USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 31 HIS :FLIP no HE2:sc= -7.06! C(o=-12!,f=-10!) USER MOD Set 1.2: A 38 SER OG : rot 172:sc= -3.42! USER MOD Set 2.1: A 13 LYS NZ :NH3+ -132:sc= -1.83 (180deg=-3.76!) USER MOD Set 2.2: A 15 SER OG : rot 180:sc= -0.106 USER MOD Single : A 1 LYS N :NH3+ -150:sc= -2.22 (180deg=-4.75!) USER MOD Single : A 1 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0898) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 157:sc= -0.063 (180deg=-0.403) 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 76:sc= -0.321 USER MOD Single : A 25 THR OG1 : rot -122:sc= 0.0267 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 106:sc= 1.21 USER MOD Single : A 36 ASN : amide:sc= -0.29 X(o=-0.29,f=-0.27) USER MOD Single : A 40 LYS NZ :NH3+ -150:sc= -0.182 (180deg=-0.773) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.8!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 47 LYS NZ :NH3+ 169:sc= -1.07 (180deg=-1.32!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -152:sc= -0.24 (180deg=-1.02) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= -0.179 (180deg=-0.905) USER MOD Single : A 55 SER OG : rot -161:sc= 0.223 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.633 -6.537 -8.495 1.00 0.00 N ATOM 2 CA LYS A 1 -8.314 -5.087 -8.534 1.00 0.00 C ATOM 3 C LYS A 1 -9.373 -4.301 -7.773 1.00 0.00 C ATOM 4 O LYS A 1 -9.085 -3.667 -6.777 1.00 0.00 O ATOM 5 CB LYS A 1 -8.290 -4.588 -9.989 1.00 0.00 C ATOM 6 CG LYS A 1 -7.676 -5.664 -10.893 1.00 0.00 C ATOM 7 CD LYS A 1 -6.266 -6.000 -10.397 1.00 0.00 C ATOM 8 CE LYS A 1 -5.580 -6.909 -11.417 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.129 -6.122 -12.599 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.752 -7.088 -8.533 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.141 -6.757 -7.614 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.231 -6.783 -9.310 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.336 -4.939 -8.075 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.302 -4.354 -10.321 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.711 -3.667 -10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.299 -6.559 -10.887 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.637 -5.310 -11.923 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.688 -5.086 -10.259 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.317 -6.494 -9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.726 -7.404 -10.955 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.268 -7.692 -11.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.480 -6.698 -13.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.954 -5.854 -13.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.637 -5.264 -12.278 1.00 0.00 H new ATOM 25 N TYR A 2 -10.584 -4.357 -8.258 1.00 0.00 N ATOM 26 CA TYR A 2 -11.676 -3.620 -7.578 1.00 0.00 C ATOM 27 C TYR A 2 -12.991 -4.383 -7.673 1.00 0.00 C ATOM 28 O TYR A 2 -14.027 -3.803 -7.935 1.00 0.00 O ATOM 29 CB TYR A 2 -11.847 -2.266 -8.270 1.00 0.00 C ATOM 30 CG TYR A 2 -10.543 -1.472 -8.172 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.204 -0.816 -7.005 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.689 -1.393 -9.253 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.030 -0.096 -6.921 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.515 -0.673 -9.168 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.176 -0.018 -8.002 1.00 0.00 C ATOM 36 OH TYR A 2 -7.003 0.702 -7.919 1.00 0.00 O ATOM 0 H TYR A 2 -10.859 -4.879 -9.090 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.418 -3.498 -6.526 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.118 -2.412 -9.316 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.660 -1.708 -7.805 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -10.863 -0.867 -6.151 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -9.942 -1.899 -10.173 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.777 0.411 -6.001 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.856 -0.622 -10.022 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.525 0.647 -8.773 1.00 0.00 H new ATOM 46 N ILE A 3 -12.920 -5.671 -7.457 1.00 0.00 N ATOM 47 CA ILE A 3 -14.150 -6.503 -7.527 1.00 0.00 C ATOM 48 C ILE A 3 -14.576 -6.943 -6.130 1.00 0.00 C ATOM 49 O ILE A 3 -14.007 -7.859 -5.571 1.00 0.00 O ATOM 50 CB ILE A 3 -13.841 -7.749 -8.359 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.027 -7.359 -9.588 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.168 -8.365 -8.829 1.00 0.00 C ATOM 53 CD1 ILE A 3 -11.547 -7.644 -9.323 1.00 0.00 C ATOM 0 H ILE A 3 -12.063 -6.179 -7.236 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.954 -5.920 -7.976 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.276 -8.460 -7.756 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.368 -7.921 -10.458 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.171 -6.303 -9.814 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.965 -9.255 -9.424 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.770 -8.637 -7.962 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.712 -7.640 -9.435 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.961 -7.367 -10.199 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.213 -7.063 -8.464 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.412 -8.706 -9.117 1.00 0.00 H new ATOM 65 N CYS A 4 -15.570 -6.284 -5.583 1.00 0.00 N ATOM 66 CA CYS A 4 -16.021 -6.672 -4.223 1.00 0.00 C ATOM 67 C CYS A 4 -16.157 -8.182 -4.109 1.00 0.00 C ATOM 68 O CYS A 4 -16.844 -8.808 -4.886 1.00 0.00 O ATOM 69 CB CYS A 4 -17.384 -6.047 -3.936 1.00 0.00 C ATOM 70 SG CYS A 4 -18.365 -6.847 -2.653 1.00 0.00 S ATOM 0 H CYS A 4 -16.076 -5.510 -6.015 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.278 -6.319 -3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.232 -5.005 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.963 -6.045 -4.860 1.00 0.00 H new ATOM 75 N GLU A 5 -15.518 -8.730 -3.123 1.00 0.00 N ATOM 76 CA GLU A 5 -15.585 -10.197 -2.928 1.00 0.00 C ATOM 77 C GLU A 5 -16.983 -10.658 -2.510 1.00 0.00 C ATOM 78 O GLU A 5 -17.287 -11.832 -2.573 1.00 0.00 O ATOM 79 CB GLU A 5 -14.594 -10.580 -1.821 1.00 0.00 C ATOM 80 CG GLU A 5 -13.272 -9.848 -2.057 1.00 0.00 C ATOM 81 CD GLU A 5 -12.150 -10.575 -1.313 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.089 -10.389 -0.110 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.417 -11.275 -1.992 1.00 0.00 O ATOM 0 H GLU A 5 -14.951 -8.225 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.341 -10.679 -3.875 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.001 -10.316 -0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.432 -11.658 -1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.050 -9.809 -3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.347 -8.818 -1.709 1.00 0.00 H new ATOM 90 N GLU A 6 -17.809 -9.732 -2.095 1.00 0.00 N ATOM 91 CA GLU A 6 -19.176 -10.116 -1.676 1.00 0.00 C ATOM 92 C GLU A 6 -20.178 -9.974 -2.819 1.00 0.00 C ATOM 93 O GLU A 6 -20.648 -10.955 -3.361 1.00 0.00 O ATOM 94 CB GLU A 6 -19.604 -9.197 -0.520 1.00 0.00 C ATOM 95 CG GLU A 6 -20.816 -9.810 0.185 1.00 0.00 C ATOM 96 CD GLU A 6 -21.170 -8.963 1.410 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.252 -8.347 1.926 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.338 -8.982 1.761 1.00 0.00 O ATOM 0 H GLU A 6 -17.592 -8.737 -2.031 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.164 -11.162 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.782 -9.072 0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.852 -8.206 -0.900 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.664 -9.855 -0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.596 -10.834 0.488 1.00 0.00 H new ATOM 105 N CYS A 7 -20.487 -8.755 -3.165 1.00 0.00 N ATOM 106 CA CYS A 7 -21.458 -8.534 -4.269 1.00 0.00 C ATOM 107 C CYS A 7 -20.831 -8.794 -5.637 1.00 0.00 C ATOM 108 O CYS A 7 -21.471 -9.335 -6.517 1.00 0.00 O ATOM 109 CB CYS A 7 -21.921 -7.072 -4.237 1.00 0.00 C ATOM 110 SG CYS A 7 -22.111 -6.287 -2.639 1.00 0.00 S ATOM 0 H CYS A 7 -20.112 -7.910 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.288 -9.225 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.209 -6.483 -4.816 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.879 -7.013 -4.754 1.00 0.00 H new ATOM 115 N GLY A 8 -19.591 -8.400 -5.795 1.00 0.00 N ATOM 116 CA GLY A 8 -18.917 -8.620 -7.109 1.00 0.00 C ATOM 117 C GLY A 8 -18.946 -7.332 -7.940 1.00 0.00 C ATOM 118 O GLY A 8 -18.708 -7.358 -9.131 1.00 0.00 O ATOM 0 H GLY A 8 -19.024 -7.942 -5.081 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -17.886 -8.935 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.415 -9.423 -7.652 1.00 0.00 H new ATOM 122 N ILE A 9 -19.238 -6.228 -7.296 1.00 0.00 N ATOM 123 CA ILE A 9 -19.282 -4.948 -8.041 1.00 0.00 C ATOM 124 C ILE A 9 -17.946 -4.682 -8.729 1.00 0.00 C ATOM 125 O ILE A 9 -16.911 -4.715 -8.100 1.00 0.00 O ATOM 126 CB ILE A 9 -19.605 -3.806 -7.055 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.260 -2.657 -7.808 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.307 -3.278 -6.404 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.770 -2.895 -7.865 1.00 0.00 C ATOM 0 H ILE A 9 -19.444 -6.165 -6.299 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.054 -5.004 -8.808 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.274 -4.191 -6.285 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.047 -1.711 -7.311 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -19.852 -2.586 -8.816 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.549 -2.473 -5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.816 -4.087 -5.863 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.639 -2.901 -7.178 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.247 -2.076 -8.403 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -21.971 -3.834 -8.381 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.169 -2.945 -6.852 1.00 0.00 H new ATOM 141 N ARG A 10 -17.995 -4.424 -10.010 1.00 0.00 N ATOM 142 CA ARG A 10 -16.734 -4.156 -10.753 1.00 0.00 C ATOM 143 C ARG A 10 -16.537 -2.662 -10.990 1.00 0.00 C ATOM 144 O ARG A 10 -17.152 -2.086 -11.866 1.00 0.00 O ATOM 145 CB ARG A 10 -16.820 -4.863 -12.114 1.00 0.00 C ATOM 146 CG ARG A 10 -15.443 -4.839 -12.788 1.00 0.00 C ATOM 147 CD ARG A 10 -15.430 -5.849 -13.936 1.00 0.00 C ATOM 148 NE ARG A 10 -14.702 -5.257 -15.094 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.906 -5.736 -16.291 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.023 -5.452 -16.903 1.00 0.00 N ATOM 151 NH2 ARG A 10 -13.984 -6.483 -16.836 1.00 0.00 N ATOM 0 H ARG A 10 -18.848 -4.388 -10.568 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.893 -4.524 -10.165 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.154 -5.892 -11.981 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.556 -4.368 -12.748 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.226 -3.839 -13.164 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.666 -5.083 -12.064 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.946 -6.773 -13.619 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.450 -6.106 -14.223 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.051 -4.485 -14.952 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.720 -4.864 -16.446 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.199 -5.818 -17.839 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.123 -6.683 -16.327 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.125 -6.867 -17.771 1.00 0.00 H new HETATM 165 N ABA A 11 -15.677 -2.064 -10.197 1.00 0.00 N HETATM 166 CA ABA A 11 -15.411 -0.602 -10.348 1.00 0.00 C HETATM 167 C ABA A 11 -13.923 -0.365 -10.593 1.00 0.00 C HETATM 168 O ABA A 11 -13.136 -0.335 -9.668 1.00 0.00 O HETATM 169 CB ABA A 11 -15.805 0.119 -9.047 1.00 0.00 C HETATM 170 CG ABA A 11 -17.262 -0.197 -8.680 1.00 0.00 C HETATM 0 HG3 ABA A 11 -17.377 -1.272 -8.539 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -17.920 0.136 -9.483 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -17.525 0.320 -7.757 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -15.679 1.195 -9.167 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.144 -0.191 -8.238 1.00 0.00 H new HETATM 0 HA ABA A 11 -15.990 -0.222 -11.190 1.00 0.00 H new ATOM 178 N LYS A 12 -13.567 -0.196 -11.834 1.00 0.00 N ATOM 179 CA LYS A 12 -12.140 0.037 -12.164 1.00 0.00 C ATOM 180 C LYS A 12 -11.562 1.234 -11.408 1.00 0.00 C ATOM 181 O LYS A 12 -10.360 1.418 -11.383 1.00 0.00 O ATOM 182 CB LYS A 12 -12.039 0.318 -13.669 1.00 0.00 C ATOM 183 CG LYS A 12 -12.599 -0.877 -14.442 1.00 0.00 C ATOM 184 CD LYS A 12 -12.057 -0.846 -15.873 1.00 0.00 C ATOM 185 CE LYS A 12 -12.916 -1.753 -16.755 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.255 -1.141 -16.983 1.00 0.00 N ATOM 0 H LYS A 12 -14.203 -0.209 -12.631 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.573 -0.848 -11.875 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.594 1.222 -13.920 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.000 0.494 -13.950 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.315 -1.808 -13.952 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.688 -0.842 -14.452 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.070 0.174 -16.258 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.019 -1.180 -15.889 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.418 -1.919 -17.710 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.031 -2.728 -16.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.672 -1.531 -17.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.876 -1.353 -16.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.154 -0.110 -17.080 1.00 0.00 H new ATOM 200 N LYS A 13 -12.419 2.022 -10.802 1.00 0.00 N ATOM 201 CA LYS A 13 -11.916 3.210 -10.047 1.00 0.00 C ATOM 202 C LYS A 13 -11.945 2.961 -8.513 1.00 0.00 C ATOM 203 O LYS A 13 -12.867 2.347 -8.016 1.00 0.00 O ATOM 204 CB LYS A 13 -12.847 4.391 -10.362 1.00 0.00 C ATOM 205 CG LYS A 13 -12.777 4.696 -11.860 1.00 0.00 C ATOM 206 CD LYS A 13 -13.894 5.676 -12.228 1.00 0.00 C ATOM 207 CE LYS A 13 -13.729 6.958 -11.411 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.426 6.834 -10.100 1.00 0.00 N ATOM 0 H LYS A 13 -13.431 1.895 -10.798 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.886 3.410 -10.344 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.870 4.150 -10.074 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.551 5.267 -9.785 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.806 5.122 -12.111 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.880 3.776 -12.436 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.858 5.903 -13.294 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.867 5.227 -12.030 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.670 7.159 -11.249 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.133 7.805 -11.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.007 7.681 -9.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.036 5.992 -10.