USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 176:sc=-0.00307 (180deg=-0.039) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.58! K(o=-7.2!,f=-4.6) USER MOD Set 2.2: A 38 SER OG : rot -151:sc= -2.66! USER MOD Single : A 1 LYS N :NH3+ -178:sc= -1.55 (180deg=-1.59) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00238 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 25 THR OG1 : rot -115:sc= -0.107 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.62! C(o=-1.6!,f=-0.33!) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.0306 (180deg=-0.426) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -162:sc= -2.99! (180deg=-4.23!) USER MOD Single : A 44 ASN : amide:sc= -0.0108 K(o=-0.011,f=-1.5!) USER MOD Single : A 46 THR OG1 : rot 79:sc= 0.577 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -155:sc= -1.28 (180deg=-2.07!) USER MOD Single : A 51 SER OG : rot 180:sc= 0.226 USER MOD Single : A 52 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.356) USER MOD Single : A 55 SER OG : rot -95:sc= -0.0272 USER MOD Single : A 56 LYS NZ :NH3+ -111:sc= -0.802 (180deg=-2.44!) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= -0.12 (180deg=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.437 -2.913 -11.651 1.00 0.00 N ATOM 2 CA LYS A 1 -9.809 -3.972 -10.682 1.00 0.00 C ATOM 3 C LYS A 1 -10.798 -3.422 -9.659 1.00 0.00 C ATOM 4 O LYS A 1 -10.785 -3.811 -8.508 1.00 0.00 O ATOM 5 CB LYS A 1 -8.558 -4.466 -9.936 1.00 0.00 C ATOM 6 CG LYS A 1 -7.513 -4.933 -10.956 1.00 0.00 C ATOM 7 CD LYS A 1 -6.543 -3.785 -11.264 1.00 0.00 C ATOM 8 CE LYS A 1 -5.408 -3.796 -10.236 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.568 -2.573 -10.376 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.790 -3.306 -12.364 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.293 -2.556 -12.121 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.967 -2.133 -11.149 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.264 -4.796 -11.231 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.149 -3.666 -9.319 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.820 -5.284 -9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.965 -5.790 -10.564 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.005 -5.262 -11.871 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.139 -3.894 -12.271 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.069 -2.831 -11.233 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.822 -3.847 -9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.793 -4.685 -10.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.803 -2.595 -9.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.159 -2.540 -11.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.156 -1.729 -10.222 1.00 0.00 H new ATOM 25 N TYR A 2 -11.639 -2.524 -10.098 1.00 0.00 N ATOM 26 CA TYR A 2 -12.636 -1.938 -9.163 1.00 0.00 C ATOM 27 C TYR A 2 -13.958 -2.693 -9.231 1.00 0.00 C ATOM 28 O TYR A 2 -15.016 -2.096 -9.303 1.00 0.00 O ATOM 29 CB TYR A 2 -12.882 -0.485 -9.576 1.00 0.00 C ATOM 30 CG TYR A 2 -11.566 0.288 -9.520 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.070 0.742 -8.315 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.856 0.547 -10.674 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.883 1.445 -8.266 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.669 1.248 -10.626 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.174 1.704 -9.422 1.00 0.00 C ATOM 36 OH TYR A 2 -7.988 2.407 -9.373 1.00 0.00 O ATOM 0 H TYR A 2 -11.677 -2.175 -11.056 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.250 -2.003 -8.146 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.296 -0.447 -10.583 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.615 -0.026 -8.912 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.615 0.546 -7.403 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.233 0.198 -11.624 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.506 1.795 -7.316 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.123 1.441 -11.538 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.623 2.497 -10.278 1.00 0.00 H new ATOM 46 N ILE A 3 -13.866 -3.995 -9.211 1.00 0.00 N ATOM 47 CA ILE A 3 -15.095 -4.829 -9.272 1.00 0.00 C ATOM 48 C ILE A 3 -15.407 -5.413 -7.893 1.00 0.00 C ATOM 49 O ILE A 3 -14.828 -6.409 -7.506 1.00 0.00 O ATOM 50 CB ILE A 3 -14.830 -5.987 -10.239 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.229 -5.460 -11.537 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.166 -6.670 -10.561 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.969 -6.637 -12.482 1.00 0.00 C ATOM 0 H ILE A 3 -12.991 -4.516 -9.155 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.936 -4.219 -9.601 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.135 -6.690 -9.779 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.908 -4.746 -12.003 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.299 -4.929 -11.333 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.995 -7.498 -11.249 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.612 -7.049 -9.641 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.842 -5.949 -11.021 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.539 -6.268 -13.413 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.275 -7.334 -12.013 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.908 -7.148 -12.694 1.00 0.00 H new ATOM 65 N CYS A 4 -16.313 -4.797 -7.165 1.00 0.00 N ATOM 66 CA CYS A 4 -16.628 -5.350 -5.821 1.00 0.00 C ATOM 67 C CYS A 4 -16.892 -6.845 -5.906 1.00 0.00 C ATOM 68 O CYS A 4 -17.853 -7.278 -6.510 1.00 0.00 O ATOM 69 CB CYS A 4 -17.877 -4.676 -5.239 1.00 0.00 C ATOM 70 SG CYS A 4 -18.640 -5.508 -3.827 1.00 0.00 S ATOM 0 H CYS A 4 -16.830 -3.961 -7.438 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.768 -5.160 -5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.612 -3.662 -4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.621 -4.590 -6.031 1.00 0.00 H new ATOM 75 N GLU A 5 -16.034 -7.600 -5.291 1.00 0.00 N ATOM 76 CA GLU A 5 -16.199 -9.073 -5.313 1.00 0.00 C ATOM 77 C GLU A 5 -17.547 -9.505 -4.735 1.00 0.00 C ATOM 78 O GLU A 5 -18.026 -10.583 -5.028 1.00 0.00 O ATOM 79 CB GLU A 5 -15.080 -9.692 -4.465 1.00 0.00 C ATOM 80 CG GLU A 5 -13.726 -9.281 -5.047 1.00 0.00 C ATOM 81 CD GLU A 5 -12.680 -10.340 -4.693 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.934 -11.052 -3.736 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.687 -10.377 -5.400 1.00 0.00 O ATOM 0 H GLU A 5 -15.224 -7.260 -4.773 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.154 -9.410 -6.349 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.162 -9.357 -3.431 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.172 -10.778 -4.456 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.800 -9.174 -6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.426 -8.311 -4.651 1.00 0.00 H new ATOM 90 N GLU A 6 -18.138 -8.666 -3.927 1.00 0.00 N ATOM 91 CA GLU A 6 -19.441 -9.033 -3.338 1.00 0.00 C ATOM 92 C GLU A 6 -20.583 -8.751 -4.312 1.00 0.00 C ATOM 93 O GLU A 6 -21.236 -9.660 -4.785 1.00 0.00 O ATOM 94 CB GLU A 6 -19.647 -8.201 -2.067 1.00 0.00 C ATOM 95 CG GLU A 6 -20.617 -8.935 -1.138 1.00 0.00 C ATOM 96 CD GLU A 6 -19.896 -10.114 -0.480 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.080 -9.834 0.384 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.201 -11.226 -0.876 1.00 0.00 O ATOM 0 H GLU A 6 -17.773 -7.753 -3.656 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.442 -10.099 -3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.693 -8.041 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.042 -7.218 -2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.994 -8.253 -0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.479 -9.291 -1.702 1.00 0.00 H new ATOM 105 N CYS A 7 -20.804 -7.497 -4.593 1.00 0.00 N ATOM 106 CA CYS A 7 -21.899 -7.145 -5.532 1.00 0.00 C ATOM 107 C CYS A 7 -21.445 -7.299 -6.974 1.00 0.00 C ATOM 108 O CYS A 7 -22.068 -7.993 -7.755 1.00 0.00 O ATOM 109 CB CYS A 7 -22.282 -5.676 -5.323 1.00 0.00 C ATOM 110 SG CYS A 7 -22.415 -5.080 -3.641 1.00 0.00 S ATOM 0 H CYS A 7 -20.278 -6.709 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.741 -7.809 -5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.545 -5.061 -5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.240 -5.506 -5.815 1.00 0.00 H new ATOM 115 N GLY A 8 -20.359 -6.644 -7.293 1.00 0.00 N ATOM 116 CA GLY A 8 -19.820 -6.717 -8.678 1.00 0.00 C ATOM 117 C GLY A 8 -19.857 -5.326 -9.317 1.00 0.00 C ATOM 118 O GLY A 8 -19.723 -5.186 -10.516 1.00 0.00 O ATOM 0 H GLY A 8 -19.823 -6.061 -6.650 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.797 -7.094 -8.662 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.408 -7.417 -9.272 1.00 0.00 H new ATOM 122 N ILE A 9 -20.043 -4.321 -8.495 1.00 0.00 N ATOM 123 CA ILE A 9 -20.093 -2.943 -9.030 1.00 0.00 C ATOM 124 C ILE A 9 -18.813 -2.608 -9.790 1.00 0.00 C ATOM 125 O ILE A 9 -17.724 -2.764 -9.275 1.00 0.00 O ATOM 126 CB ILE A 9 -20.272 -1.960 -7.855 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.851 -0.649 -8.369 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.903 -1.661 -7.209 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.379 -0.735 -8.352 1.00 0.00 C ATOM 0 H ILE A 9 -20.161 -4.404 -7.485 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.931 -2.860 -9.722 