USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 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+ 175:sc= 0 (180deg=-0.0203) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0201) 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 5.012 2.046 2.407 1.00 25.00 N ATOM 30 CA LEU A 3 5.371 1.806 3.804 1.00 25.00 C ATOM 31 C LEU A 3 5.926 0.407 4.009 1.00 25.00 C ATOM 32 O LEU A 3 6.853 0.232 4.777 1.00 25.00 O ATOM 33 CB LEU A 3 4.147 1.999 4.716 1.00 25.00 C ATOM 34 CG LEU A 3 4.355 1.799 6.239 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.435 2.735 6.799 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.036 2.056 6.957 1.00 25.00 C ATOM 0 HA LEU A 3 6.144 2.529 4.065 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.764 3.007 4.558 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.370 1.308 4.388 1.00 25.00 H new ATOM 0 HG LEU A 3 4.689 0.775 6.404 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.548 2.561 7.869 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.383 2.538 6.297 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.142 3.771 6.629 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.173 1.918 8.030 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.708 3.077 6.762 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.282 1.357 6.594 1.00 25.00 H new ATOM 48 N SER A 4 5.385 -0.582 3.312 1.00 25.00 N ATOM 49 CA SER A 4 5.790 -1.975 3.504 1.00 25.00 C ATOM 50 C SER A 4 7.278 -2.217 3.253 1.00 25.00 C ATOM 51 O SER A 4 7.883 -3.085 3.883 1.00 25.00 O ATOM 52 CB SER A 4 4.967 -2.876 2.589 1.00 25.00 C ATOM 53 OG SER A 4 3.584 -2.594 2.743 1.00 25.00 O ATOM 0 H SER A 4 4.662 -0.449 2.605 1.00 25.00 H new ATOM 0 HA SER A 4 5.606 -2.212 4.552 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.264 -2.723 1.552 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.161 -3.922 2.825 1.00 25.00 H new ATOM 0 HG SER A 4 3.064 -3.176 2.151 1.00 25.00 H new ATOM 59 N SER A 5 7.882 -1.432 2.371 1.00 25.00 N ATOM 60 CA SER A 5 9.311 -1.577 2.100 1.00 25.00 C ATOM 61 C SER A 5 10.115 -1.170 3.333 1.00 25.00 C ATOM 62 O SER A 5 10.972 -1.916 3.803 1.00 25.00 O ATOM 63 CB SER A 5 9.717 -0.711 0.903 1.00 25.00 C ATOM 64 OG SER A 5 11.101 -0.847 0.623 1.00 25.00 O ATOM 0 H SER A 5 7.416 -0.698 1.837 1.00 25.00 H new ATOM 0 HA SER A 5 9.520 -2.620 1.863 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.135 -0.999 0.027 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.485 0.334 1.110 1.00 25.00 H new ATOM 0 HG SER A 5 11.336 -0.286 -0.146 1.00 25.00 H new ATOM 70 N LEU A 6 9.799 -0.010 3.891 1.00 25.00 N ATOM 71 CA LEU A 6 10.469 0.486 5.089 1.00 25.00 C ATOM 72 C LEU A 6 10.127 -0.399 6.284 1.00 25.00 C ATOM 73 O LEU A 6 10.975 -0.697 7.127 1.00 25.00 O ATOM 74 CB LEU A 6 10.007 1.922 5.362 1.00 25.00 C ATOM 75 CG LEU A 6 10.568 2.586 6.628 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.094 2.725 6.580 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.928 3.958 6.807 1.00 25.00 C ATOM 0 H LEU A 6 9.076 0.612 3.530 1.00 25.00 H new ATOM 0 HA LEU A 6 11.548 0.468 4.935 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.277 2.538 4.504 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.919 1.925 5.427 1.00 25.00 H new ATOM 0 HG LEU A 6 10.327 1.945 7.476 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.445 3.200 7.496 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.547 1.738 6.486 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.377 3.336 5.723 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.325 4.430 7.705 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.152 4.580 5.940 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.848 3.846 6.903 1.00 25.00 H new ATOM 89 N TRP A 7 