USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=4 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+ 149:sc= -0.612 (180deg=-2.59!) 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+ 180:sc= 0 (180deg=0) 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+ -120:sc= -1.12 (180deg=-5.98!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -148:sc= -0.242 (180deg=-1.28!) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= -0.223 (180deg=-1.59!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.145 18.608 -6.512 1.00 0.00 N ATOM 2 CA LYS A 1 -5.950 17.419 -6.911 1.00 0.00 C ATOM 3 C LYS A 1 -6.201 16.539 -5.686 1.00 0.00 C ATOM 4 O LYS A 1 -5.359 15.758 -5.286 1.00 0.00 O ATOM 5 CB LYS A 1 -5.189 16.617 -7.971 1.00 0.00 C ATOM 6 CG LYS A 1 -3.730 16.449 -7.540 1.00 0.00 C ATOM 7 CD LYS A 1 -2.829 16.440 -8.777 1.00 0.00 C ATOM 8 CE LYS A 1 -2.360 17.865 -9.077 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.075 17.817 -9.830 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.547 18.906 -7.309 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.782 19.386 -6.248 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.543 18.363 -5.700 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.904 17.748 -7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.654 15.640 -8.105 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.238 17.128 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.441 17.261 -6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.609 15.520 -6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.970 15.791 -8.609 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.371 16.037 -9.632 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.115 18.393 -9.659 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.229 18.419 -8.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.756 18.786 -10.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.356 17.329 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.215 17.303 -10.723 1.00 0.00 H new ATOM 25 N TRP A 2 -7.353 16.658 -5.090 1.00 0.00 N ATOM 26 CA TRP A 2 -7.665 15.832 -3.891 1.00 0.00 C ATOM 27 C TRP A 2 -7.777 14.361 -4.302 1.00 0.00 C ATOM 28 O TRP A 2 -7.820 13.477 -3.470 1.00 0.00 O ATOM 29 CB TRP A 2 -8.992 16.298 -3.290 1.00 0.00 C ATOM 30 CG TRP A 2 -9.140 15.737 -1.912 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.434 14.449 -1.625 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.006 16.421 -0.632 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.489 14.298 -0.251 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.233 15.486 0.405 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.714 17.750 -0.275 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.171 15.854 1.749 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.651 18.124 1.079 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.880 17.179 2.088 1.00 0.00 C ATOM 0 H TRP A 2 -8.095 17.294 -5.382 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.871 15.942 -3.152 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.026 17.387 -3.256 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.822 15.973 -3.918 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.599 13.666 -2.350 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.694 13.417 0.220 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.537 18.487 -1.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.347 15.121 2.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.425 19.146 1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.832 17.474 3.126 1.00 0.00 H new ATOM 49 N LYS A 3 -7.822 14.095 -5.578 1.00 0.00 N ATOM 50 CA LYS A 3 -7.930 12.683 -6.041 1.00 0.00 C ATOM 51 C LYS A 3 -6.777 11.866 -5.458 1.00 0.00 C ATOM 52 O LYS A 3 -6.867 10.664 -5.308 1.00 0.00 O ATOM 53 CB LYS A 3 -7.868 12.644 -7.572 1.00 0.00 C ATOM 54 CG LYS A 3 -7.638 11.206 -8.043 1.00 0.00 C ATOM 55 CD LYS A 3 -8.511 10.924 -9.267 1.00 0.00 C ATOM 56 CE LYS A 3 -7.649 10.966 -10.531 1.00 0.00 C ATOM 57 NZ LYS A 3 -7.848 9.712 -11.311 1.00 0.00 N ATOM 0 H LYS A 3 -7.789 14.794 -6.320 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.877 12.260 -5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.796 13.031 -7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.064 13.287 -7.929 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.587 11.057 -8.291 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.879 10.507 -7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.986 9.948 -9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.310 11.662 -9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.917 11.831 -11.138 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.598 11.078 -10.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.262 9.741 -12.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.572 8.895 -10.