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+ -134:sc= -3.03! (180deg=-6.14!) USER MOD Single : A 4 GLN : amide:sc= -1.05! K(o=-1.1!,f=0) USER MOD Single : A 7 MET CE :methyl -143:sc= -0.151 (180deg=-0.731) USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= -3.27! (180deg=-6.2!) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= -0.051 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.446 0.065 6.138 1.00 0.00 N ATOM 2 CA ARG A 1 -6.726 0.644 4.972 1.00 0.00 C ATOM 3 C ARG A 1 -7.700 1.119 3.900 1.00 0.00 C ATOM 4 O ARG A 1 -8.706 0.463 3.627 1.00 0.00 O ATOM 5 CB ARG A 1 -5.780 -0.411 4.388 1.00 0.00 C ATOM 6 CG ARG A 1 -4.581 -0.731 5.270 1.00 0.00 C ATOM 7 CD ARG A 1 -4.984 -1.478 6.532 1.00 0.00 C ATOM 8 NE ARG A 1 -3.852 -1.675 7.437 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.212 -0.680 8.047 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.599 0.577 7.868 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.184 -0.944 8.842 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.041 0.442 7.018 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.453 0.318 6.084 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.348 -0.970 6.127 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.155 1.508 5.311 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.342 -1.328 4.211 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.422 -0.065 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.866 -1.331 4.706 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.075 0.195 5.543 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.768 -0.923 7.047 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.405 -2.446 6.261 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.535 -2.629 7.611 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.391 0.785 7.260 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.104 1.335 8.338 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.885 -1.908 8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.693 -0.183 9.310 1.00 0.00 H new ATOM 27 N ARG A 2 -7.387 2.258 3.288 1.00 0.00 N ATOM 28 CA ARG A 2 -8.225 2.824 2.235 1.00 0.00 C ATOM 29 C ARG A 2 -8.418 1.820 1.101 1.00 0.00 C ATOM 30 O ARG A 2 -9.304 1.973 0.261 1.00 0.00 O ATOM 31 CB ARG A 2 -7.595 4.108 1.694 1.00 0.00 C ATOM 32 CG ARG A 2 -6.243 3.887 1.034 1.00 0.00 C ATOM 33 CD ARG A 2 -5.645 5.196 0.546 1.00 0.00 C ATOM 34 NE ARG A 2 -4.336 5.003 -0.071 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.598 5.996 -0.554 1.00 0.00 C ATOM 36 NH1 ARG A 2 -4.039 7.246 -0.488 1.00 0.00 N ATOM 37 NH2 ARG A 2 -2.418 5.743 -1.100 1.00 0.00 N ATOM 0 H ARG A 2 -6.556 2.809 3.504 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.201 3.057 2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.274 4.560 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.480 4.820 2.512 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.562 3.416 1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.354 3.200 0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.321 5.657 -0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.553 5.887 1.384 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.968 4.054 -0.135 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.946 7.445 -0.066 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.471 8.007 -0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.074 4.784 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.853 6.507 -1.470 1.00 0.00 H new ATOM 51 N TRP A 3 -7.574 0.793 1.092 1.00 0.00 N ATOM 52 CA TRP A 3 -7.629 -0.248 0.074 1.00 0.00 C ATOM 53 C TRP A 3 -6.973 -1.536 0.582 1.00 0.00 C ATOM 54 O TRP A 3 -7.309 -2.025 1.660 1.00 0.00 O ATOM 55 CB TRP A 3 -6.959 0.228 -1.224 1.00 0.00 C ATOM 56 CG TRP A 3 -5.567 0.756 -1.053 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.798 0.740 0.077 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.772 1.369 -2.069 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.582 1.324 -0.174 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.543 1.714 -1.485 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.984 1.664 -3.419 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.531 2.337 -2.201 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.974 2.282 -4.132 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.760 2.612 -3.520 1.00 0.00 C ATOM 0 H TRP A 3 -6.838 0.660 1.785 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.676 -0.461 -0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.934 -0.602 -1.930 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.576 1.007 -1.671 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.103 0.328 1.028 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.831 1.447 0.505 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.920 1.414 -3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.593 2.596 -1.