USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.407) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.654 -0.186 5.344 1.00 0.00 N ATOM 25 CA LEU A 2 9.902 -0.736 4.794 1.00 0.00 C ATOM 26 C LEU A 2 9.648 -1.356 3.433 1.00 0.00 C ATOM 27 O LEU A 2 10.555 -1.606 2.680 1.00 0.00 O ATOM 28 CB LEU A 2 10.358 -1.751 5.807 1.00 0.00 C ATOM 29 CG LEU A 2 11.051 -0.979 6.912 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.149 -0.924 8.133 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.365 -1.659 7.273 1.00 0.00 C ATOM 0 HA LEU A 2 10.666 0.024 4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.511 -2.314 6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.038 -2.473 5.354 1.00 0.00 H new ATOM 0 HG LEU A 2 11.258 0.034 6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.647 -0.369 8.928 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.215 -0.426 7.873 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.938 -1.937 8.475 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.858 -1.099 8.068 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.167 -2.675 7.614 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.012 -1.690 6.396 1.00 0.00 H new ATOM 43 N ARG A 3 8.422 -1.585 3.087 1.00 0.00 N ATOM 44 CA ARG A 3 8.163 -2.141 1.751 1.00 0.00 C ATOM 45 C ARG A 3 8.692 -1.136 0.730 1.00 0.00 C ATOM 46 O ARG A 3 9.323 -1.493 -0.245 1.00 0.00 O ATOM 47 CB ARG A 3 6.645 -2.284 1.664 1.00 0.00 C ATOM 48 CG ARG A 3 6.230 -3.609 2.297 1.00 0.00 C ATOM 49 CD ARG A 3 6.386 -3.512 3.810 1.00 0.00 C ATOM 50 NE ARG A 3 7.763 -4.009 4.085 1.00 0.00 N ATOM 51 CZ ARG A 3 7.974 -4.819 5.086 1.00 0.00 C ATOM 52 NH1 ARG A 3 7.408 -4.592 6.241 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.755 -5.854 4.934 1.00 0.00 N ATOM 0 H ARG A 3 7.600 -1.413 3.666 1.00 0.00 H new ATOM 0 HA ARG A 3 8.643 -3.101 1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.159 -1.454 2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.323 -2.248 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.196 -3.841 2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.845 -4.420 1.907 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.260 -2.486 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.638 -4.116 4.324 1.00 0.00 H new ATOM 0 HE ARG A 3 8.540 -3.717 3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.801 -3.781 6.361 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.573 -5.225 7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.200 -6.029 4.033 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.920 -6.487 5.716 1.00 0.00 H new ATOM 67 N ARG A 4 8.449 0.129 0.967 1.00 0.00 N ATOM 68 CA ARG A 4 8.947 1.168 0.036 1.00 0.00 C ATOM 69 C ARG A 4 10.295 1.732 0.507 1.00 0.00 C ATOM 70 O ARG A 4 11.049 2.290 -0.266 1.00 0.00 O ATOM 71 CB ARG A 4 7.863 2.253 0.024 1.00 0.00 C ATOM 72 CG ARG A 4 8.032 3.172 1.238 1.00 0.00 C ATOM 73 CD ARG A 4 6.686 3.359 1.942 1.00 0.00 C ATOM 74 NE ARG A 4 7.033 3.579 3.373 1.00 0.00 N ATOM 75 CZ ARG A 4 6.464 4.543 4.043 1.00 0.00 C ATOM 76 NH1 ARG A 4 5.292 4.987 3.681 1.00 0.00 N ATOM 77 NH2 ARG A 4 7.068 5.064 5.076 1.00 0.00 N ATOM 0 H ARG A 4 7.925 0.480 1.769 1.00 0.00 H new ATOM 0 HA ARG A 4 9.124 0.766 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.929 2.835 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.875 1.793 0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.758 2.745 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.424 4.139 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.140 4.209 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.050 2.482 1.819 1.00 0.00 H new ATOM 0 HE ARG A 4 7.716 2.975 3.830 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.820 4.580 2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.848 5.741 4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.985 4.717 5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.623 5.818 5.600 1.00 0.00 H new ATOM 91 N PHE A 5 10.604 1.593 1.766 1.00 0.00 N ATOM 92 CA PHE A 5 11.873 2.107 2.295 1.00 0.00 C ATOM 93 C PHE A 5 12.990 1.133 1.946 1.00 0.00 C ATOM 94 O PHE A 5 14.156 1.474 1.910 1.00 0.00 O ATOM 95 CB PHE A 5 11.602 2.174 3.802 1.00 0.00 C ATOM 96 CG PHE A 5 12.705 1.502 4.596 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.890 0.119 4.488 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.532 2.257 5.435 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.903 -0.512 5.218 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.546 1.626 6.167 1.00 0.00 C ATOM 101 CZ PHE A 5 14.731 0.241 6.059 1.00 0.00 C ATOM 0 H PHE A 5 10.010 1.133 2.456 1.00 0.00 H new ATOM 0 HA PHE A 5 12.186 3.071 1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.513 3.216 