USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 hydrogens (14 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 10 GLN : amide:sc= -8.97! C(o=-9!,f=-6.9!) USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= -5.68! (180deg=-8.89!) USER MOD Single : A 19 THR OG1 : rot -50:sc= -5.02! USER MOD Single : A 23 LYS NZ :NH3+ -137:sc= -0.12 (180deg=-0.764) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 16.029 -8.437 -0.802 1.00 0.00 N ATOM 4 N GLN A 10 16.893 -6.216 -2.258 1.00 0.00 N ATOM 5 CA GLN A 10 17.842 -6.939 -1.472 1.00 0.00 C ATOM 6 C GLN A 10 17.290 -8.313 -1.112 1.00 0.00 C ATOM 7 O GLN A 10 18.024 -9.301 -1.112 1.00 0.00 O ATOM 8 CB GLN A 10 18.128 -6.067 -0.250 1.00 0.00 C ATOM 9 CG GLN A 10 19.066 -6.763 0.707 1.00 0.00 C ATOM 10 CD GLN A 10 18.388 -7.916 1.454 1.00 0.00 C ATOM 11 OE1 GLN A 10 19.053 -8.645 2.190 1.00 0.00 O ATOM 12 NE2 GLN A 10 17.087 -8.054 1.408 1.00 0.00 N ATOM 0 HA GLN A 10 18.770 -7.133 -2.009 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.565 -5.121 -0.569 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.193 -5.831 0.259 1.00 0.00 H new ATOM 0 HG2 GLN A 10 19.925 -7.146 0.156 1.00 0.00 H new ATOM 0 HG3 GLN A 10 19.447 -6.040 1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.532 -7.452 0.800 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.629 -8.763 1.980 1.00 0.00 H new ATOM 21 N LYS A 11 16.158 -3.974 -4.373 1.00 0.00 N ATOM 22 CA LYS A 11 15.804 -5.386 -4.214 1.00 0.00 C ATOM 23 C LYS A 11 16.914 -6.207 -3.582 1.00 0.00 C ATOM 24 O LYS A 11 17.746 -6.818 -4.249 1.00 0.00 O ATOM 25 CB LYS A 11 15.342 -5.979 -5.542 1.00 0.00 C ATOM 26 CG LYS A 11 16.388 -5.767 -6.649 1.00 0.00 C ATOM 27 CD LYS A 11 15.957 -6.455 -7.963 1.00 0.00 C ATOM 28 CE LYS A 11 14.581 -5.968 -8.446 1.00 0.00 C ATOM 29 NZ LYS A 11 13.523 -6.359 -7.469 1.00 0.00 N ATOM 0 HA LYS A 11 14.970 -5.430 -3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.152 -7.045 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.399 -5.519 -5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.527 -4.700 -6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.350 -6.165 -6.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.702 -6.260 -8.735 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.927 -7.534 -7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.592 -4.885 -8.566 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.359 -6.395 -9.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.673 -6.667 -7.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.870 -7.139 -6.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.288 -5.544 -6.867 1.00 0.00 H new ATOM 43 N PHE A 12 14.652 -0.688 -3.847 1.00 0.00 N ATOM 44 CA PHE A 12 15.708 -1.577 -4.317 1.00 0.00 C ATOM 45 C PHE A 12 15.259 -3.019 -4.141 1.00 0.00 C ATOM 46 O PHE A 12 14.106 -3.269 -3.789 1.00 0.00 O ATOM 47 CB PHE A 12 16.962 -1.269 -3.495 1.00 0.00 C ATOM 48 CG PHE A 12 16.617 -1.436 -2.035 1.00 0.00 C ATOM 49 CD1 PHE A 12 16.403 -2.707 -1.488 1.00 0.00 C ATOM 50 CD2 PHE A 12 16.399 -0.297 -1.252 1.00 0.00 C ATOM 51 CE1 PHE A 12 15.986 -2.833 -0.163 1.00 0.00 C ATOM 52 CE2 PHE A 12 15.993 -0.425 0.076 1.00 0.00 C ATOM 53 CZ PHE A 12 15.784 -1.689 0.617 1.00 0.00 C ATOM 0 HA PHE A 12 15.925 -1.428 -5.375 1.00 0.00 H new ATOM 0 HB2 PHE A 12 17.774 -1.940 -3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.306 -0.254 -3.691 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.561 -3.589 -2.091 1.00 0.00 H new ATOM 0 HD2 PHE A 12 16.546 0.685 -1.678 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.819 -3.812 0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.841 