USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 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 HD1:sc= -1.86 F(o=-7.2!,f=-4.2) USER MOD Set 1.2: A 38 SER OG : rot 104:sc= -2.32! USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 175:sc= 0 (180deg=-0.0444) USER MOD Single : A 1 LYS N :NH3+ -178:sc= -1.54 (180deg=-1.58) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 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 180:sc= 0.0394 USER MOD Single : A 25 THR OG1 : rot -106:sc= -0.0114 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 :FLIP amide:sc= -0.356! C(o=-1.7!,f=-0.36!) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -0.053 (180deg=-0.414) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= -3.02! (180deg=-4.3!) USER MOD Single : A 44 ASN : amide:sc= -0.0198 K(o=-0.02,f=-1.4!) USER MOD Single : A 46 THR OG1 : rot 79:sc= 0.583 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -153:sc= -1.28 (180deg=-1.85) USER MOD Single : A 51 SER OG : rot 180:sc= 0.202 USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= -0.0262 (180deg=-0.507) USER MOD Single : A 55 SER OG : rot -95:sc= -0.0327 USER MOD Single : A 56 LYS NZ :NH3+ -112:sc= -0.824 (180deg=-2.42!) USER MOD Single : A 57 LYS NZ :NH3+ 148:sc= -0.131 (180deg=-0.691) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.525 -8.167 -11.579 1.00 0.00 N ATOM 2 CA LYS A 1 -12.796 -8.900 -10.318 1.00 0.00 C ATOM 3 C LYS A 1 -13.583 -8.015 -9.357 1.00 0.00 C ATOM 4 O LYS A 1 -13.411 -8.093 -8.156 1.00 0.00 O ATOM 5 CB LYS A 1 -11.471 -9.297 -9.645 1.00 0.00 C ATOM 6 CG LYS A 1 -10.625 -10.107 -10.634 1.00 0.00 C ATOM 7 CD LYS A 1 -9.656 -9.172 -11.369 1.00 0.00 C ATOM 8 CE LYS A 1 -8.376 -9.021 -10.542 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.505 -7.959 -11.119 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.018 -8.789 -12.240 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.424 -7.867 -12.006 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.942 -7.330 -11.376 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.374 -9.793 -10.556 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.929 -8.406 -9.329 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.667 -9.885 -8.749 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.069 -10.880 -10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.271 -10.614 -11.351 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.421 -9.574 -12.354 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.120 -8.198 -11.525 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.629 -8.772 -9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.837 -9.968 -10.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.641 -7.869 -10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.249 -8.212 -12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.016 -7.053 -11.119 1.00 0.00 H new ATOM 25 N TYR A 2 -14.434 -7.188 -9.902 1.00 0.00 N ATOM 26 CA TYR A 2 -15.240 -6.291 -9.034 1.00 0.00 C ATOM 27 C TYR A 2 -16.594 -6.913 -8.714 1.00 0.00 C ATOM 28 O TYR A 2 -17.618 -6.260 -8.799 1.00 0.00 O ATOM 29 CB TYR A 2 -15.471 -4.978 -9.785 1.00 0.00 C ATOM 30 CG TYR A 2 -14.123 -4.342 -10.120 1.00 0.00 C ATOM 31 CD1 TYR A 2 -13.423 -3.639 -9.162 1.00 0.00 C ATOM 32 CD2 TYR A 2 -13.590 -4.457 -11.387 1.00 0.00 C ATOM 33 CE1 TYR A 2 -12.208 -3.059 -9.466 1.00 0.00 C ATOM 34 CE2 TYR A 2 -12.375 -3.879 -11.692 1.00 0.00 C ATOM 35 CZ TYR A 2 -11.674 -3.175 -10.734 1.00 0.00 C ATOM 36 OH TYR A 2 -10.460 -2.595 -11.039 1.00 0.00 O ATOM 0 H TYR A 2 -14.603 -7.097 -10.904 1.00 0.00 H new ATOM 0 HA TYR A 2 -14.703 -6.125 -8.100 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -16.035 -5.163 -10.699 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -16.065 -4.297 -9.176 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -13.829 -3.542 -8.166 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -14.128 -5.004 -12.147 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -11.671 -2.510 -8.706 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -11.969 -3.978 -12.688 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.236 -2.778 -11.975 1.00 0.00 H new ATOM 46 N ILE A 3 -16.569 -8.168 -8.356 1.00 0.00 N ATOM 47 CA ILE A 3 -17.835 -8.872 -8.022 1.00 0.00 C ATOM 48 C ILE A 3 -17.957 -9.048 -6.507 1.00 0.00 C ATOM 49 O ILE A 3 -17.378 -9.959 -5.949 1.00 0.00 O ATOM 50 CB ILE A 3 -17.785 -10.260 -8.667 1.00 0.00 C ATOM 51 CG1 ILE A 3 -17.367 -10.145 -10.129 1.00 0.00 C ATOM 52 CG2 ILE A 3 -19.189 -10.877 -8.608 1.00 0.00 C ATOM 53 CD1 ILE A 3 -17.319 -11.545 -10.748 1.00 0.00 C ATOM 0 H ILE A 3 -15.724 -8.735 -8.281 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.684 -8.294 -8.385 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.065 -10.880 -8.133 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -18.072 -9.517 -10.673 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.390 -9.667 -10.204 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -19.171 -11.867 -9.064 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.506 -10.962 -7.568 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -19.889 -10.241 -9.150 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -17.021 -11.470 -11.794 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -16.597 -12.157 -10.208 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -18.305 -12.005 -10.684 1.00 0.00 H new ATOM 65 N CYS A 4 -18.706 -8.184 -5.855 1.00 0.00 N ATOM 66 CA CYS A 4 -18.835 -8.339 -4.383 1.00 0.00 C ATOM 67 C CYS A 4 -19.187 -9.774 -4.025 1.00 0.00 C ATOM 68 O CYS A 4 -20.252 -10.259 -4.352 1.00 0.00 O ATOM 69 CB CYS A 4 -19.941 -7.425 -3.839 1.00 0.00 C ATOM 70 SG CYS A 4 -20.516 -7.789 -2.164 1.00 0.00 S ATOM 0 H CYS A 4 -19.216 -7.404 -6.270 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.877 -8.069 -3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.580 -6.397 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.795 -7.479 -4.515 1.00 0.00 H new ATOM 75 N GLU A 5 -18.285 -10.420 -3.351 1.00 0.00 N ATOM 76 CA GLU A 5 -18.528 -11.826 -2.953 1.00 0.00 C ATOM 77 C GLU A 5 -19.790 -11.968 -2.101 1.00 0.00 C ATOM 78 O GLU A 5 -20.365 -13.036 -2.024 1.00 0.00 O ATOM 79 CB GLU A 5 -17.325 -12.305 -2.130 1.00 0.00 C ATOM 80 CG GLU A 5 -16.058 -12.186 -2.981 1.00 0.00 C ATOM 81 CD GLU A 5 -15.027 -13.209 -2.500 1.00 0.00 C ATOM 82 OE1 GLU A 5 -15.165 -13.622 -1.361 1.00 0.00 O ATOM 83 OE2 GLU A 5 -14.159 -13.518 -3.300 1.00 0.00 O ATOM 0 H GLU A 5 -17.388 -10.033 -3.058 1.00 0.00 H new ATOM 0 HA GLU A 5 -18.663 -12.422 -3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.227 -11.707 -1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -17.472 -13.338 -1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.294 -12.357 -4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.649 -11.178 -2.906 1.00 0.00 H new ATOM 90 N GLU A 6 -20.203 -10.898 -1.476 1.00 0.00 N ATOM 91 CA GLU A 6 -21.416 -10.978 -0.639 1.00 0.00 C ATOM 92 C GLU A 6 -22.679 -10.854 -1.486 1.00 0.00 C ATOM 93 O GLU A 6 -23.445 -11.790 -1.604 1.00 0.00 O ATOM 94 CB GLU A 6 -21.376 -9.830 0.377 1.00 0.00 C ATOM 95 CG GLU A 6 -22.227 -10.206 1.593 1.00 0.00 C ATOM 96 CD GLU A 6 -21.474 -11.236 2.440 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.521 -10.819 3.077 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.896 -12.380 2.404 1.00 0.00 O ATOM 0 H GLU A 6 -19.752 -9.984 -1.513 1.00 0.00 H new ATOM 0 HA GLU A 6 -21.438 -11.945 -0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -20.348 -9.635 0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -21.753 -8.913 