USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.098 1.986 2.158 1.00 25.00 N ATOM 30 CA LEU A 3 5.630 1.815 3.514 1.00 25.00 C ATOM 31 C LEU A 3 6.120 0.399 3.794 1.00 25.00 C ATOM 32 O LEU A 3 7.026 0.220 4.583 1.00 25.00 O ATOM 33 CB LEU A 3 4.545 2.184 4.548 1.00 25.00 C ATOM 34 CG LEU A 3 4.912 2.124 6.050 1.00 25.00 C ATOM 35 CD1 LEU A 3 6.112 3.015 6.381 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.712 2.553 6.879 1.00 25.00 C ATOM 0 HA LEU A 3 6.491 2.478 3.596 1.00 25.00 H new ATOM 0 HB2 LEU A 3 4.207 3.197 4.329 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.694 1.522 4.387 1.00 25.00 H new ATOM 0 HG LEU A 3 5.188 1.097 6.288 1.00 25.00 H new ATOM 0 HD11 LEU A 3 6.336 2.943 7.445 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.978 2.688 5.805 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.878 4.049 6.128 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.968 2.512 7.938 1.00 25.00 H new ATOM 0 HD22 LEU A 3 3.432 3.572 6.613 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.875 1.883 6.681 1.00 25.00 H new ATOM 48 N SER A 4 5.539 -0.602 3.148 1.00 25.00 N ATOM 49 CA SER A 4 5.879 -2.001 3.423 1.00 25.00 C ATOM 50 C SER A 4 7.372 -2.296 3.299 1.00 25.00 C ATOM 51 O SER A 4 7.907 -3.094 4.063 1.00 25.00 O ATOM 52 CB SER A 4 5.100 -2.935 2.489 1.00 25.00 C ATOM 53 OG SER A 4 5.295 -4.287 2.867 1.00 25.00 O ATOM 0 H SER A 4 4.828 -0.476 2.428 1.00 25.00 H new ATOM 0 HA SER A 4 5.598 -2.181 4.461 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.038 -2.691 2.523 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.428 -2.787 1.460 1.00 25.00 H new ATOM 0 HG SER A 4 4.791 -4.871 2.263 1.00 25.00 H new ATOM 59 N SER A 5 8.062 -1.648 2.369 1.00 25.00 N ATOM 60 CA SER A 5 9.499 -1.879 2.213 1.00 25.00 C ATOM 61 C SER A 5 10.259 -1.413 3.456 1.00 25.00 C ATOM 62 O SER A 5 11.034 -2.175 4.040 1.00 25.00 O ATOM 63 CB SER A 5 10.030 -1.157 0.971 1.00 25.00 C ATOM 64 OG SER A 5 11.417 -1.391 0.804 1.00 25.00 O ATOM 0 H SER A 5 7.663 -0.970 1.720 1.00 25.00 H new ATOM 0 HA SER A 5 9.657 -2.950 2.089 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.491 -1.500 0.088 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.846 -0.086 1.061 1.00 25.00 H new ATOM 0 HG SER A 5 11.734 -0.922 0.004 1.00 25.00 H new ATOM 70 N LEU A 6 9.997 -0.184 3.887 1.00 25.00 N ATOM 71 CA LEU A 6 10.664 0.376 5.067 1.00 25.00 C ATOM 72 C LEU A 6 10.215 -0.388 6.310 1.00 25.00 C ATOM 73 O LEU A 6 10.997 -0.671 7.214 1.00 25.00 O ATOM 74 CB LEU A 6 10.324 1.870 5.179 1.00 25.00 C ATOM 75 CG LEU A 6 11.190 2.713 6.131 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.173 4.166 5.650 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.712 2.661 7.587 1.00 25.00 C ATOM 0 H LEU A 6 9.330 0.446 3.441 1.00 25.00 H new ATOM 0 HA LEU A 6 11.745 0.276 4.975 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.390 2.308 4.183 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.285 1.958 5.498 1.00 25.00 H new ATOM 0 HG LEU A 6 12.197 2.295 6.112 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.783 4.777 6.315 1.00 25.00 H new ATOM 0 HD12 LEU A 6 11.575 4.219 4.638 1.00 25.00 H new ATOM 0 HD13 LEU A 6 10.149 4.538 5.653 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.365 3.276 8.206 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.692 3.039 7.649 1.00 25.00 H new ATOM 0 HD23 LEU A 6 10.739 1.631 7.942 1.00 25.00 H new ATOM 89 N TRP A 7 8.957 -0.776 6.316 1.00 25.00 N ATOM 90 CA TRP A 7 8.384 -1.549 7.399 1.00 25.00 C ATOM 91 C TRP A 7 9.139 -2.861 7.609 1.00 25.00 C ATOM 92 O TRP A 7 9.491 -3.204 8.722 1.00 25.00 O ATOM 93 CB TRP A 7 6.911 -1.830 