USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -1.15 (180deg=-1.21) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.539 (180deg=-0.623) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.901 0.299 0.908 1.00 0.00 N ATOM 124 CA VAL A 9 2.010 -0.380 -0.021 1.00 0.00 C ATOM 125 C VAL A 9 0.990 -1.216 0.739 1.00 0.00 C ATOM 126 O VAL A 9 -0.193 -1.223 0.406 1.00 0.00 O ATOM 127 CB VAL A 9 2.786 -1.289 -0.991 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.855 -1.850 -2.055 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.940 -0.528 -1.625 1.00 0.00 C ATOM 0 HA VAL A 9 1.500 0.389 -0.601 1.00 0.00 H new ATOM 0 HB VAL A 9 3.200 -2.125 -0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.420 -2.490 -2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.067 -2.432 -1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.410 -1.030 -2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.478 -1.186 -2.308 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.552 0.328 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.619 -0.181 -0.846 1.00 0.00 H new ATOM 139 N GLY A 10 1.455 -1.901 1.782 1.00 0.00 N ATOM 140 CA GLY A 10 0.562 -2.709 2.589 1.00 0.00 C ATOM 141 C GLY A 10 -0.509 -1.859 3.233 1.00 0.00 C ATOM 142 O GLY A 10 -1.619 -2.324 3.489 1.00 0.00 O ATOM 0 H GLY A 10 2.431 -1.910 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.098 -3.475 1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.132 -3.227 3.360 1.00 0.00 H new ATOM 146 N SER A 11 -0.171 -0.595 3.474 1.00 0.00 N ATOM 147 CA SER A 11 -1.105 0.344 4.072 1.00 0.00 C ATOM 148 C SER A 11 -2.042 0.882 3.002 1.00 0.00 C ATOM 149 O SER A 11 -3.257 0.938 3.192 1.00 0.00 O ATOM 150 CB SER A 11 -0.356 1.494 4.748 1.00 0.00 C ATOM 151 OG SER A 11 -1.222 2.584 5.011 1.00 0.00 O ATOM 0 H SER A 11 0.746 -0.201 3.262 1.00 0.00 H new ATOM 0 HA SER A 11 -1.688 -0.175 4.833 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.087 1.145 5.681 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.464 1.823 4.109 1.00 0.00 H new ATOM 0 HG SER A 11 -0.719 3.305 5.444 1.00 0.00 H new ATOM 157 N ALA A 12 -1.465 1.246 1.860 1.00 0.00 N ATOM 158 CA ALA A 12 -2.246 1.744 0.739 1.00 0.00 C ATOM 159 C ALA A 12 -3.063 0.611 0.140 1.00 0.00 C ATOM 160 O ALA A 12 -4.022 0.830 -0.600 1.00 0.00 O ATOM 161 CB ALA A 12 -1.339 2.372 -0.310 1.00 0.00 C ATOM 0 H ALA A 12 -0.460 1.204 1.690 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.927 2.517 1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.942 2.738 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.790 3.203 0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.634 1.625 -0.676 1.00 0.00 H new ATOM 167 N LEU A 13 -2.666 -0.604 0.489 1.00 0.00 N ATOM 168 CA LEU A 13 -3.329 -1.810 0.029 1.00 0.00 C ATOM 169 C LEU A 13 -4.725 -1.915 0.623 1.00 0.00 C ATOM 170 O LEU A 13 -5.625 -2.488 0.013 1.00 0.00 O ATOM 171 CB LEU A 13 -2.498 -3.028 0.412 1.00 0.00 C ATOM 172 CG LEU A 13 -1.596 -3.571 -0.697 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.771 -4.747 -0.190 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.425 -3.974 -1.909 1.00 0.00 C ATOM 0 H LEU A 13 -1.870 -0.779 1.103 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.425 -1.768 -1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.878 -2.770 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.172 -3.822 0.733 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.909 -2.781 -1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.136 -5.119 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.148 -4.422 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.438 -5.542 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.767 -4.358 -2.688 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.137 -4.747 -1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.965 -3.105 -2.286 1.00 0.00 H new ATOM 186 N GLY A 14 -4.904 -1.338 1.808 1.00 0.00 N ATOM 187 CA GLY A 14 -6.200 -1.358 2.452 1.00 0.00 C ATOM 188 C GLY A 14 -7.045 -0.196 1.991 1.00 0.00 C ATOM 189 O GLY A 14 -8.274 -0.263 1.991 1.00 0.00 O ATOM 0 H GLY A 14 -4.172 -0.857 2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.709 -2.295 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.074 -1.316 3.534 1.00 0.00 H new ATOM 193 N GLY A 15 -6.369 0.870 1.577 1.00 0.00 N ATOM 194 CA GLY A 15 -7.055 2.042 1.093 1.00 0.00 C ATOM 195 C GLY A 15 -7.638 1.819 -0.286 1.00 0.00 C ATOM 196 O GLY A 15 -8.760 2.231 -0.567 1.00 0.00 O ATOM 0 H GLY A 15 -5.351 0.938 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.852 2.309 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.362 2.883 1.064 1.00 0.00 H new ATOM 200 N LEU A 16 -6.878 1.143 -1.142 1.00 0.00 N ATOM 201 CA LEU A 16 -7.325 0.841 -2.493 1.00 0.00 C ATOM 202 C LEU A 16 -8.315 -0.315 -2.473 1.00 0.00 C ATOM 203 O LEU A 16 -9.030 -0.559 -3.439 1.00 0.00 O ATOM 204 CB LEU A 16 -6.129 0.471 -3.369 1.00 0.00 C ATOM 205 CG LEU A 16 -5.128 1.604 -3.619 1.00 0.00 C ATOM 206 CD1 LEU A 16 -3.698 1.082 -3.548 1.00 0.00 C ATOM 207 CD2 LEU A 16 -5.394 2.265 -4.966 1.00 0.00 C ATOM 0 H LEU A 16 -5.946 0.794 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.814 1.725 -2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.602 -0.362 -2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.499 0.116 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.256 2.354 -2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.002 1.901 