USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, 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 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 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= -0.102 USER MOD Set 2.1: A 41 THR OG1 : rot -142:sc=0.000708 USER MOD Set 2.2: A 44 ASN :FLIP amide:sc= 0.073 F(o=-2.7!,f=0.074) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -3.16 K(o=-4.1,f=-6.4!) USER MOD Set 3.2: A 38 SER OG : rot -157:sc= -0.928 USER MOD Single : A 1 LYS N :NH3+ -167:sc= -0.827 (180deg=-1.26) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= -0.25 (180deg=-1.01) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.032 (180deg=-0.325) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.338 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+ 164:sc= -0.0109 (180deg=-0.267) USER MOD Single : A 23 THR OG1 : rot -160:sc= -0.494 USER MOD Single : A 25 THR OG1 : rot -115:sc= -0.285! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.706 X(o=-0.71,f=-0.71) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.461) USER MOD Single : A 42 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.000298) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -136:sc= -1.7 (180deg=-3.49!) USER MOD Single : A 51 SER OG : rot 65:sc= -0.473! USER MOD Single : A 52 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.175) USER MOD Single : A 56 LYS NZ :NH3+ -169:sc= -1.25 (180deg=-1.56) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.567 -3.841 -10.327 1.00 0.00 N ATOM 2 CA LYS A 1 -9.299 -2.678 -10.886 1.00 0.00 C ATOM 3 C LYS A 1 -10.282 -2.136 -9.857 1.00 0.00 C ATOM 4 O LYS A 1 -9.890 -1.666 -8.807 1.00 0.00 O ATOM 5 CB LYS A 1 -10.087 -3.104 -12.136 1.00 0.00 C ATOM 6 CG LYS A 1 -9.110 -3.609 -13.201 1.00 0.00 C ATOM 7 CD LYS A 1 -9.037 -5.135 -13.135 1.00 0.00 C ATOM 8 CE LYS A 1 -7.931 -5.625 -14.073 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.639 -4.955 -13.753 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.755 -4.066 -10.937 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.228 -3.611 -9.371 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.204 -4.662 -10.280 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.573 -1.908 -11.148 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.801 -3.887 -11.881 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.661 -2.262 -12.523 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.437 -3.291 -14.191 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.122 -3.179 -13.038 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.834 -5.458 -12.114 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.994 -5.570 -13.423 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.820 -6.705 -13.980 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.207 -5.421 -15.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.850 -5.564 -14.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.585 -4.047 -14.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.580 -4.786 -12.729 1.00 0.00 H new ATOM 25 N TYR A 2 -11.545 -2.209 -10.176 1.00 0.00 N ATOM 26 CA TYR A 2 -12.565 -1.701 -9.227 1.00 0.00 C ATOM 27 C TYR A 2 -13.871 -2.468 -9.372 1.00 0.00 C ATOM 28 O TYR A 2 -14.877 -1.916 -9.774 1.00 0.00 O ATOM 29 CB TYR A 2 -12.819 -0.225 -9.540 1.00 0.00 C ATOM 30 CG TYR A 2 -11.503 0.546 -9.422 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.005 0.891 -8.184 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.797 0.912 -10.552 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.821 1.590 -8.075 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.613 1.612 -10.442 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.117 1.956 -9.203 1.00 0.00 C ATOM 36 OH TYR A 2 -7.936 2.661 -9.093 1.00 0.00 O ATOM 0 H TYR A 2 -11.909 -2.596 -11.047 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.200 -1.829 -8.208 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.228 -0.119 -10.545 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.557 0.184 -8.850 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.546 0.612 -7.292 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.175 0.648 -11.529 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.442 1.853 -7.098 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.071 1.892 -11.333 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.574 2.834 -9.987 1.00 0.00 H new ATOM 46 N ILE A 3 -13.825 -3.730 -9.039 1.00 0.00 N ATOM 47 CA ILE A 3 -15.041 -4.578 -9.140 1.00 0.00 C ATOM 48 C ILE A 3 -15.334 -5.234 -7.798 1.00 0.00 C ATOM 49 O ILE A 3 -14.655 -6.162 -7.407 1.00 0.00 O ATOM 50 CB ILE A 3 -14.772 -5.674 -10.174 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.139 -5.065 -11.420 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.108 -6.316 -10.572 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.950 -6.161 -12.470 1.00 0.00 C ATOM 0 H ILE A 3 -12.991 -4.210 -8.700 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.894 -3.965 -9.432 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.099 -6.417 -9.746 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.773 -4.271 -11.815 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.179 -4.612 -11.172 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.930 -7.099 -11.309 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.581 -6.748 -9.690 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.763 -5.557 -11.000 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.498 -5.734 -13.365 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.299 -6.939 -12.071 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.918 -6.593 -12.724 1.00 0.00 H new ATOM 65 N CYS A 4 -16.339 -4.751 -7.106 1.00 0.00 N ATOM 66 CA CYS A 4 -16.646 -5.369 -5.794 1.00 0.00 C ATOM 67 C CYS A 4 -16.821 -6.870 -5.933 1.00 0.00 C ATOM 68 O CYS A 4 -17.740 -7.338 -6.575 1.00 0.00 O ATOM 69 CB CYS A 4 -17.940 -4.789 -5.216 1.00 0.00 C ATOM 70 SG CYS A 4 -18.609 -5.640 -3.770 1.00 0.00 S ATOM 0 H CYS A 4 -16.940 -3.977 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.810 -5.154 -5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.761 -3.747 -4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.698 -4.793 -5.999 1.00 0.00 H new ATOM 75 N GLU A 5 -15.940 -7.596 -5.319 1.00 0.00 N ATOM 76 CA GLU A 5 -16.022 -9.074 -5.393 1.00 0.00 C ATOM 77 C GLU A 5 -17.360 -9.593 -4.866 1.00 0.00 C ATOM 78 O GLU A 5 -17.757 -10.701 -5.171 1.00 0.00 O ATOM 79 CB GLU A 5 -14.893 -9.665 -4.535 1.00 0.00 C ATOM 80 CG GLU A 5 -13.584 -9.628 -5.328 1.00 0.00 C ATOM 81 CD GLU A 5 -12.424 -10.023 -4.410 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.716 -10.666 -3.416 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.312 -9.659 -4.756 1.00 0.00 O ATOM 0 H GLU A 5 -15.164 -7.230 -4.767 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.929 -9.373 -6.437 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.788 -9.097 -3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.133 -10.691 -4.254 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.640 -10.310 -6.176 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.419 -8.629 -5.733 1.00 0.00 H new ATOM 90 N GLU A 6 -18.034 -8.790 -4.086 1.00 0.00 N ATOM 91 CA GLU A 6 -19.335 -9.233 -3.542 1.00 0.00 C ATOM 92 C GLU A 6 -20.480 -8.896 -4.493 1.00 0.00 C ATOM 93 O GLU A 6 -21.090 -9.775 -5.069 1.00 0.00 O ATOM 94 CB GLU A 6 -19.572 -8.518 -2.203 1.00 0.00 C ATOM 95 CG GLU A 6 -20.616 -9.295 -1.398 1.00 0.00 C ATOM 96 CD GLU A 6 -20.886 -8.561 -0.082 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.971 -7.884 0.358 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.993 -8.719 