7.104 1.00 25.00 C ATOM 94 CG TRP A 7 6.190 -2.311 8.291 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.432 -1.578 9.135 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.156 -3.653 8.799 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.923 -2.340 10.142 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.366 -3.627 9.991 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.714 -4.875 8.383 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.147 -4.780 10.776 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.503 -6.032 9.168 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.733 -5.969 10.358 1.00 25.00 C ATOM 0 H TRP A 7 8.299 -0.563 5.566 1.00 25.00 H new ATOM 0 HA TRP A 7 8.469 -0.967 8.317 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.436 -0.921 6.736 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.836 -2.573 6.310 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.252 -0.519 9.025 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.312 -2.007 10.887 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.296 -4.929 7.475 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.544 -4.739 11.671 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.932 -6.973 8.859 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.600 -6.862 10.950 1.00 25.00 H new ATOM 113 N LYS A 8 9.458 -3.582 6.550 1.00 25.00 N ATOM 114 CA LYS A 8 10.194 -4.828 6.720 1.00 25.00 C ATOM 115 C LYS A 8 11.649 -4.585 7.123 1.00 25.00 C ATOM 116 O LYS A 8 12.255 -5.418 7.784 1.00 25.00 O ATOM 117 CB LYS A 8 10.118 -5.694 5.471 1.00 25.00 C ATOM 118 CG LYS A 8 8.739 -6.344 5.327 1.00 25.00 C ATOM 119 CD LYS A 8 8.712 -7.331 4.183 1.00 25.00 C ATOM 120 CE LYS A 8 7.291 -7.770 3.859 1.00 25.00 C ATOM 121 NZ LYS A 8 7.249 -9.207 3.436 1.00 25.00 N ATOM 0 H LYS A 8 9.228 -3.339 5.586 1.00 25.00 H new ATOM 0 HA LYS A 8 9.714 -5.367 7.537 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.329 -5.086 4.591 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.884 -6.468 5.515 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.476 -6.852 6.255 1.00 25.00 H new ATOM 0 HG3 LYS A 8 7.987 -5.573 5.162 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.165 -6.879 3.300 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.314 -8.203 4.439 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.656 -7.627 4.733 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.886 -7.143 3.065 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.268 -9.477 3.222 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.837 -9.337 2.588 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.613 -9.806 4.204 1.00 25.00 H new ATOM 135 N LYS A 9 12.198 -3.418 6.818 1.00 25.00 N ATOM 136 CA LYS A 9 13.529 -3.074 7.333 1.00 25.00 C ATOM 137 C LYS A 9 13.442 -2.855 8.853 1.00 25.00 C ATOM 138 O LYS A 9 14.317 -3.298 9.592 1.00 25.00 O ATOM 139 CB LYS A 9 14.105 -1.820 6.664 1.00 25.00 C ATOM 140 CG LYS A 9 15.020 -2.088 5.456 1.00 25.00 C ATOM 141 CD LYS A 9 14.236 -2.452 4.192 1.00 25.00 C ATOM 142 CE LYS A 9 15.148 -2.606 2.966 1.00 25.00 C ATOM 143 NZ LYS A 9 16.043 -3.824 3.026 1.00 25.00 N ATOM 0 H LYS A 9 11.762 -2.705 6.233 1.00 25.00 H new ATOM 0 HA LYS A 9 14.200 -3.902 7.103 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.279 -1.187 6.341 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.667 -1.255 7.408 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.626 -1.203 5.261 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.708 -2.898 5.698 1.00 25.00 H new ATOM 0 HD2 LYS A 9 13.694 -3.383 4.358 1.00 25.00 H new ATOM 0 HD3 LYS A 9 13.491 -1.681 3.994 1.00 25.00 H new ATOM 0 HE2 