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+ -163:sc= 0 (180deg=-0.288) USER MOD Single : N 6 GLN : amide:sc= -4.73! C(o=-4.7!,f=-7!) USER MOD Single : N 9 LYS NZ :NH3+ -147:sc= -3.46! (180deg=-3.98!) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 5.871 2.232 -1.781 1.00 0.00 N ATOM 24 CA LYS N 2 6.310 1.696 -0.500 1.00 0.00 C ATOM 25 C LYS N 2 7.142 0.434 -0.713 1.00 0.00 C ATOM 26 O LYS N 2 8.022 0.116 0.085 1.00 0.00 O ATOM 27 CB LYS N 2 5.091 1.380 0.379 1.00 0.00 C ATOM 28 CG LYS N 2 5.402 1.705 1.845 1.00 0.00 C ATOM 29 CD LYS N 2 6.605 0.881 2.314 1.00 0.00 C ATOM 30 CE LYS N 2 6.602 0.792 3.842 1.00 0.00 C ATOM 31 NZ LYS N 2 6.528 2.164 4.420 1.00 0.00 N ATOM 0 HA LYS N 2 6.927 2.442 0.001 1.00 0.00 H new ATOM 0 HB2 LYS N 2 4.231 1.960 0.044 1.00 0.00 H new ATOM 0 HB3 LYS N 2 4.824 0.328 0.280 1.00 0.00 H new ATOM 0 HG2 LYS N 2 5.613 2.769 1.955 1.00 0.00 H new ATOM 0 HG3 LYS N 2 4.535 1.486 2.468 1.00 0.00 H new ATOM 0 HD2 LYS N 2 6.565 -0.119 1.881 1.00 0.00 H new ATOM 0 HD3 LYS N 2 7.531 1.341 1.968 1.00 0.00 H new ATOM 0 HE2 LYS N 2 5.754 0.197 4.181 1.00 0.00 H new ATOM 0 HE3 LYS N 2 7.504 0.288 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 6.812 2.135 5.420 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 7.167 2.796 3.897 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 5.553 2.519 4.347 1.00 0.00 H new ATOM 45 N ARG N 3 6.855 -0.281 -1.797 1.00 0.00 N ATOM 46 CA ARG N 3 7.582 -1.507 -2.105 1.00 0.00 C ATOM 47 C ARG N 3 8.979 -1.189 -2.626 1.00 0.00 C ATOM 48 O ARG N 3 9.957 -1.819 -2.222 1.00 0.00 O ATOM 49 CB ARG N 3 6.816 -2.323 -3.151 1.00 0.00 C ATOM 50 CG ARG N 3 5.643 -3.050 -2.486 1.00 0.00 C ATOM 51 CD ARG N 3 4.629 -2.028 -1.966 1.00 0.00 C ATOM 52 NE ARG N 3 3.345 -2.673 -1.718 1.00 0.00 N ATOM 53 CZ ARG N 3 2.409 -2.081 -0.983 1.00 0.00 C ATOM 54 NH1 ARG N 3 2.629 -0.900 -0.474 1.00 0.00 N ATOM 55 NH2 ARG N 3 1.269 -2.680 -0.773 1.00 0.00 N ATOM 0 H ARG N 3 6.130 -0.035 -2.471 1.00 0.00 H new ATOM 0 HA ARG N 3 7.675 -2.089 -1.188 1.00 0.00 H new ATOM 0 HB2 ARG N 3 6.449 -1.667 -3.940 1.00 0.00 H new ATOM 0 HB3 ARG N 3 7.483 -3.045 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.165 -3.719 -3.201 1.00 0.00 H new ATOM 0 HG3 ARG N 3 6.005 -3.668 -1.664 1.00 0.00 H new ATOM 0 HD2 ARG N 3 4.999 -1.573 -1.047 1.00 0.00 H new ATOM 0 HD3 ARG N 3 4.506 -1.225 -2.692 1.00 0.00 H new ATOM 0 HE ARG N 3 3.162 -3.594 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG N 3 3.519 -0.431 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG N 3 1.911 -0.446 0.090 1.00 0.00 H new ATOM 0 HH21 ARG N 3 1.096 -3.602 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG N 3 0.551 -2.226 -0.209 1.00 0.00 H new ATOM 69 N ILE N 4 9.073 -0.212 -3.524 1.00 0.00 N ATOM 70 CA ILE N 4 10.368 0.163 -4.079 1.00 0.00 C ATOM 71 C ILE N 4 11.196 0.899 -3.032 1.00 0.00 C ATOM 72 O ILE N 4 12.420 0.777 -2.997 1.00 0.00 O ATOM 73 CB ILE N 4 10.181 1.043 -5.320 1.00 0.00 C ATOM 74 CG1 ILE N 4 9.780 2.462 -4.900 1.00 0.00 C ATOM 75 CG2 ILE N 4 9.085 0.445 -6.205 1.00 0.00 C ATOM 76 CD1 ILE N 4 9.362 3.266 -6.134 1.00 0.00 C ATOM 0 H ILE N 4 8.282 0.326 -3.878 1.00 0.00 H new ATOM 0 HA ILE N 4 10.898 -0.744 -4.371 1.00 0.00 H new ATOM 0 HB ILE N 4 11.119 1.086 -5.874 1.00 0.00 H new ATOM 0 HG12 ILE N 4 8.958 2.422 -4.185 1.00 0.00 H new ATOM 0 HG13 ILE N 4 10.614 2.953 -4.399 1.00 0.00 H new ATOM 0 HG21 ILE N 4 8.950 1.069 -7.088 1.00 0.00 H new ATOM 0 HG22 ILE N 4 9.373 -0.561 -6.512 1.00 0.00 H new ATOM 0 HG23 ILE N 4 8.150 0.400 -5.646 1.00 0.00 H new ATOM 0 HD11 ILE N 4 9.078 4.274 -5.832 1.00 0.00 H new ATOM 0 HD12 ILE N 4 10.196 3.318 -6.834 1.00 0.00 H new ATOM 0 HD13 ILE N 4 8.514 2.779 -6.616 1.00 0.00 H new ATOM 88 N VAL N 5 10.518 1.656 -2.176 1.00 0.00 N ATOM 89 CA VAL N 5 11.198 2.403 -1.125 1.00 0.00 C ATOM 90 C VAL N 5 11.747 1.445 -0.071 1.00 0.00 C ATOM 91 O VAL N 5 12.740 1.740 0.594 1.00 0.00 O ATOM 92 CB VAL N 5 10.221 3.390 -0.477 1.00 0.00 C ATOM 93 CG1 VAL N 5 10.821 3.940 0.820 1.00 0.00 C ATOM 94 CG2 VAL N 5 9.949 4.547 -1.445 1.00 0.00 C ATOM 0 H VAL N 5 9.504 1.768 -2.189 1.00 0.00 H new ATOM 0 HA VAL N 5 12.029 2.957 -1.563 1.00 0.00 H new ATOM 0 HB VAL N 5 9.288 2.875 -0.250 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.122 4.641 1.276 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.012 3.118 1.510 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.757 4.453 0.599 1.00 0.00 H new ATOM 0 HG21 VAL N 5 9.254 5.250 -0.986 1.00 0.00 H new ATOM 0 HG22 VAL N 5 10.884 5.058 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL N 5 9.515 4.157 -2.365 1.00 0.00 H new ATOM 104 N GLN N 6 11.093 0.298 0.071 1.00 0.00 N ATOM 105 CA GLN N 6 11.520 -0.702 1.043 1.00 0.00 C ATOM 106 C GLN N 6 12.905 -1.231 0.689 1.00 0.00 C ATOM 107 O GLN N 6 13.745 -1.443 1.563 1.00 0.00 O ATOM 108 CB GLN N 6 10.517 -1.861 1.063 1.00 0.00 C ATOM 109 CG GLN N 6 10.491 -2.503 2.453 1.00 0.00 C ATOM 110 CD GLN N 6 11.874 -3.037 2.808 1.00 0.00 C ATOM 111 OE1 GLN N 6 12.597 -3.519 1.936 1.00 0.00 O ATOM 112 NE2 GLN N 6 12.288 -2.980 4.044 1.00 0.00 N ATOM 0 H GLN N 6 10.269 0.038 -0.471 1.00 0.00 H new ATOM 0 HA GLN N 6 11.563 -0.238 2.028 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.523 -1.498 0.802 1.00 0.00 H new ATOM 0 HB3 GLN N 6 10.792 -2.604 0.315 