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.849 9.624 -11.578 1.00 0.00 H new ATOM 71 N VAL A 4 -5.696 12.512 -5.128 1.00 0.00 N ATOM 72 CA VAL A 4 -4.532 11.780 -4.554 1.00 0.00 C ATOM 73 C VAL A 4 -4.981 10.991 -3.325 1.00 0.00 C ATOM 74 O VAL A 4 -4.457 9.937 -3.023 1.00 0.00 O ATOM 75 CB VAL A 4 -3.445 12.779 -4.156 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.773 13.329 -5.415 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.075 13.932 -3.371 1.00 0.00 C ATOM 0 H VAL A 4 -5.567 13.519 -5.231 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.133 11.091 -5.299 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.702 12.279 -3.535 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.998 14.041 -5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.325 12.509 -5.976 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.517 13.829 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.301 14.645 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.818 14.432 -3.992 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.556 13.542 -2.474 1.00 0.00 H new ATOM 87 N PHE A 5 -5.948 11.494 -2.615 1.00 0.00 N ATOM 88 CA PHE A 5 -6.440 10.779 -1.403 1.00 0.00 C ATOM 89 C PHE A 5 -7.007 9.426 -1.812 1.00 0.00 C ATOM 90 O PHE A 5 -6.992 8.477 -1.051 1.00 0.00 O ATOM 91 CB PHE A 5 -7.532 11.608 -0.724 1.00 0.00 C ATOM 92 CG PHE A 5 -7.673 11.171 0.714 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.673 11.486 1.642 1.00 0.00 C ATOM 94 CD2 PHE A 5 -8.804 10.454 1.121 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.803 11.082 2.976 1.00 0.00 C ATOM 96 CE2 PHE A 5 -8.934 10.049 2.455 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.934 10.364 3.382 1.00 0.00 C ATOM 0 H PHE A 5 -6.422 12.373 -2.821 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.614 10.634 -0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.281 12.668 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.479 11.481 -1.249 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.801 12.041 1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.577 10.213 0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.031 11.324 3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.806 9.494 2.768 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.035 10.053 4.411 1.00 0.00 H new ATOM 107 N LYS A 6 -7.506 9.325 -3.007 1.00 0.00 N ATOM 108 CA LYS A 6 -8.071 8.029 -3.463 1.00 0.00 C ATOM 109 C LYS A 6 -6.974 6.974 -3.442 1.00 0.00 C ATOM 110 O LYS A 6 -7.208 5.821 -3.139 1.00 0.00 O ATOM 111 CB LYS A 6 -8.625 8.174 -4.880 1.00 0.00 C ATOM 112 CG LYS A 6 -9.823 9.126 -4.864 1.00 0.00 C ATOM 113 CD LYS A 6 -10.902 8.601 -5.813 1.00 0.00 C ATOM 114 CE LYS A 6 -12.275 8.745 -5.154 1.00 0.00 C ATOM 115 NZ LYS A 6 -13.091 7.529 -5.437 1.00 0.00 N ATOM 0 H LYS A 6 -7.548 10.083 -3.688 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.881 7.728 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.852 8.556 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.926 7.200 -5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.222 9.209 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.511 10.125 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.877 9.155 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.711 7.556 -6.055 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.162 8.878 -4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.781 9.633 -5.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.025 7.626 -4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.209 7.422 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.609 6.691 -5.054 1.00 0.00 H new ATOM 129 N LYS A 7 -5.774 7.364 -3.748 1.00 0.00 N ATOM 130 CA LYS A 7 -4.657 6.386 -3.728 1.00 0.00 C ATOM 131 C LYS A 7 -4.388 5.995 -2.284 1.00 0.00 C ATOM 132 O LYS A 7 -4.027 4.875 -1.982 1.00 0.00 O ATOM 133 CB LYS A 7 -3.403 7.009 -4.346 1.00 0.00 C ATOM 134 CG LYS A 7 -2.504 5.904 -4.904 1.00 0.00 C ATOM 135 CD LYS A 7 -1.110 6.470 -5.181 1.00 0.00 C ATOM 136 CE LYS A 7 -1.037 6.958 -6.629 1.00 0.00 C ATOM 137 NZ LYS A 7 0.019 6.199 -7.356 1.00 0.00 N ATOM 0 H LYS A 7 -5.517 8.316 -4.011 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.923 5.503 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.682 7.701 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.864 7.587 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.439 5.080 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.933 5.500 -5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.897 7.292 -4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.354 5.705 -5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.001 6.821 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.815 8.025 -6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.069 6.530 -8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.937 6.351 -6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.211 5.185 -7.343 1.00 0.00 H new ATOM 151 N ILE A 8 -4.595 6.910 -1.388 1.00 0.00 N ATOM 152 CA ILE A 8 -4.392 6.601 0.049 1.00 0.00 C ATOM 153 C ILE A 8 -5.567 5.747 0.501 1.00 0.00 C ATOM 154 O ILE A 8 -5.443 4.870 1.333 1.00 0.00 O ATOM 155 CB ILE A 8 -4.349 7.900 0.856 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.995 8.583 0.648 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.544 7.590 2.342 1.00 0.00 C ATOM 158 CD1 ILE A 8 -1.909 7.813 1.404 1.00 0.00 C ATOM 0 H ILE A 8 -4.897 7.863 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.452 6.072 0.203 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.147 8.562 0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.755 8.621 -0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.038 9.613 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.513 8.517 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.509 7.105 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.749 6.927 2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.946 8.301 1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.147 7.798 2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.860 6.791 1.029 1.00 0.00 H new ATOM 170 N GLU A 9 -6.708 6.008 -0.062 1.00 0.00 N ATOM 171 CA GLU A 9 -7.923 5.225 0.301 1.00 0.00 C ATOM 172 C GLU A 9 -7.757 3.787 -0.182 1.00 0.00 C ATOM 173 O GLU A 9 -8.160 2.846 0.473 1.00 0.00 O ATOM 174 CB GLU A 9 -9.153 5.852 -0.361 1.00 0.00 C ATOM 175 CG GLU A 9 -10.371 4.954 -0.134 1.00 0.00 C ATOM 176 CD GLU A 9 -11.579 5.816 0.236 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.473 6.571 1.189 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.589 5.707 -0.438 1.00 0.00 O ATOM 0 H GLU A 9 -6.856 6.734 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.055 5.233 1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.337 6.843 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.978 5.981 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.584 4.378 -1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.165 4.238 0.661 1.00 0.00 H new ATOM 185 N LYS A 10 -7.164 3.617 -1.325 1.00 0.00 N ATOM 186 CA LYS A 10 -6.963 2.244 -1.870 1.00 0.00 C ATOM 187 C LYS A 10 -5.696 1.637 -1.266 1.00 0.00 C ATOM 188 O LYS A 10 -5.510 0.437 -1.265 1.00 0.00 O ATOM 189 CB LYS A 10 -6.822 2.312 -3.392 1.00 0.00 C ATOM 190 CG LYS A 10 -7.010 0.915 -3.987 1.00 0.00 C ATOM 191 CD LYS A 10 -8.288 0.887 -4.829 1.00 0.00 C ATOM 192 CE LYS A 10 -7.970 1.345 -6.254 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.167 2.013 -6.840 1.00 0.00 N ATOM 0 H LYS A 10 -6.807 4.371 -1.911 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.821 1.623 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.562 2.997 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.840 2.703 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.150 0.652 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.070 0.174 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.705 -0.120 -4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.042 1.537 -4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.124 2.032 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.681 0.491 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.951 2.324 -7.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.963 1.344 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.423 2.838 -6.260 1.00 0.00 H new ATOM 207 N LYS A 11 -4.826 2.458 -0.748 1.00 0.00 N ATOM 208 CA LYS A 11 -3.573 1.928 -0.140 1.00 0.00 C ATOM 209 C LYS A 11 -3.921 1.132 1.113 1.00 0.00 C ATOM 210 O LYS A 11 -3.232 0.203 1.485 1.00 0.00 O ATOM 211 CB LYS A 11 -2.649 3.090 0.231 1.00 0.00 C ATOM 212 CG LYS A 11 -1.448 2.557 1.013 1.00 0.00 C ATOM 213 CD LYS A 11 -1.805 2.459 2.498 1.00 0.00 C ATOM 214 CE LYS A 11 -0.597 2.866 3.343 1.00 0.00 C ATOM 215 NZ LYS A 11 -1.036 3.791 4.425 1.00 0.00 N ATOM 0 H LYS A 11 -4.928 3.472 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.066 1.281 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.311 3.602 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.191 3.822 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.159 1.577 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.591 3.217 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.653 3.106 2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.107 1.441 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.127 1.982 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.151 3.351 2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.215 4.068 5.