USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 442 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 Set 1.1: A 32 CYS SG : rot 139:sc= -0.613 USER MOD Set 1.2: A 35 CYS SG : rot 53:sc= 0.085 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0201 X(o=-1.3,f=-1.5) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -0.78 K(o=-1.3,f=-4.5) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 41 THR OG1 : rot 180:sc= 0.00637 USER MOD Set 3.2: A 44 ASN : amide:sc= 0 X(o=0.0064,f=-0.073) USER MOD Set 4.1: A 31 HIS : no HD1:sc= -4.38! C(o=-7.1!,f=-9.4!) USER MOD Set 4.2: A 38 SER OG : rot -174:sc= -2.69! USER MOD Set 5.1: A 4 CYS SG : rot 133:sc= -0.77! USER MOD Set 5.2: A 7 CYS SG : rot 117:sc= 0.417 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -3.07! C(o=-3.4!,f=-3.6!) USER MOD Set 5.4: A 24 HIS : no HE2:sc= -0.0258 K(o=-3.4,f=-5.4) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.118) USER MOD Single : A 15 SER OG : rot 180:sc= -0.431 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 78:sc= 0.166 USER MOD Single : A 25 THR OG1 : rot -93:sc= -0.0432! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.571 X(o=-0.57,f=-0.64) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.479 (180deg=-1.62!) USER MOD Single : A 42 LYS NZ :NH3+ 157:sc= -0.0431 (180deg=-0.374) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 148:sc= -0.123 (180deg=-0.939) USER MOD Single : A 51 SER OG : rot -85:sc= 0.693 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -72:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.197 -2.320 -9.779 1.00 0.00 N ATOM 26 CA TYR A 2 -12.270 -1.708 -8.955 1.00 0.00 C ATOM 27 C TYR A 2 -13.590 -2.452 -9.136 1.00 0.00 C ATOM 28 O TYR A 2 -14.545 -1.903 -9.655 1.00 0.00 O ATOM 29 CB TYR A 2 -12.464 -0.256 -9.407 1.00 0.00 C ATOM 30 CG TYR A 2 -11.168 0.525 -9.184 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.853 1.011 -7.933 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.302 0.763 -10.232 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.690 1.726 -7.731 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.138 1.478 -10.030 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.824 1.964 -8.777 1.00 0.00 C ATOM 36 OH TYR A 2 -7.661 2.678 -8.575 1.00 0.00 O ATOM 0 HA TYR A 2 -11.979 -1.759 -7.906 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.743 -0.226 -10.460 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.279 0.204 -8.848 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.522 0.831 -7.104 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.536 0.387 -11.217 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.456 2.102 -6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.469 1.658 -10.858 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.170 2.750 -9.420 1.00 0.00 H new ATOM 46 N ILE A 3 -13.615 -3.689 -8.704 1.00 0.00 N ATOM 47 CA ILE A 3 -14.858 -4.500 -8.835 1.00 0.00 C ATOM 48 C ILE A 3 -15.255 -5.089 -7.483 1.00 0.00 C ATOM 49 O ILE A 3 -14.574 -5.948 -6.961 1.00 0.00 O ATOM 50 CB ILE A 3 -14.580 -5.648 -9.810 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.383 -5.088 -11.216 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.797 -6.592 -9.816 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.161 -5.755 -11.853 1.00 0.00 C ATOM 0 H ILE A 3 -12.828 -4.169 -8.267 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.668 -3.867 -9.196 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.682 -6.184 -9.503 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.270 -5.272 -11.822 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.243 -4.008 -11.175 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.615 -7.416 -10.506 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.956 -6.987 -8.813 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.683 -6.042 -10.133 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.014 -5.360 -12.858 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.278 -5.549 -11.249 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.321 -6.832 -11.906 1.00 0.00 H new ATOM 65 N CYS A 4 -16.352 -4.624 -6.936 1.00 0.00 N ATOM 66 CA CYS A 4 -16.780 -5.164 -5.622 1.00 0.00 C ATOM 67 C CYS A 4 -16.834 -6.681 -5.648 1.00 0.00 C ATOM 68 O CYS A 4 -17.461 -7.269 -6.501 1.00 0.00 O ATOM 69 CB CYS A 4 -18.176 -4.653 -5.280 1.00 0.00 C ATOM 70 SG CYS A 4 -19.057 -5.565 -3.996 1.00 0.00 S ATOM 0 H CYS A 4 -16.955 -3.907 -7.339 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.054 -4.835 -4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.094 -3.612 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.779 -4.667 -6.188 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.569 -4.728 -3.143 1.00 0.00 H new ATOM 75 N GLU A 5 -16.199 -7.280 -4.691 1.00 0.00 N ATOM 76 CA GLU A 5 -16.192 -8.758 -4.630 1.00 0.00 C ATOM 77 C GLU A 5 -17.573 -9.318 -4.289 1.00 0.00 C ATOM 78 O GLU A 5 -17.814 -10.497 -4.456 1.00 0.00 O ATOM 79 CB GLU A 5 -15.207 -9.188 -3.535 1.00 0.00 C ATOM 80 CG GLU A 5 -13.799 -8.722 -3.913 1.00 0.00 C ATOM 81 CD GLU A 5 -12.776 -9.427 -3.020 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.636 -8.976 -1.895 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.191 -10.378 -3.514 1.00 0.00 O ATOM 0 H GLU A 5 -15.684 -6.810 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.902 -9.143 -5.608 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.500 -8.759 -2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.225 -10.272 -3.418 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.599 -8.945 -4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.717 -7.641 -3.796 1.00 0.00 H new ATOM 90 N GLU A 6 -18.453 -8.466 -3.823 1.00 0.00 N ATOM 91 CA GLU A 6 -19.811 -8.940 -3.470 1.00 0.00 C ATOM 92 C GLU A 6 -20.823 -8.629 -4.570 1.00 0.00 C ATOM 93 O GLU A 6 -21.249 -9.512 -5.290 1.00 0.00 O ATOM 94 CB GLU A 6 -20.254 -8.233 -2.180 1.00 0.00 C ATOM 95 CG GLU A 6 -21.516 -8.914 -1.648 1.00 0.00 C ATOM 96 CD GLU A 6 -21.906 -8.283 -0.309 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.987 -7.973 0.431 1.00 0.00 O ATOM 98 OE2 GLU A 6 -23.100 -8.146 -0.104 1.00 0.00 O ATOM 0 H GLU A 6 -18.284 -7.471 -3.675 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.773 -10.021 -3.339 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.460 -8.277 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.449 -7.179 -2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.330 -8.807 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.341 -9.982 -1.522 1.00 0.00 H new ATOM 105 N CYS A 7 -21.190 -7.381 -4.682 1.00 0.00 N ATOM 106 CA CYS A 7 -22.177 -7.006 -5.730 1.00 0.00 C ATOM 107 C CYS A 7 -21.578 -7.092 -7.131 1.00 0.00 C ATOM 108 O CYS A 7 -22.262 -7.436 -8.075 1.00 0.00 O ATOM 109 CB CYS A 7 -22.627 -5.557 -5.507 1.00 0.00 C ATOM 110 SG CYS A 7 -22.784 -4.978 -3.821 1.00 0.00 S ATOM 0 H CYS A 7 -20.853 -6.614 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.012 -7.703 