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 -174:sc= 0 (180deg=-0.0515) USER MOD Single : A 14 THR OG1 : rot 59:sc= 0.623 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 -52:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.675 -3.520 -1.368 1.00 0.00 N ATOM 88 CA VAL A 8 -5.716 -4.874 -1.987 1.00 0.00 C ATOM 89 C VAL A 8 -5.194 -5.910 -0.989 1.00 0.00 C ATOM 90 O VAL A 8 -4.600 -5.574 0.016 1.00 0.00 O ATOM 91 CB VAL A 8 -4.844 -4.887 -3.243 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.528 -4.078 -4.346 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.482 -4.264 -2.924 1.00 0.00 C ATOM 0 HA VAL A 8 -6.743 -5.119 -2.257 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.705 -5.915 -3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.907 -4.087 -5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.498 -4.520 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.667 -3.050 -4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.859 -4.273 -3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.622 -3.236 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.994 -4.839 -2.137 1.00 0.00 H new ATOM 103 N ALA A 9 -5.416 -7.168 -1.257 1.00 0.00 N ATOM 104 CA ALA A 9 -4.939 -8.227 -0.322 1.00 0.00 C ATOM 105 C ALA A 9 -3.411 -8.304 -0.366 1.00 0.00 C ATOM 106 O ALA A 9 -2.809 -8.299 -1.422 1.00 0.00 O ATOM 107 CB ALA A 9 -5.529 -9.575 -0.737 1.00 0.00 C ATOM 0 H ALA A 9 -5.907 -7.509 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.259 -7.985 0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.181 -10.350 -0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.617 -9.522 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.210 -9.815 -1.751 1.00 0.00 H new ATOM 113 N GLY A 10 -2.782 -8.383 0.774 1.00 0.00 N ATOM 114 CA GLY A 10 -1.294 -8.466 0.802 1.00 0.00 C ATOM 115 C GLY A 10 -0.695 -7.075 0.592 1.00 0.00 C ATOM 116 O GLY A 10 0.414 -6.933 0.114 1.00 0.00 O ATOM 0 H GLY A 10 -3.234 -8.394 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.961 -8.875 1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.944 -9.144 0.024 1.00 0.00 H new ATOM 120 N TYR A 11 -1.414 -6.046 0.949 1.00 0.00 N ATOM 121 CA TYR A 11 -0.875 -4.667 0.769 1.00 0.00 C ATOM 122 C TYR A 11 -0.971 -3.902 2.091 1.00 0.00 C ATOM 123 O TYR A 11 -2.046 -3.569 2.551 1.00 0.00 O ATOM 124 CB TYR A 11 -1.686 -3.939 -0.303 1.00 0.00 C ATOM 125 CG TYR A 11 -0.775 -3.546 -1.441 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.235 -4.531 -2.277 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.468 -2.197 -1.659 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.611 -4.167 -3.331 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.378 -1.834 -2.712 1.00 0.00 C ATOM 130 CZ TYR A 11 0.917 -2.818 -3.549 1.00 0.00 C ATOM 131 OH TYR A 11 1.752 -2.460 -4.587 1.00 0.00 O ATOM 0 H TYR A 11 -2.348 -6.099 1.356 1.00 0.00 H new ATOM 0 HA TYR A 11 0.169 -4.723 0.459 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.486 -4.583 -0.669 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.158 -3.053 0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.471 -5.571 -2.109 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.884 -1.437 -1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.028 -4.926 -3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.616 -0.794 -2.879 1.00 0.00 H new ATOM 0 HH TYR A 11 1.860 -1.486 -4.599 1.00 0.00 H new ATOM 141 N MET A 12 0.145 -3.619 2.703 1.00 0.00 N ATOM 142 CA MET A 12 0.120 -2.872 3.992 1.00 0.00 C ATOM 143 C MET A 12 -0.296 -1.422 3.732 1.00 0.00 C ATOM 144 O MET A 12 0.379 -0.689 3.038 1.00 0.00 O ATOM 145 CB MET A 12 1.516 -2.895 4.620 1.00 0.00 C ATOM 146 CG MET A 12 1.393 -3.088 6.132 1.00 0.00 C ATOM 147 SD MET A 12 1.800 -4.800 6.558 1.00 0.00 S ATOM 148 CE MET A 12 0.104 -5.382 6.796 1.00 0.00 C ATOM 0 H MET A 12 1.074 -3.873 2.366 1.00 0.00 H new ATOM 0 HA MET A 12 -0.593 -3.340 4.670 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.108 -3.701 4.187 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.039 -1.964 4.403 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.063 -2.404 6.652 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.380 -2.852 6.458 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.120 -6.405 7.173 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.404 -4.738 7.514 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.427 -5.354 5.844 1.00 0.00 H new ATOM 158 N ARG A 13 -1.401 -1.001 4.285 1.00 0.00 N ATOM 159 CA ARG A 13 -1.853 0.402 4.067 