USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 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= -0.356 USER MOD Single : A 12 MET CE :methyl -162:sc= -0.218 (180deg=-0.777) USER MOD Single : A 14 THR OG1 : rot -87:sc= 0.81 USER MOD Single : A 19 CYS SG : rot 32:sc= 0.544 USER MOD Single : A 20 LYS NZ :NH3+ 146:sc= -0.194 (180deg=-1.29) USER MOD Single : A 22 THR OG1 : rot -99:sc= 0.582 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.180 -3.919 -2.335 1.00 0.00 N ATOM 88 CA VAL A 8 -5.163 -5.402 -2.472 1.00 0.00 C ATOM 89 C VAL A 8 -4.945 -6.038 -1.097 1.00 0.00 C ATOM 90 O VAL A 8 -4.411 -5.422 -0.196 1.00 0.00 O ATOM 91 CB VAL A 8 -4.027 -5.816 -3.409 1.00 0.00 C ATOM 92 CG1 VAL A 8 -4.354 -5.369 -4.835 1.00 0.00 C ATOM 93 CG2 VAL A 8 -2.724 -5.154 -2.953 1.00 0.00 C ATOM 0 HA VAL A 8 -6.114 -5.739 -2.883 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.912 -6.900 -3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.545 -5.664 -5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.282 -5.839 -5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.468 -4.285 -4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.914 -5.448 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.839 -4.070 -2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.491 -5.472 -1.937 1.00 0.00 H new ATOM 103 N ALA A 9 -5.356 -7.264 -0.930 1.00 0.00 N ATOM 104 CA ALA A 9 -5.173 -7.939 0.386 1.00 0.00 C ATOM 105 C ALA A 9 -3.685 -8.218 0.611 1.00 0.00 C ATOM 106 O ALA A 9 -3.026 -8.826 -0.209 1.00 0.00 O ATOM 107 CB ALA A 9 -5.946 -9.258 0.392 1.00 0.00 C ATOM 0 H ALA A 9 -5.811 -7.828 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.547 -7.295 1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.813 -9.753 1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.005 -9.060 0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.571 -9.903 -0.403 1.00 0.00 H new ATOM 113 N GLY A 10 -3.149 -7.777 1.716 1.00 0.00 N ATOM 114 CA GLY A 10 -1.704 -8.016 1.991 1.00 0.00 C ATOM 115 C GLY A 10 -0.919 -6.723 1.769 1.00 0.00 C ATOM 116 O GLY A 10 0.294 -6.724 1.709 1.00 0.00 O ATOM 0 H GLY A 10 -3.649 -7.262 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.571 -8.363 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.324 -8.801 1.337 1.00 0.00 H new ATOM 120 N TYR A 11 -1.602 -5.617 1.644 1.00 0.00 N ATOM 121 CA TYR A 11 -0.892 -4.326 1.425 1.00 0.00 C ATOM 122 C TYR A 11 -0.927 -3.500 2.714 1.00 0.00 C ATOM 123 O TYR A 11 -1.980 -3.187 3.233 1.00 0.00 O ATOM 124 CB TYR A 11 -1.581 -3.547 0.302 1.00 0.00 C ATOM 125 CG TYR A 11 -0.737 -3.615 -0.947 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.235 -4.845 -1.386 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.456 -2.446 -1.665 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.549 -4.907 -2.544 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.329 -2.509 -2.823 1.00 0.00 C ATOM 130 CZ TYR A 11 0.831 -3.737 -3.263 1.00 0.00 C ATOM 131 OH TYR A 11 1.605 -3.800 -4.404 1.00 0.00 O ATOM 0 H TYR A 11 -2.619 -5.553 1.684 1.00 0.00 H new ATOM 0 HA TYR A 11 0.143 -4.524 1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.570 -3.964 0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.725 -2.509 0.600 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.452 -5.746 -0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.844 -1.497 -1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.937 -5.856 -2.884 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.547 -1.608 -3.377 1.00 0.00 H new ATOM 0 HH TYR A 11 1.704 -2.901 -4.782 1.00 0.00 H new ATOM 141 N MET A 12 0.217 -3.144 3.231 1.00 0.00 N ATOM 142 CA MET A 12 0.247 -2.337 4.484 1.00 0.00 C ATOM 143 C MET A 12 -0.321 -0.944 4.206 1.00 0.00 C ATOM 144 O MET A 12 0.086 -0.273 3.278 1.00 0.00 O ATOM 145 CB MET A 12 1.692 -2.211 4.974 1.00 0.00 C ATOM 146 CG MET A 12 1.716 -1.447 6.299 1.00 0.00 C ATOM 147 SD MET A 12 2.369 -2.522 7.602 1.00 0.00 S ATOM 148 CE MET A 12 1.073 -3.780 7.530 1.00 0.00 C ATOM 0 H MET A 12 1.130 -3.376 2.841 1.00 0.00 H new ATOM 0 HA MET A 12 -0.354 -2.829 5.249 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.131 -3.200 5.104 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.295 -1.690 4.231 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.334 -0.554 6.205 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.711 -1.113 6.557 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.088 -4.371 8.446 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.102 -3.296 7.427 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.246 -4.432 6.674 1.00 0.00 H new ATOM 158 N ARG A 13 -1.258 -0.503 5.000 1.00 0.00 N ATOM 159 CA ARG A 13 -1.847 0.845 4.777 1.00 0.00 C ATOM 160 C ARG A 13 -1.015 1.894 5.517 1.00 0.00 C ATOM 161 O ARG A 13 -0.591 1.687 6.637 1.00 0.00 O ATOM 162 CB ARG A 13 -3.285 0.872 5.301 1.00 0.00 C ATOM 163 CG ARG A 13 -4.239 1.212 4.155 1.00 0.00 C ATOM 164 CD ARG A 13 -5.615 0.607 4.437 1.00 0.00 C ATOM 165 NE ARG A 13 -6.547 1.680 4.888 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.823 1.583 4.636 1.00 0.00 C ATOM 167 NH1 ARG A 13 -8.539 0.667 5.228 1.00 0.00 N ATOM 168 NH2 ARG A 13 -8.386 2.405 3.790 1.00 0.00 N ATOM 0 H ARG A 13 -1.640 -1.019 5.793 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.847 1.067 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.545 -0.096 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.379 1.610 6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.321 2.293 4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.846 0.825 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.004 0.127 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.535 -0.165 5.202 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.187 2.489 5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.101 0.025 5.889 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.537 0.592 5.030 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.827 3.122 3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.384 2.329 3.593 1.00 0.00 H new ATOM 182 N THR A 14 -0.773 3.018 4.900 1.00 0.00 N ATOM 183 CA THR A 14 0.032 4.078 5.568 1.00 0.00 C ATOM 184 C THR A 14 -0.900 5.022 6.332 1.00 0.00 C ATOM 185 O THR A 14 -2.069 5.128 6.013 1.00 0.00 O ATOM 186 CB THR A 14 0.807 4.869 4.510 1.00 0.00 C ATOM 187 OG1 THR A 14 -0.109 5.472 3.608 1.00 0.00 O ATOM 188 CG2 THR A 14 1.735 3.924 3.746 1.00 0.00 C ATOM 0 H THR A 14 -1.099 3.248 3.961 1.00 0.00 H new ATOM 0 HA THR A 14 0.733 3.619 6.265 1.00 0.00 H new ATOM 0 HB THR A 14 1.401 5.644 4.995 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.321 4.842 2.888 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.287 4.486 2.993 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.437 3.463 4.441 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.144 3.149 3.259 1.00 0.00 H new ATOM 196 N PRO