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.920 -4.905 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.593 -5.428 -5.996 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.940 -4.011 -3.614 1.00 0.00 H new ATOM 115 N GLY A 8 -20.313 -6.780 -7.248 1.00 0.00 N ATOM 116 CA GLY A 8 -19.676 -6.843 -8.592 1.00 0.00 C ATOM 117 C GLY A 8 -19.738 -5.467 -9.264 1.00 0.00 C ATOM 118 O GLY A 8 -19.466 -5.336 -10.440 1.00 0.00 O ATOM 0 H GLY A 8 -19.704 -6.489 -6.483 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.639 -7.165 -8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.184 -7.583 -9.211 1.00 0.00 H new ATOM 122 N ILE A 9 -20.099 -4.466 -8.497 1.00 0.00 N ATOM 123 CA ILE A 9 -20.183 -3.104 -9.075 1.00 0.00 C ATOM 124 C ILE A 9 -18.891 -2.747 -9.799 1.00 0.00 C ATOM 125 O ILE A 9 -17.816 -3.018 -9.309 1.00 0.00 O ATOM 126 CB ILE A 9 -20.428 -2.100 -7.937 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.047 -0.828 -8.499 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.086 -1.733 -7.276 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.571 -0.970 -8.503 1.00 0.00 C ATOM 0 H ILE A 9 -20.335 -4.539 -7.507 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.001 -3.069 -9.794 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.098 -2.552 -7.206 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.751 0.031 -7.897 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.684 -0.649 -9.511 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.260 -1.021 -6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.621 -2.632 -6.872 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.425 -1.285 -8.018 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.020 -0.062 -8.905 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.856 -1.820 -9.123 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.924 -1.130 -7.484 1.00 0.00 H new ATOM 141 N ARG A 10 -19.023 -2.152 -10.959 1.00 0.00 N ATOM 142 CA ARG A 10 -17.811 -1.770 -11.732 1.00 0.00 C ATOM 143 C ARG A 10 -17.636 -0.257 -11.776 1.00 0.00 C ATOM 144 O ARG A 10 -18.402 0.438 -12.415 1.00 0.00 O ATOM 145 CB ARG A 10 -17.984 -2.288 -13.167 1.00 0.00 C ATOM 146 CG ARG A 10 -16.653 -2.176 -13.923 1.00 0.00 C ATOM 147 CD ARG A 10 -16.662 -3.158 -15.094 1.00 0.00 C ATOM 148 NE ARG A 10 -17.858 -2.891 -15.941 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.175 -3.733 -16.886 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.378 -3.858 -17.911 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.277 -4.422 -16.773 1.00 0.00 N ATOM 0 H ARG A 10 -19.913 -1.917 -11.398 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.932 -2.201 -11.252 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.318 -3.325 -13.151 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.754 -1.713 -13.681 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.511 -1.158 -14.286 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.821 -2.395 -13.254 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.751 -3.050 -15.683 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.683 -4.184 -14.725 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.424 -2.057 -15.784 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.524 -3.303 -17.964 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.609 -4.511 -18.660 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.875 -4.298 -15.956 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.541 -5.085 -17.502 1.00 0.00 H new ATOM 178 N LYS A 12 -14.639 2.322 -12.605 1.00 0.00 N ATOM 179 CA LYS A 12 -13.241 2.610 -12.998 1.00 0.00 C ATOM 180 C LYS A 12 -12.631 3.725 -12.147 1.00 0.00 C ATOM 181 O LYS A 12 -11.492 4.100 -12.354 1.00 0.00 O ATOM 182 CB LYS A 12 -13.239 3.052 -14.469 1.00 0.00 C ATOM 183 CG LYS A 12 -13.692 1.876 -15.345 1.00 0.00 C ATOM 184 CD LYS A 12 -12.527 1.418 -16.230 1.00 0.00 C ATOM 185 CE LYS A 12 -12.896 0.089 -16.896 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.196 -1.042 -16.223 1.00 0.00 N ATOM 0 HA LYS A 12 -12.645 1.710 -12.849 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.906 3.903 -14.607 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.241 3.378 -14.763 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.032 1.052 -14.718 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.537 2.175 -15.965 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.312 2.171 -16.988 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.624 1.301 -15.631 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.974 -0.062 -16.848 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.625 0.116 -17.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.456 -1.936 -16.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.168 -0.904 -16.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.475 -1.076 -15.222 1.00 0.00 H new ATOM 200 N LYS A 13 -13.397 4.235 -11.204 1.00 0.00 N ATOM 201 CA LYS A 13 -12.873 5.327 -10.332 1.00 0.00 C ATOM 202 C LYS A 13 -12.797 4.866 -8.848 1.00 0.00 C ATOM 203 O LYS A 13 -13.695 4.195 -8.379 1.00 0.00 O ATOM 204 CB LYS A 13 -13.860 6.502 -10.411 1.00 0.00 C ATOM 205 CG LYS A 13 -13.758 7.158 -11.788 1.00 0.00 C ATOM 206 CD LYS A 13 -14.615 8.426 -11.798 1.00 0.00 C ATOM 207 CE LYS A 13 -14.805 8.891 -13.244 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.495 9.255 -13.852 1.00 0.00 N ATOM 0 H LYS A 13 -14.354 3.941 -11.007 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.874 5.605 -10.668 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.877 6.150 -10.238 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.638 7.231 -9.631 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.720 7.403 -12.013 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.097 6.468 -12.560 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.583 8.230 -11.336 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.135 9.209 -11.211 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.276 8.100 -13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.476 9.750 -13.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.655 9.725 -14.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.984 9.900 -13.