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+ -168:sc=-0.00541 (180deg=-0.181) 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 -2.179 -1.768 1.097 1.00 0.00 N ATOM 2 CA LYS A 1 -2.310 -2.861 2.068 1.00 0.00 C ATOM 3 C LYS A 1 -1.150 -2.973 3.063 1.00 0.00 C ATOM 4 O LYS A 1 -1.381 -3.095 4.267 1.00 0.00 O ATOM 5 CB LYS A 1 -2.457 -4.229 1.359 1.00 0.00 C ATOM 6 CG LYS A 1 -3.325 -4.250 0.090 1.00 0.00 C ATOM 7 CD LYS A 1 -3.455 -5.687 -0.430 1.00 0.00 C ATOM 8 CE LYS A 1 -4.241 -5.723 -1.742 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.368 -7.098 -2.251 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.083 -1.634 0.601 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.209 -2.607 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.461 -4.588 1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.875 -4.940 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.312 -3.842 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.880 -3.616 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.464 -6.114 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.956 -6.304 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.232 -5.297 -1.586 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.741 -5.102 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.906 -7.090 -3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.422 -7.494 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.867 -7.683 -1.550 1.00 0.00 H new ATOM 23 N LYS A 2 0.081 -2.933 2.540 1.00 0.00 N ATOM 24 CA LYS A 2 1.316 -3.200 3.250 1.00 0.00 C ATOM 25 C LYS A 2 2.435 -2.206 2.890 1.00 0.00 C ATOM 26 O LYS A 2 3.484 -2.261 3.533 1.00 0.00 O ATOM 27 CB LYS A 2 1.758 -4.638 2.918 1.00 0.00 C ATOM 28 CG LYS A 2 1.015 -5.708 3.728 1.00 0.00 C ATOM 29 CD LYS A 2 1.575 -7.098 3.402 1.00 0.00 C ATOM 30 CE LYS A 2 0.941 -8.161 4.300 1.00 0.00 C ATOM 31 NZ LYS A 2 1.493 -9.497 4.019 1.00 0.00 N ATOM 0 H LYS A 2 0.240 -2.701 1.560 1.00 0.00 H new ATOM 0 HA LYS A 2 1.132 -3.082 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.599 -4.822 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.828 -4.732 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.119 -5.506 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.050 -5.674 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.383 -7.337 2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.657 -7.100 3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.113 -7.907 5.346 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.138 -8.172 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.044 -10.197 4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.307 -9.748 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.519 -9.491 4.188 1.00 0.00 H new ATOM 45 N TRP A 3 2.255 -1.311 1.899 1.00 0.00 N ATOM 46 CA TRP A 3 3.298 -0.390 1.468 1.00 0.00 C ATOM 47 C TRP A 3 2.597 0.835 0.901 1.00 0.00 C ATOM 48 O TRP A 3 1.623 0.705 0.160 1.00 0.00 O ATOM 49 CB TRP A 3 4.243 -1.045 0.432 1.00 0.00 C ATOM 50 CG TRP A 3 3.766 -2.322 -0.200 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.045 -3.562 0.264 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.832 -2.519 -1.308 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.325 -4.500 -0.438 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.506 -3.909 -1.375 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.198 -1.667 -2.242 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.541 -4.416 -2.257 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.198 -2.164 -3.101 1.00 0.00 C ATOM 58 CH2 TRP A 3 0.865 -3.529 -3.108 1.00 0.00 C ATOM 0 H TRP A 3 1.381 -1.215 1.383 1.00 0.00 H new ATOM 0 HA TRP A 3 3.935 -0.109 2.307 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.432 -0.322 -0.361 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.198 -1.242 0.919 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.732 -3.783 1.068 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.389 -5.506 -0.284 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.483 -0.627 -2.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.322 -5.473 -2.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.680 -1.486 -3.763 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.091 -3.894 -3.767 1.00 0.00 H new ATOM 69 N TRP A 4 3.115 2.018 1.250 1.00 0.00 N ATOM 70 CA TRP A 4 2.560 3.308 0.862 1.00 0.00 C ATOM 71 C TRP A 4 1.099 3.446 1.345 1.00 0.00 C ATOM 72 O TRP A 4 0.789 2.995 2.450 1.00 0.00 O ATOM 73 CB TRP A 4 2.775 3.485 -0.650 1.00 0.00 C ATOM 74 CG TRP A 4 2.749 4.907 -1.135 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.529 5.905 -0.658 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.955 5.518 -2.195 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.274 7.075 -1.338 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.321 6.892 -2.316 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.970 5.040 -3.078 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.753 7.740 -3.280 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.388 5.879 -4.049 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.784 7.225 -4.156 1.00 0.00 C ATOM 0 H TRP A 4 3.953 2.101 1.825 1.00 0.00 H new ATOM 0 HA TRP A 4 3.075 4.134 1.353 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.734 3.043 -0.919 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.005 2.923 -1.179 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.248 5.799 0.141 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.733 7.965 -1.142 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.654 4.010 -3.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.057 8.774 -3.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.366 5.487 -4.715 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.344 7.860 -4.910 1.00 0.00 H new ATOM 93 N LYS A 5 0.212 4.070 0.549 1.00 0.00 N ATOM 94 CA LYS A 5 -1.206 4.260 0.876 1.00 0.00 C ATOM 95 C LYS A 5 -2.072 3.034 0.507 1.00 0.00 C ATOM 96 O LYS A 5 -3.242 3.160 0.142 1.00 0.00 O ATOM 97 CB LYS A 5 -1.768 5.541 0.248 1.00 0.00 C ATOM 98 CG LYS A 5 -0.866 6.795 0.467 1.00 0.00 C ATOM 99 CD LYS A 5 -1.376 8.096 -0.187 1.00 0.00 C ATOM 100 CE LYS A 5 -0.256 9.111 -0.541 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.788 10.201 -1.374 1.00 0.00 N ATOM 0 H LYS A 5 0.470 4.463 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.255 4.368 1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.901 5.382 -0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.755 5.737 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.761 6.964 1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.129 6.579 0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.922 7.843 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.085 8.575 0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.173 9.521 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.549 8.602 -1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.024 10.869 -1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.176 9.807 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.541 10.698 -0.856 1.00 0.00 H new ATOM 115 N PHE A 6 -1.462 1.852 0.598 1.00 0.00 N ATOM 116 CA PHE A 6 -2.010 0.544 0.229 1.00 0.00 C ATOM 117 C PHE A 6 -1.806 -0.495 1.356 1.00 0.00 C ATOM 118 O PHE A 6 -1.357 -0.136 2.445 1.00 0.00 O ATOM 119 CB PHE A 6 -1.407 0.092 -1.114 1.00 0.00 C ATOM 120 CG PHE A 6 -1.582 1.032 -2.294 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.864 1.508 -2.638 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.481 1.360 -3.109 1.00 0.00 C ATOM 123 CE1 PHE A 6 -3.041 2.322 -3.769 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.664 2.153 -4.256 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.939 2.644 -4.580 1.00 0.00 C ATOM 0 H PHE A 6 -0.509 1.777 0.955 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.089 0.631 0.099 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.340 -0.075 -0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.847 -0.870 -1.378 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.715 1.245 -2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.505 1.002 -2.853 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.022 2.700 -4.015 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.179 2.385 -4.890 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.073 3.268 -5.451 1.00 0.00 H new