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.465 4.639 4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.735 3.313 5.028 1.00 0.00 H new ATOM 229 N TRP A 12 -4.990 1.486 1.760 1.00 0.00 N ATOM 230 CA TRP A 12 -5.393 0.748 2.988 1.00 0.00 C ATOM 231 C TRP A 12 -6.087 -0.550 2.588 1.00 0.00 C ATOM 232 O TRP A 12 -5.786 -1.611 3.095 1.00 0.00 O ATOM 233 CB TRP A 12 -6.346 1.610 3.817 1.00 0.00 C ATOM 234 CG TRP A 12 -5.650 2.063 5.059 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.086 3.280 5.233 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.432 1.329 6.299 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.537 3.341 6.501 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.724 2.163 7.197 1.00 0.00 C ATOM 239 CE3 TRP A 12 -5.777 0.035 6.727 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.371 1.727 8.475 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.422 -0.407 8.013 1.00 0.00 C ATOM 242 CH2 TRP A 12 -4.721 0.438 8.885 1.00 0.00 C ATOM 0 H TRP A 12 -5.605 2.255 1.493 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.510 0.520 3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.674 2.472 3.236 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.239 1.040 4.074 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.067 4.074 4.501 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.053 4.157 6.876 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.318 -0.623 6.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.831 2.382 9.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.691 -1.403 8.331 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.452 0.093 9.872 1.00 0.00 H new ATOM 253 N LYS A 13 -7.006 -0.471 1.672 1.00 0.00 N ATOM 254 CA LYS A 13 -7.723 -1.700 1.228 1.00 0.00 C ATOM 255 C LYS A 13 -6.702 -2.706 0.708 1.00 0.00 C ATOM 256 O LYS A 13 -6.894 -3.903 0.786 1.00 0.00 O ATOM 257 CB LYS A 13 -8.711 -1.345 0.114 1.00 0.00 C ATOM 258 CG LYS A 13 -10.092 -1.907 0.457 1.00 0.00 C ATOM 259 CD LYS A 13 -10.636 -1.197 1.699 1.00 0.00 C ATOM 260 CE LYS A 13 -10.565 0.317 1.492 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.412 0.868 2.259 1.00 0.00 N ATOM 0 H LYS A 13 -7.294 0.391 1.209 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.272 -2.131 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.767 -0.263 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.366 -1.754 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.773 -1.767 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.025 -2.980 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.666 -1.502 1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.057 -1.482 2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.453 0.545 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.493 0.784 1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.756 1.563 2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.925 0.095 2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.749 1.331 1.605 1.00 0.00 H new ATOM 275 N VAL A 14 -5.607 -2.225 0.197 1.00 0.00 N ATOM 276 CA VAL A 14 -4.556 -3.146 -0.310 1.00 0.00 C ATOM 277 C VAL A 14 -3.647 -3.532 0.853 1.00 0.00 C ATOM 278 O VAL A 14 -3.127 -4.628 0.918 1.00 0.00 O ATOM 279 CB VAL A 14 -3.737 -2.452 -1.401 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.900 -1.330 -0.785 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.810 -3.474 -2.064 1.00 0.00 C ATOM 0 H VAL A 14 -5.393 -1.232 0.108 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.017 -4.038 -0.735 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.411 -2.029 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.319 -0.839 -1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.559 -0.602 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.225 -1.748 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.225 -2.984 -2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.138 -3.895 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.406 -4.272 -2.507 1.00 0.00 H new ATOM 291 N PHE A 15 -3.459 -2.631 1.774 1.00 0.00 N ATOM 292 CA PHE A 15 -2.590 -2.930 2.947 1.00 0.00 C ATOM 293 C PHE A 15 -3.159 -4.130 3.700 1.00 0.00 C ATOM 294 O PHE A 15 -2.436 -4.959 4.212 1.00 0.00 O ATOM 295 CB PHE A 15 -2.546 -1.712 3.873 1.00 0.00 C ATOM 296 CG PHE A 15 -1.681 -2.017 5.073 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.416 -2.590 4.897 1.00 0.00 C ATOM 298 CD2 PHE A 15 -2.143 -1.723 6.361 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.387 -2.870 6.010 1.00 0.00 C ATOM 300 CE2 PHE A 15 -1.341 -2.003 7.474 1.00 0.00 C ATOM 301 CZ PHE A 15 -0.076 -2.576 7.298 1.00 0.00 C ATOM 0 H PHE A 15 -3.870 -1.698 1.766 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.580 -3.159 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.150 -0.849 3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.554 -1.452 4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.059 -2.816 3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.119 -1.280 6.496 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.363 -3.312 5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.698 -1.777 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.543 -2.791 8.156 1.00 0.00 H new ATOM 311 N LYS A 16 -4.454 -4.228 3.762 1.00 0.00 N ATOM 312 CA LYS A 16 -5.082 -5.375 4.473 1.00 0.00 C ATOM 313 C LYS A 16 -4.840 -6.653 3.672 1.00 0.00 C ATOM 314 O LYS A 16 -4.821 -7.744 4.207 1.00 0.00 O ATOM 315 CB LYS A 16 -6.588 -5.135 4.608 1.00 0.00 C ATOM 316 CG LYS A 16 -6.865 -4.327 5.877 1.00 0.00 C ATOM 317 CD LYS A 16 -6.798 -5.252 7.094 1.00 0.00 C ATOM 318 CE LYS A 16 -8.110 -5.164 7.876 1.00 0.00 C ATOM 319 NZ LYS A 16 -7.960 -4.188 8.991 1.00 0.00 N ATOM 0 H LYS A 16 -5.108 -3.562 3.350 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.644 -5.474 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.961 -4.600 3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.117 -6.087 4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.135 -3.524 5.976 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.847 -3.859 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.621 -6.279 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.962 -4.969 7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.920 -4.855 7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.377 -6.144 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.852 -4.128 9.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.199 -4.501 9.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.725 -3.252 8.604 1.00 0.00 H new ATOM 333 N LYS A 17 -4.652 -6.522 2.391 1.00 0.00 N ATOM 334 CA LYS A 17 -4.407 -7.721 1.542 1.00 0.00 C ATOM 335 C LYS A 17 -3.025 -8.294 1.852 1.00 0.00 C ATOM 336 O LYS A 17 -2.819 -9.491 1.840 1.00 0.00 O ATOM 337 CB LYS A 17 -4.477 -7.330 0.065 1.00 0.00 C ATOM 338 CG LYS A 17 -3.952 -8.483 -0.793 1.00 0.00 C ATOM 339 CD LYS A 17 -3.968 -8.075 -2.268 1.00 0.00 C ATOM 340 CE LYS A 17 -5.415 -7.963 -2.752 1.00 0.00 C ATOM 341 NZ LYS A 17 -6.146 -9.221 -2.434 1.00 0.00 N ATOM 0 H LYS A 17 -4.657 -5.633 1.892 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.168 -8.472 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.505 -7.095 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.886 -6.432 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.938 -8.744 -0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.568 -9.370 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.455 -7.122 -2.398 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.430 -8.811 -2.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.905 -7.115 -2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.437 -7.779 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.867 -9.397 -3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.476 -10.016 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.606 -9.130 -1.506 1.00 0.00 H new ATOM 355 N ILE A 18 -2.078 -7.446 2.128 1.00 0.00 N ATOM 356 CA ILE A 18 -0.705 -7.937 2.436 1.00 0.00 C ATOM 357 C ILE A 18 -0.686 -8.560 3.827 1.00 0.00 C ATOM 358 O ILE A 18 0.114 -9.424 4.118 1.00 0.00 O ATOM 359 CB ILE A 18 0.292 -6.776 2.368 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.716 -7.333 2.309 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.145 -5.892 3.608 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.553 -6.494 1.341 1.00 0.00 C ATOM 0 H ILE A 18 -2.193 -6.433 2.154 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.419 -8.690 1.702 1.00 0.00 H new ATOM 0 HB ILE A 18 0.091 -6.182 1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.165 -7.318 3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.698 -8.373 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.857 -5.068 3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.869 -5.494 3.653 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.342 -6.484 4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.567 -6.891 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.107 -6.532 0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.582 -5.461 1.686 1.00 0.00 H new ATOM 374 N GLU A 19 -1.563 -8.140 4.689 1.00 0.00 N ATOM 375 CA GLU A 19 -1.588 -8.729 6.053 1.00 0.00 C ATOM 376 C GLU A 19 -1.692 -10.244 5.924 1.00 0.00 C ATOM 377 O GLU A 19 -1.025 -10.990 6.612 1.00 0.00 O ATOM 378 CB GLU A 19 -2.790 -8.191 6.831 1.00 0.00 C ATOM 379 CG GLU A 19 -2.375 -7.909 8.276 1.00 0.00 C ATOM 380 CD GLU A 19 -3.499 -8.333 9.224 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.982 -9.444 9.078 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.857 -7.541 10.079 1.00 0.00 O ATOM 0 H GLU A 19 -2.261 -7.418 4.511 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.678 -8.462 6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.161 -7.279 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.605 -8.915 6.