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.722 6.743 -9.340 1.00 0.00 H new ATOM 222 N PRO A 14 -10.928 3.445 -7.777 1.00 0.00 N ATOM 223 CA PRO A 14 -10.886 3.253 -6.319 1.00 0.00 C ATOM 224 C PRO A 14 -12.055 3.950 -5.633 1.00 0.00 C ATOM 225 O PRO A 14 -12.921 3.303 -5.089 1.00 0.00 O ATOM 226 CB PRO A 14 -9.572 3.919 -5.865 1.00 0.00 C ATOM 227 CG PRO A 14 -8.957 4.624 -7.106 1.00 0.00 C ATOM 228 CD PRO A 14 -9.773 4.187 -8.329 1.00 0.00 C ATOM 0 HA PRO A 14 -10.945 2.195 -6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.761 4.639 -5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.883 3.175 -5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.990 5.707 -6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.909 4.348 -7.225 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.100 5.048 -8.913 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.181 3.557 -8.993 1.00 0.00 H new ATOM 236 N SER A 15 -12.046 5.265 -5.674 1.00 0.00 N ATOM 237 CA SER A 15 -13.147 6.045 -5.031 1.00 0.00 C ATOM 238 C SER A 15 -14.476 5.305 -5.116 1.00 0.00 C ATOM 239 O SER A 15 -15.233 5.270 -4.165 1.00 0.00 O ATOM 240 CB SER A 15 -13.283 7.388 -5.765 1.00 0.00 C ATOM 241 OG SER A 15 -13.470 7.023 -7.125 1.00 0.00 O ATOM 0 H SER A 15 -11.324 5.827 -6.125 1.00 0.00 H new ATOM 0 HA SER A 15 -12.902 6.191 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.127 7.965 -5.387 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.393 8.004 -5.637 1.00 0.00 H new ATOM 0 HG SER A 15 -13.568 7.831 -7.670 1.00 0.00 H new ATOM 247 N MET A 16 -14.735 4.720 -6.252 1.00 0.00 N ATOM 248 CA MET A 16 -16.007 3.980 -6.409 1.00 0.00 C ATOM 249 C MET A 16 -15.989 2.722 -5.550 1.00 0.00 C ATOM 250 O MET A 16 -16.882 2.499 -4.757 1.00 0.00 O ATOM 251 CB MET A 16 -16.161 3.578 -7.879 1.00 0.00 C ATOM 252 CG MET A 16 -16.672 4.776 -8.680 1.00 0.00 C ATOM 253 SD MET A 16 -16.939 4.535 -10.453 1.00 0.00 S ATOM 254 CE MET A 16 -18.230 5.788 -10.660 1.00 0.00 C ATOM 0 H MET A 16 -14.124 4.724 -7.069 1.00 0.00 H new ATOM 0 HA MET A 16 -16.837 4.614 -6.097 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.204 3.241 -8.278 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.856 2.743 -7.969 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.614 5.100 -8.238 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.962 5.594 -8.554 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.550 5.812 -11.702 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.081 5.542 -10.025 1.00 0.00 H new ATOM 0 HE3 MET A 16 -17.837 6.765 -10.378 1.00 0.00 H new ATOM 264 N LEU A 17 -14.969 1.915 -5.720 1.00 0.00 N ATOM 265 CA LEU A 17 -14.892 0.677 -4.914 1.00 0.00 C ATOM 266 C LEU A 17 -14.654 1.054 -3.457 1.00 0.00 C ATOM 267 O LEU A 17 -15.428 0.712 -2.589 1.00 0.00 O ATOM 268 CB LEU A 17 -13.705 -0.168 -5.422 1.00 0.00 C ATOM 269 CG LEU A 17 -13.849 -1.662 -4.999 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.031 -1.772 -3.481 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.049 -2.323 -5.713 1.00 0.00 C ATOM 0 H LEU A 17 -14.201 2.065 -6.375 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.818 0.108 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -13.646 -0.100 -6.508 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.773 0.236 -5.026 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.937 -2.183 -5.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.130 -2.821 -3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.164 -1.343 -2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.928 -1.230 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.129 -3.365 -5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -15.965 -1.794 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -14.901 -2.277 -6.792 1.00 0.00 H new ATOM 283 N LYS A 18 -13.568 1.761 -3.229 1.00 0.00 N ATOM 284 CA LYS A 18 -13.226 2.193 -1.846 1.00 0.00 C ATOM 285 C LYS A 18 -14.487 2.510 -1.048 1.00 0.00 C ATOM 286 O LYS A 18 -14.628 2.107 0.088 1.00 0.00 O ATOM 287 CB LYS A 18 -12.371 3.468 -1.943 1.00 0.00 C ATOM 288 CG LYS A 18 -11.838 3.842 -0.552 1.00 0.00 C ATOM 289 CD LYS A 18 -10.867 2.762 -0.057 1.00 0.00 C ATOM 290 CE LYS A 18 -9.671 3.440 0.613 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.874 2.447 1.388 1.00 0.00 N ATOM 0 H LYS A 18 -12.907 2.054 -3.948 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.688 1.390 -1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.540 3.309 -2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.966 4.287 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.332 4.807 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.667 3.947 0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.368 2.099 0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.532 2.145 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.042 3.910 -0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.019 4.232 1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.066 2.924 1.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.473 2.018 2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.526 1.705 0.747 1.00 0.00 H new ATOM 305 N LYS A 19 -15.381 3.235 -1.652 1.00 0.00 N ATOM 306 CA LYS A 19 -16.621 3.574 -0.940 1.00 0.00 C ATOM 307 C LYS A 19 -17.516 2.345 -0.842 1.00 0.00 C ATOM 308 O LYS A 19 -18.101 2.072 0.189 1.00 0.00 O ATOM 309 CB LYS A 19 -17.358 4.666 -1.732 1.00 0.00 C ATOM 310 CG LYS A 19 -18.412 5.314 -0.830 1.00 0.00 C ATOM 311 CD LYS A 19 -19.529 5.899 -1.699 1.00 0.00 C ATOM 312 CE LYS A 19 -18.940 6.958 -2.634 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.988 7.939 -3.037 1.00 0.00 N ATOM 0 H LYS A 19 -15.301 3.601 -2.601 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.382 3.925 0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.651 5.417 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.831 4.236 -2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.821 4.576 -0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.957 6.098 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.005 5.109 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.301 6.342 -1.070 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.121 7.476 -2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.523 6.478 -3.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.572 8.651 -3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -20.757 7.442 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.367 8.409 -2.190 1.00 0.00 H new ATOM 327 N HIS A 20 -17.581 1.606 -1.920 1.00 0.00 N ATOM 328 CA HIS A 20 -18.425 0.392 -1.922 1.00 0.00 C ATOM 329 C HIS A 20 -18.016 -0.556 -0.810 1.00 0.00 C ATOM 330 O HIS A 20 -18.836 -0.985 -0.023 1.00 0.00 O ATOM 331 CB HIS A 20 -18.232 -0.337 -3.253 1.00 0.00 C ATOM 332 CG HIS A 20 -19.052 -1.611 -3.238 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.102 -1.833 -3.930 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.848 -2.754 -2.499 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.565 -2.999 -3.686 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.820 -3.613 -2.797 1.00 0.00 N ATOM 0 H HIS A 20 -17.086 1.796 -2.791 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.462 0.693 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.542 0.301 -4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.178 -0.569 -3.407 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.514 -1.171 -4.587 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.042 -2.924 -1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.446 -3.420 -4.147 1.00 0.00 H new ATOM 344 N ILE A 21 -16.746 -0.869 -0.761 1.00 0.00 N ATOM 345 CA ILE A 21 -16.281 -1.794 0.300 1.00 0.00 C ATOM 346 C ILE A 21 -16.552 -1.213 