LYS A 9 14.531 -2.663 2.069 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.768 -1.714 2.870 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.630 -3.866 2.169 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 16.657 -3.763 3.863 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.458 -4.682 3.087 1.00 25.00 H new ATOM 157 N LEU A 10 12.394 -2.183 9.311 1.00 25.00 N ATOM 158 CA LEU A 10 12.228 -1.904 10.744 1.00 25.00 C ATOM 159 C LEU A 10 11.760 -3.142 11.527 1.00 25.00 C ATOM 160 O LEU A 10 11.991 -3.245 12.725 1.00 25.00 O ATOM 161 CB LEU A 10 11.309 -0.680 10.964 1.00 25.00 C ATOM 162 CG LEU A 10 9.778 -0.816 11.078 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.319 -1.110 12.510 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.136 0.483 10.605 1.00 25.00 C ATOM 0 H LEU A 10 11.646 -1.820 8.720 1.00 25.00 H new ATOM 0 HA LEU A 10 13.208 -1.650 11.148 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.650 -0.192 11.877 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.503 0.010 10.142 1.00 25.00 H new ATOM 0 HG LEU A 10 9.471 -1.659 10.459 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.233 -1.196 12.533 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.765 -2.045 12.850 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.633 -0.298 13.167 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.052 0.401 10.680 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.482 1.308 11.228 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.415 0.670 9.568 1.00 25.00 H new ATOM 176 N LYS A 11 11.175 -4.107 10.818 1.00 25.00 N ATOM 177 CA LYS A 11 10.753 -5.400 11.387 1.00 25.00 C ATOM 178 C LYS A 11 11.876 -6.092 12.132 1.00 25.00 C ATOM 179 O LYS A 11 11.620 -6.835 13.056 1.00 25.00 O ATOM 180 CB LYS A 11 10.251 -6.318 10.261 1.00 25.00 C ATOM 181 CG LYS A 11 9.756 -7.726 10.697 1.00 25.00 C ATOM 182 CD LYS A 11 9.464 -8.594 9.475 1.00 25.00 C ATOM 183 CE LYS A 11 9.252 -10.067 9.861 1.00 25.00 C ATOM 184 NZ LYS A 11 8.057 -10.286 10.747 1.00 25.00 N ATOM 0 H LYS A 11 10.976 -4.018 9.822 1.00 25.00 H new ATOM 0 HA LYS A 11 9.954 -5.198 12.101 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.436 -5.812 9.744 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.056 -6.446 9.538 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.511 -8.206 11.319 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.856 -7.629 11.305 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.575 -8.220 8.967 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.291 -8.518 8.769 1.00 25.00 H new ATOM 0 HE2 LYS A 11 9.136 -10.660 8.954 1.00 25.00 H new ATOM 0 HE3 LYS A 11 10.144 -10.434 10.369 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.971 -11.298 10.970 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 8.175 -9.746 11.628 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 7.198 -9.965 10.257 1.00 25.00 H new ATOM 198 N LYS A 12 13.119 -5.805 11.784 1.00 25.00 N ATOM 199 CA LYS A 12 14.265 -6.353 12.522 1.00 25.00 C ATOM 200 C LYS A 12 14.209 -6.031 14.025 1.00 25.00 C ATOM 201 O LYS A 12 14.665 -6.810 14.839 1.00 25.00 O ATOM 202 CB LYS A 12 15.568 -5.809 11.945 1.00 25.00 C ATOM 203 CG LYS A 12 15.847 -6.248 10.509 1.00 25.00 C ATOM 204 CD LYS A 12 17.280 -5.918 10.088 1.00 25.00 C ATOM 205 CE LYS A 12 17.549 -4.403 10.025 1.00 25.00 C ATOM 206 NZ LYS A 12 18.958 -4.108 9.619 1.00 25.00 N ATOM 0 H LYS A 12 13.369 -5.200 11.001 1.00 25.00 H new ATOM 0 HA LYS A 12 14.221 -7.436 12.411 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.542 -4.720 11.982 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.395 -6.130 12.579 