0.407 1.00 0.00 O ATOM 0 H GLU A 6 -17.737 -7.855 -3.808 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.308 -10.315 -3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.639 -8.450 -1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.914 -7.498 -2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.538 -9.389 -1.971 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.260 -10.306 -1.198 1.00 0.00 H new ATOM 105 N CYS A 7 -20.752 -7.627 -4.643 1.00 0.00 N ATOM 106 CA CYS A 7 -21.856 -7.223 -5.553 1.00 0.00 C ATOM 107 C CYS A 7 -21.416 -7.284 -7.006 1.00 0.00 C ATOM 108 O CYS A 7 -22.088 -7.863 -7.838 1.00 0.00 O ATOM 109 CB CYS A 7 -22.249 -5.769 -5.251 1.00 0.00 C ATOM 110 SG CYS A 7 -22.373 -5.269 -3.536 1.00 0.00 S ATOM 0 H CYS A 7 -20.262 -6.862 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.691 -7.905 -5.394 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.521 -5.119 -5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.212 -5.578 -5.725 1.00 0.00 H new ATOM 115 N GLY A 8 -20.288 -6.681 -7.280 1.00 0.00 N ATOM 116 CA GLY A 8 -19.765 -6.677 -8.674 1.00 0.00 C ATOM 117 C GLY A 8 -19.841 -5.257 -9.239 1.00 0.00 C ATOM 118 O GLY A 8 -19.665 -5.044 -10.422 1.00 0.00 O ATOM 0 H GLY A 8 -19.709 -6.192 -6.598 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.735 -7.032 -8.689 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.346 -7.359 -9.295 1.00 0.00 H new ATOM 122 N ILE A 9 -20.102 -4.312 -8.371 1.00 0.00 N ATOM 123 CA ILE A 9 -20.194 -2.908 -8.827 1.00 0.00 C ATOM 124 C ILE A 9 -18.987 -2.532 -9.675 1.00 0.00 C ATOM 125 O ILE A 9 -17.858 -2.756 -9.284 1.00 0.00 O ATOM 126 CB ILE A 9 -20.254 -1.995 -7.595 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.776 -0.624 -7.999 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.835 -1.828 -7.017 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.295 -0.591 -7.813 1.00 0.00 C ATOM 0 H ILE A 9 -20.253 -4.459 -7.373 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.090 -2.790 -9.436 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.915 -2.439 -6.851 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.306 0.151 -7.393 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.520 -0.415 -9.038 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.873 -1.180 -6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.442 -2.803 -6.730 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.185 -1.382 -7.770 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.676 0.389 -8.101 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.755 -1.357 -8.438 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.538 -0.782 -6.768 1.00 0.00 H new ATOM 141 N ARG A 10 -19.252 -1.968 -10.826 1.00 0.00 N ATOM 142 CA ARG A 10 -18.141 -1.566 -11.724 1.00 0.00 C ATOM 143 C ARG A 10 -17.915 -0.060 -11.671 1.00 0.00 C ATOM 144 O ARG A 10 -18.687 0.703 -12.220 1.00 0.00 O ATOM 145 CB ARG A 10 -18.533 -1.955 -13.159 1.00 0.00 C ATOM 146 CG ARG A 10 -17.348 -1.708 -14.106 1.00 0.00 C ATOM 147 CD ARG A 10 -16.173 -2.610 -13.711 1.00 0.00 C ATOM 148 NE ARG A 10 -15.408 -2.978 -14.936 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.894 -3.874 -15.750 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.914 -5.122 -15.374 1.00 0.00 N ATOM 151 NH2 ARG A 10 -16.341 -3.491 -16.914 1.00 0.00 N ATOM 0 H ARG A 10 -20.189 -1.771 -11.177 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.224 -2.064 -11.409 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.826 -3.004 -13.194 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.396 -1.372 -13.481 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.644 -1.911 -15.135 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.046 -0.661 -14.061 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.524 -2.094 -13.003 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.539 -3.507 -13.212 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.512 -2.533 -15.136 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.553 -5.384 -14.457 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.290 -5.836 -15.997 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.307 -2.505 -17.174 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.725 -4.177 -17.564 1.00 0.00 H new HETATM 165 N ABA A 11 -16.857 0.337 -11.009 1.00 0.00 N HETATM 166 CA ABA A 11 -16.551 1.786 -10.901 1.00 0.00 C HETATM 167 C ABA A 11 -15.087 2.043 -11.233 1.00 0.00 C HETATM 168 O ABA A 11 -14.233 1.988 -10.371 1.00 0.00 O HETATM 169 CB ABA A 11 -16.809 2.231 -9.458 1.00 0.00 C HETATM 170 CG ABA A 11 -18.192 1.756 -9.007 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.239 0.668 -9.062 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.954 2.185 -9.657 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.369 2.076 -7.980 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.746 3.317 -9.386 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -16.042 1.823 -8.800 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.180 2.339 -11.599 1.00 0.00 H new HETATM 0 H ABA A 11 -16.124 -0.321 -11.275 1.00 0.00 H new ATOM 178 N LYS A 12 -14.822 2.320 -12.478 1.00 0.00 N ATOM 179 CA LYS A 12 -13.423 2.582 -12.887 1.00 0.00 C ATOM 180 C LYS A 12 -12.781 3.677 -12.036 1.00 0.00 C ATOM 181 O LYS A 12 -11.608 3.958 -12.180 1.00 0.00 O ATOM 182 CB LYS A 12 -13.428 3.037 -14.353 1.00 0.00 C ATOM 183 CG LYS A 12 -13.730 1.832 -15.248 1.00 0.00 C ATOM 184 CD LYS A 12 -13.737 2.279 -16.711 1.00 0.00 C ATOM 185 CE LYS A 12 -14.339 1.165 -17.572 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.812 1.079 -17.356 1.00 0.00 N ATOM 0 H LYS A 12 -15.514 2.375 -13.225 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.845 1.667 -12.754 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.177 3.815 -14.503 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.463 3.469 -14.616 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.981 1.055 -15.097 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.695 1.400 -14.983 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.317 3.195 -16.822 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.722 2.503 -17.041 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.130 1.357 -18.624 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.872 0.212 -17.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.254 0.598 -18.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.005 0.542 -16.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.206 2.037 -17.266 1.00 0.00 H new ATOM 200 N LYS A 13 -13.562 4.273 -11.164 1.00 0.00 N ATOM 201 CA LYS A 13 -13.009 5.353 -10.298 1.00 0.00 C ATOM 202 C LYS A 13 -12.844 4.866 -8.829 1.00 0.00 C ATOM 203 O LYS A 13 -13.782 4.343 -8.260 1.00 0.00 O ATOM 204 CB LYS A 13 -14.020 6.509 -10.301 1.00 0.00 C ATOM 205 CG LYS A 13 -14.075 7.120 -11.703 1.00 0.00 C ATOM 206 CD LYS A 13 -15.054 8.296 -11.699 1.00 0.00 C ATOM 207 CE LYS A 13 -14.296 9.579 -11.353 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.239 10.728 -11.254 1.00 0.00 N ATOM 0 H LYS A 13 -14.548 4.058 -11.019 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.033 5.654 -10.679 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.006 6.147 -10.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.729 7.265 -9.572 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.084 7.457 -12.005 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.391 6.370 -12.428 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.530 8.392 -12.675 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.848 8.121 -10.973 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.766 9.453 -10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.544 9.782 -12.