USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 31 HIS : no HD1:sc= -3.01 X(o=-6.2,f=-6.3!) USER MOD Set 1.2: A 38 SER OG : rot -161:sc= -3.2! USER MOD Single : A 1 LYS N :NH3+ 158:sc= -0.244 (180deg=-1.24) 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+ -158:sc= -0.209 (180deg=-1.09) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc=-0.000755 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -2 (180deg=-3.24!) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -0.0774 (180deg=-0.558) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -123:sc= -0.455! 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= -3.81! K(o=-3.8!,f=-1.3) USER MOD Single : A 40 LYS NZ :NH3+ 158:sc= -0.0031 (180deg=-0.678) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -144:sc= -0.263 (180deg=-1.2!) USER MOD Single : A 44 ASN : amide:sc= -1.38! K(o=-1.4!,f=-0.022) USER MOD Single : A 46 THR OG1 : rot 87:sc= 0.816 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 145:sc= -0.022 (180deg=-0.524) USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= -0.977 (180deg=-1.48) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.109 USER MOD Single : A 56 LYS NZ :NH3+ 146:sc= -0.195 (180deg=-1.16) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.443 -2.920 -11.628 1.00 0.00 N ATOM 2 CA LYS A 1 -9.617 -3.850 -10.485 1.00 0.00 C ATOM 3 C LYS A 1 -10.625 -3.277 -9.496 1.00 0.00 C ATOM 4 O LYS A 1 -10.611 -3.612 -8.328 1.00 0.00 O ATOM 5 CB LYS A 1 -8.277 -4.040 -9.759 1.00 0.00 C ATOM 6 CG LYS A 1 -7.626 -2.673 -9.542 1.00 0.00 C ATOM 7 CD LYS A 1 -6.373 -2.844 -8.681 1.00 0.00 C ATOM 8 CE LYS A 1 -5.617 -1.515 -8.626 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.632 -1.521 -7.508 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.529 -3.104 -12.089 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.212 -3.064 -12.313 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.466 -1.939 -11.284 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.974 -4.806 -10.867 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.435 -4.537 -8.802 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.619 -4.681 -10.346 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.365 -2.225 -10.501 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.327 -1.996 -9.054 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.648 -3.162 -7.675 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.734 -3.623 -9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.102 -1.343 -9.571 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.322 -0.694 -8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.128 -0.612 -7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.131 -1.663 -6.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.949 -2.292 -7.651 1.00 0.00 H new ATOM 25 N TYR A 2 -11.486 -2.424 -9.984 1.00 0.00 N ATOM 26 CA TYR A 2 -12.505 -1.817 -9.089 1.00 0.00 C ATOM 27 C TYR A 2 -13.823 -2.579 -9.166 1.00 0.00 C ATOM 28 O TYR A 2 -14.866 -1.992 -9.386 1.00 0.00 O ATOM 29 CB TYR A 2 -12.748 -0.374 -9.542 1.00 0.00 C ATOM 30 CG TYR A 2 -11.445 0.417 -9.443 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.009 0.899 -8.226 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.687 0.661 -10.570 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.833 1.615 -8.137 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.510 1.377 -10.481 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.075 1.859 -9.264 1.00 0.00 C ATOM 36 OH TYR A 2 -7.899 2.575 -9.175 1.00 0.00 O ATOM 0 H TYR A 2 -11.525 -2.125 -10.958 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.140 -1.853 -8.063 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.117 -0.361 -10.568 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.515 0.089 -8.921 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.593 0.714 -7.336 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.017 0.289 -11.529 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.503 1.987 -7.178 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.926 1.561 -11.370 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.494 2.651 -10.064 1.00 0.00 H new ATOM 46 N ILE A 3 -13.748 -3.873 -8.984 1.00 0.00 N ATOM 47 CA ILE A 3 -14.982 -4.706 -9.041 1.00 0.00 C ATOM 48 C ILE A 3 -15.326 -5.254 -7.659 1.00 0.00 C ATOM 49 O ILE A 3 -14.675 -6.158 -7.174 1.00 0.00 O ATOM 50 CB ILE A 3 -14.718 -5.882 -9.981 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.063 -5.382 -11.262 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.061 -6.534 -10.340 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.565 -5.680 -11.207 1.00 0.00 C ATOM 0 H ILE A 3 -12.886 -4.386 -8.799 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.813 -4.096 -9.394 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.060 -6.599 -9.491 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.512 -5.868 -12.128 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.229 -4.311 -11.376 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.889 -7.376 -11.011 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.548 -6.888 -9.431 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.701 -5.802 -10.833 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.090 -5.325 -12.121 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.125 -5.173 -10.348 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.411 -6.755 -11.112 1.00 0.00 H new ATOM 65 N CYS A 4 -16.344 -4.703 -7.040 1.00 0.00 N ATOM 66 CA CYS A 4 -16.711 -5.205 -5.695 1.00 0.00 C ATOM 67 C CYS A 4 -16.835 -6.720 -5.700 1.00 0.00 C ATOM 68 O CYS A 4 -17.560 -7.286 -6.492 1.00 0.00 O ATOM 69 CB CYS A 4 -18.055 -4.620 -5.275 1.00 0.00 C ATOM 70 SG CYS A 4 -18.950 -5.530 -4.001 1.00 0.00 S ATOM 0 H CYS A 4 -16.920 -3.944 -7.405 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.928 -4.905 -4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.891 -3.603 -4.919 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.690 -4.550 -6.158 1.00 0.00 H new ATOM 75 N GLU A 5 -16.143 -7.342 -4.797 1.00 0.00 N ATOM 76 CA GLU A 5 -16.191 -8.821 -4.718 1.00 0.00 C ATOM 77 C GLU A 5 -17.573 -9.332 -4.315 1.00 0.00 C ATOM 78 O GLU A 5 -17.871 -10.497 -4.485 1.00 0.00 O ATOM 79 CB GLU A 5 -15.177 -9.277 -3.659 1.00 0.00 C ATOM 80 CG GLU A 5 -13.767 -8.900 -4.117 1.00 0.00 C ATOM 81 CD GLU A 5 -12.969 -8.378 -2.920 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.420 -7.396 -2.355 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.954 -8.993 -2.637 1.00 0.00 O ATOM 0 H GLU A 5 -15.544 -6.889 -4.107 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.959 -9.223 -5.704 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.398 -8.808 -2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.248 -10.354 -3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.269 -9.767 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.816 -8.139 -4.896 1.00 0.00 H new ATOM 90 N GLU A 6 -18.396 -8.457 -3.792 1.00 0.00 N ATOM 91 CA GLU A 6 -19.749 -8.890 -3.379 1.00 0.00 C ATOM 92 C GLU A 6 -20.793 -8.612 -4.460 1.00 0.00 C ATOM 93 O GLU A 6 -21.276 -9.519 -5.106 1.00 0.00 O ATOM 94 CB GLU A 6 -20.138 -8.121 -2.108 1.00 0.00 C ATOM 95 CG GLU A 6 -21.352 -8.799 -1.469 1.00 0.00 C ATOM 96 CD GLU A 6 -21.713 -8.073 -0.171 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.779 -7.719 0.529 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.903 -7.914 0.047 1.00 0.00 O ATOM 0 H GLU A 6 -18.184 -7.471 -3.638 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.725 -9.966 -3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.303 -8.105 -1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.370 -7.084 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.197 -8.780 -2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.132 -9.847 -1.264 1.00 0.00 H new ATOM 105 N CYS A 7 -21.121 -7.362 -4.635 1.00 0.00 N ATOM 106 CA CYS A 7 -22.133 -7.010 -5.666 1.00 0.00 C ATOM 107 C CYS A 7 -21.573 -7.135 -7.079 1.00 0.00 C ATOM 108 O CYS A 7 -22.253 -7.593 -7.977 1.00 0.00 O ATOM 109 CB CYS A 7 -22.562 -5.555 -5.465 1.00 0.00 C ATOM 110 SG CYS A 7 -22.688 -4.953 -3.786 1.00 0.00 S ATOM 0 H CYS A 7 -20.735 -6.576 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.970 -7.699 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.854 -4.920 -5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.532 -5.422 -5.943 1.00 0.00 H new ATOM 115 N GLY A 8 -20.341 -6.726 -7.252 1.00 0.00 N ATOM 116 CA GLY A 8 -19.728 -6.814 -8.605 1.00 0.00 C ATOM 117 C GLY A 8 -19.809 -5.452 -9.306 1.00 0.00 C ATOM 118 O GLY A 8 -19.614 -5.356 -10.501 1.00 0.00 O ATOM 0 H GLY A 8 -19.742 -6.340 -6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.688 -7.129 -8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.243 -7.569 -9.199 1.00 0.00 H new ATOM 122 N ILE A 9 -20.097 -4.423 -8.544 1.00 0.00 N ATOM 123 CA ILE A 9 -20.193 -3.075 -9.152 1.00 0.00 C ATOM 124 C ILE A 9 -18.899 -2.722 -9.875 1.00 0.00 C ATOM 125 O ILE A 9 -17.827 -2.993 -9.380 1.00 0.00 O ATOM 126 CB ILE A 9 -20.455 -2.043 -8.041 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.090 -0.792 -8.645 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.115 -1.650 -7.380 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.455 0.185 -7.526 1.00 0.00 C ATOM 0 H ILE A 9 -20.267 -4.465 -7.539 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.009 -3.067 -9.874 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.125 -2.477 -7.298 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.398 -0.320 -9.343 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.981 -1.061 -9.212 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.298 -0.919 -6.593 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.647 -2.536 -6.951 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.453 -1.217 -8.130 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.908 1.078 -7.956 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.162 -0.289 -6.845 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.555 0.463 -6.978 1.00 0.00 H new ATOM 141 N ARG A 10 -19.024 -2.125 -11.034 1.00 0.00 N ATOM 142 CA ARG A 10 -17.807 -1.748 -11.805 1.00 0.00 C ATOM 143 C ARG A 10 -17.605 -0.236 -11.826 1.00 0.00 C ATOM 144 O ARG A 10 -18.373 0.486 -12.432 1.00 0.00 O ATOM 145 CB ARG A 10 -17.991 -2.239 -13.250 1.00 0.00 C ATOM 146 CG ARG A 10 -16.645 -2.191 -13.986 1.00 0.00 C ATOM 147 CD ARG A 10 -16.739 -3.035 -15.258 1.00 0.00 C ATOM 148 NE ARG A 10 -17.742 -2.421 -16.175 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.063 -3.040 -17.278 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.113 -3.421 -18.087 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.324 -3.258 -17.536 1.00 0.00 N ATOM 0 H ARG A 10 -19.912 -1.885 -11.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.936 -2.201 -11.333 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.382 -3.257 -13.252 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.721 -1.616 -13.766 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.390 -1.161 -14.236 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.851 -2.569 -13.342 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.766 -3.089 -15.746 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.030 -4.056 -15.012 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.173 -1.526 -15.942 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.138 -3.234 -17.853 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.345 -3.906 -18.954 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.040 -2.946 -16.880 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.593 -3.740 -18.393 1.00 0.00 H new HETATM 165 N ABA A 11 -16.570 0.210 -11.155 1.00 0.00 N HETATM 166 CA ABA A 11 -16.282 1.669 -11.112 1.00 0.00 C HETATM 167 C ABA A 11 -14.806 1.922 -11.411 1.00 0.00 C HETATM 168 O ABA A 11 -13.966 1.820 -10.539 1.00 0.00 O HETATM 169 CB ABA A 11 -16.586 2.194 -9.705 1.00 0.00 C HETATM 170 CG ABA A 11 -18.026 1.840 -9.314 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.151 0.757 -9.328 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.718 2.294 -10.024 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.234 2.217 -8.313 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.447 3.275 -9.673 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.889 1.761 -8.988 1.00 0.00 H new HETATM 0 HA ABA A 11 -16.898 2.175 -11.855 1.00 0.00 H new HETATM 0 H ABA A 11 -15.822 -0.452 -11.363 1.00 0.00 H new ATOM 178 N LYS A 12 -14.521 2.251 -12.636 1.00 0.00 N ATOM 179 CA LYS A 12 -13.115 2.514 -13.022 1.00 0.00 C ATOM 180 C LYS A 12 -12.450 3.561 -12.127 1.00 0.00 C ATOM 181 O LYS A 12 -11.246 3.716 -12.165 1.00 0.00 O ATOM 182 CB LYS A 12 -13.106 3.036 -14.466 1.00 0.00 C ATOM 183 CG LYS A 12 -13.013 1.851 -15.429 1.00 0.00 C ATOM 184 CD LYS A 12 -14.235 0.951 -15.237 1.00 0.00 C ATOM 185 CE LYS A 12 -14.241 -0.125 -16.324 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.154 0.497 -17.676 1.00 0.00 N ATOM 0 H LYS A 12 -15.204 2.349 -13.387 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.557 1.584 -12.918 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.011 3.610 -14.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.262 3.709 -14.617 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.966 2.206 -16.458 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.098 1.287 -15.244 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.210 0.488 -14.250 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.149 1.542 -15.288 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.402 -0.805 -16.175 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.151 -0.721 -16.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.524 -0.165 -18.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.716 1.372 -17.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.161 0.719 -17.893 1.00 0.00 H new ATOM 200 N LYS A 13 -13.237 4.257 -11.336 1.00 0.00 N ATOM 201 CA LYS A 13 -12.640 5.297 -10.442 1.00 0.00 C ATOM 202 C LYS A 13 -12.598 4.826 -8.964 1.00 0.00 C ATOM 203 O LYS A 13 -13.465 4.092 -8.533 1.00 0.00 O ATOM 204 CB LYS A 13 -13.525 6.548 -10.521 1.00 0.00 C ATOM 205 CG LYS A 13 -13.281 7.252 -11.856 1.00 0.00 C ATOM 206 CD LYS A 13 -14.192 8.478 -11.950 1.00 0.00 C ATOM 207 CE LYS A 13 -15.517 8.071 -12.597 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.410 8.121 -14.082 1.00 0.00 N ATOM 0 H LYS A 13 -14.249 4.151 -11.273 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.619 5.495 -10.768 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.575 6.272 -10.428 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.299 7.221 -9.694 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.236 7.553 -11.937 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.481 6.570 -12.683 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.370 8.891 -10.957 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.711 9.259 -12.538 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.789 7.064 -12.280 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.312 8.737 -12.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.318 7.842 -14.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.172 9.088 -14.