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= -0.0584 (180deg=-0.449) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl -162:sc= -0.172 (180deg=-0.69) USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -2.95! (180deg=-5.65!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.211 0.188 6.503 1.00 0.00 N ATOM 2 CA ARG A 1 -7.027 0.599 5.705 1.00 0.00 C ATOM 3 C ARG A 1 -7.445 1.342 4.442 1.00 0.00 C ATOM 4 O ARG A 1 -8.490 1.052 3.857 1.00 0.00 O ATOM 5 CB ARG A 1 -6.223 -0.651 5.343 1.00 0.00 C ATOM 6 CG ARG A 1 -5.800 -1.475 6.547 1.00 0.00 C ATOM 7 CD ARG A 1 -4.933 -2.654 6.139 1.00 0.00 C ATOM 8 NE ARG A 1 -3.679 -2.223 5.527 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.749 -3.062 5.082 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.934 -4.373 5.173 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.631 -2.590 4.543 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.906 -0.098 7.455 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.874 0.986 6.577 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.683 -0.612 6.036 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.415 1.279 6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.819 -1.276 4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.334 -0.352 4.788 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.252 -0.844 7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.685 -1.837 7.070 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.718 -3.266 7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.482 -3.283 5.438 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.507 -1.222 5.436 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.792 -4.740 5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.218 -5.014 4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.485 -1.583 4.470 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.918 -3.234 4.202 1.00 0.00 H new ATOM 27 N ARG A 2 -6.623 2.303 4.029 1.00 0.00 N ATOM 28 CA ARG A 2 -6.897 3.097 2.835 1.00 0.00 C ATOM 29 C ARG A 2 -7.247 2.191 1.654 1.00 0.00 C ATOM 30 O ARG A 2 -8.107 2.522 0.838 1.00 0.00 O ATOM 31 CB ARG A 2 -5.684 3.982 2.511 1.00 0.00 C ATOM 32 CG ARG A 2 -5.891 4.945 1.348 1.00 0.00 C ATOM 33 CD ARG A 2 -5.733 4.253 0.002 1.00 0.00 C ATOM 34 NE ARG A 2 -5.864 5.182 -1.119 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.036 6.200 -1.339 1.00 0.00 C ATOM 36 NH1 ARG A 2 -4.016 6.423 -0.522 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.226 6.996 -2.383 1.00 0.00 N ATOM 0 H ARG A 2 -5.757 2.552 4.507 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.756 3.740 3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.423 4.557 3.399 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.833 3.340 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.886 5.386 1.415 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.174 5.763 1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.757 3.769 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.483 3.468 -0.090 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.636 5.042 -1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.862 5.812 0.281 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.385 7.205 -0.696 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.007 6.828 -3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.591 7.776 -2.552 1.00 0.00 H new ATOM 51 N TRP A 3 -6.580 1.041 1.580 1.00 0.00 N ATOM 52 CA TRP A 3 -6.820 0.077 0.509 1.00 0.00 C ATOM 53 C TRP A 3 -6.145 -1.264 0.814 1.00 0.00 C ATOM 54 O TRP A 3 -6.303 -1.810 1.905 1.00 0.00 O ATOM 55 CB TRP A 3 -6.341 0.628 -0.843 1.00 0.00 C ATOM 56 CG TRP A 3 -4.929 1.122 -0.850 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.011 1.040 0.158 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.272 1.771 -1.940 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.831 1.618 -0.236 1.00 0.00 N ATOM 60 CE2 TRP A 3 -2.966 2.069 -1.521 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.666 2.134 -3.231 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.053 2.712 -2.343 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.754 2.771 -4.049 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.459 3.054 -3.603 1.00 0.00 C ATOM 0 H TRP A 3 -5.867 0.754 2.251 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.895 -0.091 0.448 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.442 -0.154 -1.595 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.999 1.444 -1.141 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.188 0.587 1.122 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.990 1.699 0.336 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.665 1.920 -3.