USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=23 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 41 THR OG1 : rot 160:sc=0.000559 USER MOD Set 1.2: A 44 ASN :FLIP amide:sc= -0.0769 F(o=-2.6!,f=-0.076) USER MOD Set 2.1: A 31 HIS :FLIP no HD1:sc= -7.79! C(o=-14!,f=-12!) USER MOD Set 2.2: A 38 SER OG : rot -176:sc= -4.12! USER MOD Single : A 1 LYS N :NH3+ 154:sc= -0.171 (180deg=-0.8) 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+ -170:sc= 0 (180deg=-0.0394) USER MOD Single : A 13 LYS NZ :NH3+ 144:sc= -0.133 (180deg=-0.865) USER MOD Single : A 15 SER OG : rot 180:sc= -0.196 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+ -160:sc=-0.00659 (180deg=-0.093) USER MOD Single : A 23 THR OG1 : rot 16:sc= -0.353! USER MOD Single : A 25 THR OG1 : rot -96:sc= -0.269! USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0239 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= 0.48 F(o=-1.5,f=0.48) USER MOD Single : A 40 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.466) USER MOD Single : A 42 LYS NZ :NH3+ 150:sc= -0.0492 (180deg=-0.577) USER MOD Single : A 46 THR OG1 : rot 82:sc= 0.915 USER MOD Single : A 47 LYS NZ :NH3+ -151:sc= -0.0882 (180deg=-0.679) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -127:sc= -0.0711 (180deg=-0.643) USER MOD Single : A 55 SER OG : rot 71:sc= 0.397 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 -7.344 -1.992 -9.194 1.00 0.00 N ATOM 2 CA LYS A 1 -8.597 -2.713 -9.528 1.00 0.00 C ATOM 3 C LYS A 1 -9.710 -2.301 -8.571 1.00 0.00 C ATOM 4 O LYS A 1 -9.517 -2.271 -7.371 1.00 0.00 O ATOM 5 CB LYS A 1 -8.378 -4.228 -9.399 1.00 0.00 C ATOM 6 CG LYS A 1 -8.145 -4.577 -7.927 1.00 0.00 C ATOM 7 CD LYS A 1 -7.477 -5.951 -7.837 1.00 0.00 C ATOM 8 CE LYS A 1 -7.204 -6.280 -6.367 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.806 -5.915 -6.003 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.527 -2.552 -9.511 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.337 -1.068 -9.672 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.289 -1.850 -8.165 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.878 -2.462 -10.551 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.245 -4.767 -9.781 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.522 -4.537 -9.999 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.516 -3.822 -7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.092 -4.583 -7.388 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.120 -6.712 -8.279 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.545 -5.954 -8.402 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.905 -5.740 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.367 -7.343 -6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.637 -6.144 -5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.141 -6.450 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.663 -4.896 -6.154 1.00 0.00 H new ATOM 25 N TYR A 2 -10.858 -1.992 -9.126 1.00 0.00 N ATOM 26 CA TYR A 2 -12.009 -1.577 -8.276 1.00 0.00 C ATOM 27 C TYR A 2 -13.116 -2.625 -8.305 1.00 0.00 C ATOM 28 O TYR A 2 -14.216 -2.354 -8.744 1.00 0.00 O ATOM 29 CB TYR A 2 -12.568 -0.262 -8.831 1.00 0.00 C ATOM 30 CG TYR A 2 -11.463 0.796 -8.841 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.106 1.448 -7.678 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.809 1.114 -10.014 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.111 2.404 -7.689 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.814 2.070 -10.024 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.457 2.722 -8.861 1.00 0.00 C ATOM 36 OH TYR A 2 -8.461 3.676 -8.871 1.00 0.00 O ATOM 0 H TYR A 2 -11.043 -2.010 -10.129 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.665 -1.460 -7.248 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.950 -0.414 -9.840 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.405 0.076 -8.221 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.609 1.208 -6.753 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.078 0.611 -10.931 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.842 2.907 -6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.311 2.310 -10.949 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.109 3.772 -9.781 1.00 0.00 H new ATOM 46 N ILE A 3 -12.796 -3.805 -7.835 1.00 0.00 N ATOM 47 CA ILE A 3 -13.805 -4.901 -7.818 1.00 0.00 C ATOM 48 C ILE A 3 -14.003 -5.419 -6.397 1.00 0.00 C ATOM 49 O ILE A 3 -13.180 -6.156 -5.891 1.00 0.00 O ATOM 50 CB ILE A 3 -13.278 -6.047 -8.686 1.00 0.00 C ATOM 51 CG1 ILE A 3 -12.819 -5.504 -10.034 1.00 0.00 C ATOM 52 CG2 ILE A 3 -14.421 -7.047 -8.922 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.337 -6.667 -10.905 1.00 0.00 C ATOM 0 H ILE A 3 -11.879 -4.054 -7.463 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.756 -4.525 -8.195 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.440 -6.531 -8.184 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.638 -4.980 -10.527 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.016 -4.781 -9.894 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.062 -7.871 -9.539 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.768 -7.436 -7.965 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.245 -6.545 -9.430 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.007 -6.286 -11.871 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.506 -7.172 -10.411 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.154 -7.373 -11.054 1.00 0.00 H new ATOM 65 N CYS A 4 -15.090 -5.032 -5.766 1.00 0.00 N ATOM 66 CA CYS A 4 -15.312 -5.518 -4.381 1.00 0.00 C ATOM 67 C CYS A 4 -15.107 -7.018 -4.303 1.00 0.00 C ATOM 68 O CYS A 4 -15.817 -7.781 -4.926 1.00 0.00 O ATOM 69 CB CYS A 4 -16.742 -5.206 -3.928 1.00 0.00 C ATOM 70 SG CYS A 4 -17.287 -6.024 -2.411 1.00 0.00 S ATOM 0 H CYS A 4 -15.810 -4.417 -6.145 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.596 -5.012 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.831 -4.129 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.425 -5.481 -4.732 1.00 0.00 H new ATOM 75 N GLU A 5 -14.147 -7.412 -3.529 1.00 0.00 N ATOM 76 CA GLU A 5 -13.866 -8.857 -3.385 1.00 0.00 C ATOM 77 C GLU A 5 -15.063 -9.610 -2.802 1.00 0.00 C ATOM 78 O GLU A 5 -15.132 -10.820 -2.889 1.00 0.00 O ATOM 79 CB GLU A 5 -12.672 -9.023 -2.434 1.00 0.00 C ATOM 80 CG GLU A 5 -11.377 -8.758 -3.205 1.00 0.00 C ATOM 81 CD GLU A 5 -10.191 -8.827 -2.242 1.00 0.00 C ATOM 82 OE1 GLU A 5 -10.412 -9.318 -1.147 1.00 0.00 O ATOM 83 OE2 GLU A 5 -9.132 -8.385 -2.654 1.00 0.00 O ATOM 0 H GLU A 5 -13.542 -6.794 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.653 -9.268 -4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -12.759 -8.331 -1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -12.661 -10.030 -2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.257 -9.493 -4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.417 -7.778 -3.680 1.00 0.00 H new ATOM 90 N GLU A 6 -15.984 -8.885 -2.219 1.00 0.00 N ATOM 91 CA GLU A 6 -17.166 -9.554 -1.636 1.00 0.00 C ATOM 92 C GLU A 6 -18.314 -9.635 -2.642 1.00 0.00 C ATOM 93 O GLU A 6 -18.653 -10.704 -3.110 1.00 0.00 O ATOM 94 CB GLU A 6 -17.628 -8.745 -0.412 1.00 0.00 C ATOM 95 CG GLU A 6 -18.481 -9.642 0.486 1.00 0.00 C ATOM 96 CD GLU A 6 -17.565 -10.539 1.322 1.00 0.00 C ATOM 97 OE1 GLU A 6 -16.389 -10.565 0.997 1.00 0.00 O ATOM 98 OE2 GLU A 6 -18.093 -11.147 2.238 1.00 0.00 O ATOM 0 H GLU A 6 -15.962 -7.869 -2.126 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.890 -10.570 -1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.765 -8.372 0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.203 -7.876 -0.731 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.107 -9.033 1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.151 -10.251 -0.120 1.00 0.00 H new ATOM 105 N CYS A 7 -18.892 -8.507 -2.956 1.00 0.00 N ATOM 106 CA CYS A 7 -20.018 -8.512 -3.929 1.00 0.00 C ATOM 107 C CYS A 7 -19.511 -8.674 -5.353 1.00 0.00 C ATOM 108 O CYS A 7 -20.026 -9.472 -6.111 1.00 0.00 O ATOM 109 CB CYS A 7 -20.759 -7.169 -3.852 1.00 0.00 C ATOM 110 SG CYS A 7 -21.053 -6.457 -2.236 1.00 0.00 S ATOM 0 H CYS A 7 -18.636 -7.592 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 7 -20.674 -9.345 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -20.195 -6.443 -4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -21.725 -7.293 -4.342 1.00 0.00 H new ATOM 115 N GLY A 8 -18.504 -7.906 -5.687 1.00 0.00 N ATOM 116 CA GLY A 8 -17.935 -7.986 -7.061 1.00 0.00 C ATOM 117 C GLY A 8 -18.307 -6.728 -7.850 1.00 0.00 C ATOM 118 O GLY A 8 -18.147 -6.677 -9.054 1.00 0.00 O ATOM 0 H GLY A 8 -18.055 -7.231 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.851 -8.087 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -18.314 -8.872 -7.571 1.00 0.00 H new ATOM 122 N ILE A 9 -18.800 -5.733 -7.151 1.00 0.00 N ATOM 123 CA ILE A 9 -19.185 -4.481 -7.843 1.00 0.00 C ATOM 124 C ILE A 9 -18.010 -3.928 -8.643 1.00 0.00 C ATOM 125 O ILE A 9 -16.931 -3.752 -8.117 1.00 0.00 O ATOM 126 CB ILE A 9 -19.625 -3.448 -6.792 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.444 -2.355 -7.463 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.383 -2.799 -6.154 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.916 -2.771 -7.485 1.00 0.00 C ATOM 0 H ILE A 9 -18.948 -5.741 -6.142 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.004 -4.689 -8.532 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.220 -3.951 -6.030 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.328 -1.414 -6.925 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.086 -2.187 -8.479 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.697 -2.067 -5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.777 -3.567 -5.674 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.795 -2.302 -6.926 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.507 -1.991 -7.965 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.023 -3.702 -8.042 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.268 -2.917 -6.464 1.00 0.00 H new ATOM 141 N ARG A 10 -18.242 -3.670 -9.903 1.00 0.00 N ATOM 142 CA ARG A 10 -17.149 -3.127 -10.756 1.00 0.00 C ATOM 143 C ARG A 10 -17.328 -1.632 -11.000 1.00 0.00 C ATOM 144 O ARG A 10 -18.086 -1.228 -11.860 1.00 0.00 O ATOM 145 CB ARG A 10 -17.193 -3.858 -12.108 1.00 0.00 C ATOM 146 CG ARG A 10 -15.869 -3.637 -12.847 1.00 0.00 C ATOM 147 CD ARG A 10 -15.829 -4.539 -14.081 1.00 0.00 C ATOM 148 NE ARG A 10 -16.835 -4.053 -15.069 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.201 -4.833 -16.050 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.648 -6.028 -15.772 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.108 -4.394 -17.276 1.00 0.00 N ATOM 0 H ARG A 10 -19.135 -3.811 -10.374 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.195 -3.279 -10.251 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.363 -4.923 -11.953 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.024 -3.487 -12.708 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.773 -2.592 -13.142 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.029 -3.862 -12.189 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.832 -4.529 -14.522 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.044 -5.570 -13.801 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.234 -3.119 -14.979 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.707 -6.338 -14.802 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.939 -6.652 -16.525 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.754 -3.455 -17.456 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.390 -4.990 -18.054 1.00 0.00 H new HETATM 165 N ABA A 11 -16.619 -0.839 -10.228 1.00 0.00 N HETATM 166 CA ABA A 11 -16.718 0.640 -10.385 1.00 0.00 C HETATM 167 C ABA A 11 -15.362 1.226 -10.765 1.00 0.00 C HETATM 168 O ABA A 11 -14.570 1.573 -9.912 1.00 0.00 O HETATM 169 CB ABA A 11 -17.151 1.255 -9.045 1.00 0.00 C HETATM 170 CG ABA A 11 -18.423 0.566 -8.541 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.230 -0.498 -8.402 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -19.222 0.697 -9.271 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.724 1.007 -7.591 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -17.330 2.323 -9.166 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.353 1.146 -8.311 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.442 0.863 -11.168 1.00 0.00 H new ATOM 178 N LYS A 12 -15.119 1.321 -12.040 1.00 0.00 N ATOM 179 CA LYS A 12 -13.823 1.877 -12.502 1.00 0.00 C ATOM 180 C LYS A 12 -13.484 3.185 -11.788 1.00 0.00 C ATOM 181 O LYS A 12 -12.376 3.672 -11.888 1.00 0.00 O ATOM 182 CB LYS A 12 -13.931 2.156 -14.006 1.00 0.00 C ATOM 183 CG LYS A 12 -14.179 0.839 -14.745 1.00 0.00 C ATOM 184 CD LYS A 12 -14.801 1.141 -16.110 1.00 0.00 C ATOM 185 CE LYS A 12 -14.827 -0.140 -16.944 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.478 -0.419 -17.513 1.00 0.00 N ATOM 0 H LYS A 12 -15.761 1.038 -12.780 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.037 1.155 -12.282 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.744 2.855 -14.201 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.015 2.623 -14.368 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.242 0.296 -14.870 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.843 0.200 -14.162 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.812 1.528 -15.985 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.226 1.912 -16.623 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.148 -0.978 -16.325 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.555 -0.042 -17.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.547 -1.189 -18.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.114 0.437 -17.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.830 -0.700 -16.749 1.00 0.00 H new ATOM 200 N LYS A 13 -14.443 3.727 -11.078 1.00 0.00 N ATOM 201 CA LYS A 13 -14.187 5.003 -10.356 1.00 0.00 C ATOM 202 C LYS A 13 -13.920 4.746 -8.845 1.00 0.00 C ATOM 203 O LYS A 13 -14.674 4.029 -8.215 1.00 0.00 O ATOM 204 CB LYS A 13 -15.456 5.866 -10.480 1.00 0.00 C ATOM 205 CG LYS A 13 -15.495 6.518 -11.871 1.00 0.00 C ATOM 206 CD LYS A 13 -14.425 7.617 -11.969 1.00 0.00 C ATOM 207 CE LYS A 13 -15.096 8.928 -12.379 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.126 9.322 -11.377 1.00 0.00 N ATOM 0 H LYS A 13 -15.382 3.343 -10.970 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.313 5.493 -10.786 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -16.343 5.251 -10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -15.464 6.633 -9.706 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.325 5.764 -12.640 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.482 6.943 -12.055 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.919 7.736 -11.011 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.665 7.339 -12.699 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.347 9.715 -12.468 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.558 8.816 -13.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.135 10.357 -11.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -17.062 8.997 -11.