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.665 7.468 -14.399 1.00 0.00 H new ATOM 222 N PRO A 14 -11.578 5.260 -8.201 1.00 0.00 N ATOM 223 CA PRO A 14 -11.461 4.866 -6.788 1.00 0.00 C ATOM 224 C PRO A 14 -12.598 5.447 -5.953 1.00 0.00 C ATOM 225 O PRO A 14 -13.458 4.727 -5.501 1.00 0.00 O ATOM 226 CB PRO A 14 -10.131 5.486 -6.314 1.00 0.00 C ATOM 227 CG PRO A 14 -9.625 6.418 -7.448 1.00 0.00 C ATOM 228 CD PRO A 14 -10.485 6.133 -8.686 1.00 0.00 C ATOM 0 HA PRO A 14 -11.500 3.782 -6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.276 6.048 -5.391 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.399 4.707 -6.101 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.710 7.464 -7.153 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.572 6.231 -7.659 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.877 7.055 -9.115 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.904 5.641 -9.466 1.00 0.00 H new ATOM 236 N SER A 15 -12.565 6.752 -5.771 1.00 0.00 N ATOM 237 CA SER A 15 -13.627 7.429 -4.967 1.00 0.00 C ATOM 238 C SER A 15 -14.972 6.730 -5.118 1.00 0.00 C ATOM 239 O SER A 15 -15.703 6.573 -4.159 1.00 0.00 O ATOM 240 CB SER A 15 -13.761 8.873 -5.470 1.00 0.00 C ATOM 241 OG SER A 15 -13.724 8.753 -6.885 1.00 0.00 O ATOM 0 H SER A 15 -11.847 7.372 -6.146 1.00 0.00 H new ATOM 0 HA SER A 15 -13.344 7.398 -3.915 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.693 9.327 -5.133 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.949 9.500 -5.102 1.00 0.00 H new ATOM 0 HG SER A 15 -13.806 9.641 -7.291 1.00 0.00 H new ATOM 247 N MET A 16 -15.274 6.318 -6.317 1.00 0.00 N ATOM 248 CA MET A 16 -16.565 5.629 -6.534 1.00 0.00 C ATOM 249 C MET A 16 -16.541 4.257 -5.869 1.00 0.00 C ATOM 250 O MET A 16 -17.407 3.935 -5.080 1.00 0.00 O ATOM 251 CB MET A 16 -16.778 5.458 -8.040 1.00 0.00 C ATOM 252 CG MET A 16 -17.255 6.785 -8.632 1.00 0.00 C ATOM 253 SD MET A 16 -18.837 7.435 -8.040 1.00 0.00 S ATOM 254 CE MET A 16 -18.901 8.890 -9.114 1.00 0.00 C ATOM 0 H MET A 16 -14.687 6.429 -7.144 1.00 0.00 H new ATOM 0 HA MET A 16 -17.374 6.218 -6.101 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.850 5.145 -8.518 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.513 4.676 -8.229 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.488 7.536 -8.440 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.322 6.668 -9.714 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.815 9.450 -8.914 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.036 9.524 -8.919 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.891 8.573 -10.157 1.00 0.00 H new ATOM 264 N LEU A 17 -15.546 3.468 -6.197 1.00 0.00 N ATOM 265 CA LEU A 17 -15.464 2.124 -5.581 1.00 0.00 C ATOM 266 C LEU A 17 -15.155 2.286 -4.095 1.00 0.00 C ATOM 267 O LEU A 17 -15.896 1.835 -3.248 1.00 0.00 O ATOM 268 CB LEU A 17 -14.320 1.342 -6.259 1.00 0.00 C ATOM 269 CG LEU A 17 -14.485 -0.193 -6.047 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.593 -0.517 -4.551 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.738 -0.716 -6.783 1.00 0.00 C ATOM 0 H LEU A 17 -14.802 3.699 -6.855 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.405 1.587 -5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.306 1.565 -7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.362 1.667 -5.852 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.605 -0.687 -6.458 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.708 -1.593 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.690 -0.183 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.458 -0.005 -4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.833 -1.790 -6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.624 -0.211 -6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.643 -0.517 -7.850 1.00 0.00 H new ATOM 283 N LYS A 18 -14.049 2.941 -3.823 1.00 0.00 N ATOM 284 CA LYS A 18 -13.633 3.171 -2.411 1.00 0.00 C ATOM 285 C LYS A 18 -14.844 3.379 -1.502 1.00 0.00 C ATOM 286 O LYS A 18 -14.951 2.775 -0.451 1.00 0.00 O ATOM 287 CB LYS A 18 -12.767 4.442 -2.377 1.00 0.00 C ATOM 288 CG LYS A 18 -12.540 4.869 -0.926 1.00 0.00 C ATOM 289 CD LYS A 18 -11.137 5.465 -0.792 1.00 0.00 C ATOM 290 CE LYS A 18 -11.000 6.647 -1.755 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.312 6.223 -3.006 1.00 0.00 N ATOM 0 H LYS A 18 -13.417 3.326 -4.526 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.084 2.299 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.811 4.256 -2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.257 5.243 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.290 5.602 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.650 4.013 -0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.964 5.793 0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.384 4.709 -1.016 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.986 7.046 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.438 7.449 -1.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.691 6.988 -3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.744 5.372 -2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.021 6.012 -3.737 1.00 0.00 H new ATOM 305 N LYS A 19 -15.735 4.233 -1.919 1.00 0.00 N ATOM 306 CA LYS A 19 -16.931 4.484 -1.094 1.00 0.00 C ATOM 307 C LYS A 19 -17.895 3.304 -1.182 1.00 0.00 C ATOM 308 O LYS A 19 -18.489 2.905 -0.196 1.00 0.00 O ATOM 309 CB LYS A 19 -17.632 5.747 -1.620 1.00 0.00 C ATOM 310 CG LYS A 19 -16.796 6.977 -1.253 1.00 0.00 C ATOM 311 CD LYS A 19 -17.610 8.242 -1.538 1.00 0.00 C ATOM 312 CE LYS A 19 -16.841 9.460 -1.022 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.730 9.418 0.463 1.00 0.00 N ATOM 0 H LYS A 19 -15.682 4.761 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.631 4.616 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.755 5.686 -2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.630 5.829 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.516 6.940 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.871 6.988 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.792 8.338 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.584 8.179 -1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.846 9.484 -1.466 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.349 10.374 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.557 10.377 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.615 9.050 0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.941 8.797 0.735 1.00 0.00 H new ATOM 327 N HIS A 20 -18.024 2.749 -2.359 1.00 0.00 N ATOM 328 CA HIS A 20 -18.944 1.601 -2.513 1.00 0.00 C ATOM 329 C HIS A 20 -18.581 0.506 -1.534 1.00 0.00 C ATOM 330 O HIS A 20 -19.425 -0.010 -0.832 1.00 0.00 O ATOM 331 CB HIS A 20 -18.807 1.025 -3.928 1.00 0.00 C ATOM 332 CG HIS A 20 -19.625 -0.250 -4.020 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.718 -0.392 -4.663 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.389 -1.471 -3.425 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.179 -1.576 -4.519 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.386 -2.289 -3.750 1.00 0.00 N ATOM 0 H HIS A 20 -17.536 3.041 -3.206 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.961 1.947 -2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.153 1.749 -4.665 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.760 0.819 -4.151 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.164 0.340 -5.217 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.542 -1.720 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.092 -1.940 -4.967 1.00 0.00 H new ATOM 344 N ILE