USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 : N 2 LYS NZ :NH3+ -150:sc= -0.209 (180deg=-1.3!) USER MOD Single : N 6 GLN : amide:sc= -1.8! X(o=-1.8!,f=-1.5) USER MOD Single : N 9 LYS NZ :NH3+ 173:sc= -3.18! (180deg=-3.25!) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 5.588 -0.870 -0.104 1.00 0.00 N ATOM 24 CA LYS N 2 6.348 0.306 -0.507 1.00 0.00 C ATOM 25 C LYS N 2 7.181 0.826 0.660 1.00 0.00 C ATOM 26 O LYS N 2 8.239 1.424 0.463 1.00 0.00 O ATOM 27 CB LYS N 2 5.396 1.403 -0.991 1.00 0.00 C ATOM 28 CG LYS N 2 4.915 1.080 -2.409 1.00 0.00 C ATOM 29 CD LYS N 2 4.331 -0.334 -2.446 1.00 0.00 C ATOM 30 CE LYS N 2 3.490 -0.507 -3.712 1.00 0.00 C ATOM 31 NZ LYS N 2 2.382 0.489 -3.713 1.00 0.00 N ATOM 0 HA LYS N 2 7.017 0.025 -1.320 1.00 0.00 H new ATOM 0 HB2 LYS N 2 4.543 1.482 -0.316 1.00 0.00 H new ATOM 0 HB3 LYS N 2 5.902 2.368 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS N 2 4.162 1.803 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS N 2 5.744 1.160 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS N 2 5.134 -1.071 -2.427 1.00 0.00 H new ATOM 0 HD3 LYS N 2 3.717 -0.508 -1.562 1.00 0.00 H new ATOM 0 HE2 LYS N 2 4.113 -0.374 -4.596 1.00 0.00 H new ATOM 0 HE3 LYS N 2 3.085 -1.518 -3.757 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 1.564 0.098 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 2.108 0.704 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 2.699 1.361 -4.183 1.00 0.00 H new ATOM 45 N ARG N 3 6.694 0.596 1.875 1.00 0.00 N ATOM 46 CA ARG N 3 7.399 1.048 3.068 1.00 0.00 C ATOM 47 C ARG N 3 8.650 0.209 3.308 1.00 0.00 C ATOM 48 O ARG N 3 9.731 0.749 3.545 1.00 0.00 O ATOM 49 CB ARG N 3 6.478 0.955 4.286 1.00 0.00 C ATOM 50 CG ARG N 3 7.058 1.784 5.434 1.00 0.00 C ATOM 51 CD ARG N 3 6.305 1.463 6.726 1.00 0.00 C ATOM 52 NE ARG N 3 6.669 2.409 7.774 1.00 0.00 N ATOM 53 CZ ARG N 3 5.932 2.533 8.872 1.00 0.00 C ATOM 54 NH1 ARG N 3 4.862 1.802 9.024 1.00 0.00 N ATOM 55 NH2 ARG N 3 6.277 3.384 9.799 1.00 0.00 N ATOM 0 H ARG N 3 5.820 0.103 2.059 1.00 0.00 H new ATOM 0 HA ARG N 3 7.698 2.085 2.916 1.00 0.00 H new ATOM 0 HB2 ARG N 3 5.482 1.317 4.030 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.370 -0.085 4.594 1.00 0.00 H new ATOM 0 HG2 ARG N 3 8.119 1.565 5.555 1.00 0.00 H new ATOM 0 HG3 ARG N 3 6.976 2.847 5.207 1.00 0.00 H new ATOM 0 HD2 ARG N 3 5.230 1.503 6.548 1.00 0.00 H new ATOM 0 HD3 ARG N 3 6.537 0.448 7.047 1.00 0.00 H new ATOM 0 HE ARG N 3 7.503 2.985 7.662 1.00 0.00 H new ATOM 0 HH11 ARG N 3 4.592 1.136 8.300 1.00 0.00 H new ATOM 0 HH12 ARG N 3 4.295 1.896 9.867 1.00 0.00 H new ATOM 0 HH21 ARG N 3 7.114 3.955 9.681 1.00 0.00 H new ATOM 0 HH22 ARG N 3 