USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 LYS H3 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -162:sc=-0.00496 (180deg=-0.336) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.172 -1.766 1.073 1.00 0.00 N ATOM 2 CA LYS A 1 -2.314 -2.851 2.048 1.00 0.00 C ATOM 3 C LYS A 1 -1.166 -2.961 3.054 1.00 0.00 C ATOM 4 O LYS A 1 -1.413 -3.057 4.256 1.00 0.00 O ATOM 5 CB LYS A 1 -2.500 -4.215 1.344 1.00 0.00 C ATOM 6 CG LYS A 1 -3.400 -4.179 0.096 1.00 0.00 C ATOM 7 CD LYS A 1 -3.756 -5.593 -0.379 1.00 0.00 C ATOM 8 CE LYS A 1 -4.593 -5.516 -1.658 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.028 -6.851 -2.100 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.096 -1.565 0.640 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.206 -2.589 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.520 -4.597 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.921 -4.922 2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.314 -3.628 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.892 -3.642 -0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.846 -6.164 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.311 -6.119 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.466 -4.887 -1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.010 -5.042 -2.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.593 -6.762 -2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.194 -7.443 -2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.605 -7.292 -1.356 1.00 0.00 H new ATOM 23 N LYS A 2 0.074 -2.935 2.549 1.00 0.00 N ATOM 24 CA LYS A 2 1.293 -3.167 3.297 1.00 0.00 C ATOM 25 C LYS A 2 2.426 -2.201 2.906 1.00 0.00 C ATOM 26 O LYS A 2 3.482 -2.265 3.537 1.00 0.00 O ATOM 27 CB LYS A 2 1.712 -4.629 3.061 1.00 0.00 C ATOM 28 CG LYS A 2 0.877 -5.622 3.885 1.00 0.00 C ATOM 29 CD LYS A 2 1.382 -7.057 3.701 1.00 0.00 C ATOM 30 CE LYS A 2 0.537 -8.014 4.545 1.00 0.00 C ATOM 31 NZ LYS A 2 0.991 -9.407 4.397 1.00 0.00 N ATOM 0 H LYS A 2 0.251 -2.742 1.563 1.00 0.00 H new ATOM 0 HA LYS A 2 1.102 -2.981 4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.611 -4.866 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.765 -4.747 3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.921 -5.351 4.940 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.169 -5.560 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.328 -7.340 2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.429 -7.125 3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.592 -7.722 5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.509 -7.937 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.398 -10.030 4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.915 -9.693 3.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.981 -9.484 4.705 1.00 0.00 H new ATOM 45 N TRP A 3 2.249 -1.311 1.907 1.00 0.00 N ATOM 46 CA TRP A 3 3.292 -0.383 1.482 1.00 0.00 C ATOM 47 C TRP A 3 2.599 0.835 0.886 1.00 0.00 C ATOM 48 O TRP A 3 1.613 0.695 0.167 1.00 0.00 O ATOM 49 CB TRP A 3 4.265 -1.042 0.475 1.00 0.00 C ATOM 50 CG TRP A 3 3.811 -2.333 -0.146 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.094 -3.562 0.340 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.895 -2.553 -1.264 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.393 -4.518 -0.358 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.588 -3.948 -1.320 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.263 -1.719 -2.215 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.648 -4.477 -2.217 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.291 -2.238 -3.091 1.00 0.00 C ATOM 58 CH2 TRP A 3 0.980 -3.609 -3.093 1.00 0.00 C ATOM 0 H TRP A 3 1.379 -1.224 1.381 1.00 0.00 H new ATOM 0 HA TRP A 3 3.905 -0.086 2.333 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.463 -0.329 -0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.212 -1.222 0.983 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.771 -3.764 1.157 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.461 -5.521 -0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.529 -0.674 -2.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.442 -5.537 -2.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.777 -1.574 -3.771 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.229 -3.993 -3.767 1.00 0.00 H new ATOM 69 N TRP A 4 3.135 2.025 1.188 1.00 0.00 N ATOM 70 CA TRP A 4 2.555 3.309 0.813 1.00 0.00 C ATOM 71 C TRP A 4 1.107 3.436 1.341 1.00 0.00 C ATOM 72 O TRP A 4 0.825 2.953 2.438 1.00 0.00 O ATOM 73 CB TRP A 4 2.719 3.486 -0.706 1.00 0.00 C ATOM 74 CG TRP A 4 2.653 4.907 -1.193 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.434 5.918 -0.751 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.809 5.501 -2.226 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.136 7.082 -1.426 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.151 6.879 -2.367 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.800 5.004 -3.070 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.537 7.713 -3.316 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.175 5.827 -4.027 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.549 7.178 -4.158 1.00 0.00 C ATOM 0 H TRP A 4 4.005 2.117 1.713 1.00 0.00 H new ATOM 0 HA TRP A 4 3.080 4.139 1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.677 3.060 -1.005 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.943 2.909 -1.209 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.184 5.827 0.021 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.588 7.980 -1.251 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.498 3.971 -2.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.821 8.752 -3.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.596 5.419 -4.664 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.077 7.801 -4.904 1.00 0.00 H new ATOM 93 N LYS A 5 0.198 4.085 0.589 1.00 0.00 N ATOM 94 CA LYS A 5 -1.218 4.235 0.949 1.00 0.00 C ATOM 95 C LYS A 5 -2.072 3.010 0.553 1.00 0.00 C ATOM 96 O LYS A 5 -3.251 3.126 0.218 1.00 0.00 O ATOM 97 CB LYS A 5 -1.824 5.513 0.361 1.00 0.00 C ATOM 98 CG LYS A 5 -0.962 6.793 0.566 1.00 0.00 C ATOM 99 CD LYS A 5 -1.569 8.073 -0.047 1.00 0.00 C ATOM 100 CE LYS A 5 -0.528 9.131 -0.495 1.00 0.00 C ATOM 101 NZ LYS A 5 -1.169 10.163 -1.325 1.00 0.00 N ATOM 0 H LYS A 5 0.435 4.526 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.237 4.310 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.984 5.366 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.804 5.675 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.815 6.950 1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.023 6.627 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.178 7.795 -0.907 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.238 8.528 0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.069 9.592 0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.272 8.648 -1.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.459 10.864 -1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.586 9.720 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.916 10.635 -0.777 1.00 0.00 H new ATOM 115 N PHE A 6 -1.442 1.836 0.587 1.00 0.00 N ATOM 116 CA PHE A 6 -1.988 0.534 0.203 1.00 0.00 C ATOM 117 C PHE A 6 -1.787 -0.500 1.330 1.00 0.00 C ATOM 118 O PHE A 6 -1.333 -0.141 2.418 1.00 0.00 O ATOM 119 CB PHE A 6 -1.383 0.085 -1.141 1.00 0.00 C ATOM 120 CG PHE A 6 -1.556 1.023 -2.324 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.827 1.547 -2.635 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.470 1.290 -3.180 1.00 0.00 C ATOM 123 CE1 PHE A 6 -3.006 2.351 -3.774 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.656 2.074 -4.333 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.920 2.613 -4.625 1.00 0.00 C ATOM 0 H PHE A 6 -0.475 1.764 0.904 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.065 0.620 0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.316 -0.081 -0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.821 -0.877 -1.405 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.669 1.329 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.507 0.892 -2.951 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.978 2.767 -3.995 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.176 2.262 -4.996 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.056 3.228 -5.502 1.00 0.00 H new TER 135 PHE A 6