.506 0.637 -2.523 1.00 0.00 N ATOM 184 CA PHE A 10 4.702 1.408 -2.813 1.00 0.00 C ATOM 185 C PHE A 10 5.634 1.374 -1.615 1.00 0.00 C ATOM 186 O PHE A 10 6.853 1.401 -1.751 1.00 0.00 O ATOM 187 CB PHE A 10 4.331 2.851 -3.139 1.00 0.00 C ATOM 188 CG PHE A 10 3.290 2.986 -4.214 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.411 4.051 -4.203 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.192 2.051 -5.233 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.453 4.188 -5.186 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.235 2.180 -6.220 1.00 0.00 C ATOM 193 CZ PHE A 10 1.365 3.252 -6.198 1.00 0.00 C ATOM 0 H PHE A 10 2.651 1.192 -2.483 1.00 0.00 H new ATOM 0 HA PHE A 10 5.206 0.971 -3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.968 3.336 -2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.229 3.385 -3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.474 4.786 -3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.872 1.212 -5.255 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.772 5.026 -5.164 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.167 1.444 -7.007 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.617 3.358 -6.970 1.00 0.00 H new ATOM 203 N ILE A 11 5.033 1.320 -0.438 1.00 0.00 N ATOM 204 CA ILE A 11 5.775 1.186 0.812 1.00 0.00 C ATOM 205 C ILE A 11 6.398 -0.192 0.893 1.00 0.00 C ATOM 206 O ILE A 11 7.514 -0.351 1.377 1.00 0.00 O ATOM 207 CB ILE A 11 4.876 1.466 2.047 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.769 2.973 2.292 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.430 0.785 3.283 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.672 3.779 1.023 1.00 0.00 C ATOM 0 H ILE A 11 4.021 1.367 -0.318 1.00 0.00 H new ATOM 0 HA ILE A 11 6.568 1.934 0.821 1.00 0.00 H new ATOM 0 HB ILE A 11 3.884 1.063 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.892 3.172 2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.639 3.304 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.784 0.996 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.473 -0.291 3.117 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.433 1.161 3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.599 4.838 1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.560 3.608 0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.786 3.474 0.465 1.00 0.00 H new ATOM 222 N LYS A 12 5.694 -1.176 0.365 1.00 0.00 N ATOM 223 CA LYS A 12 6.209 -2.541 0.324 1.00 0.00 C ATOM 224 C LYS A 12 7.337 -2.656 -0.697 1.00 0.00 C ATOM 225 O LYS A 12 8.090 -3.630 -0.706 1.00 0.00 O ATOM 226 CB LYS A 12 5.093 -3.536 0.013 1.00 0.00 C ATOM 227 CG LYS A 12 4.063 -3.637 1.122 1.00 0.00 C ATOM 228 CD LYS A 12 2.987 -4.661 0.808 1.00 0.00 C ATOM 229 CE LYS A 12 1.987 -4.762 1.947 1.00 0.00 C ATOM 230 NZ LYS A 12 0.948 -5.795 1.698 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.766 -1.061 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 12 6.610 -2.784 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.596 -3.239 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.529 -4.520 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.559 -3.907 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.601 -2.662 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.471 -4.382 -0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.445 -5.634 0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.515 -4.997 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.506 -3.794 2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.290 -5.826 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.424 -5.559 0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.402 -6.724 1.586 1.00 0.00 H new