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 (180deg=-0.161) 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+ 149:sc= 0.0835 (180deg=0.000244) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.185 -1.749 1.117 1.00 0.00 N ATOM 2 CA LYS A 1 -2.331 -2.783 2.142 1.00 0.00 C ATOM 3 C LYS A 1 -1.129 -2.960 3.073 1.00 0.00 C ATOM 4 O LYS A 1 -1.317 -3.081 4.283 1.00 0.00 O ATOM 5 CB LYS A 1 -2.675 -4.145 1.510 1.00 0.00 C ATOM 6 CG LYS A 1 -3.846 -4.103 0.516 1.00 0.00 C ATOM 7 CD LYS A 1 -4.335 -5.521 0.191 1.00 0.00 C ATOM 8 CE LYS A 1 -5.555 -5.465 -0.729 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.097 -6.811 -0.986 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.117 -1.529 0.711 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.150 -2.420 2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.792 -4.528 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.914 -4.851 2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.665 -3.518 0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.534 -3.602 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.536 -6.088 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.590 -6.045 1.112 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.326 -4.841 -0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.279 -4.996 -1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.924 -6.739 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.368 -7.398 -1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.382 -7.248 -0.086 1.00 0.00 H new ATOM 23 N LYS A 2 0.087 -2.965 2.511 1.00 0.00 N ATOM 24 CA LYS A 2 1.325 -3.252 3.207 1.00 0.00 C ATOM 25 C LYS A 2 2.444 -2.257 2.859 1.00 0.00 C ATOM 26 O LYS A 2 3.496 -2.327 3.497 1.00 0.00 O ATOM 27 CB LYS A 2 1.741 -4.694 2.867 1.00 0.00 C ATOM 28 CG LYS A 2 0.949 -5.739 3.666 1.00 0.00 C ATOM 29 CD LYS A 2 1.436 -7.158 3.347 1.00 0.00 C ATOM 30 CE LYS A 2 0.686 -8.172 4.213 1.00 0.00 C ATOM 31 NZ LYS A 2 1.127 -9.550 3.934 1.00 0.00 N ATOM 0 H LYS A 2 0.229 -2.760 1.522 1.00 0.00 H new ATOM 0 HA LYS A 2 1.159 -3.146 4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.595 -4.869 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.805 -4.818 3.067 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.057 -5.545 4.733 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.112 -5.653 3.432 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.275 -7.378 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.508 -7.234 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.848 -7.943 5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.385 -8.087 4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.599 -10.212 4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.949 -9.776 2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.144 -9.636 4.133 1.00 0.00 H new ATOM 45 N TRP A 3 2.259 -1.337 1.892 1.00 0.00 N ATOM 46 CA TRP A 3 3.294 -0.384 1.508 1.00 0.00 C ATOM 47 C TRP A 3 2.594 0.838 0.934 1.00 0.00 C ATOM 48 O TRP A 3 1.643 0.705 0.168 1.00 0.00 O ATOM 49 CB TRP A 3 4.290 -1.002 0.497 1.00 0.00 C ATOM 50 CG TRP A 3 3.889 -2.310 -0.125 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.175 -3.528 0.386 1.00 0.00 C ATOM 52 CD2 TRP A 3 3.003 -2.561 -1.260 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.532 -4.508 -0.332 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.732 -3.963 -1.314 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.354 -1.744 -2.213 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.818 -4.522 -2.218 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.389 -2.293 -3.081 1.00 0.00 C ATOM 58 CH2 TRP A 3 1.123 -3.673 -3.090 1.00 0.00 C ATOM 0 H TRP A 3 1.391 -1.242 1.364 1.00 0.00 H new ATOM 0 HA TRP A 3 3.890 -0.102 2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.456 -0.280 -0.303 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.245 -1.143 1.002 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.817 -3.706 1.236 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.633 -5.508 -0.161 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.599 -0.694 -2.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.652 -5.589 -2.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.845 -1.643 -3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.385 -4.078 -3.767 1.00 0.00 H new ATOM 69 N TRP A 4 3.094 2.026 1.297 1.00 0.00 N ATOM 70 CA TRP A 4 2.554 3.311 0.874 1.00 0.00 C ATOM 71 C TRP A 4 1.078 3.460 1.321 1.00 0.00 C ATOM 72 O TRP A 4 0.746 3.015 2.422 1.00 0.00 O ATOM 73 CB TRP A 4 2.827 3.464 -0.633 1.00 0.00 C ATOM 74 CG TRP A 4 2.833 4.880 -1.131 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.657 5.858 -0.689 1.00 0.00 C ATOM 76 CD2 TRP A 4 2.035 5.502 -2.180 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.430 7.024 -1.384 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.451 6.857 -2.339 1.00 0.00 C ATOM 79 CE3 TRP A 4 1.013 5.041 -3.025 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.893 7.703 -3.311 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.435 5.880 -3.998 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.881 7.207 -4.149 1.00 0.00 C ATOM 0 H TRP A 4 3.906 2.115 1.908 1.00 0.00 H new ATOM 0 HA TRP A 4 3.048 4.150 1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.791 3.009 -0.861 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.072 2.903 -1.184 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.388 5.740 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.924 7.900 -1.214 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.663 4.024 -2.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.237 8.722 -3.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.354 5.503 -4.631 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.446 7.842 -4.907 1.00 0.00 H new ATOM 93 N LYS A 5 0.199 4.087 0.515 1.00 0.00 N ATOM 94 CA LYS A 5 -1.230 4.274 0.829 1.00 0.00 C ATOM 95 C LYS A 5 -2.089 3.014 0.565 1.00 0.00 C ATOM 96 O LYS A 5 -3.299 3.097 0.346 1.00 0.00 O ATOM 97 CB LYS A 5 -1.828 5.472 0.075 1.00 0.00 C ATOM 98 CG LYS A 5 -1.019 6.796 0.219 1.00 0.00 C ATOM 99 CD LYS A 5 -1.469 7.928 -0.731 1.00 0.00 C ATOM 100 CE LYS A 5 -0.376 8.992 -1.012 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.693 9.753 -2.232 1.00 0.00 N ATOM 0 H LYS A 5 0.466 4.484 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.260 4.472 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.902 5.219 -0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.843 5.641 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.102 7.148 1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.035 6.585 0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.785 7.489 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.340 8.423 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.296 9.672 -0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.593 8.505 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.323 10.721 -2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.256 9.289 -3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.724 9.787 -2.362 1.00 0.00 H new ATOM 115 N PHE A 6 -1.440 1.850 0.574 1.00 0.00 N ATOM 116 CA PHE A 6 -1.964 0.538 0.192 1.00 0.00 C ATOM 117 C PHE A 6 -1.786 -0.479 1.339 1.00 0.00 C ATOM 118 O PHE A 6 -1.325 -0.108 2.421 1.00 0.00 O ATOM 119 CB PHE A 6 -1.305 0.080 -1.123 1.00 0.00 C ATOM 120 CG PHE A 6 -1.303 1.055 -2.292 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.464 1.780 -2.631 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.161 1.162 -3.110 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.474 2.616 -3.762 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.182 1.970 -4.260 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.336 2.704 -4.582 1.00 0.00 C ATOM 0 H PHE A 6 -0.465 1.795 0.869 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.037 0.609 0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.270 -0.184 -0.905 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.805 -0.832 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.350 1.693 -2.019 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.737 0.620 -2.852 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.357 3.191 -4.000 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.689 2.027 -4.896 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.349 3.335 -5.458 1.00 0.00 H new TER 135 PHE A 6