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.942 -2.409 -7.122 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.514 0.180 -7.747 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.497 -0.453 -9.381 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.036 -0.966 -6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.465 -2.588 -6.839 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.240 -1.217 -7.951 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.800 0.201 -8.719 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.704 -1.555 -8.992 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.722 -0.912 -7.333 1.00 0.00 H new ATOM 141 N ARG A 10 -18.970 -2.161 -11.009 1.00 0.00 N ATOM 142 CA ARG A 10 -17.778 -1.810 -11.822 1.00 0.00 C ATOM 143 C ARG A 10 -17.576 -0.301 -11.866 1.00 0.00 C ATOM 144 O ARG A 10 -18.224 0.389 -12.629 1.00 0.00 O ATOM 145 CB ARG A 10 -18.014 -2.319 -13.252 1.00 0.00 C ATOM 146 CG ARG A 10 -16.744 -2.112 -14.086 1.00 0.00 C ATOM 147 CD ARG A 10 -16.545 -3.320 -15.004 1.00 0.00 C ATOM 148 NE ARG A 10 -16.389 -4.547 -14.175 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.375 -5.714 -14.760 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.463 -5.958 -15.661 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.273 -6.598 -14.422 1.00 0.00 N ATOM 0 H ARG A 10 -19.869 -2.026 -11.471 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.892 -2.265 -11.379 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.281 -3.376 -13.234 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.850 -1.787 -13.705 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.827 -1.200 -14.677 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.880 -1.990 -13.432 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.398 -3.426 -15.675 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.664 -3.175 -15.629 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.294 -4.477 -13.162 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.776 -5.242 -15.898 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.437 -6.864 -16.128 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.970 -6.372 -13.712 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.279 -7.515 -14.868 1.00 0.00 H new HETATM 165 N ABA A 11 -16.678 0.181 -11.041 1.00 0.00 N HETATM 166 CA ABA A 11 -16.407 1.646 -11.010 1.00 0.00 C HETATM 167 C ABA A 11 -14.979 1.930 -11.445 1.00 0.00 C HETATM 168 O ABA A 11 -14.048 1.751 -10.688 1.00 0.00 O HETATM 169 CB ABA A 11 -16.586 2.143 -9.575 1.00 0.00 C HETATM 170 CG ABA A 11 -18.007 1.830 -9.099 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.173 0.753 -9.133 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.726 2.329 -9.748 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.134 2.184 -8.076 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.403 3.216 -9.525 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.858 1.665 -8.920 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.095 2.152 -11.688 1.00 0.00 H new ATOM 178 N LYS A 12 -14.836 2.377 -12.655 1.00 0.00 N ATOM 179 CA LYS A 12 -13.485 2.680 -13.169 1.00 0.00 C ATOM 180 C LYS A 12 -12.791 3.788 -12.368 1.00 0.00 C ATOM 181 O LYS A 12 -11.765 4.287 -12.789 1.00 0.00 O ATOM 182 CB LYS A 12 -13.625 3.140 -14.625 1.00 0.00 C ATOM 183 CG LYS A 12 -14.237 1.996 -15.454 1.00 0.00 C ATOM 184 CD LYS A 12 -15.493 2.488 -16.193 1.00 0.00 C ATOM 185 CE LYS A 12 -15.071 3.402 -17.349 1.00 0.00 C ATOM 186 NZ LYS A 12 -16.270 3.937 -18.056 1.00 0.00 N ATOM 0 H LYS A 12 -15.600 2.545 -13.310 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.876 1.780 -13.082 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.257 4.026 -14.681 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.651 3.418 -15.028 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.505 1.626 -16.172 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.494 1.161 -14.802 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -16.062 1.639 -16.573 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -16.146 3.027 -15.507 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.469 4.226 -16.967 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.446 2.848 -18.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.966 4.554 -18.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.830 3.147 -18.