0.455 0.683 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.464 -1.788 1.644 1.00 0.00 H new ATOM 63 N ILE A 13 13.660 2.637 -3.570 1.00 0.00 N ATOM 64 CA ILE A 13 13.237 1.251 -3.782 1.00 0.00 C ATOM 65 C ILE A 13 14.349 0.453 -4.452 1.00 0.00 C ATOM 66 O ILE A 13 14.929 0.868 -5.455 1.00 0.00 O ATOM 67 CB ILE A 13 11.946 1.158 -4.620 1.00 0.00 C ATOM 68 CG1 ILE A 13 12.120 1.758 -6.034 1.00 0.00 C ATOM 69 CG2 ILE A 13 10.812 1.888 -3.891 1.00 0.00 C ATOM 70 CD1 ILE A 13 12.471 3.255 -6.007 1.00 0.00 C ATOM 0 HA ILE A 13 13.025 0.827 -2.801 1.00 0.00 H new ATOM 0 HB ILE A 13 11.706 0.101 -4.739 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.905 1.215 -6.560 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.199 1.615 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 13 9.898 1.823 -4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.648 1.425 -2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.082 2.935 -3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.581 3.621 -7.028 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.675 3.806 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.407 3.400 -5.467 1.00 0.00 H new ATOM 82 N ARG A 14 13.386 5.392 -1.559 1.00 0.00 N ATOM 83 CA ARG A 14 14.338 4.595 -2.311 1.00 0.00 C ATOM 84 C ARG A 14 13.904 3.124 -2.350 1.00 0.00 C ATOM 85 O ARG A 14 13.796 2.448 -1.313 1.00 0.00 O ATOM 86 CB ARG A 14 15.734 4.735 -1.684 1.00 0.00 C ATOM 87 CG ARG A 14 16.782 3.879 -2.419 1.00 0.00 C ATOM 88 CD ARG A 14 16.932 4.308 -3.884 1.00 0.00 C ATOM 89 NE ARG A 14 17.979 3.521 -4.526 1.00 0.00 N ATOM 90 CZ ARG A 14 18.285 3.700 -5.807 1.00 0.00 C ATOM 91 NH1 ARG A 14 17.643 4.587 -6.515 1.00 0.00 N ATOM 92 NH2 ARG A 14 19.230 2.985 -6.356 1.00 0.00 N ATOM 0 HA ARG A 14 14.373 4.958 -3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.039 5.781 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.693 4.438 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.744 3.966 -1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.492 2.829 -2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.987 4.172 -4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.177 5.369 -3.938 1.00 0.00 H new ATOM 0 HE ARG A 14 18.485 2.821 -3.983 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.905 5.145 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.879 4.723 -7.498 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.732 2.291 -5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.466 3.121 -7.339 1.00 0.00 H new ATOM 106 N VAL A 15 13.020 8.000 0.525 1.00 0.00 N ATOM 107 CA VAL A 15 12.416 7.439 -0.693 1.00 0.00 C ATOM 108 C VAL A 15 13.473 6.719 -1.525 1.00 0.00 C ATOM 109 O VAL A 15 14.350 7.349 -2.114 1.00 0.00 O ATOM 110 CB VAL A 15 11.766 8.560 -1.522 1.00 0.00 C ATOM 111 CG1 VAL A 15 10.675 9.249 -0.686 1.00 0.00 C ATOM 112 CG2 VAL A 15 12.830 9.594 -1.945 1.00 0.00 C ATOM 0 HA VAL A 15 11.649 6.720 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 15 11.320 8.128 -2.418 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.214 10.043 -1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.916 8.519 -0.405 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.120 9.674 0.214 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.358 10.383 -2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 15 13.289 10.028 -1.057 1.00 0.00 H new ATOM 0 HG23 VAL A 15 13.595 9.103 -2.546 1.00 0.00 H new HETATM 122 C7 4FU A 16 11.178 8.016 4.306 1.00 0.00 C HETATM 123 C8 4FU A 16 12.200 9.050 3.831 1.00 0.00 C HETATM 124 C9 4FU A 16 11.491 10.161 3.073 1.00 0.00 C HETATM 