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.460 -8.451 8.515 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.159 -6.848 8.403 1.00 0.00 H new ATOM 389 N LYS A 20 -2.518 -10.699 5.029 1.00 0.00 N ATOM 390 CA LYS A 20 -2.673 -12.165 4.829 1.00 0.00 C ATOM 391 C LYS A 20 -1.419 -12.710 4.149 1.00 0.00 C ATOM 392 O LYS A 20 -1.098 -13.878 4.250 1.00 0.00 O ATOM 393 CB LYS A 20 -3.893 -12.436 3.947 1.00 0.00 C ATOM 394 CG LYS A 20 -5.073 -12.860 4.822 1.00 0.00 C ATOM 395 CD LYS A 20 -6.195 -11.826 4.702 1.00 0.00 C ATOM 396 CE LYS A 20 -6.484 -11.223 6.078 1.00 0.00 C ATOM 397 NZ LYS A 20 -6.690 -12.319 7.067 1.00 0.00 N ATOM 0 H LYS A 20 -3.096 -10.116 4.423 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.812 -12.655 5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.150 -11.542 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.665 -13.218 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.434 -13.841 4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.756 -12.949 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.907 -11.041 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.094 -12.295 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.655 -10.588 6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.370 -10.590 6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.469 -12.066 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.926 -13.199 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.819 -12.458 7.618 1.00 0.00 H new ATOM 411 N ALA A 21 -0.705 -11.865 3.463 1.00 0.00 N ATOM 412 CA ALA A 21 0.536 -12.320 2.777 1.00 0.00 C ATOM 413 C ALA A 21 1.745 -11.994 3.656 1.00 0.00 C ATOM 414 O ALA A 21 2.857 -12.390 3.369 1.00 0.00 O ATOM 415 CB ALA A 21 0.670 -11.598 1.435 1.00 0.00 C ATOM 0 H ALA A 21 -0.927 -10.876 3.347 1.00 0.00 H new ATOM 0 HA ALA A 21 0.488 -13.395 2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.578 -11.930 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.194 -11.826 0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.722 -10.522 1.604 1.00 0.00 H new ATOM 421 N GLY A 22 1.537 -11.273 4.725 1.00 0.00 N ATOM 422 CA GLY A 22 2.676 -10.923 5.619 1.00 0.00 C ATOM 423 C GLY A 22 3.249 -9.561 5.204 1.00 0.00 C ATOM 424 O GLY A 22 3.798 -9.429 4.128 1.00 0.00 O ATOM 0 H GLY A 22 0.629 -10.912 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.342 -10.889 6.656 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.449 -11.689 5.558 1.00 0.00 H new ATOM 428 N PRO A 23 3.105 -8.585 6.068 1.00 0.00 N ATOM 429 CA PRO A 23 3.603 -7.223 5.808 1.00 0.00 C ATOM 430 C PRO A 23 5.117 -7.158 6.027 1.00 0.00 C ATOM 431 O PRO A 23 5.757 -6.172 5.718 1.00 0.00 O ATOM 432 CB PRO A 23 2.864 -6.366 6.840 1.00 0.00 C ATOM 433 CG PRO A 23 2.437 -7.325 7.976 1.00 0.00 C ATOM 434 CD PRO A 23 2.439 -8.744 7.377 1.00 0.00 C ATOM 0 HA PRO A 23 3.430 -6.891 4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.509 -5.574 7.221 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.996 -5.882 6.393 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.126 -7.259 8.818 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.448 -7.064 8.352 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.978 -9.445 8.015 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.426 -9.130 7.264 1.00 0.00 H new ATOM 442 N LYS A 24 5.693 -8.200 6.560 1.00 0.00 N ATOM 443 CA LYS A 24 7.163 -8.199 6.798 1.00 0.00 C ATOM 444 C LYS A 24 7.896 -8.120 5.459 1.00 0.00 C ATOM 445 O LYS A 24 9.090 -7.901 5.405 1.00 0.00 O ATOM 446 CB LYS A 24 7.563 -9.485 7.523 1.00 0.00 C ATOM 447 CG LYS A 24 8.516 -9.148 8.672 1.00 0.00 C ATOM 448 CD LYS A 24 8.237 -10.073 9.858 1.00 0.00 C ATOM 449 CE LYS A 24 9.460 -10.953 10.118 1.00 0.00 C ATOM 450 NZ LYS A 24 10.108 -10.539 11.395 1.00 0.00 N ATOM 0 H LYS A 24 5.208 -9.052 6.841 1.00 0.00 H new ATOM 0 HA LYS A 24 7.431 -7.338 7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.676 -9.989 7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.044 -10.173 6.827 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.550 -9.261 8.345 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.388 -8.108 8.971 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.004 -9.484 10.745 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.366 -10.695 9.651 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.163 -12.000 10.171 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.167 -10.864 9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.940 -11.137 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.405 -9.545 11.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.432 -10.646 12.178 1.00 0.00 H new ATOM 464 N TRP A 25 7.191 -8.296 4.375 1.00 0.00 N ATOM 465 CA TRP A 25 7.848 -8.232 3.041 1.00 0.00 C ATOM 466 C TRP A 25 8.328 -6.803 2.778 1.00 0.00 C ATOM 467 O TRP A 25 9.082 -6.550 1.861 1.00 0.00 O ATOM 468 CB TRP A 25 6.849 -8.643 1.958 1.00 0.00 C ATOM 469 CG TRP A 25 7.497 -8.534 0.616 1.00 0.00 C ATOM 470 CD1 TRP A 25 8.156 -9.534 -0.012 1.00 0.00 C ATOM 471 CD2 TRP A 25 7.560 -7.381 -0.272 1.00 0.00 C ATOM 472 NE1 TRP A 25 8.620 -9.069 -1.230 1.00 0.00 N ATOM 473 CE2 TRP A 25 8.278 -7.747 -1.435 1.00 0.00 C ATOM 474 CE3 TRP A 25 7.070 -6.066 -0.182 1.00 0.00 C ATOM 475 CZ2 TRP A 25 8.501 -6.841 -2.473 1.00 0.00 C ATOM 476 CZ3 TRP A 25 7.292 -5.151 -1.225 1.00 0.00 C ATOM 477 CH2 TRP A 25 8.007 -5.537 -2.367 1.00 0.00 C ATOM 0 H TRP A 25 6.188 -8.481 4.357 1.00 0.00 H new ATOM 0 HA TRP A 25 8.700 -8.911 3.023 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.511 -9.665 2.129 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.967 -8.004 2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.297 -10.533 0.374 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.149 -9.633 -1.895 1.00 0.00 H new ATOM 0 HE3 TRP A 25 6.520 -5.757 0.