4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.649 1.694 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.250 -0.462 3.840 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.389 3.324 5.518 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.046 -1.579 5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.186 2.207 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.512 -0.245 6.624 1.00 0.00 H new ATOM 111 N PHE A 6 12.623 -0.085 1.705 1.00 0.00 N ATOM 112 CA PHE A 6 13.625 -1.115 1.372 1.00 0.00 C ATOM 113 C PHE A 6 13.795 -1.180 -0.140 1.00 0.00 C ATOM 114 O PHE A 6 14.842 -0.874 -0.675 1.00 0.00 O ATOM 115 CB PHE A 6 13.032 -2.402 1.904 1.00 0.00 C ATOM 116 CG PHE A 6 14.137 -3.392 2.185 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.297 -2.979 2.849 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.999 -4.724 1.777 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.321 -3.899 3.106 1.00 0.00 C ATOM 120 CE2 PHE A 6 15.023 -5.644 2.033 1.00 0.00 C ATOM 121 CZ PHE A 6 16.183 -5.231 2.697 1.00 0.00 C ATOM 0 H PHE A 6 11.658 -0.414 1.725 1.00 0.00 H new ATOM 0 HA PHE A 6 14.608 -0.915 1.798 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.467 -2.204 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.333 -2.819 1.179 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.403 -1.951 3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.103 -5.042 1.265 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.217 -3.581 3.619 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.917 -6.672 1.718 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.973 -5.940 2.894 1.00 0.00 H new ATOM 131 N LYS A 7 12.762 -1.559 -0.838 1.00 0.00 N ATOM 132 CA LYS A 7 12.852 -1.626 -2.315 1.00 0.00 C ATOM 133 C LYS A 7 13.511 -0.355 -2.854 1.00 0.00 C ATOM 134 O LYS A 7 14.123 -0.359 -3.904 1.00 0.00 O ATOM 135 CB LYS A 7 11.413 -1.726 -2.789 1.00 0.00 C ATOM 136 CG LYS A 7 11.384 -2.180 -4.250 1.00 0.00 C ATOM 137 CD LYS A 7 11.117 -3.685 -4.315 1.00 0.00 C ATOM 138 CE LYS A 7 11.309 -4.173 -5.754 1.00 0.00 C ATOM 139 NZ LYS A 7 11.183 -5.659 -5.691 1.00 0.00 N ATOM 0 H LYS A 7 11.859 -1.825 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 7 13.452 -2.468 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.863 -2.432 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.918 -0.760 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.609 -1.639 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.333 -1.948 -4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.795 -4.215 -3.646 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.103 -3.901 -3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.559 -3.743 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.284 -3.878 -6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.304 -6.058 -6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.914 -6.043 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.243 -5.913 -5.326 1.00 0.00 H new ATOM 153 N ALA A 8 13.392 0.736 -2.142 1.00 0.00 N ATOM 154 CA ALA A 8 14.006 1.996 -2.609 1.00 0.00 C ATOM 155 C ALA A 8 15.489 2.016 -2.269 1.00 0.00 C ATOM 156 O ALA A 8 16.287 1.508 -3.013 1.00 0.00 O ATOM 157 CB ALA A 8 13.258 3.108 -1.873 1.00 0.00 C ATOM 0 H ALA A 8 12.892 0.800 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 8 13.932 2.115 -3.690 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.661 4.076 -2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.199 3.063 -2.125 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.381 2.979 -0.798 1.00 0.00 H new ATOM 163 N LYS A 9 15.858 2.607 -1.161 1.00 0.00 N ATOM 164 CA LYS A 9 17.290 2.683 -0.780 1.00 0.00 C ATOM 165 C LYS A 9 18.064 1.447 -1.252 1.00 0.00 C ATOM 166 O LYS A 9 19.108 1.569 -1.855 1.00 0.00 O ATOM 167 CB LYS A 9 17.265 2.756 0.749 1.00 0.00 C ATOM 168 CG LYS A 9 17.612 4.177 1.198 1.00 0.00 C ATOM 169 CD LYS A 9 16.467 4.742 2.042 1.00 0.00 C ATOM 170 CE LYS A 9 16.401 6.262 1.866 1.00 0.00 C ATOM 171 NZ LYS A 9 17.716 6.765 2.350 1.00 0.00 N ATOM 0 H LYS A 9 15.216 3.044 -0.500 1.00 0.00 H new ATOM 0 HA LYS A 9 17.792 3.536 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.279 2.476 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.978 2.046 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.536 4.171 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.785 4.812 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.522 4.290 1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.619 4.494 3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.235 6.531 0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.579 6.690 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 17.633 7.772 2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.007 