USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 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= -0.477 K(o=-0.48,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -1.77 K(o=-1.8,f=-2.6!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.309 -0.020 1.218 1.00 0.00 N ATOM 94 CA GLU A 7 -13.738 -0.810 2.331 1.00 0.00 C ATOM 95 C GLU A 7 -12.377 -1.338 1.884 1.00 0.00 C ATOM 96 O GLU A 7 -11.407 -1.263 2.610 1.00 0.00 O ATOM 97 CB GLU A 7 -14.727 -1.950 2.672 1.00 0.00 C ATOM 98 CG GLU A 7 -13.983 -3.219 3.087 1.00 0.00 C ATOM 99 CD GLU A 7 -14.952 -4.188 3.767 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.785 -4.748 3.073 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.845 -4.354 4.971 1.00 0.00 O ATOM 0 HA GLU A 7 -13.592 -0.212 3.230 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.388 -1.633 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.356 -2.160 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.535 -3.692 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.168 -2.968 3.766 1.00 0.00 H new ATOM 108 N GLN A 8 -12.283 -1.846 0.685 1.00 0.00 N ATOM 109 CA GLN A 8 -10.965 -2.335 0.213 1.00 0.00 C ATOM 110 C GLN A 8 -9.967 -1.193 0.394 1.00 0.00 C ATOM 111 O GLN A 8 -8.843 -1.388 0.788 1.00 0.00 O ATOM 112 CB GLN A 8 -11.065 -2.751 -1.257 1.00 0.00 C ATOM 113 CG GLN A 8 -12.421 -3.435 -1.495 1.00 0.00 C ATOM 114 CD GLN A 8 -12.334 -4.371 -2.701 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.456 -3.943 -3.833 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.127 -5.643 -2.501 1.00 0.00 N ATOM 0 H GLN A 8 -13.053 -1.941 0.023 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.639 -3.207 0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.966 -1.878 -1.902 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.251 -3.430 -1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.713 -3.998 -0.609 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.192 -2.683 -1.664 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.025 -6.000 -1.551 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.067 -6.281 -3.295 1.00 0.00 H new ATOM 125 N VAL A 9 -10.408 0.009 0.148 1.00 0.00 N ATOM 126 CA VAL A 9 -9.540 1.199 0.343 1.00 0.00 C ATOM 127 C VAL A 9 -8.897 1.111 1.721 1.00 0.00 C ATOM 128 O VAL A 9 -7.719 0.870 1.875 1.00 0.00 O ATOM 129 CB VAL A 9 -10.410 2.458 0.326 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.543 3.690 0.591 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.145 2.582 -1.015 1.00 0.00 C ATOM 0 H VAL A 9 -11.349 0.218 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.786 1.236 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.160 2.385 1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.167 4.584 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.065 3.596 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.778 3.770 -0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.759 3.482 -1.011 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.417 2.643 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.781 1.709 -1.163 1.00 0.00 H new ATOM 141 N ASP A 10 -9.693 1.295 2.731 1.00 0.00 N ATOM 142 CA ASP A 10 -9.189 1.231 4.123 1.00 0.00 C ATOM 143 C ASP A 10 -8.283 0.018 4.279 1.00 0.00 C ATOM 144 O ASP A 10 -7.303 0.060 4.986 1.00 0.00 O ATOM 145 CB ASP A 10 -10.400 1.125 5.047 1.00 0.00 C ATOM 146 CG ASP A 10 -9.948 0.797 6.473 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.855 1.200 6.833 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.704 0.149 7.177 1.00 0.00 O ATOM 0 H ASP A 10 -10.691 1.491 2.648 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.609 2.119 4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.955 2.063 5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.077 0.351 4.685 1.00 0.00 H new ATOM 153 N LYS A 11 -8.582 -1.048 3.600 1.00 0.00 N ATOM 154 CA LYS A 11 -7.710 -2.247 3.690 1.00 0.00 C ATOM 155 C LYS A 11 -6.481 -2.005 2.821 1.00 0.00 C ATOM 156 O LYS A 11 -5.372 -2.329 3.183 1.00 0.00 O ATOM 157 CB LYS A 11 -8.444 -3.479 3.169 1.00 0.00 C ATOM 158 CG LYS A 11 -9.669 -3.781 4.038 1.00 0.00 C ATOM 159 CD LYS A 11 -10.115 -5.235 3.809 1.00 0.00 C ATOM 160 CE LYS A 11 -11.560 -5.423 4.281 1.00 0.00 C ATOM 161 NZ LYS A 11 -11.810 -6.865 4.562 1.00 0.00 N ATOM 0 H LYS A 11 -9.392 -1.142 2.987 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.430 -2.417 4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.754 -3.315 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.771 -4.337 3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.429 -3.624 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.481 -3.097 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.034 -5.486 2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.456 -5.915 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.740 -4.831 5.178 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.252 -5.065 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.791 -6.991 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.654 -7.419 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.159 -7.192 5.304 1.00 0.00 H new ATOM 175 N LEU A 12 -6.674 -1.418 1.675 1.00 0.00 N ATOM 176 CA LEU A 12 -5.531 -1.131 0.787 1.00 0.00 C ATOM 177 C LEU A 12 -4.549 -0.287 1.575 1.00 0.00 C ATOM 178 O LEU A 12 -3.411 -0.656 1.761 1.00 0.00 O ATOM 179 CB LEU A 12 -6.030 -0.371 -0.424 1.00 0.00 C ATOM 180 CG LEU A 12 -6.849 -1.248 -1.424 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.211 -1.143 -2.797 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.908 -2.743 -1.065 1.00 0.00 C ATOM 0 H LEU A 12 -7.584 -1.125 1.318 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.048 -2.046 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.652 0.459 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.177 0.060 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.869 -0.864 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.772 -1.751 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.219 -0.103 -3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.182 -1.500 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.496 -3.274 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.898 -3.152 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.372 -2.864 -0.086 1.00 0.00 H new ATOM 194 N ILE A 13 -5.002 0.829 2.078 1.00 0.00 N ATOM 195 CA ILE A 13 -4.137 1.701 2.907 1.00 0.00 C ATOM 196 C ILE A 13 -3.222 0.827 3.786 1.00 0.00 C ATOM 197 O ILE A 13 -2.031 1.048 3.876 1.00 0.00 O ATOM 198 CB ILE A 13 -5.080 2.546 3.776 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.431 3.847 3.051 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.437 2.864 5.126 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.210 3.555 1.770 1.00 0.00 C ATOM 0 H ILE A 13 -5.952 1.175 1.944 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.499 2.341 2.297 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.990 1.972 3.953 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.023 4.486 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.519 4.394 2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.124 3.463 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.215 1.935 5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.514 3.421 4.967 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.450 4.493 1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.604 2.935 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.132 3.029 2.017 1.00 0.00 H new ATOM 213 N GLN A 14 -3.780 -0.168 4.420 1.00 0.00 N ATOM 214 CA GLN A 14 -2.959 -1.056 5.271 1.00 0.00 C ATOM 215 C GLN A 14 -1.889 -1.714 4.408 1.00 0.00 C ATOM 216 O GLN A 14 -0.720 -1.706 4.739 1.00 0.00 O ATOM 217 CB GLN A 14 -3.838 -2.136 5.897 1.00 0.00 C ATOM 218 CG GLN A 14 -5.000 -1.494 6.651 1.00 0.00 C ATOM 219 CD GLN A 14 -6.046 -2.559 6.982 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.810 -3.737 6.798 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.201 -2.194 7.465 1.00 0.00 N ATOM 0 H GLN A 14 -4.773 -0.400 4.381 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.494 -0.472 6.065 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.220 -2.800 5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.246 -2.748 6.578 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.639 -1.027 7.567 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.448 -0.705 6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.400 -1.206 7.620 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.906 -2.897 7.688 1.00 0.00 H new ATOM 230 N GLN A 15 -2.272 -2.279 3.293 1.00 0.00 N ATOM 231 CA GLN A 15 -1.256 -2.919 2.424 1.00 0.00 C ATOM 232 C GLN A 15 -0.389 -1.813 1.813 1.00 0.00 C ATOM 233 O GLN A 15 0.802 -1.967 1.647 1.00 0.00 O ATOM 234 CB GLN A 15 -1.951 -3.800 1.353 1.00 0.00 C ATOM 235 CG GLN A 15 -2.169 -3.045 0.031 1.00 0.00 C ATOM 236 CD GLN A 15 -3.258 -3.740 -0.789 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.766 -4.771 -0.397 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.638 -3.215 -1.922 1.00 0.00 N ATOM 0 H GLN A 15 -3.233 -2.322 2.954 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.610 -3.585 2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.346 -4.687 1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.912 -4.144 1.736 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.456 -2.013 0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.239 -3.011 -0.537 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.211 -2.349 -2.251 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.362 -3.671 -2.478 1.00 0.00 H new ATOM 247 N ALA A 16 -0.977 -0.680 1.522 1.00 0.00 N ATOM 248 CA ALA A 16 -0.181 0.451 0.962 1.00 0.00 C ATOM 249 C ALA A 16 0.950 0.767 1.937 1.00 0.00 C ATOM 250 O ALA A 16 2.100 0.858 1.557 1.00 0.00 O ATOM 251 CB ALA A 16 -1.081 1.681 0.802 1.00 0.00 C ATOM 0 H ALA A 16 -1.971 -0.491 1.648 1.00 0.00 H new ATOM 0 HA ALA A 16 0.226 0.181 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.499 2.507 0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.902 1.445 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.483 1.967 1.774 1.00 0.00 H new ATOM 257 N THR A 17 0.643 0.913 3.202 1.00 0.00 N ATOM 258 CA THR A 17 1.711 1.191 4.185 1.00 0.00 C ATOM 259 C THR A 17 2.798 0.121 4.016 1.00 0.00 C ATOM 260 O THR A 17 3.975 0.414 4.022 1.00 0.00 O ATOM 261 CB THR A 17 1.092 1.148 5.595 1.00 0.00 C ATOM 262 OG1 THR A 17 0.639 2.447 5.946 1.00 0.00 O ATOM 263 CG2 THR A 17 2.114 0.674 6.627 1.00 0.00 C ATOM 0 H THR A 17 -0.300 0.850 3.586 1.00 0.00 H new ATOM 0 HA THR A 17 2.159 2.173 4.034 1.00 0.00 H new ATOM 0 HB THR A 17 0.258 0.446 5.587 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.243 2.424 6.842 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.652 0.653 7.614 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.458 -0.327 6.366 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.963 1.358 6.639 1.00 0.00 H new