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.851 4.483 -17.389 1.00 0.00 H new ATOM 200 N LYS A 13 -13.359 4.159 -11.235 1.00 0.00 N ATOM 201 CA LYS A 13 -12.724 5.235 -10.414 1.00 0.00 C ATOM 202 C LYS A 13 -12.624 4.818 -8.920 1.00 0.00 C ATOM 203 O LYS A 13 -13.530 4.198 -8.402 1.00 0.00 O ATOM 204 CB LYS A 13 -13.612 6.486 -10.509 1.00 0.00 C ATOM 205 CG LYS A 13 -13.687 6.939 -11.968 1.00 0.00 C ATOM 206 CD LYS A 13 -14.369 8.306 -12.036 1.00 0.00 C ATOM 207 CE LYS A 13 -14.704 8.628 -13.494 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.096 8.205 -13.813 1.00 0.00 N ATOM 0 H LYS A 13 -14.220 3.767 -10.854 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.718 5.422 -10.790 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.611 6.267 -10.132 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.205 7.284 -9.888 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.686 6.997 -12.395 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.244 6.212 -12.559 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.277 8.303 -11.434 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.715 9.073 -11.622 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.593 9.698 -13.672 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.002 8.120 -14.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.308 8.430 -14.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.191 7.180 -13.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.762 8.709 -13.194 1.00 0.00 H new ATOM 222 N PRO A 14 -11.515 5.173 -8.242 1.00 0.00 N ATOM 223 CA PRO A 14 -11.345 4.819 -6.824 1.00 0.00 C ATOM 224 C PRO A 14 -12.407 5.472 -5.946 1.00 0.00 C ATOM 225 O PRO A 14 -13.188 4.797 -5.323 1.00 0.00 O ATOM 226 CB PRO A 14 -9.962 5.377 -6.435 1.00 0.00 C ATOM 227 CG PRO A 14 -9.424 6.176 -7.653 1.00 0.00 C ATOM 228 CD PRO A 14 -10.378 5.919 -8.826 1.00 0.00 C ATOM 0 HA PRO A 14 -11.434 3.742 -6.682 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.040 6.020 -5.558 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.280 4.567 -6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.376 7.240 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.412 5.858 -7.904 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.710 6.854 -9.276 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.890 5.342 -9.612 1.00 0.00 H new ATOM 236 N SER A 15 -12.406 6.781 -5.910 1.00 0.00 N ATOM 237 CA SER A 15 -13.413 7.494 -5.073 1.00 0.00 C ATOM 238 C SER A 15 -14.772 6.805 -5.140 1.00 0.00 C ATOM 239 O SER A 15 -15.484 6.732 -4.156 1.00 0.00 O ATOM 240 CB SER A 15 -13.560 8.928 -5.601 1.00 0.00 C ATOM 241 OG SER A 15 -13.672 8.771 -7.007 1.00 0.00 O ATOM 0 H SER A 15 -11.757 7.380 -6.420 1.00 0.00 H new ATOM 0 HA SER A 15 -13.073 7.489 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.440 9.418 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.698 9.540 -5.336 1.00 0.00 H new ATOM 0 HG SER A 15 -13.772 9.651 -7.427 1.00 0.00 H new ATOM 247 N MET A 16 -15.104 6.301 -6.296 1.00 0.00 N ATOM 248 CA MET A 16 -16.407 5.617 -6.435 1.00 0.00 C ATOM 249 C MET A 16 -16.365 4.256 -5.749 1.00 0.00 C ATOM 250 O MET A 16 -17.132 3.994 -4.844 1.00 0.00 O ATOM 251 CB MET A 16 -16.698 5.427 -7.924 1.00 0.00 C ATOM 252 CG MET A 16 -17.221 6.742 -8.502 1.00 0.00 C ATOM 253 SD MET A 16 -18.931 7.194 -8.120 1.00 0.00 S ATOM 254 CE MET A 16 -18.888 8.864 -8.815 1.00 0.00 C ATOM 0 H MET A 16 -14.532 6.335 -7.140 1.00 0.00 H new ATOM 0 HA MET A 16 -17.187 6.219 -5.968 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.793 5.119 -8.448 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.433 4.635 -8.066 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.573 7.546 -8.152 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.118 6.699 -9.586 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.861 9.337 -8.686 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.127 9.452 -8.302 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.649 8.810 -9.877 1.00 0.00 H new ATOM 264 N LEU A 17 -15.468 3.405 -6.189 1.00 0.00 N ATOM 265 CA LEU A 17 -15.381 2.068 -5.556 1.00 0.00 C ATOM 266 C LEU A 17 -15.078 2.260 -4.079 1.00 0.00 C ATOM 267 O LEU A 17 -15.788 1.781 -3.221 1.00 0.00 O ATOM 268 CB LEU A 17 -14.223 1.293 -6.221 1.00 0.00 C ATOM 269 CG LEU A 17 -14.355 -0.241 -5.986 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.471 -0.549 -4.486 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.587 -0.805 -6.725 1.00 0.00 C ATOM 0 H LEU A 17 -14.807 3.581 -6.946 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.314 1.517 -5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.213 1.499 -7.291 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.272 1.643 -5.820 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.458 -0.717 -6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.562 -1.626 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.581 -0.188 -3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.352 -0.052 -4.080 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.659 -1.878 -6.546 