A 15 -0.354 5.680 7.322 1.00 0.00 N ATOM 197 CA PRO A 15 -1.109 6.628 8.160 1.00 0.00 C ATOM 198 C PRO A 15 -1.298 7.957 7.425 1.00 0.00 C ATOM 199 O PRO A 15 -1.891 8.884 7.940 1.00 0.00 O ATOM 200 CB PRO A 15 -0.219 6.803 9.393 1.00 0.00 C ATOM 201 CG PRO A 15 1.214 6.415 8.956 1.00 0.00 C ATOM 202 CD PRO A 15 1.070 5.541 7.696 1.00 0.00 C ATOM 0 HA PRO A 15 -2.110 6.278 8.411 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.250 7.832 9.752 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.560 6.169 10.212 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.808 7.304 8.745 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.726 5.870 9.749 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.727 5.883 6.897 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.329 4.502 7.900 1.00 0.00 H new ATOM 210 N ASP A 16 -0.798 8.057 6.225 1.00 0.00 N ATOM 211 CA ASP A 16 -0.949 9.324 5.455 1.00 0.00 C ATOM 212 C ASP A 16 -2.007 9.134 4.365 1.00 0.00 C ATOM 213 O ASP A 16 -2.978 9.859 4.296 1.00 0.00 O ATOM 214 CB ASP A 16 0.388 9.691 4.808 1.00 0.00 C ATOM 215 CG ASP A 16 0.740 11.142 5.146 1.00 0.00 C ATOM 216 OD1 ASP A 16 0.056 12.026 4.656 1.00 0.00 O ATOM 217 OD2 ASP A 16 1.687 11.345 5.888 1.00 0.00 O ATOM 0 H ASP A 16 -0.290 7.315 5.743 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.258 10.124 6.128 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.172 9.023 5.165 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.328 9.563 3.727 1.00 0.00 H new ATOM 222 N GLY A 17 -1.828 8.161 3.514 1.00 0.00 N ATOM 223 CA GLY A 17 -2.823 7.924 2.431 1.00 0.00 C ATOM 224 C GLY A 17 -2.135 7.258 1.238 1.00 0.00 C ATOM 225 O GLY A 17 -1.816 7.901 0.257 1.00 0.00 O ATOM 0 H GLY A 17 -1.035 7.520 3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.631 7.291 2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.273 8.868 2.124 1.00 0.00 H new ATOM 229 N ARG A 18 -1.906 5.977 1.312 1.00 0.00 N ATOM 230 CA ARG A 18 -1.238 5.273 0.181 1.00 0.00 C ATOM 231 C ARG A 18 -1.064 3.793 0.528 1.00 0.00 C ATOM 232 O ARG A 18 -0.587 3.448 1.591 1.00 0.00 O ATOM 233 CB ARG A 18 0.134 5.903 -0.075 1.00 0.00 C ATOM 234 CG ARG A 18 0.193 6.434 -1.508 1.00 0.00 C ATOM 235 CD ARG A 18 1.356 7.418 -1.640 1.00 0.00 C ATOM 236 NE ARG A 18 2.498 6.954 -0.801 1.00 0.00 N ATOM 237 CZ ARG A 18 3.506 7.751 -0.573 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.330 8.848 0.114 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.691 7.452 -1.032 1.00 0.00 N ATOM 0 H ARG A 18 -2.152 5.386 2.106 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.852 5.364 -0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.311 6.714 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.920 5.165 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.320 5.608 -2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.745 6.927 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.665 7.495 -2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.041 8.413 -1.326 1.00 0.00 H new ATOM 0 HE ARG A 18 2.491 6.014 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.404 9.082 0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.118 9.470 0.292 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.829 6.596 -1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.479 8.075 -0.854 1.00 0.00 H new ATOM 253 N CYS A 19 -1.451 2.916 -0.359 1.00 0.00 N ATOM 254 CA CYS A 19 -1.311 1.460 -0.076 1.00 0.00 