USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 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 Set 1.1: A 10 GLN :FLIP amide:sc= -10.8! C(o=-23!,f=-22!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 150:sc= -11.2! (180deg=-12.5!) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= -4.27! (180deg=-7.31!) USER MOD Single : A 19 THR OG1 : rot -62:sc= -0.722! USER MOD ----------------------------------------------------------------- ATOM 4 N GLN A 10 17.418 -5.780 -2.256 1.00 0.00 N ATOM 5 CA GLN A 10 18.463 -6.558 -1.586 1.00 0.00 C ATOM 6 C GLN A 10 18.509 -7.976 -2.149 1.00 0.00 C ATOM 7 O GLN A 10 19.491 -8.693 -1.957 1.00 0.00 O ATOM 8 CB GLN A 10 18.218 -6.623 -0.067 1.00 0.00 C ATOM 9 CG GLN A 10 16.959 -7.437 0.303 1.00 0.00 C ATOM 10 CD GLN A 10 15.684 -6.882 -0.324 1.00 0.00 C ATOM 11 OE1 GLN A 10 14.755 -6.388 0.448 1.00 0.00 O flip ATOM 12 NE2 GLN A 10 15.533 -6.879 -1.542 1.00 0.00 N flip ATOM 0 HA GLN A 10 19.416 -6.060 -1.767 1.00 0.00 H new ATOM 0 HB2 GLN A 10 19.087 -7.067 0.418 1.00 0.00 H new ATOM 0 HB3 GLN A 10 18.118 -5.610 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.094 -8.470 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.848 -7.451 1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.258 -7.265 -2.147 1.00 0.00 H new ATOM 0 HE22 GLN A 10 14.682 -6.491 -1.949 1.00 0.00 H new ATOM 21 N LYS A 11 16.592 -2.887 -3.703 1.00 0.00 N ATOM 22 CA LYS A 11 16.509 -4.338 -3.985 1.00 0.00 C ATOM 23 C LYS A 11 17.671 -5.124 -3.383 1.00 0.00 C ATOM 24 O LYS A 11 18.776 -5.128 -3.925 1.00 0.00 O ATOM 25 CB LYS A 11 16.498 -4.593 -5.492 1.00 0.00 C ATOM 26 CG LYS A 11 15.283 -3.908 -6.124 1.00 0.00 C ATOM 27 CD LYS A 11 15.249 -4.077 -7.660 1.00 0.00 C ATOM 28 CE LYS A 11 15.151 -5.552 -8.088 1.00 0.00 C ATOM 29 NZ LYS A 11 16.369 -6.308 -7.684 1.00 0.00 N ATOM 0 HA LYS A 11 15.581 -4.680 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.416 -4.213 -5.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.466 -5.665 -5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.371 -4.322 -5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.298 -2.846 -5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.399 -3.527 -8.064 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.148 -3.636 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.270 -6.007 -7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.023 -5.613 -9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.607 -7.002 -8.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.163 -5.647 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.189 -6.803 -6.787 1.00 0.00 H new ATOM 43 N PHE A 12 16.167 -0.317 -3.139 1.00 0.00 N ATOM 44 CA PHE A 12 17.515 -0.805 -2.862 1.00 0.00 C ATOM 45 C PHE A 12 17.615 -2.315 -3.052 1.00 0.00 C ATOM 46 O PHE A 12 18.596 -2.929 -2.631 1.00 0.00 O ATOM 47 CB PHE A 12 17.880 -0.386 -1.437 1.00 0.00 C ATOM 48 CG PHE A 12 16.829 -0.926 -0.497 1.00 0.00 C ATOM 49 CD1 PHE A 12 16.733 -2.298 -0.234 1.00 0.00 C ATOM 50 CD2 PHE A 12 15.880 -0.050 0.037 1.00 0.00 C ATOM 51 CE1 PHE A 12 15.700 -2.786 0.569 1.00 0.00 C ATOM 52 CE2 PHE A 12 14.855 -0.540 0.847 1.00 0.00 C ATOM 53 CZ PHE A 12 14.760 -1.904 1.113 1.00 0.00 C ATOM 0 HA PHE A 12 18.222 -0.369 -3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.863 -0.772 -1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.933 0.700 -1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 12 17.459 -2.980 -0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 12 15.940 1.007 -0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.627 -3.845 0.770 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.132 0.142 1.270 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.963 -2.280 1.737 1.00 0.00 H new ATOM 63 N ILE A 13 14.227 2.721 -3.337 1.00 0.00 N ATOM 64 CA ILE A 13 14.496 1.343 -3.763 1.00 0.00 C ATOM 65 C ILE A 13 15.950 0.950 -3.500 1.00 0.00 C ATOM 66 O ILE A 13 16.855 1.775 -3.620 1.00 0.00 O ATOM 67 CB ILE A 13 14.219 1.225 -5.266 1.00 0.00 C ATOM 68 CG1 ILE A 13 12.732 1.530 -5.521 1.00 0.00 C ATOM 69 CG2 ILE A 13 14.603 -0.193 -5.773 1.00 0.00 C ATOM 70 CD1 ILE A 13 12.435 1.502 -7.025 1.00 0.00 C ATOM 0 HA ILE A 13 13.849 0.676 -3.192 1.00 0.00 H new ATOM 0 HB ILE A 13 14.826 1.944 -5.817 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.110 0.798 -5.007 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.478 2.508 -5.111 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.402 -0.264 -6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.663 -0.370 -5.591 1.00 0.00 H new ATOM 0 HG23 ILE A 13 14.014 -0.941 -5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.380 1.719 -7.192 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.044 2.252 -7.530 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.670 0.515 -7.424 1.00 0.00 H new ATOM 82 N ARG A 14 11.996 4.896 -1.515 1.00 0.00 N ATOM 83 CA ARG A 14 13.316 4.533 -2.032 1.00 0.00 C ATOM 84 C ARG A 14 13.454 3.032 -2.289 1.00 0.00 C ATOM 85 O ARG A 14 12.891 2.194 -1.564 1.00 0.00 O ATOM 86 CB ARG A 14 14.392 4.992 -1.061 1.00 0.00 C ATOM 87 CG ARG A 14 14.334 6.514 -0.943 1.00 0.00 C ATOM 88 CD ARG A 14 15.412 6.975 0.032 1.00 0.00 C ATOM 89 NE ARG A 14 15.177 6.397 1.347 1.00 0.00 N ATOM 90 CZ ARG A 14 14.119 6.747 2.072 1.00 0.00 C ATOM 91 NH1 ARG A 14 13.306 7.668 1.636 1.00 0.00 N ATOM 92 NH2 ARG A 14 13.902 6.181 3.229 1.00 0.00 N ATOM 0 HA ARG A 14 13.437 5.036 -2.992 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.240 4.532 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.375 4.678 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.487 6.974 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.350 6.828 -0.594 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.395 6.678 -0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.412 8.063 0.099 1.00 0.00 H new ATOM 0 HE ARG A 14 15.835 5.712 1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.482 8.120 0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.494 7.937 2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.545 5.470 3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.090 6.450 3.784 1.00 0.00 H new ATOM 106 N VAL A 15 9.357 7.167 -1.949 1.00 0.00 N ATOM 107 CA VAL A 15 9.723 5.775 -1.652 1.00 0.00 C ATOM 108 C VAL A 15 11.055 5.422 -2.310 1.00 0.00 C ATOM 109 O VAL A 15 11.239 5.632 -3.508 1.00 0.00 O ATOM 110 CB VAL A 15 8.627 4.844 -2.180 1.00 0.00 C ATOM 111 CG1 VAL A 15 8.481 5.025 -3.695 1.00 0.00 C ATOM 112 CG2 VAL A 15 8.999 3.393 -1.873 1.00 0.00 C ATOM 0 HA VAL A 15 9.825 5.656 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 15 7.682 5.088 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.701 4.361 -4.067 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.213 6.059 -3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.425 4.784 -4.183 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.219 2.730 