A 21 -17.321 0.162 -1.503 1.00 0.00 N ATOM 345 CA ILE A 21 -16.900 -0.904 -0.569 1.00 0.00 C ATOM 346 C ILE A 21 -17.114 -0.472 0.882 1.00 0.00 C ATOM 347 O ILE A 21 -17.411 -1.290 1.732 1.00 0.00 O ATOM 348 CB ILE A 21 -15.416 -1.241 -0.816 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.922 -2.267 0.209 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.572 0.037 -0.684 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.291 -3.446 -0.527 1.00 0.00 C ATOM 0 H ILE A 21 -16.582 0.569 -2.076 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.508 -1.791 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.316 -1.658 -1.818 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -14.194 -1.809 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.752 -2.610 0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.523 -0.200 -0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.905 0.770 -1.418 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.689 0.448 0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.937 -4.180 0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.033 -3.908 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -13.451 -3.094 -1.126 1.00 0.00 H new ATOM 363 N ARG A 22 -16.977 0.796 1.149 1.00 0.00 N ATOM 364 CA ARG A 22 -17.178 1.251 2.544 1.00 0.00 C ATOM 365 C ARG A 22 -18.619 1.017 2.980 1.00 0.00 C ATOM 366 O ARG A 22 -18.899 0.918 4.147 1.00 0.00 O ATOM 367 CB ARG A 22 -16.861 2.751 2.632 1.00 0.00 C ATOM 368 CG ARG A 22 -15.345 2.935 2.732 1.00 0.00 C ATOM 369 CD ARG A 22 -15.021 4.430 2.782 1.00 0.00 C ATOM 370 NE ARG A 22 -14.210 4.709 4.001 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.809 4.843 5.153 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.794 4.040 5.448 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.402 5.774 5.972 1.00 0.00 N ATOM 0 H ARG A 22 -16.739 1.522 0.473 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.516 0.685 3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.246 3.269 1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.352 3.189 3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.965 2.438 3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.853 2.473 1.876 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.472 4.727 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.941 5.014 2.800 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.196 4.794 3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.084 3.323 4.783 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.274 4.129 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.627 6.383 5.708 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.859 5.893 6.876 1.00 0.00 H new ATOM 387 N THR A 23 -19.510 0.931 2.033 1.00 0.00 N ATOM 388 CA THR A 23 -20.934 0.702 2.404 1.00 0.00 C ATOM 389 C THR A 23 -21.135 -0.685 3.015 1.00 0.00 C ATOM 390 O THR A 23 -21.989 -0.872 3.859 1.00 0.00 O ATOM 391 CB THR A 23 -21.794 0.807 1.142 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.721 2.164 0.748 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.275 0.581 1.474 1.00 0.00 C ATOM 0 H THR A 23 -19.319 1.008 1.034 1.00 0.00 H new ATOM 0 HA THR A 23 -21.222 1.451 3.141 1.00 0.00 H new ATOM 0 HB THR A 23 -21.452 0.085 0.401 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.254 2.298 -0.063 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.868 0.660 0.563 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.404 -0.411 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.607 1.334 2.189 1.00 0.00 H new ATOM 401 N HIS A 24 -20.347 -1.636 2.584 1.00 0.00 N ATOM 402 CA HIS A 24 -20.497 -3.008 3.142 1.00 0.00 C ATOM 403 C HIS A 24 -20.028 -3.059 4.599 1.00 0.00 C ATOM 404 O HIS A 24 -19.818 -4.124 5.144 1.00 0.00 O ATOM 405 CB HIS A 24 -19.630 -3.978 2.314 1.00 0.00 C ATOM 406 CG HIS A 24 -20.285 -4.227 0.948 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.449 -4.736 0.754 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.795 -3.958 -0.319 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.711 -4.799 -0.504 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.717 -4.325 -1.202 1.00 0.00 N ATOM 0 H HIS A 24 -19.617 -1.523 1.880 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.549 -3.289 3.099 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.632 -3.562 2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.512 -4.921 2.848 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.078 -5.047 1.495 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.832 -3.526 -0.549 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.626 -5.190 -0.923 1.00 0.00 H new ATOM 418 N THR A 25 -19.874 -1.906 5.204 1.00 0.00 N ATOM 419 CA THR A 25 -19.422 -1.875 6.614 1.00 0.00 C ATOM 420 C THR A 25 -20.612 -1.747 7.554 1.00 0.00 C ATOM 421 O THR A 25 -21.362 -2.681 7.750 1.00 0.00 O ATOM 422 CB THR A 25 -18.533 -0.645 6.790 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.310 0.436 6.348 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.339 -0.687 5.827 1.00 0.00 C ATOM 0 H THR A 25 -20.043 -0.994 4.778 1.00 0.00 H new ATOM 0 HA THR A 25 -18.886 -2.795 6.846 1.00 0.00 H new ATOM 0 HB THR A 25 -18.184 -0.585 7.821 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.835 0.910 5.634 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.722 0.200 5.973 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.744 -1.579 6.024 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.701 -0.712 4.799 1.00 0.00 H new ATOM 432 N ASP A 26 -20.754 -0.586 8.117 1.00 0.00 N ATOM 433 CA ASP A 26 -21.877 -0.351 9.049 1.00 0.00 C ATOM 434 C ASP A 26 -22.300 1.101 8.966 1.00 0.00 C ATOM 435 O ASP A 26 -22.810 1.670 9.911 1.00 0.00 O ATOM 436 CB ASP A 26 -21.412 -0.661 10.479 1.00 0.00 C ATOM 437 CG ASP A 26 -20.679 -2.004 10.494 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.373 -2.999 10.621 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.465 -1.960 10.377 1.00 0.00 O ATOM 0 H ASP A 26 -20.137 0.213 7.970 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.718 -0.993 8.785 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.753 0.130 10.839 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.268 -0.694 11.153 1.00 0.00 H new ATOM 444 N VAL A 27 -22.071 1.665 7.820 1.00 0.00 N ATOM 445 CA VAL A 27 -22.434 3.083 7.597 1.00 0.00 C ATOM 446 C VAL A 27 -23.736 3.195 6.806 1.00 0.00 C ATOM 447 O VAL A 27 -23.849 3.981 5.888 1.00 0.00 O ATOM 448 CB VAL A 27 -21.286 3.728 6.807 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.086 2.971 5.487 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.617 5.199 6.521 1.00 0.00 C ATOM 0 H VAL A 27 -21.643 1.199 7.020 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.586 3.586 8.552 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.368 3.678 7.393 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.271 3.428 4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.842 1.930 5.698 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.003 3.017 4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.800 5.653 5.960 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.535 5.258 5.937 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.751 5.732 7.463 1.00 0.00 H new ATOM 460 N ARG A 28 -24.694 2.400 7.196 1.00 0.00 N ATOM 461 CA ARG A 28 -26.014 2.410 6.510 1.00 0.00 C ATOM 462 C ARG A 28 -27.126 2.838 7.494 1.00 0.00 C ATOM 463 O ARG A 28 -27.758 2.000 8.102 1.00 0.00 O ATOM 464 CB ARG A 28 -26.308 0.968 6.061 1.00 0.00 C ATOM 465 CG ARG A 28 -25.418 0.606 4.868 1.00 0.00 C ATOM 466 CD ARG A 28 -24.887 -0.822 5.051 1.00 0.00 C ATOM 