1.00 0.00 H new ATOM 0 HG2 GLN N 6 10.174 -1.770 3.195 1.00 0.00 H new ATOM 0 HG3 GLN N 6 9.763 -3.314 2.474 1.00 0.00 H new ATOM 0 HE21 GLN N 6 11.687 -2.580 4.765 1.00 0.00 H new ATOM 0 HE22 GLN N 6 13.212 -3.335 4.289 1.00 0.00 H new ATOM 121 N ARG N 7 13.130 -1.450 -0.601 1.00 0.00 N ATOM 122 CA ARG N 7 14.412 -1.965 -1.069 1.00 0.00 C ATOM 123 C ARG N 7 15.536 -0.963 -0.815 1.00 0.00 C ATOM 124 O ARG N 7 16.669 -1.352 -0.529 1.00 0.00 O ATOM 125 CB ARG N 7 14.334 -2.276 -2.566 1.00 0.00 C ATOM 126 CG ARG N 7 13.238 -3.317 -2.820 1.00 0.00 C ATOM 127 CD ARG N 7 13.602 -4.637 -2.130 1.00 0.00 C ATOM 128 NE ARG N 7 13.003 -5.760 -2.843 1.00 0.00 N ATOM 129 CZ ARG N 7 13.418 -7.005 -2.634 1.00 0.00 C ATOM 130 NH1 ARG N 7 14.376 -7.239 -1.779 1.00 0.00 N ATOM 131 NH2 ARG N 7 12.868 -7.994 -3.284 1.00 0.00 N ATOM 0 H ARG N 7 12.446 -1.280 -1.338 1.00 0.00 H new ATOM 0 HA ARG N 7 14.631 -2.877 -0.514 1.00 0.00 H new ATOM 0 HB2 ARG N 7 14.121 -1.365 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG N 7 15.294 -2.651 -2.920 1.00 0.00 H new ATOM 0 HG2 ARG N 7 12.283 -2.951 -2.444 1.00 0.00 H new ATOM 0 HG3 ARG N 7 13.118 -3.478 -3.891 1.00 0.00 H new ATOM 0 HD2 ARG N 7 14.685 -4.753 -2.099 1.00 0.00 H new ATOM 0 HD3 ARG N 7 13.253 -4.624 -1.097 1.00 0.00 H new ATOM 0 HE ARG N 7 12.253 -5.587 -3.513 1.00 0.00 H new ATOM 0 HH11 ARG N 7 14.806 -6.466 -1.271 1.00 0.00 H new ATOM 0 HH12 ARG N 7 14.694 -8.195 -1.619 1.00 0.00 H new ATOM 0 HH21 ARG N 7 12.120 -7.811 -3.953 1.00 0.00 H new ATOM 0 HH22 ARG N 7 13.187 -8.950 -3.124 1.00 0.00 H new ATOM 145 N ILE N 8 15.224 0.324 -0.926 1.00 0.00 N ATOM 146 CA ILE N 8 16.231 1.359 -0.709 1.00 0.00 C ATOM 147 C ILE N 8 16.738 1.329 0.727 1.00 0.00 C ATOM 148 O ILE N 8 17.940 1.283 0.966 1.00 0.00 O ATOM 149 CB ILE N 8 15.640 2.740 -1.011 1.00 0.00 C ATOM 150 CG1 ILE N 8 15.078 2.768 -2.439 1.00 0.00 C ATOM 151 CG2 ILE N 8 16.727 3.808 -0.866 1.00 0.00 C ATOM 152 CD1 ILE N 8 16.156 2.345 -3.444 1.00 0.00 C ATOM 0 H ILE N 8 14.295 0.673 -1.162 1.00 0.00 H new ATOM 0 HA ILE N 8 17.067 1.164 -1.381 1.00 0.00 H new ATOM 0 HB ILE N 8 14.834 2.945 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE N 8 14.220 2.099 -2.513 1.00 0.00 H new ATOM 0 HG13 ILE N 8 14.722 3.770 -2.677 1.00 0.00 H new ATOM 0 HG21 ILE N 8 16.304 4.789 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE N 8 17.115 3.796 0.152 1.00 0.00 H new ATOM 0 HG23 ILE N 8 17.537 3.600 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE N 8 15.743 2.370 -4.452 1.00 0.00 H new ATOM 0 HD12 ILE N 8 17.001 3.031 -3.381 1.00 0.00 H new ATOM 0 HD13 ILE N 8 16.491 1.334 -3.214 1.00 0.00 H new ATOM 164 N LYS N 9 