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.051 -7.145 -3.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.909 -4.144 -1.146 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.176 -4.828 -3.164 1.00 0.00 H new ATOM 488 N LYS A 26 7.898 -5.866 3.579 1.00 0.00 N ATOM 489 CA LYS A 26 8.334 -4.456 3.374 1.00 0.00 C ATOM 490 C LYS A 26 9.429 -4.111 4.383 1.00 0.00 C ATOM 491 O LYS A 26 10.252 -3.248 4.155 1.00 0.00 O ATOM 492 CB LYS A 26 7.142 -3.517 3.570 1.00 0.00 C ATOM 493 CG LYS A 26 7.121 -2.478 2.448 1.00 0.00 C ATOM 494 CD LYS A 26 6.554 -1.160 2.981 1.00 0.00 C ATOM 495 CE LYS A 26 7.138 0.006 2.181 1.00 0.00 C ATOM 496 NZ LYS A 26 6.127 0.492 1.199 1.00 0.00 N ATOM 0 H LYS A 26 7.265 -6.016 4.365 1.00 0.00 H new ATOM 0 HA LYS A 26 8.722 -4.339 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.213 -4.087 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.212 -3.021 4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.129 -2.323 2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.514 -2.837 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.467 -1.161 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.797 -1.048 4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.425 0.814 2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.042 -0.312 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.524 1.285 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.874 -0.280 0.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.277 0.811 1.705 1.00 0.00 H new ATOM 510 N VAL A 27 9.442 -4.784 5.498 1.00 0.00 N ATOM 511 CA VAL A 27 10.483 -4.504 6.527 1.00 0.00 C ATOM 512 C VAL A 27 11.789 -5.189 6.128 1.00 0.00 C ATOM 513 O VAL A 27 12.869 -4.704 6.402 1.00 0.00 O ATOM 514 CB VAL A 27 10.018 -5.036 7.883 1.00 0.00 C ATOM 515 CG1 VAL A 27 10.831 -4.375 8.997 1.00 0.00 C ATOM 516 CG2 VAL A 27 8.535 -4.713 8.076 1.00 0.00 C ATOM 0 H VAL A 27 8.776 -5.517 5.743 1.00 0.00 H new ATOM 0 HA VAL A 27 10.645 -3.428 6.598 1.00 0.00 H new ATOM 0 HB VAL A 27 10.163 -6.116 7.918 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.499 -4.754 9.964 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.888 -4.604 8.861 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.686 -3.295 8.962 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.203 -5.092 9.043 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.390 -3.633 8.040 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.954 -5.183 7.283 1.00 0.00 H new ATOM 526 N PHE A 28 11.694 -6.313 5.483 1.00 0.00 N ATOM 527 CA PHE A 28 12.923 -7.043 5.061 1.00 0.00 C ATOM 528 C PHE A 28 13.551 -6.329 3.865 1.00 0.00 C ATOM 529 O PHE A 28 14.745 -6.395 3.644 1.00 0.00 O ATOM 530 CB PHE A 28 12.556 -8.475 4.666 1.00 0.00 C ATOM 531 CG PHE A 28 13.571 -9.435 5.242 1.00 0.00 C ATOM 532 CD1 PHE A 28 14.752 -9.710 4.542 1.00 0.00 C ATOM 533 CD2 PHE A 28 13.328 -10.053 6.475 1.00 0.00 C ATOM 534 CE1 PHE A 28 15.690 -10.602 5.075 1.00 0.00 C ATOM 535 CE2 PHE A 28 14.267 -10.945 7.008 1.00 0.00 C ATOM 536 CZ PHE A 28 15.448 -11.219 6.307 1.00 0.00 C ATOM 0 H PHE A 28 10.815 -6.763 5.227 1.00 0.00 H new ATOM 0 HA PHE A 28 13.635 -7.066 5.886 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.559 -8.720 5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 28 12.528 -8.568 3.580 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.939 -9.234 3.591 1.00 0.00 H new ATOM 0 HD2 PHE A 28 12.417 -9.842 7.015 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.601 -10.814 4.535 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.080 -11.421 7.959 1.00 0.00 H new ATOM 0 HZ PHE A 28 16.172 -11.907 6.718 1.00 0.00 H new ATOM 546 N LYS A 29 12.756 -5.650 3.091 1.00 0.00 N ATOM 547 CA LYS A 29 13.301 -4.931 1.905 1.00 0.00 C ATOM 548 C LYS A 29 14.182 -3.770 2.368 1.00 0.00 C ATOM 549 O LYS A 29 15.067 -3.329 1.662 1.00 0.00 O ATOM 550 CB LYS A 29 12.145 -4.391 1.058 1.00 0.00 C ATOM 551 CG LYS A 29 11.738 -5.442 0.022 1.00 0.00 C ATOM 552 CD LYS A 29 12.438 -5.146 -1.305 1.00 0.00 C ATOM 553 CE LYS A 29 12.567 -6.438 -2.114 1.00 0.00 C ATOM 554 NZ LYS A 29 13.802 -6.382 -2.946 1.00 0.00 N ATOM 0 H LYS A 29 11.749 -5.560 3.227 1.00 0.00 H new ATOM 0 HA LYS A 29 13.897 -5.620 1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.296 -4.146 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.445 -3.470 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 29 12.007 -6.438 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.657 -5.434 -0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.871 -4.406 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.424 -4.720 -1.121 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.606 -7.297 -1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.692 -6.570 -2.