USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -110:sc= -0.645 (180deg=-1.65!) USER MOD Single : A 14 THR OG1 : rot -62:sc= -0.859! USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -97:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.049 -3.303 -1.220 1.00 0.00 N ATOM 88 CA VAL A 8 -5.612 -4.658 -1.478 1.00 0.00 C ATOM 89 C VAL A 8 -5.128 -5.624 -0.394 1.00 0.00 C ATOM 90 O VAL A 8 -4.471 -5.234 0.550 1.00 0.00 O ATOM 91 CB VAL A 8 -5.143 -5.151 -2.846 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.693 -4.230 -3.937 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.615 -5.139 -2.895 1.00 0.00 C ATOM 0 HA VAL A 8 -6.701 -4.610 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.505 -6.166 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.358 -4.582 -4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.782 -4.236 -3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.331 -3.215 -3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.279 -5.491 -3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.254 -4.124 -2.731 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.221 -5.794 -2.118 1.00 0.00 H new ATOM 103 N ALA A 9 -5.448 -6.884 -0.522 1.00 0.00 N ATOM 104 CA ALA A 9 -5.003 -7.871 0.501 1.00 0.00 C ATOM 105 C ALA A 9 -3.487 -8.049 0.412 1.00 0.00 C ATOM 106 O ALA A 9 -2.951 -8.388 -0.624 1.00 0.00 O ATOM 107 CB ALA A 9 -5.692 -9.215 0.247 1.00 0.00 C ATOM 0 H ALA A 9 -5.997 -7.271 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.268 -7.510 1.495 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.367 -9.938 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.773 -9.088 0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.428 -9.577 -0.746 1.00 0.00 H new ATOM 113 N GLY A 10 -2.789 -7.821 1.491 1.00 0.00 N ATOM 114 CA GLY A 10 -1.307 -7.975 1.465 1.00 0.00 C ATOM 115 C GLY A 10 -0.659 -6.616 1.194 1.00 0.00 C ATOM 116 O GLY A 10 0.508 -6.526 0.872 1.00 0.00 O ATOM 0 H GLY A 10 -3.181 -7.535 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.955 -8.375 2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.018 -8.688 0.693 1.00 0.00 H new ATOM 120 N TYR A 11 -1.410 -5.555 1.322 1.00 0.00 N ATOM 121 CA TYR A 11 -0.840 -4.203 1.071 1.00 0.00 C ATOM 122 C TYR A 11 -0.863 -3.391 2.369 1.00 0.00 C ATOM 123 O TYR A 11 -1.864 -2.807 2.729 1.00 0.00 O ATOM 124 CB TYR A 11 -1.678 -3.483 0.010 1.00 0.00 C ATOM 125 CG TYR A 11 -1.095 -3.745 -1.359 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.885 -5.060 -1.791 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.770 -2.673 -2.196 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.346 -5.301 -3.061 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.233 -2.913 -3.466 1.00 0.00 C ATOM 130 CZ TYR A 11 -0.021 -4.228 -3.899 1.00 0.00 C ATOM 131 OH TYR A 11 0.508 -4.465 -5.150 1.00 0.00 O ATOM 0 H TYR A 11 -2.394 -5.568 1.590 1.00 0.00 H new ATOM 0 HA TYR A 11 0.187 -4.303 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.710 -3.831 0.050 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.695 -2.412 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.138 -5.888 -1.145 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.934 -1.659 -1.862 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.181 -6.315 -3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.018 -2.085 -4.112 1.00 0.00 H new ATOM 0 HH TYR A 11 0.675 -3.611 -5.601 1.00 0.00 H new ATOM 141 N MET A 12 0.235 -3.349 3.075 1.00 0.00 N ATOM 142 CA MET A 12 0.272 -2.575 4.346 1.00 0.00 C ATOM 143 C MET A 12 -0.388 -1.211 4.129 1.00 0.00 C ATOM 144 O MET A 12 0.155 -0.345 3.474 1.00 0.00 O ATOM 145 CB MET A 12 1.726 -2.376 4.783 1.00 0.00 C ATOM 146 CG MET A 12 1.767 -2.014 6.269 1.00 0.00 C ATOM 147 SD MET A 12 1.525 -3.508 7.261 1.00 0.00 S ATOM 148 CE MET A 12 -0.169 -3.154 7.793 1.00 0.00 C ATOM 0 H MET A 12 1.106 -3.817 2.826 1.00 0.00 H new ATOM 0 HA MET A 12 -0.266 -3.121 5.120 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.299 -3.286 4.603 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.190 -1.586 4.192 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.723 -1.552 6.515 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.991 -1.283 6.498 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.175 -2.923 8.858 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.555 -2.301 7.235 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.798 -4.024 7.607 1.00 0.00 H new ATOM 158 N ARG A 13 -1.558 -1.015 4.675 1.00 0.00 N ATOM 159 CA ARG A 13 -2.252 0.290 4.498 