USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 349 hydrogens (2 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 LYS N :NH3+ -155:sc= -0.027 (180deg=-0.282) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -0.0493 (180deg=-0.39) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 134:sc= -2.8! (180deg=-4.44!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0287) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -105:sc= -0.0361 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.606 18.445 -3.044 1.00 0.00 N ATOM 2 CA LYS A 1 -7.437 17.622 -3.967 1.00 0.00 C ATOM 3 C LYS A 1 -7.793 16.297 -3.291 1.00 0.00 C ATOM 4 O LYS A 1 -6.975 15.406 -3.180 1.00 0.00 O ATOM 5 CB LYS A 1 -6.651 17.345 -5.250 1.00 0.00 C ATOM 6 CG LYS A 1 -6.596 18.614 -6.101 1.00 0.00 C ATOM 7 CD LYS A 1 -7.768 18.620 -7.086 1.00 0.00 C ATOM 8 CE LYS A 1 -7.243 18.854 -8.504 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.652 20.208 -8.969 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.712 19.451 -3.285 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.918 18.289 -2.064 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.607 18.170 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.352 18.162 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.641 17.015 -5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.123 16.539 -5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.640 19.496 -5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.651 18.660 -6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.303 17.671 -7.037 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.479 19.401 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.157 18.765 -8.520 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.635 18.093 -9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.295 20.367 -9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.690 20.276 -8.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.257 20.928 -8.331 1.00 0.00 H new ATOM 25 N TRP A 2 -9.009 16.161 -2.838 1.00 0.00 N ATOM 26 CA TRP A 2 -9.418 14.894 -2.169 1.00 0.00 C ATOM 27 C TRP A 2 -9.148 13.714 -3.102 1.00 0.00 C ATOM 28 O TRP A 2 -9.082 12.577 -2.679 1.00 0.00 O ATOM 29 CB TRP A 2 -10.910 14.953 -1.836 1.00 0.00 C ATOM 30 CG TRP A 2 -11.235 13.915 -0.810 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.952 12.793 -1.042 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.868 13.883 0.600 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.050 12.073 0.136 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.397 12.705 1.176 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.134 14.754 1.426 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.206 12.400 2.525 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.941 14.451 2.783 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.475 13.276 3.332 1.00 0.00 C ATOM 0 H TRP A 2 -9.737 16.873 -2.902 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.846 14.766 -1.250 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.171 15.943 -1.462 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.501 14.787 -2.737 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.379 12.505 -1.991 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -12.544 11.185 0.225 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.717 15.661 1.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.620 11.494 2.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.377 15.127 3.409 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.322 13.049 4.377 1.00 0.00 H new ATOM 49 N LYS A 3 -8.989 13.975 -4.368 1.00 0.00 N ATOM 50 CA LYS A 3 -8.719 12.870 -5.330 1.00 0.00 C ATOM 51 C LYS A 3 -7.500 12.079 -4.864 1.00 0.00 C ATOM 52 O LYS A 3 -7.528 10.869 -4.761 1.00 0.00 O ATOM 53 CB LYS A 3 -8.449 13.457 -6.718 1.00 0.00 C ATOM 54 CG LYS A 3 -7.899 12.368 -7.640 1.00 0.00 C ATOM 55 CD LYS A 3 -6.537 12.801 -8.187 1.00 0.00 C ATOM 56 CE LYS A 3 -6.516 12.617 -9.705 1.00 0.00 C ATOM 57 NZ LYS A 3 -6.304 13.938 -10.363 1.00 0.00 N ATOM 0 H LYS A 3 -9.034 14.907 -4.780 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.584 12.209 -5.379 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.368 13.869 -7.134 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.736 14.278 -6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.802 11.430 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.592 12.188 -8.462 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.346 13.844 -7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.744 12.211 -7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.721 11.926 -9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.455 12.177 -10.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.290 13.813 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.077 14.583 -10.