USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.104) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.393 -0.247 0.009 1.00 14.10 N ATOM 2 CA TRP A 1 2.216 -0.205 -1.194 1.00 41.40 C ATOM 3 C TRP A 1 3.190 0.967 -1.146 1.00 2.40 C ATOM 4 O TRP A 1 2.825 2.075 -0.752 1.00 42.54 O ATOM 5 CB TRP A 1 1.333 -0.099 -2.438 1.00 53.12 C ATOM 6 CG TRP A 1 2.065 -0.390 -3.713 1.00 60.01 C ATOM 7 CD1 TRP A 1 3.253 -1.051 -3.843 1.00 71.03 C ATOM 8 CD2 TRP A 1 1.658 -0.028 -5.037 1.00 52.21 C ATOM 9 NE1 TRP A 1 3.609 -1.122 -5.169 1.00 12.43 N ATOM 10 CE2 TRP A 1 2.647 -0.502 -5.921 1.00 75.13 C ATOM 11 CE3 TRP A 1 0.554 0.649 -5.562 1.00 34.11 C ATOM 12 CZ2 TRP A 1 2.562 -0.319 -7.299 1.00 3.00 C ATOM 13 CZ3 TRP A 1 0.472 0.830 -6.929 1.00 53.14 C ATOM 14 CH2 TRP A 1 1.470 0.347 -7.785 1.00 44.24 C ATOM 0 H1 TRP A 1 0.738 -1.053 -0.046 1.00 14.10 H new ATOM 0 H2 TRP A 1 2.004 -0.354 0.844 1.00 14.10 H new ATOM 0 H3 TRP A 1 0.849 0.636 0.089 1.00 14.10 H new ATOM 0 HA TRP A 1 2.791 -1.130 -1.243 1.00 41.40 H new ATOM 0 HB2 TRP A 1 0.497 -0.792 -2.341 1.00 53.12 H new ATOM 0 HB3 TRP A 1 0.911 0.905 -2.491 1.00 53.12 H new ATOM 0 HD1 TRP A 1 3.828 -1.458 -3.025 1.00 71.03 H new ATOM 0 HE1 TRP A 1 4.453 -1.565 -5.533 1.00 12.43 H new ATOM 0 HE3 TRP A 1 -0.221 1.024 -4.911 1.00 34.11 H new ATOM 0 HZ2 TRP A 1 3.331 -0.690 -7.961 1.00 3.00 H new ATOM 0 HZ3 TRP A 1 -0.376 1.353 -7.345 1.00 53.14 H new ATOM 0 HH2 TRP A 1 1.376 0.503 -8.849 1.00 44.24 H new ATOM 25 N LYS A 2 4.431 0.717 -1.549 1.00 22.31 N ATOM 26 CA LYS A 2 5.458 1.751 -1.553 1.00 45.45 C ATOM 27 C LYS A 2 4.974 2.996 -2.290 1.00 71.14 C ATOM 28 O LYS A 2 5.192 4.121 -1.839 1.00 53.34 O ATOM 29 CB LYS A 2 6.739 1.225 -2.206 1.00 54.24 C ATOM 30 CG LYS A 2 7.702 0.581 -1.224 1.00 51.24 C ATOM 31 CD LYS A 2 6.971 -0.292 -0.218 1.00 3.11 C ATOM 32 CE LYS A 2 7.944 -1.056 0.667 1.00 63.44 C ATOM 33 NZ LYS A 2 8.356 -2.348 0.051 1.00 64.14 N ATOM 0 H LYS A 2 4.750 -0.194 -1.878 1.00 22.31 H new ATOM 0 HA LYS A 2 5.669 2.021 -0.518 1.00 45.45 H new ATOM 0 HB2 LYS A 2 6.474 0.497 -2.972 1.00 54.24 H new ATOM 0 HB3 LYS A 2 7.244 2.049 -2.710 1.00 54.24 H new ATOM 0 HG2 LYS A 2 8.430 -0.021 -1.768 1.00 51.24 H new ATOM 0 HG3 LYS A 2 8.259 1.356 -0.698 1.00 51.24 H new ATOM 0 HD2 LYS A 2 6.324 0.329 0.402 1.00 3.11 H new ATOM 0 HD3 LYS A 2 6.327 -0.996 -0.745 1.00 3.11 H new ATOM 0 HE2 LYS A 2 8.827 -0.443 0.850 1.00 63.44 H new ATOM 0 HE3 LYS A 2 7.482 -1.246 1.635 1.00 63.44 H new ATOM 0 HZ1 LYS A 2 9.019 -2.839 0.684 1.00 64.14 H new ATOM 0 HZ2 LYS A 2 7.517 -2.943 -0.101 1.00 64.14 H new ATOM 0 HZ3 LYS A 2 