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.054 2.935 -1.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.045 3.055 -5.049 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.767 3.552 -4.266 1.00 0.00 H new ATOM 75 N GLN A 4 -5.397 -1.790 -0.156 1.00 0.00 N ATOM 76 CA GLN A 4 -4.708 -3.066 0.011 1.00 0.00 C ATOM 77 C GLN A 4 -3.403 -3.079 -0.781 1.00 0.00 C ATOM 78 O GLN A 4 -3.141 -3.996 -1.561 1.00 0.00 O ATOM 79 CB GLN A 4 -5.613 -4.212 -0.442 1.00 0.00 C ATOM 80 CG GLN A 4 -6.094 -4.067 -1.875 1.00 0.00 C ATOM 81 CD GLN A 4 -7.006 -5.200 -2.305 1.00 0.00 C ATOM 82 OE1 GLN A 4 -6.612 -6.366 -2.297 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.233 -4.861 -2.686 1.00 0.00 N ATOM 0 H GLN A 4 -5.254 -1.351 -1.065 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.471 -3.198 1.067 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.073 -5.154 -0.341 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.477 -4.267 0.220 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.623 -3.120 -1.982 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.232 -4.028 -2.541 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.518 -3.882 -2.677 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.890 -5.580 -2.988 1.00 0.00 H new ATOM 92 N TRP A 5 -2.594 -2.047 -0.573 1.00 0.00 N ATOM 93 CA TRP A 5 -1.310 -1.909 -1.256 1.00 0.00 C ATOM 94 C TRP A 5 -0.371 -3.070 -0.922 1.00 0.00 C ATOM 95 O TRP A 5 -0.815 -4.152 -0.538 1.00 0.00 O ATOM 96 CB TRP A 5 -0.659 -0.583 -0.852 1.00 0.00 C ATOM 97 CG TRP A 5 -0.392 -0.484 0.620 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.321 -0.469 1.622 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.886 -0.377 1.258 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.700 -0.368 2.842 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.656 -0.308 2.646 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.203 -0.337 0.791 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.693 -0.201 3.568 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.231 -0.230 1.708 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.972 -0.163 3.083 1.00 0.00 C ATOM 0 H TRP A 5 -2.807 -1.285 0.070 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.491 -1.923 -2.331 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.279 -0.466 -1.394 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.307 0.240 -1.154 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.389 -0.528 1.475 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.170 -0.342 3.747 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.413 -0.389 -0.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.495 -0.150 4.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.252 -0.197 1.358 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.798 -0.080 3.774 1.00 0.00 H new ATOM 116 N ARG A 6 0.932 -2.827 -1.057 1.00 0.00 N ATOM 117 CA ARG A 6 1.947 -3.837 -0.765 1.00 0.00 C ATOM 118 C ARG A 6 3.264 -3.167 -0.386 1.00 0.00 C ATOM 119 O ARG A 6 3.785 -3.370 0.711 1.00 0.00 O ATOM 120 CB ARG A 6 2.175 -4.746 -1.980 1.00 0.00 C ATOM 121 CG ARG A 6 0.979 -5.609 -2.353 1.00 0.00 C ATOM 122 CD ARG A 6 0.683 -6.653 -1.287 1.00 0.00 C ATOM 123 NE ARG A 6 -0.461 -7.487 -1.645 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.914 -8.483 -0.892 1.00 0.00 C ATOM 125 NH1 ARG A 6 -0.322 -8.772 0.260 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.962 -9.194 -1.289 1.00 0.00 N ATOM 0 H ARG A 6 1.311 -1.933 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 6 1.591 -4.441 0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.442 -4.127 -2.836 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.027 -5.395 -1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.103 -4.975 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.171 -6.105 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.561 -7.283 -1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.487 -6.156 -0.337 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.940 -7.293 -2.524 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.484 -8.229 0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.673 -9.538 0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.421 -8.976 -2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.309 -9.959 -0.710 1.00 0.00 H new ATOM 140 N MET A 7 3.789 -2.360 -1.307 1.00 0.00 N ATOM 141 CA MET A 7 5.041 -1.644 -1.088 1.00 0.00 C ATOM 142 C MET A 7 5.346 -0.725 -2.269 1.00 0.00 C ATOM 143 O MET A 7 6.493 -0.613 -2.704 1.00 0.00 O ATOM 144 CB MET A 7 6.191 -2.636 -0.882 1.00 0.00 C ATOM 145 CG MET A 7 6.377 -3.600 -2.041 1.00 0.00 C ATOM 146 SD MET A 7 7.654 -4.833 -1.723 1.00 0.00 S ATOM 147 CE MET A 7 9.079 -3.785 -1.442 1.00 0.00 C ATOM 0 H MET A 7 3.362 -2.186 -2.217 1.00 0.00 H new ATOM 0 HA MET A 7 4.937 -1.034 -0.191 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.116 -2.080 -0.730 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.009 -3.207 0.029 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.432 -4.105 -2.243 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.636 -3.038 -2.938 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.990 -4.373 -1.549 1.00 0.00 H new ATOM 0 HE2 MET A 7 9.083 -2.974 -2.170 1.00 0.00 H new ATOM 0 HE3 MET A 7 9.032 -3.369 -0.436 1.00 0.00 H new ATOM 157 N LYS A 8 4.309 -0.071 -2.785 1.00 0.00 N ATOM 158 CA LYS A 8 4.459 0.834 -3.919 1.00 0.00 C ATOM 159 C LYS A 8 4.819 2.240 -3.454 1.00 0.00 C ATOM 160 O LYS A 8 5.691 2.892 -4.029 1.00 0.00 O ATOM 161 CB LYS A 8 3.172 0.866 -4.747 1.00 0.00 C ATOM 162 CG LYS A 8 1.942 1.279 -3.952 1.00 0.00 C ATOM 163 CD LYS A 8 0.677 1.266 -4.802 1.00 0.00 C ATOM 164 CE LYS A 8 0.678 2.368 -5.855 1.00 0.00 C ATOM 165 NZ LYS A 8 1.702 2.140 -6.914 1.00 0.00 N ATOM 0 H LYS A 8 3.354 -0.152 -2.435 1.00 0.00 H new ATOM 0 HA LYS A 8 5.273 0.463 -4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.304 1.557 -5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.002 -0.122 -5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.816 0.605 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.094 2.278 -3.544 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.581 0.297 -5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.193 1.384 -4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.309 2.429 -6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.865 3.328 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.312 2.414 -7.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.546 2.713 -6.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.963 1.134 -6.933 1.00 0.00 H new ATOM 179 N LYS A 9 4.138 2.703 -2.413 1.00 0.00 N ATOM 180 CA LYS A 9 4.382 4.036 -1.872 1.00 0.00 C ATOM 181 C LYS A 9 5.728 4.100 -1.157 1.00 0.00 C ATOM 182 O LYS A 9 6.436 5.103 -1.239 1.00 0.00 O ATOM 183 CB LYS A 9 3.255 4.444 -0.919 1.00 0.00 C ATOM 184 CG LYS A 9 3.094 3.517 0.274 1.00 0.00 C ATOM 185 CD LYS A 9 1.953 3.967 1.174 1.00 0.00 C ATOM 186 CE LYS A 9 1.797 3.047 2.373 1.00 0.00 C ATOM 187 NZ LYS A 9 0.693 3.485 3.273 1.00 0.00 N ATOM 0 H LYS A 9 3.413 2.176 -1.926 1.00 0.00 H new ATOM 0 HA LYS A 9 4.406 4.737 -2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.445 5.455 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.317 4.474 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.906 2.502 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.022 3.491 0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.137 4.985 1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.024 3.986 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.602 2.032 2.028 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.732 3.019 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.621 2.830 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.891 4.444 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.204 3.487 2.747 1.00 0.00 H new ATOM 201 N LEU A 10 6.070 3.026 -0.453 1.00 0.00 N ATOM 202 CA LEU A 10 7.331 2.956 0.278 1.00 0.00 C ATOM 203 C LEU A 10 8.492 2.638 -0.667 1.00 0.00 C ATOM 204 O LEU A 10 9.308 1.755 -0.398 1.00 0.00 O ATOM 205 CB LEU A 10 7.240 1.901 1.389 1.00 0.00 C ATOM 206 CG LEU A 10 8.434 1.849 2.346 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.589 3.169 3.086 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.273 0.701 3.331 1.00 0.00 C ATOM 0 H LEU A 10 5.491 2.190 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 10 7.520 3.929 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.338 2.088 1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.124 0.921 0.927 1.00 0.00 H new ATOM 0 HG LEU A 10 9.337 1.680 1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.443 3.110 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.749 3.973 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.686 3.372 3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.129 0.677 4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.360 0.843 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.214 -0.241 2.786 1.00 0.00 H new ATOM 220 N GLY A 11 8.556 3.363 -1.781 1.00 0.00 N ATOM 221 CA GLY A 11 9.615 3.146 -2.748 1.00 0.00 C ATOM 222 C GLY A 11 10.989 3.460 -2.187 1.00 0.00 C ATOM 223 O GLY A 11 11.948 2.734 -2.524 1.00 0.00 O ATOM 224 OXT GLY A 11 11.106 4.431 -1.410 1.00 0.00 O ATOM 0 H GLY A 11 7.893 4.097 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.591 2.108 -3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.434 3.767 -3.625 1.00 0.00 H new TER 228 GLY A 11