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.397 14.340 -10.050 1.00 0.00 H new ATOM 71 N VAL A 4 -6.433 12.761 -4.584 1.00 0.00 N ATOM 72 CA VAL A 4 -5.198 12.066 -4.122 1.00 0.00 C ATOM 73 C VAL A 4 -5.550 11.097 -2.996 1.00 0.00 C ATOM 74 O VAL A 4 -4.932 10.063 -2.835 1.00 0.00 O ATOM 75 CB VAL A 4 -4.191 13.099 -3.613 1.00 0.00 C ATOM 76 CG1 VAL A 4 -4.753 13.792 -2.370 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.879 12.397 -3.255 1.00 0.00 C ATOM 0 H VAL A 4 -6.358 13.776 -4.654 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.760 11.512 -4.953 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.008 13.841 -4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.035 14.528 -2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.688 14.291 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.937 13.051 -1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.160 13.132 -2.892 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.063 11.655 -2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.477 11.903 -4.140 1.00 0.00 H new ATOM 87 N PHE A 5 -6.537 11.425 -2.217 1.00 0.00 N ATOM 88 CA PHE A 5 -6.939 10.528 -1.097 1.00 0.00 C ATOM 89 C PHE A 5 -7.326 9.162 -1.653 1.00 0.00 C ATOM 90 O PHE A 5 -7.189 8.151 -0.993 1.00 0.00 O ATOM 91 CB PHE A 5 -8.130 11.137 -0.355 1.00 0.00 C ATOM 92 CG PHE A 5 -8.381 10.362 0.917 1.00 0.00 C ATOM 93 CD1 PHE A 5 -9.219 9.240 0.899 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.777 10.766 2.114 1.00 0.00 C ATOM 95 CE1 PHE A 5 -9.452 8.522 2.078 1.00 0.00 C ATOM 96 CE2 PHE A 5 -8.010 10.048 3.292 1.00 0.00 C ATOM 97 CZ PHE A 5 -8.847 8.926 3.275 1.00 0.00 C ATOM 0 H PHE A 5 -7.087 12.279 -2.306 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.104 10.414 -0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.931 12.183 -0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.017 11.114 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.685 8.929 -0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.131 11.632 2.128 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.098 7.657 2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.544 10.360 4.215 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.026 8.372 4.185 1.00 0.00 H new ATOM 107 N LYS A 6 -7.803 9.122 -2.861 1.00 0.00 N ATOM 108 CA LYS A 6 -8.193 7.815 -3.455 1.00 0.00 C ATOM 109 C LYS A 6 -6.985 6.889 -3.450 1.00 0.00 C ATOM 110 O LYS A 6 -7.096 5.704 -3.210 1.00 0.00 O ATOM 111 CB LYS A 6 -8.682 8.022 -4.890 1.00 0.00 C ATOM 112 CG LYS A 6 -10.120 7.514 -5.017 1.00 0.00 C ATOM 113 CD LYS A 6 -10.715 7.992 -6.343 1.00 0.00 C ATOM 114 CE LYS A 6 -10.520 6.913 -7.409 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.427 5.765 -7.126 1.00 0.00 N ATOM 0 H LYS A 6 -7.940 9.934 -3.463 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.998 7.371 -2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.634 9.079 -5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.034 7.490 -5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.138 6.425 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.721 7.879 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.776 8.209 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.234 8.919 -6.656 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.730 7.321 -8.398 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.483 6.578 -7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.662 5.281 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.953 5.098 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.300 6.114 -6.680 1.00 0.00 H new ATOM 129 N LYS A 7 -5.830 7.425 -3.695 1.00 0.00 N ATOM 130 CA LYS A 7 -4.609 6.582 -3.684 1.00 0.00 C ATOM 131 C LYS A 7 -4.339 6.154 -2.249 1.00 0.00 C ATOM 132 O LYS A 7 -3.843 5.077 -1.986 1.00 0.00 O ATOM 133 CB LYS A 7 -3.418 7.374 -4.228 1.00 0.00 C ATOM 134 CG LYS A 7 -3.509 7.453 -5.752 1.00 0.00 C ATOM 135 CD LYS A 7 -2.111 7.317 -6.356 1.00 0.00 C ATOM 136 CE LYS A 7 -1.812 8.534 -7.234 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.348 8.611 -7.497 1.00 0.00 N ATOM 0 H LYS A 7 -5.677 8.412 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.754 5.706 -4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.410 8.377 -3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.484 6.895 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.158 6.663 -6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.955 8.401 -6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.367 7.236 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.047 6.404 -6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.358 8.460 -8.175 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.152 9.444 -6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.146 9.438 -8.