USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 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+ -165:sc=-0.00483 (180deg=-0.186) 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+ 141:sc= 0.179 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.187 -1.750 1.123 1.00 0.00 N ATOM 2 CA LYS A 1 -2.320 -2.802 2.135 1.00 0.00 C ATOM 3 C LYS A 1 -1.126 -2.947 3.081 1.00 0.00 C ATOM 4 O LYS A 1 -1.321 -3.055 4.292 1.00 0.00 O ATOM 5 CB LYS A 1 -2.603 -4.171 1.481 1.00 0.00 C ATOM 6 CG LYS A 1 -3.673 -4.151 0.377 1.00 0.00 C ATOM 7 CD LYS A 1 -4.016 -5.574 -0.082 1.00 0.00 C ATOM 8 CE LYS A 1 -5.144 -5.536 -1.114 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.501 -6.890 -1.571 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.118 -1.553 0.702 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.164 -2.478 2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.674 -4.555 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.915 -4.871 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.572 -3.657 0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.315 -3.568 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.134 -6.048 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.316 -6.178 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.020 -5.054 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.838 -4.931 -1.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.269 -6.829 -2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.671 -7.339 -2.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.816 -7.459 -0.759 1.00 0.00 H new ATOM 23 N LYS A 2 0.090 -2.945 2.523 1.00 0.00 N ATOM 24 CA LYS A 2 1.327 -3.239 3.213 1.00 0.00 C ATOM 25 C LYS A 2 2.448 -2.246 2.860 1.00 0.00 C ATOM 26 O LYS A 2 3.504 -2.317 3.490 1.00 0.00 O ATOM 27 CB LYS A 2 1.745 -4.668 2.837 1.00 0.00 C ATOM 28 CG LYS A 2 0.834 -5.760 3.418 1.00 0.00 C ATOM 29 CD LYS A 2 1.382 -7.150 3.074 1.00 0.00 C ATOM 30 CE LYS A 2 0.427 -8.235 3.574 1.00 0.00 C ATOM 31 NZ LYS A 2 0.934 -9.581 3.256 1.00 0.00 N ATOM 0 H LYS A 2 0.232 -2.728 1.537 1.00 0.00 H new ATOM 0 HA LYS A 2 1.163 -3.147 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.756 -4.758 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.765 -4.839 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.764 -5.647 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.175 -5.651 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.513 -7.240 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.364 -7.284 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.296 -8.139 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.554 -8.097 3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.265 -10.296 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.036 -9.679 2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.859 -9.720 3.710 1.00 0.00 H new ATOM 45 N TRP A 3 2.259 -1.334 1.886 1.00 0.00 N ATOM 46 CA TRP A 3 3.293 -0.392 1.474 1.00 0.00 C ATOM 47 C TRP A 3 2.583 0.834 0.923 1.00 0.00 C ATOM 48 O TRP A 3 1.612 0.709 0.179 1.00 0.00 O ATOM 49 CB TRP A 3 4.251 -1.020 0.432 1.00 0.00 C ATOM 50 CG TRP A 3 3.801 -2.304 -0.206 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.095 -3.540 0.258 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.862 -2.513 -1.308 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.390 -4.488 -0.446 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.550 -3.906 -1.369 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.205 -1.668 -2.232 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.572 -4.423 -2.231 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.193 -2.174 -3.070 1.00 0.00 C ATOM 58 CH2 TRP A 3 0.871 -3.542 -3.069 1.00 0.00 C ATOM 0 H TRP A 3 1.384 -1.238 1.370 1.00 0.00 H new ATOM 0 HA TRP A 3 3.921 -0.116 2.321 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.422 -0.289 -0.358 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.211 -1.198 0.916 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.783 -3.751 1.063 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.478 -5.494 -0.303 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.482 -0.626 -2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.362 -5.482 -2.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.657 -1.501 -3.723 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.086 -3.914 -3.711 1.00 0.00 H new ATOM 69 N TRP A 4 3.095 2.018 1.285 1.00 0.00 N ATOM 70 CA TRP A 4 2.551 3.310 0.890 1.00 0.00 C ATOM 71 C TRP A 4 1.084 3.453 1.354 1.00 0.00 C ATOM 72 O TRP A 4 0.760 3.003 2.454 1.00 0.00 O ATOM 73 CB TRP A 4 2.789 3.482 -0.619 1.00 0.00 C ATOM 74 CG TRP A 4 2.792 4.904 -1.104 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.619 5.876 -0.654 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.994 5.538 -2.146 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.391 7.051 -1.337 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.411 6.894 -2.293 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.971 5.088 -2.998 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.858 7.750 -3.259 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.402 5.935 -3.970 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.853 7.262 -4.109 1.00 0.00 C ATOM 0 H TRP A 4 3.922 2.098 1.877 1.00 0.00 H new ATOM 0 HA TRP A 4 3.060 4.136 1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.745 3.025 -0.875 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.018 2.932 -1.158 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.353 5.749 0.128 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.885 7.925 -1.158 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.614 4.073 -2.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.201 8.770 -3.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.384 5.565 -4.612 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.427 7.902 -4.867 1.00 0.00 H new ATOM 93 N LYS A 5 0.204 4.078 0.548 1.00 0.00 N ATOM 94 CA LYS A 5 -1.222 4.259 0.857 1.00 0.00 C ATOM 95 C LYS A 5 -2.071 3.028 0.468 1.00 0.00 C ATOM 96 O LYS A 5 -3.233 3.143 0.075 1.00 0.00 O ATOM 97 CB LYS A 5 -1.790 5.533 0.219 1.00 0.00 C ATOM 98 CG LYS A 5 -0.949 6.818 0.492 1.00 0.00 C ATOM 99 CD LYS A 5 -1.296 8.018 -0.416 1.00 0.00 C ATOM 100 CE LYS A 5 -0.148 9.050 -0.554 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.348 9.900 -1.738 1.00 0.00 N ATOM 0 H LYS A 5 0.472 4.477 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.284 4.369 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.864 5.384 -0.858 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.803 5.690 0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.089 7.114 1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.107 6.578 0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.560 7.648 -1.407 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.178 8.520 -0.018 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.102 9.671 0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.807 8.530 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.072 10.877 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.236 9.546 -2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.350 9.878 -2.016 1.00 0.00 H new ATOM 115 N PHE A 6 -1.454 1.851 0.572 1.00 0.00 N ATOM 116 CA PHE A 6 -1.991 0.538 0.206 1.00 0.00 C ATOM 117 C PHE A 6 -1.790 -0.480 1.348 1.00 0.00 C ATOM 118 O PHE A 6 -1.317 -0.108 2.425 1.00 0.00 O ATOM 119 CB PHE A 6 -1.369 0.077 -1.124 1.00 0.00 C ATOM 120 CG PHE A 6 -1.501 1.023 -2.307 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.773 1.485 -2.697 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.372 1.364 -3.077 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.916 2.300 -3.832 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.520 2.159 -4.228 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.789 2.637 -4.600 1.00 0.00 C ATOM 0 H PHE A 6 -0.504 1.784 0.938 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.068 0.613 0.056 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.309 -0.111 -0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.822 -0.876 -1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.644 1.211 -2.120 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.607 1.015 -2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.892 2.667 -4.114 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.344 2.403 -4.828 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.897 3.262 -5.474 1.00 0.00 H new