1.686 1.00 0.00 C ATOM 347 O ILE A 21 -16.800 -1.945 2.625 1.00 0.00 O ATOM 348 CB ILE A 21 -14.775 -2.063 0.128 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.447 -3.447 0.672 1.00 0.00 C ATOM 350 CG2 ILE A 21 -13.963 -1.033 0.929 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.722 -4.493 -0.409 1.00 0.00 C ATOM 0 H ILE A 21 -16.027 -0.528 -1.400 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.831 -2.731 0.209 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.524 -1.995 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.402 -3.491 0.980 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.049 -3.655 1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -12.899 -1.230 0.802 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.192 -0.030 0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.222 -1.107 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.488 -5.485 -0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.773 -4.453 -0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.101 -4.287 -1.281 1.00 0.00 H new ATOM 363 N ARG A 22 -16.517 0.089 1.791 1.00 0.00 N ATOM 364 CA ARG A 22 -16.773 0.710 3.112 1.00 0.00 C ATOM 365 C ARG A 22 -18.250 0.638 3.453 1.00 0.00 C ATOM 366 O ARG A 22 -18.630 0.793 4.588 1.00 0.00 O ATOM 367 CB ARG A 22 -16.349 2.187 3.052 1.00 0.00 C ATOM 368 CG ARG A 22 -14.830 2.284 3.225 1.00 0.00 C ATOM 369 CD ARG A 22 -14.422 3.760 3.245 1.00 0.00 C ATOM 370 NE ARG A 22 -14.991 4.405 4.463 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.712 5.655 4.716 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.494 5.973 5.061 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.661 6.546 4.617 1.00 0.00 N ATOM 0 H ARG A 22 -16.325 0.737 1.027 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.206 0.176 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.647 2.625 2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.853 2.754 3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.525 1.797 4.151 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.325 1.765 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.336 3.850 3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.785 4.263 2.349 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.593 3.874 5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.778 5.250 5.129 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.258 6.945 5.262 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.602 6.261 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.461 7.527 4.811 1.00 0.00 H new ATOM 387 N THR A 23 -19.063 0.398 2.464 1.00 0.00 N ATOM 388 CA THR A 23 -20.513 0.318 2.742 1.00 0.00 C ATOM 389 C THR A 23 -20.864 -1.001 3.426 1.00 0.00 C ATOM 390 O THR A 23 -21.904 -1.119 4.046 1.00 0.00 O ATOM 391 CB THR A 23 -21.275 0.418 1.416 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.566 1.373 0.651 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.654 1.059 1.634 1.00 0.00 C ATOM 0 H THR A 23 -18.788 0.256 1.492 1.00 0.00 H new ATOM 0 HA THR A 23 -20.792 1.136 3.407 1.00 0.00 H new ATOM 0 HB THR A 23 -21.372 -0.571 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 23 -19.748 0.966 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.181 1.122 0.682 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.232 0.450 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.529 2.060 2.046 1.00 0.00 H new ATOM 401 N HIS A 24 -19.994 -1.973 3.307 1.00 0.00 N ATOM 402 CA HIS A 24 -20.282 -3.281 3.955 1.00 0.00 C ATOM 403 C HIS A 24 -20.017 -3.183 5.452 1.00 0.00 C ATOM 404 O HIS A 24 -20.050 -4.171 6.158 1.00 0.00 O ATOM 405 CB HIS A 24 -19.341 -4.351 3.372 1.00 0.00 C ATOM 406 CG HIS A 24 -19.898 -4.884 2.048 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.888 -5.693 1.919 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.455 -4.654 0.762 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.080 -5.976 0.680 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.215 -5.353 -0.067 1.00 0.00 N ATOM 0 H HIS A 24 -19.112 -1.917 2.797 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.324 -3.546 3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.350 -3.926 3.213 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.226 -5.170 4.082 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.444 -6.059 2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.631 -4.015 0.480 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -21.850 -6.637 0.311 1.00 0.00 H new ATOM 418 N THR A 25 -19.760 -1.984 5.908 1.00 0.00 N ATOM 419 CA THR A 25 -19.490 -1.792 7.345 1.00 0.00 C ATOM 420 C THR A 25 -20.778 -1.497 8.089 1.00 0.00 C ATOM 421 O THR A 25 -21.614 -2.359 8.271 1.00 0.00 O ATOM 422 CB THR A 25 -18.562 -0.582 7.475 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.216 0.454 6.791 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.258 -0.803 6.695 1.00 0.00 C ATOM 0 H THR A 25 -19.728 -1.137 5.340 1.00 0.00 H new ATOM 0 HA THR A 25 -19.041 -2.692 7.765 1.00 0.00 H new ATOM 0 HB THR A 25 -18.345 -0.391 8.526 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.638 0.789 6.074 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.616 0.071 6.804 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.744 -1.681 7.086 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.486 -0.956 5.640 1.00 0.00 H new ATOM 432 N ASP A 26 -20.904 -0.280 8.505 1.00 0.00 N ATOM 433 CA ASP A 26 -22.115 0.129 9.240 1.00 0.00 C ATOM 434 C ASP A 26 -22.334 1.608 9.021 1.00 0.00 C ATOM 435 O ASP A 26 -22.885 2.301 9.853 1.00 0.00 O ATOM 436 CB ASP A 26 -21.905 -0.137 10.738 1.00 0.00 C ATOM 437 CG ASP A 26 -22.059 -1.635 11.011 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.051 -2.312 10.903 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.178 -2.016 11.312 1.00 0.00 O ATOM 0 H ASP A 26 -20.212 0.456 8.366 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.980 -0.433 8.887 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.915 0.200 11.044 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.629 0.428 11.325 1.00 0.00 H new ATOM 444 N VAL A 27 -21.890 2.054 7.886 1.00 0.00 N ATOM 445 CA VAL A 27 -22.037 3.487 7.541 1.00 0.00 C ATOM 446 C VAL A 27 -23.327 3.745 6.754 1.00 0.00 C ATOM 447 O VAL A 27 -23.331 4.442 5.762 1.00 0.00 O ATOM 448 CB VAL A 27 -20.815 3.884 6.694 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.730 2.978 5.463 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.944 5.345 6.253 1.00 0.00 C ATOM 0 H VAL A 27 -21.428 1.483 7.178 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.094 4.081 8.453 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.910 3.769 7.290 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.864 3.259 4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.629 1.940 5.781 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.636 3.088 4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.077 5.622 5.654 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.850 5.467 5.659 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.997 5.987 7.132 1.00 0.00 H new ATOM 460 N ARG A 28 -24.397 3.166 7.231 1.00 0.00 N ATOM 461 CA ARG A 28 -25.716 3.337 6.562 1.00 0.00 C ATOM 462 C ARG A 28 -26.708 4.032 7.524 1.00 0.00 C ATOM 463 O ARG A 28 -27.444 3.370 8.225 1.00 0.00 O ATOM 464 CB ARG A 28 -26.268 1.938 6.255 1.00 0.00 C ATOM 465 CG ARG A 28 -25.546 1.350 5.040 1.00 0.00 C ATOM 466 CD ARG A 28 -25.496 -0.174 5.174 1.00 0.00 C ATOM 467 NE ARG A 28 -24.716 -0.528 6.393 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.007 -1.621 7.044 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.260 -1.896 7.286 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.036 -2.402 7.429 1.00 0.00 N ATOM 0 H ARG A 28 -24.412 2.577 8.063 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.597 3.935 5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.135 1.287 7.119 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.339 1.994 6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.065 1.630 4.123 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.536 1.754 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.506 -0.579 5.242 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.034 -0.615 4.290 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.962 0.078 6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.992 -1.261 6.968 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.507 -2.746 7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.069 -2.154 7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.244 -3.261 7.939 1.00 0.00 H new ATOM 484 N PRO A 29 -26.707 5.360 7.558 1.00 0.00 N ATOM 485 CA PRO A 29 -27.616 6.099 8.445 1.00 0.00 C ATOM 486 C PRO A 29 -29.090 5.859 8.105 1.00 0.00 C ATOM 487 O PRO A 29 -29.924 5.798 8.983 1.00 0.00 O ATOM 488 CB PRO A 29 -27.263 7.584 8.226 1.00 0.00 C ATOM 489 CG PRO A 29 -26.067 7.638 7.231 1.00 0.00 C ATOM 490 CD PRO A 29 -25.810 6.202 6.746 1.00 0.00 C ATOM 0 HA PRO A 29 -27.493 5.775 9.478 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.119 8.127 7.826 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.998 8.059 9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.296 8.292 6.390 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.180 8.044 7.718 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.027 6.099 5.683 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.767 5.918 6.887 1.00 0.00 H new ATOM 498 N TYR A 30 -29.386 5.730 6.841 1.00 0.00 N ATOM 499 CA TYR A 30 -30.804 5.495 6.448 1.00 0.00 C ATOM 500 C TYR A 30 -31.293 4.136 6.951 1.00 0.00 C ATOM 501 O TYR A 30 -30.867 3.111 6.465 1.00 0.00 O ATOM 502 CB TYR A 30 -30.888 5.517 4.913 1.00 0.00 C ATOM 503 CG TYR A 30 -30.502 6.909 4.404 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.322 7.994 4.644 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.333 7.097 3.695 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.978 9.247 4.181 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.989 8.352 3.234 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.809 9.436 3.473 1.00 0.00 C ATOM 509 OH TYR A 30 -29.465 10.690 3.010 1.00 0.00 O ATOM 0 H TYR A 30 -28.717 5.776 6.072 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.430 6.272 6.888 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.222 4.765 4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.898 5.266 4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.239 7.860 5.198 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.683 6.257 3.500 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.629 10.087 4.374 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.071 8.487 2.682 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.610 10.640 2.534 1.00 0.00 H new ATOM 519 N HIS A 31 -32.183 4.161 7.921 1.00 0.00 N ATOM 520 CA HIS A 31 -32.720 2.879 8.480 1.00 0.00 C ATOM 521 C HIS A 31 -34.236 2.806 8.326 1.00 0.00 C ATOM 522 O HIS A 31 -34.930 3.770 8.585 1.00 0.00 O ATOM 523 CB HIS A 31 -32.389 2.832 9.980 1.00 0.00 C ATOM 524 CG HIS A 31 -30.872 2.814 10.172 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.035 3.787 10.685 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.124 1.854 9.881 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.758 3.330 10.672 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -28.910 2.114 10.154 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.557 5.010 8.346 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.270 2.045 7.942 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.819 3.697 10.485 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.833 1.946 10.433 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -30.331 4.704 11.020 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.466 0.923 9.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.854 3.824 10.997 1.00 0.00 H new ATOM 536 N CYS A 32 -34.734 1.664 7.908 1.00 0.00 N ATOM 537 CA CYS A 32 -36.206 1.547 7.746 1.00 0.00 C ATOM 538 C CYS A 32 -36.901 1.822 9.077 1.00 0.00 C ATOM 539 O CYS A 32 -36.379 1.501 10.127 1.00 0.00 O ATOM 540 CB CYS A 32 -36.561 0.117 7.293 1.00 0.00 C ATOM 541 SG CYS A 32 -38.282 -0.405 7.551 1.00 0.00 S ATOM 0 H CYS A 32 -34.193 0.830 7.679 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.537 2.271 7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.332 0.028 6.231 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.909 -0.580 7.819 1.00 0.00 H new ATOM 546 N THR A 33 -38.064 2.410 9.016 1.00 0.00 N ATOM 547 CA THR A 33 -38.792 2.704 10.276 1.00 0.00 C ATOM 548 C THR A 33 -39.456 1.443 10.829 1.00 0.00 C ATOM 549 O THR A 33 -40.272 1.508 11.726 1.00 0.00 O ATOM 550 CB THR A 33 -39.871 3.755 9.979 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.192 4.809 9.326 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.404 4.386 11.277 1.00 0.00 C ATOM 0 H THR A 33 -38.535 2.696 8.158 1.00 0.00 H new ATOM 0 HA THR A 33 -38.086 3.074 11.019 1.00 0.00 H new ATOM 0 HB THR A 33 -40.686 3.296 9.419 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.829 5.520 9.104 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.167 5.126 11.035 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.839 3.610 11.907 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.585 4.869 11.810 1.00 0.00 H new ATOM 560 N TYR A 34 -39.087 0.316 10.275 1.00 0.00 N ATOM 561 CA TYR A 34 -39.674 -0.971 10.745 1.00 0.00 C ATOM 562 C TYR A 34 -38.591 -2.042 10.831 1.00 0.00 C ATOM 563 O TYR A 34 -38.211 -2.462 11.906 1.00 0.00 O ATOM 564 CB TYR A 34 -40.741 -1.440 9.737 1.00 0.00 C ATOM 565 CG TYR A 34 -41.792 -0.344 9.527 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.521 0.750 8.727 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.041 -0.454 10.104 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.487 1.713 8.507 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.004 0.510 9.883 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.734 1.600 9.083 1.00 0.00 C ATOM 571 OH TYR A 34 -44.696 2.565 8.864 1.00 0.00 O ATOM 0 H TYR A 34 -38.406 0.233 9.520 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.117 -0.817 11.729 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.269 -1.688 8.786 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.221 -2.349 10.101 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.548 0.853 8.271 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.267 -1.302 10.734 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.263 2.562 7.878 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.977 0.410 10.341 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.372 2.218 8.245 1.00 0.00 H new ATOM 581 N CYS A 35 -38.115 -2.463 9.690 1.00 0.00 N ATOM 582 CA CYS A 35 -37.055 -3.508 9.673 1.00 0.00 C ATOM 583 C CYS A 35 -35.806 -3.033 10.393 1.00 0.00 C ATOM 584 O CYS A 35 -35.827 -2.057 11.116 1.00 0.00 O ATOM 585 CB CYS A 35 -36.652 -3.783 8.213 1.00 0.00 C ATOM 586 SG CYS A 35 -37.942 -4.179 7.034 1.00 0.00 S ATOM 0 H CYS A 35 -38.414 -2.129 8.774 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.451 -4.397 10.165 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.123 -2.905 7.844 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.939 -4.608 8.215 1.00 0.00 H