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.902 8.887 -10.459 1.00 0.00 H new ATOM 222 N PRO A 14 -12.849 5.329 -8.271 1.00 0.00 N ATOM 223 CA PRO A 14 -12.555 5.120 -6.848 1.00 0.00 C ATOM 224 C PRO A 14 -13.682 5.653 -5.974 1.00 0.00 C ATOM 225 O PRO A 14 -14.281 4.916 -5.230 1.00 0.00 O ATOM 226 CB PRO A 14 -11.269 5.927 -6.579 1.00 0.00 C ATOM 227 CG PRO A 14 -10.898 6.668 -7.893 1.00 0.00 C ATOM 228 CD PRO A 14 -11.884 6.206 -8.975 1.00 0.00 C ATOM 0 HA PRO A 14 -12.444 4.060 -6.618 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.426 6.639 -5.769 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.459 5.266 -6.270 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.958 7.748 -7.755 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.873 6.441 -8.186 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.388 7.055 -9.437 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.371 5.667 -9.772 1.00 0.00 H new ATOM 236 N SER A 15 -13.953 6.929 -6.087 1.00 0.00 N ATOM 237 CA SER A 15 -15.043 7.519 -5.262 1.00 0.00 C ATOM 238 C SER A 15 -16.235 6.572 -5.181 1.00 0.00 C ATOM 239 O SER A 15 -16.853 6.430 -4.143 1.00 0.00 O ATOM 240 CB SER A 15 -15.498 8.831 -5.918 1.00 0.00 C ATOM 241 OG SER A 15 -15.903 8.445 -7.224 1.00 0.00 O ATOM 0 H SER A 15 -13.471 7.579 -6.708 1.00 0.00 H new ATOM 0 HA SER A 15 -14.667 7.696 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.318 9.289 -5.366 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.689 9.561 -5.951 1.00 0.00 H new ATOM 0 HG SER A 15 -16.214 9.233 -7.717 1.00 0.00 H new ATOM 247 N MET A 16 -16.529 5.932 -6.280 1.00 0.00 N ATOM 248 CA MET A 16 -17.673 4.991 -6.285 1.00 0.00 C ATOM 249 C MET A 16 -17.329 3.741 -5.479 1.00 0.00 C ATOM 250 O MET A 16 -18.053 3.366 -4.578 1.00 0.00 O ATOM 251 CB MET A 16 -17.967 4.591 -7.735 1.00 0.00 C ATOM 252 CG MET A 16 -18.746 5.719 -8.417 1.00 0.00 C ATOM 253 SD MET A 16 -20.477 5.940 -7.937 1.00 0.00 S ATOM 254 CE MET A 16 -21.081 6.539 -9.535 1.00 0.00 C ATOM 0 H MET A 16 -16.029 6.022 -7.164 1.00 0.00 H new ATOM 0 HA MET A 16 -18.543 5.471 -5.837 1.00 0.00 H new ATOM 0 HB2 MET A 16 -17.036 4.401 -8.269 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.544 3.667 -7.761 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.221 6.655 -8.226 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.713 5.549 -9.493 1.00 0.00 H new ATOM 0 HE1 MET A 16 -22.150 6.743 -9.467 1.00 0.00 H new ATOM 0 HE2 MET A 16 -20.553 7.454 -9.804 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.904 5.781 -10.298 1.00 0.00 H new ATOM 264 N LEU A 17 -16.226 3.113 -5.816 1.00 0.00 N ATOM 265 CA LEU A 17 -15.837 1.895 -5.068 1.00 0.00 C ATOM 266 C LEU A 17 -15.533 2.287 -3.632 1.00 0.00 C ATOM 267 O LEU A 17 -16.140 1.790 -2.706 1.00 0.00 O ATOM 268 CB LEU A 17 -14.567 1.308 -5.713 1.00 0.00 C ATOM 269 CG LEU A 17 -14.386 -0.190 -5.333 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.353 -0.352 -3.804 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.528 -1.042 -5.925 1.00 0.00 C ATOM 0 H LEU A 17 -15.593 3.393 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.640 1.158 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.627 1.407 -6.797 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.695 1.876 -5.389 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.439 -0.536 -5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.226 -1.405 -3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.521 0.222 -3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.288 0.012 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.384 -2.086 -5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.483 -0.692 -5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.525 -0.951 -7.011 1.00 0.00 H new ATOM 283 N LYS A 18 -14.587 3.183 -3.485 1.00 0.00 N ATOM 284 CA LYS A 18 -14.201 3.649 -2.129 1.00 0.00 C ATOM 285 C LYS A 18 -15.423 3.740 -1.221 1.00 0.00 C ATOM 286 O LYS A 18 -15.395 3.315 -0.086 1.00 0.00 O ATOM 287 CB LYS A 18 -13.583 5.049 -2.258 1.00 0.00 C ATOM 288 CG LYS A 18 -12.208 4.935 -2.919 1.00 0.00 C ATOM 289 CD LYS A 18 -11.482 6.278 -2.812 1.00 0.00 C ATOM 290 CE LYS A 18 -10.038 6.103 -3.279 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.154 5.779 -2.124 1.00 0.00 N ATOM 0 H LYS A 18 -14.068 3.609 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.493 2.942 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.232 5.693 -2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.490 5.510 -1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.623 4.153 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.317 4.650 -3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.986 7.028 -3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.504 6.637 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.983 5.307 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.693 7.016 -3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.176 5.663 -2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.194 6.552 -1.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.475 4.896 -1.678 1.00 0.00 H new ATOM 305 N LYS A 19 -16.477 4.304 -1.733 1.00 0.00 N ATOM 306 CA LYS A 19 -17.692 4.424 -0.913 1.00 0.00 C ATOM 307 C LYS A 19 -18.337 3.054 -0.737 1.00 0.00 C ATOM 308 O LYS A 19 -18.763 2.693 0.345 1.00 0.00 O ATOM 309 CB LYS A 19 -18.682 5.346 -1.638 1.00 0.00 C ATOM 310 CG LYS A 19 -18.257 6.801 -1.428 1.00 0.00 C ATOM 311 CD LYS A 19 -19.118 7.704 -2.312 1.00 0.00 C ATOM 312 CE LYS A 19 -19.593 8.904 -1.492 1.00 0.00 C ATOM 313 NZ LYS A 19 -20.638 8.485 -0.515 1.00 0.00 N ATOM 0 H LYS A 19 -16.543 4.682 -2.678 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.433 4.830 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.705 5.111 -2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.691 5.190 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.372 7.079 -0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.203 6.925 -1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.545 8.042 -3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.974 7.149 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.749 9.348 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.993 9.671 -2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.184 9.317 -0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.275 7.796 -0.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.184 8.050 0.313 1.00 0.00 H new ATOM 327 N HIS A 20 -18.372 2.303 -1.808 1.00 0.00 N ATOM 328 CA HIS A 20 -18.979 0.956 -1.738 1.00 0.00 C ATOM 329 C HIS A 20 -18.290 0.108 -0.683 1.00 0.00 C ATOM 330 O HIS A 20 -18.934 -0.459 0.177 1.00 0.00 O ATOM 331 CB HIS A 20 -18.804 0.269 -3.101 1.00 0.00 C ATOM 332 CG HIS A 20 -19.302 -1.161 -3.012 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.335 -1.632 -3.601 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.771 -2.214 -2.307 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.488 -2.871 -3.322 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.539 -3.279 -2.512 1.00 0.00 N ATOM 0 H HIS A 20 -18.006 2.570 -2.722 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.033 1.058 -1.479 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.357 0.811 -3.868 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.755 0.283 -3.395 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.952 -1.094 -4.209 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.883 -2.182 -1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.286 -3.494 -3.700 1.00 0.00 H new ATOM 344 N ILE A 21 -16.984 0.033 -0.761 1.00 0.00 N ATOM 345 CA ILE A 21 -16.255 -0.783 0.242 1.00 0.00 C ATOM 346 C ILE A 21 -16.567 -0.287 1.652 1.00 