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.930 8.395 -14.000 1.00 0.00 H new ATOM 222 N PRO A 14 -11.725 5.231 -8.124 1.00 0.00 N ATOM 223 CA PRO A 14 -11.592 4.832 -6.717 1.00 0.00 C ATOM 224 C PRO A 14 -12.705 5.433 -5.867 1.00 0.00 C ATOM 225 O PRO A 14 -13.543 4.722 -5.361 1.00 0.00 O ATOM 226 CB PRO A 14 -10.240 5.414 -6.260 1.00 0.00 C ATOM 227 CG PRO A 14 -9.684 6.271 -7.430 1.00 0.00 C ATOM 228 CD PRO A 14 -10.595 6.034 -8.642 1.00 0.00 C ATOM 0 HA PRO A 14 -11.650 3.749 -6.609 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.367 6.023 -5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.544 4.614 -6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.670 7.327 -7.160 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.657 5.987 -7.660 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.942 6.977 -9.064 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.066 5.505 -9.435 1.00 0.00 H new ATOM 236 N SER A 15 -12.677 6.741 -5.725 1.00 0.00 N ATOM 237 CA SER A 15 -13.723 7.426 -4.911 1.00 0.00 C ATOM 238 C SER A 15 -15.067 6.724 -5.043 1.00 0.00 C ATOM 239 O SER A 15 -15.791 6.572 -4.077 1.00 0.00 O ATOM 240 CB SER A 15 -13.864 8.867 -5.423 1.00 0.00 C ATOM 241 OG SER A 15 -14.435 8.724 -6.714 1.00 0.00 O ATOM 0 H SER A 15 -11.976 7.356 -6.138 1.00 0.00 H new ATOM 0 HA SER A 15 -13.426 7.407 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.502 9.461 -4.769 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.898 9.370 -5.468 1.00 0.00 H new ATOM 0 HG SER A 15 -14.562 9.609 -7.116 1.00 0.00 H new ATOM 247 N MET A 16 -15.373 6.299 -6.237 1.00 0.00 N ATOM 248 CA MET A 16 -16.661 5.605 -6.446 1.00 0.00 C ATOM 249 C MET A 16 -16.620 4.218 -5.813 1.00 0.00 C ATOM 250 O MET A 16 -17.497 3.859 -5.052 1.00 0.00 O ATOM 251 CB MET A 16 -16.899 5.466 -7.952 1.00 0.00 C ATOM 252 CG MET A 16 -17.377 6.810 -8.507 1.00 0.00 C ATOM 253 SD MET A 16 -18.950 7.452 -7.886 1.00 0.00 S ATOM 254 CE MET A 16 -19.977 6.917 -9.278 1.00 0.00 C ATOM 0 H MET A 16 -14.789 6.404 -7.067 1.00 0.00 H new ATOM 0 HA MET A 16 -17.464 6.179 -5.984 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.981 5.158 -8.451 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.642 4.693 -8.146 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.606 7.553 -8.303 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.454 6.719 -9.591 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.011 7.215 -9.103 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.616 7.381 -10.196 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.923 5.833 -9.374 1.00 0.00 H new ATOM 264 N LEU A 17 -15.601 3.455 -6.134 1.00 0.00 N ATOM 265 CA LEU A 17 -15.510 2.099 -5.546 1.00 0.00 C ATOM 266 C LEU A 17 -15.188 2.226 -4.063 1.00 0.00 C ATOM 267 O LEU A 17 -15.934 1.766 -3.224 1.00 0.00 O ATOM 268 CB LEU A 17 -14.374 1.326 -6.246 1.00 0.00 C ATOM 269 CG LEU A 17 -14.550 -0.210 -6.058 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.610 -0.563 -4.563 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.836 -0.700 -6.761 1.00 0.00 C ATOM 0 H LEU A 17 -14.845 3.715 -6.768 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.454 1.569 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.365 1.568 -7.309 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.412 1.638 -5.840 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.691 -0.708 -6.508 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.733 -1.640 -4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.686 -0.250 -4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.454 -0.050 -4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.941 -1.775 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.700 -0.191 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.775 -0.480 -7.827 1.00 0.00 H new ATOM 283 N LYS A 18 -14.070 2.859 -3.772 1.00 0.00 N ATOM 284 CA LYS A 18 -13.667 3.037 -2.349 1.00 0.00 C ATOM 285 C LYS A 18 -14.890 3.301 -1.477 1.00 0.00 C ATOM 286 O LYS A 18 -15.033 2.741 -0.412 1.00 0.00 O ATOM 287 CB LYS A 18 -12.721 4.250 -2.255 1.00 0.00 C ATOM 288 CG LYS A 18 -11.387 3.928 -2.947 1.00 0.00 C ATOM 289 CD LYS A 18 -10.231 4.429 -2.073 1.00 0.00 C ATOM 290 CE LYS A 18 -10.348 5.948 -1.894 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.998 6.562 -1.757 1.00 0.00 N ATOM 0 H LYS A 18 -13.428 3.255 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.172 2.130 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.183 5.119 -2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.546 4.506 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.297 2.854 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.349 4.402 -3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.254 3.935 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.276 4.179 -2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.866 6.382 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.947 6.171 -1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.095 7.590 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.516 6.160 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.439 6.365 -2.611 1.00 0.00 H new ATOM 305 N LYS A 19 -15.751 4.154 -1.943 1.00 0.00 N ATOM 306 CA LYS A 19 -16.957 4.454 -1.154 1.00 0.00 C ATOM 307 C LYS A 19 -17.892 3.251 -1.163 1.00 0.00 C ATOM 308 O LYS A 19 -18.442 2.866 -0.144 1.00 0.00 O ATOM 309 CB LYS A 19 -17.678 5.646 -1.805 1.00 0.00 C ATOM 310 CG LYS A 19 -17.021 6.946 -1.343 1.00 0.00 C ATOM 311 CD LYS A 19 -17.789 8.129 -1.937 1.00 0.00 C ATOM 312 CE LYS A 19 -17.112 9.432 -1.507 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.730 10.596 -2.204 1.00 0.00 N ATOM 0 H LYS A 19 -15.668 4.651 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.677 4.686 -0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.629 5.566 -2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.733 5.641 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.024 7.003 -0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.979 6.975 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.809 8.057 -3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.825 8.114 -1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.202 9.557 -0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.047 9.388 -1.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.259 11.472 -1.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.622 10.483 -3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.741 10.646 -1.966 1.00 0.00 H new ATOM 327 N HIS A 20 -18.030 2.656 -2.317 1.00 0.00 N ATOM 328 CA HIS A 20 -18.915 1.483 -2.429 1.00 0.00 C ATOM 329 C HIS A 20 -18.481 0.381 -1.477 1.00 0.00 C ATOM 330 O HIS A 20 -19.265 -0.105 -0.687 1.00 0.00 O ATOM 331 CB HIS A 20 -18.823 0.938 -3.858 1.00 0.00 C ATOM 332 CG HIS A 20 -19.667 -0.310 -3.957 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.760 -0.424 -4.605 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.454 -1.538 -3.376 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.242 -1.598 -4.476 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.465 -2.332 -3.714 1.00 0.00 N ATOM 0 H HIS A 20 -17.565 2.938 -3.180 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.931 1.789 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.170 1.686 -4.571 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.787 0.714 -4.111 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.190 0.322 -5.152 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.613 -1.809 -2.755 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.160 -1.940 -4.930 1.00 0.00 H new ATOM 344 N ILE A 21 -17.230 0.003 -1.566 1.00 0.00 N ATOM 345 CA ILE A 21 -16.741 -1.072 -0.667 1.00 0.00 C ATOM 346 C ILE A 21 -16.992 -0.706 0.792 1.00 0.00 C ATOM 347 O ILE A 21 -17.214 -1.568 1.621 1.00 0.00 O ATOM 348 CB ILE A 21 -15.231 -1.300 -0.909 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.887 -2.767 -0.649 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.406 -0.453 0.076 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.492 -3.654 -1.749 1.00 0.00 C ATOM 0 H ILE A 21 -16.541 0.388 -2.212 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.284 -1.991 -0.886 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.002 -1.022 -1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.805 -2.896 -0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.269 -3.071 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.344 -0.620 -0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.637 0.602 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.652 -0.741 1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.241 -4.697 -1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.576 -3.537 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.089 -3.358 -2.718 1.00 0.00 H new ATOM 363 N ARG A 22 -16.970 0.567 1.083 1.00 0.00 N ATOM 364 CA ARG A 22 -17.208 0.988 2.484 1.00 0.00 C ATOM 365 C ARG A 22 -18.685 0.897 2.828 1.00 0.00 C ATOM 366 O ARG A 22 -19.050 0.924 3.974 1.00 0.00 O ATOM 367 CB ARG A 22 -16.744 2.446 2.647 1.00 0.00 C ATOM 368 CG ARG A 22 -15.217 2.489 2.820 1.00 0.00 C ATOM 369 CD ARG A 22 -14.807 3.879 3.305 1.00 0.00 C ATOM 370 NE ARG A 22 -15.464 4.146 4.615 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.281 3.315 5.605 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.065 2.940 5.895 1.00 0.00 N ATOM 373 NH2 ARG A 22 -16.319 2.884 6.268 1.00 0.00 N ATOM 0 H ARG A 22 -16.800 1.321 0.418 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.652 0.330 3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.037 3.030 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.230 2.898 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.898 1.732 3.536 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.725 2.260 1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.723 3.938 3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.100 4.634 2.576 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.052 4.971 4.737 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.278 3.296 5.352 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.901 2.291 6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.255 3.197 6.010 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.194 2.234 7.044 1.00 0.00 H new ATOM 387 N THR A 23 -19.515 0.795 1.831 1.00 0.00 N ATOM 388 CA THR A 23 -20.967 0.703 2.128 1.00 0.00 C ATOM 389 C THR A 23 -21.330 -0.694 2.643 1.00 0.00 C ATOM 390 O THR A 23 -22.458 -0.942 3.019 1.00 0.00 O ATOM 391 CB THR A 23 -21.755 0.989 0.836 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.208 2.188 0.326 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.233 1.334 1.132 1.00 0.00 C ATOM 0 H THR A 23 -19.259 0.772 0.844 1.00 0.00 H new ATOM 0 HA THR A 23 -21.219 1.431 2.899 1.00 0.00 H new ATOM 0 HB THR A 23 -21.699 0.121 0.180 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.356 1.996 -0.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.756 1.529 0.196 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.707 0.496 1.644 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.280 2.220 1.765 1.00 0.00 H new ATOM 401 N HIS A 24 -20.363 -1.584 2.648 1.00 0.00 N ATOM 402 CA HIS A 24 -20.643 -2.967 3.138 1.00 0.00 C ATOM 403 C HIS A 24 -20.242 -3.107 4.604 1.00 0.00 C ATOM 404 O HIS A 24 -20.295 -4.185 5.162 1.00 0.00 O ATOM 405 CB HIS A 24 -19.798 -3.969 2.329 1.00 0.00 C ATOM 406 CG HIS A 24 -20.433 -4.237 0.961 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.509 -4.909 0.752 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.979 -3.887 -0.298 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.746 -5.003 -0.508 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.826 -4.384 -1.192 1.00 0.00 N ATOM 0 H HIS A 24 -19.406 -1.413 2.338 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.709 -3.163 3.024 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.790 -3.577 2.196 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.706 -4.904 2.882 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.094 -5.312 1.484 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.092 -3.311 -0.516 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.589 -5.522 -0.939 1.00 0.00 H new ATOM 418 N THR A 25 -19.844 -2.016 5.205 1.00 0.00 N ATOM 419 CA THR A 25 -19.437 -2.077 6.629 1.00 0.00 C ATOM 420 C THR A 25 -20.623 -1.829 7.546 1.00 0.00 C ATOM 421 O THR A 25 -21.376 -2.731 7.854 1.00 0.00 O ATOM 422 CB THR A 25 -18.394 -0.983 6.869 1.00 0.00 C ATOM 423 OG1 THR A 25 -18.823 0.113 6.104 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.039 -1.374 6.264 1.00 0.00 C ATOM 0 H THR A 25 -19.785 -1.095 4.771 1.00 0.00 H new ATOM 0 HA THR A 25 -19.035 -3.067 6.845 1.00 0.00 H new ATOM 0 HB THR A 25 -18.292 -0.799 7.938 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.397 0.083 5.222 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.315 -0.580 6.448 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.688 -2.298 6.724 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.149 -1.522 5.190 1.00 0.00 H new ATOM 432 N ASP A 26 -20.765 -0.609 7.963 1.00 0.00 N ATOM 433 CA ASP A 26 -21.893 -0.269 8.860 1.00 0.00 C ATOM 434 C ASP A 26 -22.215 1.202 8.741 1.00 0.00 C ATOM 435 O ASP A 26 -22.784 1.802 9.632 1.00 0.00 O ATOM 436 CB ASP A 26 -21.484 -0.580 10.307 1.00 0.00 C ATOM 437 CG ASP A 26 -21.480 -2.095 10.520 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.462 -2.685 10.193 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.493 -2.578 10.999 1.00 0.00 O ATOM 0 H ASP A 26 -20.149 0.167 7.722 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.771 -0.852 8.582 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.495 -0.170 10.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.177 -0.106 11.002 1.00 0.00 H new ATOM 444 N VAL A 27 -21.839 1.749 7.632 1.00 0.00 N ATOM 445 CA VAL A 27 -22.093 3.184 7.389 1.00 0.00 C ATOM 446 C VAL A 27 -23.372 3.369 6.568 1.00 0.00 C ATOM 447 O VAL A 27 -23.401 4.088 5.595 1.00 0.00 O ATOM 448 CB VAL A 27 -20.881 3.734 6.620 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.635 2.873 5.381 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.140 5.184 6.200 1.00 0.00 C ATOM 0 H VAL A 27 -21.362 1.259 6.875 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.228 3.716 8.331 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.002 3.706 7.265 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.776 3.261 4.833 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.438 1.845 5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.516 2.899 4.739 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.276 5.565 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.020 5.225 5.558 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.309 5.795 7.087 1.00 0.00 H new