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.488 -0.315 -6.357 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.485 -0.621 -7.795 1.00 0.00 H new ATOM 283 N LYS A 18 -14.019 2.974 -3.825 1.00 0.00 N ATOM 284 CA LYS A 18 -13.611 3.242 -2.425 1.00 0.00 C ATOM 285 C LYS A 18 -14.831 3.456 -1.530 1.00 0.00 C ATOM 286 O LYS A 18 -14.985 2.810 -0.515 1.00 0.00 O ATOM 287 CB LYS A 18 -12.765 4.526 -2.424 1.00 0.00 C ATOM 288 CG LYS A 18 -12.058 4.665 -1.077 1.00 0.00 C ATOM 289 CD LYS A 18 -10.664 4.029 -1.172 1.00 0.00 C ATOM 290 CE LYS A 18 -9.739 4.920 -2.018 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.582 5.388 -1.202 1.00 0.00 N ATOM 0 H LYS A 18 -13.415 3.386 -4.536 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.050 2.390 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.032 4.493 -3.230 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.400 5.393 -2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.973 5.717 -0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.641 4.178 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.245 3.899 -0.174 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.737 3.037 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.380 4.364 -2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.296 5.777 -2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.966 5.989 -1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.929 5.936 -0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.043 4.567 -0.861 1.00 0.00 H new ATOM 305 N LYS A 19 -15.681 4.358 -1.920 1.00 0.00 N ATOM 306 CA LYS A 19 -16.880 4.611 -1.101 1.00 0.00 C ATOM 307 C LYS A 19 -17.813 3.399 -1.122 1.00 0.00 C ATOM 308 O LYS A 19 -18.379 3.026 -0.109 1.00 0.00 O ATOM 309 CB LYS A 19 -17.628 5.819 -1.696 1.00 0.00 C ATOM 310 CG LYS A 19 -17.360 7.067 -0.844 1.00 0.00 C ATOM 311 CD LYS A 19 -15.891 7.471 -0.986 1.00 0.00 C ATOM 312 CE LYS A 19 -15.603 8.646 -0.049 1.00 0.00 C ATOM 313 NZ LYS A 19 -14.360 9.354 -0.466 1.00 0.00 N ATOM 0 H LYS A 19 -15.595 4.924 -2.764 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.576 4.805 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.302 5.991 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.698 5.614 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.006 7.885 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.594 6.865 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.244 6.628 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.676 7.751 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.444 9.340 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.497 8.285 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.179 10.148 0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.557 8.693 -0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.474 9.715 -1.435 1.00 0.00 H new ATOM 327 N HIS A 20 -17.937 2.790 -2.272 1.00 0.00 N ATOM 328 CA HIS A 20 -18.825 1.608 -2.374 1.00 0.00 C ATOM 329 C HIS A 20 -18.400 0.512 -1.410 1.00 0.00 C ATOM 330 O HIS A 20 -19.223 -0.055 -0.720 1.00 0.00 O ATOM 331 CB HIS A 20 -18.745 1.045 -3.803 1.00 0.00 C ATOM 332 CG HIS A 20 -19.528 -0.254 -3.877 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.628 -0.429 -4.502 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.240 -1.468 -3.292 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.047 -1.628 -4.355 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.217 -2.317 -3.605 1.00 0.00 N ATOM 0 H HIS A 20 -17.464 3.061 -3.134 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.839 1.923 -2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.148 1.767 -4.513 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.705 0.872 -4.080 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.107 0.290 -5.044 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.374 -1.692 -2.686 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.956 -2.020 -4.787 1.00 0.00 H new ATOM 344 N ILE A 21 -17.124 0.223 -1.369 1.00 0.00 N ATOM 345 CA ILE A 21 -16.677 -0.845 -0.442 1.00 0.00 C ATOM 346 C ILE A 21 -16.952 -0.464 1.010 1.00 0.00 C ATOM 347 O ILE A 21 -17.190 -1.321 1.839 1.00 0.00 O ATOM 348 CB ILE A 21 -15.171 -1.126 -0.637 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.888 -2.592 -0.316 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.345 -0.269 0.341 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.116 -3.450 -1.564 1.00 0.00 C ATOM 0 H ILE A 21 -16.394 0.670 -1.923 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.243 -1.748 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.902 -0.891 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.861 -2.706 0.032 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.538 -2.929 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.284 -0.473 0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.540 0.787 0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.626 -0.514 1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.913 -4.495 -1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.150 -3.347 -1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.448 -3.120 -2.359 1.00 0.00 H new ATOM 363 N ARG A 22 -16.920 0.813 1.301 1.00 0.00 N ATOM 364 CA ARG A 22 -17.184 1.232 2.702 1.00 0.00 C ATOM 365 C ARG A 22 -18.633 0.964 3.075 1.00 0.00 C ATOM 366 O ARG A 22 -18.943 0.744 4.218 1.00 0.00 O ATOM 367 CB ARG A 22 -16.920 2.744 2.833 1.00 0.00 C ATOM 368 CG ARG A 22 -15.409 3.013 2.840 1.00 0.00 C ATOM 369 CD ARG A 22 -15.155 4.437 3.353 1.00 0.00 C ATOM 370 NE ARG A 22 -16.406 5.237 3.214 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.793 6.000 4.201 1.00 0.00 C ATOM 372 NH1 ARG A 22 -16.256 7.183 4.333 1.00 0.00 N ATOM 373 NH2 ARG A 22 -17.703 5.555 5.024 1.00 0.00 N ATOM 0 H ARG A 22 -16.726 1.566 0.641 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.530 0.666 3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.389 3.277 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.370 3.122 3.751 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.901 2.288 3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.002 2.897 1.836 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.840 4.410 4.396 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.347 4.902 2.788 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.955 5.189 2.356 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.546 7.498 3.671 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.546 7.792 5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.100 4.625 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.017 6.137 5.800 1.00 0.00 H new ATOM 387 N THR A 23 -19.499 0.987 2.104 1.00 0.00 N ATOM 388 CA THR A 23 -20.930 0.732 2.415 1.00 0.00 C ATOM 389 C THR A 23 -21.129 -0.664 3.017 1.00 0.00 C ATOM 390 O THR A 23 -22.063 -0.889 3.760 1.00 0.00 O ATOM 391 CB THR A 23 -21.739 0.832 1.110 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.192 1.938 0.419 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.211 1.232 1.371 1.00 0.00 C ATOM 0 H THR A 23 -19.284 1.168 1.124 1.00 0.00 H new ATOM 0 HA THR A 23 -21.266 1.470 3.143 1.00 0.00 H new ATOM 0 HB THR A 23 -21.701 -0.126 0.591 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.665 2.059 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.746 1.291 0.423 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.684 0.485 2.008 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.242 2.203 1.866 1.00 0.00 H new ATOM 401 N HIS A 24 -20.248 -1.579 2.688 1.00 0.00 N ATOM 402 CA HIS A 24 -20.390 -2.958 3.244 1.00 0.00 C ATOM 403 C HIS A 24 -19.968 -2.994 4.707 1.00 0.00 C ATOM 404 O HIS A 24 -19.666 -4.043 5.241 1.00 0.00 O ATOM 405 CB HIS A 24 -19.479 -3.914 2.455 1.00 0.00 C ATOM 406 CG HIS A 24 -20.099 -4.208 1.090 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.220 -4.798 0.888 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.613 -3.916 -0.170 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.463 -4.890 -0.369 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.495 -4.354 -1.061 1.00 0.00 N ATOM 0 H HIS A 24 -19.450 -1.433 2.069 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.434 -3.259 3.162 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.492 -3.469 2.328 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.342 -4.842 3.010 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.834 -5.146 1.625 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.680 -3.419 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.345 -5.347 -0.794 1.00 0.00 H new ATOM 418 N THR A 25 -19.956 -1.846 5.329 1.00 0.00 N ATOM 419 CA THR A 25 -19.559 -1.787 6.748 1.00 0.00 C ATOM 420 C THR A 25 -20.791 -1.740 7.634 1.00 0.00 C ATOM 421 O THR A 25 -21.466 -2.731 7.829 1.00 0.00 O ATOM 422 CB THR A 25 -18.757 -0.498 6.948 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.573 0.526 6.431 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.505 -0.486 6.058 1.00 0.00 C ATOM 0 H THR A 25 -20.205 -0.951 4.908 1.00 0.00 H new ATOM 0 HA THR A 25 -18.971 -2.666 7.010 1.00 0.00 H new ATOM 0 HB THR A 25 -18.476 -0.394 7.996 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.140 0.925 5.647 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.953 0.440 6.219 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.870 -1.335 6.311 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.802 -0.554 5.011 1.00 0.00 H new ATOM 