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.678 -7.321 10.416 1.00 25.00 H new ATOM 0 HG3 LYS A 12 15.146 -5.756 9.835 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.975 -6.377 10.791 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.477 -6.359 9.111 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.862 -3.940 9.317 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.350 -3.957 11.000 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.102 -3.078 9.587 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.613 -4.528 10.309 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.140 -4.512 8.678 1.00 25.00 H new ATOM 220 N ILE A 13 13.659 -4.879 14.374 1.00 25.00 N ATOM 221 CA ILE A 13 13.535 -4.459 15.772 1.00 25.00 C ATOM 222 C ILE A 13 12.420 -5.264 16.444 1.00 25.00 C ATOM 223 O ILE A 13 12.510 -5.620 17.604 1.00 25.00 O ATOM 224 CB ILE A 13 13.192 -2.934 15.851 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.276 -2.111 15.115 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.085 -2.461 17.327 1.00 25.00 C ATOM 227 CD1 ILE A 13 13.903 -0.635 14.871 1.00 25.00 C ATOM 0 H ILE A 13 13.286 -4.207 13.704 1.00 25.00 H new ATOM 0 HA ILE A 13 14.482 -4.636 16.282 1.00 25.00 H new ATOM 0 HB ILE A 13 12.226 -2.777 15.370 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.198 -2.148 15.695 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.483 -2.584 14.155 1.00 25.00 H new ATOM 0 HG21 ILE A 13 12.846 -1.398 17.352 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.299 -3.022 17.833 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.035 -2.631 17.833 1.00 25.00 H new ATOM 0 HD11 ILE A 13 14.720 -0.135 14.350 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.000 -0.584 14.263 1.00 25.00 H new ATOM 0 HD13 ILE A 13 13.726 -0.142 15.827 1.00 25.00 H new ATOM 239 N ILE A 14 11.372 -5.554 15.680 1.00 25.00 N ATOM 240 CA ILE A 14 10.211 -6.305 16.183 1.00 25.00 C ATOM 241 C ILE A 14 10.604 -7.774 16.407 1.00 25.00 C ATOM 242 O ILE A 14 10.117 -8.433 17.310 1.00 25.00 O ATOM 243 CB ILE A 14 9.026 -6.227 15.133 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.701 -4.745 14.816 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.759 -6.950 15.656 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.614 -4.533 13.720 1.00 25.00 C ATOM 0 H ILE A 14 11.296 -5.280 14.700 1.00 25.00 H new ATOM 0 HA ILE A 14 9.884 -5.869 17.127 1.00 25.00 H new ATOM 0 HB ILE A 14 9.347 -6.732 14.222 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.372 -4.256 15.733 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.617 -4.247 14.500 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.966 -6.878 14.912 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.989 -7.999 15.840 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.430 -6.482 16.584 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.455 -3.466 13.567 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.945 -4.988 12.786 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.681 -4.997 14.039 1.00 25.00 H new ATOM 258 N ALA A 15 11.473 -8.273 15.540 1.00 25.00 N ATOM 259 CA ALA A 15 11.893 -9.669 15.554 1.00 25.00 C ATOM 260 C ALA A 15 12.861 -10.037 16.693 1.00 25.00 C ATOM 261 O ALA A 15 12.952 -11.206 17.066 1.00 25.00 O ATOM 262 CB ALA A 15 12.536 -10.007 14.198 1.00 25.00 C ATOM 0 H ALA A 15 11.909 -7.719 14.803 1.00 25.00 H new ATOM 0 HA ALA A 15 10.995 -10.260 15.733 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.855 -11.049 14.196 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.809 -9.848 13.401 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.400 -9.363 14.035 1.00 25.00 H new