125 C11 4FU A 16 12.506 11.197 2.618 1.00 0.00 C HETATM 126 C12 4FU A 16 13.542 10.543 1.718 1.00 0.00 C HETATM 127 C13 4FU A 16 14.240 9.421 2.470 1.00 0.00 C HETATM 128 C14 4FU A 16 13.225 8.384 2.926 1.00 0.00 C HETATM 129 C15 4FU A 16 12.524 7.761 1.716 1.00 0.00 C HETATM 130 OAB 4FU A 16 11.531 7.053 1.875 1.00 0.00 O HETATM 131 O1 4FU A 16 11.376 7.377 5.338 1.00 0.00 O ATOM 142 N GLY A 17 10.100 7.853 3.577 1.00 0.00 N ATOM 143 CA GLY A 17 9.047 6.894 3.939 1.00 0.00 C ATOM 144 C GLY A 17 8.930 5.773 2.908 1.00 0.00 C ATOM 145 O GLY A 17 8.598 4.639 3.254 1.00 0.00 O ATOM 0 HA2 GLY A 17 9.263 6.467 4.918 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.093 7.414 4.022 1.00 0.00 H new ATOM 149 N VAL A 18 9.186 6.091 1.637 1.00 0.00 N ATOM 150 CA VAL A 18 9.085 5.088 0.572 1.00 0.00 C ATOM 151 C VAL A 18 10.402 4.340 0.392 1.00 0.00 C ATOM 152 O VAL A 18 10.708 3.838 -0.688 1.00 0.00 O ATOM 153 CB VAL A 18 8.662 5.762 -0.744 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.530 4.714 -1.877 1.00 0.00 C ATOM 155 CG2 VAL A 18 7.318 6.467 -0.524 1.00 0.00 C ATOM 0 H VAL A 18 9.461 7.021 1.322 1.00 0.00 H new ATOM 0 HA VAL A 18 8.327 4.359 0.858 1.00 0.00 H new ATOM 0 HB VAL A 18 9.421 6.486 -1.040 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.230 5.211 -2.799 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.489 4.218 -2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.778 3.974 -1.603 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.005 6.950 -1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.568 5.735 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.425 7.218 0.259 1.00 0.00 H new ATOM 165 N THR A 19 11.166 4.241 1.476 1.00 0.00 N ATOM 166 CA THR A 19 12.446 3.519 1.460 1.00 0.00 C ATOM 167 C THR A 19 12.398 2.385 2.469 1.00 0.00 C ATOM 168 O THR A 19 12.150 2.627 3.650 1.00 0.00 O ATOM 169 CB THR A 19 13.595 4.469 1.807 1.00 0.00 C ATOM 170 OG1 THR A 19 13.652 5.514 0.847 1.00 0.00 O ATOM 171 CG2 THR A 19 14.922 3.701 1.818 1.00 0.00 C ATOM 0 H THR A 19 10.926 4.650 2.379 1.00 0.00 H new ATOM 0 HA THR A 19 12.614 3.115 0.462 1.00 0.00 H new ATOM 0 HB THR A 19 13.424 4.895 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.650 5.130 -0.055 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.735 4.383 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 19 14.876 2.906 2.562 1.00 0.00 H new ATOM 0 HG23 THR A 19 15.099 3.267 0.834 1.00 0.00 H new ATOM 179 N ILE A 20 12.619 1.146 2.013 1.00 0.00 N ATOM 180 CA ILE A 20 12.556 0.015 2.951 1.00 0.00 C ATOM 181 C ILE A 20 13.018 -1.300 2.312 1.00 0.00 C ATOM 182 O ILE A 20 13.058 -1.432 1.088 1.00 0.00 O ATOM 183 CB ILE A 20 11.100 -0.120 3.438 1.00 0.00 C ATOM 184 CG1 ILE A 20 10.949 -1.234 4.488 1.00 0.00 C ATOM 185 CG2 ILE A 20 10.202 -0.448 2.245 1.00 0.00 C ATOM 186 CD1 ILE A 20 11.816 -0.926 5.719 1.00 0.00 C ATOM 0 H ILE A 20 12.834 0.905 1.046 1.00 0.00 H new ATOM 0 HA ILE A 20 13.232 0.213 3.783 1.00 0.00 H new ATOM 0 HB ILE A 20 10.812 0.825 3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.904 -1.325 4.784 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.243 -2.191 4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.170 -0.545 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.269 0.352 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.526 -1.386 1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.700 -1.722 6.454 1.00 0.00 H new ATOM 0 HD12 ILE A 20 12.862 -0.858 5.420 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.502 0.021 6.157 1.00 0.00 H new ATOM 198 N ARG A 21 13.354 -2.280 3.168 1.00 0.00 N ATOM 199 CA ARG A 21 