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.710 11.592 -11.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.726 10.857 -12.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.941 10.538 -10.510 1.00 0.00 H new ATOM 222 N PRO A 14 -11.653 5.039 -8.220 1.00 0.00 N ATOM 223 CA PRO A 14 -11.449 4.598 -6.833 1.00 0.00 C ATOM 224 C PRO A 14 -12.372 5.347 -5.884 1.00 0.00 C ATOM 225 O PRO A 14 -12.880 4.787 -4.945 1.00 0.00 O ATOM 226 CB PRO A 14 -9.985 4.951 -6.508 1.00 0.00 C ATOM 227 CG PRO A 14 -9.385 5.659 -7.755 1.00 0.00 C ATOM 228 CD PRO A 14 -10.463 5.657 -8.848 1.00 0.00 C ATOM 0 HA PRO A 14 -11.662 3.535 -6.720 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.933 5.602 -5.636 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.418 4.051 -6.269 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.088 6.679 -7.511 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.490 5.139 -8.098 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.679 6.669 -9.189 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.138 5.089 -9.720 1.00 0.00 H new ATOM 236 N SER A 15 -12.568 6.605 -6.145 1.00 0.00 N ATOM 237 CA SER A 15 -13.458 7.391 -5.260 1.00 0.00 C ATOM 238 C SER A 15 -14.804 6.691 -5.102 1.00 0.00 C ATOM 239 O SER A 15 -15.289 6.508 -4.003 1.00 0.00 O ATOM 240 CB SER A 15 -13.687 8.766 -5.904 1.00 0.00 C ATOM 241 OG SER A 15 -14.180 8.464 -7.202 1.00 0.00 O ATOM 0 H SER A 15 -12.155 7.117 -6.924 1.00 0.00 H new ATOM 0 HA SER A 15 -12.995 7.492 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.402 9.359 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.763 9.342 -5.953 1.00 0.00 H new ATOM 0 HG SER A 15 -14.356 9.297 -7.687 1.00 0.00 H new ATOM 247 N MET A 16 -15.375 6.300 -6.207 1.00 0.00 N ATOM 248 CA MET A 16 -16.686 5.612 -6.151 1.00 0.00 C ATOM 249 C MET A 16 -16.561 4.218 -5.533 1.00 0.00 C ATOM 250 O MET A 16 -17.321 3.865 -4.653 1.00 0.00 O ATOM 251 CB MET A 16 -17.217 5.484 -7.581 1.00 0.00 C ATOM 252 CG MET A 16 -17.863 6.808 -7.995 1.00 0.00 C ATOM 253 SD MET A 16 -18.522 6.922 -9.677 1.00 0.00 S ATOM 254 CE MET A 16 -19.021 8.660 -9.610 1.00 0.00 C ATOM 0 H MET A 16 -14.989 6.428 -7.142 1.00 0.00 H new ATOM 0 HA MET A 16 -17.366 6.194 -5.528 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.405 5.232 -8.263 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.945 4.675 -7.641 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.676 7.018 -7.300 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.123 7.598 -7.869 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.462 8.949 -10.564 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.754 8.798 -8.815 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.148 9.282 -9.411 1.00 0.00 H new ATOM 264 N LEU A 17 -15.608 3.446 -5.995 1.00 0.00 N ATOM 265 CA LEU A 17 -15.455 2.087 -5.421 1.00 0.00 C ATOM 266 C LEU A 17 -15.096 2.206 -3.948 1.00 0.00 C ATOM 267 O LEU A 17 -15.796 1.703 -3.093 1.00 0.00 O ATOM 268 CB LEU A 17 -14.315 1.363 -6.166 1.00 0.00 C ATOM 269 CG LEU A 17 -14.413 -0.186 -5.986 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.480 -0.558 -4.495 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.657 -0.743 -6.711 1.00 0.00 C ATOM 0 H LEU A 17 -14.946 3.696 -6.729 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.384 1.527 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.356 1.611 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.353 1.714 -5.793 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.518 -0.628 -6.424 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.548 -1.641 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.582 -0.201 -3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.358 -0.095 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.706 -1.823 -6.573 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.555 -0.283 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.590 -0.516 -7.775 1.00 0.00 H new ATOM 283 N LYS A 18 -14.008 2.881 -3.685 1.00 0.00 N ATOM 284 CA LYS A 18 -13.568 3.057 -2.275 1.00 0.00 C ATOM 285 C LYS A 18 -14.764 3.267 -1.356 1.00 0.00 C ATOM 286 O LYS A 18 -14.869 2.657 -0.314 1.00 0.00 O ATOM 287 CB LYS A 18 -12.670 4.297 -2.185 1.00 0.00 C ATOM 288 CG LYS A 18 -11.344 4.016 -2.896 1.00 0.00 C ATOM 289 CD LYS A 18 -10.270 3.679 -1.852 1.00 0.00 C ATOM 290 CE LYS A 18 -9.919 4.936 -1.045 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.163 4.702 0.408 1.00 0.00 N ATOM 0 H LYS A 18 -13.408 3.316 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.031 2.160 -1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.166 5.153 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.489 4.553 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.461 3.187 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.040 4.885 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.631 2.896 -1.185 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.379 3.292 -2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.874 5.201 -1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.519 5.778 -1.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.922 5.560 0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.166 4.471 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.572 3.912 0.736 1.00 0.00 H new ATOM 305 N LYS A 19 -15.645 4.137 -1.751 1.00 0.00 N ATOM 306 CA LYS A 19 -16.826 4.385 -0.910 1.00 0.00 C ATOM 307 C LYS A 19 -17.745 3.168 -0.928 1.00 0.00 C ATOM 308 O LYS A 19 -18.280 2.771 0.091 1.00 0.00 O ATOM 309 CB LYS A 19 -17.590 5.595 -1.477 1.00 0.00 C ATOM 310 CG LYS A 19 -17.279 6.844 -0.640 1.00 0.00 C ATOM 311 CD LYS A 19 -15.802 7.215 -0.809 1.00 0.00 C ATOM 312 CE LYS A 19 -15.503 8.476 0.003 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.613 8.197 1.461 1.00 0.00 N ATOM 0 H LYS A 19 -15.594 4.679 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.508 4.579 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.306 5.762 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.662 5.397 -1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.912 7.673 -0.955 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.500 6.656 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.168 6.394 -0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.575 7.384 -1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.501 8.836 -0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.199 9.268 -0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.154 8.961 1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.616 8.141 1.