467 NE ARG A 28 -24.387 -1.329 3.742 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.533 -2.592 3.446 1.00 0.00 C ATOM 469 NH1 ARG A 28 -23.787 -3.473 4.053 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.422 -2.931 2.551 1.00 0.00 N ATOM 0 H ARG A 28 -24.616 1.738 7.968 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.990 3.105 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.128 0.277 6.884 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.358 0.870 5.786 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.985 0.680 3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.588 1.309 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.085 -0.833 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.677 -1.471 5.429 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.935 -0.695 3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -23.103 -3.171 4.747 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -23.888 -4.464 3.834 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.988 -2.214 2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.551 -3.913 2.306 1.00 0.00 H new ATOM 484 N PRO A 29 -27.343 4.143 7.647 1.00 0.00 N ATOM 485 CA PRO A 29 -28.377 4.637 8.563 1.00 0.00 C ATOM 486 C PRO A 29 -29.782 4.202 8.140 1.00 0.00 C ATOM 487 O PRO A 29 -30.628 3.965 8.976 1.00 0.00 O ATOM 488 CB PRO A 29 -28.266 6.174 8.499 1.00 0.00 C ATOM 489 CG PRO A 29 -27.078 6.515 7.556 1.00 0.00 C ATOM 490 CD PRO A 29 -26.576 5.193 6.954 1.00 0.00 C ATOM 0 HA PRO A 29 -28.227 4.237 9.566 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -29.192 6.610 8.124 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.098 6.589 9.493 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.396 7.199 6.769 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.281 7.013 8.108 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.745 5.160 5.878 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.505 5.069 7.112 1.00 0.00 H new ATOM 498 N TYR A 30 -30.011 4.108 6.856 1.00 0.00 N ATOM 499 CA TYR A 30 -31.362 3.687 6.396 1.00 0.00 C ATOM 500 C TYR A 30 -31.663 2.265 6.869 1.00 0.00 C ATOM 501 O TYR A 30 -31.587 1.325 6.104 1.00 0.00 O ATOM 502 CB TYR A 30 -31.396 3.715 4.857 1.00 0.00 C ATOM 503 CG TYR A 30 -31.306 5.163 4.364 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.356 6.038 4.559 1.00 0.00 C ATOM 505 CD2 TYR A 30 -30.176 5.613 3.709 1.00 0.00 C ATOM 506 CE1 TYR A 30 -32.279 7.339 4.106 1.00 0.00 C ATOM 507 CE2 TYR A 30 -30.099 6.915 3.258 1.00 0.00 C ATOM 508 CZ TYR A 30 -31.149 7.788 3.453 1.00 0.00 C ATOM 509 OH TYR A 30 -31.071 9.090 3.004 1.00 0.00 O ATOM 0 H TYR A 30 -29.333 4.301 6.119 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.107 4.367 6.808 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.568 3.132 4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.315 3.254 4.496 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.245 5.701 5.071 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.346 4.941 3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -33.109 8.011 4.264 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -29.209 7.253 2.748 1.00 0.00 H new ATOM 0 HH TYR A 30 -30.205 9.234 2.568 1.00 0.00 H new ATOM 519 N HIS A 31 -32.004 2.139 8.127 1.00 0.00 N ATOM 520 CA HIS A 31 -32.313 0.790 8.675 1.00 0.00 C ATOM 521 C HIS A 31 -33.802 0.479 8.553 1.00 0.00 C ATOM 522 O HIS A 31 -34.635 1.328 8.800 1.00 0.00 O ATOM 523 CB HIS A 31 -31.941 0.785 10.171 1.00 0.00 C ATOM 524 CG HIS A 31 -30.461 0.428 10.343 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.025 -0.712 10.634 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.339 1.232 10.245 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.757 -0.712 10.728 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.233 0.487 10.495 1.00 0.00 N ATOM 0 H HIS A 31 -32.081 2.909 8.792 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.750 0.042 8.117 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.140 1.764 10.607 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.561 0.066 10.706 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.343 2.285 10.007 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.172 -1.587 10.970 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.254 0.773 10.502 1.00 0.00 H new ATOM 536 N CYS A 32 -34.115 -0.733 8.174 1.00 0.00 N ATOM 537 CA CYS A 32 -35.547 -1.097 8.039 1.00 0.00 C ATOM 538 C CYS A 32 -36.250 -0.972 9.389 1.00 0.00 C ATOM 539 O CYS A 32 -35.658 -1.217 10.421 1.00 0.00 O ATOM 540 CB CYS A 32 -35.642 -2.557 7.569 1.00 0.00 C ATOM 541 SG CYS A 32 -37.213 -3.406 7.873 1.00 0.00 S ATOM 0 H CYS A 32 -33.448 -1.473 7.956 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.022 -0.429 7.321 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.442 -2.584 6.498 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -34.848 -3.124 8.056 1.00 0.00 H new ATOM 546 N THR A 33 -37.499 -0.592 9.362 1.00 0.00 N ATOM 547 CA THR A 33 -38.240 -0.451 10.645 1.00 0.00 C ATOM 548 C THR A 33 -38.695 -1.814 11.167 1.00 0.00 C ATOM 549 O THR A 33 -39.526 -1.896 12.051 1.00 0.00 O ATOM 550 CB THR A 33 -39.471 0.430 10.401 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.960 1.727 10.163 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.304 0.577 11.685 1.00 0.00 C ATOM 0 H THR A 33 -38.031 -0.376 8.519 1.00 0.00 H new ATOM 0 HA THR A 33 -37.581 -0.001 11.388 1.00 0.00 H new ATOM 0 HB THR A 33 -40.075 0.005 9.599 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.702 2.345 9.996 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.171 1.206 11.486 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.637 -0.406 12.017 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.694 1.035 12.464 1.00 0.00 H new ATOM 560 N TYR A 34 -38.140 -2.858 10.607 1.00 0.00 N ATOM 561 CA TYR A 34 -38.521 -4.227 11.055 1.00 0.00 C ATOM 562 C TYR A 34 -37.284 -5.118 11.148 1.00 0.00 C ATOM 563 O TYR A 34 -36.870 -5.501 12.224 1.00 0.00 O ATOM 564 CB TYR A 34 -39.491 -4.843 10.029 1.00 0.00 C ATOM 565 CG TYR A 34 -40.693 -3.913 9.806 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.569 -2.767 9.043 1.00 0.00 C ATOM 567 CD2 TYR A 34 -41.929 -4.231 10.333 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.663 -1.958 8.811 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.021 -3.419 10.099 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.896 -2.278 9.337 1.00 0.00 C ATOM 571 OH TYR A 34 -43.989 -1.468 9.102 1.00 0.00 O ATOM 0 H TYR A 34 -37.443 -2.821 9.863 1.00 0.00 H new ATOM 0 HA TYR A 34 -38.993 -4.157 12.035 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -38.973 -5.012 9.085 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -39.835 -5.815 10.382 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.609 -2.503 8.625 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.043 -5.122 10.933 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.552 -1.066 8.212 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -43.982 -3.681 10.517 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.777 -1.844 9.547 1.00 0.00 H new ATOM 581 N CYS A 35 -36.717 -5.430 10.015 1.00 0.00 N ATOM 582 CA CYS A 35 -35.505 -6.295 10.009 1.00 0.00 C ATOM 583 C CYS A 35 -34.329 -5.595 10.666 1.00 0.00 C ATOM 584 O CYS A 35 -34.496 -4.663 11.429 1.00 0.00 O ATOM 585 CB CYS A 35 -35.112 -6.583 8.552 1.00 0.00 C ATOM 586 SG CYS A 35 -36.399 -7.119 7.424 1.00 0.00 S ATOM 0 H CYS A 35 -37.039 -5.124 9.097 1.00 0.00 H new ATOM 0 HA CYS A 35 -35.737 -7.209 10.556 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -34.664 -5.678 8.142 