USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 1 ARG N :NH3+ -170:sc= -0.91 (180deg=-0.99) USER MOD Single : A 4 GLN : amide:sc= -1.17! K(o=-1.2!,f=0) USER MOD Single : A 7 MET CE :methyl -161:sc= -0.138 (180deg=-0.665) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0481 (180deg=-0.231) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0348 (180deg=-0.241) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.992 -0.226 6.589 1.00 0.00 N ATOM 2 CA ARG A 1 -6.230 0.123 5.361 1.00 0.00 C ATOM 3 C ARG A 1 -7.118 0.841 4.351 1.00 0.00 C ATOM 4 O ARG A 1 -8.260 0.443 4.121 1.00 0.00 O ATOM 5 CB ARG A 1 -5.673 -1.166 4.747 1.00 0.00 C ATOM 6 CG ARG A 1 -4.802 -1.985 5.691 1.00 0.00 C ATOM 7 CD ARG A 1 -3.532 -1.245 6.092 1.00 0.00 C ATOM 8 NE ARG A 1 -3.799 -0.150 7.021 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.858 0.664 7.494 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.594 0.511 7.123 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.184 1.631 8.339 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.334 -0.558 7.323 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.500 0.614 6.933 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.676 -0.979 6.371 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.415 0.797 5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.506 -1.784 4.412 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.089 -0.911 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.373 -2.234 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.535 -2.927 5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.835 -1.946 6.551 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.046 -0.851 5.199 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.761 -0.001 7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.340 -0.233 6.473 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.876 1.137 7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.155 1.751 8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.464 2.255 8.702 1.00 0.00 H new ATOM 27 N ARG A 2 -6.585 1.899 3.748 1.00 0.00 N ATOM 28 CA ARG A 2 -7.328 2.672 2.759 1.00 0.00 C ATOM 29 C ARG A 2 -7.722 1.796 1.572 1.00 0.00 C ATOM 30 O ARG A 2 -8.743 2.032 0.924 1.00 0.00 O ATOM 31 CB ARG A 2 -6.502 3.868 2.277 1.00 0.00 C ATOM 32 CG ARG A 2 -5.162 3.481 1.673 1.00 0.00 C ATOM 33 CD ARG A 2 -4.455 4.685 1.071 1.00 0.00 C ATOM 34 NE ARG A 2 -5.218 5.274 -0.026 1.00 0.00 N ATOM 35 CZ ARG A 2 -4.831 6.352 -0.702 1.00 0.00 C ATOM 36 NH1 ARG A 2 -3.695 6.963 -0.394 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.583 6.820 -1.689 1.00 0.00 N ATOM 0 H ARG A 2 -5.641 2.241 3.927 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.236 3.043 3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.078 4.421 1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.331 4.542 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.531 3.033 2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.313 2.724 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.294 5.436 1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.472 4.385 0.709 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.099 4.833 -0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.114 6.607 0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.403 7.789 -0.916 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.458 6.353 -1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.287 7.647 -2.208 1.00 0.00 H new ATOM 51 N TRP A 3 -6.904 0.786 1.295 1.00 0.00 N ATOM 52 CA TRP A 3 -7.160 -0.130 0.188 1.00 0.00 C ATOM 53 C TRP A 3 -6.471 -1.477 0.421 1.00 0.00 C ATOM 54 O TRP A 3 -6.576 -2.053 1.505 1.00 0.00 O ATOM 55 CB TRP A 3 -6.704 0.493 -1.143 1.00 0.00 C ATOM 56 CG TRP A 3 -5.277 0.944 -1.168 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.329 0.769 -0.200 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.628 1.618 -2.248 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.139 1.315 -0.606 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.298 1.837 -1.861 1.00 0.00 C ATOM 61 CE3 TRP A 3 -5.048 2.064 -3.505 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.384 2.478 -2.682 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.135 2.701 -4.323 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.814 2.902 -3.908 1.00 0.00 C ATOM 0 H TRP A 3 -6.056 0.580 1.823 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.234 -0.308 0.135 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.854 -0.236 -1.940 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.344 1.346 -1.367 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.493 0.274 0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.276 1.330 -0.062 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.067 1.913 -3.