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.945 3.150 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.098 3.263 -0.795 1.00 0.00 H new ATOM 142 N GLY A 17 9.740 9.664 1.730 1.00 0.00 N ATOM 143 CA GLY A 17 10.837 9.703 2.701 1.00 0.00 C ATOM 144 C GLY A 17 10.968 8.374 3.439 1.00 0.00 C ATOM 145 O GLY A 17 11.344 8.337 4.610 1.00 0.00 O ATOM 0 HA2 GLY A 17 11.772 9.931 2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.663 10.505 3.419 1.00 0.00 H new ATOM 149 N VAL A 18 10.651 7.283 2.743 1.00 0.00 N ATOM 150 CA VAL A 18 10.724 5.950 3.317 1.00 0.00 C ATOM 151 C VAL A 18 11.515 5.016 2.404 1.00 0.00 C ATOM 152 O VAL A 18 11.669 5.281 1.211 1.00 0.00 O ATOM 153 CB VAL A 18 9.310 5.418 3.489 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.529 6.328 4.438 1.00 0.00 C ATOM 155 CG2 VAL A 18 8.608 5.387 2.129 1.00 0.00 C ATOM 0 H VAL A 18 10.339 7.303 1.772 1.00 0.00 H new ATOM 0 HA VAL A 18 11.230 5.998 4.281 1.00 0.00 H new ATOM 0 HB VAL A 18 9.353 4.411 3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.516 5.944 4.559 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.026 6.354 5.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.488 7.336 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.594 5.006 2.251 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.569 6.395 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.160 4.738 1.449 1.00 0.00 H new ATOM 165 N THR A 19 12.007 3.916 2.973 1.00 0.00 N ATOM 166 CA THR A 19 12.778 2.930 2.209 1.00 0.00 C ATOM 167 C THR A 19 12.359 1.524 2.636 1.00 0.00 C ATOM 168 O THR A 19 12.449 1.178 3.813 1.00 0.00 O ATOM 169 CB THR A 19 14.283 3.136 2.460 1.00 0.00 C ATOM 170 OG1 THR A 19 15.026 2.203 1.695 1.00 0.00 O ATOM 171 CG2 THR A 19 14.605 2.935 3.944 1.00 0.00 C ATOM 0 H THR A 19 11.887 3.683 3.959 1.00 0.00 H new ATOM 0 HA THR A 19 12.582 3.056 1.144 1.00 0.00 H new ATOM 0 HB THR A 19 14.550 4.152 2.168 1.00 0.00 H new ATOM 0 HG1 THR A 19 14.795 1.293 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.672 3.083 4.108 1.00 0.00 H new ATOM 0 HG22 THR A 19 14.043 3.655 4.539 1.00 0.00 H new ATOM 0 HG23 THR A 19 14.329 1.924 4.242 1.00 0.00 H new ATOM 179 N ILE A 20 11.886 0.720 1.680 1.00 0.00 N ATOM 180 CA ILE A 20 11.443 -0.632 1.981 1.00 0.00 C ATOM 181 C ILE A 20 11.532 -1.524 0.749 1.00 0.00 C ATOM 182 O ILE A 20 11.757 -1.045 -0.363 1.00 0.00 O ATOM 183 CB ILE A 20 10.000 -0.634 2.495 1.00 0.00 C ATOM 184 CG1 ILE A 20 9.037 -0.031 1.453 1.00 0.00 C ATOM 185 CG2 ILE A 20 9.895 0.128 3.822 1.00 0.00 C ATOM 186 CD1 ILE A 20 9.391 1.426 1.121 1.00 0.00 C ATOM 0 H ILE A 20 11.803 0.985 0.699 1.00 0.00 H new ATOM 0 HA ILE A 20 12.103 -1.023 2.756 1.00 0.00 H new ATOM 0 HB ILE A 20 9.710 -1.671 2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.068 -0.629 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.016 -0.079 1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.862 0.114 4.169 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.534 -0.347 4.566 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.215 1.160 3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.688 1.812 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.335 2.030 2.027 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.402 1.472 0.717 1.00 0.00 H new ATOM 198 N ARG A 21 11.355 -2.827 0.958 1.00 0.00 N ATOM 199 CA ARG A 21 11.418 -3.785 -0.131 1.00 0.00 C ATOM 200 C ARG A 21 10.763 -5.104 0.287 1.00 0.00 C ATOM 201 