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.162 8.701 -6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.037 7.747 -7.986 1.00 0.00 H new ATOM 151 N ILE A 8 -4.690 6.990 -1.322 1.00 0.00 N ATOM 152 CA ILE A 8 -4.491 6.645 0.107 1.00 0.00 C ATOM 153 C ILE A 8 -5.544 5.615 0.490 1.00 0.00 C ATOM 154 O ILE A 8 -5.322 4.740 1.302 1.00 0.00 O ATOM 155 CB ILE A 8 -4.656 7.900 0.968 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.418 8.785 0.814 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.819 7.499 2.434 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.437 9.881 1.881 1.00 0.00 C ATOM 0 H ILE A 8 -5.109 7.904 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.491 6.243 0.267 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.540 8.449 0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.514 8.184 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.399 9.231 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.936 8.394 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.701 6.867 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.936 6.949 2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.555 10.511 1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.334 10.489 1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.436 9.425 2.871 1.00 0.00 H new ATOM 170 N GLU A 9 -6.694 5.725 -0.105 1.00 0.00 N ATOM 171 CA GLU A 9 -7.793 4.765 0.198 1.00 0.00 C ATOM 172 C GLU A 9 -7.407 3.376 -0.303 1.00 0.00 C ATOM 173 O GLU A 9 -7.578 2.385 0.379 1.00 0.00 O ATOM 174 CB GLU A 9 -9.077 5.221 -0.499 1.00 0.00 C ATOM 175 CG GLU A 9 -10.276 4.490 0.107 1.00 0.00 C ATOM 176 CD GLU A 9 -11.569 5.033 -0.502 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.673 5.035 -1.717 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.434 5.438 0.257 1.00 0.00 O ATOM 0 H GLU A 9 -6.924 6.442 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.958 4.730 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.201 6.298 -0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.015 5.016 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.195 3.419 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.287 4.624 1.189 1.00 0.00 H new ATOM 185 N LYS A 10 -6.889 3.304 -1.491 1.00 0.00 N ATOM 186 CA LYS A 10 -6.487 1.983 -2.055 1.00 0.00 C ATOM 187 C LYS A 10 -5.173 1.533 -1.415 1.00 0.00 C ATOM 188 O LYS A 10 -4.827 0.369 -1.442 1.00 0.00 O ATOM 189 CB LYS A 10 -6.303 2.108 -3.568 1.00 0.00 C ATOM 190 CG LYS A 10 -5.871 0.757 -4.143 1.00 0.00 C ATOM 191 CD LYS A 10 -5.638 0.894 -5.649 1.00 0.00 C ATOM 192 CE LYS A 10 -5.724 -0.483 -6.307 1.00 0.00 C ATOM 193 NZ LYS A 10 -6.955 -0.560 -7.142 1.00 0.00 N ATOM 0 H LYS A 10 -6.724 4.104 -2.102 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.263 1.247 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.234 2.432 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.554 2.867 -3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.959 0.416 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.637 0.006 -3.950 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.381 1.563 -6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.661 1.338 -5.837 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.842 -0.659 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.740 -1.262 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.013 -1.497 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.791 -0.410 -6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.921 0.174 -7.878 1.00 0.00 H new ATOM 207 N LYS A 11 -4.442 2.444 -0.837 1.00 0.00 N ATOM 208 CA LYS A 11 -3.153 2.065 -0.193 1.00 0.00 C ATOM 209 C LYS A 11 -3.443 1.269 1.076 1.00 0.00 C ATOM 210 O LYS A 11 -2.668 0.429 1.489 1.00 0.00 O ATOM 211 CB LYS A 11 -2.362 3.326 0.159 1.00 0.00 C ATOM 212 CG LYS A 11 -0.900 2.957 0.417 1.00 0.00 C ATOM 213 CD LYS A 11 -0.379 3.742 1.623 1.00 0.00 C ATOM 214 CE LYS A 11 0.575 4.838 1.146 1.00 0.00 C ATOM 215 NZ LYS A 11 1.743 4.915 2.068 1.00 0.00 N ATOM 0 H LYS A 11 -4.681 3.434 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.565 1.457 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.428 4.048 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.789 3.801 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.811 1.886 0.601 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.297 3.180 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.212 4.183 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.136 3.072 2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.912 4.625 0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.058 5.797 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.392 5.660 1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.413 5.137 3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.240 4.002 2.075 1.00 0.00 H new ATOM 229 N TRP A 12 -4.559 1.524 1.691 1.00 0.00 N ATOM 230 CA TRP A 12 -4.914 0.780 2.930 1.00 0.00 C ATOM 231 C TRP A 12 -5.643 -0.501 2.544 1.00 0.00 C ATOM 232 O TRP A 12 -5.283 -1.587 2.954 1.00 0.00 O ATOM 233 CB TRP A 12 -5.821 1.645 3.807 1.00 0.00 C ATOM 234 CG TRP A 12 -4.985 2.423 4.772 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.808 3.764 4.741 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.214 