15.821 1.347 1.681 1.00 0.00 N ATOM 165 CA LYS N 9 16.209 1.318 3.087 1.00 0.00 C ATOM 166 C LYS N 9 17.096 0.110 3.358 1.00 0.00 C ATOM 167 O LYS N 9 18.001 0.159 4.191 1.00 0.00 O ATOM 168 CB LYS N 9 14.954 1.291 3.974 1.00 0.00 C ATOM 169 CG LYS N 9 14.636 -0.140 4.428 1.00 0.00 C ATOM 170 CD LYS N 9 13.210 -0.200 4.984 1.00 0.00 C ATOM 171 CE LYS N 9 13.005 0.918 6.010 1.00 0.00 C ATOM 172 NZ LYS N 9 14.183 0.980 6.921 1.00 0.00 N ATOM 0 H LYS N 9 14.815 1.381 1.514 1.00 0.00 H new ATOM 0 HA LYS N 9 16.778 2.217 3.324 1.00 0.00 H new ATOM 0 HB2 LYS N 9 15.106 1.928 4.845 1.00 0.00 H new ATOM 0 HB3 LYS N 9 14.106 1.699 3.424 1.00 0.00 H new ATOM 0 HG2 LYS N 9 14.739 -0.829 3.590 1.00 0.00 H new ATOM 0 HG3 LYS N 9 15.348 -0.457 5.191 1.00 0.00 H new ATOM 0 HD2 LYS N 9 12.489 -0.098 4.173 1.00 0.00 H new ATOM 0 HD3 LYS N 9 13.032 -1.170 5.449 1.00 0.00 H new ATOM 0 HE2 LYS N 9 12.875 1.873 5.501 1.00 0.00 H new ATOM 0 HE3 LYS N 9 12.097 0.736 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 13.873 1.273 7.870 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 14.629 0.042 6.976 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 14.870 1.669 6.553 1.00 0.00 H new ATOM 186 N ASP N 10 16.832 -0.967 2.634 1.00 0.00 N ATOM 187 CA ASP N 10 17.610 -2.189 2.780 1.00 0.00 C ATOM 188 C ASP N 10 18.992 -2.006 2.165 1.00 0.00 C ATOM 189 O ASP N 10 19.951 -2.675 2.548 1.00 0.00 O ATOM 190 CB ASP N 10 16.891 -3.358 2.102 1.00 0.00 C ATOM 191 CG ASP N 10 17.474 -4.681 2.586 1.00 0.00 C ATOM 192 OD1 ASP N 10 18.502 -5.079 2.065 1.00 0.00 O ATOM 193 OD2 ASP N 10 16.882 -5.277 3.471 1.00 0.00 O ATOM 0 H ASP N 10 16.086 -1.020 1.940 1.00 0.00 H new ATOM 0 HA ASP N 10 17.719 -2.409 3.842 1.00 0.00 H new ATOM 0 HB2 ASP N 10 15.825 -3.318 2.325 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.994 -3.280 1.020 1.00 0.00 H new ATOM 198 N PHE N 11 19.087 -1.099 1.202 1.00 0.00 N ATOM 199 CA PHE N 11 20.357 -0.838 0.543 1.00 0.00 C ATOM 200 C PHE N 11 21.311 -0.118 1.500 1.00 0.00 C ATOM 201 O PHE N 11 22.449 -0.550 1.685 1.00 0.00 O ATOM 202 CB PHE N 11 20.117 -0.013 -0.731 1.00 0.00 C ATOM 203 CG PHE N 11 21.366 0.739 -1.131 1.00 0.00 C ATOM 204 CD1 PHE N 11 22.624 0.138 -1.009 1.00 0.00 C ATOM 205 CD2 PHE N 11 21.258 2.042 -1.634 1.00 0.00 C ATOM 206 CE1 PHE N 11 23.774 0.840 -1.387 1.00 0.00 C ATOM 207 CE2 PHE N 11 22.408 2.743 -2.013 1.00 0.00 C ATOM 208 CZ PHE N 11 23.666 2.143 -1.889 1.00 0.00 C ATOM 0 H PHE N 11 18.307 -0.537 0.863 1.00 0.00 H new ATOM 0 HA PHE N 11 20.821 -1.783 0.259 1.00 0.00 H new ATOM 0 HB2 PHE N 11 19.809 -0.672 -1.543 1.00 0.00 H new ATOM 0 HB3 PHE N 11 19.302 0.691 -0.565 1.00 0.00 