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.444 -9.319 2.187 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -23.184 -10.615 1.269 1.00 0.00 H new ATOM 105 N CYS A 7 -22.875 -9.700 -2.063 1.00 0.00 N ATOM 106 CA CYS A 7 -24.083 -9.505 -2.903 1.00 0.00 C ATOM 107 C CYS A 7 -23.869 -10.068 -4.298 1.00 0.00 C ATOM 108 O CYS A 7 -24.642 -10.879 -4.770 1.00 0.00 O ATOM 109 CB CYS A 7 -24.351 -8.002 -3.048 1.00 0.00 C ATOM 110 SG CYS A 7 -24.188 -6.981 -1.587 1.00 0.00 S ATOM 0 H CYS A 7 -22.256 -8.893 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 7 -24.918 -10.017 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.672 -7.612 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -25.363 -7.878 -3.432 1.00 0.00 H new ATOM 115 N GLY A 8 -22.813 -9.620 -4.927 1.00 0.00 N ATOM 116 CA GLY A 8 -22.501 -10.098 -6.301 1.00 0.00 C ATOM 117 C GLY A 8 -22.565 -8.924 -7.280 1.00 0.00 C ATOM 118 O GLY A 8 -22.612 -9.112 -8.480 1.00 0.00 O ATOM 0 H GLY A 8 -22.154 -8.942 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -21.509 -10.549 -6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -23.210 -10.871 -6.598 1.00 0.00 H new ATOM 122 N ILE A 9 -22.567 -7.727 -6.742 1.00 0.00 N ATOM 123 CA ILE A 9 -22.627 -6.536 -7.617 1.00 0.00 C ATOM 124 C ILE A 9 -21.466 -6.528 -8.607 1.00 0.00 C ATOM 125 O ILE A 9 -20.320 -6.645 -8.223 1.00 0.00 O ATOM 126 CB ILE A 9 -22.569 -5.270 -6.738 1.00 0.00 C ATOM 127 CG1 ILE A 9 -23.152 -4.089 -7.502 1.00 0.00 C ATOM 128 CG2 ILE A 9 -21.102 -4.942 -6.390 1.00 0.00 C ATOM 129 CD1 ILE A 9 -24.660 -4.027 -7.254 1.00 0.00 C ATOM 0 H ILE A 9 -22.530 -7.534 -5.741 1.00 0.00 H new ATOM 0 HA ILE A 9 -23.557 -6.559 -8.185 1.00 0.00 H new ATOM 0 HB ILE A 9 -23.140 -5.450 -5.827 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -22.679 -3.162 -7.178 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.950 -4.194 -8.568 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -21.067 -4.047 -5.769 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.661 -5.778 -5.847 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -20.540 -4.769 -7.308 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -25.084 -3.183 -7.798 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -25.124 -4.951 -7.599 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -24.849 -3.902 -6.188 1.00 0.00 H new ATOM 141 N ARG A 10 -21.788 -6.400 -9.867 1.00 0.00 N ATOM 142 CA ARG A 10 -20.721 -6.382 -10.900 1.00 0.00 C ATOM 143 C ARG A 10 -20.449 -4.962 -11.377 1.00 0.00 C ATOM 144 O ARG A 10 -21.171 -4.436 -12.201 1.00 0.00 O ATOM 145 CB ARG A 10 -21.203 -7.220 -12.093 1.00 0.00 C ATOM 146 CG ARG A 10 -20.070 -7.354 -13.118 1.00 0.00 C ATOM 147 CD ARG A 10 -20.080 -8.771 -13.694 1.00 0.00 C ATOM 148 NE ARG A 10 -19.861 -9.751 -12.595 1.00 0.00 N ATOM 149 CZ ARG A 10 -20.000 -11.026 -12.839 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.254 -11.577 -13.757 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.880 -11.706 -12.157 1.00 0.00 N ATOM 0 H ARG A 10 -22.740 -6.308 -10.221 1.00 0.00 H new ATOM 0 HA ARG A 10 -19.802 -6.786 -10.475 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -21.519 -8.207 -11.754 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -22.071 -6.749 -12.554 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -20.197 -6.623 -13.916 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -19.110 -7.147 -12.646 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -21.031 -8.968 -14.188 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.301 -8.874 -14.449 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.605 -9.430 -11.661 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.576 -11.013 -14.270 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.348 -12.572 -13.962 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -21.445 -11.241 -11.447 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.003 -12.703 -12.334 1.00 0.00 H new HETATM 165 N ABA A 11 -19.409 -4.367 -10.842 1.00 0.00 N HETATM 166 CA ABA A 11 -19.060 -2.976 -11.246 1.00 0.00 C HETATM 167 C ABA A 11 -17.705 -2.946 -11.932 1.00 0.00 C HETATM 168 O ABA A 11 -16.677 -3.008 -11.288 1.00 0.00 O HETATM 169 CB ABA A 11 -18.986 -2.109 -9.987 1.00 0.00 C HETATM 170 CG ABA A 11 -20.330 -2.157 -9.255 1.00 0.00 C HETATM 0 HG3 ABA A 11 -20.555 -3.186 -8.975 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -21.115 -1.780 -9.910 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -20.278 -1.540 -8.358 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -18.742 -1.081 -10.254 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -18.190 -2.466 -9.333 1.00 0.00 H new HETATM 0 HA ABA A 11 -19.818 -2.603 -11.935 1.00 0.00 H new ATOM 178 N LYS A 12 -17.729 -2.843 -13.225 1.00 0.00 N ATOM 179 CA LYS A 12 -16.460 -2.809 -13.981 1.00 0.00 C ATOM 180 C LYS A 12 -15.593 -1.600 -13.611 1.00 0.00 C ATOM 181 O LYS A 12 -14.620 -1.324 -14.287 1.00 0.00 O ATOM 182 CB LYS A 12 -16.802 -2.731 -15.474 1.00 0.00 C ATOM 183 CG LYS A 12 -17.595 -3.989 -15.872 1.00 0.00 C ATOM 184 CD LYS A 12 -18.924 -3.591 -16.538 1.00 0.00 C ATOM 185 CE LYS A 12 -18.640 -3.051 -17.944 1.00 0.00 C ATOM 186 NZ LYS A 12 -19.904 -2.609 -18.598 1.00 0.00 N ATOM 0 H LYS A 12 -18.576 -2.781 -13.790 1.00 0.00 H new ATOM 0 HA LYS A 12 -15.892 -3.707 -13.738 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -17.388 -1.835 -15.680 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.890 -2.658 -16.066 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -17.005 -4.598 -16.557 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -17.790 -4.599 -14.990 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -19.589 -4.453 -16.594 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -19.432 -2.834 -15.940 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -17.943 -2.215 -17.885 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -18.162 -3.823 -18.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -19.694 -2.246 -19.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -20.557 -3.415 -18.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -20.344 -1.857 -18.030 1.00 0.00 H new ATOM 200 N LYS A 13 -15.957 -0.898 -12.554 1.00 0.00 N ATOM 201 CA LYS A 13 -15.146 0.290 -12.148 1.00 0.00 C ATOM 202 C LYS A 13 -14.836 0.267 -10.625 1.00 0.00 C ATOM 203 O LYS A 13 -15.681 -0.112 -9.840 1.00 0.00 O ATOM 204 CB LYS A 13 -15.971 1.551 -12.455 1.00 0.00 C ATOM 205 CG LYS A 13 -16.249 1.615 -13.957 1.00 0.00 C ATOM 206 CD LYS A 13 -16.860 2.975 -14.297 1.00 0.00 C ATOM 207 CE LYS A 13 -17.401 2.938 -15.728 1.00 0.00 C ATOM 208 NZ LYS A 13 -18.847 2.578 -15.729 1.00 0.00 N ATOM 0 H LYS A 13 -16.768 -1.097 -11.968 1.00 0.00 H new ATOM 0 HA LYS A 13 -14.202 0.279 -12.694 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -16.909 1.531 -11.900 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -15.430 2.441 -12.135 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.325 1.468 -14.517 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.929 0.814 -14.248 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -17.662 3.212 -13.598 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.109 3.759 -14.199 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.262 3.910 -16.201 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.839 2.213 -16.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -19.199 2.557 -16.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -18.972 1.641 -15.