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= -13.6! C(o=-14!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= -5.19! (180deg=-8.39!) USER MOD Single : A 19 THR OG1 : rot -145:sc= -3.17! USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.032 (180deg=-0.271) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 20.669 -6.418 -0.175 1.00 0.00 N ATOM 4 N GLN A 10 17.615 -5.206 -1.308 1.00 0.00 N ATOM 5 CA GLN A 10 18.393 -5.526 -0.100 1.00 0.00 C ATOM 6 C GLN A 10 19.402 -6.626 -0.408 1.00 0.00 C ATOM 7 O GLN A 10 19.030 -7.704 -0.873 1.00 0.00 O ATOM 8 CB GLN A 10 17.507 -5.988 1.064 1.00 0.00 C ATOM 9 CG GLN A 10 16.450 -4.926 1.392 1.00 0.00 C ATOM 10 CD GLN A 10 15.464 -4.833 0.244 1.00 0.00 C ATOM 11 OE1 GLN A 10 14.843 -5.830 -0.109 1.00 0.00 O ATOM 12 NE2 GLN A 10 15.259 -3.702 -0.349 1.00 0.00 N ATOM 0 HA GLN A 10 18.899 -4.608 0.201 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.018 -6.928 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 10 18.123 -6.180 1.943 1.00 0.00 H new ATOM 0 HG2 GLN A 10 15.930 -5.186 2.314 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.927 -3.960 1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 10 15.775 -2.872 -0.057 1.00 0.00 H new ATOM 0 HE22 GLN A 10 14.582 -3.640 -1.109 1.00 0.00 H new ATOM 21 N LYS A 11 16.790 -2.468 -3.409 1.00 0.00 N ATOM 22 CA LYS A 11 17.096 -3.899 -3.281 1.00 0.00 C ATOM 23 C LYS A 11 17.951 -4.159 -2.055 1.00 0.00 C ATOM 24 O LYS A 11 18.900 -3.422 -1.786 1.00 0.00 O ATOM 25 CB LYS A 11 17.839 -4.372 -4.525 1.00 0.00 C ATOM 26 CG LYS A 11 18.175 -5.866 -4.396 1.00 0.00 C ATOM 27 CD LYS A 11 18.818 -6.425 -5.682 1.00 0.00 C ATOM 28 CE LYS A 11 20.119 -5.693 -6.035 1.00 0.00 C ATOM 29 NZ LYS A 11 19.836 -4.272 -6.357 1.00 0.00 N ATOM 0 HA LYS A 11 16.159 -4.446 -3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.227 -4.203 -5.411 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.754 -3.794 -4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.855 -6.014 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.266 -6.424 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.023 -7.488 -5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.114 -6.334 -6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 11 20.816 -5.752 -5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 11 20.598 -6.178 -6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.385 -3.990 -7.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.821 -4.156 -6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.104 -3.673 -5.550 1.00 0.00 H new ATOM 43 N PHE A 12 14.979 0.009 -3.126 1.00 0.00 N ATOM 44 CA PHE A 12 16.339 -0.201 -2.616 1.00 0.00 C ATOM 45 C PHE A 12 16.628 -1.674 -2.339 1.00 0.00 C ATOM 46 O PHE A 12 16.727 -2.072 -1.182 1.00 0.00 O ATOM 47 CB PHE A 12 16.594 0.613 -1.338 1.00 0.00 C ATOM 48 CG PHE A 12 15.585 0.318 -0.228 1.00 0.00 C ATOM 49 CD1 PHE A 12 14.494 -0.565 -0.402 1.00 0.00 C ATOM 50 CD2 PHE A 12 15.715 1.006 0.987 1.00 0.00 C ATOM 51 CE1 PHE A 12 13.571 -0.741 0.629 1.00 0.00 C ATOM 52 CE2 PHE A 12 14.770 0.829 2.005 1.00 0.00 C ATOM 53 CZ PHE A 12 13.696 -0.046 1.816 1.00 0.00 C ATOM 0 HA PHE A 12 17.013 0.143 -3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 12 17.599 0.400 -0.973 1.00 0.00 H new ATOM 0 HB3 PHE A 12 16.560 1.676 -1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.376 -1.102 -1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 12 16.548 1.676 1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.749 -1.429 0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.871 1.368 2.935 