USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0748 X(o=-0.075,f=0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 1.645 4.533 -8.165 1.00 0.00 N ATOM 55 CA TYR A 4 1.394 5.771 -8.900 1.00 0.00 C ATOM 56 C TYR A 4 1.507 5.550 -10.414 1.00 0.00 C ATOM 57 O TYR A 4 1.839 4.454 -10.877 1.00 0.00 O ATOM 58 CB TYR A 4 2.350 6.870 -8.415 1.00 0.00 C ATOM 59 CG TYR A 4 1.701 8.232 -8.234 1.00 0.00 C ATOM 60 CD1 TYR A 4 0.653 8.400 -7.309 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.144 9.334 -8.991 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.037 9.655 -7.151 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.535 10.592 -8.841 1.00 0.00 C ATOM 64 CZ TYR A 4 0.475 10.759 -7.920 1.00 0.00 C ATOM 65 OH TYR A 4 -0.112 11.982 -7.777 1.00 0.00 O ATOM 0 HA TYR A 4 0.372 6.095 -8.702 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.788 6.561 -7.466 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.169 6.963 -9.128 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.320 7.560 -6.717 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.957 9.212 -9.691 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.770 9.776 -6.443 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.877 11.431 -9.429 1.00 0.00 H new ATOM 0 HH TYR A 4 0.316 12.623 -8.383 1.00 0.00 H new ATOM 75 N HIS A 5 1.254 6.619 -11.169 1.00 0.00 N ATOM 76 CA HIS A 5 1.372 6.658 -12.621 1.00 0.00 C ATOM 77 C HIS A 5 2.630 7.466 -12.968 1.00 0.00 C ATOM 78 O HIS A 5 3.617 6.927 -13.472 1.00 0.00 O ATOM 79 CB HIS A 5 0.095 7.265 -13.244 1.00 0.00 C ATOM 80 CG HIS A 5 -0.460 6.437 -14.378 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.296 6.679 -15.732 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.226 5.310 -14.246 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.949 5.713 -16.407 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.521 4.869 -15.524 1.00 0.00 N ATOM 0 H HIS A 5 0.952 7.508 -10.771 1.00 0.00 H new ATOM 0 HA HIS A 5 1.471 5.654 -13.034 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.666 7.368 -12.471 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.317 8.268 -13.609 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.540 4.852 -13.320 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.005 5.628 -17.482 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.076 4.046 -15.758 1.00 0.00 H new ATOM 93 N ALA A 6 2.619 8.764 -12.640 1.00 0.00 N ATOM 94 CA ALA A 6 3.701 9.708 -12.923 1.00 0.00 C ATOM 95 C ALA A 6 4.695 9.727 -11.760 1.00 0.00 C ATOM 96 O ALA A 6 4.935 10.762 -11.132 1.00 0.00 O ATOM 97 CB ALA A 6 3.109 11.092 -13.220 1.00 0.00 C ATOM 0 H ALA A 6 1.832 9.197 -12.156 1.00 0.00 H new ATOM 0 HA ALA A 6 4.255 9.394 -13.808 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.915 11.795 -13.431 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.449 11.027 -14.085 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.542 11.438 -12.356 1.00 0.00 H new ATOM 103 N HIS A 7 5.216 8.545 -11.441 1.00 0.00 N ATOM 104 CA HIS A 7 6.214 8.323 -10.419 1.00 0.00 C ATOM 105 C HIS A 7 7.468 9.200 -10.625 1.00 0.00 C ATOM 106 O HIS A 7 7.795 9.552 -11.768 1.00 0.00 O ATOM 107 CB HIS A 7 6.596 6.836 -10.366 1.00 0.00 C ATOM 108 CG HIS A 7 6.659 6.131 -11.703 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.359 6.550 -12.825 1.00 0.00 N ATOM 110 CD2 HIS A 7 5.923 5.033 -12.060 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.032 5.736 -13.845 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.175 4.795 -13.400 1.00 0.00 N ATOM 0 H HIS A 7 4.937 7.685 -11.912 1.00 0.00 H new ATOM 0 HA HIS A 7 5.775 8.615 -9.465 1.00 0.00 H new ATOM 0 HB2 HIS A 7 7.568 6.746 -9.881 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.876 6.316 -9.735 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.270 4.461 -11.418 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.397 5.822 -14.858 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.780 4.037 -13.956 1.00 0.00 H new ATOM 121 N PRO A 8 8.198 9.496 -9.534 1.00 0.00 N ATOM 122 CA PRO A 8 9.350 10.382 -9.531 1.00 0.00 C ATOM 123 C PRO A 8 10.550 9.775 -10.259 1.00 0.00 C ATOM 124 O PRO A 8 10.694 8.557 -10.379 1.00 0.00 O ATOM 125 CB PRO A 8 9.651 10.643 -8.053 1.00 0.00 C ATOM 126 CG PRO A 8 9.133 9.403 -7.336 1.00 0.00 C ATOM 127 CD PRO A 8 7.938 9.002 -8.188 1.00 0.00 C ATOM 0 HA PRO A 8 9.141 11.306 -10.070 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.719 10.783 -7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.151 11.545 -7.699 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.885 8.615 -7.295 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.843 9.621 -6.308 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.811 7.919 -8.191 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.018 9.430 -7.790 1.00 0.00 H new ATOM 135 N LYS A 9 11.423 10.666 -10.726 1.00 0.00 N ATOM 136 CA LYS A 9 12.673 10.362 -11.401 1.00 0.00 C ATOM 137 C LYS A 9 13.834 10.318 -10.386 1.00 0.00 C ATOM 138 O LYS A 9 13.700 