5.710 3.478 10.642 1.00 0.00 H new ATOM 69 N ILE N 4 8.502 -1.111 3.243 1.00 0.00 N ATOM 70 CA ILE N 4 9.640 -1.998 3.456 1.00 0.00 C ATOM 71 C ILE N 4 10.599 -1.915 2.276 1.00 0.00 C ATOM 72 O ILE N 4 11.813 -2.043 2.438 1.00 0.00 O ATOM 73 CB ILE N 4 9.161 -3.440 3.643 1.00 0.00 C ATOM 74 CG1 ILE N 4 8.675 -4.005 2.303 1.00 0.00 C ATOM 75 CG2 ILE N 4 8.012 -3.466 4.652 1.00 0.00 C ATOM 76 CD1 ILE N 4 8.012 -5.368 2.525 1.00 0.00 C ATOM 0 H ILE N 4 7.620 -1.584 3.048 1.00 0.00 H new ATOM 0 HA ILE N 4 10.164 -1.683 4.358 1.00 0.00 H new ATOM 0 HB ILE N 4 9.987 -4.049 4.011 1.00 0.00 H new ATOM 0 HG12 ILE N 4 7.966 -3.316 1.843 1.00 0.00 H new ATOM 0 HG13 ILE N 4 9.514 -4.106 1.615 1.00 0.00 H new ATOM 0 HG21 ILE N 4 7.669 -4.492 4.787 1.00 0.00 H new ATOM 0 HG22 ILE N 4 8.358 -3.070 5.607 1.00 0.00 H new ATOM 0 HG23 ILE N 4 7.189 -2.854 4.282 1.00 0.00 H new ATOM 0 HD11 ILE N 4 7.668 -5.765 1.570 1.00 0.00 H new ATOM 0 HD12 ILE N 4 8.733 -6.056 2.966 1.00 0.00 H new ATOM 0 HD13 ILE N 4 7.162 -5.254 3.197 1.00 0.00 H new ATOM 88 N VAL N 5 10.046 -1.692 1.089 1.00 0.00 N ATOM 89 CA VAL N 5 10.862 -1.583 -0.112 1.00 0.00 C ATOM 90 C VAL N 5 11.683 -0.300 -0.067 1.00 0.00 C ATOM 91 O VAL N 5 12.774 -0.228 -0.633 1.00 0.00 O ATOM 92 CB VAL N 5 9.963 -1.585 -1.352 1.00 0.00 C ATOM 93 CG1 VAL N 5 10.767 -1.133 -2.575 1.00 0.00 C ATOM 94 CG2 VAL N 5 9.419 -2.999 -1.590 1.00 0.00 C ATOM 0 H VAL N 5 9.044 -1.584 0.934 1.00 0.00 H new ATOM 0 HA VAL N 5 11.539 -2.435 -0.162 1.00 0.00 H new ATOM 0 HB VAL N 5 9.132 -0.898 -1.194 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.124 -1.136 -3.455 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.148 -0.126 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.602 -1.815 -2.734 1.00 0.00 H new ATOM 0 HG21 VAL N 5 8.779 -2.999 -2.473 1.00 0.00 H new ATOM 0 HG22 VAL N 5 10.250 -3.687 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.840 -3.317 -0.723 1.00 0.00 H new ATOM 104 N GLN N 6 11.152 0.708 0.616 1.00 0.00 N ATOM 105 CA GLN N 6 11.844 1.984 0.737 1.00 0.00 C ATOM 106 C GLN N 6 13.182 1.791 1.438 1.00 0.00 C ATOM 107 O GLN N 6 14.206 2.318 1.006 1.00 0.00 O ATOM 108 CB GLN N 6 10.984 2.963 1.543 1.00 0.00 C ATOM 109 CG GLN N 6 11.400 4.403 1.227 1.00 0.00 C ATOM 110 CD GLN N 6 10.837 4.828 -0.125 1.00 0.00 C ATOM 111 OE1 GLN N 6 11.498 5.547 -0.874 1.00 0.00 O ATOM 112 NE2 GLN N 6 9.647 4.428 -0.484 1.00 0.00 N ATOM 0 H GLN N 6 10.250 0.666 1.091 1.00 0.00 H new ATOM 0 HA GLN N 6 12.018 2.386 -0.261 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.931 2.818 1.303 1.00 0.00 H new ATOM 0 HB3 GLN N 6 11.098 2.768 2.609 1.00 0.00 H new ATOM 0 HG2 GLN N 6 11.039 5.073 2.007 