new ATOM 591 N ASN A 36 -34.739 -3.754 10.171 1.00 0.00 N ATOM 592 CA ASN A 36 -33.450 -3.404 10.805 1.00 0.00 C ATOM 593 C ASN A 36 -32.415 -3.175 9.716 1.00 0.00 C ATOM 594 O ASN A 36 -31.249 -2.963 9.988 1.00 0.00 O ATOM 595 CB ASN A 36 -32.998 -4.580 11.681 1.00 0.00 C ATOM 596 CG ASN A 36 -31.800 -4.148 12.530 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.715 -4.682 12.410 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.952 -3.184 13.397 1.00 0.00 N ATOM 0 H ASN A 36 -34.713 -4.578 9.570 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.559 -2.505 11.411 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.816 -4.904 12.324 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.727 -5.431 11.056 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.163 -2.883 13.969 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.860 -2.732 13.503 1.00 0.00 H new ATOM 605 N PHE A 37 -32.876 -3.224 8.489 1.00 0.00 N ATOM 606 CA PHE A 37 -31.959 -3.016 7.349 1.00 0.00 C ATOM 607 C PHE A 37 -31.634 -1.543 7.198 1.00 0.00 C ATOM 608 O PHE A 37 -32.388 -0.691 7.640 1.00 0.00 O ATOM 609 CB PHE A 37 -32.657 -3.505 6.072 1.00 0.00 C ATOM 610 CG PHE A 37 -31.601 -3.909 5.041 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.935 -5.119 5.151 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.299 -3.070 3.985 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.984 -5.479 4.217 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.348 -3.433 3.052 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.691 -4.636 3.170 1.00 0.00 C ATOM 0 H PHE A 37 -33.849 -3.400 8.238 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.034 -3.567 7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.303 -4.353 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.294 -2.718 5.668 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.161 -5.784 5.971 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.811 -2.124 3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.469 -6.424 4.308 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.120 -2.772 2.229 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.946 -4.918 2.441 1.00 0.00 H new ATOM 625 N SER A 38 -30.521 -1.261 6.575 1.00 0.00 N ATOM 626 CA SER A 38 -30.134 0.148 6.390 1.00 0.00 C ATOM 627 C SER A 38 -29.525 0.374 5.016 1.00 0.00 C ATOM 628 O SER A 38 -29.003 -0.541 4.408 1.00 0.00 O ATOM 629 CB SER A 38 -29.099 0.491 7.460 1.00 0.00 C ATOM 630 OG SER A 38 -29.133 1.906 7.531 1.00 0.00 O ATOM 0 H SER A 38 -29.873 -1.949 6.191 1.00 0.00 H new ATOM 0 HA SER A 38 -31.018 0.780 6.475 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.351 0.037 8.419 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.108 0.129 7.187 1.00 0.00 H new ATOM 0 HG SER A 38 -28.583 2.209 8.283 1.00 0.00 H new ATOM 636 N PHE A 39 -29.610 1.596 4.556 1.00 0.00 N ATOM 637 CA PHE A 39 -29.051 1.932 3.226 1.00 0.00 C ATOM 638 C PHE A 39 -28.071 3.094 3.328 1.00 0.00 C ATOM 639 O PHE A 39 -28.073 3.834 4.291 1.00 0.00 O ATOM 640 CB PHE A 39 -30.217 2.344 2.324 1.00 0.00 C ATOM 641 CG PHE A 39 -31.383 1.375 2.540 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.261 1.557 3.595 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.574 0.303 1.685 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.311 0.683 3.790 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.627 -0.569 1.882 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.494 -0.378 2.934 1.00 0.00 C ATOM 0 H PHE A 39 -30.046 2.374 5.051 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.520 1.069 2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.528 3.363 2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.907 2.332 1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.123 2.389 4.270 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.896 0.148 0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.990 0.832 4.616 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.770 -1.402 1.210 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.317 -1.060 3.087 1.00 0.00 H new ATOM 656 N LYS A 40 -27.248 3.225 2.331 1.00 0.00 N ATOM 657 CA LYS A 40 -26.255 4.322 2.332 1.00 0.00 C ATOM 658 C LYS A 40 -26.813 5.553 1.628 1.00 0.00 C ATOM 659 O LYS A 40 -26.278 6.636 1.755 1.00 0.00 O ATOM 660 CB LYS A 40 -25.028 3.809 1.562 1.00 0.00 C ATOM 661 CG LYS A 40 -23.989 4.930 1.367 1.00 0.00 C ATOM 662 CD LYS A 40 -23.608 5.517 2.724 1.00 0.00 C ATOM 663 CE LYS A 40 -22.267 6.246 2.596 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.171 5.276 2.315 1.00 0.00 N ATOM 0 H LYS A 40 -27.222 2.616 1.513 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.002 4.605 3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.575 2.979 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.339 3.424 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.103 4.536 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.397 5.710 0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.380 6.207 3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.536 4.725 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.322 6.984 1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.053 6.790 3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.280 5.633 2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.401 4.358 2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.066 5.159 1.287 1.00 0.00 H new ATOM 678 N THR A 41 -27.889 5.360 0.909 1.00 0.00 N ATOM 679 CA THR A 41 -28.506 6.501 0.184 1.00 0.00 C ATOM 680 C THR A 41 -29.994 6.613 0.473 1.00 0.00 C ATOM 681 O THR A 41 -30.633 5.658 0.869 1.00 0.00 O ATOM 682 CB THR A 41 -28.314 6.257 -1.311 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.321 5.331 -1.671 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.990 5.515 -1.570 1.00 0.00 C ATOM 0 H THR A 41 -28.362 4.464 0.795 1.00 0.00 H new ATOM 0 HA THR A 41 -28.031 7.426 0.510 1.00 0.00 H new ATOM 0 HB THR A 41 -28.336 7.204 -1.850 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.254 5.131 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.869 5.349 -2.641 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.158 6.114 -1.199 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.004 4.555 -1.054 1.00 0.00 H new ATOM 692 N LYS A 42 -30.517 7.790 0.267 1.00 0.00 N ATOM 693 CA LYS A 42 -31.953 8.009 0.515 1.00 0.00 C ATOM 694 C LYS A 42 -32.787 7.436 -0.621 1.00 0.00 C ATOM 695 O LYS A 42 -33.979 7.246 -0.485 1.00 0.00 O ATOM 696 CB LYS A 42 -32.196 9.523 0.595 1.00 0.00 C ATOM 697 CG LYS A 42 -33.514 9.789 1.326 1.00 0.00 C ATOM 698 CD LYS A 42 -33.697 11.300 1.486 1.00 0.00 C ATOM 699 CE LYS A 42 -35.018 11.575 2.204 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.817 12.563 3.301 1.00 0.00 N ATOM 0 H LYS A 42 -30.003 8.607 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.241 7.514 1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.372 10.007 1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.231 9.950 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.348 9.366 0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.508 9.305 2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -32.867 11.720 2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.693 11.784 0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.753 11.955 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.418 10.646 2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.723 12.740 3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.131 12.186 3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.456 13.454 2.904 1.00 0.00 H new ATOM 714 N GLY A 43 -32.143 7.171 -1.725 1.00 0.00 N ATOM 715 CA GLY A 43 -32.887 6.607 -2.886 1.00 0.00 C ATOM 716 C GLY A 43 -33.405 5.206 -2.555 1.00 0.00 C ATOM 717 O GLY A 43 -34.593 4.954 -2.599 1.00 0.00 O ATOM 0 H GLY A 43 -31.145 7.319 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.722 7.259 -3.143 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.235 6.564 -3.758 1.00 0.00 H new ATOM 721 N ASN A 44 -32.502 4.323 -2.230 1.00 0.00 N ATOM 722 CA ASN A 44 -32.919 2.945 -1.896 1.00 0.00 C ATOM 723 C ASN A 44 -34.017 2.948 -0.841 1.00 0.00 C ATOM 724 O ASN A 44 -34.847 2.061 -0.803 1.00 0.00 O ATOM 725 CB ASN A 44 -31.704 2.195 -1.338 1.00 0.00 C ATOM 726 CG ASN A 44 -30.813 1.740 -2.492 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.268 1.529 -3.599 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.536 1.578 -2.278 1.00 0.00 N ATOM 0 H ASN A 44 -31.499 4.501 -2.183 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.302 2.463 -2.796 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.142 2.841 -0.664 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.031 1.334 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.926 1.276 -3.038 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.148 1.753 -1.351 1.00 0.00 H new ATOM 735 N LEU A 45 -34.004 3.944 0.002 1.00 0.00 N ATOM 736 CA LEU A 45 -35.039 4.014 1.054 1.00 0.00 C ATOM 737 C LEU A 45 -36.420 4.050 0.409 1.00 0.00 C ATOM 738 O LEU A 45 -37.237 3.179 0.635 1.00 0.00 O ATOM 739 CB LEU A 45 -34.810 5.309 1.856 1.00 0.00 C ATOM 740 CG LEU A 45 -35.465 5.213 3.256 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.967 4.896 3.120 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.761 4.121 4.094 1.00 0.00 C ATOM 0 H LEU A 45 -33.324 4.704 0.003 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.979 3.144 1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.741 5.492 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.226 6.157 1.312 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.356 6.171 3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.416 4.831 4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.456 5.687 2.551 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.093 3.945 2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.227 4.060 5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.852 3.160 3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.707 4.373 4.208 1.00 0.00 H new ATOM 754 N THR A 46 -36.657 5.056 -0.390 1.00 0.00 N ATOM 755 CA THR A 46 -37.978 5.153 -1.053 1.00 0.00 C ATOM 756 C THR A 46 -38.293 3.855 -1.780 1.00 0.00 C ATOM 757 O THR A 46 -39.437 3.459 -1.889 1.00 0.00 O ATOM 758 CB THR A 46 -37.922 6.289 -2.078 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.431 7.411 -1.370 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.334 6.697 -2.521 1.00 0.00 C ATOM 0 H THR A 46 -35.998 5.804 -0.607 1.00 0.00 H new ATOM 0 HA THR A 46 -38.748 5.342 -0.305 1.00 0.00 H new ATOM 0 HB THR A 46 -37.328 5.980 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.369 8.179 -1.976 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.268 7.505 -3.249 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.835 5.841 -2.974 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.904 7.034 -1.655 1.00 0.00 H new ATOM 768 N LYS A 47 -37.263 3.217 -2.266 1.00 0.00 N ATOM 769 CA LYS A 47 -37.468 1.940 -2.993 1.00 0.00 C ATOM 770 C LYS A 47 -37.981 0.856 -2.050 1.00 0.00 C ATOM 771 O LYS A 47 -38.816 0.055 -2.419 1.00 0.00 O ATOM 772 CB LYS A 47 -36.117 1.494 -3.569 1.00 0.00 C ATOM 773 CG LYS A 47 -36.358 0.514 -4.719 1.00 0.00 C ATOM 774 CD LYS A 47 -35.015 0.147 -5.353 1.00 0.00 C ATOM 775 CE LYS A 47 -34.874 0.880 -6.688 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.290 2.304 -6.546 1.00 0.00 N ATOM 0 H LYS A 47 -36.294 3.526 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.203 2.091 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.556 2.359 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.516 1.021 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.858 -0.382 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.016 0.962 -5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.197 0.420 -4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.954 -0.930 -5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -33.841 0.829 -7.031 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.486 0.390 -7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.017 2.832 -7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.322 2.354 -6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.822 2.721 -5.716 1.00 0.00 H new ATOM 790 N HIS A 48 -37.469 0.847 -0.848 1.00 0.00 N ATOM 791 CA HIS A 48 -37.920 -0.180 0.123 1.00 0.00 C ATOM 792 C HIS A 48 -39.300 0.164 0.674 1.00 0.00 C ATOM 793 O HIS A 48 -40.201 -0.649 0.648 1.00 0.00 O ATOM 794 CB HIS A 48 -36.922 -0.228 1.289 1.00 0.00 C ATOM 795 CG HIS A 48 -37.483 -1.127 2.392 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.820 -2.350 2.238 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.736 -0.846 3.731 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.252 -2.849 3.333 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.221 -1.957 4.295 1.00 0.00 N ATOM 0 H HIS A 48 -36.766 1.501 -0.503 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.973 -1.144 -0.384 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.961 -0.610 0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.747 0.776 1.675 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.753 -2.861 1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.570 0.100 4.226 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.596 -3.866 3.450 1.00 0.00 H new ATOM 807 N MET A 49 -39.439 1.365 1.164 1.00 0.00 N ATOM 808 CA MET A 49 -40.753 1.775 1.718 1.00 0.00 C ATOM 809 C MET A 49 -41.850 1.626 0.672 1.00 0.00 C ATOM 810 O MET A 49 -43.009 1.466 1.000 1.00 0.00 O ATOM 811 CB MET A 49 -40.663 3.248 2.141 1.00 0.00 C ATOM 812 CG MET A 49 -39.974 3.337 3.504 1.00 0.00 C ATOM 813 SD MET A 49 -40.936 2.839 4.954 1.00 0.00 S ATOM 814 CE MET A 49 -41.292 4.502 5.572 1.00 0.00 C ATOM 0 H MET A 49 -38.705 2.072 1.203 1.00 0.00 H new ATOM 0 HA MET A 49 -40.996 1.140 2.570 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.104 3.819 1.399 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.660 3.685 2.195 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.075 2.722 3.468 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.650 4.367 3.652 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.889 4.432 6.482 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.356 5.017 5.790 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.846 5.060 4.817 1.00 0.00 H new ATOM 824 N LYS A 50 -41.464 1.679 -0.575 1.00 0.00 N ATOM 825 CA LYS A 50 -42.472 1.543 -1.656 1.00 0.00 C ATOM 826 C LYS A 50 -43.176 0.193 -1.558 1.00 0.00 C ATOM 827 O LYS A 50 -44.388 0.119 -1.554 1.00 0.00 O ATOM 828 CB LYS A 50 -41.739 1.637 -3.010 1.00 0.00 C ATOM 829 CG LYS A 50 -42.703 1.298 -4.159 1.00 0.00 C ATOM 830 CD LYS A 50 -43.975 2.138 -4.024 1.00 0.00 C ATOM 831 CE LYS A 50 -44.676 2.209 -5.382 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.810 2.896 -6.381 1.00 0.00 N ATOM 0 H LYS A 50 -40.501 1.810 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.218 2.332 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.338 2.641 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.892 0.951 -3.022 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.225 1.495 -5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.951 0.237 -4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -44.639 