1.00 0.00 C ATOM 160 C ARG A 13 -0.924 1.358 4.820 1.00 0.00 C ATOM 161 O ARG A 13 0.049 0.948 5.419 1.00 0.00 O ATOM 162 CB ARG A 13 -3.284 0.566 4.585 1.00 0.00 C ATOM 163 CG ARG A 13 -4.055 1.510 3.660 1.00 0.00 C ATOM 164 CD ARG A 13 -5.527 1.094 3.616 1.00 0.00 C ATOM 165 NE ARG A 13 -6.287 1.843 4.656 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.397 2.453 4.342 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.393 3.384 3.428 1.00 0.00 N ATOM 168 NH2 ARG A 13 -8.509 2.134 4.945 1.00 0.00 N ATOM 0 H ARG A 13 -2.009 -1.567 4.877 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.826 0.631 3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.780 -0.404 4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.272 0.963 5.600 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.967 2.537 4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.628 1.482 2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.944 1.297 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.618 0.021 3.786 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.939 1.879 5.614 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.522 3.635 2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.260 3.861 3.182 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.511 1.408 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.377 2.611 4.700 1.00 0.00 H new ATOM 182 N THR A 14 -1.215 2.631 4.795 1.00 0.00 N ATOM 183 CA THR A 14 -0.346 3.608 5.510 1.00 0.00 C ATOM 184 C THR A 14 -1.197 4.774 6.017 1.00 0.00 C ATOM 185 O THR A 14 -2.251 5.053 5.480 1.00 0.00 O ATOM 186 CB THR A 14 0.727 4.135 4.553 1.00 0.00 C ATOM 187 OG1 THR A 14 0.401 3.752 3.225 1.00 0.00 O ATOM 188 CG2 THR A 14 2.087 3.553 4.940 1.00 0.00 C ATOM 0 H THR A 14 -2.016 3.036 4.311 1.00 0.00 H new ATOM 0 HA THR A 14 0.134 3.115 6.356 1.00 0.00 H new ATOM 0 HB THR A 14 0.772 5.222 4.615 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.477 4.115 2.986 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.851 3.928 4.259 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.333 3.850 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.048 2.465 4.878 1.00 0.00 H new ATOM 196 N PRO A 15 -0.710 5.425 7.045 1.00 0.00 N ATOM 197 CA PRO A 15 -1.400 6.573 7.661 1.00 0.00 C ATOM 198 C PRO A 15 -1.207 7.835 6.815 1.00 0.00 C ATOM 199 O PRO A 15 -1.917 8.809 6.965 1.00 0.00 O ATOM 200 CB PRO A 15 -0.711 6.716 9.021 1.00 0.00 C ATOM 201 CG PRO A 15 0.674 6.040 8.880 1.00 0.00 C ATOM 202 CD PRO A 15 0.573 5.075 7.686 1.00 0.00 C ATOM 0 HA PRO A 15 -2.477 6.430 7.746 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.605 7.766 9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.298 6.240 9.806 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.453 6.784 8.712 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.937 5.503 9.791 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.409 5.203 6.999 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.585 4.035 8.012 1.00 0.00 H new ATOM 210 N ASP A 16 -0.249 7.827 5.929 1.00 0.00 N ATOM 211 CA ASP A 16 -0.011 9.028 5.079 1.00 0.00 C ATOM 212 C ASP A 16 -1.173 9.197 4.097 1.00 0.00 C ATOM 213 O ASP A 16 -1.681 10.283 3.902 1.00 0.00 O ATOM 214 CB ASP A 16 1.294 8.851 4.299 1.00 0.00 C ATOM 215 CG ASP A 16 1.960 10.214 4.103 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.611 11.131 4.826 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.810 10.314 3.234 1.00 0.00 O ATOM 0 H ASP A 16 0.379 7.042 5.757 1.00 0.00 H new ATOM 0 HA ASP A 16 0.061 9.912 5.712 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.964 8.181 4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.092 8.390 3.332 1.00 0.00 H new ATOM 222 N GLY A 17 -1.597 8.131 3.474 1.00 0.00 N ATOM 223 CA GLY A 17 -2.724 8.231 2.503 1.00 0.00 C ATOM 224 C GLY A 17 -2.361 7.484 1.219 1.00 0.00 C ATOM 225 O GLY A 17 -2.673 7.917 0.128 1.00 0.00 O ATOM 0 H GLY A 17 -1.211 7.195 3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.630 7.809 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.934 9.277 2.280 1.00 0.00 H new ATOM 229 N ARG A 18 -1.703 6.364 1.341 1.00 0.00 N ATOM 230 CA ARG A 18 -1.320 5.590 0.127 1.00 0.00 C ATOM 231 C ARG A 18 -1.386 4.094 0.436 1.00 0.00 C ATOM 232 O ARG A 18 -1.696 3.692 1.540 1.00 0.00 O ATOM 233 CB ARG A 18 0.107 5.963 -0.285 1.00 0.00 C ATOM 234 CG ARG A 18 0.160 6.190 -1.797 1.00 0.00 C ATOM 235 CD ARG A 18 -0.066 7.672 -2.102 1.00 0.00 C ATOM 236 NE ARG A 18 1.237 8.315 -2.434 1.00 0.00 N ATOM 237 CZ ARG A 18 1.280 9.302 -3.287 