6.224 3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.428 6.651 1.601 1.00 0.00 H new ATOM 185 N LYS A 10 17.565 0.268 -0.997 1.00 0.00 N ATOM 186 CA LYS A 10 18.288 -0.961 -1.442 1.00 0.00 C ATOM 187 C LYS A 10 18.963 -0.737 -2.803 1.00 0.00 C ATOM 188 O LYS A 10 20.153 -0.933 -2.953 1.00 0.00 O ATOM 189 CB LYS A 10 17.210 -2.036 -1.550 1.00 0.00 C ATOM 190 CG LYS A 10 17.871 -3.411 -1.662 1.00 0.00 C ATOM 191 CD LYS A 10 16.829 -4.502 -1.409 1.00 0.00 C ATOM 192 CE LYS A 10 17.338 -5.835 -1.963 1.00 0.00 C ATOM 193 NZ LYS A 10 17.359 -6.753 -0.791 1.00 0.00 N ATOM 0 H LYS A 10 16.690 0.101 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 10 19.080 -1.240 -0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.560 -2.003 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.582 -1.850 -2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.310 -3.535 -2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.683 -3.495 -0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.633 -4.591 -0.340 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.885 -4.235 -1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.683 -6.212 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.331 -5.728 -2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.698 -7.690 -1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.995 -6.371 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.399 -6.840 -0.401 1.00 0.00 H new ATOM 207 N LEU A 11 18.216 -0.338 -3.798 1.00 0.00 N ATOM 208 CA LEU A 11 18.815 -0.115 -5.136 1.00 0.00 C ATOM 209 C LEU A 11 19.115 1.377 -5.368 1.00 0.00 C ATOM 210 O LEU A 11 19.862 1.740 -6.254 1.00 0.00 O ATOM 211 CB LEU A 11 17.749 -0.603 -6.118 1.00 0.00 C ATOM 212 CG LEU A 11 17.792 -2.131 -6.212 1.00 0.00 C ATOM 213 CD1 LEU A 11 17.855 -2.743 -4.811 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.532 -2.629 -6.919 1.00 0.00 C ATOM 0 H LEU A 11 17.214 -0.158 -3.736 1.00 0.00 H new ATOM 0 HA LEU A 11 19.764 -0.638 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.762 -0.277 -5.789 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.919 -0.164 -7.101 1.00 0.00 H new ATOM 0 HG LEU A 11 18.678 -2.428 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.885 -3.830 -4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.751 -2.391 -4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.973 -2.445 -4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.559 -3.716 -6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.652 -2.323 -6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.485 -2.203 -7.921 1.00 0.00 H new ATOM 226 N ILE A 12 18.517 2.236 -4.588 1.00 0.00 N ATOM 227 CA ILE A 12 18.722 3.697 -4.752 1.00 0.00 C ATOM 228 C ILE A 12 19.016 4.361 -3.414 1.00 0.00 C ATOM 229 O ILE A 12 18.469 5.396 -3.089 1.00 0.00 O ATOM 230 CB ILE A 12 17.399 4.193 -5.306 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.322 4.091 -4.224 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.000 3.322 -6.493 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.284 5.171 -4.480 1.00 0.00 C ATOM 0 H ILE A 12 17.884 1.978 -3.831 1.00 0.00 H new ATOM 0 HA ILE A 12 19.569 3.926 -5.399 1.00 0.00 H new ATOM 0 HB ILE A 12 17.500 5.231 -5.622 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.857 3.105 -4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.764 4.216 -3.235 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.050 3.671 -6.898 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.768 3.384 -7.264 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.897 2.287 -6.167 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.506 5.116 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.761 6.150 -4.441 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.840 5.023 -5.464 1.00 0.00 H new ATOM 245 N GLU A 13 19.850 3.772 -2.627 1.00 0.00 N ATOM 246 CA GLU A 13 20.139 4.367 -1.301 1.00 0.00 C ATOM 247 C GLU A 13 20.600 5.820 -1.434 1.00 0.00 C ATOM 248 O GLU A 13 20.104 6.649 -0.689 1.00 0.00 O ATOM 249 CB GLU A 13 21.223 3.502 -0.704 1.00 0.00 C ATOM 250 CG GLU A 13 20.517 2.415 0.078 1.00 0.00 C ATOM 251 CD GLU A 13 21.119 2.298 1.479 1.00 0.00 C ATOM 252 OE1 GLU A 13 22.301 2.010 1.571 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.390 2.498 2.436 1.00 0.00 O ATOM 254 OXT GLU A 13 21.440 6.080 -2.280 1.00 0.00 O ATOM 0 H GLU A 13 20.346 2.906 -2.838 1.00 0.00 H new ATOM 0 HA GLU A 13 19.251 4.394 -0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.852 3.074 -1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.874 4.087 -0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.453 2.640 0.149 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.607 1.463 -0.445 1.00 0.00 H new