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.964 -0.179 2.599 1.00 0.00 H new ATOM 63 N ILE A 13 12.585 2.641 -4.112 1.00 0.00 N ATOM 64 CA ILE A 13 13.100 1.249 -4.042 1.00 0.00 C ATOM 65 C ILE A 13 14.539 1.211 -3.515 1.00 0.00 C ATOM 66 O ILE A 13 15.230 2.229 -3.477 1.00 0.00 O ATOM 67 CB ILE A 13 13.089 0.540 -5.419 1.00 0.00 C ATOM 68 CG1 ILE A 13 14.123 1.168 -6.393 1.00 0.00 C ATOM 69 CG2 ILE A 13 11.669 0.591 -6.054 1.00 0.00 C ATOM 70 CD1 ILE A 13 13.871 2.657 -6.634 1.00 0.00 C ATOM 0 HA ILE A 13 12.428 0.727 -3.361 1.00 0.00 H new ATOM 0 HB ILE A 13 13.367 -0.500 -5.249 1.00 0.00 H new ATOM 0 HG12 ILE A 13 15.126 1.033 -5.989 1.00 0.00 H new ATOM 0 HG13 ILE A 13 14.089 0.638 -7.345 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.684 0.087 -7.020 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.958 0.092 -5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.369 1.630 -6.191 1.00 0.00 H new ATOM 0 HD11 ILE A 13 14.622 3.046 -7.322 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.879 2.793 -7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.933 3.194 -5.688 1.00 0.00 H new ATOM 82 N ARG A 14 11.535 5.209 -2.744 1.00 0.00 N ATOM 83 CA ARG A 14 10.922 4.407 -3.802 1.00 0.00 C ATOM 84 C ARG A 14 11.344 2.939 -3.714 1.00 0.00 C ATOM 85 O ARG A 14 10.567 2.090 -3.261 1.00 0.00 O ATOM 86 CB ARG A 14 11.304 4.981 -5.170 1.00 0.00 C ATOM 87 CG ARG A 14 10.544 4.282 -6.314 1.00 0.00 C ATOM 88 CD ARG A 14 9.038 4.595 -6.265 1.00 0.00 C ATOM 89 NE ARG A 14 8.829 6.037 -6.350 1.00 0.00 N ATOM 90 CZ ARG A 14 7.607 6.561 -6.317 1.00 0.00 C ATOM 91 NH1 ARG A 14 6.566 5.784 -6.214 1.00 0.00 N ATOM 92 NH2 ARG A 14 7.452 7.855 -6.390 1.00 0.00 N ATOM 0 HA ARG A 14 9.840 4.449 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.088 6.049 -5.189 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.377 4.869 -5.325 1.00 0.00 H new ATOM 0 HG2 ARG A 14 10.952 4.603 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.695 3.205 -6.247 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.527 4.095 -7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.607 4.210 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 14 9.636 6.655 -6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.688 4.773 -6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.629 6.187 -6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.267 8.462 -6.472 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.516 8.259 -6.365 1.00 0.00 H new ATOM 106 N VAL A 15 14.464 5.896 -0.774 1.00 0.00 N ATOM 107 CA VAL A 15 13.237 6.321 -1.464 1.00 0.00 C ATOM 108 C VAL A 15 12.847 5.394 -2.620 1.00 0.00 C ATOM 109 O VAL A 15 13.688 4.914 -3.379 1.00 0.00 O ATOM 110 CB VAL A 15 13.419 7.738 -2.016 1.00 0.00 C ATOM 111 CG1 VAL A 15 12.142 8.175 -2.736 1.00 0.00 C ATOM 112 CG2 VAL A 15 13.707 8.711 -0.868 1.00 0.00 C ATOM 0 HA VAL A 15 12.437 6.285 -0.725 1.00 0.00 H new ATOM 0 HB VAL A 15 14.256 7.743 -2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.273 9.183 -3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.935 7.490 -3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.307 8.164 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 15 13.835 9.717 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.873 8.703 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 15 14.618 8.406 -0.353 1.00 0.00 H new HETATM 122 C7 4FU A 16 14.569 4.726 3.062 1.00 0.00 C HETATM 123 C8 4FU A 16 15.684 4.475 2.043 1.00 0.00 C HETATM 124 C9 4FU A 16 16.976 4.087 2.748 1.00 0.00 C HETATM 125 C11 4FU A 16 17.483 5.237 3.602 1.00 0.00 C HETATM 