O ARG A 21 10.480 -5.318 1.463 1.00 0.00 O ATOM 202 CB ARG A 21 12.884 -3.984 -0.515 1.00 0.00 C ATOM 203 CG ARG A 21 13.067 -5.028 -1.626 1.00 0.00 C ATOM 204 CD ARG A 21 12.295 -4.650 -2.898 1.00 0.00 C ATOM 205 NE ARG A 21 12.709 -3.343 -3.376 1.00 0.00 N ATOM 206 CZ ARG A 21 12.136 -2.805 -4.447 1.00 0.00 C ATOM 207 NH1 ARG A 21 11.277 -3.498 -5.141 1.00 0.00 N ATOM 208 NH2 ARG A 21 12.430 -1.589 -4.805 1.00 0.00 N ATOM 0 H ARG A 21 11.167 -3.238 1.872 1.00 0.00 H new ATOM 0 HA ARG A 21 10.871 -3.413 -0.997 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.302 -3.032 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 21 13.448 -4.293 0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.127 -5.127 -1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.727 -6.001 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.469 -5.398 -3.671 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.224 -4.646 -2.693 1.00 0.00 H new ATOM 0 HE ARG A 21 13.445 -2.834 -2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.046 -4.451 -4.861 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.836 -3.087 -5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.102 -1.046 -4.263 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.988 -1.179 -5.628 1.00 0.00 H new ATOM 222 N GLU A 22 10.514 -5.979 -0.681 1.00 0.00 N ATOM 223 CA GLU A 22 9.889 -7.266 -0.408 1.00 0.00 C ATOM 224 C GLU A 22 10.938 -8.307 -0.014 1.00 0.00 C ATOM 225 O GLU A 22 10.915 -9.437 -0.505 1.00 0.00 O ATOM 226 CB GLU A 22 9.116 -7.735 -1.655 1.00 0.00 C ATOM 227 CG GLU A 22 10.070 -7.834 -2.849 1.00 0.00 C ATOM 228 CD GLU A 22 9.305 -8.289 -4.088 1.00 0.00 C ATOM 229 OE1 GLU A 22 8.738 -9.369 -4.046 1.00 0.00 O ATOM 230 OE2 GLU A 22 9.297 -7.551 -5.060 1.00 0.00 O ATOM 0 H GLU A 22 10.736 -5.819 -1.664 1.00 0.00 H new ATOM 0 HA GLU A 22 9.197 -7.151 0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.654 -8.704 -1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.310 -7.036 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.537 -6.867 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.872 -8.538 -2.627 1.00 0.00 H new ATOM 237 N LYS A 23 11.860 -7.920 0.875 1.00 0.00 N ATOM 238 CA LYS A 23 12.916 -8.832 1.321 1.00 0.00 C ATOM 239 C LYS A 23 12.376 -10.252 1.482 1.00 0.00 C ATOM 240 O LYS A 23 13.112 -11.224 1.308 1.00 0.00 O ATOM 241 CB LYS A 23 13.562 -8.402 2.658 1.00 0.00 C ATOM 242 CG LYS A 23 12.557 -8.387 3.838 1.00 0.00 C ATOM 243 CD LYS A 23 11.388 -7.370 3.722 1.00 0.00 C ATOM 244 CE LYS A 23 11.865 -5.898 3.686 1.00 0.00 C ATOM 245 NZ LYS A 23 12.650 -5.589 2.458 1.00 0.00 N ATOM 0 H LYS A 23 11.896 -6.991 1.295 1.00 0.00 H new ATOM 0 HA LYS A 23 13.681 -8.799 0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 23 14.381 -9.081 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.994 -7.408 2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.134 -9.386 3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.107 -8.176 4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.817 -7.583 2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.711 -7.506 4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.000 -5.237 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.475 -5.694 4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.520 -4.589 2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.658 -5.773 2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.321 -6.189 1.675 1.00 0.00 H new