ATOM 460 N ARG A 28 -24.403 2.696 6.994 1.00 0.00 N ATOM 461 CA ARG A 28 -25.710 2.780 6.295 1.00 0.00 C ATOM 462 C ARG A 28 -26.836 3.061 7.319 1.00 0.00 C ATOM 463 O ARG A 28 -27.524 2.154 7.739 1.00 0.00 O ATOM 464 CB ARG A 28 -25.969 1.411 5.657 1.00 0.00 C ATOM 465 CG ARG A 28 -25.106 1.260 4.403 1.00 0.00 C ATOM 466 CD ARG A 28 -25.097 -0.209 3.978 1.00 0.00 C ATOM 467 NE ARG A 28 -24.194 -0.968 4.887 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.245 -2.272 4.898 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.410 -2.858 4.841 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.131 -2.946 4.964 1.00 0.00 N ATOM 0 H ARG A 28 -24.393 2.083 7.809 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.693 3.577 5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -25.738 0.617 6.368 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.024 1.312 5.400 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.499 1.882 3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.090 1.600 4.602 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.106 -0.620 4.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.758 -0.301 2.946 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.542 -0.473 5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.261 -2.298 4.789 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.470 -3.876 4.848 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.239 -2.454 5.006 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -23.152 -3.966 4.974 1.00 0.00 H new ATOM 484 N PRO A 29 -27.005 4.326 7.702 1.00 0.00 N ATOM 485 CA PRO A 29 -28.043 4.704 8.677 1.00 0.00 C ATOM 486 C PRO A 29 -29.458 4.304 8.244 1.00 0.00 C ATOM 487 O PRO A 29 -30.369 4.317 9.047 1.00 0.00 O ATOM 488 CB PRO A 29 -27.943 6.239 8.783 1.00 0.00 C ATOM 489 CG PRO A 29 -26.695 6.681 7.967 1.00 0.00 C ATOM 490 CD PRO A 29 -26.192 5.451 7.197 1.00 0.00 C ATOM 0 HA PRO A 29 -27.877 4.188 9.623 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.844 6.710 8.391 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.849 6.547 9.825 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.952 7.486 7.279 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.919 7.063 8.630 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.319 5.579 6.122 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.130 5.281 7.374 1.00 0.00 H new ATOM 498 N TYR A 30 -29.623 3.957 7.000 1.00 0.00 N ATOM 499 CA TYR A 30 -30.984 3.559 6.539 1.00 0.00 C ATOM 500 C TYR A 30 -31.189 2.049 6.701 1.00 0.00 C ATOM 501 O TYR A 30 -30.992 1.292 5.774 1.00 0.00 O ATOM 502 CB TYR A 30 -31.125 3.933 5.051 1.00 0.00 C ATOM 503 CG TYR A 30 -30.957 5.449 4.887 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.874 6.320 5.442 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.888 5.968 4.181 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.724 7.684 5.292 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.740 7.331 4.035 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.656 8.199 4.588 1.00 0.00 C ATOM 509 OH TYR A 30 -30.507 9.563 4.440 1.00 0.00 O ATOM 0 H TYR A 30 -28.890 3.931 6.291 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.732 4.077 7.139 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.375 3.407 4.460 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.101 3.622 4.678 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.715 5.931 5.997 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.163 5.300 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.449 8.354 5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.899 7.722 3.482 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.699 9.749 3.917 1.00 0.00 H new ATOM 519 N HIS A 31 -31.586 1.641 7.887 1.00 0.00 N ATOM 520 CA HIS A 31 -31.811 0.182 8.134 1.00 0.00 C ATOM 521 C HIS A 31 -33.294 -0.180 8.053 1.00 0.00 C ATOM 522 O HIS A 31 -34.142 0.579 8.475 1.00 0.00 O ATOM 523 CB HIS A 31 -31.319 -0.147 9.553 1.00 0.00 C ATOM 524 CG HIS A 31 -29.811 0.086 9.649 1.00 0.00 C ATOM 525 ND1 HIS A 31 -28.941 -0.816 9.623 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.107 1.266 9.792 1.00 0.00 C ATOM 527 CE1 HIS A 31 -27.771 -0.334 9.734 1.00 0.00 C ATOM 528 NE2 HIS A 31 -27.779 0.992 9.847 1.00 0.00 N ATOM 0 H HIS A 31 -31.762 2.251 8.686 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.272 -0.383 7.374 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -31.839 0.476 10.281 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.552 -1.184 9.797 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.545 2.252 9.851 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -26.872 -0.932 9.736 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -26.993 1.634 9.948 1.00 0.00 H new ATOM 536 N CYS A 32 -33.581 -1.342 7.511 1.00 0.00 N ATOM 537 CA CYS A 32 -35.002 -1.761 7.403 1.00 0.00 C ATOM 538 C CYS A 32 -35.582 -2.005 8.792 1.00 0.00 C ATOM 539 O CYS A 32 -34.868 -2.366 9.707 1.00 0.00 O ATOM 540 CB CYS A 32 -35.077 -3.078 6.607 1.00 0.00 C ATOM 541 SG CYS A 32 -36.592 -4.063 6.802 1.00 0.00 S ATOM 0 H CYS A 32 -32.898 -2.005 7.145 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.568 -0.975 6.902 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -34.957 -2.844 5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -34.228 -3.698 6.894 1.00 0.00 H new ATOM 0 HG CYS A 32 -36.954 -4.536 5.646 1.00 0.00 H new ATOM 546 N THR A 33 -36.864 -1.806 8.930 1.00 0.00 N ATOM 547 CA THR A 33 -37.490 -2.027 10.258 1.00 0.00 C ATOM 548 C THR A 33 -37.747 -3.513 10.492 1.00 0.00 C ATOM 549 O THR A 33 -38.479 -3.886 11.387 1.00 0.00 O ATOM 550 CB THR A 33 -38.827 -1.276 10.296 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.498 0.082 10.069 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.429 -1.294 11.710 1.00 0.00 C ATOM 0 H THR A 33 -37.496 -1.504 8.189 1.00 0.00 H new ATOM 0 HA THR A 33 -36.819 -1.663 11.036 1.00 0.00 H new ATOM 0 HB THR A 33 -39.519 -1.721 9.582 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.315 0.623 10.079 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.376 -0.755 11.709 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.599 -2.325 12.020 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.740 -0.815 12.405 1.00 0.00 H new ATOM 560 N TYR A 34 -37.138 -4.334 9.676 1.00 0.00 N ATOM 561 CA TYR A 34 -37.327 -5.801 9.829 1.00 0.00 C ATOM 562 C TYR A 34 -36.024 -6.542 9.547 1.00 0.00 C ATOM 563 O TYR A 34 -35.454 -7.161 10.423 1.00 0.00 O ATOM 564 CB TYR A 34 -38.383 -6.268 8.812 1.00 0.00 C ATOM 565 CG TYR A 34 -39.684 -5.485 9.016 1.00 0.00 C ATOM 566 CD1 TYR A 34 -39.852 -4.244 8.437 1.00 0.00 C ATOM 567 CD2 TYR A 34 -40.711 -6.016 9.769 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.031 -3.545 8.607 1.00 0.00 C ATOM 569 CE2 TYR A 34 -41.890 -5.317 9.938 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.058 -4.077 9.358 1.00 0.00 C ATOM 571 OH TYR A 34 -43.236 -3.378 9.528 1.00 0.00 O ATOM 0 H TYR A 34 -36.521 -4.051 8.915 1.00 