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.124 2.513 -5.176 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.988 3.094 -4.102 1.00 0.00 H new ATOM 75 N GLN A 4 -6.040 -2.082 -0.197 1.00 0.00 N ATOM 76 CA GLN A 4 -5.348 -3.308 0.182 1.00 0.00 C ATOM 77 C GLN A 4 -3.988 -3.391 -0.506 1.00 0.00 C ATOM 78 O GLN A 4 -3.679 -4.367 -1.191 1.00 0.00 O ATOM 79 CB GLN A 4 -6.202 -4.526 -0.174 1.00 0.00 C ATOM 80 CG GLN A 4 -6.605 -4.575 -1.639 1.00 0.00 C ATOM 81 CD GLN A 4 -7.496 -5.760 -1.977 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.876 -5.949 -3.132 1.00 0.00 O ATOM 83 NE2 GLN A 4 -7.841 -6.560 -0.972 1.00 0.00 N ATOM 0 H GLN A 4 -5.748 -1.693 -1.094 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.186 -3.297 1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.649 -5.432 0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.101 -4.522 0.442 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.125 -3.653 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.707 -4.617 -2.255 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.504 -6.368 -0.029 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.442 -7.366 -1.145 1.00 0.00 H new ATOM 92 N TRP A 5 -3.184 -2.347 -0.317 1.00 0.00 N ATOM 93 CA TRP A 5 -1.851 -2.267 -0.911 1.00 0.00 C ATOM 94 C TRP A 5 -0.944 -3.395 -0.403 1.00 0.00 C ATOM 95 O TRP A 5 -1.397 -4.520 -0.191 1.00 0.00 O ATOM 96 CB TRP A 5 -1.228 -0.903 -0.597 1.00 0.00 C ATOM 97 CG TRP A 5 -1.093 -0.629 0.874 1.00 0.00 C ATOM 98 CD1 TRP A 5 -2.103 -0.565 1.791 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.118 -0.373 1.593 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.592 -0.291 3.037 1.00 0.00 N ATOM 101 CE2 TRP A 5 -0.231 -0.168 2.940 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.465 -0.299 1.228 1.00 0.00 C ATOM 103 CZ2 TRP A 5 0.718 0.106 3.923 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.406 -0.026 2.203 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.028 0.173 3.536 1.00 0.00 C ATOM 0 H TRP A 5 -3.436 -1.537 0.249 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.949 -2.382 -1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.243 -0.847 -1.061 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.838 -0.121 -1.049 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.150 -0.709 1.569 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.137 -0.195 3.894 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.765 -0.452 0.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.430 0.260 4.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.450 0.035 1.932 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.787 0.384 4.275 1.00 0.00 H new ATOM 116 N ARG A 6 0.339 -3.088 -0.209 1.00 0.00 N ATOM 117 CA ARG A 6 1.297 -4.080 0.270 1.00 0.00 C ATOM 118 C ARG A 6 2.645 -3.438 0.584 1.00 0.00 C ATOM 119 O ARG A 6 3.201 -3.642 1.663 1.00 0.00 O ATOM 120 CB ARG A 6 1.476 -5.190 -0.771 1.00 0.00 C ATOM 121 CG ARG A 6 1.829 -4.679 -2.158 1.00 0.00 C ATOM 122 CD ARG A 6 1.928 -5.816 -3.161 1.00 0.00 C ATOM 123 NE ARG A 6 2.285 -5.338 -4.495 1.00 0.00 N ATOM 124 CZ ARG A 6 2.420 -6.132 -5.553 1.00 0.00 C ATOM 125 NH1 ARG A 6 2.212 -7.438 -5.438 1.00 0.00 N ATOM 126 NH2 ARG A 6 2.758 -5.621 -6.728 1.00 0.00 N ATOM 0 H ARG A 6 0.736 -2.163 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 6 0.902 -4.511 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.259 -5.869 -0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.555 -5.771 -0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.073 -3.966 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.777 -4.143 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.674 -6.535 -2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.975 -6.343 -3.207 1.00 0.00 H new ATOM 0 HE ARG A 6 2.440 -4.338 -4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.948 -7.835 -4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.316 -8.045 -6.251 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.915 -4.618 -6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.861 -6.231 -7.539 1.00 0.00 H new ATOM 140 N MET A 7 3.161 -2.659 -0.362 1.00 0.00 N ATOM 141 CA MET A 7 4.443 -1.984 -0.184 1.00 0.00 C ATOM 142 C MET A 7 4.738 -1.053 -1.358 1.00 0.00 C ATOM 143 O MET A 7 5.882 -0.928 -1.795 1.00 0.00 O ATOM 144 CB MET A 7 5.569 -3.013 -0.039 1.00 0.00 C ATOM 145 CG MET A 7 5.699 -3.949 -1.230 1.00 0.00 C ATOM 146 SD MET A 7 7.011 -5.169 -1.016 1.00 0.00 S ATOM 147 CE MET A 7 8.441 -4.106 -0.834 1.00 0.00 C ATOM 0 H MET A 7 2.711 -2.479 -1.260 1.00 0.00 H new