1.697 -3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.728 3.141 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.913 1.203 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -45.621 2.743 -5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.406 3.354 -7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.230 3.615 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.189 2.199 -6.839 1.00 0.00 H new ATOM 846 N SER A 51 -42.398 -0.852 -1.479 1.00 0.00 N ATOM 847 CA SER A 51 -43.000 -2.206 -1.380 1.00 0.00 C ATOM 848 C SER A 51 -44.144 -2.217 -0.374 1.00 0.00 C ATOM 849 O SER A 51 -44.135 -1.478 0.590 1.00 0.00 O ATOM 850 CB SER A 51 -41.916 -3.182 -0.906 1.00 0.00 C ATOM 851 OG SER A 51 -42.466 -4.466 -1.163 1.00 0.00 O ATOM 0 H SER A 51 -41.378 -0.825 -1.479 1.00 0.00 H new ATOM 0 HA SER A 51 -43.390 -2.496 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.982 -3.033 -1.448 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.695 -3.048 0.153 1.00 0.00 H new ATOM 0 HG SER A 51 -41.828 -5.157 -0.887 1.00 0.00 H new ATOM 857 N LYS A 52 -45.111 -3.060 -0.616 1.00 0.00 N ATOM 858 CA LYS A 52 -46.262 -3.133 0.318 1.00 0.00 C ATOM 859 C LYS A 52 -45.875 -3.866 1.596 1.00 0.00 C ATOM 860 O LYS A 52 -46.720 -4.393 2.293 1.00 0.00 O ATOM 861 CB LYS A 52 -47.396 -3.906 -0.372 1.00 0.00 C ATOM 862 CG LYS A 52 -47.566 -3.379 -1.798 1.00 0.00 C ATOM 863 CD LYS A 52 -48.844 -3.964 -2.401 1.00 0.00 C ATOM 864 CE LYS A 52 -48.931 -3.564 -3.875 1.00 0.00 C ATOM 865 NZ LYS A 52 -47.743 -4.064 -4.622 1.00 0.00 N ATOM 0 H LYS A 52 -45.151 -3.695 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.577 -2.122 0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.168 -4.972 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.325 -3.788 0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.617 -2.290 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.704 -3.654 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.842 -5.050 -2.306 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.717 -3.598 -1.860 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.842 -3.970 -4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -48.992 -2.479 -3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.976 -4.141 -5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -46.951 -3.401 -4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -47.472 -4.999 -4.257 1.00 0.00 H new ATOM 879 N ALA A 53 -44.602 -3.890 1.881 1.00 0.00 N ATOM 880 CA ALA A 53 -44.143 -4.583 3.109 1.00 0.00 C ATOM 881 C ALA A 53 -44.781 -3.967 4.348 1.00 0.00 C ATOM 882 O ALA A 53 -45.547 -4.610 5.039 1.00 0.00 O ATOM 883 CB ALA A 53 -42.619 -4.433 3.211 1.00 0.00 C ATOM 0 H ALA A 53 -43.867 -3.462 1.318 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.430 -5.633 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.263 -4.937 4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.150 -4.880 2.334 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.360 -3.375 3.262 1.00 0.00 H new ATOM 889 N HIS A 54 -44.455 -2.730 4.608 1.00 0.00 N ATOM 890 CA HIS A 54 -45.030 -2.063 5.791 1.00 0.00 C ATOM 891 C HIS A 54 -44.834 -0.555 5.726 1.00 0.00 C ATOM 892 O HIS A 54 -43.786 -0.049 6.076 1.00 0.00 O ATOM 893 CB HIS A 54 -44.317 -2.597 7.029 1.00 0.00 C ATOM 894 CG HIS A 54 -42.852 -2.895 6.697 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.387 -4.058 6.447 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.747 -2.045 6.657 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.125 -4.016 6.265 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.675 -2.794 6.381 1.00 0.00 N ATOM 0 H HIS A 54 -43.818 -2.162 4.050 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.100 -2.267 5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.375 -1.867 7.836 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.811 -3.502 7.382 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.950 -4.907 6.399 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.756 -0.977 6.819 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.510 -4.876 6.044 1.00 0.00 H new ATOM 906 N SER A 55 -45.854 0.131 5.276 1.00 0.00 N ATOM 907 CA SER A 55 -45.767 1.615 5.172 1.00 0.00 C ATOM 908 C SER A 55 -46.856 2.278 6.007 1.00 0.00 C ATOM 909 O SER A 55 -46.590 2.797 7.074 1.00 0.00 O ATOM 910 CB SER A 55 -45.969 2.007 3.701 1.00 0.00 C ATOM 911 OG SER A 55 -44.797 1.533 3.053 1.00 0.00 O ATOM 0 H SER A 55 -46.741 -0.274 4.977 1.00 0.00 H new ATOM 0 HA SER A 55 -44.794 1.944 5.538 1.00 0.00 H new ATOM 0 HB2 SER A 55 -46.867 1.549 3.286 1.00 0.00 H new ATOM 0 HB3 SER A 55 -46.079 3.085 3.587 1.00 0.00 H new ATOM 0 HG SER A 55 -44.694 1.986 2.190 1.00 0.00 H new ATOM 917 N LYS A 56 -48.061 2.248 5.503 1.00 0.00 N ATOM 918 CA LYS A 56 -49.190 2.871 6.249 1.00 0.00 C ATOM 919 C LYS A 56 -50.429 1.979 6.192 1.00 0.00 C ATOM 920 O LYS A 56 -51.537 2.455 6.048 1.00 0.00 O ATOM 921 CB LYS A 56 -49.517 4.224 5.590 1.00 0.00 C ATOM 922 CG LYS A 56 -48.487 5.265 6.038 1.00 0.00 C ATOM 923 CD LYS A 56 -48.978 5.933 7.325 1.00 0.00 C ATOM 924 CE LYS A 56 -47.796 6.602 8.029 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.234 7.218 9.313 1.00 0.00 N ATOM 0 H LYS A 56 -48.311 1.821 4.611 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.903 3.004 7.292 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.504 4.126 4.505 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.521 4.545 5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.521 4.790 6.206 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.343 6.012 5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.745 6.672 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -49.435 5.193 7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -47.015 5.866 8.220 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -47.364 7.365 7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.420 7.668 9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -48.963 7.935 9.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.625 6.482 9.935 1.00 0.00 H new ATOM 939 N LYS A 57 -50.216 0.696 6.310 1.00 0.00 N ATOM 940 CA LYS A 57 -51.362 -0.240 6.267 1.00 0.00 C ATOM 941 C LYS A 57 -52.411 0.137 7.308 1.00 0.00 C ATOM 942 O LYS A 57 -52.197 -0.233 8.451 1.00 0.00 O ATOM 943 CB LYS A 57 -50.845 -1.651 6.575 1.00 0.00 C ATOM 944 CG LYS A 57 -49.942 -2.114 5.431 1.00 0.00 C ATOM 945 CD LYS A 57 -49.226 -3.403 5.845 1.00 0.00 C ATOM 946 CE LYS A 57 -50.268 -4.484 6.140 1.00 0.00 C ATOM 947 NZ LYS A 57 -49.672 -5.841 5.976 1.00 0.00 N ATOM 948 OXT LYS A 57 -53.370 0.774 6.904 1.00 0.00 O ATOM 0 H LYS A 57 -49.301 0.263 6.433 1.00 0.00 H new ATOM 0 HA LYS A 57 -51.820 -0.196 5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -50.292 -1.652 7.514 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -51.681 -2.340 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.533 -2.285 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -49.213 -1.340 5.191 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.557 -3.733 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.610 -3.224 6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -50.645 -4.366 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -51.119 -4.370 5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -50.392 -6.563 6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.333 -5.956 4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.875 -5.952 6.634 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.070 -5.439 -2.037 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.777 -2.209 6.199 1.00 0.00 ZN