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+ -167:sc=-0.00325 (180deg=-0.197) 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+ 135:sc= 0.0211 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.170 -1.771 1.062 1.00 0.00 N ATOM 2 CA LYS A 1 -2.297 -2.856 2.038 1.00 0.00 C ATOM 3 C LYS A 1 -1.152 -2.941 3.051 1.00 0.00 C ATOM 4 O LYS A 1 -1.408 -3.013 4.254 1.00 0.00 O ATOM 5 CB LYS A 1 -2.447 -4.229 1.346 1.00 0.00 C ATOM 6 CG LYS A 1 -3.355 -4.263 0.106 1.00 0.00 C ATOM 7 CD LYS A 1 -3.591 -5.716 -0.329 1.00 0.00 C ATOM 8 CE LYS A 1 -4.442 -5.775 -1.598 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.734 -7.168 -1.978 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.074 -1.645 0.563 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.201 -2.606 2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.456 -4.578 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.834 -4.941 2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.307 -3.782 0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.896 -3.701 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.634 -6.207 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.087 -6.264 0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.375 -5.235 -1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.920 -5.275 -2.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.313 -7.178 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.843 -7.674 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.253 -7.636 -1.208 1.00 0.00 H new ATOM 23 N LYS A 2 0.094 -2.921 2.559 1.00 0.00 N ATOM 24 CA LYS A 2 1.302 -3.122 3.329 1.00 0.00 C ATOM 25 C LYS A 2 2.439 -2.175 2.906 1.00 0.00 C ATOM 26 O LYS A 2 3.505 -2.237 3.522 1.00 0.00 O ATOM 27 CB LYS A 2 1.726 -4.590 3.157 1.00 0.00 C ATOM 28 CG LYS A 2 0.885 -5.557 4.004 1.00 0.00 C ATOM 29 CD LYS A 2 1.496 -6.964 3.993 1.00 0.00 C ATOM 30 CE LYS A 2 0.660 -7.904 4.863 1.00 0.00 C ATOM 31 NZ LYS A 2 1.276 -9.236 4.962 1.00 0.00 N ATOM 0 H LYS A 2 0.282 -2.756 1.570 1.00 0.00 H new ATOM 0 HA LYS A 2 1.098 -2.894 4.375 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.641 -4.867 2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.776 -4.694 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.823 -5.191 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.133 -5.595 3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.539 -7.343 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.521 -6.927 4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.550 -7.478 5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.342 -7.995 4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.684 -9.849 5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.358 -9.652 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.222 -9.150 5.385 1.00 0.00 H new ATOM 45 N TRP A 3 2.256 -1.308 1.892 1.00 0.00 N ATOM 46 CA TRP A 3 3.310 -0.425 1.411 1.00 0.00 C ATOM 47 C TRP A 3 2.618 0.804 0.848 1.00 0.00 C ATOM 48 O TRP A 3 1.677 0.683 0.066 1.00 0.00 O ATOM 49 CB TRP A 3 4.201 -1.130 0.361 1.00 0.00 C ATOM 50 CG TRP A 3 3.651 -2.387 -0.253 1.00 0.00 C ATOM 51 CD1 TRP A 3 3.867 -3.636 0.219 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.704 -2.544 -1.355 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.099 -4.542 -0.474 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.315 -3.918 -1.420 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.107 -1.665 -2.286 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.334 -4.384 -2.307 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.092 -2.119 -3.152 1.00 0.00 C ATOM 58 CH2 TRP A 3 0.703 -3.470 -3.163 1.00 0.00 C ATOM 0 H TRP A 3 1.373 -1.208 1.392 1.00 0.00 H new ATOM 0 HA TRP A 3 3.986 -0.142 2.217 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.408 -0.421 -0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.156 -1.369 0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.544 -3.885 1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.108 -5.548 -0.309 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.431 -0.636 -2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.069 -5.431 -2.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.606 -1.420 -3.816 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.080 -3.803 -3.829 1.00 0.00 H new ATOM 69 N TRP A 4 3.101 1.984 1.255 1.00 0.00 N ATOM 70 CA TRP A 4 2.555 3.280 0.876 1.00 0.00 C ATOM 71 C TRP A 4 1.089 3.415 1.351 1.00 0.00 C ATOM 72 O TRP A 4 0.767 2.931 2.439 1.00 0.00 O ATOM 73 CB TRP A 4 2.786 3.471 -0.631 1.00 0.00 C ATOM 74 CG TRP A 4 2.794 4.900 -1.096 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.633 5.859 -0.641 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.987 5.554 -2.117 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.406 7.045 -1.305 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.413 6.908 -2.252 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.948 5.123 -2.960 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.853 7.782 -3.196 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.369 5.989 -3.908 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.828 7.314 -4.035 1.00 0.00 C ATOM 0 H TRP A 4 3.907 2.059 1.876 1.00 0.00 H new ATOM 0 HA TRP A 4 3.067 4.102 1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.738 3.012 -0.898 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.009 2.932 -1.174 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.374 5.716 0.131 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.908 7.913 -1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.587 4.108 -2.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.205 8.800 -3.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.431 5.635 -4.541 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.393 7.969 -4.776 1.00 0.00 H new ATOM 93 N LYS A 5 0.207 4.072 0.572 1.00 0.00 N ATOM 94 CA LYS A 5 -1.215 4.262 0.901 1.00 0.00 C ATOM 95 C LYS A 5 -2.084 3.032 0.550 1.00 0.00 C ATOM 96 O LYS A 5 -3.266 3.151 0.226 1.00 0.00 O ATOM 97 CB LYS A 5 -1.790 5.526 0.246 1.00 0.00 C ATOM 98 CG LYS A 5 -0.932 6.810 0.455 1.00 0.00 C ATOM 99 CD LYS A 5 -1.360 8.018 -0.406 1.00 0.00 C ATOM 100 CE LYS A 5 -0.229 9.051 -0.651 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.554 9.920 -1.793 1.00 0.00 N ATOM 0 H LYS A 5 0.470 4.492 -0.319 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.252 4.387 1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.900 5.348 -0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.789 5.703 0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.979 7.095 1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.109 6.575 0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.721 7.655 -1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.197 8.519 0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.084 9.657 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.710 8.531 -0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.346 10.909 -1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.017 9.640 -2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.564 9.826 -2.025 1.00 0.00 H new ATOM 115 N PHE A 6 -1.465 1.853 0.604 1.00 0.00 N ATOM 116 CA PHE A 6 -2.006 0.548 0.209 1.00 0.00 C ATOM 117 C PHE A 6 -1.809 -0.497 1.328 1.00 0.00 C ATOM 118 O PHE A 6 -1.374 -0.138 2.424 1.00 0.00 O ATOM 119 CB PHE A 6 -1.382 0.115 -1.130 1.00 0.00 C ATOM 120 CG PHE A 6 -1.512 1.088 -2.292 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.762 1.657 -2.610 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.397 1.369 -3.106 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.890 2.520 -3.713 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.533 2.207 -4.227 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.776 2.792 -4.524 1.00 0.00 C ATOM 0 H PHE A 6 -0.508 1.777 0.948 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.083 0.630 0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.322 -0.077 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.835 -0.831 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.626 1.429 -2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.565 0.940 -2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.844 2.973 -3.936 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.319 2.401 -4.861 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.874 3.450 -5.375 1.00 0.00 H new