USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 32:sc= 0.581 USER MOD Single : A 11 SER OG : rot -111:sc= 0.754 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 1.852 -7.323 4.011 1.00 0.00 N ATOM 24 CA CYS A 2 1.116 -6.117 3.671 1.00 0.00 C ATOM 25 C CYS A 2 2.051 -5.188 2.893 1.00 0.00 C ATOM 26 O CYS A 2 3.213 -5.022 3.258 1.00 0.00 O ATOM 27 CB CYS A 2 0.539 -5.438 4.914 1.00 0.00 C ATOM 28 SG CYS A 2 -0.360 -6.554 6.053 1.00 0.00 S ATOM 0 HA CYS A 2 0.259 -6.373 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.353 -4.962 5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.138 -4.645 4.596 1.00 0.00 H new ATOM 33 N LYS A 3 1.508 -4.607 1.834 1.00 0.00 N ATOM 34 CA LYS A 3 2.277 -3.698 1.001 1.00 0.00 C ATOM 35 C LYS A 3 1.375 -2.554 0.534 1.00 0.00 C ATOM 36 O LYS A 3 0.185 -2.753 0.300 1.00 0.00 O ATOM 37 CB LYS A 3 2.947 -4.460 -0.144 1.00 0.00 C ATOM 38 CG LYS A 3 1.930 -4.835 -1.223 1.00 0.00 C ATOM 39 CD LYS A 3 1.885 -6.350 -1.432 1.00 0.00 C ATOM 40 CE LYS A 3 2.975 -6.802 -2.407 1.00 0.00 C ATOM 41 NZ LYS A 3 3.222 -8.255 -2.267 1.00 0.00 N ATOM 0 H LYS A 3 0.544 -4.748 1.533 1.00 0.00 H new ATOM 0 HA LYS A 3 3.089 -3.250 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.736 -3.848 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.421 -5.362 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.942 -4.474 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.190 -4.343 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.015 -6.857 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.906 -6.639 -1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.674 -6.575 -3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.895 -6.250 -2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.964 -8.547 -2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.529 -8.463 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.346 -8.777 -2.472 1.00 0.00 H new ATOM 54 N PHE A 4 1.978 -1.380 0.412 1.00 0.00 N ATOM 55 CA PHE A 4 1.246 -0.204 -0.023 1.00 0.00 C ATOM 56 C PHE A 4 1.723 0.262 -1.402 1.00 0.00 C ATOM 57 O PHE A 4 2.831 -0.068 -1.822 1.00 0.00 O ATOM 58 CB PHE A 4 1.521 0.899 1.000 1.00 0.00 C ATOM 59 CG PHE A 4 1.779 0.383 2.417 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.023 -0.036 2.772 1.00 0.00 C ATOM 61 CD2 PHE A 4 0.764 0.345 3.320 1.00 0.00 C ATOM 62 CE1 PHE A 4 3.262 -0.515 4.088 1.00 0.00 C ATOM 63 CE2 PHE A 4 1.001 -0.135 4.636 1.00 0.00 C ATOM 64 CZ PHE A 4 2.246 -0.554 4.992 1.00 0.00 C ATOM 0 H PHE A 4 2.966 -1.219 0.607 1.00 0.00 H new ATOM 0 HA PHE A 4 0.183 -0.434 -0.096 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.385 1.477 0.672 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.671 1.581 1.022 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.829 -0.005 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.223 0.680 3.037 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.250 -0.848 4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.194 -0.167 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.428 -0.918 5.993 1.00 0.00 H new ATOM 74 N GLU A 5 0.864 1.022 -2.064 1.00 0.00 N ATOM 75 CA GLU A 5 1.184 1.536 -3.385 1.00 0.00 C ATOM 76 C GLU A 5 1.221 3.066 -3.365 1.00 0.00 C ATOM 77 O GLU A 5 1.325 3.701 -4.413 1.00 0.00 O ATOM 78 CB GLU A 5 0.175 1.009 -4.443 1.00 0.00 C ATOM 79 CG GLU A 5 0.745 0.631 -5.851 1.00 0.00 C ATOM 80 CD GLU A 5 0.512 -0.790 -6.371 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.892 -1.167 -7.472 1.00 0.00 O ATOM 