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -19.381 3.285 -15.184 1.00 0.00 H new ATOM 222 N PRO A 14 -13.618 0.681 -10.225 1.00 0.00 N ATOM 223 CA PRO A 14 -13.247 0.692 -8.802 1.00 0.00 C ATOM 224 C PRO A 14 -14.123 1.646 -7.996 1.00 0.00 C ATOM 225 O PRO A 14 -14.832 1.229 -7.114 1.00 0.00 O ATOM 226 CB PRO A 14 -11.793 1.203 -8.770 1.00 0.00 C ATOM 227 CG PRO A 14 -11.410 1.606 -10.221 1.00 0.00 C ATOM 228 CD PRO A 14 -12.548 1.143 -11.139 1.00 0.00 C ATOM 0 HA PRO A 14 -13.369 -0.299 -8.365 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.701 2.056 -8.098 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.122 0.429 -8.397 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.271 2.684 -10.296 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.468 1.142 -10.513 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.897 1.956 -11.775 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.220 0.340 -11.799 1.00 0.00 H new ATOM 236 N SER A 15 -14.048 2.914 -8.314 1.00 0.00 N ATOM 237 CA SER A 15 -14.873 3.908 -7.571 1.00 0.00 C ATOM 238 C SER A 15 -16.260 3.354 -7.264 1.00 0.00 C ATOM 239 O SER A 15 -16.813 3.603 -6.209 1.00 0.00 O ATOM 240 CB SER A 15 -15.025 5.164 -8.442 1.00 0.00 C ATOM 241 OG SER A 15 -15.364 4.660 -9.724 1.00 0.00 O ATOM 0 H SER A 15 -13.456 3.299 -9.050 1.00 0.00 H new ATOM 0 HA SER A 15 -14.377 4.140 -6.629 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.801 5.825 -8.056 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.101 5.741 -8.473 1.00 0.00 H new ATOM 0 HG SER A 15 -15.482 5.406 -10.348 1.00 0.00 H new ATOM 247 N MET A 16 -16.794 2.601 -8.185 1.00 0.00 N ATOM 248 CA MET A 16 -18.138 2.027 -7.955 1.00 0.00 C ATOM 249 C MET A 16 -18.061 0.892 -6.940 1.00 0.00 C ATOM 250 O MET A 16 -18.690 0.945 -5.902 1.00 0.00 O ATOM 251 CB MET A 16 -18.667 1.485 -9.284 1.00 0.00 C ATOM 252 CG MET A 16 -19.204 2.649 -10.118 1.00 0.00 C ATOM 253 SD MET A 16 -20.807 3.339 -9.642 1.00 0.00 S ATOM 254 CE MET A 16 -20.785 4.762 -10.760 1.00 0.00 C ATOM 0 H MET A 16 -16.359 2.363 -9.076 1.00 0.00 H new ATOM 0 HA MET A 16 -18.803 2.798 -7.566 1.00 0.00 H new ATOM 0 HB2 MET A 16 -17.872 0.970 -9.824 1.00 0.00 H new ATOM 0 HB3 MET A 16 -19.456 0.754 -9.105 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.468 3.453 -10.089 1.00 0.00 H new ATOM 0 HG3 MET A 16 -19.273 2.318 -11.154 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.700 5.340 -10.631 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.924 5.390 -10.532 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.718 4.414 -11.791 1.00 0.00 H new ATOM 264 N LEU A 17 -17.289 -0.123 -7.252 1.00 0.00 N ATOM 265 CA LEU A 17 -17.174 -1.253 -6.301 1.00 0.00 C ATOM 266 C LEU A 17 -16.635 -0.714 -4.985 1.00 0.00 C ATOM 267 O LEU A 17 -17.226 -0.886 -3.941 1.00 0.00 O ATOM 268 CB LEU A 17 -16.177 -2.277 -6.883 1.00 0.00 C ATOM 269 CG LEU A 17 -16.350 -3.679 -6.227 1.00 0.00 C ATOM 270 CD1 LEU A 17 -16.247 -3.575 -4.699 1.00 0.00 C ATOM 271 CD2 LEU A 17 -17.711 -4.299 -6.611 1.00 0.00 C ATOM 0 H LEU A 17 -16.746 -0.210 -8.111 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.141 -1.729 -6.140 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.324 -2.358 -7.960 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -15.158 -1.924 -6.726 1.00 0.00 H new ATOM 0 HG LEU A 17 -15.551 -4.322 -6.597 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.370 -4.564 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -15.270 -3.175 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.027 -2.912 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.810 -5.278 -6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.516 -3.649 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.768 -4.408 -7.694 1.00 0.00 H new ATOM 283 N LYS A 18 -15.513 -0.059 -5.081 1.00 0.00 N ATOM 284 CA LYS A 18 -14.878 0.523 -3.874 1.00 0.00 C ATOM 285 C LYS A 18 -15.931 1.073 -2.911 1.00 0.00 C ATOM 286 O LYS A 18 -15.958 0.729 -1.749 1.00 0.00 O ATOM 287 CB LYS A 18 -13.976 1.681 -4.335 1.00 0.00 C ATOM 288 CG LYS A 18 -13.061 2.098 -3.184 1.00 0.00 C ATOM 289 CD LYS A 18 -11.734 1.333 -3.294 1.00 0.00 C ATOM 290 CE LYS A 18 -10.907 1.885 -4.467 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.615 2.440 -3.974 1.00 0.00 N ATOM 0 H LYS A 18 -15.007 0.098 -5.953 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.309 -0.249 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.381 1.373 -5.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.585 2.526 -4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.880 3.172 -3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.539 1.886 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.172 1.428 -2.365 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.928 0.271 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.717 1.093 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.470 2.662 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.067 2.809 -4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.802 3.209 -3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.073 1.689 -3.501 1.00 0.00 H new ATOM 305 N LYS A 19 -16.782 1.918 -3.411 1.00 0.00 N ATOM 306 CA LYS A 19 -17.825 2.484 -2.535 1.00 0.00 C ATOM 307 C LYS A 19 -18.811 1.399 -2.100 1.00 0.00 C ATOM 308 O LYS A 19 -19.231 1.354 -0.957 1.00 0.00 O ATOM 309 CB LYS A 19 -18.591 3.560 -3.325 1.00 0.00 C ATOM 310 CG LYS A 19 -18.129 4.956 -2.887 1.00 0.00 C ATOM 311 CD LYS A 19 -16.681 5.172 -3.332 1.00 0.00 C ATOM 312 CE LYS A 19 -16.188 6.518 -2.794 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.990 6.977 -3.552 1.00 0.00 N ATOM 0 H LYS A 19 -16.798 2.236 -4.380 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.356 2.909 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.421 3.429 -4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.663 3.453 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.773 5.719 -3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.207 5.055 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.049 4.365 -2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.615 5.155 -4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.982 7.261 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.943 6.425 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.669 7.891 -3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.228 6.276 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.235 7.085 -4.557 1.00 0.00 H new ATOM 327 N HIS A 20 -19.145 0.527 -3.015 1.00 0.00 N ATOM 328 CA HIS A 20 -20.099 -0.554 -2.673 1.00 0.00 C ATOM 329 C HIS A 20 -19.587 -1.398 -1.517 1.00 0.00 C ATOM 330 O HIS A 20 -20.321 -1.688 -0.594 1.00 0.00 O ATOM 331 CB HIS A 20 -20.272 -1.472 -3.895 1.00 0.00 C ATOM 332 CG HIS A 20 -21.124 -2.669 -3.508 1.00 0.00 C ATOM 333 ND1 HIS A 20 -22.316 -2.897 -3.906 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.813 -3.711 -2.662 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.769 -3.974 -3.386 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.870 -4.518 -2.598 1.00 0.00 N ATOM 0 H HIS A 20 -18.799 0.521 -3.974 1.00 0.00 H new ATOM 0 HA HIS A 20 -21.044 -0.094 -2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -20.743 -0.925 -4.711 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -19.298 -1.805 -4.255 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -22.836 -2.301 -4.551 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.876 -3.849 -2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.753 -4.379 -3.569 1.00 0.00 H new ATOM 344 N ILE A 21 -18.337 -1.782 -1.574 1.00 0.00 N ATOM 345 CA ILE A 21 -17.807 -2.611 -0.463 1.00 0.00 C ATOM 346 C ILE A 21 -17.832 -1.843 0.856 1.00 0.00 C ATOM 347 O ILE A 21 -17.983 -2.430 1.910 1.00 0.00 O ATOM 348 CB ILE A 21 -16.367 -3.070 -0.779 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.115 -4.423 -0.116 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.355 -2.069 -0.191 1.00 0.00 C ATOM 351 CD1 ILE A 21 -16.579 -5.550 -1.044 1.00 0.00 C ATOM 0 H ILE A 21 -17.680 -1.562 -2.322 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.448 -3.487 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.250 -3.135 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.054 -4.537 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -16.648 -4.478 0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.342 -2.400 -0.418 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.522 -1.084 -0.628 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.485 -2.013 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -16.397 -6.513 -0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -17.645 -5.440 -1.245 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.026 -5.500 -1.982 1.00 0.00 H new ATOM 363 N ARG A 22 -17.688 -0.543 0.784 1.00 0.00 N ATOM 364 CA ARG A 22 -17.708 0.247 2.043 1.00 0.00 C ATOM 365 C ARG A 22 -19.092 0.219 2.669 1.00 0.00 C ATOM 366 O ARG A 22 -19.232 0.332 3.860 1.00 0.00 O ATOM 367 CB ARG A 22 -17.347 1.711 1.724 1.00 0.00 C ATOM 368 CG ARG A 22 -15.842 1.832 1.452 1.00 0.00 C ATOM 369 CD ARG A 22 -15.436 3.310 1.522 1.00 0.00 C ATOM 370 NE ARG A 22 -16.650 4.159 1.345 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.837 5.184 2.133 1.00 0.00 C ATOM 372 NH1 ARG A 22 -16.225 6.306 1.866 1.00 0.00 N ATOM 373 NH2 ARG A 22 -17.630 5.053 3.162 1.00 0.00 N ATOM 0 H ARG A 22 -17.560 -0.008 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.989 -0.186 2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.911 2.052 0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.627 2.354 2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.280 1.253 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.603 1.423 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.963 3.525 2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.703 3.536 0.747 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.328 3.941 0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.613 6.372 1.053 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.359 7.117 2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.092 4.161 3.340 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.788 5.843 3.788 1.00 0.00 H new ATOM 387 N THR A 23 -20.097 0.070 1.855 1.00 0.00 N ATOM 388 CA THR A 23 -21.473 0.037 2.415 1.00 0.00 C ATOM 389 C THR A 23 -21.649 -1.131 3.393 1.00 0.00 C ATOM 390 O THR A 23 -22.466 -1.069 4.290 1.00 0.00 O ATOM 391 CB THR A 23 -22.470 -0.130 1.255 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.980 0.704 0.224 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.860 0.457 1.597 1.00 0.00 C ATOM 0 H THR A 23 -20.028 -0.029 0.842 1.00 0.00 H new ATOM 0 HA THR A 23 -21.652 0.967 2.955 1.00 0.00 H new ATOM 0 HB THR A 23 -22.564 -1.189 1.014 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.572 0.644 -0.554 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.532 0.317 0.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.266 -0.054 2.470 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.763 1.521 1.811 1.00 0.00 H new ATOM 401 N HIS A 24 -20.879 -2.178 3.206 1.00 0.00 N ATOM 402 CA HIS A 24 -21.005 -3.346 4.128 1.00 0.00 C ATOM 403 C HIS A 24 -20.362 -3.041 5.474 1.00 0.00 C ATOM 404 O HIS A 24 -20.036 -3.940 6.224 1.00 0.00 O ATOM 405 CB HIS A 24 -20.280 -4.553 3.508 1.00 0.00 C ATOM 406 CG HIS A 24 -21.120 -5.133 2.371 1.00 0.00 C ATOM 407 ND1 HIS A 24 -22.288 -5.649 2.491 1.00 0.00 N ATOM 408 CD2 HIS A 24 -20.822 -5.223 1.025 1.00 0.00 C ATOM 409 CE1 HIS A 24 -22.729 -6.040 1.351 1.00 0.00 C ATOM 410 NE2 HIS A 24 -21.854 -5.793 0.414 1.00 0.00 N ATOM 0 H HIS A 24 -20.181 -2.272 2.468 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.064 -3.560 4.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.303 -4.248 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -20.106 -5.314 4.269 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.796 -5.737 3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.910 -4.889 0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -23.689 -6.508 1.189 1.00 0.00 H new ATOM 418 N THR A 25 -20.194 -1.777 5.756 1.00 0.00 N ATOM 419 CA THR A 25 -19.577 -1.390 7.038 1.00 0.00 C ATOM 420 C THR A 25 -20.652 -1.002 8.038 1.00 0.00 C ATOM 421 O THR A 25 -21.338 -1.842 8.583 1.00 0.00 O ATOM 422 CB THR A 25 -18.687 -0.173 6.772 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.519 0.753 6.114 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.590 -0.507 5.749 1.00 0.00 C ATOM 0 H THR A 25 -20.460 -1.002 5.148 1.00 0.00 H new ATOM 0 HA THR A 25 -19.002 -2.222 7.444 1.00 0.00 H new ATOM 0 HB THR A 25 -18.241 0.172 7.705 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.284 0.786 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.972 0.374 5.578 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.969 -1.317 6.132 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.050 -0.816 4.810 1.00 0.00 H new ATOM 432 N ASP A 26 -20.776 0.269 8.249 1.00 0.00 N ATOM 433 CA ASP A 26 -21.790 0.767 9.199 1.00 0.00 C ATOM 434 C ASP A 26 -22.082 2.215 8.885 1.00 0.00 C ATOM 435 O ASP A 26 -22.416 2.999 9.752 1.00 0.00 O ATOM 436 CB ASP A 26 -21.230 0.660 10.625 1.00 0.00 C ATOM 437 CG ASP A 26 -20.977 -0.811 10.961 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.950 -1.463 11.302 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.825 -1.199 10.857 1.00 0.00 O ATOM 0 H ASP A 26 -20.212 0.990 7.799 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.704 0.179 9.117 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.303 1.228 10.708 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -21.933 1.092 11.337 1.00 0.00 H new ATOM 444 N VAL A 27 -21.944 2.535 7.630 1.00 0.00 N ATOM 445 CA VAL A 27 -22.196 3.924 7.183 1.00 0.00 C ATOM 446 C VAL A 27 -23.554 4.063 6.491 1.00 0.00 C ATOM 447 O VAL A 27 -23.675 4.726 5.484 1.00 0.00 O ATOM 448 CB VAL A 27 -21.077 4.295 6.199 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.104 3.329 5.007 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.275 5.736 5.712 1.00 0.00 C ATOM 0 H VAL A 27 -21.666 1.887 6.893 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.209 4.587 8.048 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.111 4.220 6.699 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.310 3.592 4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.953 2.309 5.361 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.068 3.399 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.480 5.997 5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.240 5.822 5.212 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.247 6.415 6.564 1.00 0.00 H new ATOM 460 N ARG A 28 -24.551 3.444 7.065 1.00 0.00 N ATOM 461 CA ARG A 28 -25.920 3.514 6.476 1.00 0.00 C ATOM 462 C ARG A 28 -26.906 4.166 7.470 1.00 0.00 C ATOM 463 O ARG A 28 -27.599 3.473 8.186 1.00 0.00 O ATOM 464 CB ARG A 28 -26.393 2.076 6.213 1.00 0.00 C ATOM 465 CG ARG A 28 -25.607 1.484 5.042 1.00 0.00 C ATOM 466 CD ARG A 28 -25.506 -0.033 5.222 1.00 0.00 C ATOM 467 NE ARG A 28 -24.739 -0.326 6.466 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.583 -1.566 6.843 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.590 -2.388 6.738 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.424 -1.941 7.312 1.00 0.00 N ATOM 0 H ARG A 28 -24.476 2.891 