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.146 7.294 1.678 1.00 0.00 H new ATOM 327 N HIS A 20 -17.886 2.577 -2.086 1.00 0.00 N ATOM 328 CA HIS A 20 -18.763 1.390 -2.190 1.00 0.00 C ATOM 329 C HIS A 20 -18.286 0.280 -1.267 1.00 0.00 C ATOM 330 O HIS A 20 -19.048 -0.242 -0.478 1.00 0.00 O ATOM 331 CB HIS A 20 -18.721 0.864 -3.630 1.00 0.00 C ATOM 332 CG HIS A 20 -19.514 -0.423 -3.699 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.656 -0.569 -4.248 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.200 -1.654 -3.173 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.078 -1.767 -4.105 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.206 -2.483 -3.437 1.00 0.00 N ATOM 0 H HIS A 20 -17.433 2.867 -2.953 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.774 1.683 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.139 1.602 -4.314 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.690 0.690 -3.939 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.163 0.170 -4.735 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.295 -1.904 -2.639 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.020 -2.137 -4.481 1.00 0.00 H new ATOM 344 N ILE A 21 -17.027 -0.067 -1.376 1.00 0.00 N ATOM 345 CA ILE A 21 -16.510 -1.147 -0.499 1.00 0.00 C ATOM 346 C ILE A 21 -16.742 -0.786 0.967 1.00 0.00 C ATOM 347 O ILE A 21 -16.968 -1.649 1.794 1.00 0.00 O ATOM 348 CB ILE A 21 -14.997 -1.355 -0.770 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.622 -2.820 -0.535 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.165 -0.508 0.208 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.302 -3.713 -1.582 1.00 0.00 C ATOM 0 H ILE A 21 -16.352 0.344 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.041 -2.074 -0.716 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.794 -1.064 -1.801 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.540 -2.940 -0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.925 -3.125 0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.104 -0.661 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.411 0.546 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.390 -0.808 1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.029 -4.753 -1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.384 -3.604 -1.506 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.977 -3.416 -2.579 1.00 0.00 H new ATOM 363 N ARG A 22 -16.711 0.490 1.259 1.00 0.00 N ATOM 364 CA ARG A 22 -16.929 0.918 2.660 1.00 0.00 C ATOM 365 C ARG A 22 -18.401 0.829 3.016 1.00 0.00 C ATOM 366 O ARG A 22 -18.759 0.847 4.167 1.00 0.00 O ATOM 367 CB ARG A 22 -16.471 2.378 2.801 1.00 0.00 C ATOM 368 CG ARG A 22 -14.947 2.414 2.945 1.00 0.00 C ATOM 369 CD ARG A 22 -14.492 3.867 3.099 1.00 0.00 C ATOM 370 NE ARG A 22 -13.044 3.888 3.453 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.425 5.033 3.557 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.257 5.760 2.485 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.994 5.413 4.728 1.00 0.00 N ATOM 0 H ARG A 22 -16.545 1.242 0.590 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.363 0.269 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.780 2.955 1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.942 2.837 3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.637 1.829 3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.476 1.963 2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.661 4.414 2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.076 4.364 3.873 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.541 3.015 3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.607 5.431 1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.776 6.657 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.143 4.819 5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.508 6.304 4.828 1.00 0.00 H new ATOM 387 N THR A 23 -19.231 0.734 2.017 1.00 0.00 N ATOM 388 CA THR A 23 -20.681 0.642 2.300 1.00 0.00 C ATOM 389 C THR A 23 -21.025 -0.716 2.907 1.00 0.00 C ATOM 390 O THR A 23 -22.050 -0.869 3.541 1.00 0.00 O ATOM 391 CB THR A 23 -21.448 0.813 0.987 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.752 1.816 0.274 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.832 1.422 1.249 1.00 0.00 C ATOM 0 H THR A 23 -18.970 0.716 1.031 1.00 0.00 H new ATOM 0 HA THR A 23 -20.957 1.422 3.010 1.00 0.00 H new ATOM 0 HB THR A 23 -21.537 -0.148 0.480 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.340 2.199 -0.410 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.364 1.537 0.304 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.400 0.765 1.908 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.717 2.398 1.721 1.00 0.00 H new ATOM 401 N HIS A 24 -20.164 -1.683 2.702 1.00 0.00 N ATOM 402 CA HIS A 24 -20.446 -3.027 3.272 1.00 0.00 C ATOM 403 C HIS A 24 -20.145 -3.027 4.762 1.00 0.00 C ATOM 404 O HIS A 24 -20.091 -4.063 5.393 1.00 0.00 O ATOM 405 CB HIS A 24 -19.533 -4.062 2.592 1.00 0.00 C ATOM 406 CG HIS A 24 -20.090 -4.422 1.214 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.047 -5.245 0.987 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.683 -3.991 -0.035 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.259 -5.357 -0.272 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.437 -4.600 -0.944 1.00 0.00 N ATOM 0 H HIS A 24 -19.295 -1.599 2.174 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.495 -3.274 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.525 -3.661 2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.460 -4.957 3.210 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.568 -5.742 1.709 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.892 -3.284 -0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.014 -5.990 -0.715 1.00 0.00 H new ATOM 418 N THR A 25 -19.955 -1.851 5.296 1.00 0.00 N ATOM 419 CA THR A 25 -19.655 -1.738 6.734 1.00 0.00 C ATOM 420 C THR A 25 -20.939 -1.541 7.521 1.00 0.00 C ATOM 421 O THR A 25 -21.740 -2.444 7.658 1.00 0.00 O ATOM 422 CB THR A 25 -18.774 -0.498 6.920 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.495 0.555 6.332 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.485 -0.603 6.087 1.00 0.00 C ATOM 0 H THR A 25 -19.997 -0.967 4.789 1.00 0.00 H new ATOM 0 HA THR A 25 -19.158 -2.642 7.087 1.00 0.00 H new ATOM 0 HB THR A 25 -18.530 -0.373 7.975 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.007 0.889 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.880 0.291 6.239 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.920 -1.481 6.400 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.740 -0.693 5.031 1.00 0.00 H new ATOM 432 N ASP A 26 -21.101 -0.360 8.023 1.00 0.00 N ATOM 433 CA ASP A 26 -22.310 -0.045 8.807 1.00 0.00 C ATOM 434 C ASP A 26 -22.621 1.424 8.645 1.00 0.00 C ATOM 435 O ASP A 26 -23.155 2.065 9.530 1.00 0.00 O ATOM 436 CB ASP A 26 -22.039 -0.350 10.287 1.00 0.00 C ATOM 437 CG ASP A 26 -21.709 -1.836 10.444 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.659 -2.595 10.527 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.524 -2.127 10.471 1.00 0.00 O ATOM 0 H ASP A 26 -20.439 0.409 7.922 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.153 -0.643 8.460 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.211 0.259 10.650 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.911 -0.094 10.889 1.00 0.00 H new ATOM 444 N VAL A 27 -22.270 1.924 7.499 1.00 0.00 N ATOM 445 CA VAL A 27 -22.512 3.353 7.207 1.00 0.00 C ATOM 446 C VAL A 27 -23.815 3.559 6.425 1.00 0.00 C ATOM 447 O VAL A 27 -23.856 4.283 5.453 1.00 0.00 O ATOM 448 CB VAL A 27 -21.317 3.859 6.381 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.172 3.008 5.115 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.538 5.325 5.996 1.00 0.00 C ATOM 0 H VAL A 27 -21.823 1.398 6.748 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.612 3.906 8.141 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.407 3.779 6.976 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.325 3.367 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.006 1.967 5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.082 3.083 4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.689 5.679 5.411 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.449 5.412 5.404 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.633 5.928 6.899 1.00 0.00 H new ATOM 460 N ARG A 28 -24.852 2.907 6.877 1.00 0.00 N ATOM 461 CA ARG A 28 -26.181 3.025 6.206 1.00 0.00 C ATOM 462 C ARG A 28 -27.209 3.651 7.181 1.00 0.00 C ATOM 463 O ARG A 28 -27.922 2.938 7.854 1.00 0.00 O ATOM 464 CB ARG A 28 -26.663 1.608 5.860 1.00 0.00 C ATOM 465 CG ARG A 28 -25.951 1.116 4.595 1.00 0.00 C ATOM 466 CD ARG A 28 -26.370 -0.329 4.306 1.00 0.00 C