8.820 -2.165 -0.861 1.00 64.14 H new ATOM 47 N LEU A 3 4.315 2.787 -3.425 1.00 10.02 N ATOM 48 CA LEU A 3 3.798 3.892 -4.224 1.00 14.52 C ATOM 49 C LEU A 3 2.599 4.543 -3.541 1.00 54.15 C ATOM 50 O LEU A 3 2.203 5.657 -3.887 1.00 51.22 O ATOM 51 CB LEU A 3 3.401 3.399 -5.616 1.00 53.23 C ATOM 52 CG LEU A 3 4.538 3.261 -6.629 1.00 1.01 C ATOM 53 CD1 LEU A 3 5.806 2.775 -5.944 1.00 61.33 C ATOM 54 CD2 LEU A 3 4.140 2.315 -7.752 1.00 50.04 C ATOM 0 H LEU A 3 4.126 1.862 -3.812 1.00 10.02 H new ATOM 0 HA LEU A 3 4.587 4.638 -4.321 1.00 14.52 H new ATOM 0 HB2 LEU A 3 2.915 2.429 -5.511 1.00 53.23 H new ATOM 0 HB3 LEU A 3 2.659 4.085 -6.024 1.00 53.23 H new ATOM 0 HG LEU A 3 4.736 4.242 -7.061 1.00 1.01 H new ATOM 0 HD11 LEU A 3 6.605 2.683 -6.680 1.00 61.33 H new ATOM 0 HD12 LEU A 3 6.101 3.490 -5.176 1.00 61.33 H new ATOM 0 HD13 LEU A 3 5.622 1.804 -5.484 1.00 61.33 H new ATOM 0 HD21 LEU A 3 4.961 2.229 -8.463 1.00 50.04 H new ATOM 0 HD22 LEU A 3 3.915 1.332 -7.337 1.00 50.04 H new ATOM 0 HD23 LEU A 3 3.258 2.705 -8.261 1.00 50.04 H new ATOM 66 N LEU A 4 2.025 3.842 -2.570 1.00 3.04 N ATOM 67 CA LEU A 4 0.872 4.352 -1.836 1.00 41.10 C ATOM 68 C LEU A 4 1.289 4.887 -0.470 1.00 20.13 C ATOM 69 O LEU A 4 0.597 5.716 0.121 1.00 40.00 O ATOM 70 CB LEU A 4 -0.177 3.252 -1.667 1.00 72.03 C ATOM 71 CG LEU A 4 -1.470 3.660 -0.960 1.00 3.15 C ATOM 72 CD1 LEU A 4 -1.286 3.624 0.550 1.00 51.03 C ATOM 73 CD2 LEU A 4 -1.911 5.044 -1.412 1.00 54.20 C ATOM 0 H LEU A 4 2.339 2.918 -2.272 1.00 3.04 H new ATOM 0 HA LEU A 4 0.441 5.172 -2.410 1.00 41.10 H new ATOM 0 HB2 LEU A 4 -0.432 2.867 -2.654 1.00 72.03 H new ATOM 0 HB3 LEU A 4 0.274 2.430 -1.111 1.00 72.03 H new ATOM 0 HG LEU A 4 -2.249 2.947 -1.228 1.00 3.15 H new ATOM 0 HD11 LEU A 4 -2.216 3.917 1.037 1.00 51.03 H new ATOM 0 HD12 LEU A 4 -1.017 2.614 0.860 1.00 51.03 H new ATOM 0 HD13 LEU A 4 -0.493 4.315 0.836 1.00 51.03 H new ATOM 0 HD21 LEU A 4 -2.833 5.318 -0.899 1.00 54.20 H new ATOM 0 HD22 LEU A 4 -1.133 5.770 -1.173 1.00 54.20 H new ATOM 0 HD23 LEU A 4 -2.083 5.038 -2.488 1.00 54.20 H new ATOM 85 N SER A 5 2.426 4.408 0.026 1.00 53.22 N ATOM 86 CA SER A 5 2.935 4.837 1.323 1.00 35.13 C ATOM 87 C SER A 5 4.023 5.893 1.158 1.00 21.01 C ATOM 88 O SER A 5 4.318 6.648 2.085 1.00 65.13 O ATOM 89 CB SER A 5 3.484 3.639 2.100 1.00 11.15 C ATOM 90 OG SER A 5 2.448 2.736 2.446 1.00 54.33 O ATOM 0 H SER A 5 3.012 3.723 -0.451 1.00 53.22 H new ATOM 0 HA SER A 5 2.109 5.277 1.882 1.00 35.13 H new ATOM 0 HB2 SER A 5 4.233 3.124 1.499 1.00 11.15 H new ATOM 0 HB3 SER A 5 3.984 3.986 3.004 1.00 11.15 H new ATOM 0 HG SER A 5 2.826 1.979 