1.00 0.00 C ATOM 238 NH1 ARG A 18 0.198 9.985 -3.549 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.402 9.607 -3.877 1.00 0.00 N ATOM 0 H ARG A 18 -1.414 5.952 2.228 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.007 5.824 -0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.424 6.864 0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.798 5.169 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.126 5.871 -2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.600 5.586 -2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.760 7.781 -2.935 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.519 8.166 -1.243 1.00 0.00 H new ATOM 0 HE ARG A 18 2.096 7.984 -1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.680 9.747 -3.087 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.231 10.756 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.247 9.074 -3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.434 10.378 -4.543 1.00 0.00 H new ATOM 253 N CYS A 19 -1.096 3.262 -0.529 1.00 0.00 N ATOM 254 CA CYS A 19 -1.144 1.793 -0.287 1.00 0.00 C ATOM 255 C CYS A 19 0.255 1.201 -0.473 1.00 0.00 C ATOM 256 O CYS A 19 0.807 1.219 -1.555 1.00 0.00 O ATOM 257 CB CYS A 19 -2.110 1.145 -1.279 1.00 0.00 C ATOM 258 SG CYS A 19 -3.717 1.970 -1.185 1.00 0.00 S ATOM 0 H CYS A 19 -0.828 3.538 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.487 1.602 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.711 1.217 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.221 0.084 -1.055 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.537 1.420 -2.030 1.00 0.00 H new ATOM 263 N LYS A 20 0.832 0.677 0.572 1.00 0.00 N ATOM 264 CA LYS A 20 2.194 0.084 0.453 1.00 0.00 C ATOM 265 C LYS A 20 2.085 -1.441 0.385 1.00 0.00 C ATOM 266 O LYS A 20 1.116 -2.012 0.844 1.00 0.00 O ATOM 267 CB LYS A 20 3.031 0.484 1.670 1.00 0.00 C ATOM 268 CG LYS A 20 3.021 2.007 1.818 1.00 0.00 C ATOM 269 CD LYS A 20 3.669 2.641 0.587 1.00 0.00 C ATOM 270 CE LYS A 20 4.484 3.864 1.011 1.00 0.00 C ATOM 271 NZ LYS A 20 3.926 5.082 0.360 1.00 0.00 N ATOM 0 H LYS A 20 0.420 0.633 1.504 1.00 0.00 H new ATOM 0 HA LYS A 20 2.673 0.452 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.630 0.018 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.054 0.126 1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.998 2.366 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.561 2.299 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.313 1.917 0.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.902 2.933 -0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.458 3.974 2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.529 3.734 0.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.480 5.914 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.973 4.976 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.935 5.208 0.651 1.00 0.00 H new ATOM 285 N PRO A 21 3.087 -2.053 -0.191 1.00 0.00 N ATOM 286 CA PRO A 21 3.141 -3.518 -0.343 1.00 0.00 C ATOM 287 C PRO A 21 3.556 -4.178 0.975 1.00 0.00 C ATOM 288 O PRO A 21 3.634 -3.537 2.005 1.00 0.00 O ATOM 289 CB PRO A 21 4.214 -3.726 -1.417 1.00 0.00 C ATOM 290 CG PRO A 21 5.095 -2.456 -1.404 1.00 0.00 C ATOM 291 CD PRO A 21 4.259 -1.344 -0.746 1.00 0.00 C ATOM 0 HA PRO A 21 2.181 -3.957 -0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.809 -4.614 -1.205 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.760 -3.874 -2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.015 -2.629 -0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.384 -2.175 -2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.821 -0.832 0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.960 -0.588 -1.472 1.00 0.00 H new ATOM 299 N THR A 22 3.823 -5.453 0.950 1.00 0.00 N ATOM 300 CA THR A 22 4.234 -6.156 2.199 1.00 0.00 C ATOM 301 C THR A 22 5.478 -7.000 1.917 1.00 0.00 C ATOM 302 O THR A 22 5.721 -7.998 2.566 1.00 0.00 O ATOM 303 CB THR A 22 3.093 -7.061 2.671 1.00 0.00 C ATOM 304 OG1 THR A 22 3.491 -7.740 3.854 1.00 0.00 O ATOM 305 CG2 THR A 22 2.764 -8.083 1.582 1.00 0.00 C ATOM 0 H THR A 22 3.775 -6.041 0.118 1.00 0.00 H new ATOM 0 HA THR A 22 4.460 -5.425 2.976 1.00 0.00 H new ATOM 0 HB THR A 22 2.210 -6.456 2.876 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.352 -8.182 3.703 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.952 -8.726 1.920 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.461 -7.562 0.674 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.645 -8.690 1.375 1.00 0.00 H new