ATOM 467 NE ARG A 28 -25.145 -1.168 4.157 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.978 -2.202 4.934 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.478 -3.352 4.570 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.317 -2.053 6.050 1.00 0.00 N ATOM 0 H ARG A 28 -24.836 2.291 7.690 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.090 3.648 5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.460 0.931 6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.742 1.608 5.705 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.204 1.756 3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.871 1.174 4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.991 -0.710 5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.970 -0.373 3.397 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.444 -0.935 3.453 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.989 -3.431 3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.357 -4.172 5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.941 -1.139 6.302 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.177 -2.851 6.670 1.00 0.00 H new ATOM 484 N PRO A 29 -27.263 4.979 7.252 1.00 0.00 N ATOM 485 CA PRO A 29 -28.207 5.658 8.154 1.00 0.00 C ATOM 486 C PRO A 29 -29.672 5.396 7.789 1.00 0.00 C ATOM 487 O PRO A 29 -30.541 5.472 8.634 1.00 0.00 O ATOM 488 CB PRO A 29 -27.897 7.161 7.997 1.00 0.00 C ATOM 489 CG PRO A 29 -26.712 7.291 6.998 1.00 0.00 C ATOM 490 CD PRO A 29 -26.393 5.882 6.476 1.00 0.00 C ATOM 0 HA PRO A 29 -28.085 5.292 9.174 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.771 7.696 7.627 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.637 7.602 8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.976 7.955 6.174 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.841 7.724 7.490 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.595 5.802 5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.341 5.637 6.621 1.00 0.00 H new ATOM 498 N TYR A 30 -29.928 5.099 6.545 1.00 0.00 N ATOM 499 CA TYR A 30 -31.338 4.837 6.142 1.00 0.00 C ATOM 500 C TYR A 30 -31.794 3.455 6.611 1.00 0.00 C ATOM 501 O TYR A 30 -31.593 2.472 5.931 1.00 0.00 O ATOM 502 CB TYR A 30 -31.425 4.898 4.608 1.00 0.00 C ATOM 503 CG TYR A 30 -31.032 6.301 4.136 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.843 7.385 4.412 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.864 6.503 3.429 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.489 8.650 3.988 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.511 7.769 3.005 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.321 8.851 3.281 1.00 0.00 C ATOM 509 OH TYR A 30 -29.968 10.116 2.857 1.00 0.00 O ATOM 0 H TYR A 30 -29.234 5.027 5.801 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.983 5.587 6.600 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.764 4.154 4.165 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.437 4.661 4.280 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.760 7.242 4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.221 5.664 3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.131 9.489 4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.594 7.913 2.453 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.116 10.074 2.375 1.00 0.00 H new ATOM 519 N HIS A 31 -32.407 3.414 7.772 1.00 0.00 N ATOM 520 CA HIS A 31 -32.888 2.109 8.316 1.00 0.00 C ATOM 521 C HIS A 31 -34.403 1.978 8.174 1.00 0.00 C ATOM 522 O HIS A 31 -35.136 2.891 8.499 1.00 0.00 O ATOM 523 CB HIS A 31 -32.544 2.054 9.814 1.00 0.00 C ATOM 524 CG HIS A 31 -31.029 2.144 9.997 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.229 1.197 9.829 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.246 3.220 10.375 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.031 1.555 10.058 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.946 2.834 10.414 1.00 0.00 N ATOM 0 H HIS A 31 -32.593 4.225 8.361 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.409 1.302 7.762 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.033 2.874 10.340 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.918 1.128 10.249 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.612 4.210 10.603 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.179 0.896 9.973 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.119 3.381 10.654 1.00 0.00 H new ATOM 536 N CYS A 32 -34.852 0.843 7.691 1.00 0.00 N ATOM 537 CA CYS A 32 -36.314 0.661 7.535 1.00 0.00 C ATOM 538 C CYS A 32 -37.024 0.954 8.851 1.00 0.00 C ATOM 539 O CYS A 32 -36.441 0.829 9.910 1.00 0.00 O ATOM 540 CB CYS A 32 -36.602 -0.802 7.151 1.00 0.00 C ATOM 541 SG CYS A 32 -38.248 -1.438 7.586 1.00 0.00 S ATOM 0 H CYS A 32 -34.274 0.053 7.405 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.672 1.342 6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.468 -0.906 6.074 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.853 -1.435 7.628 1.00 0.00 H new ATOM 546 N THR A 33 -38.265 1.338 8.766 1.00 0.00 N ATOM 547 CA THR A 33 -39.012 1.638 10.010 1.00 0.00 C ATOM 548 C THR A 33 -39.633 0.361 10.573 1.00 0.00 C ATOM 549 O THR A 33 -40.603 0.403 11.303 1.00 0.00 O ATOM 550 CB THR A 33 -40.123 2.640 9.679 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.456 3.849 9.374 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.960 2.968 10.925 1.00 0.00 C ATOM 0 H THR A 33 -38.787 1.455 7.898 1.00 0.00 H new ATOM 0 HA THR A 33 -38.333 2.054 10.754 1.00 0.00 H new ATOM 0 HB THR A 33 -40.757 2.237 8.890 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.115 4.539 9.149 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.741 3.681 10.661 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.416 2.055 11.307 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.317 3.401 11.692 1.00 0.00 H new ATOM 560 N TYR A 34 -39.051 -0.754 10.216 1.00 0.00 N ATOM 561 CA TYR A 34 -39.577 -2.052 10.712 1.00 0.00 C ATOM 562 C TYR A 34 -38.462 -3.098 10.757 1.00 0.00 C ATOM 563 O TYR A 34 -38.014 -3.486 11.817 1.00 0.00 O ATOM 564 CB TYR A 34 -40.676 -2.537 9.748 1.00 0.00 C ATOM 565 CG TYR A 34 -41.730 -1.437 9.572 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.588 -0.476 8.590 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.846 -1.398 10.383 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.545 0.504 8.423 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.802 -0.417 10.215 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.658 0.541 9.234 1.00 0.00 C ATOM 571 OH TYR A 34 -44.613 1.523 9.067 1.00 0.00 O ATOM 0 H TYR A 34 -38.237 -0.818 9.604 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.976 -1.917 11.717 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.239 -2.794 8.783 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.142 -3.442 10.138 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.720 -0.492 7.947 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.972 -2.142 11.156 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.420 1.248 7.650 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.670 -0.400 10.857 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.330 1.397 9.723 1.00 0.00 H new ATOM 581 N CYS A 35 -38.038 -3.531 9.601 1.00 0.00 N ATOM 582 CA CYS A 35 -36.953 -4.551 9.547 1.00 0.00 C ATOM 583 C CYS A 35 -35.686 -4.044 10.220 1.00 0.00 C ATOM 584 O CYS A 35 -35.721 -3.128 11.019 1.00 0.00 O ATOM 585 CB CYS A 35 -36.610 -4.826 8.074 1.00 0.00 C ATOM 586 SG CYS A 35 -37.962 -5.182 6.942 1.00 0.00 S ATOM 0 H CYS A 35 -38.394 -3.224 8.696 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.303 -5.447 10.059 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.072 -3.959 