0.00 C ATOM 347 O ILE A 21 -16.642 -1.066 2.583 1.00 0.00 O ATOM 348 CB ILE A 21 -14.732 -0.709 -0.037 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.064 -2.018 0.388 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.098 0.421 0.793 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.516 -3.163 -0.530 1.00 0.00 C ATOM 0 H ILE A 21 -16.406 0.494 -1.464 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.578 -1.821 0.166 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.589 -0.528 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.980 -1.913 0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.321 -2.247 1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.028 0.465 0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.558 1.372 0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.259 0.228 1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.035 -4.090 -0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.598 -3.276 -0.465 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.236 -2.936 -1.559 1.00 0.00 H new ATOM 363 N ARG A 22 -16.768 0.999 1.784 1.00 0.00 N ATOM 364 CA ARG A 22 -17.075 1.544 3.127 1.00 0.00 C ATOM 365 C ARG A 22 -18.520 1.261 3.498 1.00 0.00 C ATOM 366 O ARG A 22 -18.906 1.410 4.630 1.00 0.00 O ATOM 367 CB ARG A 22 -16.850 3.065 3.103 1.00 0.00 C ATOM 368 CG ARG A 22 -15.353 3.349 3.258 1.00 0.00 C ATOM 369 CD ARG A 22 -15.082 4.823 2.945 1.00 0.00 C ATOM 370 NE ARG A 22 -13.607 5.048 2.928 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.128 6.204 3.300 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.207 6.543 4.558 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.586 6.981 2.403 1.00 0.00 N ATOM 0 H ARG A 22 -16.732 1.682 1.027 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.425 1.071 3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.218 3.486 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.409 3.541 3.908 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.030 3.116 4.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.779 2.711 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.516 5.090 1.981 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.552 5.460 3.694 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.977 4.304 2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.637 5.909 5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.838 7.442 4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.542 6.682 1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.207 7.888 2.676 1.00 0.00 H new ATOM 387 N THR A 23 -19.298 0.853 2.535 1.00 0.00 N ATOM 388 CA THR A 23 -20.716 0.562 2.846 1.00 0.00 C ATOM 389 C THR A 23 -20.831 -0.773 3.579 1.00 0.00 C ATOM 390 O THR A 23 -21.835 -1.052 4.205 1.00 0.00 O ATOM 391 CB THR A 23 -21.512 0.491 1.527 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.021 1.559 0.741 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.013 0.825 1.732 1.00 0.00 C ATOM 0 H THR A 23 -19.017 0.712 1.565 1.00 0.00 H new ATOM 0 HA THR A 23 -21.115 1.351 3.484 1.00 0.00 H new ATOM 0 HB THR A 23 -21.410 -0.508 1.103 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.171 1.874 1.112 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.533 0.762 0.776 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.452 0.114 2.431 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.110 1.834 2.132 1.00 0.00 H new ATOM 401 N HIS A 24 -19.798 -1.579 3.488 1.00 0.00 N ATOM 402 CA HIS A 24 -19.845 -2.894 4.180 1.00 0.00 C ATOM 403 C HIS A 24 -19.632 -2.699 5.673 1.00 0.00 C ATOM 404 O HIS A 24 -19.558 -3.650 6.426 1.00 0.00 O ATOM 405 CB HIS A 24 -18.708 -3.782 3.647 1.00 0.00 C ATOM 406 CG HIS A 24 -19.137 -4.458 2.343 1.00 0.00 C ATOM 407 ND1 HIS A 24 -19.870 -5.508 2.249 1.00 0.00 N ATOM 408 CD2 HIS A 24 -18.811 -4.130 1.042 1.00 0.00 C ATOM 409 CE1 HIS A 24 -20.017 -5.848 1.020 1.00 0.00 C ATOM 410 NE2 HIS A 24 -19.377 -5.024 0.240 1.00 0.00 N ATOM 0 H HIS A 24 -18.941 -1.382 2.972 1.00 0.00 H new ATOM 0 HA HIS A 24 -20.815 -3.357 3.999 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -17.815 -3.180 3.477 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -18.447 -4.537 4.389 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -20.279 -6.003 3.041 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.203 -3.293 0.731 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -20.591 -6.698 0.680 1.00 0.00 H new ATOM 418 N THR A 25 -19.538 -1.459 6.075 1.00 0.00 N ATOM 419 CA THR A 25 -19.329 -1.170 7.502 1.00 0.00 C ATOM 420 C THR A 25 -20.662 -0.939 8.190 1.00 0.00 C ATOM 421 O THR A 25 -21.456 -1.846 8.350 1.00 0.00 O ATOM 422 CB THR A 25 -18.503 0.117 7.587 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.247 1.076 6.885 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.194 -0.016 6.795 1.00 0.00 C ATOM 0 H THR A 25 -19.598 -0.641 5.468 1.00 0.00 H new ATOM 0 HA THR A 25 -18.824 -2.006 7.986 1.00 0.00 H new ATOM 0 HB THR A 25 -18.291 0.353 8.630 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.916 1.137 5.965 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.626 0.911 6.872 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.604 -0.837 7.202 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.421 -0.217 5.748 1.00 0.00 H new ATOM 432 N ASP A 26 -20.874 0.273 8.583 1.00 0.00 N ATOM 433 CA ASP A 26 -22.133 0.620 9.263 1.00 0.00 C ATOM 434 C ASP A 26 -22.436 2.073 8.996 1.00 0.00 C ATOM 435 O ASP A 26 -23.065 2.749 9.785 1.00 0.00 O ATOM 436 CB ASP A 26 -21.961 0.403 10.772 1.00 0.00 C ATOM 437 CG ASP A 26 -21.835 -1.094 11.058 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.733 -1.586 10.887 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.849 -1.661 11.432 1.00 0.00 O ATOM 0 H ASP A 26 -20.220 1.046 8.460 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.948 -0.004 8.896 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.075 0.928 11.128 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.814 0.817 11.310 1.00 0.00 H new ATOM 444 N VAL A 27 -21.970 2.520 7.870 1.00 0.00 N ATOM 445 CA VAL A 27 -22.193 3.931 7.483 1.00 0.00 C ATOM 446 C VAL A 27 -23.499 4.094 6.699 1.00 0.00 C ATOM 447 O VAL A 27 -23.541 4.743 5.678 1.00 0.00 O ATOM 448 CB VAL A 27 -20.999 4.371 6.616 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.867 3.435 5.412 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.210 5.810 6.131 1.00 0.00 C ATOM 0 H VAL A 27 -21.441 1.964 7.198 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.274 4.548 8.378 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.087 4.325 7.211 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.022 3.748 4.799 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.705 2.415 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.780 3.475 4.818 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.362 6.115 5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.124 5.864 5.539 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.295 6.475 6.991 1.00 0.00 H new ATOM 460 N ARG A 28 -24.538 3.488 7.210 1.00 0.00 N ATOM 461 CA ARG A 28 -25.866 3.569 6.546 1.00 0.00 C ATOM 462 C ARG A 28 -26.882 4.289 7.466 1.00 0.00 C ATOM 463 O ARG A 28 -27.589 3.645 8.213 1.00 0.00 O ATOM 464 CB ARG A 28 -26.364 2.136 6.324 1.00 0.00 C ATOM 465 CG ARG A 28 -25.628 1.516 5.137 1.00 0.00 C ATOM 466 CD ARG A 28 -25.597 -0.005 5.307 1.00 0.00 C ATOM 467 NE ARG A 28 -24.838 -0.339 6.546 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.030 -1.493 7.122 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.136 -2.560 6.379 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.111 -1.543 8.425 1.00 0.00 N ATOM 0 H ARG A 28 -24.520 2.936 8.067 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.774 4.117 5.608 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.197 1.539 7.221 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.438 2.138 6.138 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.128 1.780 4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.613 1.909 5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.612 -0.398 5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.128 -0.471 4.441 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.175 0.329 6.939 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.068 -2.484 5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.286 -3.471 6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.024 -0.688 8.975 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.261 -2.437 8.893 1.00 0.00 H new ATOM 484 N PRO A 29 -26.932 5.617 7.408 1.00 0.00 N ATOM 485 CA PRO A 29 -27.866 6.381 8.249 1.00 0.00 C ATOM 486 C PRO A 29 -29.331 6.057 7.943 1.00 0.00 C ATOM 487 O PRO A 29 -30.156 6.029 8.832 1.00 0.00 O ATOM 488 CB PRO A 29 -27.581 7.859 7.916 1.00 0.00 C ATOM 489 CG PRO A 29 -26.391 7.892 6.915 1.00 0.00 C ATOM 490 CD PRO A 29 -26.072 6.438 6.536 1.00 0.00 C ATOM 0 HA PRO A 29 -27.720 6.138 9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.462 8.330 7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.336 8.416 8.821 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.650 8.472 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.522 8.371 7.367 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.283 6.249 5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.018 6.211 6.695 1.00 0.00 H new ATOM 498 N TYR A 30 -29.630 5.823 6.697 1.00 0.00 N ATOM 499 CA TYR A 30 -31.039 5.502 6.340 1.00 0.00 C ATOM 500 C TYR A 30 -31.455 4.155 6.930 1.00 0.00 C ATOM 501 O TYR A 30 -30.965 3.127 6.521 1.00 0.00 O ATOM 502 CB TYR A 30 -31.144 5.432 4.806 1.00 0.00 C ATOM 503 CG TYR A 30 -30.847 6.811 4.217 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.771 7.831 4.321 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.650 7.057 3.577 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.500 9.078 3.795 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.379 8.303 3.051 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.302 9.323 3.156 1.00 0.00 C ATOM 509 OH TYR A 30 -30.031 10.571 2.632 1.00 0.00 O ATOM 0 H TYR A 30 -28.970 5.839 5.919 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.696 6.273 6.742 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.440 4.697 4.415 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.142 5.105 4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.713 7.652 4.818 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.919 6.267 3.487 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.231 9.868 3.884 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.437 8.481 2.553 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.142 10.566 2.219 1.00 0.00 H new ATOM 519 N HIS A 31 -32.358 4.195 7.887 1.00 0.00 N ATOM 520 CA HIS A 31 -32.829 2.925 8.527 1.00 0.00 C ATOM 521 C HIS A 31 -34.344 2.780 8.408 1.00 0.00 C ATOM 522 O HIS A 31 -35.072 3.726 8.633 1.00 0.00 O ATOM 523 CB HIS A 31 -32.477 2.980 10.022 1.00 0.00 C ATOM 524 CG HIS A 31 -30.962 3.093 10.194 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.204 4.152 10.655 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.141 2.183 9.942 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.895 3.799 10.653 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -28.950 2.552 10.193 1.00 0.00 N flip ATOM 0 H HIS A 31 -32.785 5.048 8.249 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.350 2.083 8.028 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.970 3.832 10.490 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.843 2.085 10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.409 1.209 9.560 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.033 4.379 10.948 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.131 1.960 10.057 1.00 0.00 H new ATOM 536 N CYS A 32 -34.803 1.600 8.058 1.00 0.00 N ATOM 537 CA CYS A 32 -36.273 1.416 7.933 1.00 0.00 C ATOM 538 C CYS A 32 -36.949 1.644 9.282 1.00 0.00 C ATOM 539 O CYS A 32 -36.354 1.424 10.319 1.00 0.00 O ATOM 540 CB CYS A 32 -36.575 -0.027 7.484 1.00 0.00 C ATOM 541 SG CYS A 32 -38.270 -0.618 7.768 1.00 0.00 S ATOM 0 H CYS A 32 -34.233 0.778 7.859 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.651 2.132 7.203 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.358 -0.107 6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.888 -0.697 8.000 1.00 0.00 H new ATOM 546 N THR A 33 -38.178 2.081 9.247 1.00 0.00 N ATOM 547 CA THR A 33 -38.894 2.325 10.524 1.00 0.00 C ATOM 548 C THR A 33 -39.431 1.015 11.095 1.00 0.00 C ATOM 549 O THR A 33 -40.236 1.010 12.005 1.00 0.00 O ATOM 550 CB THR A 33 -40.068 3.270 10.251 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.528 4.317 9.469 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.532 3.953 11.544 1.00 0.00 C ATOM 0 H THR A 33 -38.710 2.277 8.399 1.00 0.00 H new ATOM 0 HA THR A 33 -38.204 2.765 11.245 1.00 0.00 H new ATOM 0 HB THR A 33 -40.890 2.717 9.796 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.233 4.963 9.255 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.366 4.619 11.324 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.851 3.196 12.261 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.709 4.530 11.966 1.00 0.00 H new ATOM 560 N TYR A 34 -38.970 -0.074 10.540 1.00 0.00 N ATOM 561 CA TYR A 34 -39.428 -1.404 11.021 1.00 0.00 C ATOM 562 C TYR A 34 -38.271 -2.396 11.006 1.00 0.00 C ATOM 563 O TYR A 34 -37.810 -2.835 12.040 1.00 0.00 O ATOM 564 CB TYR A 34 -40.528 -1.923 10.078 1.00 0.00 C ATOM 565 CG TYR A 34 -41.701 -0.939 10.051 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.670 0.168 9.228 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.817 -1.158 10.834 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.738 1.042 9.187 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.885 -0.283 10.792 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.852 0.823 9.970 1.00 0.00 C ATOM 571 OH TYR A 34 -44.919 1.699 9.930 1.00 0.00 O ATOM 0 H TYR A 34 -38.296 -0.097 9.775 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.807 -1.304 12.038 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.126 -2.051 9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.872 -2.902 10.411 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.803 0.352 8.611 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.855 -2.020 11.484 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.701 1.904 8.537 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.753 -0.467 11.408 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.618 1.391 10.544 1.00 0.00 H new ATOM 581 N CYS A 35 -37.826 -2.728 9.825 1.00 0.00 N ATOM 582 CA CYS A 35 -36.699 -3.690 9.709 1.00 0.00 C ATOM 583 C CYS A 35 -35.427 -3.117 10.305 1.00 0.00 C ATOM 584 O CYS A 35 -35.340 -1.937 10.582 1.00 0.00 O ATOM 585 CB CYS A 35 -36.425 -3.954 8.219 1.00 0.00 C ATOM 586 SG CYS A 35 -37.816 -4.365 7.163 1.00 0.00 S ATOM 0 H CYS A 35 -38.193 -2.376 8.941 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.975 -4.601 10.241 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.944 -3.067 7.806 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.704 -4.768 8.152 1.00 0.00 H new ATOM 591 N ASN A 36 -34.461 -3.970 10.490 1.00 0.00 N ATOM 592 CA ASN A 36 -33.179 -3.511 