2.940 1.00 54.33 H new ATOM 96 N LYS A 6 4.617 5.940 -0.029 1.00 43.24 N ATOM 97 CA LYS A 6 5.673 6.903 -0.320 1.00 12.33 C ATOM 98 C LYS A 6 5.209 8.325 -0.021 1.00 52.42 C ATOM 99 O LYS A 6 6.020 9.206 0.263 1.00 50.12 O ATOM 100 CB LYS A 6 6.104 6.793 -1.784 1.00 32.11 C ATOM 101 CG LYS A 6 6.810 8.033 -2.305 1.00 73.54 C ATOM 102 CD LYS A 6 5.833 9.000 -2.952 1.00 52.02 C ATOM 103 CE LYS A 6 5.930 8.959 -4.470 1.00 1.35 C ATOM 104 NZ LYS A 6 7.201 9.560 -4.960 1.00 42.41 N ATOM 0 H LYS A 6 4.385 5.322 -0.806 1.00 43.24 H new ATOM 0 HA LYS A 6 6.525 6.675 0.320 1.00 12.33 H new ATOM 0 HB2 LYS A 6 6.766 5.934 -1.896 1.00 32.11 H new ATOM 0 HB3 LYS A 6 5.225 6.600 -2.399 1.00 32.11 H new ATOM 0 HG2 LYS A 6 7.326 8.531 -1.484 1.00 73.54 H new ATOM 0 HG3 LYS A 6 7.570 7.742 -3.030 1.00 73.54 H new ATOM 0 HD2 LYS A 6 4.817 8.752 -2.645 1.00 52.02 H new ATOM 0 HD3 LYS A 6 6.035 10.012 -2.601 1.00 52.02 H new ATOM 0 HE2 LYS A 6 5.862 7.926 -4.811 1.00 1.35 H new ATOM 0 HE3 LYS A 6 5.085 9.494 -4.903 1.00 1.35 H new ATOM 0 HZ1 LYS A 6 7.108 9.793 -5.969 1.00 42.41 H new ATOM 0 HZ2 LYS A 6 7.406 10.426 -4.422 1.00 42.41 H new ATOM 0 HZ3 LYS A 6 7.978 8.881 -4.832 1.00 42.41 H new ATOM 118 N ALA A 7 3.899 8.542 -0.086 1.00 61.43 N ATOM 119 CA ALA A 7 3.328 9.856 0.181 1.00 74.35 C ATOM 120 C ALA A 7 3.541 10.262 1.635 1.00 40.23 C ATOM 121 O ALA A 7 3.476 11.443 1.974 1.00 43.54 O ATOM 122 CB ALA A 7 1.845 9.865 -0.160 1.00 53.30 C ATOM 0 H ALA A 7 3.214 7.824 -0.321 1.00 61.43 H new ATOM 0 HA ALA A 7 3.840 10.583 -0.450 1.00 74.35 H new ATOM 0 HB1 ALA A 7 1.431 10.852 0.044 1.00 53.30 H new ATOM 0 HB2 ALA A 7 1.713 9.627 -1.215 1.00 53.30 H new ATOM 0 HB3 ALA A 7 1.328 9.122 0.447 1.00 53.30 H new ATOM 128 N GLN A 8 3.795 9.276 2.489 1.00 53.01 N ATOM 129 CA GLN A 8 4.016 9.532 3.907 1.00 11.51 C ATOM 130 C GLN A 8 5.395 9.046 4.339 1.00 3.25 C ATOM 131 O GLN A 8 5.808 9.256 5.480 1.00 73.24 O ATOM 132 CB GLN A 8 2.935 8.848 4.745 1.00 11.15 C ATOM 133 CG GLN A 8 2.729 7.384 4.394 1.00 34.41 C ATOM 134 CD GLN A 8 1.945 6.634 5.453 1.00 14.12 C ATOM 135 OE1 GLN A 8 2.368 6.541 6.606 1.00 62.44 O ATOM 136 NE2 GLN A 8 0.794 6.095 5.068 1.00 51.03 N ATOM 0 H GLN A 8 3.853 8.293 2.224 1.00 53.01 H new ATOM 0 HA GLN A 8 3.963 10.609 4.069 1.00 11.51 H new ATOM 0 HB2 GLN A 8 3.200 8.926 5.799 1.00 11.15 H new ATOM 0 HB3 GLN A 8 1.993 9.381 4.613 1.00 11.15 H new ATOM 0 HG2 GLN A 8 2.205 7.313 3.441 1.00 34.41 H new ATOM 0 HG3 GLN A 8 3.700 6.907 4.260 1.00 34.41 H new ATOM 0 HE21 GLN A 8 0.481 6.196 4.102 1.00 51.03 H new ATOM 0 HE22 GLN A 8 0.223 5.580 5.738 1.00 51.03 H new