7.919 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.890 4.106 5.561 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.250 1.466 7.105 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.460 2.068 5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.102 1.719 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.611 1.924 4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.502 -0.472 5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.011 -0.482 4.361 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.340 0.434 7.017 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.481 -2.058 6.366 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.487 -3.361 7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.659 -1.269 7.379 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -23.283 -2.906 7.612 1.00 0.00 H new ATOM 484 N PRO A 29 -26.951 5.498 7.502 1.00 0.00 N ATOM 485 CA PRO A 29 -27.855 6.209 8.416 1.00 0.00 C ATOM 486 C PRO A 29 -29.329 6.005 8.053 1.00 0.00 C ATOM 487 O PRO A 29 -30.199 6.185 8.882 1.00 0.00 O ATOM 488 CB PRO A 29 -27.491 7.699 8.254 1.00 0.00 C ATOM 489 CG PRO A 29 -26.380 7.795 7.170 1.00 0.00 C ATOM 490 CD PRO A 29 -26.108 6.372 6.662 1.00 0.00 C ATOM 0 HA PRO A 29 -27.738 5.840 9.435 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.366 8.277 7.958 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.141 8.113 9.200 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.698 8.440 6.351 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.473 8.233 7.588 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.366 6.274 5.607 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.053 6.114 6.758 1.00 0.00 H new ATOM 498 N TYR A 30 -29.585 5.637 6.829 1.00 0.00 N ATOM 499 CA TYR A 30 -31.000 5.424 6.417 1.00 0.00 C ATOM 500 C TYR A 30 -31.511 4.062 6.884 1.00 0.00 C ATOM 501 O TYR A 30 -31.385 3.082 6.183 1.00 0.00 O ATOM 502 CB TYR A 30 -31.074 5.477 4.884 1.00 0.00 C ATOM 503 CG TYR A 30 -30.718 6.886 4.403 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.575 7.943 4.637 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.540 7.118 3.722 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.257 9.212 4.197 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.224 8.387 3.282 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.080 9.444 3.516 1.00 0.00 C ATOM 509 OH TYR A 30 -29.763 10.713 3.075 1.00 0.00 O ATOM 0 H TYR A 30 -28.886 5.476 6.104 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.617 6.200 6.869 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.388 4.749 4.451 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.076 5.209 4.548 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.500 7.776 5.168 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.861 6.300 3.532 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.936 10.030 4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.299 8.555 2.750 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.897 10.693 2.616 1.00 0.00 H new ATOM 519 N HIS A 31 -32.086 4.034 8.061 1.00 0.00 N ATOM 520 CA HIS A 31 -32.616 2.747 8.599 1.00 0.00 C ATOM 521 C HIS A 31 -34.135 2.685 8.469 1.00 0.00 C ATOM 522 O HIS A 31 -34.822 3.625 8.821 1.00 0.00 O ATOM 523 CB HIS A 31 -32.266 2.668 10.096 1.00 0.00 C ATOM 524 CG HIS A 31 -30.817 2.210 10.266 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.643 2.841 9.905 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.462 1.136 10.809 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.589 2.069 10.270 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.196 1.025 10.827 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.210 4.844 8.669 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.175 1.924 8.036 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.406 3.643 10.563 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.938 1.973 10.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.144 0.401 11.209 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.533 2.254 10.142 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.702 0.226 11.224 1.00 0.00 H new ATOM 536 N CYS A 32 -34.644 1.586 7.966 1.00 0.00 N ATOM 537 CA CYS A 32 -36.115 1.484 7.824 1.00 0.00 C ATOM 538 C CYS A 32 -36.784 1.738 9.173 1.00 0.00 C ATOM 539 O CYS A 32 -36.213 1.461 10.209 1.00 0.00 O ATOM 540 CB CYS A 32 -36.483 0.063 7.353 1.00 0.00 C ATOM 541 SG CYS A 32 -38.176 -0.483 7.702 1.00 0.00 S ATOM 0 H CYS A 32 -34.110 0.774 7.655 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.455 2.223 7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.320 0.006 6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.793 -0.641 7.818 1.00 0.00 H new ATOM 546 N THR A 33 -37.981 2.259 9.145 1.00 0.00 N ATOM 547 CA THR A 33 -38.682 2.531 10.428 1.00 0.00 C ATOM 548 C THR A 33 -39.408 1.283 10.930 1.00 0.00 C ATOM 549 O THR A 33 -40.293 1.368 11.759 1.00 0.00 O ATOM 550 CB THR A 33 -39.700 3.648 10.199 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.043 4.591 9.376 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.983 4.407 11.505 1.00 0.00 C ATOM 0 H THR A 33 -38.497 2.505 8.300 1.00 0.00 H new ATOM 0 HA THR A 33 -37.948 2.825 11.178 1.00 0.00 H new ATOM 0 HB THR A 33 -40.621 3.229 9.793 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.648 5.339 9.189 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.710 5.197 11.317 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.382 3.716 12.248 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.058 4.847 11.878 1.00 0.00 H new ATOM 560 N TYR A 34 -39.019 0.149 10.413 1.00 0.00 N ATOM 561 CA TYR A 34 -39.664 -1.122 10.839 1.00 0.00 C ATOM 562 C TYR A 34 -38.615 -2.225 10.944 1.00 0.00 C ATOM 563 O TYR A 34 -38.330 -2.721 12.016 1.00 0.00 O ATOM 564 CB TYR A 34 -40.709 -1.545 9.785 1.00 0.00 C ATOM 565 CG TYR A 34 -41.729 -0.421 9.560 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.387 0.711 8.846 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.020 -0.544 10.035 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.322 1.698 8.607 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.953 0.446 9.795 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.611 1.573 9.081 1.00 0.00 C ATOM 571 OH TYR A 34 -44.544 2.562 8.844 1.00 0.00 O ATOM 0 H TYR A 34 -38.282 0.050 9.714 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.141 -0.969 11.807 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.211 -1.785 8.846 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.221 -2.449 10.114 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.380 0.825 8.472 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.302 -1.421 10.598 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.042 2.576 8.044 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.960 0.335 10.171 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.400 2.308 9.249 1.00 0.00 H new ATOM 581 N CYS A 35 -38.061 -2.585 9.818 1.00 0.00 N ATOM 582 CA CYS A 35 -37.024 -3.652 9.806 1.00 0.00 C ATOM 583 C CYS A 35 -35.757 -3.192 10.514 1.00 0.00 C ATOM 584 O CYS A 35 -35.786 -2.288 11.327 1.00 0.00 O ATOM 585 CB CYS A 35 -36.657 -3.953 8.342 1.00 0.00 C ATOM 586 SG CYS A 35 -37.993 -4.274 7.184 1.00 0.00 S ATOM 0 H CYS A 35 -38.283 -2.185 8.906 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.422 -4.530 10.315 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.082 -3.109 7.