126 C12 4FU A 16 17.750 6.444 2.715 1.00 0.00 C HETATM 127 C13 4FU A 16 16.473 6.857 2.001 1.00 0.00 C HETATM 128 C14 4FU A 16 15.936 5.700 1.174 1.00 0.00 C HETATM 129 C15 4FU A 16 14.631 6.140 0.508 1.00 0.00 C HETATM 130 OAB 4FU A 16 13.776 6.722 1.174 1.00 0.00 O HETATM 131 O1 4FU A 16 13.606 3.961 3.089 1.00 0.00 O ATOM 142 N GLY A 17 14.671 5.748 3.884 1.00 0.00 N ATOM 143 CA GLY A 17 13.639 6.055 4.893 1.00 0.00 C ATOM 144 C GLY A 17 12.243 5.613 4.440 1.00 0.00 C ATOM 145 O GLY A 17 11.715 4.615 4.929 1.00 0.00 O ATOM 0 HA2 GLY A 17 13.890 5.559 5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.633 7.127 5.091 1.00 0.00 H new ATOM 149 N VAL A 18 11.668 6.337 3.480 1.00 0.00 N ATOM 150 CA VAL A 18 10.352 5.977 2.948 1.00 0.00 C ATOM 151 C VAL A 18 10.553 5.117 1.709 1.00 0.00 C ATOM 152 O VAL A 18 10.627 5.625 0.585 1.00 0.00 O ATOM 153 CB VAL A 18 9.561 7.235 2.584 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.193 6.837 2.027 1.00 0.00 C ATOM 155 CG2 VAL A 18 9.369 8.094 3.836 1.00 0.00 C ATOM 0 H VAL A 18 12.086 7.167 3.058 1.00 0.00 H new ATOM 0 HA VAL A 18 9.790 5.427 3.702 1.00 0.00 H new ATOM 0 HB VAL A 18 10.108 7.802 1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.631 7.734 1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.327 6.223 1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.645 6.270 2.779 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.806 8.991 3.579 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.822 7.525 4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.343 8.379 4.235 1.00 0.00 H new ATOM 165 N THR A 19 10.682 3.811 1.924 1.00 0.00 N ATOM 166 CA THR A 19 10.923 2.896 0.819 1.00 0.00 C ATOM 167 C THR A 19 10.386 1.497 1.145 1.00 0.00 C ATOM 168 O THR A 19 10.292 1.115 2.309 1.00 0.00 O ATOM 169 CB THR A 19 12.420 2.868 0.552 1.00 0.00 C ATOM 170 OG1 THR A 19 12.859 4.193 0.294 1.00 0.00 O ATOM 171 CG2 THR A 19 12.711 2.028 -0.677 1.00 0.00 C ATOM 0 H THR A 19 10.624 3.369 2.842 1.00 0.00 H new ATOM 0 HA THR A 19 10.398 3.234 -0.074 1.00 0.00 H new ATOM 0 HB THR A 19 12.932 2.446 1.417 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.578 4.176 -0.372 1.00 0.00 H new ATOM 0 HG21 THR A 19 13.785 2.013 -0.861 1.00 0.00 H new ATOM 0 HG22 THR A 19 12.356 1.010 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.201 2.456 -1.540 1.00 0.00 H new ATOM 179 N ILE A 20 10.023 0.755 0.096 1.00 0.00 N ATOM 180 CA ILE A 20 9.462 -0.602 0.230 1.00 0.00 C ATOM 181 C ILE A 20 10.100 -1.583 -0.760 1.00 0.00 C ATOM 182 O ILE A 20 10.241 -1.280 -1.945 1.00 0.00 O ATOM 183 CB ILE A 20 7.951 -0.564 -0.037 1.00 0.00 C ATOM 184 CG1 ILE A 20 7.236 0.366 0.965 1.00 0.00 C ATOM 185 CG2 ILE A 20 7.372 -1.980 0.061 1.00 0.00 C ATOM 186 CD1 ILE A 20 7.408 -0.112 2.422 1.00 0.00 C ATOM 0 H ILE A 20 10.107 1.072 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 20 9.671 -0.942 1.244 1.00 0.00 H new ATOM 0 HB ILE A 20 7.789 -0.173 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.631 1.377 0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.175 0.413 0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.299 -1.948 -0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.853 -2.622 -0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.552 -2.378 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.889 0.572 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.989 -1.113 2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.468 -0.134 2.675 1.00 0.00 H new ATOM 198 N ARG A 21 10.465 -2.763 -0.263 1.00 0.00 N ATOM 199 CA ARG A 21 11.068 -3.802 -1.088 1.00 