1.00 0.00 H new ATOM 0 HG3 GLN N 6 12.487 4.482 1.218 1.00 0.00 H new ATOM 0 HE21 GLN N 6 9.100 3.832 0.138 1.00 0.00 H new ATOM 0 HE22 GLN N 6 9.264 4.711 -1.386 1.00 0.00 H new ATOM 121 N ARG N 7 13.158 1.030 2.525 1.00 0.00 N ATOM 122 CA ARG N 7 14.370 0.768 3.293 1.00 0.00 C ATOM 123 C ARG N 7 15.390 0.000 2.458 1.00 0.00 C ATOM 124 O ARG N 7 16.565 0.362 2.408 1.00 0.00 O ATOM 125 CB ARG N 7 14.025 -0.038 4.551 1.00 0.00 C ATOM 126 CG ARG N 7 13.431 0.892 5.619 1.00 0.00 C ATOM 127 CD ARG N 7 14.553 1.466 6.494 1.00 0.00 C ATOM 128 NE ARG N 7 15.792 1.568 5.731 1.00 0.00 N ATOM 129 CZ ARG N 7 16.802 2.319 6.158 1.00 0.00 C ATOM 130 NH1 ARG N 7 16.694 2.985 7.275 1.00 0.00 N ATOM 131 NH2 ARG N 7 17.902 2.391 5.459 1.00 0.00 N ATOM 0 H ARG N 7 12.317 0.585 2.894 1.00 0.00 H new ATOM 0 HA ARG N 7 14.806 1.725 3.579 1.00 0.00 H new ATOM 0 HB2 ARG N 7 13.313 -0.826 4.305 1.00 0.00 H new ATOM 0 HB3 ARG N 7 14.920 -0.526 4.938 1.00 0.00 H new ATOM 0 HG2 ARG N 7 12.879 1.702 5.142 1.00 0.00 H new ATOM 0 HG3 ARG N 7 12.721 0.343 6.237 1.00 0.00 H new ATOM 0 HD2 ARG N 7 14.266 2.449 6.866 1.00 0.00 H new ATOM 0 HD3 ARG N 7 14.706 0.828 7.365 1.00 0.00 H new ATOM 0 HE ARG N 7 15.885 1.054 4.855 1.00 0.00 H new ATOM 0 HH11 ARG N 7 15.834 2.929 7.821 1.00 0.00 H new ATOM 0 HH12 ARG N 7 17.469 3.561 7.602 1.00 0.00 H new ATOM 0 HH21 ARG N 7 17.986 1.871 4.586 1.00 0.00 H new ATOM 0 HH22 ARG N 7 18.677 2.967 5.786 1.00 0.00 H new ATOM 145 N ILE N 8 14.933 -1.065 1.812 1.00 0.00 N ATOM 146 CA ILE N 8 15.816 -1.883 0.987 1.00 0.00 C ATOM 147 C ILE N 8 16.387 -1.074 -0.167 1.00 0.00 C ATOM 148 O ILE N 8 17.574 -1.151 -0.452 1.00 0.00 O ATOM 149 CB ILE N 8 15.055 -3.091 0.439 1.00 0.00 C ATOM 150 CG1 ILE N 8 14.533 -3.934 1.605 1.00 0.00 C ATOM 151 CG2 ILE N 8 15.994 -3.939 -0.421 1.00 0.00 C ATOM 152 CD1 ILE N 8 13.592 -5.016 1.073 1.00 0.00 C ATOM 0 H ILE N 8 13.964 -1.382 1.842 1.00 0.00 H new ATOM 0 HA ILE N 8 16.640 -2.226 1.612 1.00 0.00 H new ATOM 0 HB ILE N 8 14.217 -2.748 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE N 8 15.366 -4.392 2.138 1.00 0.00 H new ATOM 0 HG13 ILE N 8 14.008 -3.300 2.319 1.00 0.00 H new ATOM 0 HG21 ILE N 8 15.452 -4.800 -0.812 1.00 0.00 H new ATOM 0 HG22 ILE N 8 16.369 -3.339 -1.251 1.00 0.00 H new ATOM 0 HG23 ILE N 8 16.832 -4.283 0.186 1.00 0.00 H new ATOM 0 HD11 ILE N 8 13.221 -5.616 1.904 1.00 0.00 H new ATOM 0 HD12 ILE N 8 12.752 -4.548 0.560 1.00 0.00 H new ATOM 0 HD13 ILE N 8 14.132 -5.657 0.376 1.00 0.00 H new ATOM 164 N LYS N 9 15.543 -0.296 -0.827 1.00 0.00 N ATOM 165 CA LYS N 9 16.002 0.520 -1.942 1.00 0.00 C ATOM 166 C LYS N 9 16.811 1.703 -1.417 1.00 0.00 C ATOM 167 O LYS N 9 17.792 