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.995 -4.819 8.335 1.00 0.00 H new ATOM 591 N ASN A 36 -34.667 -3.837 10.184 1.00 0.00 N ATOM 592 CA ASN A 36 -33.366 -3.482 10.802 1.00 0.00 C ATOM 593 C ASN A 36 -32.333 -3.231 9.712 1.00 0.00 C ATOM 594 O ASN A 36 -31.169 -3.015 9.986 1.00 0.00 O ATOM 595 CB ASN A 36 -32.898 -4.662 11.668 1.00 0.00 C ATOM 596 CG ASN A 36 -31.769 -4.194 12.590 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.985 -4.132 13.877 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -30.680 -3.882 12.149 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.628 -4.599 9.507 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.479 -2.584 11.409 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.729 -5.047 12.258 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.551 -5.478 11.034 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.504 -3.928 11.145 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -29.942 -3.574 12.783 1.00 0.00 H new ATOM 605 N PHE A 37 -32.788 -3.267 8.485 1.00 0.00 N ATOM 606 CA PHE A 37 -31.866 -3.034 7.349 1.00 0.00 C ATOM 607 C PHE A 37 -31.595 -1.549 7.177 1.00 0.00 C ATOM 608 O PHE A 37 -32.349 -0.722 7.654 1.00 0.00 O ATOM 609 CB PHE A 37 -32.532 -3.563 6.074 1.00 0.00 C ATOM 610 CG PHE A 37 -31.453 -3.965 5.073 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.786 -5.170 5.206 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.129 -3.130 4.020 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.811 -5.532 4.300 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.153 -3.494 3.115 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.495 -4.695 3.256 1.00 0.00 C ATOM 0 H PHE A 37 -33.758 -3.448 8.228 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.922 -3.544 7.541 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.164 -4.419 6.308 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.178 -2.798 5.643 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.030 -5.831 6.024 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.643 -2.187 3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.295 -6.474 4.411 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.905 -2.836 2.295 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.731 -4.979 2.547 1.00 0.00 H new ATOM 625 N SER A 38 -30.524 -1.231 6.500 1.00 0.00 N ATOM 626 CA SER A 38 -30.201 0.195 6.295 1.00 0.00 C ATOM 627 C SER A 38 -29.531 0.412 4.945 1.00 0.00 C ATOM 628 O SER A 38 -28.943 -0.497 4.390 1.00 0.00 O ATOM 629 CB SER A 38 -29.249 0.632 7.413 1.00 0.00 C ATOM 630 OG SER A 38 -29.309 2.050 7.385 1.00 0.00 O ATOM 0 H SER A 38 -29.870 -1.895 6.087 1.00 0.00 H new ATOM 0 HA SER A 38 -31.120 0.782 6.315 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.563 0.239 8.380 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.235 0.272 7.236 1.00 0.00 H new ATOM 0 HG SER A 38 -29.864 2.369 8.127 1.00 0.00 H new ATOM 636 N PHE A 39 -29.636 1.620 4.443 1.00 0.00 N ATOM 637 CA PHE A 39 -29.020 1.937 3.129 1.00 0.00 C ATOM 638 C PHE A 39 -28.098 3.152 3.224 1.00 0.00 C ATOM 639 O PHE A 39 -28.209 3.953 4.130 1.00 0.00 O ATOM 640 CB PHE A 39 -30.157 2.258 2.160 1.00 0.00 C ATOM 641 CG PHE A 39 -31.298 1.264 2.391 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.198 1.456 3.425 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.441 0.156 1.574 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.223 0.557 3.637 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.468 -0.742 1.789 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.357 -0.541 2.818 1.00 0.00 C ATOM 0 H PHE A 39 -30.123 2.396 4.892 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.424 1.088 2.794 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.508 3.278 2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.804 2.195 1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.097 2.316 4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.746 -0.007 0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.921 0.715 4.446 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.573 -1.604 1.147 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.160 -1.244 2.984 1.00 0.00 H new ATOM 656 N LYS A 40 -27.199 3.256 2.286 1.00 0.00 N ATOM 657 CA LYS A 40 -26.257 4.401 2.287 1.00 0.00 C ATOM 658 C LYS A 40 -26.882 5.609 1.596 1.00 0.00 C ATOM 659 O LYS A 40 -26.398 6.715 1.724 1.00 0.00 O ATOM 660 CB LYS A 40 -24.994 3.949 1.514 1.00 0.00 C ATOM 661 CG LYS A 40 -24.055 5.139 1.211 1.00 0.00 C ATOM 662 CD LYS A 40 -23.618 5.801 2.518 1.00 0.00 C ATOM 663 CE LYS A 40 -22.477 6.779 2.226 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.861 7.714 1.131 1.00 0.00 N ATOM 0 H LYS A 40 -27.078 2.595 1.519 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.011 4.693 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.458 3.201 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.290 3.472 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.182 4.793 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.566 5.865 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.458 6.327 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.292 5.045 3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.234 7.344 3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.580 6.227 1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.243 8.550 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.758 7.235 0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.850 8.010 1.258 1.00 0.00 H new ATOM 678 N THR A 41 -27.960 5.372 0.890 1.00 0.00 N ATOM 679 CA THR A 41 -28.636 6.493 0.179 1.00 0.00 C ATOM 680 C THR A 41 -30.126 6.530 0.471 1.00 0.00 C ATOM 681 O THR A 41 -30.716 5.542 0.860 1.00 0.00 O ATOM 682 CB THR A 41 -28.443 6.279 -1.320 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.412 5.318 -1.688 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.094 5.596 -1.600 1.00 0.00 C ATOM 0 H THR A 41 -28.396 4.457 0.778 1.00 0.00 H new ATOM 0 HA THR A 41 -28.202 7.434 0.518 1.00 0.00 H new ATOM 0 HB THR A 41 -28.506 7.233 -1.843 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.343 5.135 -2.648 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.975 5.452 -2.674 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.284 6.223 -1.226 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.065 4.628 -1.099 1.00 0.00 H new ATOM 692 N LYS A 42 -30.707 7.681 0.272 1.00 0.00 N ATOM 693 CA LYS A 42 -32.150 7.824 0.524 1.00 0.00 C ATOM 694 C LYS A 42 -32.952 7.174 -0.597 1.00 0.00 C ATOM 695 O LYS A 42 -34.113 6.855 -0.431 1.00 0.00 O ATOM 696 CB LYS A 42 -32.485 9.323 0.573 1.00 0.00 C ATOM 697 CG LYS A 42 -33.933 9.505 1.041 1.00 0.00 C ATOM 698 CD LYS A 42 -34.719 10.287 -0.020 1.00 0.00 C ATOM 699 CE LYS A 42 -34.093 11.677 -0.226 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.190 12.034 0.905 1.00 0.00 N ATOM 0 H LYS A 42 -30.236 8.524 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.404 7.338 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.804 9.837 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.351 9.770 -0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.397 8.533 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.955 10.038 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.720 9.737 -0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -35.759 10.390 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -33.533 11.692 -1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.881 12.424 -0.