USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.311 F(o=-1.5,f=-0.31) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.690 -0.217 1.506 1.00 0.00 N ATOM 94 CA GLU A 7 -13.856 -0.704 2.634 1.00 0.00 C ATOM 95 C GLU A 7 -12.518 -1.196 2.084 1.00 0.00 C ATOM 96 O GLU A 7 -11.483 -0.988 2.682 1.00 0.00 O ATOM 97 CB GLU A 7 -14.611 -1.836 3.376 1.00 0.00 C ATOM 98 CG GLU A 7 -14.594 -1.587 4.888 1.00 0.00 C ATOM 99 CD GLU A 7 -15.247 -2.768 5.609 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.318 -3.832 5.016 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.663 -2.589 6.742 1.00 0.00 O ATOM 0 HA GLU A 7 -13.664 0.100 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.640 -1.889 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.148 -2.797 3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.568 -1.458 5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.127 -0.665 5.121 1.00 0.00 H new ATOM 108 N GLN A 8 -12.516 -1.826 0.941 1.00 0.00 N ATOM 109 CA GLN A 8 -11.223 -2.293 0.374 1.00 0.00 C ATOM 110 C GLN A 8 -10.256 -1.108 0.366 1.00 0.00 C ATOM 111 O GLN A 8 -9.117 -1.220 0.749 1.00 0.00 O ATOM 112 CB GLN A 8 -11.434 -2.817 -1.050 1.00 0.00 C ATOM 113 CG GLN A 8 -12.750 -3.603 -1.115 1.00 0.00 C ATOM 114 CD GLN A 8 -12.753 -4.502 -2.354 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.241 -4.118 -3.398 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.223 -5.693 -2.279 1.00 0.00 N ATOM 0 H GLN A 8 -13.344 -2.035 0.382 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.815 -3.105 0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.459 -1.986 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.601 -3.457 -1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.869 -4.207 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.595 -2.915 -1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.813 -6.015 -1.402 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.219 -6.302 -3.097 1.00 0.00 H new ATOM 125 N VAL A 9 -10.727 0.036 -0.042 1.00 0.00 N ATOM 126 CA VAL A 9 -9.868 1.253 -0.049 1.00 0.00 C ATOM 127 C VAL A 9 -9.127 1.348 1.277 1.00 0.00 C ATOM 128 O VAL A 9 -7.936 1.138 1.370 1.00 0.00 O ATOM 129 CB VAL A 9 -10.758 2.491 -0.170 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.894 3.753 -0.172 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.594 2.398 -1.445 1.00 0.00 C ATOM 0 H VAL A 9 -11.680 0.182 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.166 1.196 -0.881 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.434 2.542 0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.533 4.632 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.327 3.807 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.205 3.721 -1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.228 3.281 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.933 2.341 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.219 1.506 -1.406 1.00 0.00 H new ATOM 141 N ASP A 10 -9.850 1.656 2.308 1.00 0.00 N ATOM 142 CA ASP A 10 -9.242 1.776 3.655 1.00 0.00 C ATOM 143 C ASP A 10 -8.304 0.599 3.903 1.00 0.00 C ATOM 144 O ASP A 10 -7.293 0.733 4.558 1.00 0.00 O ATOM 145 CB ASP A 10 -10.380 1.788 4.668 1.00 0.00 C ATOM 146 CG ASP A 10 -9.820 1.679 6.088 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.662 0.565 6.559 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.559 2.713 6.682 1.00 0.00 O ATOM 0 H ASP A 10 -10.854 1.833 2.275 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.655 2.690 3.743 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.958 2.706 4.566 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.060 0.959 4.472 1.00 0.00 H new ATOM 153 N LYS A 11 -8.611 -0.542 3.361 1.00 0.00 N ATOM 154 CA LYS A 11 -7.712 -1.712 3.541 1.00 0.00 C ATOM 155 C LYS A 11 -6.563 -1.577 2.550 1.00 0.00 C ATOM 156 O LYS A 11 -5.425 -1.848 2.859 1.00 0.00 O ATOM 157 CB LYS A 11 -8.469 -3.011 3.262 1.00 0.00 C ATOM 158 CG LYS A 11 -9.606 -3.182 4.268 1.00 0.00 C ATOM 159 CD LYS A 11 -10.316 -4.515 4.014 1.00 0.00 C ATOM 160 CE LYS A 11 -11.670 -4.518 4.722 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.196 -5.911 4.782 1.00 0.00 N ATOM 0 H LYS A 11 -9.445 -0.716 2.801 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.341 -1.740 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.869 -2.997 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.787 -3.859 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.214 -3.155 5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.313 -2.358 4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.454 -4.667 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.703 -5.340 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.567 -4.113 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.372 -3.875 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.118 -5.914 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.309 -6.281 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.529 -6.512 5.307 1.00 0.00 H new ATOM 175 N LEU A 12 -6.852 -1.140 1.360 1.00 0.00 N ATOM 176 CA LEU A 12 -5.783 -0.964 0.359 1.00 0.00 C ATOM 177 C LEU A 12 -4.762 -0.011 0.947 1.00 0.00 C ATOM 178 O LEU A 12 -3.597 -0.332 1.057 1.00 0.00 O ATOM 179 CB LEU A 12 -6.389 -0.386 -0.897 1.00 0.00 C ATOM 180 CG LEU A 12 -7.220 -1.419 -1.720 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.589 -1.559 -3.092 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.288 -2.831 -1.108 1.00 0.00 C ATOM 0 H LEU A 12 -7.790 -0.897 1.041 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.303 -1.911 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.031 0.453 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.592 0.011 -1.526 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.237 -1.029 -1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.157 -2.278 -3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.594 -0.592 -3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.562 -1.908 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.886 -3.477 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.281 -3.238 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.745 -2.778 -0.120 1.00 0.00 H new ATOM 194 N ILE A 13 -5.205 1.149 1.360 1.00 0.00 N ATOM 195 CA ILE A 13 -4.300 2.135 1.999 1.00 0.00 C ATOM 196 C ILE A 13 -3.299 1.391 2.894 1.00 0.00 C ATOM 197 O ILE A 13 -2.102 1.572 2.793 1.00 0.00 O ATOM 198 CB ILE A 13 -5.191 3.065 2.834 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.630 4.263 1.989 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.454 3.555 4.084 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.492 3.807 0.813 1.00 0.00 C ATOM 0 H ILE A 13 -6.175 1.454 1.277 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.732 2.708 1.266 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.069 2.502 3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.191 4.964 2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.753 4.794 1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.108 4.212 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.170 2.700 4.697 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.559 4.102 3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.793 4.674 0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.919 3.124 0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.379 3.297 1.188 1.00 0.00 H new ATOM 213 N GLN A 14 -3.787 0.539 3.754 1.00 0.00 N ATOM 214 CA GLN A 14 -2.870 -0.226 4.625 1.00 0.00 C ATOM 215 C GLN A 14 -1.854 -0.933 3.735 1.00 0.00 C ATOM 216 O GLN A 14 -0.663 -0.882 3.973 1.00 0.00 O ATOM 217 CB GLN A 14 -3.662 -1.250 5.432 1.00 0.00 C ATOM 218 CG GLN A 14 -4.693 -0.536 6.303 1.00 0.00 C ATOM 219 CD GLN A 14 -5.351 -1.543 7.247 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.675 -2.307 7.907 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.652 -1.580 7.339 1.00 0.00 N ATOM 0 H GLN A 14 -4.780 0.344 3.886 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.359 0.440 5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.161 -1.949 4.761 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.987 -1.835 6.057 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.213 0.256 6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.448 -0.062 5.676 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.221 -0.939 6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.100 -2.250 7.964 1.00 0.00 H new ATOM 230 N GLN A 15 -2.309 -1.568 2.686 1.00 0.00 N ATOM 231 CA GLN A 15 -1.349 -2.240 1.773 1.00 0.00 C ATOM 232 C GLN A 15 -0.359 -1.189 1.282 1.00 0.00 C ATOM 233 O GLN A 15 0.840 -1.345 1.393 1.00 0.00 O ATOM 234 CB GLN A 15 -2.079 -2.843 0.566 1.00 0.00 C ATOM 235 CG GLN A 15 -3.231 -3.730 1.036 1.00 0.00 C ATOM 236 CD GLN A 15 -3.864 -4.424 -0.171 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.967 -3.776 -1.300 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -4.269 -5.566 -0.088 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.292 -1.648 2.427 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.841 -3.045 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.461 -2.046 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.382 -3.427 -0.035 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.866 -4.472 1.746 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.977 -3.130 1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.189 -6.073 0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.689 -6.018 -0.900 1.00 0.00 H new ATOM 247 N ALA A 16 -0.862 -0.109 0.745 1.00 0.00 N ATOM 248 CA ALA A 16 0.037 0.972 0.244 1.00 0.00 C ATOM 249 C ALA A 16 1.111 1.262 1.293 1.00 0.00 C ATOM 250 O ALA A 16 2.290 1.257 1.002 1.00 0.00 O ATOM 251 CB ALA A 16 -0.782 2.239 -0.014 1.00 0.00 C ATOM 0 H ALA A 16 -1.859 0.072 0.631 1.00 0.00 H new ATOM 0 HA ALA A 16 0.510 0.653 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.125 3.028 -0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.549 2.031 -0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.255 2.561 0.913 1.00 0.00 H new ATOM 257 N THR A 17 0.721 1.499 2.516 1.00 0.00 N ATOM 258 CA THR A 17 1.730 1.763 3.563 1.00 0.00 C ATOM 259 C THR A 17 2.708 0.580 3.590 1.00 0.00 C ATOM 260 O THR A 17 3.901 0.752 3.744 1.00 0.00 O ATOM 261 CB THR A 17 1.000 1.927 4.908 1.00 0.00 C ATOM 262 OG1 THR A 17 0.635 3.290 5.077 1.00 0.00 O ATOM 263 CG2 THR A 17 1.894 1.497 6.067 1.00 0.00 C ATOM 0 H THR A 17 -0.250 1.520 2.828 1.00 0.00 H new ATOM 0 HA THR A 17 2.293 2.675 3.365 1.00 0.00 H new ATOM 0 HB THR A 17 0.111 1.296 4.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.168 3.400 5.932 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.356 1.622 7.007 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.171 0.450 5.944 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.794 2.111 6.079 1.00 0.00 H new