USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 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+ -166:sc= -0.0165 (180deg=-0.308) USER MOD Single : A 4 GLN : amide:sc= -1.16! K(o=-1.2!,f=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -140:sc= -3.23! (180deg=-5.7!) USER MOD Single : A 9 LYS NZ :NH3+ -113:sc= -0.993 (180deg=-2.45!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.861 1.293 7.313 1.00 0.00 N ATOM 2 CA ARG A 1 -5.936 1.295 6.150 1.00 0.00 C ATOM 3 C ARG A 1 -6.571 1.970 4.939 1.00 0.00 C ATOM 4 O ARG A 1 -7.763 1.807 4.679 1.00 0.00 O ATOM 5 CB ARG A 1 -5.566 -0.151 5.815 1.00 0.00 C ATOM 6 CG ARG A 1 -4.864 -0.880 6.950 1.00 0.00 C ATOM 7 CD ARG A 1 -4.483 -2.296 6.552 1.00 0.00 C ATOM 8 NE ARG A 1 -3.841 -3.022 7.645 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.678 -2.668 8.188 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.016 -1.615 7.728 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.172 -3.374 9.190 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.333 1.050 8.176 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.285 2.236 7.421 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.613 0.591 7.158 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.041 1.861 6.409 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.472 -0.696 5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.921 -0.158 4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.969 -0.329 7.239 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.516 -0.909 7.823 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.376 -2.835 6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.810 -2.262 5.695 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.311 -3.849 8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.397 -1.071 6.954 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.126 -1.349 8.148 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.674 -4.188 9.545 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.281 -3.103 9.606 1.00 0.00 H new ATOM 27 N ARG A 2 -5.763 2.730 4.203 1.00 0.00 N ATOM 28 CA ARG A 2 -6.236 3.436 3.017 1.00 0.00 C ATOM 29 C ARG A 2 -6.916 2.477 2.044 1.00 0.00 C ATOM 30 O ARG A 2 -7.931 2.812 1.432 1.00 0.00 O ATOM 31 CB ARG A 2 -5.068 4.139 2.321 1.00 0.00 C ATOM 32 CG ARG A 2 -5.461 4.855 1.038 1.00 0.00 C ATOM 33 CD ARG A 2 -4.254 5.477 0.356 1.00 0.00 C ATOM 34 NE ARG A 2 -4.606 6.102 -0.917 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.731 6.725 -1.701 1.00 0.00 C ATOM 36 NH1 ARG A 2 -2.457 6.814 -1.338 1.00 0.00 N ATOM 37 NH2 ARG A 2 -4.127 7.259 -2.847 1.00 0.00 N ATOM 0 H ARG A 2 -4.774 2.872 4.409 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.967 4.180 3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.628 4.861 3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.296 3.404 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.941 4.150 0.359 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.193 5.630 1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.809 6.223 1.015 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.498 4.710 0.187 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.578 6.058 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.148 6.404 -0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.787 7.292 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.105 7.193 -3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.454 7.736 -3.447 1.00 0.00 H new ATOM 51 N TRP A 3 -6.346 1.285 1.905 1.00 0.00 N ATOM 52 CA TRP A 3 -6.887 0.273 1.005 1.00 0.00 C ATOM 53 C TRP A 3 -6.198 -1.077 1.218 1.00 0.00 C ATOM 54 O TRP A 3 -5.994 -1.503 2.355 1.00 0.00 O ATOM 55 CB TRP A 3 -6.744 0.725 -0.457 1.00 0.00 C ATOM 56 CG TRP A 3 -5.354 1.118 -0.856 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.230 1.114 -0.080 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.943 1.545 -2.155 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.150 1.532 -0.816 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.563 1.798 -2.093 1.00 0.00 C ATOM 61 CE3 TRP A 3 -5.612 1.744 -3.366 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.840 2.235 -3.192 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.889 2.178 -4.461 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.515 2.420 -4.367 1.00 0.00 C ATOM 0 H TRP A 3 -5.506 0.995 2.406 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.946 0.150 1.231 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.080 -0.082 -1.108 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.410 1.571 -0.629 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.196 0.824 0.960 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.196 1.629 -0.468 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.674 1.562 -3.