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -32.970 13.050 0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.660 11.815 1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -32.309 11.486 0.832 1.00 0.00 H new ATOM 714 N GLY A 43 -32.315 6.987 -1.724 1.00 0.00 N ATOM 715 CA GLY A 43 -33.031 6.357 -2.869 1.00 0.00 C ATOM 716 C GLY A 43 -33.483 4.948 -2.485 1.00 0.00 C ATOM 717 O GLY A 43 -34.659 4.695 -2.309 1.00 0.00 O ATOM 0 H GLY A 43 -31.342 7.240 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.894 6.962 -3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.377 6.314 -3.740 1.00 0.00 H new ATOM 721 N ASN A 44 -32.538 4.058 -2.365 1.00 0.00 N ATOM 722 CA ASN A 44 -32.886 2.669 -1.995 1.00 0.00 C ATOM 723 C ASN A 44 -33.865 2.654 -0.829 1.00 0.00 C ATOM 724 O ASN A 44 -34.797 1.875 -0.804 1.00 0.00 O ATOM 725 CB ASN A 44 -31.598 1.948 -1.568 1.00 0.00 C ATOM 726 CG ASN A 44 -30.826 1.502 -2.812 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.173 1.839 -3.927 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.774 0.743 -2.667 1.00 0.00 N ATOM 0 H ASN A 44 -31.544 4.237 -2.508 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.349 2.174 -2.849 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.981 2.612 -0.963 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.840 1.085 -0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.249 0.437 -3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.477 0.456 -1.734 1.00 0.00 H new ATOM 735 N LEU A 45 -33.635 3.520 0.120 1.00 0.00 N ATOM 736 CA LEU A 45 -34.542 3.572 1.291 1.00 0.00 C ATOM 737 C LEU A 45 -35.974 3.816 0.833 1.00 0.00 C ATOM 738 O LEU A 45 -36.883 3.104 1.211 1.00 0.00 O ATOM 739 CB LEU A 45 -34.078 4.735 2.203 1.00 0.00 C ATOM 740 CG LEU A 45 -35.042 4.931 3.411 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.342 5.655 2.973 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.382 3.566 4.042 1.00 0.00 C ATOM 0 H LEU A 45 -32.863 4.187 0.132 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.511 2.627 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.071 4.533 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.028 5.656 1.623 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.540 5.553 4.152 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.997 5.779 3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.093 6.634 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.851 5.062 2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.056 3.713 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.864 2.931 3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.466 3.087 4.389 1.00 0.00 H new ATOM 754 N THR A 46 -36.148 4.823 0.020 1.00 0.00 N ATOM 755 CA THR A 46 -37.511 5.132 -0.475 1.00 0.00 C ATOM 756 C THR A 46 -38.080 3.948 -1.245 1.00 0.00 C ATOM 757 O THR A 46 -39.269 3.696 -1.212 1.00 0.00 O ATOM 758 CB THR A 46 -37.420 6.334 -1.418 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.000 7.414 -0.607 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.813 6.744 -1.917 1.00 0.00 C ATOM 0 H THR A 46 -35.408 5.438 -0.318 1.00 0.00 H new ATOM 0 HA THR A 46 -38.162 5.348 0.372 1.00 0.00 H new ATOM 0 HB THR A 46 -36.769 6.096 -2.259 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.033 7.355 -0.459 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.723 7.600 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.267 5.911 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.440 7.012 -1.067 1.00 0.00 H new ATOM 768 N LYS A 47 -37.221 3.243 -1.928 1.00 0.00 N ATOM 769 CA LYS A 47 -37.694 2.072 -2.706 1.00 0.00 C ATOM 770 C LYS A 47 -38.188 0.970 -1.774 1.00 0.00 C ATOM 771 O LYS A 47 -39.157 0.298 -2.065 1.00 0.00 O ATOM 772 CB LYS A 47 -36.518 1.535 -3.533 1.00 0.00 C ATOM 773 CG LYS A 47 -36.989 0.330 -4.351 1.00 0.00 C ATOM 774 CD LYS A 47 -36.151 0.228 -5.628 1.00 0.00 C ATOM 775 CE LYS A 47 -36.814 1.057 -6.731 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.914 1.170 -7.912 1.00 0.00 N ATOM 0 H LYS A 47 -36.219 3.428 -1.979 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.517 2.378 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.138 2.313 -4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.698 1.246 -2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.891 -0.583 -3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -38.044 0.436 -4.602 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.139 0.589 -5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -36.066 -0.813 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -37.755 0.593 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.054 2.051 -6.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.380 1.735 -8.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.027 1.633 -7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.706 0.221 -8.282 1.00 0.00 H new ATOM 790 N HIS A 48 -37.511 0.804 -0.670 1.00 0.00 N ATOM 791 CA HIS A 48 -37.931 -0.250 0.287 1.00 0.00 C ATOM 792 C HIS A 48 -39.282 0.092 0.904 1.00 0.00 C ATOM 793 O HIS A 48 -40.055 -0.784 1.237 1.00 0.00 O ATOM 794 CB HIS A 48 -36.882 -0.339 1.408 1.00 0.00 C ATOM 795 CG HIS A 48 -37.417 -1.230 2.532 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.686 -2.473 2.412 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.714 -0.918 3.856 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.114 -2.959 3.514 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.152 -2.036 4.447 1.00 0.00 N ATOM 0 H HIS A 48 -36.694 1.348 -0.394 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.016 -1.199 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.950 -0.747 1.018 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.658 0.656 1.792 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.574 -3.007 1.550 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.610 0.051 4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.405 -3.989 3.658 1.00 0.00 H new ATOM 807 N MET A 49 -39.541 1.364 1.047 1.00 0.00 N ATOM 808 CA MET A 49 -40.837 1.782 1.640 1.00 0.00 C ATOM 809 C MET A 49 -41.965 1.656 0.622 1.00 0.00 C ATOM 810 O MET A 49 -43.095 1.377 0.973 1.00 0.00 O ATOM 811 CB MET A 49 -40.721 3.252 2.067 1.00 0.00 C ATOM 812 CG MET A 49 -39.790 3.351 3.278 1.00 0.00 C ATOM 813 SD MET A 49 -40.408 2.719 4.856 1.00 0.00 S ATOM 814 CE MET A 49 -39.457 3.824 5.929 1.00 0.00 C ATOM 0 H MET A 49 -38.915 2.124 0.780 1.00 0.00 H new ATOM 0 HA MET A 49 -41.062 1.141 2.492 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.333 3.853 1.244 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.705 3.650 2.316 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.869 2.819 3.039 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.526 4.400 3.415 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.752 3.667 6.966 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.394 3.612 5.819 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.652 4.859 5.649 1.00 0.00 H new ATOM 824 N LYS A 50 -41.639 1.866 -0.625 1.00 0.00 N ATOM 825 CA LYS A 50 -42.681 1.764 -1.678 1.00 0.00 C ATOM 826 C LYS A 50 -43.238 0.347 -1.755 1.00 0.00 C ATOM 827 O LYS A 50 -44.260 0.111 -2.368 1.00 0.00 O ATOM 828 CB LYS A 50 -42.042 2.118 -3.027 1.00 0.00 C ATOM 829 CG LYS A 50 -43.141 2.534 -4.007 1.00 0.00 C ATOM 830 CD LYS A 50 -42.671 2.252 -5.436 1.00 0.00 C ATOM 831 CE LYS A 50 -41.347 2.978 -5.681 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.379 4.338 -5.073 1.00 0.00 N ATOM 0 H LYS A 50 -40.703 2.102 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.497 2.446 -1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.323 2.928 -2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.493 1.262 -3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.059 1.985 -3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.369 3.593 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.545 1.180 -5.585 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.422 2.587 -6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.525 2.402 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.161 3.056 -6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.734 4.966 -5.