7.689 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.919 -5.669 8.044 1.00 0.00 H new ATOM 591 N ASN A 36 -34.588 -4.666 9.873 1.00 0.00 N ATOM 592 CA ASN A 36 -33.282 -4.272 10.451 1.00 0.00 C ATOM 593 C ASN A 36 -32.308 -3.952 9.327 1.00 0.00 C ATOM 594 O ASN A 36 -31.151 -3.662 9.560 1.00 0.00 O ATOM 595 CB ASN A 36 -32.732 -5.454 11.263 1.00 0.00 C ATOM 596 CG ASN A 36 -31.326 -5.115 11.765 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.125 -4.149 12.472 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.328 -5.884 11.423 1.00 0.00 N ATOM 0 H ASN A 36 -34.547 -5.437 9.207 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.406 -3.396 11.088 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.389 -5.668 12.106 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.703 -6.352 10.645 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.385 -5.672 11.750 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.491 -6.697 10.829 1.00 0.00 H new ATOM 605 N PHE A 37 -32.805 -4.012 8.116 1.00 0.00 N ATOM 606 CA PHE A 37 -31.942 -3.718 6.950 1.00 0.00 C ATOM 607 C PHE A 37 -31.747 -2.220 6.804 1.00 0.00 C ATOM 608 O PHE A 37 -32.564 -1.444 7.260 1.00 0.00 O ATOM 609 CB PHE A 37 -32.636 -4.253 5.690 1.00 0.00 C ATOM 610 CG PHE A 37 -31.581 -4.582 4.634 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.819 -5.733 4.736 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.376 -3.732 3.565 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.867 -6.026 3.781 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.423 -4.026 2.611 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.669 -5.173 2.720 1.00 0.00 C ATOM 0 H PHE A 37 -33.771 -4.252 7.893 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.969 -4.190 7.089 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.216 -5.144 5.931 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.335 -3.512 5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.970 -6.405 5.567 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.965 -2.831 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.277 -6.926 3.867 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.269 -3.356 1.778 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.923 -5.403 1.973 1.00 0.00 H new ATOM 625 N SER A 38 -30.668 -1.835 6.173 1.00 0.00 N ATOM 626 CA SER A 38 -30.417 -0.393 5.995 1.00 0.00 C ATOM 627 C SER A 38 -29.787 -0.117 4.641 1.00 0.00 C ATOM 628 O SER A 38 -29.122 -0.965 4.078 1.00 0.00 O ATOM 629 CB SER A 38 -29.462 0.060 7.099 1.00 0.00 C ATOM 630 OG SER A 38 -29.590 1.473 7.105 1.00 0.00 O ATOM 0 H SER A 38 -29.962 -2.457 5.780 1.00 0.00 H new ATOM 0 HA SER A 38 -31.361 0.150 6.048 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.734 -0.370 8.063 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.437 -0.247 6.891 1.00 0.00 H new ATOM 0 HG SER A 38 -28.789 1.872 7.505 1.00 0.00 H new ATOM 636 N PHE A 39 -30.014 1.073 4.146 1.00 0.00 N ATOM 637 CA PHE A 39 -29.448 1.452 2.829 1.00 0.00 C ATOM 638 C PHE A 39 -28.524 2.656 2.955 1.00 0.00 C ATOM 639 O PHE A 39 -28.566 3.379 3.929 1.00 0.00 O ATOM 640 CB PHE A 39 -30.621 1.807 1.912 1.00 0.00 C ATOM 641 CG PHE A 39 -31.732 0.776 2.122 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.591 0.881 3.203 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.877 -0.291 1.252 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.573 -0.065 3.411 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.861 -1.235 1.462 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.708 -1.122 2.542 1.00 0.00 C ATOM 0 H PHE A 39 -30.569 1.796 4.603 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.864 0.624 2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.987 2.809 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.300 1.811 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.491 1.710 3.888 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.216 -0.385 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.237 0.025 4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.967 -2.064 0.778 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.477 -1.862 2.706 1.00 0.00 H new ATOM 656 N LYS A 40 -27.699 2.840 1.968 1.00 0.00 N ATOM 657 CA LYS A 40 -26.759 3.982 1.997 1.00 0.00 C ATOM 658 C LYS A 40 -27.370 5.213 1.332 1.00 0.00 C ATOM 659 O LYS A 40 -26.891 6.314 1.510 1.00 0.00 O ATOM 660 CB LYS A 40 -25.504 3.547 1.222 1.00 0.00 C ATOM 661 CG LYS A 40 -24.523 4.722 1.058 1.00 0.00 C ATOM 662 CD LYS A 40 -24.168 5.288 2.432 1.00 0.00 C ATOM 663 CE LYS A 40 -22.859 6.072 2.325 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.887 6.974 1.140 1.00 0.00 N ATOM 0 H LYS A 40 -27.637 2.246 1.141 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.523 4.249 3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.012 2.729 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.791 3.168 0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.620 4.387 0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.970 5.499 0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.967 5.937 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -24.065 4.480 3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.704 6.657 3.231 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.020 5.381 2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.176 7.724 1.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.674 6.427 0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.831 7.402 1.052 1.00 0.00 H new ATOM 678 N THR A 41 -28.427 5.002 0.584 1.00 0.00 N ATOM 679 CA THR A 41 -29.084 6.151 -0.102 1.00 0.00 C ATOM 680 C THR A 41 -30.580 6.176 0.162 1.00 0.00 C ATOM 681 O THR A 41 -31.179 5.169 0.481 1.00 0.00 O ATOM 682 CB THR A 41 -28.859 5.997 -1.606 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.742 4.969 -2.011 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.457 5.440 -1.893 1.00 0.00 C ATOM 0 H THR A 41 -28.857 4.091 0.422 1.00 0.00 H new ATOM 0 HA THR A 41 -28.654 7.078 0.277 1.00 0.00 H new ATOM 0 HB THR A 41 -28.996 6.958 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.305 4.409 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.319 5.339 -2.969 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.706 6.121 -1.493 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.349 4.464 -1.420 1.00 0.00 H new ATOM 692 N LYS A 42 -31.156 7.338 0.018 1.00 0.00 N ATOM 693 CA LYS A 42 -32.605 7.468 0.251 1.00 0.00 C ATOM 694 C LYS A 42 -33.387 6.821 -0.885 1.00 0.00 C ATOM 695 O LYS A 42 -34.540 6.470 -0.730 1.00 0.00 O ATOM 696 CB LYS A 42 -32.948 8.971 0.314 1.00 0.00 C ATOM 697 CG LYS A 42 -34.446 9.157 0.599 1.00 0.00 C ATOM 698 CD LYS A 42 -34.797 8.496 1.934 1.00 0.00 C ATOM 699 CE LYS A 42 -35.965 9.246 2.577 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.514 8.469 3.724 1.00 0.00 N ATOM 0 H LYS A 42 -30.678 8.198 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.873 6.970 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.359 9.455 1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.686 9.452 -0.629 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.692 10.218 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -35.037 8.717 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.063 7.451 1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.932 8.508 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.632 10.226 2.920 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.747 9.416 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.452 8.839 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.597 7.467 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.876 8.557 4.540 