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 -40:sc= -0.484 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.267 -5.737 1.502 1.00 0.00 N ATOM 22 CA CYS A 2 3.083 -6.394 0.977 1.00 0.00 C ATOM 23 C CYS A 2 2.491 -5.508 -0.122 1.00 0.00 C ATOM 24 O CYS A 2 2.629 -5.809 -1.307 1.00 0.00 O ATOM 25 CB CYS A 2 2.065 -6.692 2.079 1.00 0.00 C ATOM 26 SG CYS A 2 1.252 -8.326 1.950 1.00 0.00 S ATOM 0 HA CYS A 2 3.357 -7.361 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.566 -6.626 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.298 -5.918 2.065 1.00 0.00 H new ATOM 30 N LYS A 3 1.846 -4.435 0.311 1.00 0.00 N ATOM 31 CA LYS A 3 1.233 -3.505 -0.621 1.00 0.00 C ATOM 32 C LYS A 3 0.668 -2.312 0.154 1.00 0.00 C ATOM 33 O LYS A 3 -0.481 -1.923 -0.052 1.00 0.00 O ATOM 34 CB LYS A 3 0.199 -4.219 -1.491 1.00 0.00 C ATOM 35 CG LYS A 3 0.163 -3.626 -2.900 1.00 0.00 C ATOM 36 CD LYS A 3 1.045 -4.431 -3.856 1.00 0.00 C ATOM 37 CE LYS A 3 1.425 -3.600 -5.084 1.00 0.00 C ATOM 38 NZ LYS A 3 2.351 -4.358 -5.955 1.00 0.00 N ATOM 0 H LYS A 3 1.735 -4.189 1.295 1.00 0.00 H new ATOM 0 HA LYS A 3 1.978 -3.113 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.436 -5.281 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.786 -4.136 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.863 -3.615 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.502 -2.590 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.948 -4.754 -3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.518 -5.332 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.528 -3.333 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.893 -2.668 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.599 -3.781 -6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.214 -4.591 -5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.891 -5.236 -6.270 1.00 0.00 H new ATOM 47 N PHE A 4 1.500 -1.766 1.028 1.00 0.00 N ATOM 48 CA PHE A 4 1.096 -0.628 1.835 1.00 0.00 C ATOM 49 C PHE A 4 0.376 0.420 0.983 1.00 0.00 C ATOM 50 O PHE A 4 -0.528 1.102 1.466 1.00 0.00 O ATOM 51 CB PHE A 4 2.374 -0.009 2.406 1.00 0.00 C ATOM 52 CG PHE A 4 2.733 -0.505 3.809 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.576 -1.817 4.126 1.00 0.00 C ATOM 54 CD2 PHE A 4 3.205 0.369 4.738 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.908 -2.277 5.429 1.00 0.00 C ATOM 56 CE2 PHE A 4 3.537 -0.090 6.041 1.00 0.00 C ATOM 57 CZ PHE A 4 3.382 -1.402 6.359 1.00 0.00 C ATOM 0 H PHE A 4 2.452 -2.091 1.195 1.00 0.00 H new ATOM 0 HA PHE A 4 0.413 -0.953 2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.203 -0.226 1.732 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.260 1.075 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.199 -2.510 3.388 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.327 1.412 4.485 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.785 -3.320 5.682 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.913 0.604 6.779 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.635 -1.751 7.349 1.00 0.00 H new ATOM 66 N GLU A 5 0.800 0.513 -0.268 1.00 0.00 N ATOM 67 CA GLU A 5 0.204 1.464 -1.191 1.00 0.00 C ATOM 68 C GLU A 5 0.703 2.879 -0.891 1.00 0.00 C ATOM 69 O GLU A 5 1.524 3.073 0.005 1.00 0.00 O ATOM 70 CB GLU A 5 -1.324 1.400 -1.137 1.00 0.00 C ATOM 71 CG GLU A 5 -1.906 1.004 -2.496 1.00 0.00 C ATOM 72 CD GLU A 5 -2.408 2.235 -3.255 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.605 2.961 -3.859 1.00 0.00 O ATOM 