0 H GLU A 5 -0.053 1.294 -1.711 1.00 0.00 H new ATOM 0 HA GLU A 5 2.174 1.177 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.317 0.128 -4.031 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.595 1.768 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.322 1.324 -6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.821 0.806 -5.832 1.00 0.00 H new ATOM 146 N THR A 8 -3.042 4.796 -2.513 1.00 0.00 N ATOM 147 CA THR A 8 -4.056 3.939 -3.101 1.00 0.00 C ATOM 148 C THR A 8 -3.934 2.514 -2.557 1.00 0.00 C ATOM 149 O THR A 8 -4.591 1.599 -3.051 1.00 0.00 O ATOM 150 CB THR A 8 -3.921 4.021 -4.623 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.843 5.419 -4.890 1.00 0.00 O ATOM 152 CG2 THR A 8 -5.191 3.575 -5.350 1.00 0.00 C ATOM 0 HA THR A 8 -5.058 4.272 -2.830 1.00 0.00 H new ATOM 0 HB THR A 8 -3.082 3.404 -4.945 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.406 5.872 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.040 3.653 -6.427 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.415 2.541 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.023 4.213 -5.053 1.00 0.00 H new ATOM 160 N PHE A 9 -3.088 2.373 -1.547 1.00 0.00 N ATOM 161 CA PHE A 9 -2.870 1.075 -0.931 1.00 0.00 C ATOM 162 C PHE A 9 -4.168 0.264 -0.885 1.00 0.00 C ATOM 163 O PHE A 9 -5.095 0.612 -0.156 1.00 0.00 O ATOM 164 CB PHE A 9 -2.392 1.334 0.498 1.00 0.00 C ATOM 165 CG PHE A 9 -2.701 0.195 1.473 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.215 -1.052 1.238 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.464 0.433 2.576 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.502 -2.108 2.143 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.749 -0.622 3.481 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.263 -1.871 3.245 1.00 0.00 C ATOM 0 H PHE A 9 -2.546 3.135 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.140 0.507 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.316 1.506 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.856 2.249 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.610 -1.240 0.363 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.852 1.424 2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.116 -3.099 1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.352 -0.434 4.357 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.482 -2.674 3.933 1.00 0.00 H new ATOM 204 N SER A 11 -4.544 -3.391 -0.266 1.00 0.00 N ATOM 205 CA SER A 11 -4.131 -4.734 0.103 1.00 0.00 C ATOM 206 C SER A 11 -4.118 -4.878 1.625 1.00 0.00 C ATOM 207 O SER A 11 -4.479 -3.947 2.344 1.00 0.00 O ATOM 208 CB SER A 11 -2.746 -5.061 -0.513 1.00 0.00 C ATOM 209 OG SER A 11 -1.659 -4.534 0.254 1.00 0.00 O ATOM 0 HA SER A 11 -4.847 -5.452 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.636 -6.142 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.699 -4.658 -1.525 1.00 0.00 H new ATOM 0 HG SER A 11 -1.228 -3.809 -0.245 1.00 0.00 H new ATOM 215 N CYS A 12 -3.697 -6.053 2.074 1.00 0.00 N ATOM 216 CA CYS A 12 -3.634 -6.331 3.499 1.00 0.00 C ATOM 217 C CYS A 12 -4.986 -5.973 4.119 1.00 0.00 C ATOM 218 O CYS A 12 -5.674 -4.950 3.646 1.00 0.00 O ATOM 219 CB CYS A 12 -2.482 -5.580 4.170 1.00 0.00 C ATOM 220 SG CYS A 12 -2.320 -5.871 5.968 1.00 0.00 S ATOM 0 H CYS A 12 -3.397 -6.822 1.476 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.433 -7.390 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.549 -5.866 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.615 -4.512 4.000 1.00 0.00 H new