8.879 -0.830 6.328 1.00 25.00 N ATOM 90 CA TRP A 7 8.361 -1.638 7.417 1.00 25.00 C ATOM 91 C TRP A 7 9.166 -2.919 7.609 1.00 25.00 C ATOM 92 O TRP A 7 9.494 -3.290 8.724 1.00 25.00 O ATOM 93 CB TRP A 7 6.895 -1.966 7.151 1.00 25.00 C ATOM 94 CG TRP A 7 6.211 -2.539 8.320 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.434 -1.888 9.214 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.219 -3.912 8.742 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.950 -2.732 10.165 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.422 -3.994 9.918 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.819 -5.083 8.245 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.226 -5.207 10.607 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.626 -6.296 8.929 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.838 -6.347 10.105 1.00 25.00 C ATOM 0 H TRP A 7 8.191 -0.627 5.603 1.00 25.00 H new ATOM 0 HA TRP A 7 8.449 -1.063 8.339 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.376 -1.059 6.842 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.831 -2.668 6.320 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.223 -0.829 9.178 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.336 -2.468 10.936 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.421 -5.051 7.349 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.618 -5.249 11.499 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.084 -7.199 8.554 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.711 -7.288 10.619 1.00 25.00 H new ATOM 113 N LYS A 8 9.526 -3.591 6.528 1.00 25.00 N ATOM 114 CA LYS A 8 10.298 -4.831 6.655 1.00 25.00 C ATOM 115 C LYS A 8 11.730 -4.583 7.127 1.00 25.00 C ATOM 116 O LYS A 8 12.327 -5.448 7.758 1.00 25.00 O ATOM 117 CB LYS A 8 10.261 -5.628 5.357 1.00 25.00 C ATOM 118 CG LYS A 8 8.869 -6.238 5.101 1.00 25.00 C ATOM 119 CD LYS A 8 8.790 -6.988 3.763 1.00 25.00 C ATOM 120 CE LYS A 8 9.612 -8.287 3.735 1.00 25.00 C ATOM 121 NZ LYS A 8 9.072 -9.334 4.662 1.00 25.00 N ATOM 0 H LYS A 8 9.306 -3.314 5.571 1.00 25.00 H new ATOM 0 HA LYS A 8 9.821 -5.429 7.432 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.533 -4.979 4.524 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.005 -6.424 5.397 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.622 -6.923 5.912 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.121 -5.445 5.114 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.747 -7.223 3.549 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.138 -6.330 2.967 1.00 25.00 H new ATOM 0 HE2 LYS A 8 9.627 -8.681 2.719 1.00 25.00 H new ATOM 0 HE3 LYS A 8 10.644 -8.065 4.006 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 9.611 -10.215 4.542 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 9.160 -9.006 5.645 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.070 -9.508 4.443 1.00 25.00 H new ATOM 135 N LYS A 9 12.282 -3.401 6.871 1.00 25.00 N ATOM 136 CA LYS A 9 13.617 -3.078 7.402 1.00 25.00 C ATOM 137 C LYS A 9 13.514 -2.928 8.922 1.00 25.00 C ATOM 138 O LYS A 9 14.301 -3.516 9.661 1.00 25.00 O ATOM 139 CB LYS A 9 14.195 -1.782 6.802 1.00 25.00 C ATOM 140 CG LYS A 9 14.963 -1.951 5.478 1.00 25.00 C ATOM 141 CD LYS A 9 14.030 -2.151 4.288 1.00 25.00 C ATOM 142 CE LYS A 9 14.780 -2.266 2.960 1.00 25.00 C ATOM 143 NZ LYS A 9 15.432 -0.969 2.560 1.00 25.00 N ATOM 0 H LYS A 9 11.847 -2.664 6.316 1.00 25.00 H new ATOM 0 HA LYS A 9 14.292 -3.889 7.128 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.377 -1.080 6.640 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.863 -1.329 7.535 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.584 -1.072 5.306 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.635 -2.805 5.557 1.00 25.00 H new ATOM 