11.062 1.00 0.00 C ATOM 593 C ASN A 36 -32.194 -3.256 9.931 1.00 0.00 C ATOM 594 O ASN A 36 -31.012 -3.076 10.149 1.00 0.00 O ATOM 595 CB ASN A 36 -32.623 -4.618 11.971 1.00 0.00 C ATOM 596 CG ASN A 36 -31.576 -4.019 12.914 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.731 -4.159 14.202 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -30.609 -3.421 12.486 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.509 -4.964 10.268 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.329 -2.595 11.634 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.430 -5.072 12.546 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.177 -5.409 11.369 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.483 -3.309 11.480 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -29.923 -3.031 13.133 1.00 0.00 H new ATOM 605 N PHE A 37 -32.717 -3.249 8.729 1.00 0.00 N ATOM 606 CA PHE A 37 -31.854 -3.012 7.548 1.00 0.00 C ATOM 607 C PHE A 37 -31.591 -1.527 7.363 1.00 0.00 C ATOM 608 O PHE A 37 -32.401 -0.698 7.747 1.00 0.00 O ATOM 609 CB PHE A 37 -32.585 -3.544 6.308 1.00 0.00 C ATOM 610 CG PHE A 37 -31.564 -3.857 5.212 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.741 -4.964 5.313 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.455 -3.037 4.106 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.823 -5.245 4.320 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.537 -3.319 3.115 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.722 -4.422 3.223 1.00 0.00 C ATOM 0 H PHE A 37 -33.705 -3.398 8.523 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.900 -3.519 7.691 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.149 -4.441 6.562 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.303 -2.806 5.951 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.817 -5.612 6.173 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.092 -2.170 4.016 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.184 -6.112 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.458 -2.673 2.253 1.00 0.00 H new ATOM 0 HZ PHE A 37 -29.004 -4.641 2.447 1.00 0.00 H new ATOM 625 N SER A 38 -30.464 -1.215 6.775 1.00 0.00 N ATOM 626 CA SER A 38 -30.126 0.206 6.556 1.00 0.00 C ATOM 627 C SER A 38 -29.514 0.417 5.180 1.00 0.00 C ATOM 628 O SER A 38 -28.856 -0.457 4.650 1.00 0.00 O ATOM 629 CB SER A 38 -29.110 0.619 7.621 1.00 0.00 C ATOM 630 OG SER A 38 -29.192 2.033 7.642 1.00 0.00 O ATOM 0 H SER A 38 -29.772 -1.886 6.442 1.00 0.00 H new ATOM 0 HA SER A 38 -31.034 0.805 6.621 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.354 0.190 8.593 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.105 0.281 7.367 1.00 0.00 H new ATOM 0 HG SER A 38 -28.525 2.390 8.265 1.00 0.00 H new ATOM 636 N PHE A 39 -29.744 1.585 4.631 1.00 0.00 N ATOM 637 CA PHE A 39 -29.196 1.900 3.289 1.00 0.00 C ATOM 638 C PHE A 39 -28.222 3.074 3.353 1.00 0.00 C ATOM 639 O PHE A 39 -28.249 3.864 4.276 1.00 0.00 O ATOM 640 CB PHE A 39 -30.377 2.279 2.393 1.00 0.00 C ATOM 641 CG PHE A 39 -31.573 1.390 2.749 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.311 1.633 3.895 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.928 0.328 1.936 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.383 0.827 4.220 1.00 0.00 C ATOM 645 CE2 PHE A 39 -33.001 -0.475 2.263 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.727 -0.226 3.404 1.00 0.00 C ATOM 0 H PHE A 39 -30.290 2.331 5.061 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.656 1.036 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.633 3.329 2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.111 2.151 1.344 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.046 2.459 4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.361 0.126 1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.953 1.023 5.116 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.271 -1.301 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.566 -0.856 3.659 1.00 0.00 H new ATOM 656 N LYS A 40 -27.377 3.159 2.365 1.00 0.00 N ATOM 657 CA LYS A 40 -26.386 4.262 2.330 1.00 0.00 C ATOM 658 C LYS A 40 -26.949 5.481 1.611 1.00 0.00 C ATOM 659 O LYS A 40 -26.423 6.570 1.738 1.00 0.00 O ATOM 660 CB LYS A 40 -25.161 3.738 1.557 1.00 0.00 C ATOM 661 CG LYS A 40 -24.140 4.865 1.299 1.00 0.00 C ATOM 662 CD LYS A 40 -23.711 5.482 2.627 1.00 0.00 C ATOM 663 CE LYS A 40 -22.413 6.263 2.416 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.238 5.352 2.499 1.00 0.00 N ATOM 0 H LYS A 40 -27.332 2.509 1.580 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.127 4.565 3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.686 2.936 2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.483 3.311 0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.271 4.469 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.580 5.628 0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.491 6.143 3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.564 4.702 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.431 6.755 1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.327 7.047 3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.513 5.776 3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.535 4.438 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.845 5.205 1.547 1.00 0.00 H new ATOM 678 N THR A 41 -28.014 5.278 0.879 1.00 0.00 N ATOM 679 CA THR A 41 -28.622 6.417 0.144 1.00 0.00 C ATOM 680 C THR A 41 -30.126 6.479 0.339 1.00 0.00 C ATOM 681 O THR A 41 -30.763 5.493 0.646 1.00 0.00 O ATOM 682 CB THR A 41 -28.331 6.217 -1.339 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.278 5.262 -1.780 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.967 5.530 -1.531 1.00 0.00 C ATOM 0 H THR A 41 -28.483 4.380 0.761 1.00 0.00 H new ATOM 0 HA THR A 41 -28.198 7.347 0.523 1.00 0.00 H new ATOM 0 HB THR A 41 -28.356 7.175 -1.858 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.369 5.317 -2.754 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.774 5.395 -2.595 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.183 6.150 -1.096 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.976 4.558 -1.037 1.00 0.00 H new ATOM 692 N LYS A 42 -30.662 7.652 0.149 1.00 0.00 N ATOM 693 CA LYS A 42 -32.114 7.826 0.310 1.00 0.00 C ATOM 694 C LYS A 42 -32.859 7.170 -0.843 1.00 0.00 C ATOM 695 O LYS A 42 -34.036 6.884 -0.746 1.00 0.00 O ATOM 696 CB LYS A 42 -32.422 9.332 0.313 1.00 0.00 C ATOM 697 CG LYS A 42 -33.927 9.541 0.499 1.00 0.00 C ATOM 698 CD LYS A 42 -34.209 11.036 0.675 1.00 0.00 C ATOM 699 CE LYS A 42 -35.214 11.482 -0.388 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.486 10.718 -0.256 1.00 0.00 N ATOM 0 H LYS A 42 -30.148 8.494 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.434 7.362 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.873 9.825 1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.094 9.784 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.469 9.155 -0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.278 8.987 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.605 11.230 1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.285 11.607 0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.411 12.549 -0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.793 11.330 -1.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.280 11.308 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.436 9.858 -0.