1.00 0.00 C ATOM 160 C ARG A 13 -1.550 1.362 5.335 1.00 0.00 C ATOM 161 O ARG A 13 -1.096 1.107 6.432 1.00 0.00 O ATOM 162 CB ARG A 13 -3.708 0.161 4.951 1.00 0.00 C ATOM 163 CG ARG A 13 -4.412 1.511 4.801 1.00 0.00 C ATOM 164 CD ARG A 13 -5.607 1.572 5.753 1.00 0.00 C ATOM 165 NE ARG A 13 -5.430 2.711 6.699 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.324 3.660 6.752 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.391 3.513 7.487 1.00 0.00 N ATOM 168 NH2 ARG A 13 -6.149 4.758 6.067 1.00 0.00 N ATOM 0 H ARG A 13 -2.062 -1.703 5.235 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.223 0.575 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.219 -0.596 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.749 -0.169 5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.717 2.322 5.020 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.746 1.647 3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.531 1.695 5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.694 0.636 6.305 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.610 2.748 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.528 2.655 8.022 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.089 4.256 7.527 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.315 4.873 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.847 5.501 6.107 1.00 0.00 H new ATOM 182 N THR A 14 -1.463 2.562 4.827 1.00 0.00 N ATOM 183 CA THR A 14 -0.793 3.648 5.594 1.00 0.00 C ATOM 184 C THR A 14 -1.825 4.715 5.973 1.00 0.00 C ATOM 185 O THR A 14 -2.863 4.820 5.351 1.00 0.00 O ATOM 186 CB THR A 14 0.302 4.283 4.732 1.00 0.00 C ATOM 187 OG1 THR A 14 -0.133 4.337 3.381 1.00 0.00 O ATOM 188 CG2 THR A 14 1.578 3.445 4.826 1.00 0.00 C ATOM 0 H THR A 14 -1.827 2.836 3.914 1.00 0.00 H new ATOM 0 HA THR A 14 -0.348 3.233 6.498 1.00 0.00 H new ATOM 0 HB THR A 14 0.506 5.292 5.089 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.290 3.428 3.051 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.357 3.898 4.212 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.911 3.404 5.863 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.377 2.435 4.470 1.00 0.00 H new ATOM 196 N PRO A 15 -1.505 5.477 6.988 1.00 0.00 N ATOM 197 CA PRO A 15 -2.382 6.551 7.484 1.00 0.00 C ATOM 198 C PRO A 15 -2.291 7.778 6.572 1.00 0.00 C ATOM 199 O PRO A 15 -3.269 8.458 6.330 1.00 0.00 O ATOM 200 CB PRO A 15 -1.821 6.861 8.874 1.00 0.00 C ATOM 201 CG PRO A 15 -0.352 6.373 8.869 1.00 0.00 C ATOM 202 CD PRO A 15 -0.236 5.339 7.735 1.00 0.00 C ATOM 0 HA PRO A 15 -3.434 6.268 7.509 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.875 7.929 9.086 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.397 6.353 9.648 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.332 7.206 8.706 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.089 5.927 9.828 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.625 5.541 7.098 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.112 4.330 8.127 1.00 0.00 H new ATOM 210 N ASP A 16 -1.125 8.063 6.063 1.00 0.00 N ATOM 211 CA ASP A 16 -0.972 9.244 5.168 1.00 0.00 C ATOM 212 C ASP A 16 -2.026 9.184 4.059 1.00 0.00 C ATOM 213 O ASP A 16 -2.920 10.002 3.996 1.00 0.00 O ATOM 214 CB ASP A 16 0.426 9.233 4.542 1.00 0.00 C ATOM 215 CG ASP A 16 1.464 9.579 5.612 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.183 10.447 6.422 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.521 8.970 5.602 1.00 0.00 O ATOM 0 H ASP A 16 -0.271 7.529 6.228 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.104 10.158 5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.639 8.252 4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.476 9.952 3.725 1.00 0.00 H new ATOM 222 N GLY A 17 -1.928 8.218 3.185 1.00 0.00 N ATOM 223 CA GLY A 17 -2.926 8.107 2.084 1.00 0.00 C ATOM 224 C GLY A 17 -2.318 7.327 0.917 1.00 0.00 C ATOM 225 O GLY A 17 -2.388 7.740 -0.221 1.00 0.00 O ATOM 0 H GLY A 17 -1.201 7.503 3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.824 7.603 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.229 9.100 1.752 1.00 0.00 H new ATOM 229 N ARG A 18 -1.722 6.199 1.193 1.00 0.00 N ATOM 230 CA ARG A 18 -1.110 5.392 0.100 1.00 0.00 C ATOM 231 C ARG A 18 -1.092 3.918 0.503 1.00 0.00 C ATOM 232 O ARG A 18 -1.496 3.557 1.591 1.00 0.00 O ATOM 233 CB ARG A 18 0.322 5.871 -0.146 1.00 0.00 C ATOM 234 CG ARG A 18 0.327 6.914 -1.265 1.00 0.00 C ATOM 235 CD ARG A 18 1.438 6.585 -2.266 1.00 0.00 C ATOM 236 NE ARG A 18 0.832 6.103 -3.539 1.00 0.00 N ATOM 237 CZ ARG A 18 