USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -49:sc= -0.718 USER MOD Single : A 11 SER OG : rot -136:sc= -1.5! USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.400 -6.950 1.104 1.00 0.00 N ATOM 22 CA CYS A 2 3.032 -6.641 0.725 1.00 0.00 C ATOM 23 C CYS A 2 2.915 -5.128 0.536 1.00 0.00 C ATOM 24 O CYS A 2 2.238 -4.664 -0.380 1.00 0.00 O ATOM 25 CB CYS A 2 2.027 -7.168 1.750 1.00 0.00 C ATOM 26 SG CYS A 2 1.429 -8.869 1.435 1.00 0.00 S ATOM 0 HA CYS A 2 2.791 -7.142 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.487 -7.137 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.170 -6.496 1.776 1.00 0.00 H new ATOM 30 N LYS A 3 3.585 -4.400 1.417 1.00 0.00 N ATOM 31 CA LYS A 3 3.564 -2.949 1.360 1.00 0.00 C ATOM 32 C LYS A 3 2.115 -2.460 1.432 1.00 0.00 C ATOM 33 O LYS A 3 1.184 -3.237 1.225 1.00 0.00 O ATOM 34 CB LYS A 3 4.319 -2.450 0.125 1.00 0.00 C ATOM 35 CG LYS A 3 3.351 -1.898 -0.924 1.00 0.00 C ATOM 36 CD LYS A 3 4.096 -1.502 -2.200 1.00 0.00 C ATOM 37 CE LYS A 3 3.134 -0.911 -3.234 1.00 0.00 C ATOM 38 NZ LYS A 3 3.727 0.287 -3.869 1.00 0.00 N ATOM 0 H LYS A 3 4.146 -4.789 2.175 1.00 0.00 H new ATOM 0 HA LYS A 3 4.087 -2.527 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.027 -1.674 0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.900 -3.266 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.595 -2.648 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.827 -1.032 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.872 -0.774 -1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.596 -2.375 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.905 -1.657 -3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.192 -0.646 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.061 0.675 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.923 1.004 -3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.614 0.025 -4.345 1.00 0.00 H new ATOM 47 N PHE A 4 1.972 -1.177 1.729 1.00 0.00 N ATOM 48 CA PHE A 4 0.653 -0.576 1.833 1.00 0.00 C ATOM 49 C PHE A 4 0.311 0.217 0.568 1.00 0.00 C ATOM 50 O PHE A 4 -0.295 -0.316 -0.358 1.00 0.00 O ATOM 51 CB PHE A 4 0.689 0.380 3.026 1.00 0.00 C ATOM 52 CG PHE A 4 0.506 -0.309 4.380 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.597 -1.072 4.611 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.444 -0.159 5.352 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.768 -1.710 5.868 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.274 -0.797 6.608 1.00 0.00 C ATOM 57 CZ PHE A 4 0.172 -1.561 6.840 1.00 0.00 C ATOM 0 H PHE A 4 2.747 -0.537 1.901 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.101 -1.353 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.641 0.910 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.093 1.129 2.902 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.342 -1.192 3.838 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.319 0.446 5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.644 -2.314 6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.019 -0.676 7.380 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.044 -2.049 7.795 1.00 0.00 H new ATOM 66 N GLU A 5 0.716 1.480 0.574 1.00 0.00 N ATOM 67 CA GLU A 5 0.459 2.350 -0.559 1.00 0.00 C ATOM 68 C GLU A 5 0.660 3.814 -0.159 1.00 0.00 C ATOM 69 O GLU A 5 0.987 4.108 0.990 1.00 0.00 O ATOM 70 CB GLU A 5 -0.945 2.124 -1.120 1.00 0.00 C ATOM 71 CG GLU A 5 -0.884 1.460 -2.499 1.00 0.00 C ATOM 72 CD GLU A 5 -1.242 -0.024 -2.408 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.377 -0.886 -2.625 1.00 0.00 O ATOM 0 H GLU A 5 1.219 1.919 1.345 1.00 0.00 H new ATOM 0 HA GLU A 5 1.171 2.106 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.518 1.498 -0.436 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.469 3.077 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.571 1.963 -3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.117 1.572 -2.917 1.00 0.00 H new ATOM 138 N THR A 8 -3.490 4.375 0.435 1.00 0.00 N ATOM 139 CA THR A 8 -4.146 3.120 0.761 1.00 0.00 C ATOM 140 C THR A 8 -3.211 2.225 1.575 1.00 0.00 C ATOM 141 O THR A 8 -1.991 2.381 1.521 1.00 0.00 O ATOM 142 CB THR A 8 -4.616 2.479 -0.547 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.652 2.902 -1.507 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.931 3.074 -1.053 1.00 0.00 C ATOM 0 HA THR A 8 -5.019 3.282 1.393 1.00 0.00 H new ATOM 0 HB THR A 8 -4.736 1.406 -0.401 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.522 3.871 -1.435 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.218 2.583 -1.983 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.710 2.922 -0.306 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.803 4.142 -1.231 1.00 0.00 H new ATOM 152 N PHE A 9 -3.816 1.303 2.311 1.00 0.00 N ATOM 153 CA PHE A 9 -3.053 0.383 3.134 1.00 0.00 C ATOM 154 C PHE A 9 -3.599 -1.042 3.017 1.00 0.00 C ATOM 155 O PHE A 9 -3.537 -1.816 3.971 1.00 0.00 O ATOM 156 CB PHE A 9 -3.197 0.852 4.582 1.00 0.00 C ATOM 157 CG PHE A 9 -1.912 1.424 5.185 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.265 2.446 4.563 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.413 0.906 6.340 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.071 2.975 5.121 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.219 1.436 6.898 1.00 0.00 C ATOM 162 CZ PHE A 9 0.426 2.458 6.275 1.00 0.00 C ATOM 0 H PHE A 9 -4.827 1.175 2.353 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.012 0.373 2.811 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.978 1.611 4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.530 0.013 5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.659 2.855 3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.925 0.092 6.832 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.442 3.788 4.628 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.176 1.027 7.816 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.335 2.860 6.698 1.00 0.00 H new ATOM 197 N SER A 11 -2.577 -3.808 1.324 1.00 0.00 N ATOM 198 CA SER A 11 -1.544 -4.776 1.647 1.00 0.00 C ATOM 199 C SER A 11 -1.981 -6.175 1.205 1.00 0.00 C ATOM 200 O SER A 11 -2.991 -6.692 1.679 1.00 0.00 O ATOM 201 CB SER A 11 -1.228 -4.769 3.145 1.00 0.00 C ATOM 202 OG SER A 11 -1.266 -3.453 3.690 1.00 0.00 O ATOM 0 HA SER A 11 -0.637 -4.498 1.111 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.945 -5.400 3.670 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.241 -5.202 3.310 1.00 0.00 H new ATOM 0 HG SER A 11 -0.495 -3.321 4.280 1.00 0.00 H new ATOM 207 N CYS A 12 -1.198 -6.745 0.300 1.00 0.00 N ATOM 208 CA CYS A 12 -1.491 -8.074 -0.211 1.00 0.00 C ATOM 209 C CYS A 12 -2.821 -8.015 -0.966 1.00 0.00 C ATOM 210 O CYS A 12 -3.795 -8.651 -0.563 1.00 0.00 O ATOM 211 CB CYS A 12 -1.514 -9.118 0.906 1.00 0.00 C ATOM 212 SG CYS A 12 -0.462 -8.721 2.351 1.00 0.00 S ATOM 0 H CYS A 12 -0.362 -6.311 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.700 -8.387 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.542 -9.243 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.196 -10.076 0.495 1.00 0.00 H new