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.631 10.454 0.739 1.00 0.00 H new ATOM 714 N GLY A 43 -32.155 6.939 -1.920 1.00 0.00 N ATOM 715 CA GLY A 43 -32.809 6.299 -3.094 1.00 0.00 C ATOM 716 C GLY A 43 -33.292 4.898 -2.721 1.00 0.00 C ATOM 717 O GLY A 43 -34.474 4.619 -2.745 1.00 0.00 O ATOM 0 H GLY A 43 -31.167 7.164 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.650 6.906 -3.428 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.107 6.242 -3.926 1.00 0.00 H new ATOM 721 N ASN A 44 -32.364 4.046 -2.384 1.00 0.00 N ATOM 722 CA ASN A 44 -32.746 2.670 -2.009 1.00 0.00 C ATOM 723 C ASN A 44 -33.782 2.687 -0.890 1.00 0.00 C ATOM 724 O ASN A 44 -34.680 1.870 -0.860 1.00 0.00 O ATOM 725 CB ASN A 44 -31.491 1.939 -1.515 1.00 0.00 C ATOM 726 CG ASN A 44 -30.563 1.666 -2.700 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.102 2.674 -3.389 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.249 0.533 -3.009 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.365 4.248 -2.354 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.175 2.166 -2.875 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.976 2.542 -0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.769 1.002 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.606 -0.259 -2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.628 0.374 -3.803 1.00 0.00 H new ATOM 735 N LEU A 45 -33.635 3.618 0.014 1.00 0.00 N ATOM 736 CA LEU A 45 -34.603 3.701 1.134 1.00 0.00 C ATOM 737 C LEU A 45 -36.012 3.887 0.585 1.00 0.00 C ATOM 738 O LEU A 45 -36.930 3.190 0.966 1.00 0.00 O ATOM 739 CB LEU A 45 -34.217 4.921 2.009 1.00 0.00 C ATOM 740 CG LEU A 45 -35.252 5.155 3.150 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.546 5.813 2.602 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.591 3.818 3.839 1.00 0.00 C ATOM 0 H LEU A 45 -32.892 4.317 0.022 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.578 2.786 1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.228 4.763 2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.154 5.812 1.385 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.807 5.832 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.251 5.965 3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.302 6.774 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.995 5.163 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.315 3.992 4.635 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.014 3.129 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.684 3.386 4.262 1.00 0.00 H new ATOM 754 N THR A 46 -36.152 4.826 -0.309 1.00 0.00 N ATOM 755 CA THR A 46 -37.487 5.078 -0.900 1.00 0.00 C ATOM 756 C THR A 46 -38.018 3.823 -1.581 1.00 0.00 C ATOM 757 O THR A 46 -39.205 3.569 -1.582 1.00 0.00 O ATOM 758 CB THR A 46 -37.348 6.186 -1.949 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.684 7.246 -1.289 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.722 6.764 -2.320 1.00 0.00 C ATOM 0 H THR A 46 -35.401 5.425 -0.652 1.00 0.00 H new ATOM 0 HA THR A 46 -38.180 5.370 -0.111 1.00 0.00 H new ATOM 0 HB THR A 46 -36.846 5.794 -2.834 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.719 7.077 -1.287 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.597 7.549 -3.066 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.352 5.973 -2.727 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.194 7.181 -1.430 1.00 0.00 H new ATOM 768 N LYS A 47 -37.125 3.059 -2.151 1.00 0.00 N ATOM 769 CA LYS A 47 -37.563 1.818 -2.836 1.00 0.00 C ATOM 770 C LYS A 47 -38.121 0.815 -1.832 1.00 0.00 C ATOM 771 O LYS A 47 -39.135 0.192 -2.074 1.00 0.00 O ATOM 772 CB LYS A 47 -36.351 1.196 -3.546 1.00 0.00 C ATOM 773 CG LYS A 47 -36.804 -0.064 -4.303 1.00 0.00 C ATOM 774 CD LYS A 47 -36.404 -1.320 -3.517 1.00 0.00 C ATOM 775 CE LYS A 47 -34.954 -1.677 -3.850 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.845 -2.141 -5.262 1.00 0.00 N ATOM 0 H LYS A 47 -36.122 3.241 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.346 2.065 -3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.912 1.914 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.579 0.941 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.884 -0.043 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.351 -0.085 -5.294 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.512 -1.144 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -37.064 -2.149 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.314 -0.808 -3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.601 -2.457 -3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.054 -2.811 -5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.729 -2.612 -5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.676 -1.325 -5.884 1.00 0.00 H new ATOM 790 N HIS A 48 -37.450 0.674 -0.718 1.00 0.00 N ATOM 791 CA HIS A 48 -37.938 -0.285 0.303 1.00 0.00 C ATOM 792 C HIS A 48 -39.330 0.109 0.775 1.00 0.00 C ATOM 793 O HIS A 48 -40.151 -0.736 1.075 1.00 0.00 O ATOM 794 CB HIS A 48 -36.980 -0.257 1.504 1.00 0.00 C ATOM 795 CG HIS A 48 -37.505 -1.198 2.590 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.811 -2.426 2.410 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.751 -0.956 3.937 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.216 -2.962 3.497 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.198 -2.093 4.480 1.00 0.00 N ATOM 0 H HIS A 48 -36.596 1.177 -0.478 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.979 -1.283 -0.133 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.981 -0.562 1.194 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.897 0.757 1.894 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.741 -2.914 1.517 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.607 -0.018 4.452 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.530 -3.991 3.594 1.00 0.00 H new ATOM 807 N MET A 49 -39.571 1.390 0.832 1.00 0.00 N ATOM 808 CA MET A 49 -40.903 1.863 1.280 1.00 0.00 C ATOM 809 C MET A 49 -41.919 1.727 0.154 1.00 0.00 C ATOM 810 O MET A 49 -43.074 1.429 0.388 1.00 0.00 O ATOM 811 CB MET A 49 -40.788 3.345 1.666 1.00 0.00 C ATOM 812 CG MET A 49 -40.184 3.452 3.068 1.00 0.00 C ATOM 813 SD MET A 49 -41.090 2.669 4.425 1.00 0.00 S ATOM 814 CE MET A 49 -40.531 3.780 5.738 1.00 0.00 C ATOM 0 H MET A 49 -38.905 2.123 0.588 1.00 0.00 H new ATOM 0 HA MET A 49 -41.232 1.265 2.130 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.163 3.874 0.946 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.770 3.817 1.643 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.183 3.021 3.038 1.00 0.00 H new ATOM 0 HG3 MET A 49 -40.069 4.510 3.306 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.977 3.477 6.685 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.445 3.733 5.816 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.834 4.801 5.505 1.00 0.00 H new ATOM 824 N LYS A 50 -41.469 1.947 -1.051 1.00 0.00 N ATOM 825 CA LYS A 50 -42.391 1.835 -2.206 1.00 0.00 C ATOM 826 C LYS A 50 -43.240 0.576 -2.092 1.00 0.00 C ATOM 827 O LYS A 50 -44.453 0.639 -2.086 1.00 0.00 O ATOM 828 CB LYS A 50 -41.552 1.748 -3.489 1.00 0.00 C ATOM 829 CG LYS A 50 -42.435 2.082 -4.694 1.00 0.00 C ATOM 830 CD LYS A 50 -42.380 3.588 -4.963 1.00 0.00 C ATOM 831 CE LYS A 50 -41.211 3.887 -5.903 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.095 5.354 -6.144 1.00 0.00 N ATOM 0 H LYS A 50 -40.507 2.198 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.048 2.704 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.712 2.441 -3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.133 0.747 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.095 1.532 -5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.463 1.773 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.316 3.925 -5.408 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.258 