1.934 5.907 1.00 0.00 C ATOM 237 NE1 TRP A 12 -3.976 4.129 5.783 1.00 0.00 N ATOM 238 CE2 TRP A 12 -3.582 3.037 6.531 1.00 0.00 C ATOM 239 CE3 TRP A 12 -4.000 0.654 6.450 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -2.770 2.875 7.653 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -3.183 0.487 7.580 1.00 0.00 C ATOM 242 CH2 TRP A 12 -2.569 1.596 8.180 1.00 0.00 C ATOM 0 H TRP A 12 -5.244 2.217 1.390 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.009 0.536 3.487 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.406 2.324 3.186 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.530 1.017 4.347 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.245 4.439 4.020 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.688 5.088 5.976 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.467 -0.207 5.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.300 3.732 8.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.027 -0.500 7.989 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.941 1.462 9.049 1.00 0.00 H new ATOM 253 N LYS A 13 -6.661 -0.378 1.749 1.00 0.00 N ATOM 254 CA LYS A 13 -7.426 -1.580 1.316 1.00 0.00 C ATOM 255 C LYS A 13 -6.479 -2.540 0.603 1.00 0.00 C ATOM 256 O LYS A 13 -6.690 -3.736 0.574 1.00 0.00 O ATOM 257 CB LYS A 13 -8.547 -1.158 0.365 1.00 0.00 C ATOM 258 CG LYS A 13 -9.384 -0.056 1.021 1.00 0.00 C ATOM 259 CD LYS A 13 -10.558 -0.684 1.774 1.00 0.00 C ATOM 260 CE LYS A 13 -10.053 -1.335 3.064 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.061 -0.438 3.722 1.00 0.00 N ATOM 0 H LYS A 13 -7.001 0.508 1.376 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.863 -2.073 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.126 -0.799 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.177 -2.015 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.767 0.524 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.753 0.635 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.303 0.077 2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.048 -1.429 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.888 -1.526 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.595 -2.299 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.273 -0.372 4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.104 -0.824 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.113 0.509 3.295 1.00 0.00 H new ATOM 275 N VAL A 14 -5.428 -2.021 0.037 1.00 0.00 N ATOM 276 CA VAL A 14 -4.450 -2.894 -0.666 1.00 0.00 C ATOM 277 C VAL A 14 -3.441 -3.419 0.352 1.00 0.00 C ATOM 278 O VAL A 14 -2.952 -4.526 0.247 1.00 0.00 O ATOM 279 CB VAL A 14 -3.724 -2.089 -1.746 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.751 -1.109 -1.089 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.947 -3.044 -2.655 1.00 0.00 C ATOM 0 H VAL A 14 -5.203 -1.026 0.031 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.969 -3.729 -1.137 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.453 -1.534 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.235 -0.537 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.303 -0.429 -0.440 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.021 -1.662 -0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.429 -2.473 -3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.219 -3.598 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.639 -3.743 -3.125 1.00 0.00 H new ATOM 291 N PHE A 15 -3.132 -2.628 1.337 1.00 0.00 N ATOM 292 CA PHE A 15 -2.158 -3.072 2.374 1.00 0.00 C ATOM 293 C PHE A 15 -2.774 -4.206 3.188 1.00 0.00 C ATOM 294 O PHE A 15 -2.106 -5.141 3.581 1.00 0.00 O ATOM 295 CB PHE A 15 -1.818 -1.901 3.297 1.00 0.00 C ATOM 296 CG PHE A 15 -0.334 -1.627 3.240 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.255 -1.217 2.038 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.451 -1.784 4.388 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.631 -0.963 1.984 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.827 -1.530 4.334 1.00 0.00 C ATOM 301 CZ PHE A 15 2.417 -1.120 3.133 1.00 0.00 C ATOM 0 H PHE A 15 -3.511 -1.691 1.471 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.245 -3.422 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.374 -1.013 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.117 -2.132 4.320 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.352 -1.097 1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.004 -2.101 5.315 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.086 -0.646 1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.433 -1.651 5.220 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.478 -0.925 3.092 1.00 0.00 H new ATOM 311 N LYS A 16 -4.046 -4.128 3.437 1.00 0.00 N ATOM 312 CA LYS A 16 -4.722 -5.199 4.219 1.00 0.00 C ATOM 313 C LYS A 16 -4.630 -6.514 3.450 1.00 0.00 C ATOM 314 O LYS A 16 -4.708 -7.587 4.015 1.00 0.00 O ATOM 315 CB LYS A 16 -6.192 -4.830 4.432 1.00 0.00 C ATOM 316 CG LYS A 16 -6.469 -4.678 5.928 1.00 0.00 C ATOM 317 CD LYS A 16 -6.698 -6.058 6.547 1.00 0.00 C ATOM 318 CE LYS A 16 -6.192 -6.060 7.991 1.00 0.00 C ATOM 319 NZ LYS A 16 -7.239 -6.632 8.883 1.00 0.00 N ATOM 0 H LYS A 16 -4.652 -3.366 3.132 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.236 -5.307 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.423 -3.900 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.836 -5.601 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.629 -4.184 6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.344 -4.048 6.084 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.759 -6.308 6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.177 -6.820 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.276 -6.646 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.948 -5.045 8.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.896 -6.634 9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.102 -6.056 8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.451 -7.607 8.589 1.00 0.00 H new ATOM 333 N LYS A 17 -4.461 -6.436 2.160 1.00 0.00 N ATOM 334 CA LYS A 17 -4.359 -7.677 1.343 1.00 0.00 C ATOM 335 C LYS A 17 -3.080 -8.421 1.712 1.00 0.00 C ATOM 336 O LYS A 17 -3.073 -9.623 1.891 1.00 0.00 O ATOM 337 CB LYS A 17 -4.328 -7.307 -0.142 1.00 0.00 C ATOM 338 CG LYS A 17 -5.319 -6.174 -0.405 1.00 0.00 C ATOM 339 CD LYS A 17 -5.582 -6.061 -1.908 1.00 0.00 C ATOM 340 CE LYS A 17 -7.042 -5.669 -2.143 1.00 0.00 C ATOM 341 NZ LYS A 17 -7.364 -5.798 -3.592 1.00 0.00 N ATOM 0 H LYS A 17 -4.389 -5.564 1.635 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.220 -8.316 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.323 -7.000 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.582 -8.175 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.253 -6.364 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.921 -5.234 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.919 -5.317 -2.349 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.366 -7.010 -2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.700 -6.308 -1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.213 -4.645 -1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.356 -5.532 -3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.744 -5.170 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.217 -6.782 -3.894 1.00 0.00 H new ATOM 355 N ILE A 18 -2.000 -7.711 1.833 1.00 0.00 N ATOM 356 CA ILE A 18 -0.712 -8.363 2.199 1.00 0.00 C ATOM 357 C ILE A 18 -0.722 -8.708 3.681 1.00 0.00 C ATOM 358 O ILE A 18 -0.066 -9.631 4.118 1.00 0.00 O ATOM 359 CB ILE A 18 0.451 -7.417 1.896 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.150 -6.036 2.483 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.631 -7.296 0.382 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.424 -5.189 2.475 1.00 0.00 C ATOM 0 H ILE A 18 -1.950 -6.702 1.694 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.590 -9.276 1.616 1.00 0.00 H new ATOM 0 HB ILE A 18 1.365 -7.812 2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.630 -5.544 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.226 -6.136 3.501 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.460 -6.622 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.844 -8.279 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.283 -6.901 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.210 -4.205 2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.191 -5.679 3.075 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.781 -5.078 1.451 1.00 0.00 H new ATOM 374 N GLU A 19 -1.469 -7.985 4.460 1.00 0.00 N ATOM 375 CA GLU A 19 -1.524 -8.290 5.912 1.00 0.00 C ATOM 376 C GLU A 19 -1.933 -9.748 6.087 1.00 0.00 C ATOM 377 O GLU A 19 -1.396 -10.466 6.909 1.00 0.00 O ATOM 378 CB GLU A 19 -2.550 -7.380 6.593 1.00 0.00 C ATOM 379 CG GLU A 19 -1.823 -6.260 7.340 1.00 0.00 C ATOM 380 CD GLU A 19 -2.529 -5.990 8.669 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.744 -6.939 9.406 1.00 0.00 O ATOM 382 OE2 GLU A 19 -2.845 -4.841 8.927 1.00 0.00 O ATOM 0 H GLU A 19 -2.043 -7.198 4.156 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.547 -8.120 6.365 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.226 -6.957 5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.160 -7.958 7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.785 -6.542 7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.808 -5.354 6.734 1.00 0.00 H new ATOM 389 N LYS A 20 -2.870 -10.191 5.304 1.00 0.00 N ATOM 390 CA LYS A 20 -3.321 -11.606 5.402 1.00 0.00 C ATOM 391 C LYS A 20 -2.226 -12.515 4.851 1.00 0.00 C ATOM 392 O LYS A 20 -2.129 -13.675 5.200 1.00 0.00 O ATOM 393 CB LYS A 20 -4.603 -11.795 4.589 1.00 0.00 C ATOM 394 CG LYS A 20 -5.392 -12.980 5.148 1.00 0.00 C ATOM 395 CD LYS A 20 -6.791 -12.998 4.531 1.00 0.00 C ATOM 396 CE LYS A 20 -7.403 -14.392 4.691 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.886 -14.300 4.577 1.00 