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -34.335 -7.348 8.560 1.00 0.00 H new ATOM 591 N ASN A 36 -33.155 -6.073 10.346 1.00 0.00 N ATOM 592 CA ASN A 36 -31.921 -5.481 10.913 1.00 0.00 C ATOM 593 C ASN A 36 -31.011 -5.024 9.785 1.00 0.00 C ATOM 594 O ASN A 36 -29.916 -4.549 10.015 1.00 0.00 O ATOM 595 CB ASN A 36 -31.195 -6.558 11.730 1.00 0.00 C ATOM 596 CG ASN A 36 -29.889 -5.980 12.275 1.00 0.00 C ATOM 597 OD1 ASN A 36 -28.949 -6.697 12.557 1.00 0.00 O ATOM 598 ND2 ASN A 36 -29.788 -4.690 12.436 1.00 0.00 N ATOM 0 H ASN A 36 -33.003 -6.856 9.710 1.00 0.00 H new ATOM 0 HA ASN A 36 -32.175 -4.629 11.543 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -31.827 -6.897 12.551 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -30.989 -7.428 11.106 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -28.923 -4.287 12.797 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.574 -4.084 12.201 1.00 0.00 H new ATOM 605 N PHE A 37 -31.485 -5.181 8.576 1.00 0.00 N ATOM 606 CA PHE A 37 -30.674 -4.768 7.415 1.00 0.00 C ATOM 607 C PHE A 37 -30.797 -3.274 7.184 1.00 0.00 C ATOM 608 O PHE A 37 -31.714 -2.641 7.671 1.00 0.00 O ATOM 609 CB PHE A 37 -31.191 -5.504 6.176 1.00 0.00 C ATOM 610 CG PHE A 37 -30.020 -5.757 5.228 1.00 0.00 C ATOM 611 CD1 PHE A 37 -28.978 -6.586 5.605 1.00 0.00 C ATOM 612 CD2 PHE A 37 -29.980 -5.148 3.989 1.00 0.00 C ATOM 613 CE1 PHE A 37 -27.913 -6.799 4.755 1.00 0.00 C ATOM 614 CE2 PHE A 37 -28.914 -5.364 3.139 1.00 0.00 C ATOM 615 CZ PHE A 37 -27.881 -6.188 3.522 1.00 0.00 C ATOM 0 H PHE A 37 -32.398 -5.577 8.353 1.00 0.00 H new ATOM 0 HA PHE A 37 -29.628 -5.010 7.603 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -31.654 -6.448 6.464 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -31.958 -4.911 5.678 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -28.999 -7.069 6.571 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.787 -4.499 3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -27.103 -7.446 5.057 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.891 -4.885 2.171 1.00 0.00 H new ATOM 0 HZ PHE A 37 -27.047 -6.355 2.857 1.00 0.00 H new ATOM 625 N SER A 38 -29.876 -2.734 6.446 1.00 0.00 N ATOM 626 CA SER A 38 -29.927 -1.283 6.178 1.00 0.00 C ATOM 627 C SER A 38 -29.233 -0.947 4.869 1.00 0.00 C ATOM 628 O SER A 38 -28.595 -1.789 4.267 1.00 0.00 O ATOM 629 CB SER A 38 -29.207 -0.564 7.316 1.00 0.00 C ATOM 630 OG SER A 38 -29.506 0.804 7.104 1.00 0.00 O ATOM 0 H SER A 38 -29.095 -3.234 6.020 1.00 0.00 H new ATOM 0 HA SER A 38 -30.968 -0.969 6.107 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.561 -0.903 8.289 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.133 -0.747 7.286 1.00 0.00 H new ATOM 0 HG SER A 38 -28.857 1.359 7.585 1.00 0.00 H new ATOM 636 N PHE A 39 -29.377 0.283 4.451 1.00 0.00 N ATOM 637 CA PHE A 39 -28.741 0.711 3.187 1.00 0.00 C ATOM 638 C PHE A 39 -28.072 2.076 3.340 1.00 0.00 C ATOM 639 O PHE A 39 -28.270 2.764 4.319 1.00 0.00 O ATOM 640 CB PHE A 39 -29.846 0.801 2.143 1.00 0.00 C ATOM 641 CG PHE A 39 -30.750 -0.426 2.295 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.733 -0.456 3.272 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.578 -1.536 1.486 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.524 -1.576 3.437 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.371 -2.655 1.653 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.342 -2.673 2.629 1.00 0.00 C ATOM 0 H PHE A 39 -29.910 1.005 4.936 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.969 -0.002 2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.422 1.716 2.277 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.420 0.837 1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.881 0.403 3.909 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.818 -1.527 0.719 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.286 -1.590 4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.229 -3.516 1.017 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.960 -3.549 2.760 1.00 0.00 H new ATOM 656 N LYS A 40 -27.280 2.433 2.370 1.00 0.00 N ATOM 657 CA LYS A 40 -26.588 3.744 2.433 1.00 0.00 C ATOM 658 C LYS A 40 -27.431 4.825 1.766 1.00 0.00 C ATOM 659 O LYS A 40 -27.273 5.996 2.050 1.00 0.00 O ATOM 660 CB LYS A 40 -25.250 3.600 1.676 1.00 0.00 C ATOM 661 CG LYS A 40 -24.490 4.944 1.629 1.00 0.00 C ATOM 662 CD LYS A 40 -24.098 5.361 3.047 1.00 0.00 C ATOM 663 CE LYS A 40 -22.951 6.374 2.973 1.00 0.00 C ATOM 664 NZ LYS A 40 -23.176 7.335 1.857 1.00 0.00 N ATOM 0 H LYS A 40 -27.083 1.874 1.539 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.424 4.031 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.632 2.846 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.439 3.250 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.599 4.848 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -25.116 5.711 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.954 5.799 3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.792 4.489 3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.874 6.915 3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.005 5.852 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.633 8.204 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.864 6.907 0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -24.188 7.566 1.796 1.00 0.00 H new ATOM 678 N THR A 41 -28.316 4.403 0.893 1.00 0.00 N ATOM 679 CA THR A 41 -29.187 5.383 0.187 1.00 0.00 C ATOM 680 C THR A 41 -30.660 5.074 0.394 1.00 0.00 C ATOM 681 O THR A 41 -31.029 3.965 0.726 1.00 0.00 O ATOM 682 CB THR A 41 -28.882 5.291 -1.307 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.563 4.133 -1.753 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.397 4.978 -1.540 1.00 0.00 C ATOM 0 H THR A 41 -28.469 3.426 0.643 1.00 0.00 H new ATOM 0 HA THR A 41 -28.987 6.378 0.584 1.00 0.00 H new ATOM 0 HB THR A 41 -29.159 6.222 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.410 4.013 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.202 4.917 -2.611 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.786 5.768 -1.104 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.148 4.026 -1.071 1.00 0.00 H new ATOM 692 N LYS A 42 -31.478 6.071 0.190 1.00 0.00 N ATOM 693 CA LYS A 42 -32.927 5.872 0.363 1.00 0.00 C ATOM 694 C LYS A 42 -33.484 5.037 -0.784 1.00 0.00 C ATOM 695 O LYS A 42 -34.535 4.437 -0.667 1.00 0.00 O ATOM 696 CB LYS A 42 -33.605 7.258 0.362 1.00 0.00 C ATOM 697 CG LYS A 42 -35.120 7.105 0.564 1.00 0.00 C ATOM 698 CD LYS A 42 -35.392 6.412 1.900 1.00 0.00 C ATOM 699 CE LYS A 42 -36.707 6.939 2.477 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.614 8.405 2.729 1.00 0.00 N ATOM 0 H LYS A 42 -31.196 7.011 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 42 -33.120 5.349 1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -33.185 7.877 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -33.406 7.768 -0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -35.600 8.083 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -35.549 6.524 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.449 5.333 1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.574 6.600 2.595 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -37.523 6.734 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.938 6.418 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.146 8.644 3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.617 8.673 2.