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+ -165:sc= 0 (180deg=-0.162) 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 -2.196 -1.773 1.112 1.00 0.00 N ATOM 2 CA LYS A 1 -2.332 -2.826 2.124 1.00 0.00 C ATOM 3 C LYS A 1 -1.140 -2.978 3.072 1.00 0.00 C ATOM 4 O LYS A 1 -1.342 -3.088 4.281 1.00 0.00 O ATOM 5 CB LYS A 1 -2.634 -4.191 1.474 1.00 0.00 C ATOM 6 CG LYS A 1 -3.761 -4.165 0.429 1.00 0.00 C ATOM 7 CD LYS A 1 -4.171 -5.589 0.030 1.00 0.00 C ATOM 8 CE LYS A 1 -5.351 -5.551 -0.942 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.802 -6.907 -1.297 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.126 -1.573 0.692 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.171 -2.495 2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.725 -4.562 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.898 -4.901 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.623 -3.633 0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.432 -3.616 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.327 -6.101 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.442 -6.159 0.919 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.176 -4.998 -0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.062 -5.014 -1.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.603 -6.845 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.021 -7.426 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.101 -7.410 -0.437 1.00 0.00 H new ATOM 23 N LYS A 2 0.084 -2.970 2.526 1.00 0.00 N ATOM 24 CA LYS A 2 1.318 -3.205 3.246 1.00 0.00 C ATOM 25 C LYS A 2 2.440 -2.233 2.845 1.00 0.00 C ATOM 26 O LYS A 2 3.509 -2.302 3.454 1.00 0.00 O ATOM 27 CB LYS A 2 1.738 -4.666 3.007 1.00 0.00 C ATOM 28 CG LYS A 2 0.968 -5.646 3.905 1.00 0.00 C ATOM 29 CD LYS A 2 1.558 -7.058 3.821 1.00 0.00 C ATOM 30 CE LYS A 2 0.824 -7.986 4.791 1.00 0.00 C ATOM 31 NZ LYS A 2 1.421 -9.331 4.810 1.00 0.00 N ATOM 0 H LYS A 2 0.234 -2.792 1.533 1.00 0.00 H new ATOM 0 HA LYS A 2 1.143 -3.025 4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.569 -4.924 1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.807 -4.770 3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.998 -5.298 4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.080 -5.669 3.607 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.471 -7.438 2.803 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.621 -7.033 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.852 -7.561 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.225 -8.057 4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.899 -9.933 5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.372 -9.746 3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.415 -9.265 5.108 1.00 0.00 H new ATOM 45 N TRP A 3 2.237 -1.326 1.870 1.00 0.00 N ATOM 46 CA TRP A 3 3.262 -0.370 1.464 1.00 0.00 C ATOM 47 C TRP A 3 2.548 0.867 0.945 1.00 0.00 C ATOM 48 O TRP A 3 1.543 0.758 0.247 1.00 0.00 O ATOM 49 CB TRP A 3 4.215 -0.969 0.401 1.00 0.00 C ATOM 50 CG TRP A 3 3.804 -2.278 -0.210 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.126 -3.496 0.282 1.00 0.00 C ATOM 52 CD2 TRP A 3 2.894 -2.533 -1.325 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.462 -4.478 -0.418 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.639 -3.938 -1.382 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.225 -1.721 -2.268 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.719 -4.502 -2.279 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.264 -2.273 -3.136 1.00 0.00 C ATOM 58 CH2 TRP A 3 1.010 -3.656 -3.145 1.00 0.00 C ATOM 0 H TRP A 3 1.363 -1.243 1.351 1.00 0.00 H new ATOM 0 HA TRP A 3 3.893 -0.111 2.314 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.331 -0.240 -0.401 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.196 -1.099 0.858 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.805 -3.672 1.104 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.566 -5.478 -0.245 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.453 -0.667 -2.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.559 -5.570 -2.