432 N ASP A 26 -21.060 -0.581 8.145 1.00 0.00 N ATOM 433 CA ASP A 26 -22.236 -0.412 9.020 1.00 0.00 C ATOM 434 C ASP A 26 -22.614 1.050 9.050 1.00 0.00 C ATOM 435 O ASP A 26 -23.134 1.552 10.028 1.00 0.00 O ATOM 436 CB ASP A 26 -21.868 -0.870 10.440 1.00 0.00 C ATOM 437 CG ASP A 26 -21.529 -2.361 10.419 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.475 -3.132 10.423 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.343 -2.647 10.399 1.00 0.00 O ATOM 0 H ASP A 26 -20.509 0.264 7.992 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.072 -1.003 8.647 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.018 -0.297 10.810 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.698 -0.684 11.121 1.00 0.00 H new ATOM 444 N VAL A 27 -22.336 1.703 7.958 1.00 0.00 N ATOM 445 CA VAL A 27 -22.652 3.146 7.853 1.00 0.00 C ATOM 446 C VAL A 27 -23.909 3.395 7.017 1.00 0.00 C ATOM 447 O VAL A 27 -23.952 4.298 6.210 1.00 0.00 O ATOM 448 CB VAL A 27 -21.448 3.826 7.185 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.222 3.218 5.794 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.709 5.333 7.063 1.00 0.00 C ATOM 0 H VAL A 27 -21.901 1.294 7.131 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.844 3.549 8.847 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.557 3.668 7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.367 3.701 5.320 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.027 2.150 5.891 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.111 3.371 5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.853 5.813 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.600 5.500 6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.859 5.758 8.056 1.00 0.00 H new ATOM 460 N ARG A 28 -24.914 2.593 7.248 1.00 0.00 N ATOM 461 CA ARG A 28 -26.190 2.747 6.491 1.00 0.00 C ATOM 462 C ARG A 28 -27.359 3.054 7.453 1.00 0.00 C ATOM 463 O ARG A 28 -28.076 2.158 7.848 1.00 0.00 O ATOM 464 CB ARG A 28 -26.489 1.411 5.794 1.00 0.00 C ATOM 465 CG ARG A 28 -25.499 1.198 4.648 1.00 0.00 C ATOM 466 CD ARG A 28 -25.284 -0.304 4.443 1.00 0.00 C ATOM 467 NE ARG A 28 -24.671 -0.880 5.672 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.453 -2.166 5.735 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.357 -2.982 5.265 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.341 -2.593 6.266 1.00 0.00 N ATOM 0 H ARG A 28 -24.906 1.835 7.931 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.089 3.564 5.777 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.415 0.592 6.509 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.510 1.409 5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.880 1.651 3.733 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.551 1.686 4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.234 -0.795 4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.637 -0.477 3.583 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.424 -0.276 6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.216 -2.612 4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.205 -3.990 5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.658 -1.926 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -23.155 -3.594 6.323 1.00 0.00 H new ATOM 484 N PRO A 29 -27.530 4.324 7.822 1.00 0.00 N ATOM 485 CA PRO A 29 -28.612 4.714 8.736 1.00 0.00 C ATOM 486 C PRO A 29 -29.997 4.538 8.107 1.00 0.00 C ATOM 487 O PRO A 29 -30.986 4.442 8.808 1.00 0.00 O ATOM 488 CB PRO A 29 -28.369 6.209 9.024 1.00 0.00 C ATOM 489 CG PRO A 29 -27.133 6.652 8.189 1.00 0.00 C ATOM 490 CD PRO A 29 -26.665 5.434 7.379 1.00 0.00 C ATOM 0 HA PRO A 29 -28.601 4.091 9.630 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -29.245 6.799 8.754 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.191 6.371 10.087 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.394 7.477 7.526 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.336 7.008 8.842 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.766 5.610 6.308 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.614 5.215 7.568 1.00 0.00 H new ATOM 498 N TYR A 30 -30.049 4.501 6.805 1.00 0.00 N ATOM 499 CA TYR A 30 -31.369 4.333 6.136 1.00 0.00 C ATOM 500 C TYR A 30 -31.811 2.871 6.149 1.00 0.00 C ATOM 501 O TYR A 30 -31.501 2.124 5.247 1.00 0.00 O ATOM 502 CB TYR A 30 -31.237 4.793 4.677 1.00 0.00 C ATOM 503 CG TYR A 30 -30.951 6.296 4.639 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.926 7.204 5.001 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.717 6.765 4.234 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.669 8.560 4.960 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.463 8.120 4.192 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.436 