0.767 4.823 -3.786 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.758 4.223 -4.386 1.00 0.00 N ATOM 239 NH2 ARG A 18 -0.290 4.143 -3.434 1.00 0.00 N ATOM 0 H ARG A 18 -1.633 5.802 2.128 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.695 5.512 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.735 6.300 0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.957 5.028 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.639 6.926 -1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.482 7.909 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.048 7.469 -2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.100 5.823 -1.854 1.00 0.00 H new ATOM 0 HE ARG A 18 0.468 6.773 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.584 4.754 -4.662 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.707 3.223 -4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.065 4.612 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.341 3.143 -3.627 1.00 0.00 H new ATOM 253 N CYS A 19 -0.626 3.062 -0.364 1.00 0.00 N ATOM 254 CA CYS A 19 -0.583 1.611 -0.028 1.00 0.00 C ATOM 255 C CYS A 19 0.835 1.081 -0.250 1.00 0.00 C ATOM 256 O CYS A 19 1.508 1.456 -1.188 1.00 0.00 O ATOM 257 CB CYS A 19 -1.558 0.849 -0.926 1.00 0.00 C ATOM 258 SG CYS A 19 -3.255 1.311 -0.501 1.00 0.00 S ATOM 0 H CYS A 19 -0.273 3.304 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.866 1.471 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.359 1.077 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.420 -0.225 -0.802 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.085 0.665 -1.265 1.00 0.00 H new ATOM 263 N LYS A 20 1.295 0.214 0.610 1.00 0.00 N ATOM 264 CA LYS A 20 2.671 -0.335 0.448 1.00 0.00 C ATOM 265 C LYS A 20 2.596 -1.856 0.262 1.00 0.00 C ATOM 266 O LYS A 20 1.747 -2.507 0.835 1.00 0.00 O ATOM 267 CB LYS A 20 3.497 -0.013 1.694 1.00 0.00 C ATOM 268 CG LYS A 20 4.689 0.861 1.303 1.00 0.00 C ATOM 269 CD LYS A 20 4.842 2.001 2.314 1.00 0.00 C ATOM 270 CE LYS A 20 5.617 1.501 3.534 1.00 0.00 C ATOM 271 NZ LYS A 20 6.924 2.215 3.620 1.00 0.00 N ATOM 0 H LYS A 20 0.779 -0.137 1.416 1.00 0.00 H new ATOM 0 HA LYS A 20 3.142 0.115 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.880 0.503 2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.845 -0.934 2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.599 0.262 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.543 1.266 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.366 2.840 1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.861 2.366 2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.037 1.671 4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.782 0.426 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.451 1.875 4.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.477 2.031 2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.756 3.237 3.712 1.00 0.00 H new ATOM 285 N PRO A 21 3.493 -2.374 -0.540 1.00 0.00 N ATOM 286 CA PRO A 21 3.560 -3.818 -0.830 1.00 0.00 C ATOM 287 C PRO A 21 4.230 -4.564 0.328 1.00 0.00 C ATOM 288 O PRO A 21 5.028 -4.012 1.059 1.00 0.00 O ATOM 289 CB PRO A 21 4.422 -3.888 -2.093 1.00 0.00 C ATOM 290 CG PRO A 21 5.255 -2.586 -2.128 1.00 0.00 C ATOM 291 CD PRO A 21 4.521 -1.571 -1.232 1.00 0.00 C ATOM 0 HA PRO A 21 2.580 -4.276 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.071 -4.763 -2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.799 -3.974 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.267 -2.763 -1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.344 -2.210 -3.147 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.202 -1.100 -0.523 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.072 -0.772 -1.821 1.00 0.00 H new ATOM 299 N THR A 22 3.913 -5.821 0.499 1.00 0.00 N ATOM 300 CA THR A 22 4.532 -6.601 1.606 1.00 0.00 C ATOM 301 C THR A 22 5.475 -7.654 1.018 1.00 0.00 C ATOM 302 O THR A 22 5.564 -8.764 1.505 1.00 0.00 O ATOM 303 CB THR A 22 3.437 -7.294 2.419 1.00 0.00 C ATOM 304 OG1 THR A 22 2.736 -8.206 1.585 1.00 0.00 O ATOM 305 CG2 THR A 22 2.466 -6.248 2.967 1.00 0.00 C ATOM 0 H THR A 22 3.253 -6.339 -0.081 1.00 0.00 H new ATOM 0 HA THR A 22 5.093 -5.929 2.255 1.00 0.00 H new ATOM 0 HB THR A 22 3.888 -7.836 3.250 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.921 -7.780 1.246 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.686 -6.743 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.006 -5.551 3.607 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.012 -5.703 2.139 1.00 0.00 H new