10.866 -9.287 1.00 0.00 O ATOM 139 CB LYS A 9 12.881 11.465 -12.447 1.00 0.00 C ATOM 140 CG LYS A 9 12.025 11.243 -13.703 1.00 0.00 C ATOM 141 CD LYS A 9 12.259 12.361 -14.732 1.00 0.00 C ATOM 142 CE LYS A 9 11.476 12.135 -16.035 1.00 0.00 C ATOM 143 NZ LYS A 9 10.007 12.270 -15.865 1.00 0.00 N ATOM 0 H LYS A 9 11.265 11.670 -10.637 1.00 0.00 H new ATOM 0 HA LYS A 9 12.643 9.384 -11.880 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.634 12.431 -12.007 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.933 11.502 -12.729 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.268 10.278 -14.147 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.971 11.211 -13.428 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.967 13.317 -14.298 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.323 12.425 -14.958 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.816 12.850 -16.784 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.701 11.140 -16.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.535 12.107 -16.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.672 11.571 -15.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.783 13.228 -15.526 1.00 0.00 H new ATOM 172 N ASN A 11 18.042 10.903 -10.544 1.00 0.00 N ATOM 173 CA ASN A 11 19.017 12.000 -10.539 1.00 0.00 C ATOM 174 C ASN A 11 18.550 13.229 -11.336 1.00 0.00 C ATOM 175 O ASN A 11 19.331 13.892 -12.018 1.00 0.00 O ATOM 176 CB ASN A 11 20.388 11.491 -11.011 1.00 0.00 C ATOM 177 CG ASN A 11 20.477 11.217 -12.518 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.572 10.636 -13.115 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.573 11.611 -13.159 1.00 0.00 N ATOM 0 HA ASN A 11 19.111 12.347 -9.510 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.147 12.226 -10.742 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.627 10.574 -10.472 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.671 11.433 -14.158 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.316 12.092 -12.651 1.00 0.00 H new ATOM 186 N SER A 12 17.265 13.555 -11.238 1.00 0.00 N ATOM 187 CA SER A 12 16.635 14.660 -11.952 1.00 0.00 C ATOM 188 C SER A 12 17.276 16.009 -11.584 1.00 0.00 C ATOM 189 O SER A 12 17.341 16.922 -12.410 1.00 0.00 O ATOM 190 CB SER A 12 15.125 14.619 -11.655 1.00 0.00 C ATOM 191 OG SER A 12 14.352 15.439 -12.517 1.00 0.00 O ATOM 0 H SER A 12 16.615 13.043 -10.642 1.00 0.00 H new ATOM 0 HA SER A 12 16.789 14.552 -13.026 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.775 13.590 -11.737 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.958 14.931 -10.624 1.00 0.00 H new ATOM 0 HG SER A 12 13.405 15.366 -12.276 1.00 0.00 H new ATOM 217 N TRP A 14 20.211 16.899 -11.458 1.00 0.00 N ATOM 218 CA TRP A 14 21.428 17.054 -12.231 1.00 0.00 C ATOM 219 C TRP A 14 21.148 17.363 -13.709 1.00 0.00 C ATOM 220 O TRP A 14 22.084 17.639 -14.465 1.00 0.00 O ATOM 221 CB TRP A 14 22.209 15.744 -12.094 1.00 0.00 C ATOM 222 CG TRP A 14 22.641 15.378 -10.702 1.00 0.00 C ATOM 223 CD1 TRP A 14 21.858 14.856 -9.730 1.00 0.00 C ATOM 224 CD2 TRP A 14 23.964 15.515 -10.102 1.00 0.00 C ATOM 225 NE1 TRP A 14 22.602 14.646 -8.587 1.00 0.00 N ATOM 226 CE2 TRP A 14 23.914 15.034 -8.760 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.201 16.006 -10.566 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.043 15.029 -7.925 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.341 16.006 -9.738 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.264 15.516 -8.421 1.00 0.00 C ATOM 0 HA TRP A 14 21.998 17.902 -11.852 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.594 14.934 -12.487 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.096 15.805 -12.724 1.00 0.00 H new ATOM 0 HD1 TRP A 14 20.806 14.636 -9.833 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.229 14.253 -7.723 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.276 16.389 -11.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 24.974 14.655 -6.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.279 16.384 -10.116 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.142 15.514 -7.792 1.00 0.00 H new ATOM 241 N THR A 15 19.885 17.297 -14.129 1.00 0.00 N ATOM 242 CA THR A 15 19.455 17.601 -15.488 1.00 0.00 C ATOM 243 C THR A 15 19.531 19.122 -15.689 1.00 0.00 C ATOM 244 O THR A 15 19.050 19.881 -14.814 1.00 0.00 O ATOM 245 CB THR A 15 18.046 17.021 -15.722 1.00 0.00 C ATOM 246 OG1 THR A 15 18.000 15.649 -15.341 1.00 0.00 O ATOM 247 CG2 THR A 15 17.594 17.139 -17.183 1.00 0.00 C ATOM 248 OXT THR A 15 20.112 19.565 -16.707 1.00 0.00 O ATOM 0 H THR A 15 19.116 17.024 -13.517 1.00 0.00 H new ATOM 0 HA THR A 15 20.105 17.138 -16.230 1.00 0.00 H new ATOM 0 HB THR A 15 17.367 17.610 -15.105 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.098 15.297 -15.494 1.00 0.00 H new ATOM 0 HG21 THR A 15 16.596 16.715 -17.290 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.576 18.189 -17.475 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.289 16.597 -17.824 1.00 0.00 H new