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.890 -7.260 -3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.747 -5.571 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.632 -6.276 -2.329 1.00 0.00 H new ATOM 568 N LYS A 30 13.948 -3.276 3.550 1.00 0.00 N ATOM 569 CA LYS A 30 14.773 -2.145 4.060 1.00 0.00 C ATOM 570 C LYS A 30 16.235 -2.582 4.134 1.00 0.00 C ATOM 571 O LYS A 30 17.142 -1.789 3.979 1.00 0.00 O ATOM 572 CB LYS A 30 14.289 -1.742 5.455 1.00 0.00 C ATOM 573 CG LYS A 30 12.893 -1.126 5.354 1.00 0.00 C ATOM 574 CD LYS A 30 12.979 0.215 4.621 1.00 0.00 C ATOM 575 CE LYS A 30 11.976 1.196 5.232 1.00 0.00 C ATOM 576 NZ LYS A 30 12.697 2.404 5.720 1.00 0.00 N ATOM 0 H LYS A 30 13.222 -3.606 4.186 1.00 0.00 H new ATOM 0 HA LYS A 30 14.678 -1.293 3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.267 -2.613 6.109 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.982 -1.027 5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.223 -1.801 4.821 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.474 -0.982 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.989 0.618 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.768 0.076 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.230 1.480 4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.442 0.721 6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.016 3.071 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.392 2.125 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.187 2.861 4.925 1.00 0.00 H new ATOM 590 N ILE A 31 16.464 -3.840 4.371 1.00 0.00 N ATOM 591 CA ILE A 31 17.863 -4.343 4.457 1.00 0.00 C ATOM 592 C ILE A 31 18.531 -4.225 3.089 1.00 0.00 C ATOM 593 O ILE A 31 19.701 -3.920 2.978 1.00 0.00 O ATOM 594 CB ILE A 31 17.847 -5.809 4.892 1.00 0.00 C ATOM 595 CG1 ILE A 31 17.448 -5.896 6.366 1.00 0.00 C ATOM 596 CG2 ILE A 31 19.240 -6.413 4.704 1.00 0.00 C ATOM 597 CD1 ILE A 31 17.474 -7.357 6.819 1.00 0.00 C ATOM 0 H ILE A 31 15.741 -4.546 4.510 1.00 0.00 H new ATOM 0 HA ILE A 31 18.420 -3.752 5.184 1.00 0.00 H new ATOM 0 HB ILE A 31 17.128 -6.361 4.286 1.00 0.00 H new ATOM 0 HG12 ILE A 31 18.132 -5.304 6.974 1.00 0.00 H new ATOM 0 HG13 ILE A 31 16.451 -5.478 6.509 1.00 0.00 H new ATOM 0 HG21 ILE A 31 19.228 -7.458 5.014 1.00 0.00 H new ATOM 0 HG22 ILE A 31 19.526 -6.349 3.654 1.00 0.00 H new ATOM 0 HG23 ILE A 31 19.960 -5.863 5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 31 17.189 -7.417 7.869 1.00 0.00 H new ATOM 0 HD12 ILE A 31 16.772 -7.936 6.219 1.00 0.00 H new ATOM 0 HD13 ILE A 31 18.479 -7.760 6.692 1.00 0.00 H new ATOM 609 N GLU A 32 17.788 -4.462 2.051 1.00 0.00 N ATOM 610 CA GLU A 32 18.365 -4.366 0.680 1.00 0.00 C ATOM 611 C GLU A 32 18.689 -2.906 0.368 1.00 0.00 C ATOM 612 O GLU A 32 19.583 -2.606 -0.399 1.00 0.00 O ATOM 613 CB GLU A 32 17.354 -4.897 -0.338 1.00 0.00 C ATOM 614 CG GLU A 32 17.979 -4.888 -1.734 1.00 0.00 C ATOM 615 CD GLU A 32 16.901 -4.579 -2.774 1.00 0.00 C ATOM 616 OE1 GLU A 32 16.167 -3.626 -2.573 1.00 0.00 O ATOM 617 OE2 GLU A 32 16.827 -5.302 -3.754 1.00 0.00 O ATOM 0 H GLU A 32 16.802 -4.719 2.089 1.00 0.00 H new ATOM 0 HA GLU A 32 19.277 -4.960 0.625 1.00 0.00 H new ATOM 0 HB2 GLU A 32 17.051 -5.909 -0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.454 -4.282 -0.327 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.772 -4.142 -1.784 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.437 -5.854 -1.945 1.00 0.00 H new ATOM 624 N LYS A 33 17.967 -1.998 0.958 1.00 0.00 N ATOM 625 CA LYS A 33 18.225 -0.553 0.703 1.00 0.00 C ATOM 626 C LYS A 33 19.551 -0.149 1.352 1.00 0.00 C ATOM 627 O LYS A 33 20.033 0.949 1.153 1.00 0.00 O ATOM 628 CB LYS A 33 17.089 0.280 1.300 1.00 0.00 C ATOM 629 CG LYS A 33 16.686 1.377 0.314 1.00 0.00 C ATOM 630 CD LYS A 33 17.118 2.740 0.858 1.00 0.00 C ATOM 631 CE LYS A 33 16.041 3.277 1.803 1.00 0.00 C ATOM 632 NZ LYS A 33 15.909 4.750 1.617 1.00 0.00 N ATOM 0 H LYS A 33 17.206 -2.193 1.609 1.00 0.00 H new ATOM 0 HA LYS A 33 18.279 -0.377 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.233 -0.358 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.407 0.724 2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.151 1.197 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.607 1.362 0.158 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.067 2.648 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.276 3.438 0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.088 2.787 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.303 3.052 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.177 5.117 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.818 5.210 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.640 4.953 0.633 1.00 0.00 H new HETATM 646 N NH2 A 34 20.166 -0.995 2.131 1.00 0.00 N TER 649 NH2 A 34