1.00 0.00 H new ATOM 714 N GLY A 43 -32.743 6.672 -2.012 1.00 0.00 N ATOM 715 CA GLY A 43 -33.437 6.048 -3.172 1.00 0.00 C ATOM 716 C GLY A 43 -33.824 4.606 -2.841 1.00 0.00 C ATOM 717 O GLY A 43 -34.989 4.283 -2.725 1.00 0.00 O ATOM 0 H GLY A 43 -31.776 6.953 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.328 6.623 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.787 6.066 -4.047 1.00 0.00 H new ATOM 721 N ASN A 44 -32.834 3.770 -2.694 1.00 0.00 N ATOM 722 CA ASN A 44 -33.119 2.353 -2.372 1.00 0.00 C ATOM 723 C ASN A 44 -34.146 2.249 -1.251 1.00 0.00 C ATOM 724 O ASN A 44 -35.069 1.462 -1.322 1.00 0.00 O ATOM 725 CB ASN A 44 -31.814 1.693 -1.907 1.00 0.00 C ATOM 726 CG ASN A 44 -30.873 1.535 -3.102 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.459 2.603 -3.727 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.506 0.440 -3.478 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.846 4.009 -2.783 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.517 1.858 -3.258 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.341 2.300 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.023 0.720 -1.463 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.826 -0.399 -2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.878 0.359 -4.278 1.00 0.00 H new ATOM 735 N LEU A 45 -33.967 3.046 -0.232 1.00 0.00 N ATOM 736 CA LEU A 45 -34.923 3.005 0.902 1.00 0.00 C ATOM 737 C LEU A 45 -36.357 3.051 0.384 1.00 0.00 C ATOM 738 O LEU A 45 -37.173 2.219 0.732 1.00 0.00 O ATOM 739 CB LEU A 45 -34.647 4.236 1.804 1.00 0.00 C ATOM 740 CG LEU A 45 -35.683 4.335 2.965 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.042 4.885 2.454 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.882 2.951 3.614 1.00 0.00 C ATOM 0 H LEU A 45 -33.205 3.718 -0.139 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.795 2.082 1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.641 4.168 2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.684 5.145 1.203 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.295 5.029 3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.746 4.944 3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.896 5.879 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.439 4.219 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.607 3.030 4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.248 2.248 2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.931 2.595 4.012 1.00 0.00 H new ATOM 754 N THR A 46 -36.641 4.020 -0.443 1.00 0.00 N ATOM 755 CA THR A 46 -38.015 4.127 -0.988 1.00 0.00 C ATOM 756 C THR A 46 -38.405 2.837 -1.698 1.00 0.00 C ATOM 757 O THR A 46 -39.543 2.414 -1.647 1.00 0.00 O ATOM 758 CB THR A 46 -38.047 5.274 -2.001 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.034 6.457 -1.227 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.390 5.310 -2.743 1.00 0.00 C ATOM 0 H THR A 46 -35.985 4.734 -0.760 1.00 0.00 H new ATOM 0 HA THR A 46 -38.713 4.309 -0.171 1.00 0.00 H new ATOM 0 HB THR A 46 -37.224 5.166 -2.708 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.052 7.237 -1.821 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.389 6.133 -3.457 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.538 4.369 -3.274 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.198 5.453 -2.026 1.00 0.00 H new ATOM 768 N LYS A 47 -37.448 2.236 -2.347 1.00 0.00 N ATOM 769 CA LYS A 47 -37.735 0.973 -3.067 1.00 0.00 C ATOM 770 C LYS A 47 -38.213 -0.102 -2.097 1.00 0.00 C ATOM 771 O LYS A 47 -39.038 -0.927 -2.438 1.00 0.00 O ATOM 772 CB LYS A 47 -36.439 0.496 -3.738 1.00 0.00 C ATOM 773 CG LYS A 47 -36.788 -0.332 -4.975 1.00 0.00 C ATOM 774 CD LYS A 47 -35.516 -0.985 -5.517 1.00 0.00 C ATOM 775 CE LYS A 47 -35.849 -1.743 -6.803 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.640 -0.867 -7.990 1.00 0.00 N ATOM 0 H LYS A 47 -36.485 2.566 -2.408 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.516 1.149 -3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.825 1.352 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.852 -0.101 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.523 -1.095 -4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.239 0.303 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.759 -0.226 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.099 -1.667 -4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.221 -2.630 -6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.883 -2.086 -6.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.870 -1.395 -8.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.257 -0.033 -7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.647 -0.561 -8.025 1.00 0.00 H new ATOM 790 N HIS A 48 -37.685 -0.074 -0.903 1.00 0.00 N ATOM 791 CA HIS A 48 -38.100 -1.088 0.099 1.00 0.00 C ATOM 792 C HIS A 48 -39.506 -0.798 0.608 1.00 0.00 C ATOM 793 O HIS A 48 -40.251 -1.701 0.934 1.00 0.00 O ATOM 794 CB HIS A 48 -37.124 -1.032 1.283 1.00 0.00 C ATOM 795 CG HIS A 48 -37.609 -1.980 2.384 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.817 -3.231 2.234 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.902 -1.719 3.720 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.202 -3.769 3.328 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.274 -2.875 4.287 1.00 0.00 N ATOM 0 H HIS A 48 -36.991 0.602 -0.583 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.091 -2.073 -0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.123 -1.316 0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -37.058 -0.014 1.667 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.692 -3.735 1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.841 -0.759 4.211 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.436 -4.817 3.447 1.00 0.00 H new ATOM 807 N MET A 49 -39.845 0.462 0.667 1.00 0.00 N ATOM 808 CA MET A 49 -41.199 0.830 1.154 1.00 0.00 C ATOM 809 C MET A 49 -42.214 0.785 0.016 1.00 0.00 C ATOM 810 O MET A 49 -43.406 0.768 0.244 1.00 0.00 O ATOM 811 CB MET A 49 -41.143 2.261 1.710 1.00 0.00 C ATOM 812 CG MET A 49 -40.183 2.299 2.901 1.00 0.00 C ATOM 813 SD MET A 49 -39.996 3.877 3.768 1.00 0.00 S ATOM 814 CE MET A 49 -41.193 3.557 5.086 1.00 0.00 C ATOM 0 H MET A 49 -39.247 1.244 0.401 1.00 0.00 H new ATOM 0 HA MET A 49 -41.505 0.122 1.924 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.809 2.952 0.936 1.00 0.00 H new ATOM 0 HB3 MET A 49 -42.137 2.584 2.018 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.514 1.554 3.625 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.199 1.988 2.551 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.240 4.419 5.752 1.00 0.00 H new ATOM 0 HE2 MET A 49 -42.176 3.381 4.650 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.885 2.678 5.652 1.00 0.00 H new ATOM 824 N LYS A 50 -41.720 0.769 -1.194 1.00 0.00 N ATOM 825 CA LYS A 50 -42.642 0.726 -2.357 1.00 0.00 C ATOM 826 C LYS A 50 -43.327 -0.632 -2.456 1.00 0.00 C ATOM 827 O LYS A 50 -44.539 -0.720 -2.476 1.00 0.00 O ATOM 828 CB LYS A 50 -41.822 0.959 -3.634 1.00 0.00 C ATOM 829 CG LYS A 50 -42.779 1.195 -4.806 1.00 0.00 C ATOM 830 CD LYS A 50 -41.966 1.490 -6.073 1.00 0.00 C ATOM 831 CE LYS A 50 -41.112 0.268 -6.434 1.00 0.00 C ATOM 832 NZ LYS A 50 -39.745 0.397 -5.855 1.00 0.00 N ATOM 0 H LYS A 50 -40.726 0.784 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.405 1.494 -2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.164 1.818 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.186 0.097 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.408 0.318 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.445 2.029 -4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.635 1.735 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.327 2.358 -5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.588 -0.639 -6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.047 0.170 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.039 0.119 -6.