ATOM 0 HA MET A 7 4.386 -1.385 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.513 -2.487 0.104 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.395 -3.605 0.860 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.751 -4.464 -1.387 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.896 -3.363 -2.128 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.299 -4.563 -1.326 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.235 -3.138 -1.290 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.660 -3.969 0.225 1.00 0.00 H new ATOM 157 N LYS A 8 3.696 -0.394 -1.857 1.00 0.00 N ATOM 158 CA LYS A 8 3.836 0.534 -2.971 1.00 0.00 C ATOM 159 C LYS A 8 4.367 1.874 -2.478 1.00 0.00 C ATOM 160 O LYS A 8 5.143 2.542 -3.162 1.00 0.00 O ATOM 161 CB LYS A 8 2.488 0.728 -3.671 1.00 0.00 C ATOM 162 CG LYS A 8 2.556 1.633 -4.891 1.00 0.00 C ATOM 163 CD LYS A 8 1.189 1.825 -5.536 1.00 0.00 C ATOM 164 CE LYS A 8 0.654 0.536 -6.147 1.00 0.00 C ATOM 165 NZ LYS A 8 0.295 -0.474 -5.111 1.00 0.00 N ATOM 0 H LYS A 8 2.743 -0.487 -1.505 1.00 0.00 H new ATOM 0 HA LYS A 8 4.546 0.116 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.102 -0.246 -3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.776 1.146 -2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.959 2.603 -4.601 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.245 1.207 -5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.485 2.190 -4.789 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.258 2.590 -6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.224 0.760 -6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.404 0.115 -6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.537 -1.014 -5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.095 -1.123 -4.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.076 0.009 -4.216 1.00 0.00 H new ATOM 179 N LYS A 9 3.935 2.256 -1.281 1.00 0.00 N ATOM 180 CA LYS A 9 4.352 3.515 -0.675 1.00 0.00 C ATOM 181 C LYS A 9 5.869 3.578 -0.540 1.00 0.00 C ATOM 182 O LYS A 9 6.489 4.596 -0.847 1.00 0.00 O ATOM 183 CB LYS A 9 3.702 3.678 0.701 1.00 0.00 C ATOM 184 CG LYS A 9 2.186 3.576 0.673 1.00 0.00 C ATOM 185 CD LYS A 9 1.588 3.748 2.060 1.00 0.00 C ATOM 186 CE LYS A 9 0.076 3.584 2.037 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.577 4.569 1.128 1.00 0.00 N ATOM 0 H LYS A 9 3.293 1.708 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 9 4.029 4.328 -1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.097 2.916 1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.985 4.646 1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.782 4.337 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.893 2.608 0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.025 3.016 2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.843 4.734 2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.174 2.573 1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.318 3.705 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.604 4.564 1.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.201 5.520 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.382 4.312 0.139 1.00 0.00 H new ATOM 201 N LEU A 10 6.458 2.482 -0.076 1.00 0.00 N ATOM 202 CA LEU A 10 7.903 2.406 0.106 1.00 0.00 C ATOM 203 C LEU A 10 8.631 2.598 -1.221 1.00 0.00 C ATOM 204 O LEU A 10 8.255 2.011 -2.237 1.00 0.00 O ATOM 205 CB LEU A 10 8.290 1.060 0.728 1.00 0.00 C ATOM 206 CG LEU A 10 9.792 0.842 0.930 1.00 0.00 C ATOM 207 CD1 LEU A 10 10.366 1.897 1.863 1.00 0.00 C ATOM 208 CD2 LEU A 10 10.058 -0.554 1.470 1.00 0.00 C ATOM 0 H LEU A 10 5.956 1.632 0.182 1.00 0.00 H new ATOM 0 HA LEU A 10 8.202 3.208 0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.793 0.968 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.905 0.261 0.094 1.00 0.00 H new ATOM 0 HG LEU A 10 10.287 0.937 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.434 1.725 1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.208 2.887 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.868 1.837 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.130 -0.693 1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.550 -0.677 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.684 -1.295 0.763 1.00 0.00 H new ATOM 220 N GLY A 11 9.672 3.423 -1.203 1.00 0.00 N ATOM 221 CA GLY A 11 10.439 3.680 -2.408 1.00 0.00 C ATOM 222 C GLY A 11 11.572 4.659 -2.175 1.00 0.00 C ATOM 223 O GLY A 11 12.649 4.224 -1.717 1.00 0.00 O ATOM 224 OXT GLY A 11 11.383 5.863 -2.451 1.00 0.00 O ATOM 0 H GLY A 11 9.999 3.919 -0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.846 2.741 -2.784 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.777 4.072 -3.180 1.00 0.00 H new TER 228 GLY A 11