0 H GLU A 5 1.549 -0.054 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 5 0.510 1.197 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.635 0.679 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.721 2.369 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.146 0.493 -3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.726 0.300 -2.354 1.00 0.00 H new ATOM 138 N THR A 8 -3.170 4.476 1.320 1.00 0.00 N ATOM 139 CA THR A 8 -3.962 3.368 1.827 1.00 0.00 C ATOM 140 C THR A 8 -3.057 2.330 2.495 1.00 0.00 C ATOM 141 O THR A 8 -1.885 2.594 2.750 1.00 0.00 O ATOM 142 CB THR A 8 -4.782 2.803 0.665 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.860 2.758 -0.421 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.870 3.769 0.191 1.00 0.00 C ATOM 0 HA THR A 8 -4.655 3.697 2.602 1.00 0.00 H new ATOM 0 HB THR A 8 -5.240 1.862 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.298 3.561 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.422 3.319 -0.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.554 3.978 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.410 4.699 -0.144 1.00 0.00 H new ATOM 152 N PHE A 9 -3.640 1.169 2.758 1.00 0.00 N ATOM 153 CA PHE A 9 -2.902 0.089 3.392 1.00 0.00 C ATOM 154 C PHE A 9 -3.501 -1.271 3.029 1.00 0.00 C ATOM 155 O PHE A 9 -3.495 -2.193 3.844 1.00 0.00 O ATOM 156 CB PHE A 9 -3.017 0.296 4.903 1.00 0.00 C ATOM 157 CG PHE A 9 -1.674 0.269 5.639 1.00 0.00 C ATOM 158 CD1 PHE A 9 -0.734 1.216 5.373 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.421 -0.702 6.557 1.00 0.00 C ATOM 160 CE1 PHE A 9 0.511 1.191 6.055 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.177 -0.727 7.239 1.00 0.00 C ATOM 162 CZ PHE A 9 0.764 0.219 6.974 1.00 0.00 C ATOM 0 H PHE A 9 -4.614 0.953 2.544 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.865 0.100 3.057 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.504 1.252 5.092 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.663 -0.478 5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.935 1.986 4.643 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.167 -1.454 6.767 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.257 1.943 5.845 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.023 -1.497 7.969 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.711 0.199 7.492 1.00 0.00 H new ATOM 197 N SER A 11 -2.397 -3.549 1.327 1.00 0.00 N ATOM 198 CA SER A 11 -1.396 -4.575 1.562 1.00 0.00 C ATOM 199 C SER A 11 -1.726 -5.826 0.745 1.00 0.00 C ATOM 200 O SER A 11 -2.896 -6.159 0.559 1.00 0.00 O ATOM 201 CB SER A 11 -1.300 -4.922 3.049 1.00 0.00 C ATOM 202 OG SER A 11 -0.212 -4.257 3.684 1.00 0.00 O ATOM 0 HA SER A 11 -0.428 -4.187 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.231 -4.649 3.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.182 -6.000 3.163 1.00 0.00 H new ATOM 0 HG SER A 11 -0.186 -4.504 4.632 1.00 0.00 H new ATOM 207 N CYS A 12 -0.675 -6.483 0.277 1.00 0.00 N ATOM 208 CA CYS A 12 -0.839 -7.691 -0.515 1.00 0.00 C ATOM 209 C CYS A 12 -1.535 -8.744 0.351 1.00 0.00 C ATOM 210 O CYS A 12 -1.733 -9.876 -0.084 1.00 0.00 O ATOM 211 CB CYS A 12 0.497 -8.194 -1.063 1.00 0.00 C ATOM 212 SG CYS A 12 1.534 -9.092 0.148 1.00 0.00 S ATOM 0 H CYS A 12 0.293 -6.202 0.431 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.456 -7.475 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.302 -8.851 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.062 -7.343 -1.443 1.00 0.00 H new