0.00 C ATOM 200 C ARG A 21 11.187 -5.084 -0.258 1.00 0.00 C ATOM 201 O ARG A 21 11.021 -5.043 0.962 1.00 0.00 O ATOM 202 CB ARG A 21 12.421 -3.299 -1.598 1.00 0.00 C ATOM 203 CG ARG A 21 13.180 -4.319 -2.399 1.00 0.00 C ATOM 204 CD ARG A 21 12.427 -4.763 -3.627 1.00 0.00 C ATOM 205 NE ARG A 21 13.276 -5.690 -4.327 1.00 0.00 N ATOM 206 CZ ARG A 21 14.396 -5.294 -4.921 1.00 0.00 C ATOM 207 NH1 ARG A 21 14.661 -4.023 -5.037 1.00 0.00 N ATOM 208 NH2 ARG A 21 15.222 -6.181 -5.404 1.00 0.00 N ATOM 0 H ARG A 21 10.351 -3.023 0.717 1.00 0.00 H new ATOM 0 HA ARG A 21 10.453 -4.032 -1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 21 12.261 -2.413 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 21 13.029 -2.992 -0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.141 -3.900 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.390 -5.186 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.484 -5.236 -3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.183 -3.910 -4.260 1.00 0.00 H new ATOM 0 HE ARG A 21 13.012 -6.674 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.008 -3.330 -4.671 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.522 -3.721 -5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.007 -7.175 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.083 -5.881 -5.861 1.00 0.00 H new ATOM 222 N GLU A 22 11.442 -6.225 -0.899 1.00 0.00 N ATOM 223 CA GLU A 22 11.530 -7.483 -0.153 1.00 0.00 C ATOM 224 C GLU A 22 12.843 -7.591 0.609 1.00 0.00 C ATOM 225 O GLU A 22 13.877 -7.939 0.040 1.00 0.00 O ATOM 226 CB GLU A 22 11.374 -8.705 -1.075 1.00 0.00 C ATOM 227 CG GLU A 22 9.993 -8.698 -1.740 1.00 0.00 C ATOM 228 CD GLU A 22 9.833 -7.479 -2.634 1.00 0.00 C ATOM 229 OE1 GLU A 22 10.618 -7.347 -3.556 1.00 0.00 O ATOM 230 OE2 GLU A 22 8.927 -6.699 -2.387 1.00 0.00 O ATOM 0 H GLU A 22 11.588 -6.307 -1.905 1.00 0.00 H new ATOM 0 HA GLU A 22 10.706 -7.475 0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.152 -8.695 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.503 -9.622 -0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.863 -9.606 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.216 -8.699 -0.976 1.00 0.00 H new ATOM 237 N LYS A 23 12.783 -7.305 1.909 1.00 0.00 N ATOM 238 CA LYS A 23 13.964 -7.375 2.767 1.00 0.00 C ATOM 239 C LYS A 23 14.070 -8.746 3.429 1.00 0.00 C ATOM 240 O LYS A 23 13.057 -9.352 3.778 1.00 0.00 O ATOM 241 CB LYS A 23 13.890 -6.279 3.840 1.00 0.00 C ATOM 242 CG LYS A 23 12.619 -6.466 4.687 1.00 0.00 C ATOM 243 CD LYS A 23 12.522 -5.417 5.817 1.00 0.00 C ATOM 244 CE LYS A 23 12.456 -3.977 5.273 1.00 0.00 C ATOM 245 NZ LYS A 23 11.269 -3.826 4.383 1.00 0.00 N ATOM 0 H LYS A 23 11.929 -7.023 2.391 1.00 0.00 H new ATOM 0 HA LYS A 23 14.851 -7.221 2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 23 14.773 -6.321 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.883 -5.296 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.741 -6.391 4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.614 -7.467 5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.636 -5.616 6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.385 -5.515 6.476 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.394 -3.269 6.099 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.367 -3.745 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.101 -2.817 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.444 -4.320 3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.433 -4.236 4.847 1.00 0.00 H new HETATM 259 N NH2 A 24 15.248 -9.275 3.623 1.00 0.00 N TER 262 NH2 A 24