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.715 -1.626 -3.804 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.271 -4.066 -3.817 1.00 0.00 H new ATOM 69 N TRP A 4 3.102 2.040 1.275 1.00 0.00 N ATOM 70 CA TRP A 4 2.586 3.339 0.865 1.00 0.00 C ATOM 71 C TRP A 4 1.133 3.524 1.357 1.00 0.00 C ATOM 72 O TRP A 4 0.850 3.189 2.509 1.00 0.00 O ATOM 73 CB TRP A 4 2.806 3.473 -0.650 1.00 0.00 C ATOM 74 CG TRP A 4 2.843 4.884 -1.163 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.728 5.830 -0.773 1.00 0.00 C ATOM 76 CD2 TRP A 4 2.018 5.528 -2.175 1.00 0.00 C ATOM 77 NE1 TRP A 4 3.509 7.000 -1.466 1.00 0.00 N ATOM 78 CE2 TRP A 4 2.471 6.867 -2.364 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.940 5.098 -2.966 1.00 0.00 C ATOM 80 CZ2 TRP A 4 1.891 7.730 -3.307 1.00 0.00 C ATOM 81 CZ3 TRP A 4 0.339 5.953 -3.910 1.00 0.00 C ATOM 82 CH2 TRP A 4 0.818 7.266 -4.087 1.00 0.00 C ATOM 0 H TRP A 4 3.942 2.107 1.849 1.00 0.00 H new ATOM 0 HA TRP A 4 3.121 4.166 1.331 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.744 2.983 -0.911 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.011 2.935 -1.167 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.495 5.688 -0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.047 7.856 -1.332 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.565 4.092 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.264 8.736 -3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.493 5.600 -4.501 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.362 7.914 -4.820 1.00 0.00 H new ATOM 93 N LYS A 5 0.218 4.047 0.519 1.00 0.00 N ATOM 94 CA LYS A 5 -1.200 4.243 0.862 1.00 0.00 C ATOM 95 C LYS A 5 -2.066 3.012 0.518 1.00 0.00 C ATOM 96 O LYS A 5 -3.245 3.128 0.179 1.00 0.00 O ATOM 97 CB LYS A 5 -1.778 5.508 0.218 1.00 0.00 C ATOM 98 CG LYS A 5 -0.887 6.776 0.379 1.00 0.00 C ATOM 99 CD LYS A 5 -1.375 8.010 -0.410 1.00 0.00 C ATOM 100 CE LYS A 5 -0.244 9.005 -0.778 1.00 0.00 C ATOM 101 NZ LYS A 5 -0.684 9.924 -1.839 1.00 0.00 N ATOM 0 H LYS A 5 0.448 4.349 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.231 4.373 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.935 5.321 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.757 5.709 0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.835 7.035 1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.127 6.534 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.863 7.675 -1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.128 8.532 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.048 9.574 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.637 8.455 -1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.088 10.582 -2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.940 9.378 -2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.511 10.462 -1.511 1.00 0.00 H new ATOM 115 N PHE A 6 -1.446 1.835 0.595 1.00 0.00 N ATOM 116 CA PHE A 6 -1.982 0.526 0.211 1.00 0.00 C ATOM 117 C PHE A 6 -1.793 -0.505 1.344 1.00 0.00 C ATOM 118 O PHE A 6 -1.321 -0.143 2.424 1.00 0.00 O ATOM 119 CB PHE A 6 -1.350 0.076 -1.120 1.00 0.00 C ATOM 120 CG PHE A 6 -1.412 1.051 -2.285 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.638 1.645 -2.650 1.00 0.00 C ATOM 122 CD2 PHE A 6 -0.267 1.290 -3.070 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.711 2.489 -3.771 1.00 0.00 C ATOM 124 CE2 PHE A 6 -0.349 2.109 -4.208 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.567 2.719 -4.553 1.00 0.00 C ATOM 0 H PHE A 6 -0.493 1.764 0.951 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.057 0.606 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.302 -0.161 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.836 -0.850 -1.428 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.525 1.450 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.677 0.842 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.647 2.961 -4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.526 2.270 -4.820 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.623 3.363 -5.418 1.00 0.00 H new