2.121 -2.032 1.00 0.00 O ATOM 168 CB LYS N 9 14.796 0.996 -2.766 1.00 0.00 C ATOM 169 CG LYS N 9 15.161 2.237 -3.600 1.00 0.00 C ATOM 170 CD LYS N 9 14.740 3.508 -2.847 1.00 0.00 C ATOM 171 CE LYS N 9 13.277 3.858 -3.171 1.00 0.00 C ATOM 172 NZ LYS N 9 12.580 2.675 -3.755 1.00 0.00 N ATOM 0 H LYS N 9 14.549 -0.212 -0.614 1.00 0.00 H new ATOM 0 HA LYS N 9 16.647 -0.073 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS N 9 14.461 0.195 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS N 9 13.965 1.231 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS N 9 16.234 2.255 -3.793 1.00 0.00 H new ATOM 0 HG3 LYS N 9 14.664 2.195 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS N 9 14.857 3.359 -1.774 1.00 0.00 H new ATOM 0 HD3 LYS N 9 15.390 4.337 -3.126 1.00 0.00 H new ATOM 0 HE2 LYS N 9 12.764 4.181 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS N 9 13.242 4.692 -3.872 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 11.567 2.885 -3.859 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 12.986 2.458 -4.687 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 12.700 1.856 -3.126 1.00 0.00 H new ATOM 186 N ASP N 10 16.404 2.223 -0.266 1.00 0.00 N ATOM 187 CA ASP N 10 17.107 3.341 0.349 1.00 0.00 C ATOM 188 C ASP N 10 18.507 2.908 0.767 1.00 0.00 C ATOM 189 O ASP N 10 19.415 3.725 0.882 1.00 0.00 O ATOM 190 CB ASP N 10 16.337 3.840 1.574 1.00 0.00 C ATOM 191 CG ASP N 10 17.153 4.897 2.310 1.00 0.00 C ATOM 192 OD1 ASP N 10 17.662 5.789 1.651 1.00 0.00 O ATOM 193 OD2 ASP N 10 17.258 4.799 3.521 1.00 0.00 O ATOM 0 H ASP N 10 15.595 1.890 0.258 1.00 0.00 H new ATOM 0 HA ASP N 10 17.182 4.150 -0.378 1.00 0.00 H new ATOM 0 HB2 ASP N 10 15.379 4.258 1.266 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.120 3.006 2.242 1.00 0.00 H new ATOM 198 N PHE N 11 18.661 1.613 1.014 1.00 0.00 N ATOM 199 CA PHE N 11 19.942 1.061 1.440 1.00 0.00 C ATOM 200 C PHE N 11 21.014 1.221 0.352 1.00 0.00 C ATOM 201 O PHE N 11 22.103 1.726 0.621 1.00 0.00 O ATOM 202 CB PHE N 11 19.736 -0.418 1.805 1.00 0.00 C ATOM 203 CG PHE N 11 21.011 -1.213 1.645 1.00 0.00 C ATOM 204 CD1 PHE N 11 22.239 -0.671 2.038 1.00 0.00 C ATOM 205 CD2 PHE N 11 20.956 -2.507 1.111 1.00 0.00 C ATOM 206 CE1 PHE N 11 23.411 -1.421 1.894 1.00 0.00 C ATOM 207 CE2 PHE N 11 22.126 -3.257 0.968 1.00 0.00 C ATOM 208 CZ PHE N 11 23.356 -2.714 1.359 1.00 0.00 C ATOM 0 H PHE N 11 17.914 0.924 0.927 1.00 0.00 H new ATOM 0 HA PHE N 11 20.301 1.609 2.311 1.00 0.00 H new ATOM 0 HB2 PHE N 11 19.386 -0.494 2.834 1.00 0.00 H new ATOM 0 HB3 PHE N 11 18.958 -0.845 1.172 1.00 0.00 H new ATOM 0 HD1 PHE N 11 22.282 0.325 2.452 1.00 0.00 H new ATOM 0 HD2 PHE N 11 20.007 -2.926 