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.779 2.423 -3.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.393 2.333 -5.404 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.976 2.760 -5.239 1.00 0.00 H new ATOM 75 N GLN A 4 -5.847 -1.747 0.122 1.00 0.00 N ATOM 76 CA GLN A 4 -5.189 -3.045 0.197 1.00 0.00 C ATOM 77 C GLN A 4 -3.979 -3.091 -0.731 1.00 0.00 C ATOM 78 O GLN A 4 -3.870 -3.969 -1.588 1.00 0.00 O ATOM 79 CB GLN A 4 -6.173 -4.160 -0.166 1.00 0.00 C ATOM 80 CG GLN A 4 -7.401 -4.195 0.728 1.00 0.00 C ATOM 81 CD GLN A 4 -8.359 -5.322 0.381 1.00 0.00 C ATOM 82 OE1 GLN A 4 -9.408 -5.470 1.008 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.007 -6.129 -0.618 1.00 0.00 N ATOM 0 H GLN A 4 -6.008 -1.411 -0.827 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.845 -3.196 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -6.490 -4.032 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.661 -5.120 -0.105 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.085 -4.302 1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.926 -3.243 0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.129 -5.974 -1.114 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.615 -6.902 -0.887 1.00 0.00 H new ATOM 92 N TRP A 5 -3.075 -2.133 -0.552 1.00 0.00 N ATOM 93 CA TRP A 5 -1.866 -2.047 -1.366 1.00 0.00 C ATOM 94 C TRP A 5 -0.967 -3.268 -1.145 1.00 0.00 C ATOM 95 O TRP A 5 -1.456 -4.381 -0.959 1.00 0.00 O ATOM 96 CB TRP A 5 -1.111 -0.752 -1.041 1.00 0.00 C ATOM 97 CG TRP A 5 -0.718 -0.623 0.403 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.556 -0.508 1.476 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.613 -0.573 0.928 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.826 -0.407 2.637 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.508 -0.442 2.326 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.884 -0.633 0.352 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.626 -0.370 3.154 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.993 -0.559 1.174 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.858 -0.429 2.561 1.00 0.00 C ATOM 0 H TRP A 5 -3.157 -1.401 0.154 1.00 0.00 H new ATOM 0 HA TRP A 5 -2.155 -2.034 -2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.214 -0.702 -1.658 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.734 0.099 -1.315 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.635 -0.498 1.420 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.214 -0.320 3.576 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.998 -0.735 -0.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.524 -0.271 4.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.980 -0.602 0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.744 -0.374 3.176 1.00 0.00 H new ATOM 116 N ARG A 6 0.347 -3.060 -1.168 1.00 0.00 N ATOM 117 CA ARG A 6 1.290 -4.153 -0.972 1.00 0.00 C ATOM 118 C ARG A 6 2.677 -3.633 -0.595 1.00 0.00 C ATOM 119 O ARG A 6 3.136 -3.845 0.527 1.00 0.00 O ATOM 120 CB ARG A 6 1.362 -5.009 -2.238 1.00 0.00 C ATOM 121 CG ARG A 6 1.420 -4.196 -3.522 1.00 0.00 C ATOM 122 CD ARG A 6 1.491 -5.095 -4.742 1.00 0.00 C ATOM 123 NE ARG A 6 2.690 -5.924 -4.736 1.00 0.00 N ATOM 124 CZ ARG A 6 3.923 -5.443 -4.874 1.00 0.00 C ATOM 125 NH1 ARG A 6 4.117 -4.142 -5.045 1.00 0.00 N ATOM 126 NH2 ARG A 6 4.963 -6.264 -4.843 1.00 0.00 N ATOM 0 H ARG A 6 0.779 -2.149 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 6 0.935 -4.767 -0.145 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.242 -5.649 -2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.492 -5.665 -2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.540 -3.556 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.290 -3.540 -3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.608 -5.733 -4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.476 -4.484 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 6 2.577 -6.931 -4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.320 -3.507 -5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.064 -3.777 -5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.819 -7.265 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.908 -5.894 -4.949 1.00 0.00 H new ATOM 140 N MET A 7 3.335 -2.940 -1.527 1.00 0.00 N ATOM 141 CA MET A 7 4.665 -2.383 -1.279 1.00 0.00 C ATOM 142 C MET A 7 4.951 -1.217 -2.222 1.00 0.00 C ATOM 143 O MET A 7 6.108 -0.920 -2.521 1.00 0.00 O ATOM 144 CB MET A 7 5.752 -3.453 -1.458 1.00 0.00 C ATOM 145 CG MET A 7 5.694 -4.584 -0.443 1.00 0.00 C ATOM 146 SD MET A 7 6.978 -5.822 -0.706 1.00 0.00 S ATOM 147 CE MET A 7 6.628 -6.964 0.628 1.00 0.00 C ATOM 0 H MET A 7 2.968 -2.752 -2.460 