H new ATOM 0 HD1 PHE N 11 22.707 -0.867 -0.623 1.00 0.00 H new ATOM 0 HD2 PHE N 11 20.287 2.505 -1.729 1.00 0.00 H new ATOM 0 HE1 PHE N 11 24.745 0.377 -1.292 1.00 0.00 H new ATOM 0 HE2 PHE N 11 22.325 3.747 -2.401 1.00 0.00 H new ATOM 0 HZ PHE N 11 24.554 2.685 -2.180 1.00 0.00 H new ATOM 218 N LEU N 12 20.851 0.975 2.109 1.00 0.00 N ATOM 219 CA LEU N 12 21.686 1.720 3.036 1.00 0.00 C ATOM 220 C LEU N 12 21.832 0.985 4.365 1.00 0.00 C ATOM 221 O LEU N 12 22.893 1.023 4.988 1.00 0.00 O ATOM 222 CB LEU N 12 21.075 3.094 3.297 1.00 0.00 C ATOM 223 CG LEU N 12 20.841 3.851 1.983 1.00 0.00 C ATOM 224 CD1 LEU N 12 22.088 3.782 1.099 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.644 3.259 1.234 1.00 0.00 C ATOM 0 H LEU N 12 19.915 1.357 1.976 1.00 0.00 H new ATOM 0 HA LEU N 12 22.672 1.826 2.583 1.00 0.00 H new ATOM 0 HB2 LEU N 12 20.130 2.981 3.829 1.00 0.00 H new ATOM 0 HB3 LEU N 12 21.736 3.673 3.942 1.00 0.00 H new ATOM 0 HG LEU N 12 20.632 4.894 2.220 1.00 0.00 H new ATOM 0 HD11 LEU N 12 21.906 4.324 0.171 1.00 0.00 H new ATOM 0 HD12 LEU N 12 22.931 4.233 1.623 1.00 0.00 H new ATOM 0 HD13 LEU N 12 22.316 2.740 0.873 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.490 3.806 0.304 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.838 2.210 1.010 1.00 0.00 H new ATOM 0 HD23 LEU N 12 18.751 3.339 1.854 1.00 0.00 H new ATOM 237 N ARG N 13 20.766 0.321 4.796 1.00 0.00 N ATOM 238 CA ARG N 13 20.792 -0.415 6.056 1.00 0.00 C ATOM 239 C ARG N 13 20.576 -1.891 5.785 1.00 0.00 C ATOM 240 O ARG N 13 20.997 -2.744 6.566 1.00 0.00 O ATOM 241 CB ARG N 13 19.692 0.106 6.990 1.00 0.00 C ATOM 242 CG ARG N 13 20.070 -0.182 8.453 1.00 0.00 C ATOM 243 CD ARG N 13 18.810 -0.484 9.273 1.00 0.00 C ATOM 244 NE ARG N 13 17.670 0.301 8.793 1.00 0.00 N ATOM 245 CZ ARG N 13 17.755 1.608 8.554 1.00 0.00 C ATOM 246 NH1 ARG N 13 18.846 2.263 8.844 1.00 0.00 N ATOM 247 NH2 ARG N 13 16.730 2.244 8.058 1.00 0.00 N ATOM 0 H ARG N 13 19.878 0.276 4.296 1.00 0.00 H new ATOM 0 HA ARG N 13 21.761 -0.272 6.535 1.00 0.00 H new ATOM 0 HB2 ARG N 13 19.556 1.178 6.844 1.00 0.00 H new ATOM 0 HB3 ARG N 13 18.742 -0.371 6.750 1.00 0.00 H new ATOM 0 HG2 ARG N 13 20.755 -1.028 8.500 1.00 0.00 H new ATOM 0 HG3 ARG N 13 20.593 0.675 8.877 1.00 0.00 H new ATOM 0 HD2 ARG N 13 18.577 -1.547 9.209 1.00 0.00 H new ATOM 0 HD3 ARG N 13 18.993 -0.260 10.324 1.00 0.00 H new ATOM 0 HE ARG N 13 16.779 -0.171 8.636 1.00 0.00 H new ATOM 0 HH11 ARG N 13 19.640 1.774 9.256 1.00 0.00 H new ATOM 0 HH12 ARG N 13 18.904 3.264 8.658 1.00 0.00 H new ATOM 0 HH21 ARG N 13 15.867 1.740 7.854 1.00 0.00 H new ATOM 0 HH22 ARG N 13 16.792 3.245 7.874 1.00 0.00 H new