0.00 N ATOM 0 H LYS A 20 -3.347 -9.633 4.596 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.519 -11.858 6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.209 -10.890 4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.359 -11.969 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.873 -13.913 4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.462 -12.904 6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.423 -12.254 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.738 -12.732 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.010 -15.063 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.127 -14.813 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.302 -15.247 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.253 -13.673 5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.139 -13.916 3.644 1.00 0.00 H new ATOM 411 N ALA A 21 -1.394 -11.990 3.998 1.00 0.00 N ATOM 412 CA ALA A 21 -0.294 -12.813 3.427 1.00 0.00 C ATOM 413 C ALA A 21 0.990 -12.549 4.216 1.00 0.00 C ATOM 414 O ALA A 21 1.990 -13.213 4.032 1.00 0.00 O ATOM 415 CB ALA A 21 -0.080 -12.436 1.960 1.00 0.00 C ATOM 0 H ALA A 21 -1.428 -11.024 3.671 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.555 -13.869 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.726 -13.040 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.997 -12.619 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.184 -11.381 1.890 1.00 0.00 H new ATOM 421 N GLY A 22 0.967 -11.584 5.097 1.00 0.00 N ATOM 422 CA GLY A 22 2.183 -11.279 5.902 1.00 0.00 C ATOM 423 C GLY A 22 3.411 -11.243 4.985 1.00 0.00 C ATOM 424 O GLY A 22 4.008 -12.265 4.713 1.00 0.00 O ATOM 0 H GLY A 22 0.158 -10.995 5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.066 -10.320 6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.317 -12.034 6.677 1.00 0.00 H new ATOM 428 N PRO A 23 3.751 -10.060 4.538 1.00 0.00 N ATOM 429 CA PRO A 23 4.907 -9.852 3.648 1.00 0.00 C ATOM 430 C PRO A 23 6.211 -9.894 4.449 1.00 0.00 C ATOM 431 O PRO A 23 7.293 -9.861 3.896 1.00 0.00 O ATOM 432 CB PRO A 23 4.665 -8.457 3.066 1.00 0.00 C ATOM 433 CG PRO A 23 3.725 -7.728 4.055 1.00 0.00 C ATOM 434 CD PRO A 23 3.019 -8.823 4.876 1.00 0.00 C ATOM 0 HA PRO A 23 5.001 -10.618 2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.604 -7.916 2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.213 -8.522 2.077 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.289 -7.059 4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.999 -7.115 3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 23 3.066 -8.612 5.944 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.964 -8.900 4.613 1.00 0.00 H new ATOM 442 N LYS A 24 6.117 -9.969 5.749 1.00 0.00 N ATOM 443 CA LYS A 24 7.351 -10.015 6.583 1.00 0.00 C ATOM 444 C LYS A 24 8.126 -11.297 6.274 1.00 0.00 C ATOM 445 O LYS A 24 9.265 -11.456 6.669 1.00 0.00 O ATOM 446 CB LYS A 24 6.968 -9.995 8.064 1.00 0.00 C ATOM 447 CG LYS A 24 8.224 -10.166 8.919 1.00 0.00 C ATOM 448 CD LYS A 24 8.385 -11.640 9.300 1.00 0.00 C ATOM 449 CE LYS A 24 7.730 -11.891 10.659 1.00 0.00 C ATOM 450 NZ LYS A 24 8.786 -12.115 11.687 1.00 0.00 N ATOM 0 H LYS A 24 5.240 -10.000 6.269 1.00 0.00 H new ATOM 0 HA LYS A 24 7.974 -9.149 6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.473 -9.055 8.310 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.258 -10.794 8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.101 -9.824 8.369 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.152 -9.553 9.817 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.927 -12.275 8.541 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.442 -11.903 9.340 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.110 -11.039 10.939 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.072 -12.759 10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.340 -12.286 12.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.359 -12.941 11.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.396 -11.275 11.747 1.00 0.00 H new ATOM 464 N TRP A 25 7.519 -12.213 5.571 1.00 0.00 N ATOM 465 CA TRP A 25 8.223 -13.483 5.236 1.00 0.00 C ATOM 466 C TRP A 25 9.169 -13.246 4.058 1.00 0.00 C ATOM 467 O TRP A 25 10.028 -14.053 3.766 1.00 0.00 O ATOM 468 CB TRP A 25 7.195 -14.551 4.857 1.00 0.00 C ATOM 469 CG TRP A 25 7.396 -15.762 5.710 1.00 0.00 C ATOM 470 CD1 TRP A 25 6.886 -15.931 6.952 1.00 0.00 C ATOM 471 CD2 TRP A 25 8.150 -16.972 5.408 1.00 0.00 C ATOM 472 NE1 TRP A 25 7.280 -17.167 7.432 1.00 0.00 N ATOM 473 CE2 TRP A 25 8.061 -17.847 6.517 1.00 0.00 C ATOM 474 CE3 TRP A 25 8.896 -17.391 4.291 1.00 0.00 C ATOM 475 CZ2 TRP A 25 8.689 -19.093 6.519 1.00 0.00 C ATOM 476 CZ3 TRP A 25 9.530 -18.645 4.290 1.00 0.00 C ATOM 477 CH2 TRP A 25 9.426 -19.493 5.401 1.00 0.00 C ATOM 0 H TRP A 25 6.566 -12.137 5.214 1.00 0.00 H new ATOM 0 HA TRP A 25 8.796 -13.820 6.100 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.185 -14.163 4.991 1.00 0.00 H new ATOM 0 HB3 TRP A 25 7.299 -14.813 3.804 1.00 0.00 H new ATOM 0 HD1 TRP A 25 6.272 -15.218 7.482 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.025 -17.532 8.350 1.00 0.00 H new ATOM 0 HE3 TRP A 25 8.982 -16.745 3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.606 -19.743 7.