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -37.014 8.922 1.920 1.00 0.00 H new ATOM 714 N GLY A 43 -32.766 5.013 -1.876 1.00 0.00 N ATOM 715 CA GLY A 43 -33.244 4.219 -3.043 1.00 0.00 C ATOM 716 C GLY A 43 -33.397 2.750 -2.647 1.00 0.00 C ATOM 717 O GLY A 43 -34.496 2.252 -2.506 1.00 0.00 O ATOM 0 H GLY A 43 -31.881 5.502 -2.009 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.199 4.611 -3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.539 4.310 -3.869 1.00 0.00 H new ATOM 721 N ASN A 44 -32.286 2.087 -2.477 1.00 0.00 N ATOM 722 CA ASN A 44 -32.340 0.659 -2.091 1.00 0.00 C ATOM 723 C ASN A 44 -33.363 0.440 -0.980 1.00 0.00 C ATOM 724 O ASN A 44 -34.154 -0.481 -1.035 1.00 0.00 O ATOM 725 CB ASN A 44 -30.952 0.250 -1.572 1.00 0.00 C ATOM 726 CG ASN A 44 -29.942 0.260 -2.727 1.00 0.00 C ATOM 727 OD1 ASN A 44 -28.759 0.446 -2.524 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.361 0.066 -3.949 1.00 0.00 N ATOM 0 H ASN A 44 -31.349 2.475 -2.589 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.629 0.062 -2.956 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.630 0.936 -0.789 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.999 -0.743 -1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.697 0.072 -4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -31.353 -0.091 -4.129 1.00 0.00 H new ATOM 735 N LEU A 45 -33.327 1.289 0.010 1.00 0.00 N ATOM 736 CA LEU A 45 -34.290 1.142 1.130 1.00 0.00 C ATOM 737 C LEU A 45 -35.704 0.976 0.585 1.00 0.00 C ATOM 738 O LEU A 45 -36.443 0.113 1.013 1.00 0.00 O ATOM 739 CB LEU A 45 -34.210 2.424 2.002 1.00 0.00 C ATOM 740 CG LEU A 45 -35.262 2.401 3.151 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.683 2.710 2.610 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.247 1.028 3.852 1.00 0.00 C ATOM 0 H LEU A 45 -32.677 2.071 0.089 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.045 0.262 1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.210 2.515 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.373 3.301 1.376 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.998 3.174 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.398 2.688 3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.690 3.698 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.960 1.962 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.985 1.021 4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.488 0.248 3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.257 0.843 4.269 1.00 0.00 H new ATOM 754 N THR A 46 -36.053 1.808 -0.358 1.00 0.00 N ATOM 755 CA THR A 46 -37.411 1.716 -0.946 1.00 0.00 C ATOM 756 C THR A 46 -37.633 0.347 -1.578 1.00 0.00 C ATOM 757 O THR A 46 -38.699 -0.227 -1.466 1.00 0.00 O ATOM 758 CB THR A 46 -37.540 2.785 -2.033 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.167 3.999 -1.409 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.009 2.990 -2.428 1.00 0.00 C ATOM 0 H THR A 46 -35.458 2.542 -0.742 1.00 0.00 H new ATOM 0 HA THR A 46 -38.151 1.864 -0.160 1.00 0.00 H new ATOM 0 HB THR A 46 -36.948 2.500 -2.903 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.195 4.110 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.074 3.755 -3.202 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.418 2.054 -2.808 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.580 3.308 -1.555 1.00 0.00 H new ATOM 768 N LYS A 47 -36.621 -0.154 -2.232 1.00 0.00 N ATOM 769 CA LYS A 47 -36.756 -1.483 -2.876 1.00 0.00 C ATOM 770 C LYS A 47 -37.031 -2.562 -1.836 1.00 0.00 C ATOM 771 O LYS A 47 -37.705 -3.535 -2.113 1.00 0.00 O ATOM 772 CB LYS A 47 -35.440 -1.813 -3.594 1.00 0.00 C ATOM 773 CG LYS A 47 -35.580 -3.160 -4.305 1.00 0.00 C ATOM 774 CD LYS A 47 -34.534 -3.250 -5.418 1.00 0.00 C ATOM 775 CE LYS A 47 -34.272 -4.723 -5.744 1.00 0.00 C ATOM 776 NZ LYS A 47 -33.118 -5.233 -4.951 1.00 0.00 N ATOM 0 H LYS A 47 -35.714 0.299 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.588 -1.454 -3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.199 -1.031 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -34.620 -1.850 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.445 -3.976 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.582 -3.263 -4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.885 -2.725 -6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.610 -2.764 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.161 -5.314 -5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.068 -4.836 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -32.952 -6.233 -5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -32.268 -4.679 -5.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -33.327 -5.143 -3.936 1.00 0.00 H new ATOM 790 N HIS A 48 -36.505 -2.375 -0.656 1.00 0.00 N ATOM 791 CA HIS A 48 -36.733 -3.386 0.407 1.00 0.00 C ATOM 792 C HIS A 48 -38.168 -3.317 0.918 1.00 0.00 C ATOM 793 O HIS A 48 -38.792 -4.332 1.156 1.00 0.00 O ATOM 794 CB HIS A 48 -35.770 -3.102 1.573 1.00 0.00 C ATOM 795 CG HIS A 48 -36.086 -4.056 2.727 1.00 0.00 C ATOM 796 ND1 HIS A 48 -35.897 -5.319 2.703 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.610 -3.789 3.987 1.00 0.00 C ATOM 798 CE1 HIS A 48 -36.248 -5.857 3.808 1.00 0.00 C ATOM 799 NE2 HIS A 48 -36.699 -4.952 4.644 1.00 0.00 N ATOM 0 H HIS A 48 -35.934 -1.574 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.557 -4.380 -0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.738 -3.233 1.249 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.872 -2.068 1.901 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -35.516 -5.831 1.907 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.894 -2.819 4.367 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -36.182 -6.913 4.024 1.00 0.00 H new ATOM 807 N MET A 49 -38.668 -2.120 1.076 1.00 0.00 N ATOM 808 CA MET A 49 -40.062 -1.976 1.571 1.00 0.00 C ATOM 809 C MET A 49 -41.053 -2.413 0.500 1.00 0.00 C ATOM 810 O MET A 49 -42.102 -2.946 0.799 1.00 0.00 O ATOM 811 CB MET A 49 -40.314 -0.498 1.901 1.00 0.00 C ATOM 812 CG MET A 49 -39.473 -0.103 3.115 1.00 0.00 C ATOM 813 SD MET A 49 -39.936 -0.815 4.713 1.00 0.00 S ATOM 814 CE MET A 49 -38.585 -0.095 5.678 1.00 0.00 C ATOM 0 H MET A 49 -38.176 -1.247 0.885 1.00 0.00 H new ATOM 0 HA MET A 49 -40.195 -2.599 2.455 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.056 0.127 1.046 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.372 -0.334 2.108 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.438 -0.376 2.911 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.504 0.983 3.208 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.942 0.147 6.679 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.766 -0.811 5.748 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.232 0.813 5.189 1.00 0.00 H new ATOM 824 N LYS A 50 -40.697 -2.176 -0.734 1.00 0.00 N ATOM 825 CA LYS A 50 -41.598 -2.568 -1.844 1.00 0.00 C ATOM 826 C LYS A 50 -42.103 -3.994 -1.654 1.00 0.00 C ATOM 827 O LYS A 50 -43.292 -4.240 -1.658 1.00 0.00 O ATOM 828 CB LYS A 50 -40.801 -2.495 -3.152 1.00 0.00 C ATOM 829 CG LYS A 50 -41.767 -2.566 -4.336 1.00 0.00 C ATOM 830 CD LYS A 50 -40.978 -2.910 -5.602 1.00 0.00 C ATOM 831 CE LYS A 50 -41.071 -4.415 -5.863 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.521 -5.181 -4.708 1.00 0.00 N ATOM 0 H LYS A 50 -39.824 -1.730 -1.016 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.456 -1.896 -1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.227 -1.569 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.085 -3.316 -3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.533 -3.320 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.281 -1.613 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.375 -2.357 -6.453 