0.00 H new ATOM 0 HA TYR A 34 -37.645 -6.013 10.850 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -38.014 -6.119 7.797 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -38.568 -7.336 8.931 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.056 -3.816 7.846 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -40.592 -6.986 10.230 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.150 -2.574 8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -42.687 -5.745 10.529 1.00 0.00 H new ATOM 0 HH TYR A 34 -43.850 -3.902 10.084 1.00 0.00 H new ATOM 581 N CYS A 35 -35.580 -6.461 8.323 1.00 0.00 N ATOM 582 CA CYS A 35 -34.317 -7.150 7.949 1.00 0.00 C ATOM 583 C CYS A 35 -33.117 -6.519 8.630 1.00 0.00 C ATOM 584 O CYS A 35 -33.244 -5.572 9.380 1.00 0.00 O ATOM 585 CB CYS A 35 -34.106 -6.998 6.436 1.00 0.00 C ATOM 586 SG CYS A 35 -35.467 -7.426 5.349 1.00 0.00 S ATOM 0 H CYS A 35 -36.037 -5.949 7.569 1.00 0.00 H new ATOM 0 HA CYS A 35 -34.401 -8.193 8.253 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -33.835 -5.961 6.239 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -33.249 -7.610 6.155 1.00 0.00 H new ATOM 0 HG CYS A 35 -36.537 -6.787 5.721 1.00 0.00 H new ATOM 591 N ASN A 36 -31.970 -7.071 8.344 1.00 0.00 N ATOM 592 CA ASN A 36 -30.721 -6.548 8.940 1.00 0.00 C ATOM 593 C ASN A 36 -29.938 -5.812 7.865 1.00 0.00 C ATOM 594 O ASN A 36 -28.798 -5.436 8.059 1.00 0.00 O ATOM 595 CB ASN A 36 -29.885 -7.734 9.446 1.00 0.00 C ATOM 596 CG ASN A 36 -28.641 -7.207 10.163 1.00 0.00 C ATOM 597 OD1 ASN A 36 -27.533 -7.326 9.678 1.00 0.00 O ATOM 598 ND2 ASN A 36 -28.778 -6.618 11.319 1.00 0.00 N ATOM 0 H ASN A 36 -31.850 -7.867 7.718 1.00 0.00 H new ATOM 0 HA ASN A 36 -30.948 -5.871 9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -30.477 -8.348 10.125 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -29.595 -8.372 8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -27.958 -6.261 11.810 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -29.705 -6.515 11.732 1.00 0.00 H new ATOM 605 N PHE A 37 -30.582 -5.624 6.739 1.00 0.00 N ATOM 606 CA PHE A 37 -29.925 -4.921 5.617 1.00 0.00 C ATOM 607 C PHE A 37 -30.100 -3.422 5.753 1.00 0.00 C ATOM 608 O PHE A 37 -31.003 -2.958 6.420 1.00 0.00 O ATOM 609 CB PHE A 37 -30.594 -5.377 4.314 1.00 0.00 C ATOM 610 CG PHE A 37 -29.563 -5.380 3.189 1.00 0.00 C ATOM 611 CD1 PHE A 37 -28.621 -6.389 3.099 1.00 0.00 C ATOM 612 CD2 PHE A 37 -29.562 -4.374 2.244 1.00 0.00 C ATOM 613 CE1 PHE A 37 -27.693 -6.390 2.077 1.00 0.00 C ATOM 614 CE2 PHE A 37 -28.635 -4.375 1.223 1.00 0.00 C ATOM 615 CZ PHE A 37 -27.701 -5.383 1.139 1.00 0.00 C ATOM 0 H PHE A 37 -31.537 -5.932 6.557 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.860 -5.152 5.618 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -31.016 -6.374 4.438 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -31.420 -4.711 4.064 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -28.612 -7.181 3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.292 -3.581 2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -26.961 -7.181 2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.642 -3.584 0.488 1.00 0.00 H new ATOM 0 HZ PHE A 37 -26.976 -5.383 0.339 1.00 0.00 H new ATOM 625 N SER A 38 -29.236 -2.688 5.121 1.00 0.00 N ATOM 626 CA SER A 38 -29.343 -1.225 5.207 1.00 0.00 C ATOM 627 C SER A 38 -28.814 -0.578 3.943 1.00 0.00 C ATOM 628 O SER A 38 -28.225 -1.238 3.109 1.00 0.00 O ATOM 629 CB SER A 38 -28.514 -0.758 6.404 1.00 0.00 C ATOM 630 OG SER A 38 -28.886 0.599 6.582 1.00 0.00 O ATOM 0 H SER A 38 -28.466 -3.042 4.553 1.00 0.00 H new ATOM 0 HA SER A 38 -30.388 -0.940 5.326 1.00 0.00 H new ATOM 0 HB2 SER A 38 -28.732 -1.350 7.293 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.446 -0.855 6.210 1.00 0.00 H new ATOM 0 HG SER A 38 -28.323 1.004 7.274 1.00 0.00 H new ATOM 636 N PHE A 39 -29.034 0.700 3.824 1.00 0.00 N ATOM 637 CA PHE A 39 -28.557 1.418 2.625 1.00 0.00 C ATOM 638 C PHE A 39 -27.881 2.730 3.008 1.00 0.00 C ATOM 639 O PHE A 39 -28.091 3.252 4.081 1.00 0.00 O ATOM 640 CB PHE A 39 -29.787 1.708 1.764 1.00 0.00 C ATOM 641 CG PHE A 39 -30.654 0.445 1.720 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.533 0.164 2.750 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.545 -0.449 0.669 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.290 -0.990 2.732 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.305 -1.604 0.653 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.175 -1.872 1.686 1.00 0.00 C ATOM 0 H PHE A 39 -29.525 1.274 4.509 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.824 0.814 2.089 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.353 2.542 2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.486 1.997 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.628 0.854 3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.863 -0.243 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.974 -1.199 3.542 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.216 -2.297 -0.171 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.767 -2.775 1.674 1.00 0.00 H new ATOM 656 N LYS A 40 -27.058 3.222 2.130 1.00 0.00 N ATOM 657 CA LYS A 40 -26.355 4.493 2.410 1.00 0.00 C ATOM 658 C LYS A 40 -27.217 5.671 1.972 1.00 0.00 C ATOM 659 O LYS A 40 -26.956 6.803 2.326 1.00 0.00 O ATOM 660 CB LYS A 40 -25.042 4.473 1.598 1.00 0.00 C ATOM 661 CG LYS A 40 -24.335 5.838 1.658 1.00 0.00 C ATOM 662 CD LYS A 40 -24.086 6.221 3.119 1.00 0.00 C ATOM 663 CE LYS A 40 -22.927 7.222 3.189 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.799 7.967 1.904 1.00 0.00 N ATOM 0 H LYS A 40 -26.843 2.795 1.229 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.153 4.598 3.476 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.381 3.700 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.256 4.216 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.390 5.794 1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.946 6.598 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.986 6.658 3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.850 5.333 3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -23.094 7.923 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.997 6.696 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.222 8.819 2.