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.101 -18.957 3.428 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.915 -20.456 5.393 1.00 0.00 H new ATOM 488 N LYS A 26 9.018 -12.141 3.380 1.00 0.00 N ATOM 489 CA LYS A 26 9.910 -11.849 2.222 1.00 0.00 C ATOM 490 C LYS A 26 10.745 -10.604 2.526 1.00 0.00 C ATOM 491 O LYS A 26 11.711 -10.313 1.849 1.00 0.00 O ATOM 492 CB LYS A 26 9.061 -11.603 0.973 1.00 0.00 C ATOM 493 CG LYS A 26 9.283 -12.738 -0.027 1.00 0.00 C ATOM 494 CD LYS A 26 7.931 -13.245 -0.533 1.00 0.00 C ATOM 495 CE LYS A 26 8.138 -14.516 -1.357 1.00 0.00 C ATOM 496 NZ LYS A 26 7.255 -15.597 -0.834 1.00 0.00 N ATOM 0 H LYS A 26 8.316 -11.428 3.578 1.00 0.00 H new ATOM 0 HA LYS A 26 10.572 -12.698 2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.007 -11.543 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.329 -10.648 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.888 -12.387 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.834 -13.551 0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.269 -13.449 0.309 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.448 -12.480 -1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.912 -14.323 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.181 -14.828 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.396 -16.462 -1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.491 -15.787 0.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.261 -15.298 -0.903 1.00 0.00 H new ATOM 510 N VAL A 27 10.381 -9.868 3.539 1.00 0.00 N ATOM 511 CA VAL A 27 11.154 -8.643 3.887 1.00 0.00 C ATOM 512 C VAL A 27 12.579 -9.035 4.272 1.00 0.00 C ATOM 513 O VAL A 27 13.523 -8.307 4.038 1.00 0.00 O ATOM 514 CB VAL A 27 10.482 -7.930 5.062 1.00 0.00 C ATOM 515 CG1 VAL A 27 11.412 -6.841 5.600 1.00 0.00 C ATOM 516 CG2 VAL A 27 9.173 -7.294 4.591 1.00 0.00 C ATOM 0 H VAL A 27 9.581 -10.062 4.141 1.00 0.00 H new ATOM 0 HA VAL A 27 11.181 -7.973 3.028 1.00 0.00 H new ATOM 0 HB VAL A 27 10.273 -8.652 5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.932 -6.334 6.437 1.00 0.00 H new ATOM 0 HG12 VAL A 27 12.345 -7.293 5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.622 -6.119 4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.694 -6.786 5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.382 -6.573 3.801 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.509 -8.069 4.209 1.00 0.00 H new ATOM 526 N PHE A 28 12.736 -10.183 4.861 1.00 0.00 N ATOM 527 CA PHE A 28 14.097 -10.636 5.266 1.00 0.00 C ATOM 528 C PHE A 28 14.945 -10.883 4.019 1.00 0.00 C ATOM 529 O PHE A 28 16.155 -10.771 4.044 1.00 0.00 O ATOM 530 CB PHE A 28 13.987 -11.931 6.073 1.00 0.00 C ATOM 531 CG PHE A 28 13.754 -11.600 7.529 1.00 0.00 C ATOM 532 CD1 PHE A 28 14.650 -10.767 8.208 1.00 0.00 C ATOM 533 CD2 PHE A 28 12.643 -12.127 8.196 1.00 0.00 C ATOM 534 CE1 PHE A 28 14.434 -10.460 9.557 1.00 0.00 C ATOM 535 CE2 PHE A 28 12.426 -11.821 9.545 1.00 0.00 C ATOM 536 CZ PHE A 28 13.322 -10.987 10.226 1.00 0.00 C ATOM 0 H PHE A 28 11.980 -10.831 5.081 1.00 0.00 H new ATOM 0 HA PHE A 28 14.567 -9.866 5.878 1.00 0.00 H new ATOM 0 HB2 PHE A 28 13.168 -12.541 5.692 1.00 0.00 H new ATOM 0 HB3 PHE A 28 14.899 -12.518 5.964 1.00 0.00 H new ATOM 0 HD1 PHE A 28 15.508 -10.361 7.692 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.953 -12.770 7.670 1.00 0.00 H new ATOM 0 HE1 PHE A 28 15.125 -9.817 10.082 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.568 -12.228 10.060 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.155 -10.750 11.267 1.00 0.00 H new ATOM 546 N LYS A 29 14.318 -11.216 2.929 1.00 0.00 N ATOM 547 CA LYS A 29 15.083 -11.470 1.676 1.00 0.00 C ATOM 548 C LYS A 29 15.490 -10.137 1.051 1.00 0.00 C ATOM 549 O LYS A 29 16.474 -10.045 0.343 1.00 0.00 O ATOM 550 CB LYS A 29 14.210 -12.251 0.691 1.00 0.00 C ATOM 551 CG LYS A 29 14.989 -13.456 0.163 1.00 0.00 C ATOM 552 CD LYS A 29 14.175 -14.153 -0.929 1.00 0.00 C ATOM 553 CE LYS A 29 14.768 -15.535 -1.206 1.00 0.00 C ATOM 554 NZ LYS A 29 16.101 -15.384 -1.856 1.00 0.00 N ATOM 0 H LYS A 29 13.307 -11.324 2.849 1.00 0.00 H new ATOM 0 HA LYS A 29 15.975 -12.052 1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.296 -12.583 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 29 13.911 -11.607 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 29 15.951 -13.134 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 29 15.198 -14.152 0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.135 -14.248 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.181 -13.554 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.867 -16.093 -0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.100 -16.106 -1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 16.443 -16.316 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.016 -14.754 -2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 16.775 -14.977 -1.176 1.00 0.00 H new ATOM 568 N LYS A 30 14.743 -9.104 1.311 1.00 0.00 N ATOM 569 CA LYS A 30 15.083 -7.773 0.737 1.00 0.00 C ATOM 570 C LYS A 30 16.460 -7.345 1.240 1.00 0.00 C ATOM 571 O LYS A 30 17.193 -6.647 0.567 1.00 0.00 O ATOM 572 CB LYS A 30 14.036 -6.744 1.170 1.00 0.00 C ATOM 573 CG LYS A 30 12.688 -7.089 0.534 1.00 0.00 C ATOM 574 CD LYS A 30 12.727 -6.751 -0.958 1.00 0.00 C ATOM 575 CE LYS A 30 11.305 -6.760 -1.520 1.00 0.00 C ATOM 576 NZ LYS A 30 11.359 -6.861 -3.006 1.00 0.00 N ATOM 0 H LYS A 30 13.909 -9.123 1.898 1.00 0.00 H new ATOM 0 HA LYS A 30 15.095 -7.837 -0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.946 -6.736 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.347 -5.744 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.469 -8.148 0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.889 -6.531 1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.183 -5.772 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.344 -7.475 -1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.745 -7.599 -1.108 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.780 -5.851 -1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.392 -6.867 -3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.879 -6.046 -3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.844 -7.740 -3.277 1.00 0.00 H new ATOM 590 N ILE A 31 16.814 -7.761 2.420 1.00 0.00 N ATOM 591 CA ILE A 31 18.143 -7.388 2.979 1.00 0.00 C ATOM 592 C ILE A 31 19.244 -8.030 2.140 1.00 0.00 C ATOM 593 O ILE A 31 20.289 -7.454 1.914 1.00 0.00 O ATOM 594 CB ILE A 31 18.246 -7.882 4.422 1.00 0.00 C ATOM 595 CG1 ILE A 31 17.323 -7.046 5.313 1.00 0.00 C ATOM 596 CG2 ILE A 31 19.689 -7.741 4.908 1.00 0.00 C ATOM 597 CD1 ILE A 31 17.634 -7.332 6.783 1.00 0.00 C ATOM 0 H ILE A 31 16.239 -8.346 3.026 1.00 0.00 H new ATOM 0 HA ILE A 31 18.256 -6.304 2.959 1.00 0.00 H new ATOM 0 HB ILE A 31 17.948 -8.929 4.470 1.00 0.00 H new ATOM 0 HG12 ILE A 31 17.459 -5.985 5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 31 16.281 -7.283 5.098 1.00 0.00 H new ATOM 0 HG21 ILE A 31 19.762 -8.093 5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 31 20.346 -8.335 4.273 1.00 0.00 H new ATOM 0 HG23 ILE A 31 19.988 -6.694 4.861 1.00 0.00 H new ATOM 0 HD11 ILE A 31 16.977 -6.737 7.417 1.00 0.00 H new ATOM 0 HD12 ILE A 31 17.476 -8.391 6.989 1.00 0.00 H new ATOM 0 HD13 ILE A 31 18.672 -7.073 6.992 1.00 0.00 H new ATOM 609 N GLU A 32 19.012 -9.221 1.676 1.00 0.00 N ATOM 610 CA GLU A 32 20.037 -9.916 0.847 1.00 0.00 C ATOM 611 C GLU A 32 20.170 -9.205 -0.498 1.00 0.00 C ATOM 612 O GLU A 32 21.214 -9.213 -1.119 1.00 0.00 O ATOM 613 CB GLU A 32 19.615 -11.369 0.619 1.00 0.00 C ATOM 614 CG GLU A 32 20.854 -12.226 0.352 1.00 0.00 C ATOM 615 CD GLU A 32 20.427 -13.661 0.043 1.00 0.00 C ATOM 616 OE1 GLU A 32 19.325 -14.024 0.419 1.00 0.00 O ATOM 617 OE2 GLU A 32 21.209 -14.374 -0.565 1.00 0.00 O ATOM 0 H GLU A 32 18.153 -9.748 1.834 1.00 0.00 H new ATOM 0 HA GLU A 32 20.996 -9.897 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.081 -11.745 1.492 1.00 0.00 H new ATOM 0 HB3 GLU A 32 18.928 -11.431 -0.225 1.00 0.00 H new ATOM 0 HG2 GLU A 32 21.419 -11.816 -0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 32 21.513 -12.211 1.220 1.00 0.00 H new ATOM 624 N LYS A 33 19.116 -8.590 -0.951 1.00 0.00 N ATOM 625 CA LYS A 33 19.169 -7.873 -2.255 1.00 0.00 C ATOM 626 C LYS A 33 18.864 -6.391 -2.035 1.00 0.00 C ATOM 627 O LYS A 33 18.155 -5.778 -2.809 1.00 0.00 O ATOM 628 CB LYS A 33 18.134 -8.472 -3.210 1.00 0.00 C ATOM 629 CG LYS A 33 18.823 -8.909 -4.503 1.00 0.00 C ATOM 630 CD LYS A 33 17.981 -9.984 -5.193 1.00 0.00 C ATOM 631 CE LYS A 33 16.705 -9.352 -5.753 1.00 0.00 C ATOM 632 NZ LYS A 33 15.576 -9.594 -4.811 1.00 0.00 N ATOM 0 H LYS A 33 18.216 -8.552 -0.473 1.00 0.00 H new ATOM 0 HA LYS A 33 20.164 -7.978 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 33 17.643 -9.325 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.359 -7.738 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.953 -8.053 -5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.818 -9.296 -4.284 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.552 -10.448 -5.997 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.728 -10.773 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.850 -8.281 -5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.475 -9.777 -6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.954 -10.333 -5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.951 -9.903 -3.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.034 -8.715 -4.686 1.00 0.00 H new HETATM 646 N NH2 A 34 19.373 -5.782 -0.999 1.00 0.00 N TER 649 NH2 A 34