0.809 1.00 0.00 H new ATOM 0 HE1 PHE N 11 24.360 -1.002 2.196 1.00 0.00 H new ATOM 0 HE2 PHE N 11 22.082 -4.254 0.556 1.00 0.00 H new ATOM 0 HZ PHE N 11 24.262 -3.292 1.248 1.00 0.00 H new ATOM 218 N LEU N 12 20.712 0.781 -0.868 1.00 0.00 N ATOM 219 CA LEU N 12 21.672 0.876 -1.963 1.00 0.00 C ATOM 220 C LEU N 12 21.940 2.323 -2.366 1.00 0.00 C ATOM 221 O LEU N 12 23.033 2.652 -2.825 1.00 0.00 O ATOM 222 CB LEU N 12 21.141 0.125 -3.180 1.00 0.00 C ATOM 223 CG LEU N 12 20.796 -1.323 -2.817 1.00 0.00 C ATOM 224 CD1 LEU N 12 21.958 -1.969 -2.056 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.531 -1.370 -1.957 1.00 0.00 C ATOM 0 H LEU N 12 19.818 0.359 -1.121 1.00 0.00 H new ATOM 0 HA LEU N 12 22.606 0.436 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU N 12 20.255 0.629 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU N 12 21.887 0.138 -3.975 1.00 0.00 H new ATOM 0 HG LEU N 12 20.620 -1.876 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU N 12 21.701 -2.998 -1.804 1.00 0.00 H new ATOM 0 HD12 LEU N 12 22.851 -1.961 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU N 12 22.150 -1.408 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.299 -2.405 -1.707 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.693 -0.803 -1.040 1.00 0.00 H new ATOM 0 HD23 LEU N 12 18.699 -0.935 -2.510 1.00 0.00 H new ATOM 237 N ARG N 13 20.941 3.180 -2.201 1.00 0.00 N ATOM 238 CA ARG N 13 21.083 4.588 -2.561 1.00 0.00 C ATOM 239 C ARG N 13 20.809 5.447 -1.340 1.00 0.00 C ATOM 240 O ARG N 13 20.475 6.625 -1.461 1.00 0.00 O ATOM 241 CB ARG N 13 20.099 4.943 -3.689 1.00 0.00 C ATOM 242 CG ARG N 13 20.833 5.650 -4.836 1.00 0.00 C ATOM 243 CD ARG N 13 21.282 7.043 -4.385 1.00 0.00 C ATOM 244 NE ARG N 13 20.142 7.951 -4.333 1.00 0.00 N ATOM 245 CZ ARG N 13 20.215 9.108 -3.684 1.00 0.00 C ATOM 246 NH1 ARG N 13 21.321 9.448 -3.079 1.00 0.00 N ATOM 247 NH2 ARG N 13 19.182 9.905 -3.652 1.00 0.00 N ATOM 0 H ARG N 13 20.028 2.929 -1.823 1.00 0.00 H new ATOM 0 HA ARG N 13 22.098 4.773 -2.913 1.00 0.00 H new ATOM 0 HB2 ARG N 13 19.619 4.037 -4.060 1.00 0.00 H new ATOM 0 HB3 ARG N 13 19.309 5.587 -3.302 1.00 0.00 H new ATOM 0 HG2 ARG N 13 21.697 5.062 -5.144 1.00 0.00 H new ATOM 0 HG3 ARG N 13 20.178 5.732 -5.703 1.00 0.00 H new ATOM 0 HD2 ARG N 13 21.751 6.981 -3.403 1.00 0.00 H new ATOM 0 HD3 ARG N 13 22.033 7.431 -5.073 1.00 0.00 H new ATOM 0 HE ARG N 13 19.274 7.693 -4.803 1.00 0.00 H new ATOM 0 HH11 ARG N 13 22.129 8.825 -3.105 1.00 0.00 H new ATOM 0 HH12 ARG N 13 21.377 10.336 -2.581 1.00 0.00 H new ATOM 0 HH21 ARG N 13 18.318 9.640 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG N 13 19.238 10.793 -3.154 1.00 0.00 H new