C ATOM 255 C CYS A 19 0.061 0.974 -0.551 1.00 0.00 C ATOM 256 O CYS A 19 0.477 1.240 -1.661 1.00 0.00 O ATOM 257 CB CYS A 19 -2.406 0.689 -0.816 1.00 0.00 C ATOM 258 SG CYS A 19 -2.337 1.083 -2.581 1.00 0.00 S ATOM 0 H CYS A 19 -1.857 3.145 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.405 1.290 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.275 -0.383 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.385 0.950 -0.413 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.106 1.317 -2.926 1.00 0.00 H new ATOM 263 N LYS A 20 0.767 0.260 0.283 1.00 0.00 N ATOM 264 CA LYS A 20 2.110 -0.247 -0.118 1.00 0.00 C ATOM 265 C LYS A 20 2.140 -1.770 0.029 1.00 0.00 C ATOM 266 O LYS A 20 1.434 -2.325 0.847 1.00 0.00 O ATOM 267 CB LYS A 20 3.180 0.376 0.783 1.00 0.00 C ATOM 268 CG LYS A 20 3.102 1.902 0.689 1.00 0.00 C ATOM 269 CD LYS A 20 4.492 2.500 0.916 1.00 0.00 C ATOM 270 CE LYS A 20 4.801 2.521 2.414 1.00 0.00 C ATOM 271 NZ LYS A 20 5.378 1.209 2.820 1.00 0.00 N ATOM 0 H LYS A 20 0.471 0.006 1.226 1.00 0.00 H new ATOM 0 HA LYS A 20 2.309 0.023 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.033 0.057 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.170 0.033 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.723 2.198 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.403 2.287 1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.243 1.913 0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.535 3.511 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.502 3.324 2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.892 2.722 2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.079 1.356 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.619 0.589 3.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.839 0.764 2.001 1.00 0.00 H new ATOM 285 N PRO A 21 2.963 -2.401 -0.770 1.00 0.00 N ATOM 286 CA PRO A 21 3.114 -3.865 -0.756 1.00 0.00 C ATOM 287 C PRO A 21 3.965 -4.301 0.440 1.00 0.00 C ATOM 288 O PRO A 21 4.747 -3.535 0.967 1.00 0.00 O ATOM 289 CB PRO A 21 3.823 -4.168 -2.080 1.00 0.00 C ATOM 290 CG PRO A 21 4.535 -2.859 -2.500 1.00 0.00 C ATOM 291 CD PRO A 21 3.819 -1.714 -1.759 1.00 0.00 C ATOM 0 HA PRO A 21 2.166 -4.395 -0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.540 -4.980 -1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.109 -4.484 -2.840 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.592 -2.891 -2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.480 -2.717 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.531 -1.047 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.228 -1.106 -2.443 1.00 0.00 H new ATOM 299 N THR A 22 3.816 -5.522 0.874 1.00 0.00 N ATOM 300 CA THR A 22 4.616 -6.000 2.038 1.00 0.00 C ATOM 301 C THR A 22 5.621 -7.057 1.574 1.00 0.00 C ATOM 302 O THR A 22 5.960 -7.966 2.306 1.00 0.00 O ATOM 303 CB THR A 22 3.678 -6.610 3.083 1.00 0.00 C ATOM 304 OG1 THR A 22 2.975 -7.702 2.507 1.00 0.00 O ATOM 305 CG2 THR A 22 2.681 -5.550 3.555 1.00 0.00 C ATOM 0 H THR A 22 3.176 -6.209 0.474 1.00 0.00 H new ATOM 0 HA THR A 22 5.154 -5.160 2.477 1.00 0.00 H new ATOM 0 HB THR A 22 4.261 -6.962 3.934 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.081 -7.408 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.013 -5.984 4.299 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.222 -4.713 3.997 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.097 -5.196 2.706 1.00 0.00 H new