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.513 0.660 -2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.554 0.311 -4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.674 3.067 -5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.296 1.525 -5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.403 2.676 -4.976 1.00 0.00 H new ATOM 219 N LEU A 17 -8.334 -1.023 -1.354 1.00 0.00 N ATOM 220 CA LEU A 17 -9.208 -2.161 -1.163 1.00 0.00 C ATOM 221 C LEU A 17 -10.625 -1.715 -0.861 1.00 0.00 C ATOM 222 O LEU A 17 -11.583 -2.462 -1.057 1.00 0.00 O ATOM 223 CB LEU A 17 -8.690 -3.038 -0.027 1.00 0.00 C ATOM 224 CG LEU A 17 -8.548 -4.529 -0.351 1.00 0.00 C ATOM 225 CD1 LEU A 17 -9.915 -5.193 -0.432 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.772 -4.726 -1.647 1.00 0.00 C ATOM 0 H LEU A 17 -7.739 -0.820 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.218 -2.737 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.717 -2.659 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.362 -2.932 0.825 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.988 -5.003 0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.792 -6.251 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.428 -5.087 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.505 -4.717 -1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.682 -5.791 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.300 -4.236 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.778 -4.291 -1.545 1.00 0.00 H new ATOM 238 N LYS A 18 -10.742 -0.503 -0.342 1.00 0.00 N ATOM 239 CA LYS A 18 -12.030 0.033 0.035 1.00 0.00 C ATOM 240 C LYS A 18 -13.015 0.001 -1.136 1.00 0.00 C ATOM 241 O LYS A 18 -14.106 -0.554 -1.009 1.00 0.00 O ATOM 242 CB LYS A 18 -11.862 1.441 0.647 1.00 0.00 C ATOM 243 CG LYS A 18 -12.349 2.604 -0.210 1.00 0.00 C ATOM 244 CD LYS A 18 -11.402 3.788 -0.123 1.00 0.00 C ATOM 245 CE LYS A 18 -10.584 3.928 -1.395 1.00 0.00 C ATOM 246 NZ LYS A 18 -11.194 4.905 -2.337 1.00 0.00 N ATOM 0 H LYS A 18 -9.956 0.125 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.466 -0.603 0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.394 1.468 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.806 1.596 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.437 2.282 -1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.344 2.907 0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.971 4.701 0.049 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.735 3.662 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.573 4.247 -1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.500 2.957 -1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.566 5.037 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.114 4.546 -2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.329 5.816 -1.853 1.00 0.00 H new ATOM 260 N LYS A 19 -12.633 0.570 -2.278 1.00 0.00 N ATOM 261 CA LYS A 19 -13.519 0.555 -3.442 1.00 0.00 C ATOM 262 C LYS A 19 -13.213 -0.615 -4.369 1.00 0.00 C ATOM 263 O LYS A 19 -14.075 -1.049 -5.134 1.00 0.00 O ATOM 264 CB LYS A 19 -13.489 1.875 -4.206 1.00 0.00 C ATOM 265 CG LYS A 19 -12.290 2.046 -5.105 1.00 0.00 C ATOM 266 CD LYS A 19 -11.151 2.616 -4.307 1.00 0.00 C ATOM 267 CE LYS A 19 -9.930 1.723 -4.348 1.00 0.00 C ATOM 268 NZ LYS A 19 -8.864 2.277 -5.225 1.00 0.00 N ATOM 0 H LYS A 19 -11.738 1.037 -2.422 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.531 0.423 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.394 1.953 -4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.511 2.696 -3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.004 1.086 -5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.535 2.708 -5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.893 3.601 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.466 2.753 -3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.539 1.596 -3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.216 0.734 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.163 1.536 -5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.285 2.611 -6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.397 3.072 -4.744 1.00 0.00 H new ATOM 282 N ILE A 20 -11.971 -1.105 -4.310 1.00 0.00 N ATOM 283 CA ILE A 20 -11.529 -2.219 -5.160 1.00 0.00 C ATOM 284 C ILE A 20 -12.676 -3.167 -5.514 1.00 0.00 C ATOM 285 O ILE A 20 -13.521 -3.428 -4.632 1.00 0.00 O ATOM 286 CB ILE A 20 -10.396 -3.030 -4.492 1.00 0.00 C ATOM 287 CG1 ILE A 20 -9.575 -3.763 -5.556 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.962 -4.017 -3.478 1.00 0.00 C ATOM 289 CD1 ILE A 20 -8.706 -2.845 -6.391 1.00 0.00 C ATOM 290 OXT ILE A 20 -12.717 -3.640 -6.670 1.00 0.00 O ATOM 0 H ILE A 20 -11.251 -0.748 -3.682 1.00 0.00 H new ATOM 0 HA ILE A 20 -11.155 -1.764 -6.077 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.742 -2.338 -3.961 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.942 -4.504 -5.068 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.252 -4.307 -6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.146 -4.577 -3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.507 -3.473 -2.706 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.638 -4.708 -3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.154 -3.434 -7.123 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.334 -2.120 -6.908 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.004 -2.320 -5.743 1.00 0.00 H new