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.343 7.359 1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.743 8.243 1.567 1.00 0.00 H new ATOM 678 N THR A 41 -28.245 5.368 1.220 1.00 0.00 N ATOM 679 CA THR A 41 -29.150 6.440 0.736 1.00 0.00 C ATOM 680 C THR A 41 -30.592 6.168 1.129 1.00 0.00 C ATOM 681 O THR A 41 -30.966 5.045 1.406 1.00 0.00 O ATOM 682 CB THR A 41 -29.056 6.475 -0.788 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.885 5.420 -1.237 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.643 6.077 -1.249 1.00 0.00 C ATOM 0 H THR A 41 -28.492 4.424 0.924 1.00 0.00 H new ATOM 0 HA THR A 41 -28.850 7.388 1.182 1.00 0.00 H new ATOM 0 HB THR A 41 -29.318 7.467 -1.156 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.871 5.387 -2.216 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.593 6.107 -2.337 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.915 6.773 -0.833 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.418 5.068 -0.903 1.00 0.00 H new ATOM 692 N LYS A 42 -31.378 7.209 1.145 1.00 0.00 N ATOM 693 CA LYS A 42 -32.794 7.044 1.513 1.00 0.00 C ATOM 694 C LYS A 42 -33.606 6.583 0.309 1.00 0.00 C ATOM 695 O LYS A 42 -34.756 6.212 0.434 1.00 0.00 O ATOM 696 CB LYS A 42 -33.329 8.400 1.991 1.00 0.00 C ATOM 697 CG LYS A 42 -34.579 8.175 2.845 1.00 0.00 C ATOM 698 CD LYS A 42 -35.443 9.437 2.818 1.00 0.00 C ATOM 699 CE LYS A 42 -36.328 9.462 4.065 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.515 9.770 5.275 1.00 0.00 N ATOM 0 H LYS A 42 -31.093 8.162 0.918 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.881 6.295 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.567 8.921 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -33.567 9.032 1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -35.145 7.325 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.295 7.936 3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.811 10.325 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.059 9.452 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -37.112 10.209 3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.822 8.498 4.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.130 10.162 6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.066 8.899 5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.780 10.465 5.032 1.00 0.00 H new ATOM 714 N GLY A 43 -32.992 6.618 -0.842 1.00 0.00 N ATOM 715 CA GLY A 43 -33.717 6.184 -2.067 1.00 0.00 C ATOM 716 C GLY A 43 -33.931 4.670 -2.034 1.00 0.00 C ATOM 717 O GLY A 43 -35.036 4.190 -2.197 1.00 0.00 O ATOM 0 H GLY A 43 -32.030 6.925 -0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.678 6.695 -2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.148 6.461 -2.955 1.00 0.00 H new ATOM 721 N ASN A 44 -32.864 3.951 -1.823 1.00 0.00 N ATOM 722 CA ASN A 44 -32.977 2.480 -1.775 1.00 0.00 C ATOM 723 C ASN A 44 -33.786 2.043 -0.559 1.00 0.00 C ATOM 724 O ASN A 44 -34.278 0.934 -0.503 1.00 0.00 O ATOM 725 CB ASN A 44 -31.562 1.893 -1.666 1.00 0.00 C ATOM 726 CG ASN A 44 -30.908 1.885 -3.049 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.424 1.311 -3.988 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.775 2.509 -3.218 1.00 0.00 N ATOM 0 H ASN A 44 -31.925 4.323 -1.683 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.480 2.127 -2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.964 2.483 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.606 0.880 -1.267 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.327 2.513 -4.134 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.337 2.992 -2.434 1.00 0.00 H new ATOM 735 N LEU A 45 -33.909 2.928 0.394 1.00 0.00 N ATOM 736 CA LEU A 45 -34.682 2.584 1.614 1.00 0.00 C ATOM 737 C LEU A 45 -36.152 2.398 1.263 1.00 0.00 C ATOM 738 O LEU A 45 -36.731 1.365 1.530 1.00 0.00 O ATOM 739 CB LEU A 45 -34.528 3.754 2.619 1.00 0.00 C ATOM 740 CG LEU A 45 -35.259 3.461 3.963 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.798 3.561 3.786 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.866 2.065 4.490 1.00 0.00 C ATOM 0 H LEU A 45 -33.510 3.866 0.378 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.311 1.655 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.470 3.931 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.929 4.667 2.179 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.952 4.210 4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.288 3.353 4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.062 4.565 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.127 2.835 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.383 1.872 5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.147 1.307 3.759 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.789 2.028 4.654 1.00 0.00 H new ATOM 754 N THR A 46 -36.730 3.406 0.669 1.00 0.00 N ATOM 755 CA THR A 46 -38.160 3.304 0.295 1.00 0.00 C ATOM 756 C THR A 46 -38.361 2.209 -0.744 1.00 0.00 C ATOM 757 O THR A 46 -39.385 1.558 -0.775 1.00 0.00 O ATOM 758 CB THR A 46 -38.600 4.639 -0.309 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.141 5.626 0.593 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.130 4.773 -0.282 1.00 0.00 C ATOM 0 H THR A 46 -36.275 4.287 0.430 1.00 0.00 H new ATOM 0 HA THR A 46 -38.747 3.065 1.182 1.00 0.00 H new ATOM 0 HB THR A 46 -38.227 4.724 -1.330 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.391 6.514 0.261 1.00 0.00 H new ATOM 0 HG21 THR A 46 -40.419 5.730 -0.716 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.576 3.963 -0.859 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.482 4.721 0.748 1.00 0.00 H new ATOM 768 N LYS A 47 -37.377 2.029 -1.583 1.00 0.00 N ATOM 769 CA LYS A 47 -37.494 0.981 -2.626 1.00 0.00 C ATOM 770 C LYS A 47 -37.643 -0.400 -1.991 1.00 0.00 C ATOM 771 O LYS A 47 -38.343 -1.248 -2.507 1.00 0.00 O ATOM 772 CB LYS A 47 -36.215 1.002 -3.478 1.00 0.00 C ATOM 773 CG LYS A 47 -36.377 0.031 -4.652 1.00 0.00 C ATOM 774 CD LYS A 47 -36.326 0.816 -5.965 1.00 0.00 C ATOM 775 CE LYS A 47 -36.427 -0.163 -7.138 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.071 -0.497 -7.656 1.00 0.00 N ATOM 0 H LYS A 47 -36.506 2.559 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.374 1.180 -3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.026 2.010 -3.847 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.355 0.718 -2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.586 -0.718 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.324 -0.503 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.143 1.536 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.398 1.384 -6.028 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.935 -1.073 -6.818 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.029 0.275 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.157 -1.162 -8.