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.346 4.717 -5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.079 4.281 -4.079 1.00 0.00 H new ATOM 846 N SER A 51 -42.553 -0.574 -1.134 1.00 0.00 N ATOM 847 CA SER A 51 -43.029 -1.979 -1.162 1.00 0.00 C ATOM 848 C SER A 51 -44.242 -2.155 -0.256 1.00 0.00 C ATOM 849 O SER A 51 -44.348 -1.516 0.772 1.00 0.00 O ATOM 850 CB SER A 51 -41.898 -2.883 -0.654 1.00 0.00 C ATOM 851 OG SER A 51 -42.527 -4.136 -0.432 1.00 0.00 O ATOM 0 H SER A 51 -41.691 -0.413 -0.613 1.00 0.00 H new ATOM 0 HA SER A 51 -43.312 -2.241 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.094 -2.965 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.456 -2.491 0.262 1.00 0.00 H new ATOM 0 HG SER A 51 -41.866 -4.780 -0.104 1.00 0.00 H new ATOM 857 N LYS A 52 -45.136 -3.019 -0.651 1.00 0.00 N ATOM 858 CA LYS A 52 -46.345 -3.246 0.180 1.00 0.00 C ATOM 859 C LYS A 52 -45.966 -3.779 1.556 1.00 0.00 C ATOM 860 O LYS A 52 -46.818 -4.030 2.384 1.00 0.00 O ATOM 861 CB LYS A 52 -47.232 -4.283 -0.527 1.00 0.00 C ATOM 862 CG LYS A 52 -46.370 -5.468 -0.967 1.00 0.00 C ATOM 863 CD LYS A 52 -47.282 -6.638 -1.343 1.00 0.00 C ATOM 864 CE LYS A 52 -46.458 -7.708 -2.064 1.00 0.00 C ATOM 865 NZ LYS A 52 -45.224 -8.023 -1.291 1.00 0.00 N ATOM 0 H LYS A 52 -45.080 -3.572 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.872 -2.300 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.021 -4.622 0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.720 -3.833 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.750 -5.186 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.695 -5.761 -0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.742 -7.058 -0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.092 -6.292 -1.985 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.055 -8.611 -2.192 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.191 -7.359 -3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -44.848 -8.943 -1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -44.511 -7.284 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -45.450 -8.062 -0.277 1.00 0.00 H new ATOM 879 N ALA A 53 -44.690 -3.942 1.776 1.00 0.00 N ATOM 880 CA ALA A 53 -44.236 -4.457 3.091 1.00 0.00 C ATOM 881 C ALA A 53 -44.893 -3.692 4.234 1.00 0.00 C ATOM 882 O ALA A 53 -45.862 -4.145 4.810 1.00 0.00 O ATOM 883 CB ALA A 53 -42.714 -4.273 3.182 1.00 0.00 C ATOM 0 H ALA A 53 -43.949 -3.741 1.104 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.512 -5.508 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.359 -4.646 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.232 -4.828 2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.469 -3.215 3.091 1.00 0.00 H new ATOM 889 N HIS A 54 -44.354 -2.543 4.543 1.00 0.00 N ATOM 890 CA HIS A 54 -44.936 -1.744 5.643 1.00 0.00 C ATOM 891 C HIS A 54 -44.621 -0.263 5.481 1.00 0.00 C ATOM 892 O HIS A 54 -43.604 0.212 5.941 1.00 0.00 O ATOM 893 CB HIS A 54 -44.325 -2.233 6.956 1.00 0.00 C ATOM 894 CG HIS A 54 -42.869 -2.653 6.723 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.473 -3.858 6.576 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.709 -1.881 6.669 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.203 -3.912 6.444 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.679 -2.716 6.493 1.00 0.00 N ATOM 0 H HIS A 54 -43.543 -2.131 4.082 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.019 -1.866 5.633 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.370 -1.443 7.706 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.899 -3.075 7.344 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.089 -4.671 6.565 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.653 -0.806 6.754 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.639 -4.823 6.310 1.00 0.00 H new ATOM 906 N SER A 55 -45.501 0.442 4.830 1.00 0.00 N ATOM 907 CA SER A 55 -45.265 1.893 4.633 1.00 0.00 C ATOM 908 C SER A 55 -46.582 2.642 4.464 1.00 0.00 C ATOM 909 O SER A 55 -46.728 3.451 3.571 1.00 0.00 O ATOM 910 CB SER A 55 -44.423 2.079 3.362 1.00 0.00 C ATOM 911 OG SER A 55 -43.164 1.514 3.694 1.00 0.00 O ATOM 0 H SER A 55 -46.366 0.078 4.430 1.00 0.00 H new ATOM 0 HA SER A 55 -44.750 2.290 5.507 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.874 1.574 2.508 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.330 3.132 3.096 1.00 0.00 H new ATOM 0 HG SER A 55 -42.561 2.220 4.008 1.00 0.00 H new ATOM 917 N LYS A 56 -47.519 2.361 5.329 1.00 0.00 N ATOM 918 CA LYS A 56 -48.830 3.049 5.232 1.00 0.00 C ATOM 919 C LYS A 56 -48.720 4.489 5.720 1.00 0.00 C ATOM 920 O LYS A 56 -49.632 5.014 6.327 1.00 0.00 O ATOM 921 CB LYS A 56 -49.838 2.302 6.118 1.00 0.00 C ATOM 922 CG LYS A 56 -50.025 0.881 5.574 1.00 0.00 C ATOM 923 CD LYS A 56 -51.212 0.209 6.287 1.00 0.00 C ATOM 924 CE LYS A 56 -52.523 0.916 5.907 1.00 0.00 C ATOM 925 NZ LYS A 56 -52.875 1.941 6.930 1.00 0.00 N ATOM 0 H LYS A 56 -47.431 1.689 6.092 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.154 3.055 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.481 2.267 7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.792 2.829 6.129 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.203 0.912 4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.117 0.298 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.264 -0.844 6.011 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.068 0.248 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -52.419 1.388 4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -53.327 0.185 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -53.730 1.642 7.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -52.088 2.045 7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -53.053 2.852 6.461 1.00 0.00 H new ATOM 939 N LYS A 57 -47.602 5.103 5.444 1.00 0.00 N ATOM 940 CA LYS A 57 -47.413 6.504 5.881 1.00 0.00 C ATOM 941 C LYS A 57 -48.547 7.388 5.375 1.00 0.00 C ATOM 942 O LYS A 57 -48.712 8.445 5.963 1.00 0.00 O ATOM 943 CB LYS A 57 -46.088 7.017 5.299 1.00 0.00 C ATOM 944 CG LYS A 57 -46.147 6.942 3.771 1.00 0.00 C ATOM 945 CD LYS A 57 -44.737 7.122 3.204 1.00 0.00 C ATOM 946 CE LYS A 57 -44.779 6.931 1.687 1.00 0.00 C ATOM 947 NZ LYS A 57 -45.839 7.786 1.083 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.186 6.960 4.429 1.00 0.00 O ATOM 0 H LYS A 57 -46.818 4.693 4.937 1.00 0.00 H new ATOM 0 HA LYS A 57 -47.404 6.539 6.970 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -45.910 8.044 5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -45.257 6.419 5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.558 5.982 3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.810 7.715 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -44.358 8.114 3.448 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -44.055 6.401 3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -43.810 7.183 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -44.970 5.884 1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.546 8.081 0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.726 7.247 1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.986 8.627 1.676 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -22.036 -6.191 -1.518 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.741 -2.265 6.347 1.00 0.00 ZN