1.00 0.00 H new ATOM 0 HA MET A 7 4.681 -2.026 -0.249 1.00 0.00 H new ATOM 0 HB2 MET A 7 5.668 -3.875 -2.459 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.729 -2.975 -1.395 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.793 -4.171 0.561 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.717 -5.064 -0.495 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.341 -7.788 0.598 1.00 0.00 H new ATOM 0 HE2 MET A 7 6.713 -6.445 1.583 1.00 0.00 H new ATOM 0 HE3 MET A 7 5.617 -7.355 0.516 1.00 0.00 H new ATOM 157 N LYS A 8 3.895 -0.559 -2.686 1.00 0.00 N ATOM 158 CA LYS A 8 4.039 0.576 -3.590 1.00 0.00 C ATOM 159 C LYS A 8 4.130 1.884 -2.812 1.00 0.00 C ATOM 160 O LYS A 8 4.953 2.746 -3.121 1.00 0.00 O ATOM 161 CB LYS A 8 2.866 0.629 -4.571 1.00 0.00 C ATOM 162 CG LYS A 8 2.742 -0.618 -5.432 1.00 0.00 C ATOM 163 CD LYS A 8 1.582 -0.522 -6.416 1.00 0.00 C ATOM 164 CE LYS A 8 1.851 0.483 -7.528 1.00 0.00 C ATOM 165 NZ LYS A 8 1.922 1.883 -7.022 1.00 0.00 N ATOM 0 H LYS A 8 2.930 -0.792 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 8 4.964 0.445 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.941 0.769 -4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.982 1.498 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.671 -0.773 -5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.602 -1.488 -4.791 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.397 -1.503 -6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.677 -0.235 -5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.788 0.230 -8.024 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.064 0.410 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.447 2.519 -7.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.451 1.942 -6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.918 2.166 -6.922 1.00 0.00 H new ATOM 179 N LYS A 9 3.276 2.024 -1.802 1.00 0.00 N ATOM 180 CA LYS A 9 3.254 3.225 -0.974 1.00 0.00 C ATOM 181 C LYS A 9 4.592 3.433 -0.272 1.00 0.00 C ATOM 182 O LYS A 9 5.072 4.561 -0.152 1.00 0.00 O ATOM 183 CB LYS A 9 2.129 3.138 0.061 1.00 0.00 C ATOM 184 CG LYS A 9 0.736 3.114 -0.551 1.00 0.00 C ATOM 185 CD LYS A 9 -0.344 2.991 0.515 1.00 0.00 C ATOM 186 CE LYS A 9 -0.323 4.168 1.480 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.545 5.464 0.780 1.00 0.00 N ATOM 0 H LYS A 9 2.589 1.318 -1.537 1.00 0.00 H new ATOM 0 HA LYS A 9 3.073 4.079 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.268 2.239 0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.204 3.988 0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.576 4.025 -1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.658 2.278 -1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.322 2.931 0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.203 2.064 1.070 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.093 4.029 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.635 4.195 1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.322 6.037 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.787 5.284 -0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.325 5.977 1.239 1.00 0.00 H new ATOM 201 N LEU A 10 5.185 2.340 0.195 1.00 0.00 N ATOM 202 CA LEU A 10 6.466 2.400 0.892 1.00 0.00 C ATOM 203 C LEU A 10 7.525 3.075 0.026 1.00 0.00 C ATOM 204 O LEU A 10 7.685 2.744 -1.149 1.00 0.00 O ATOM 205 CB LEU A 10 6.929 0.992 1.276 1.00 0.00 C ATOM 206 CG LEU A 10 8.242 0.929 2.059 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.108 1.650 3.393 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.664 -0.517 2.273 1.00 0.00 C ATOM 0 H LEU A 10 4.799 1.400 0.104 1.00 0.00 H new ATOM 0 HA LEU A 10 6.330 2.991 1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.147 0.519 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.038 0.402 0.366 1.00 0.00 H new ATOM 0 HG LEU A 10 9.014 1.432 1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.053 1.593 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.852 2.695 3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.323 1.179 3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.600 -0.544 2.831 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.891 -1.042 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.804 -1.002 1.307 1.00 0.00 H new ATOM 220 N GLY A 11 8.247 4.024 0.616 1.00 0.00 N ATOM 221 CA GLY A 11 9.283 4.731 -0.113 1.00 0.00 C ATOM 222 C GLY A 11 9.961 5.796 0.727 1.00 0.00 C ATOM 223 O GLY A 11 10.871 6.474 0.206 1.00 0.00 O ATOM 224 OXT GLY A 11 9.580 5.953 1.906 1.00 0.00 O ATOM 0 H GLY A 11 8.132 4.315 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.030 4.017 -0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.848 5.194 -0.999 1.00 0.00 H new TER 228 GLY A 11