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.600 0.371 -7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.508 -0.934 -6.899 1.00 0.00 H new ATOM 790 N HIS A 48 -36.981 -0.602 -0.882 1.00 0.00 N ATOM 791 CA HIS A 48 -37.081 -1.923 -0.211 1.00 0.00 C ATOM 792 C HIS A 48 -38.354 -2.012 0.623 1.00 0.00 C ATOM 793 O HIS A 48 -38.916 -3.075 0.792 1.00 0.00 O ATOM 794 CB HIS A 48 -35.865 -2.099 0.717 1.00 0.00 C ATOM 795 CG HIS A 48 -36.074 -3.339 1.590 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.063 -4.543 1.163 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.311 -3.438 2.959 1.00 0.00 C ATOM 798 CE1 HIS A 48 -36.267 -5.370 2.116 1.00 0.00 C ATOM 799 NE2 HIS A 48 -36.428 -4.739 3.255 1.00 0.00 N ATOM 0 H HIS A 48 -36.384 0.083 -0.420 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.105 -2.704 -0.971 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.954 -2.204 0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.739 -1.216 1.343 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -35.911 -4.809 0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.387 -2.616 3.655 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -36.302 -6.443 1.999 1.00 0.00 H new ATOM 807 N MET A 49 -38.788 -0.890 1.131 1.00 0.00 N ATOM 808 CA MET A 49 -40.023 -0.895 1.954 1.00 0.00 C ATOM 809 C MET A 49 -41.263 -0.921 1.066 1.00 0.00 C ATOM 810 O MET A 49 -42.294 -1.436 1.450 1.00 0.00 O ATOM 811 CB MET A 49 -40.049 0.387 2.798 1.00 0.00 C ATOM 812 CG MET A 49 -38.917 0.336 3.825 1.00 0.00 C ATOM 813 SD MET A 49 -38.856 -1.102 4.924 1.00 0.00 S ATOM 814 CE MET A 49 -39.483 -0.281 6.412 1.00 0.00 C ATOM 0 H MET A 49 -38.343 0.020 1.011 1.00 0.00 H new ATOM 0 HA MET A 49 -40.025 -1.782 2.588 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.935 1.261 2.157 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.010 0.485 3.303 1.00 0.00 H new ATOM 0 HG2 MET A 49 -37.971 0.389 3.287 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.983 1.231 4.444 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.529 -0.998 7.231 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.817 0.538 6.683 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.481 0.112 6.218 1.00 0.00 H new ATOM 824 N LYS A 50 -41.136 -0.365 -0.108 1.00 0.00 N ATOM 825 CA LYS A 50 -42.292 -0.347 -1.038 1.00 0.00 C ATOM 826 C LYS A 50 -42.668 -1.764 -1.455 1.00 0.00 C ATOM 827 O LYS A 50 -43.822 -2.142 -1.413 1.00 0.00 O ATOM 828 CB LYS A 50 -41.891 0.450 -2.289 1.00 0.00 C ATOM 829 CG LYS A 50 -43.144 0.759 -3.116 1.00 0.00 C ATOM 830 CD LYS A 50 -43.769 2.063 -2.618 1.00 0.00 C ATOM 831 CE LYS A 50 -45.280 2.019 -2.862 1.00 0.00 C ATOM 832 NZ LYS A 50 -45.911 0.956 -2.032 1.00 0.00 N ATOM 0 H LYS A 50 -40.285 0.074 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.148 0.109 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.394 1.376 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.179 -0.121 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.885 0.846 -4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.861 -0.057 -3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.563 2.197 -1.556 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.329 2.914 -3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -45.721 2.986 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -45.479 1.831 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -46.874 1.247 -1.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -45.953 0.070 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -45.347 0.807 -1.171 1.00 0.00 H new ATOM 846 N SER A 51 -41.683 -2.521 -1.853 1.00 0.00 N ATOM 847 CA SER A 51 -41.962 -3.914 -2.278 1.00 0.00 C ATOM 848 C SER A 51 -42.903 -4.600 -1.295 1.00 0.00 C ATOM 849 O SER A 51 -43.035 -4.181 -0.162 1.00 0.00 O ATOM 850 CB SER A 51 -40.634 -4.686 -2.307 1.00 0.00 C ATOM 851 OG SER A 51 -40.272 -4.807 -0.939 1.00 0.00 O ATOM 0 H SER A 51 -40.705 -2.235 -1.901 1.00 0.00 H new ATOM 0 HA SER A 51 -42.431 -3.900 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.751 -5.663 -2.776 1.00 0.00 H new ATOM 0 HB3 SER A 51 -39.874 -4.149 -2.874 1.00 0.00 H new ATOM 0 HG SER A 51 -39.797 -3.998 -0.653 1.00 0.00 H new ATOM 857 N LYS A 52 -43.540 -5.644 -1.747 1.00 0.00 N ATOM 858 CA LYS A 52 -44.477 -6.370 -0.852 1.00 0.00 C ATOM 859 C LYS A 52 -43.710 -7.135 0.221 1.00 0.00 C ATOM 860 O LYS A 52 -44.267 -7.961 0.916 1.00 0.00 O ATOM 861 CB LYS A 52 -45.276 -7.373 -1.701 1.00 0.00 C ATOM 862 CG LYS A 52 -46.618 -6.750 -2.105 1.00 0.00 C ATOM 863 CD LYS A 52 -46.366 -5.538 -3.009 1.00 0.00 C ATOM 864 CE LYS A 52 -47.707 -4.908 -3.388 1.00 0.00 C ATOM 865 NZ LYS A 52 -47.596 -4.188 -4.688 1.00 0.00 N ATOM 0 H LYS A 52 -43.452 -6.022 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 52 -45.139 -5.653 -0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -44.708 -7.646 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -45.444 -8.290 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.230 -7.485 -2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.172 -6.446 -1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -45.740 -4.809 -2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -45.827 -5.844 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -48.472 -5.681 -3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -48.024 -4.216 -2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.515 -3.766 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -46.880 -3.437 -4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -47.315 -4.857 -5.433 1.00 0.00 H new ATOM 879 N ALA A 53 -42.442 -6.844 0.332 1.00 0.00 N ATOM 880 CA ALA A 53 -41.615 -7.538 1.350 1.00 0.00 C ATOM 881 C ALA A 53 -42.358 -7.649 2.678 1.00 0.00 C ATOM 882 O ALA A 53 -43.054 -8.613 2.923 1.00 0.00 O ATOM 883 CB ALA A 53 -40.333 -6.722 1.568 1.00 0.00 C ATOM 0 H ALA A 53 -41.948 -6.157 -0.238 1.00 0.00 H new ATOM 0 HA ALA A 53 -41.388 -8.544 0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -39.710 -7.216 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -39.785 -6.648 0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -40.593 -5.722 1.916 1.00 0.00 H new ATOM 889 N HIS A 54 -42.195 -6.659 3.513 1.00 0.00 N ATOM 890 CA HIS A 54 -42.881 -6.694 4.819 1.00 0.00 C ATOM 891 C HIS A 54 -43.110 -5.292 5.365 1.00 0.00 C ATOM 892 O HIS A 54 -42.254 -4.727 6.017 1.00 0.00 O ATOM 893 CB HIS A 54 -42.002 -7.466 5.799 1.00 0.00 C ATOM 894 CG HIS A 54 -40.532 -7.309 5.408 1.00 0.00 C ATOM 895 ND1 HIS A 54 -39.831 -8.219 4.851 1.00 0.00 N ATOM 896 CD2 HIS A 54 -39.660 -6.234 5.584 1.00 0.00 C ATOM 897 CE1 HIS A 54 -38.632 -7.827 4.670 1.00 0.00 C ATOM 898 NE2 HIS A 54 -38.467 -6.605 5.102 1.00 0.00 N ATOM 0 H HIS A 54 -41.618 -5.835 3.342 1.00 0.00 H new ATOM 0 HA HIS A 54 -43.852 -7.173 4.693 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -42.160 -7.097 6.812 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -42.278 -8.520 5.797 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -40.184 -9.138 4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -39.902 -5.279 6.027 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -37.855 -8.426 4.219 1.00 0.00 H new ATOM 906 N SER A 55 -44.266 -4.761 5.082 1.00 0.00 N ATOM 907 CA SER A 55 -44.592 -3.396 5.568 1.00 0.00 C ATOM 908 C SER A 55 -46.039 -3.332 6.043 1.00 0.00 C ATOM 909 O SER A 55 -46.703 -2.327 5.889 1.00 0.00 O ATOM 910 CB SER A 55 -44.408 -2.410 4.405 1.00 0.00 C ATOM 911 OG SER A 55 -44.872 -1.173 4.923 1.00 0.00 O ATOM 0 H SER A 55 -44.998 -5.215 4.535 1.00 0.00 H new ATOM 0 HA SER A 55 -43.935 -3.143 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.364 -2.347 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.981 -2.715 3.529 1.00 0.00 H new ATOM 0 HG SER A 55 -45.848 -1.198 5.005 1.00 0.00 H new