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -39.580 1.384 -5.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.661 -0.221 -5.023 1.00 0.00 H new ATOM 846 N SER A 51 -42.538 -1.670 -2.517 1.00 0.00 N ATOM 847 CA SER A 51 -43.127 -3.030 -2.616 1.00 0.00 C ATOM 848 C SER A 51 -44.184 -3.238 -1.539 1.00 0.00 C ATOM 849 O SER A 51 -44.449 -2.356 -0.748 1.00 0.00 O ATOM 850 CB SER A 51 -42.004 -4.059 -2.410 1.00 0.00 C ATOM 851 OG SER A 51 -42.678 -5.309 -2.401 1.00 0.00 O ATOM 0 H SER A 51 -41.519 -1.633 -2.503 1.00 0.00 H new ATOM 0 HA SER A 51 -43.594 -3.148 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.266 -4.010 -3.211 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.472 -3.886 -1.475 1.00 0.00 H new ATOM 0 HG SER A 51 -43.077 -5.472 -3.281 1.00 0.00 H new ATOM 857 N LYS A 52 -44.770 -4.405 -1.529 1.00 0.00 N ATOM 858 CA LYS A 52 -45.810 -4.684 -0.510 1.00 0.00 C ATOM 859 C LYS A 52 -45.175 -4.915 0.855 1.00 0.00 C ATOM 860 O LYS A 52 -45.640 -5.726 1.632 1.00 0.00 O ATOM 861 CB LYS A 52 -46.573 -5.952 -0.927 1.00 0.00 C ATOM 862 CG LYS A 52 -45.577 -7.091 -1.166 1.00 0.00 C ATOM 863 CD LYS A 52 -46.348 -8.367 -1.510 1.00 0.00 C ATOM 864 CE LYS A 52 -45.392 -9.373 -2.156 1.00 0.00 C ATOM 865 NZ LYS A 52 -44.263 -9.687 -1.234 1.00 0.00 N ATOM 0 H LYS A 52 -44.573 -5.167 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.484 -3.830 -0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.284 -6.233 -0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.149 -5.762 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.897 -6.832 -1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -44.966 -7.249 -0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.790 -8.793 -0.609 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.169 -8.138 -2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.931 -10.287 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -45.004 -8.967 -3.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -43.782 -10.551 -1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -43.588 -8.896 -1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -44.631 -9.834 -0.272 1.00 0.00 H new ATOM 879 N ALA A 53 -44.118 -4.198 1.121 1.00 0.00 N ATOM 880 CA ALA A 53 -43.435 -4.360 2.427 1.00 0.00 C ATOM 881 C ALA A 53 -44.361 -3.977 3.574 1.00 0.00 C ATOM 882 O ALA A 53 -45.364 -4.622 3.808 1.00 0.00 O ATOM 883 CB ALA A 53 -42.211 -3.433 2.449 1.00 0.00 C ATOM 0 H ALA A 53 -43.702 -3.511 0.492 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.141 -5.403 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.693 -3.537 3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.535 -3.704 1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.535 -2.400 2.322 1.00 0.00 H new ATOM 889 N HIS A 54 -44.010 -2.932 4.271 1.00 0.00 N ATOM 890 CA HIS A 54 -44.855 -2.498 5.401 1.00 0.00 C ATOM 891 C HIS A 54 -44.688 -1.012 5.687 1.00 0.00 C ATOM 892 O HIS A 54 -43.829 -0.620 6.446 1.00 0.00 O ATOM 893 CB HIS A 54 -44.432 -3.290 6.635 1.00 0.00 C ATOM 894 CG HIS A 54 -42.950 -3.667 6.526 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.508 -4.862 6.564 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.815 -2.863 6.390 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.238 -4.888 6.470 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.750 -3.676 6.358 1.00 0.00 N ATOM 0 H HIS A 54 -43.178 -2.367 4.103 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.901 -2.676 5.149 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.601 -2.698 7.534 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.040 -4.190 6.727 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.096 -5.691 6.658 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.799 -1.785 6.323 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.642 -5.789 6.481 1.00 0.00 H new ATOM 906 N SER A 55 -45.520 -0.218 5.068 1.00 0.00 N ATOM 907 CA SER A 55 -45.439 1.254 5.282 1.00 0.00 C ATOM 908 C SER A 55 -46.826 1.841 5.540 1.00 0.00 C ATOM 909 O SER A 55 -46.951 2.961 5.996 1.00 0.00 O ATOM 910 CB SER A 55 -44.860 1.895 4.013 1.00 0.00 C ATOM 911 OG SER A 55 -45.078 3.285 4.195 1.00 0.00 O ATOM 0 H SER A 55 -46.250 -0.525 4.425 1.00 0.00 H new ATOM 0 HA SER A 55 -44.808 1.455 6.147 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.799 1.669 3.901 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.360 1.527 3.117 1.00 0.00 H new ATOM 0 HG SER A 55 -44.732 3.775 3.420 1.00 0.00 H new ATOM 917 N LYS A 56 -47.843 1.071 5.244 1.00 0.00 N ATOM 918 CA LYS A 56 -49.228 1.564 5.464 1.00 0.00 C ATOM 919 C LYS A 56 -49.792 1.011 6.769 1.00 0.00 C ATOM 920 O LYS A 56 -50.880 0.472 6.800 1.00 0.00 O ATOM 921 CB LYS A 56 -50.110 1.077 4.303 1.00 0.00 C ATOM 922 CG LYS A 56 -49.492 1.531 2.970 1.00 0.00 C ATOM 923 CD LYS A 56 -48.603 0.418 2.394 1.00 0.00 C ATOM 924 CE LYS A 56 -49.443 -0.470 1.471 1.00 0.00 C ATOM 925 NZ LYS A 56 -50.606 -1.043 2.206 1.00 0.00 N ATOM 0 H LYS A 56 -47.771 0.128 4.862 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.215 2.653 5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -50.195 -0.009 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.119 1.478 4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.281 1.781 2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.903 2.435 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.769 0.851 1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -48.176 -0.177 3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.796 0.113 0.620 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -48.826 -1.275 1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -51.054 -1.781 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -50.280 -1.457 3.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -51.297 -0.291 2.403 1.00 0.00 H new ATOM 939 N LYS A 57 -49.038 1.157 7.824 1.00 0.00 N ATOM 940 CA LYS A 57 -49.507 0.650 9.128 1.00 0.00 C ATOM 941 C LYS A 57 -48.955 1.499 10.269 1.00 0.00 C ATOM 942 O LYS A 57 -49.744 2.253 10.815 1.00 0.00 O ATOM 943 CB LYS A 57 -49.005 -0.793 9.298 1.00 0.00 C ATOM 944 CG LYS A 57 -49.885 -1.734 8.472 1.00 0.00 C ATOM 945 CD LYS A 57 -49.472 -3.181 8.749 1.00 0.00 C ATOM 946 CE LYS A 57 -50.464 -4.127 8.070 1.00 0.00 C ATOM 947 NZ LYS A 57 -49.804 -5.420 7.732 1.00 0.00 N ATOM 948 OXT LYS A 57 -47.773 1.348 10.533 1.00 0.00 O ATOM 0 H LYS A 57 -48.122 1.605 7.832 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.596 0.692 9.155 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.967 -0.870 8.975 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.033 -1.079 10.349 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.935 -1.587 8.727 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -49.781 -1.510 7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.464 -3.362 8.375 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -49.451 -3.366 9.823 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -51.313 -4.307 8.729 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -50.856 -3.664 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -50.491 -6.051 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.008 -5.245 7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -49.452 -5.868 8.602 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.343 -4.405 -2.914 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.818 -3.186 6.190 1.00 0.00 ZN