USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 55 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 2 CYS SG : rot -37:sc= -0.587 USER MOD Single : A 3 LYS NZ :NH3+ -138:sc= 0.789 (180deg=-0.716) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -19! (180deg=-20.4!) USER MOD Single : A 11 SER OG : rot -160:sc= -1.13 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 2.760 -4.157 1.039 1.00 0.00 N ATOM 22 CA CYS A 2 3.145 -2.763 0.889 1.00 0.00 C ATOM 23 C CYS A 2 2.236 -1.917 1.783 1.00 0.00 C ATOM 24 O CYS A 2 2.717 -1.198 2.659 1.00 0.00 O ATOM 25 CB CYS A 2 3.088 -2.314 -0.572 1.00 0.00 C ATOM 26 SG CYS A 2 1.605 -2.871 -1.489 1.00 0.00 S ATOM 0 HA CYS A 2 4.182 -2.633 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.130 -1.225 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.976 -2.683 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 2 1.286 -4.073 -1.110 1.00 0.00 H new ATOM 30 N LYS A 3 0.941 -2.029 1.531 1.00 0.00 N ATOM 31 CA LYS A 3 -0.038 -1.282 2.302 1.00 0.00 C ATOM 32 C LYS A 3 0.475 0.141 2.529 1.00 0.00 C ATOM 33 O LYS A 3 0.418 0.655 3.646 1.00 0.00 O ATOM 34 CB LYS A 3 -0.384 -2.025 3.594 1.00 0.00 C ATOM 35 CG LYS A 3 -1.382 -3.155 3.327 1.00 0.00 C ATOM 36 CD LYS A 3 -0.775 -4.218 2.412 1.00 0.00 C ATOM 37 CE LYS A 3 -1.331 -4.102 0.991 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.301 -5.187 0.723 1.00 0.00 N ATOM 0 H LYS A 3 0.546 -2.626 0.804 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.974 -1.199 1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.524 -2.434 4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.805 -1.327 4.318 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.682 -3.611 4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.284 -2.748 2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.309 -4.109 2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.988 -5.210 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.815 -3.134 0.861 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.515 -4.150 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.146 -5.563 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.171 -5.949 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.269 -4.813 0.795 1.00 0.00 H new ATOM 47 N PHE A 4 0.966 0.738 1.453 1.00 0.00 N ATOM 48 CA PHE A 4 1.490 2.091 1.521 1.00 0.00 C ATOM 49 C PHE A 4 2.290 2.434 0.264 1.00 0.00 C ATOM 50 O PHE A 4 3.464 2.083 0.156 1.00 0.00 O ATOM 51 CB PHE A 4 2.420 2.150 2.735 1.00 0.00 C ATOM 52 CG PHE A 4 1.906 3.036 3.871 1.00 0.00 C ATOM 53 CD1 PHE A 4 1.748 4.372 3.675 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.604 2.487 5.079 1.00 0.00 C ATOM 55 CE1 PHE A 4 1.271 5.196 4.729 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.127 3.309 6.134 1.00 0.00 C ATOM 57 CZ PHE A 4 0.970 4.646 5.936 1.00 0.00 C ATOM 0 H PHE A 4 1.012 0.309 0.529 1.00 0.00 H new ATOM 0 HA PHE A 4 0.669 2.804 1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.569 1.139 3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.395 2.517 2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.986 4.808 2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.727 1.426 5.235 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.148 6.257 4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.889 2.873 7.093 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.606 5.271 6.738 1.00 0.00 H new ATOM 66 N GLU A 5 1.623 3.116 -0.657 1.00 0.00 N ATOM 67 CA GLU A 5 2.256 3.510 -1.903 1.00 0.00 C ATOM 68 C GLU A 5 2.354 5.034 -1.990 1.00 0.00 C ATOM 69 O GLU A 5 2.640 5.581 -3.054 1.00 0.00 O ATOM 70 CB GLU A 5 1.504 2.937 -3.106 1.00 0.00 C ATOM 71 CG GLU A 5 0.323 3.831 -3.490 1.00 0.00 C ATOM 72 CD GLU A 5 -0.427 3.262 -4.696 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.205 2.879 -5.692 1.00 0.00 O ATOM 0 H GLU A 5 0.649 3.405 -0.564 1.00 0.00 H new ATOM 0 HA GLU A 5 3.266 3.100 -1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.184 2.842 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.145 1.935 -2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.358 3.923 -2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.682 4.834 -3.721 1.00 0.00 H new ATOM 138 N THR A 8 -1.996 5.785 0.803 1.00 0.00 N ATOM 139 CA THR A 8 -2.349 4.818 1.828 1.00 0.00 C ATOM 140 C THR A 8 -2.345 3.401 1.249 1.00 0.00 C ATOM 141 O THR A 8 -2.021 3.206 0.078 1.00 0.00 O ATOM 142 CB THR A 8 -3.698 5.226 2.420 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.507 5.122 3.829 1.00 0.00 O ATOM 144 CG2 THR A 8 -4.803 4.212 2.117 1.00 0.00 C ATOM 0 HA THR A 8 -1.614 4.810 2.632 1.00 0.00 H new ATOM 0 HB THR A 8 -3.984 6.202 2.028 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.335 5.371 4.291 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.739 4.551 2.560 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.925 4.119 1.038 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.533 3.243 2.537 1.00 0.00 H new ATOM 152 N PHE A 9 -2.708 2.449 2.094 1.00 0.00 N ATOM 153 CA PHE A 9 -2.750 1.058 1.682 1.00 0.00 C ATOM 154 C PHE A 9 -3.519 0.898 0.366 1.00 0.00 C ATOM 155 O PHE A 9 -4.735 0.713 0.373 1.00 0.00 O ATOM 156 CB PHE A 9 -3.481 0.285 2.781 1.00 0.00 C ATOM 157 CG PHE A 9 -4.162 -0.996 2.297 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.632 -1.697 1.259 1.00 0.00 C ATOM 159 CD2 PHE A 9 -5.299 -1.432 2.902 1.00 0.00 C ATOM 160 CE1 PHE A 9 -4.264 -2.887 0.809 1.00 0.00 C ATOM 161 CE2 PHE A 9 -5.932 -2.622 2.451 1.00 0.00 C ATOM 162 CZ PHE A 9 -5.401 -3.323 1.415 1.00 0.00 C ATOM 0 H PHE A 9 -2.976 2.614 3.064 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.737 0.686 1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.769 0.031 3.566 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.232 0.935 3.230 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.731 -1.349 0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.721 -0.874 3.725 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.842 -3.445 -0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.835 -2.969 2.932 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.882 -4.227 1.072 1.00 0.00 H new ATOM 171 N LYS A 10 -2.777 0.975 -0.728 1.00 0.00 N ATOM 172 CA LYS A 10 -3.374 0.842 -2.046 1.00 0.00 C ATOM 173 C LYS A 10 -2.268 0.632 -3.082 1.00 0.00 C ATOM 174 O LYS A 10 -1.810 1.585 -3.709 1.00 0.00 O ATOM 175 CB LYS A 10 -4.279 2.038 -2.348 1.00 0.00 C ATOM 176 CG LYS A 10 -3.558 3.357 -2.061 1.00 0.00 C ATOM 177 CD LYS A 10 -3.928 4.420 -3.098 1.00 0.00 C ATOM 178 CE LYS A 10 -3.346 4.075 -4.470 1.00 0.00 C ATOM 179 NZ LYS A 10 -1.991 4.653 -4.618 1.00 0.00 N ATOM 0 H LYS A 10 -1.768 1.128 -0.729 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.020 -0.035 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.590 2.009 -3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.184 1.975 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.820 3.710 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.480 3.196 -2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.013 4.501 -3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.556 5.392 -2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.301 2.993 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.999 4.457 -5.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.524 4.235 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.065 5.683 -4.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.431 4.448 -3.766 1.00 0.00 H new ATOM 191 N SER A 11 -1.871 -0.624 -3.230 1.00 0.00 N ATOM 192 CA SER A 11 -0.828 -0.971 -4.181 1.00 0.00 C ATOM 193 C SER A 11 -0.760 -2.490 -4.351 1.00 0.00 C ATOM 194 O SER A 11 -0.712 -2.991 -5.474 1.00 0.00 O ATOM 195 CB SER A 11 0.529 -0.427 -3.732 1.00 0.00 C ATOM 196 OG SER A 11 1.047 0.537 -4.643 1.00 0.00 O ATOM 0 H SER A 11 -2.252 -1.413 -2.708 1.00 0.00 H new ATOM 0 HA SER A 11 -1.073 -0.514 -5.140 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.430 0.024 -2.745 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.236 -1.251 -3.636 1.00 0.00 H new ATOM 0 HG SER A 11 2.014 0.625 -4.512 1.00 0.00 H new