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -39.936 -2.613 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.110 -4.697 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.521 -4.667 -6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.419 -6.182 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -39.591 -4.795 -4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.169 -5.101 -3.898 1.00 0.00 H new ATOM 846 N SER A 51 -41.186 -4.909 -1.494 1.00 0.00 N ATOM 847 CA SER A 51 -41.594 -6.322 -1.304 1.00 0.00 C ATOM 848 C SER A 51 -42.722 -6.423 -0.284 1.00 0.00 C ATOM 849 O SER A 51 -42.784 -5.652 0.653 1.00 0.00 O ATOM 850 CB SER A 51 -40.383 -7.111 -0.784 1.00 0.00 C ATOM 851 OG SER A 51 -40.872 -8.434 -0.625 1.00 0.00 O ATOM 0 H SER A 51 -40.181 -4.737 -1.487 1.00 0.00 H new ATOM 0 HA SER A 51 -41.943 -6.725 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 51 -39.552 -7.075 -1.489 1.00 0.00 H new ATOM 0 HB3 SER A 51 -40.018 -6.705 0.160 1.00 0.00 H new ATOM 0 HG SER A 51 -40.153 -9.011 -0.294 1.00 0.00 H new ATOM 857 N LYS A 52 -43.594 -7.372 -0.480 1.00 0.00 N ATOM 858 CA LYS A 52 -44.719 -7.530 0.475 1.00 0.00 C ATOM 859 C LYS A 52 -44.231 -8.110 1.797 1.00 0.00 C ATOM 860 O LYS A 52 -45.013 -8.581 2.599 1.00 0.00 O ATOM 861 CB LYS A 52 -45.763 -8.489 -0.133 1.00 0.00 C ATOM 862 CG LYS A 52 -45.218 -9.093 -1.429 1.00 0.00 C ATOM 863 CD LYS A 52 -46.241 -10.086 -1.983 1.00 0.00 C ATOM 864 CE LYS A 52 -45.723 -10.657 -3.305 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.759 -11.523 -3.938 1.00 0.00 N ATOM 0 H LYS A 52 -43.575 -8.038 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 52 -45.158 -6.550 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.000 -9.281 0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -46.691 -7.952 -0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.023 -8.307 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -44.269 -9.595 -1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.410 -10.890 -1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.200 -9.591 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.457 -9.844 -3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -44.815 -11.234 -3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.393 -11.903 -4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -46.993 -12.309 -3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -47.615 -10.962 -4.124 1.00 0.00 H new ATOM 879 N ALA A 53 -42.942 -8.063 2.004 1.00 0.00 N ATOM 880 CA ALA A 53 -42.389 -8.607 3.268 1.00 0.00 C ATOM 881 C ALA A 53 -43.092 -7.991 4.473 1.00 0.00 C ATOM 882 O ALA A 53 -43.772 -8.675 5.213 1.00 0.00 O ATOM 883 CB ALA A 53 -40.896 -8.257 3.335 1.00 0.00 C ATOM 0 H ALA A 53 -42.257 -7.674 1.356 1.00 0.00 H new ATOM 0 HA ALA A 53 -42.539 -9.686 3.288 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -40.471 -8.649 4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -40.380 -8.699 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -40.775 -7.174 3.311 1.00 0.00 H new ATOM 889 N HIS A 54 -42.917 -6.709 4.650 1.00 0.00 N ATOM 890 CA HIS A 54 -43.566 -6.039 5.795 1.00 0.00 C ATOM 891 C HIS A 54 -43.505 -4.525 5.656 1.00 0.00 C ATOM 892 O HIS A 54 -42.514 -3.906 5.990 1.00 0.00 O ATOM 893 CB HIS A 54 -42.823 -6.446 7.065 1.00 0.00 C ATOM 894 CG HIS A 54 -41.323 -6.520 6.781 1.00 0.00 C ATOM 895 ND1 HIS A 54 -40.694 -7.585 6.464 1.00 0.00 N ATOM 896 CD2 HIS A 54 -40.347 -5.529 6.850 1.00 0.00 C ATOM 897 CE1 HIS A 54 -39.445 -7.358 6.337 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.174 -6.100 6.563 1.00 0.00 N ATOM 0 H HIS A 54 -42.354 -6.106 4.050 1.00 0.00 H new ATOM 0 HA HIS A 54 -44.614 -6.337 5.833 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.018 -5.725 7.859 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -43.185 -7.412 7.416 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -41.132 -8.496 6.330 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -40.509 -4.489 7.091 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -38.710 -8.106 6.077 1.00 0.00 H new ATOM 906 N SER A 55 -44.569 -3.955 5.167 1.00 0.00 N ATOM 907 CA SER A 55 -44.593 -2.482 4.997 1.00 0.00 C ATOM 908 C SER A 55 -46.004 -1.937 5.203 1.00 0.00 C ATOM 909 O SER A 55 -46.433 -1.727 6.320 1.00 0.00 O ATOM 910 CB SER A 55 -44.137 -2.151 3.570 1.00 0.00 C ATOM 911 OG SER A 55 -44.876 -3.045 2.753 1.00 0.00 O ATOM 0 H SER A 55 -45.417 -4.444 4.880 1.00 0.00 H new ATOM 0 HA SER A 55 -43.931 -2.027 5.734 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.347 -1.112 3.315 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.063 -2.297 3.451 1.00 0.00 H new ATOM 0 HG SER A 55 -44.643 -2.898 1.813 1.00 0.00 H new ATOM 917 N LYS A 56 -46.700 -1.717 4.120 1.00 0.00 N ATOM 918 CA LYS A 56 -48.081 -1.188 4.239 1.00 0.00 C ATOM 919 C LYS A 56 -49.093 -2.324 4.321 1.00 0.00 C ATOM 920 O LYS A 56 -49.168 -3.022 5.313 1.00 0.00 O ATOM 921 CB LYS A 56 -48.388 -0.345 2.991 1.00 0.00 C ATOM 922 CG LYS A 56 -47.438 0.853 2.944 1.00 0.00 C ATOM 923 CD LYS A 56 -47.953 1.861 1.914 1.00 0.00 C ATOM 924 CE LYS A 56 -48.669 3.001 2.641 1.00 0.00 C ATOM 925 NZ LYS A 56 -47.728 3.714 3.550 1.00 0.00 N ATOM 0 H LYS A 56 -46.372 -1.880 3.168 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.153 -0.589 5.147 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.273 -0.950 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.423 -0.003 3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.373 1.320 3.927 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -46.433 0.525 2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.124 2.253 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -48.635 1.372 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.082 3.701 1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -49.507 2.605 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.974 4.724 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.796 3.311 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -46.756 3.606 3.197 1.00 0.00 H new ATOM 939 N LYS A 57 -49.853 -2.491 3.274 1.00 0.00 N ATOM 940 CA LYS A 57 -50.861 -3.572 3.271 1.00 0.00 C ATOM 941 C LYS A 57 -50.196 -4.938 3.417 1.00 0.00 C ATOM 942 O LYS A 57 -50.911 -5.910 3.237 1.00 0.00 O ATOM 943 CB LYS A 57 -51.615 -3.528 1.933 1.00 0.00 C ATOM 944 CG LYS A 57 -52.403 -2.220 1.846 1.00 0.00 C ATOM 945 CD LYS A 57 -53.403 -2.311 0.691 1.00 0.00 C ATOM 946 CE LYS A 57 -52.644 -2.567 -0.613 1.00 0.00 C ATOM 947 NZ LYS A 57 -53.394 -2.003 -1.770 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.011 -4.934 3.702 1.00 0.00 O ATOM 0 H LYS A 57 -49.815 -1.925 2.426 1.00 0.00 H new ATOM 0 HA LYS A 57 -51.541 -3.426 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -50.912 -3.600 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -52.290 -4.380 1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -52.928 -2.035 2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -51.724 -1.382 1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -54.116 -3.115 0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -53.976 -1.387 0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -51.653 -2.116 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -52.499 -3.638 -0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -52.866 -2.185 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -54.330 -2.453 -1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -53.510 -0.977 -1.642 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.618 -4.188 -3.177 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -37.372 -5.254 6.504 1.00 0.00 ZN