13.802 -3.603 2.727 1.00 0.00 C ATOM 200 C ARG A 21 12.733 -4.653 2.985 1.00 0.00 C ATOM 201 O ARG A 21 12.148 -4.726 4.065 1.00 0.00 O ATOM 202 CB ARG A 21 15.093 -4.001 3.450 1.00 0.00 C ATOM 203 CG ARG A 21 15.529 -5.402 3.009 1.00 0.00 C ATOM 204 CD ARG A 21 16.874 -5.710 3.654 1.00 0.00 C ATOM 205 NE ARG A 21 17.872 -4.785 3.135 1.00 0.00 N ATOM 206 CZ ARG A 21 19.119 -4.786 3.598 1.00 0.00 C ATOM 207 NH1 ARG A 21 19.446 -5.571 4.587 1.00 0.00 N ATOM 208 NH2 ARG A 21 20.014 -4.000 3.065 1.00 0.00 N ATOM 0 H ARG A 21 13.321 -2.173 4.182 1.00 0.00 H new ATOM 0 HA ARG A 21 13.991 -3.549 1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.880 -3.280 3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.936 -3.982 4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.787 -6.142 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.609 -5.450 1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 21 16.802 -5.617 4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 21 17.167 -6.738 3.441 1.00 0.00 H new ATOM 0 HE ARG A 21 17.610 -4.124 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.746 -6.184 5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 21 20.402 -5.572 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 21 19.757 -3.385 2.293 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.970 -4.001 3.420 1.00 0.00 H new ATOM 222 N GLU A 22 12.512 -5.460 1.958 1.00 0.00 N ATOM 223 CA GLU A 22 11.535 -6.539 1.977 1.00 0.00 C ATOM 224 C GLU A 22 11.541 -7.144 0.586 1.00 0.00 C ATOM 225 O GLU A 22 11.096 -8.269 0.357 1.00 0.00 O ATOM 226 CB GLU A 22 10.131 -6.005 2.318 1.00 0.00 C ATOM 227 CG GLU A 22 9.114 -7.152 2.313 1.00 0.00 C ATOM 228 CD GLU A 22 9.503 -8.209 3.344 1.00 0.00 C ATOM 229 OE1 GLU A 22 9.588 -7.864 4.510 1.00 0.00 O ATOM 230 OE2 GLU A 22 9.711 -9.344 2.949 1.00 0.00 O ATOM 0 H GLU A 22 13.014 -5.382 1.074 1.00 0.00 H new ATOM 0 HA GLU A 22 11.789 -7.278 2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.144 -5.525 3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.837 -5.245 1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.119 -6.766 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.067 -7.601 1.321 1.00 0.00 H new ATOM 237 N LYS A 23 12.085 -6.355 -0.334 1.00 0.00 N ATOM 238 CA LYS A 23 12.210 -6.740 -1.725 1.00 0.00 C ATOM 239 C LYS A 23 13.391 -7.686 -1.914 1.00 0.00 C ATOM 240 O LYS A 23 14.159 -7.546 -2.865 1.00 0.00 O ATOM 241 CB LYS A 23 12.395 -5.491 -2.604 1.00 0.00 C ATOM 242 CG LYS A 23 11.130 -4.603 -2.656 1.00 0.00 C ATOM 243 CD LYS A 23 10.720 -4.086 -1.268 1.00 0.00 C ATOM 244 CE LYS A 23 9.506 -3.158 -1.399 1.00 0.00 C ATOM 245 NZ LYS A 23 9.851 -1.983 -2.251 1.00 0.00 N ATOM 0 H LYS A 23 12.452 -5.426 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 23 11.298 -7.256 -2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.230 -4.904 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.659 -5.800 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.311 -3.756 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.307 -5.173 -3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.480 -4.924 -0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.551 -3.551 -0.809 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.668 -3.701 -1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.187 -2.821 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.465 -1.118 -1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.885 -1.900 -2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.444 -2.110 -3.199 1.00 0.00 H new HETATM 259 N NH2 A 24 13.580 -8.653 -1.058 1.00 0.00 N TER 262 NH2 A 24