0 HD2 LYS A 9 13.437 -3.052 4.444 1.00 25.00 H new ATOM 0 HD3 LYS A 9 13.332 -1.315 4.235 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.540 -3.043 3.040 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.087 -2.578 2.179 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.871 -1.075 1.623 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 14.715 -0.217 2.523 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 16.162 -0.718 3.257 1.00 25.00 H new ATOM 157 N LEU A 10 12.530 -2.165 9.384 1.00 25.00 N ATOM 158 CA LEU A 10 12.339 -1.944 10.825 1.00 25.00 C ATOM 159 C LEU A 10 11.829 -3.197 11.542 1.00 25.00 C ATOM 160 O LEU A 10 11.989 -3.323 12.746 1.00 25.00 O ATOM 161 CB LEU A 10 11.462 -0.709 11.108 1.00 25.00 C ATOM 162 CG LEU A 10 9.997 -0.656 10.643 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.040 -1.402 11.573 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.558 0.804 10.536 1.00 25.00 C ATOM 0 H LEU A 10 11.851 -1.688 8.790 1.00 25.00 H new ATOM 0 HA LEU A 10 13.323 -1.731 11.243 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.460 -0.559 12.188 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.968 0.150 10.668 1.00 25.00 H new ATOM 0 HG LEU A 10 9.952 -1.155 9.675 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.024 -1.325 11.187 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.329 -2.452 11.627 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.084 -0.962 12.569 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.520 0.849 10.207 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.651 1.284 11.510 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.190 1.322 9.815 1.00 25.00 H new ATOM 176 N LYS A 11 11.243 -4.133 10.802 1.00 25.00 N ATOM 177 CA LYS A 11 10.769 -5.409 11.363 1.00 25.00 C ATOM 178 C LYS A 11 11.864 -6.150 12.120 1.00 25.00 C ATOM 179 O LYS A 11 11.592 -6.885 13.046 1.00 25.00 O ATOM 180 CB LYS A 11 10.253 -6.310 10.248 1.00 25.00 C ATOM 181 CG LYS A 11 9.471 -7.521 10.736 1.00 25.00 C ATOM 182 CD LYS A 11 9.336 -8.525 9.621 1.00 25.00 C ATOM 183 CE LYS A 11 10.401 -9.607 9.716 1.00 25.00 C ATOM 184 NZ LYS A 11 10.223 -10.587 8.608 1.00 25.00 N ATOM 0 H LYS A 11 11.080 -4.036 9.800 1.00 25.00 H new ATOM 0 HA LYS A 11 9.970 -5.169 12.064 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.616 -5.722 9.587 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.099 -6.654 9.653 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.979 -7.975 11.587 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.484 -7.213 11.082 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.347 -8.982 9.658 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.416 -8.017 8.660 1.00 25.00 H new ATOM 0 HE2 LYS A 11 11.393 -9.159 9.662 1.00 25.00 H new ATOM 0 HE3 LYS A 11 10.332 -10.115 10.678 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 10.953 -11.325 8.677 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 9.282 -11.023 8.678 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 10.310 -10.098 7.694 1.00 25.00 H new ATOM 198 N LYS A 12 13.113 -5.913 11.764 1.00 25.00 N ATOM 199 CA LYS A 12 14.233 -6.475 12.532 1.00 25.00 C ATOM 200 C LYS A 12 14.169 -6.104 14.021 1.00 25.00 C ATOM 201 O LYS A 12 14.565 -6.891 14.859 1.00 25.00 O ATOM 202 CB LYS A 12 15.576 -6.043 11.949 1.00 25.00 C ATOM 203 CG LYS A 12 15.888 -6.702 10.613 1.00 25.00 C ATOM 204 CD LYS A 12 17.332 -6.448 10.207 1.00 25.00 C ATOM 205 CE LYS A 12 17.665 -7.164 8.903 1.00 25.00 C ATOM 206 NZ LYS A 12 19.128 -7.039 8.567 1.00 25.00 N ATOM 0 H LYS A 12 13.386 -5.345 10.962 1.00 25.00 H new ATOM 0 HA LYS A 12 14.142 -7.558 12.454 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.579 -4.960 11.822 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.367 -6.283 12.659 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.709 -7.775 10.681 1.00 25.00 H new ATOM 0 HG3 LYS A 12 15.217 -6.315 9.846 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.498 -5.377 10.091 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.001 -6.791 10.996 1.00 25.00 H new ATOM 0 HE2 LYS A 12 17.398 -8.217 8.986 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.067 -6.746 8.093 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.323 -7.536 7.675 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.376 -6.034 8.465 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.696 -7.460 9.329 1.00 25.00 H new ATOM 220 N ILE A 13 13.684 -4.911 14.333 1.00 25.00 N ATOM 221 CA ILE A 13 13.536 -4.462 15.722 1.00 25.00 C ATOM 222 C ILE A 13 12.336 -5.177 16.363 1.00 25.00 C ATOM 223 O ILE A 13 12.363 -5.534 17.528 1.00 25.00 O ATOM 224 CB ILE A 13 13.306 -2.912 15.780 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.458 -2.172 15.058 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.200 -2.427 17.248 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.190 -0.678 14.801 1.00 25.00 C ATOM 0 H ILE A 13 13.382 -4.226 13.640 1.00 25.00 H new ATOM 0 HA ILE A 13 14.449 -4.702 16.266 1.00 25.00 H new ATOM 0 HB ILE A 13 12.367 -2.687 15.274 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.366 -2.269 15.654 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.649 -2.664 14.104 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.041 -1.349 17.264 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.362 -2.925 17.736 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.122 -2.665 17.777 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.047 -0.237 14.292 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.302 -0.570 14.178 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.031 -0.168 15.751 1.00 25.00 H new ATOM 239 N ILE A 14 11.297 -5.406 15.571 1.00 25.00 N ATOM 240 CA ILE A 14 10.087 -6.111 16.031 1.00 25.00 C ATOM 241 C ILE A 14 10.460 -7.557 16.392 1.00 25.00 C ATOM 242 O ILE A 14 9.903 -8.159 17.300 1.00 25.00 O ATOM 243 CB ILE A 14 8.976 -6.095 14.908 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.620 -4.633 14.562 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.705 -6.873 15.345 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.550 -4.460 13.454 1.00 25.00 C ATOM 0 H ILE A 14 11.260 -5.114 14.595 1.00 25.00 H new ATOM 0 HA ILE A 14 9.685 -5.606 16.910 1.00 25.00 H new ATOM 0 HB ILE A 14 9.373 -6.596 14.025 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.267 -4.138 15.467 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.529 -4.118 14.251 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.965 -6.839 14.546 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.967 -7.910 15.553 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.290 -6.417 16.244 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.370 -3.398 13.284 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.904 -4.920 12.531 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.622 -4.940 13.766 1.00 25.00 H new ATOM 258 N ALA A 15 11.434 -8.086 15.668 1.00 25.00 N ATOM 259 CA ALA A 15 11.935 -9.444 15.870 1.00 25.00 C ATOM 260 C ALA A 15 12.934 -9.565 17.042 1.00 25.00 C ATOM 261 O ALA A 15 13.522 -10.631 17.246 1.00 25.00 O ATOM 262 CB ALA A 15 12.591 -9.937 14.570 1.00 25.00 C ATOM 0 H ALA A 15 11.906 -7.583 14.916 1.00 25.00 H new ATOM 0 HA ALA A 15 11.079 -10.065 16.134 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.967 -10.950 14.714 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.854 -9.934 13.767 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.418 -9.277 14.307 1.00 25.00 H new