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.365 2.637 -2.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.445 3.049 -5.297 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.121 3.402 -4.569 1.00 0.00 H new ATOM 75 N GLN A 4 -5.774 -1.979 -0.597 1.00 0.00 N ATOM 76 CA GLN A 4 -5.081 -3.258 -0.495 1.00 0.00 C ATOM 77 C GLN A 4 -3.785 -3.241 -1.304 1.00 0.00 C ATOM 78 O GLN A 4 -3.556 -4.102 -2.153 1.00 0.00 O ATOM 79 CB GLN A 4 -5.993 -4.389 -0.976 1.00 0.00 C ATOM 80 CG GLN A 4 -6.537 -4.177 -2.379 1.00 0.00 C ATOM 81 CD GLN A 4 -7.459 -5.293 -2.838 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.981 -5.259 -3.952 1.00 0.00 O ATOM 83 NE2 GLN A 4 -7.668 -6.291 -1.983 1.00 0.00 N ATOM 0 H GLN A 4 -5.675 -1.518 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.826 -3.429 0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.440 -5.328 -0.948 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.828 -4.491 -0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.077 -3.231 -2.413 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.703 -4.093 -3.076 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.216 -6.282 -1.068 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.280 -7.065 -2.242 1.00 0.00 H new ATOM 92 N TRP A 5 -2.945 -2.244 -1.030 1.00 0.00 N ATOM 93 CA TRP A 5 -1.665 -2.089 -1.719 1.00 0.00 C ATOM 94 C TRP A 5 -0.753 -3.298 -1.484 1.00 0.00 C ATOM 95 O TRP A 5 -1.227 -4.418 -1.296 1.00 0.00 O ATOM 96 CB TRP A 5 -0.971 -0.808 -1.242 1.00 0.00 C ATOM 97 CG TRP A 5 -0.705 -0.777 0.236 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.620 -0.931 1.241 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.558 -0.564 0.877 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.001 -0.839 2.462 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.336 -0.612 2.268 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.858 -0.342 0.413 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.361 -0.445 3.193 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.876 -0.176 1.334 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.623 -0.230 2.710 1.00 0.00 C ATOM 0 H TRP A 5 -3.130 -1.526 -0.330 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.862 -2.021 -2.789 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.026 -0.698 -1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.589 0.050 -1.509 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.677 -1.100 1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.462 -0.926 3.368 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.064 -0.301 -0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.168 -0.484 4.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.883 -0.002 0.986 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.440 -0.099 3.404 1.00 0.00 H new ATOM 116 N ARG A 6 0.559 -3.063 -1.492 1.00 0.00 N ATOM 117 CA ARG A 6 1.533 -4.132 -1.280 1.00 0.00 C ATOM 118 C ARG A 6 2.817 -3.592 -0.659 1.00 0.00 C ATOM 119 O ARG A 6 3.203 -3.998 0.439 1.00 0.00 O ATOM 120 CB ARG A 6 1.861 -4.822 -2.608 1.00 0.00 C ATOM 121 CG ARG A 6 0.710 -5.631 -3.187 1.00 0.00 C ATOM 122 CD ARG A 6 0.403 -6.852 -2.336 1.00 0.00 C ATOM 123 NE ARG A 6 1.547 -7.755 -2.245 1.00 0.00 N ATOM 124 CZ ARG A 6 1.537 -8.894 -1.559 1.00 0.00 C ATOM 125 NH1 ARG A 6 0.446 -9.269 -0.905 1.00 0.00 N ATOM 126 NH2 ARG A 6 2.620 -9.660 -1.527 1.00 0.00 N ATOM 0 H ARG A 6 0.971 -2.142 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 6 1.090 -4.853 -0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.161 -4.066 -3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.717 -5.481 -2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.178 -5.003 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.959 -5.946 -4.200 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.112 -6.533 -1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.448 -7.385 -2.760 1.00 0.00 H new ATOM 0 HE ARG A 6 2.403 -7.497 -2.736 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.389 -8.683 -0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.442 -10.143 -0.380 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.461 -9.375 -2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.611 -10.534 -1.000 1.00 0.00 H new ATOM 140 N MET A 7 3.474 -2.674 -1.365 1.00 0.00 N ATOM 141 CA MET A 7 4.713 -2.077 -0.881 1.00 0.00 C ATOM 142 C MET A 7 5.193 -0.977 -1.824 1.00 0.00 C ATOM 143 O MET A 7 6.395 -0.744 -1.962 1.00 0.00 O ATOM 144 CB MET A 7 5.797 -3.148 -0.730 1.00 0.00 C ATOM 145 CG MET A 7 6.099 -3.899 -2.017 1.00 0.00 C ATOM 146 SD MET A 7 7.342 -5.188 -1.796 1.00 0.00 S ATOM 147 CE MET A 7 8.746 -4.225 -1.240 1.00 0.00 C ATOM 0 H MET A 7 3.167 -2.328 -2.274 1.00 0.00 H new ATOM 0 HA MET A 7 4.515 -1.632 0.094 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.712 -2.677 -0.371 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.486 -3.862 0.032 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.180 -4.347 -2.395 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.444 -3.193 -2.772 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.661 -4.800 -1.383 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.804 -3.301 -1.816 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.628 -3.987 -0.183 1.00 0.00 H new ATOM 157 N LYS A 8 4.246 -0.295 -2.461 1.00 0.00 N ATOM 158 CA LYS A 8 4.570 0.790 -3.380 1.00 0.00 C ATOM 159 C LYS A 8 4.762 2.092 -2.612 1.00 0.00 C ATOM 160 O LYS A 8 5.647 2.889 -2.925 1.00 0.00 O ATOM 161 CB LYS A 8 3.468 0.957 -4.429 1.00 0.00 C ATOM 162 CG LYS A 8 2.110 1.300 -3.836 1.00 0.00 C ATOM 163 CD LYS A 8 1.072 1.558 -4.918 1.00 0.00 C ATOM 164 CE LYS A 8 1.451 2.749 -5.784 1.00 0.00 C ATOM 165 NZ LYS A 8 1.598 3.995 -4.981 1.00 0.00 N ATOM 0 H LYS A 8 3.247 -0.475 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 8 5.500 0.540 -3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.759 1.742 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.382 0.035 -5.003 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.775 0.483 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.202 2.182 -3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.969 0.671 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.101 1.737 -4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.387 2.538 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.690 2.898 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.654 4.814 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.777 4.102 -4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.466 3.940 -4.411 1.00 0.00 H new ATOM 179 N LYS A 9 3.920 2.294 -1.602 1.00 0.00 N ATOM 180 CA LYS A 9 3.981 3.492 -0.775 1.00 0.00 C ATOM 181 C LYS A 9 5.355 3.633 -0.130 1.00 0.00 C ATOM 182 O LYS A 9 5.902 4.732 -0.040 1.00 0.00 O ATOM 183 CB LYS A 9 2.898 3.439 0.305 1.00 0.00 C ATOM 184 CG LYS A 9 1.490 3.301 -0.256 1.00 0.00 C ATOM 185 CD LYS A 9 0.455 3.149 0.849 1.00 0.00 C ATOM 186 CE LYS A 9 0.384 4.387 1.730 1.00 0.00 C ATOM 187 NZ LYS A 9 0.010 5.602 0.952 1.00 0.00 N ATOM 0 H LYS A 9 3.184 1.639 -1.337 1.00 0.00 H new ATOM 0 HA LYS A 9 3.809 4.360 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.100 2.599 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.953 4.345 0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.252 4.177 -0.860 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.445 2.436 -0.918 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.523 2.961 0.407 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.701 2.281 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.345 4.226 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.349 4.546 2.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.242 6.370 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.815 5.899 0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.804 5.386 0.342 1.00 0.00 H new ATOM 201 N LEU A 10 5.909 2.509 0.314 1.00 0.00 N ATOM 202 CA LEU A 10 7.222 2.500 0.948 1.00 0.00 C ATOM 203 C LEU A 10 8.285 3.052 0.004 1.00 0.00 C ATOM 204 O LEU A 10 9.117 3.868 0.402 1.00 0.00 O ATOM 205 CB LEU A 10 7.592 1.078 1.378 1.00 0.00 C ATOM 206 CG LEU A 10 8.970 0.933 2.031 1.00 0.00 C ATOM 207 CD1 LEU A 10 9.045 1.753 3.310 1.00 0.00 C ATOM 208 CD2 LEU A 10 9.275 -0.530 2.311 1.00 0.00 C ATOM 0 H LEU A 10 5.468 1.592 0.246 1.00 0.00 H new ATOM 0 HA LEU A 10 7.178 3.140 1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.837 0.719 2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.552 0.429 0.503 1.00 0.00 H new ATOM 0 HG LEU A 10 9.721 1.313 1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.031 1.637 3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.873 2.804 3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.285 1.406 4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.258 -0.614 2.775 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.520 -0.937 2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.266 -1.089 1.375 1.00 0.00 H new ATOM 220 N GLY A 11 8.252 2.603 -1.247 1.00 0.00 N ATOM 221 CA GLY A 11 9.217 3.065 -2.227 1.00 0.00 C ATOM 222 C GLY A 11 9.101 4.552 -2.497 1.00 0.00 C ATOM 223 O GLY A 11 8.178 4.950 -3.241 1.00 0.00 O ATOM 224 OXT GLY A 11 9.929 5.320 -1.964 1.00 0.00 O ATOM 0 H GLY A 11 7.574 1.927 -1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.224 2.840 -1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.075 2.517 -3.159 1.00 0.00 H new TER 228 GLY A 11