4.133 -4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -40.284 3.509 -5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.357 3.368 -6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.296 5.539 -6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.973 5.705 -6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -40.934 5.843 -5.240 1.00 0.00 H new ATOM 846 N SER A 51 -42.583 -0.549 -2.002 1.00 0.00 N ATOM 847 CA SER A 51 -43.332 -1.822 -1.886 1.00 0.00 C ATOM 848 C SER A 51 -44.324 -1.757 -0.732 1.00 0.00 C ATOM 849 O SER A 51 -44.096 -1.074 0.247 1.00 0.00 O ATOM 850 CB SER A 51 -42.329 -2.951 -1.612 1.00 0.00 C ATOM 851 OG SER A 51 -42.992 -4.122 -2.067 1.00 0.00 O ATOM 0 H SER A 51 -41.567 -0.637 -2.004 1.00 0.00 H new ATOM 0 HA SER A 51 -43.880 -2.001 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.392 -2.790 -2.146 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.084 -3.018 -0.552 1.00 0.00 H new ATOM 0 HG SER A 51 -42.413 -4.900 -1.929 1.00 0.00 H new ATOM 857 N LYS A 52 -45.408 -2.468 -0.865 1.00 0.00 N ATOM 858 CA LYS A 52 -46.420 -2.455 0.218 1.00 0.00 C ATOM 859 C LYS A 52 -45.961 -3.304 1.398 1.00 0.00 C ATOM 860 O LYS A 52 -46.743 -4.013 1.998 1.00 0.00 O ATOM 861 CB LYS A 52 -47.729 -3.038 -0.335 1.00 0.00 C ATOM 862 CG LYS A 52 -48.344 -2.038 -1.318 1.00 0.00 C ATOM 863 CD LYS A 52 -49.749 -2.507 -1.705 1.00 0.00 C ATOM 864 CE LYS A 52 -50.456 -1.390 -2.474 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.709 -0.221 -1.583 1.00 0.00 N ATOM 0 H LYS A 52 -45.633 -3.052 -1.671 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.563 -1.430 0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.537 -3.987 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.424 -3.241 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.391 -1.048 -0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.719 -1.953 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.690 -3.406 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -50.318 -2.767 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.846 -1.082 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.399 -1.759 -2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.716 0.036 -1.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.455 -0.468 -0.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.133 0.586 -1.897 1.00 0.00 H new ATOM 879 N ALA A 53 -44.695 -3.215 1.709 1.00 0.00 N ATOM 880 CA ALA A 53 -44.167 -4.009 2.845 1.00 0.00 C ATOM 881 C ALA A 53 -44.868 -3.626 4.143 1.00 0.00 C ATOM 882 O ALA A 53 -45.874 -4.206 4.501 1.00 0.00 O ATOM 883 CB ALA A 53 -42.668 -3.712 2.988 1.00 0.00 C ATOM 0 H ALA A 53 -44.012 -2.630 1.227 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.341 -5.068 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.261 -4.287 3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.153 -3.989 2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.524 -2.648 3.178 1.00 0.00 H new ATOM 889 N HIS A 54 -44.322 -2.656 4.827 1.00 0.00 N ATOM 890 CA HIS A 54 -44.944 -2.224 6.100 1.00 0.00 C ATOM 891 C HIS A 54 -44.787 -0.723 6.311 1.00 0.00 C ATOM 892 O HIS A 54 -43.862 -0.277 6.958 1.00 0.00 O ATOM 893 CB HIS A 54 -44.248 -2.956 7.250 1.00 0.00 C ATOM 894 CG HIS A 54 -42.777 -3.206 6.899 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.283 -4.350 6.619 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.696 -2.326 6.869 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.023 -4.271 6.428 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.606 -3.041 6.567 1.00 0.00 N ATOM 0 H HIS A 54 -43.478 -2.151 4.557 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.008 -2.458 6.067 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.317 -2.365 8.163 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.750 -3.904 7.445 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.824 -5.213 6.556 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.732 -1.263 7.055 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.387 -5.109 6.184 1.00 0.00 H new ATOM 906 N SER A 55 -45.699 0.027 5.763 1.00 0.00 N ATOM 907 CA SER A 55 -45.621 1.499 5.921 1.00 0.00 C ATOM 908 C SER A 55 -47.009 2.124 5.834 1.00 0.00 C ATOM 909 O SER A 55 -47.241 3.023 5.050 1.00 0.00 O ATOM 910 CB SER A 55 -44.752 2.064 4.789 1.00 0.00 C ATOM 911 OG SER A 55 -45.451 1.710 3.605 1.00 0.00 O ATOM 0 H SER A 55 -46.489 -0.315 5.216 1.00 0.00 H new ATOM 0 HA SER A 55 -45.192 1.731 6.896 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.637 3.144 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.750 1.635 4.804 1.00 0.00 H new ATOM 0 HG SER A 55 -46.270 2.244 3.537 1.00 0.00 H new ATOM 917 N LYS A 56 -47.909 1.634 6.643 1.00 0.00 N ATOM 918 CA LYS A 56 -49.285 2.187 6.622 1.00 0.00 C ATOM 919 C LYS A 56 -49.262 3.700 6.818 1.00 0.00 C ATOM 920 O LYS A 56 -50.163 4.397 6.394 1.00 0.00 O ATOM 921 CB LYS A 56 -50.081 1.547 7.769 1.00 0.00 C ATOM 922 CG LYS A 56 -49.890 0.027 7.724 1.00 0.00 C ATOM 923 CD LYS A 56 -48.983 -0.405 8.880 1.00 0.00 C ATOM 924 CE LYS A 56 -49.760 -0.306 10.196 1.00 0.00 C ATOM 925 NZ LYS A 56 -50.080 -1.667 10.715 1.00 0.00 N ATOM 0 H LYS A 56 -47.749 0.880 7.311 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.745 1.968 5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.742 1.940 8.727 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.138 1.796 7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.855 -0.474 7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.449 -0.267 6.772 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -48.638 -1.427 8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -48.097 0.229 8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.172 0.242 10.932 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -50.681 0.257 10.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -50.607 -1.583 11.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -50.659 -2.177 10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -49.197 -2.191 10.882 1.00 0.00 H new ATOM 939 N LYS A 57 -48.227 4.178 7.455 1.00 0.00 N ATOM 940 CA LYS A 57 -48.121 5.636 7.691 1.00 0.00 C ATOM 941 C LYS A 57 -46.759 5.989 8.279 1.00 0.00 C ATOM 942 O LYS A 57 -46.272 5.174 9.045 1.00 0.00 O ATOM 943 CB LYS A 57 -49.212 6.053 8.688 1.00 0.00 C ATOM 944 CG LYS A 57 -49.333 7.578 8.687 1.00 0.00 C ATOM 945 CD LYS A 57 -50.074 8.023 9.949 1.00 0.00 C ATOM 946 CE LYS A 57 -51.451 7.358 9.982 1.00 0.00 C ATOM 947 NZ LYS A 57 -52.387 8.140 10.838 1.00 0.00 N ATOM 948 OXT LYS A 57 -46.280 7.055 7.931 1.00 0.00 O ATOM 0 H LYS A 57 -47.455 3.619 7.819 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.241 6.158 6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -50.165 5.600 8.414 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.965 5.696 9.688 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -48.343 8.034 8.652 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -49.869 7.912 7.799 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.503 7.750 10.836 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -50.180 9.108 9.960 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -51.850 7.284 8.970 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -51.362 6.341 10.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -53.317 7.675 10.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -52.012 8.189 11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -52.486 9.102 10.456 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -19.278 -5.097 -1.736 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.726 -2.405 6.384 1.00 0.00 ZN