9.028 4.555 1.00 0.00 C ATOM 509 OH TYR A 30 -30.180 10.384 4.512 1.00 0.00 O ATOM 0 H TYR A 30 -29.246 4.579 6.181 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.111 4.925 6.671 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.433 4.247 4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.154 4.573 4.131 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.896 6.851 5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.945 6.066 3.948 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.440 9.260 5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.494 8.473 3.872 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.261 10.534 4.205 1.00 0.00 H new ATOM 519 N HIS A 31 -32.536 2.496 7.174 1.00 0.00 N ATOM 520 CA HIS A 31 -33.015 1.085 7.271 1.00 0.00 C ATOM 521 C HIS A 31 -34.489 0.981 6.894 1.00 0.00 C ATOM 522 O HIS A 31 -35.301 1.754 7.365 1.00 0.00 O ATOM 523 CB HIS A 31 -32.866 0.624 8.732 1.00 0.00 C ATOM 524 CG HIS A 31 -31.417 0.214 9.002 1.00 0.00 C ATOM 525 ND1 HIS A 31 -31.043 -0.946 9.297 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.269 0.980 9.004 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.786 -0.992 9.483 1.00 0.00 C ATOM 528 NE2 HIS A 31 -29.207 0.194 9.317 1.00 0.00 N ATOM 0 H HIS A 31 -32.815 3.104 7.944 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.428 0.468 6.590 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.158 1.428 9.408 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.533 -0.215 8.928 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.223 2.038 8.790 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -29.249 -1.892 9.746 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.223 0.447 9.402 1.00 0.00 H new ATOM 536 N CYS A 32 -34.821 0.034 6.050 1.00 0.00 N ATOM 537 CA CYS A 32 -36.244 -0.103 5.659 1.00 0.00 C ATOM 538 C CYS A 32 -37.111 -0.258 6.907 1.00 0.00 C ATOM 539 O CYS A 32 -36.663 -0.774 7.911 1.00 0.00 O ATOM 540 CB CYS A 32 -36.411 -1.363 4.785 1.00 0.00 C ATOM 541 SG CYS A 32 -38.078 -2.070 4.712 1.00 0.00 S ATOM 0 H CYS A 32 -34.177 -0.634 5.626 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.550 0.785 5.106 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.097 -1.120 3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.730 -2.129 5.155 1.00 0.00 H new ATOM 546 N THR A 33 -38.335 0.188 6.828 1.00 0.00 N ATOM 547 CA THR A 33 -39.227 0.066 8.011 1.00 0.00 C ATOM 548 C THR A 33 -39.897 -1.307 8.054 1.00 0.00 C ATOM 549 O THR A 33 -40.890 -1.496 8.728 1.00 0.00 O ATOM 550 CB THR A 33 -40.303 1.149 7.924 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.630 2.312 7.485 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.830 1.511 9.320 1.00 0.00 C ATOM 0 H THR A 33 -38.750 0.626 6.006 1.00 0.00 H new ATOM 0 HA THR A 33 -38.632 0.185 8.916 1.00 0.00 H new ATOM 0 HB THR A 33 -41.118 0.808 7.285 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.270 3.050 7.406 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.594 2.283 9.231 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.261 0.626 9.787 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.009 1.882 9.934 1.00 0.00 H new ATOM 560 N TYR A 34 -39.338 -2.237 7.328 1.00 0.00 N ATOM 561 CA TYR A 34 -39.915 -3.609 7.304 1.00 0.00 C ATOM 562 C TYR A 34 -38.793 -4.643 7.283 1.00 0.00 C ATOM 563 O TYR A 34 -38.613 -5.394 8.221 1.00 0.00 O ATOM 564 CB TYR A 34 -40.763 -3.786 6.028 1.00 0.00 C ATOM 565 CG TYR A 34 -41.842 -2.698 5.945 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.512 -1.399 5.610 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.169 -3.012 6.164 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.493 -0.435 5.492 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.148 -2.045 6.046 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.817 -0.750 5.710 1.00 0.00 C ATOM 571 OH TYR A 34 -44.795 0.215 5.595 1.00 0.00 O ATOM 0 H TYR A 34 -38.507 -2.105 6.751 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.532 -3.748 8.192 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.121 -3.738 5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.230 -4.771 6.028 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.479 -1.136 5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.443 -4.022 6.430 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.220 0.576 5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -45.182 -2.306 6.218 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.671 -0.183 5.782 1.00 0.00 H new ATOM 581 N CYS A 35 -38.060 -4.656 6.203 1.00 0.00 N ATOM 582 CA CYS A 35 -36.937 -5.624 6.077 1.00 0.00 C ATOM 583 C CYS A 35 -35.827 -5.307 7.069 1.00 0.00 C ATOM 584 O CYS A 35 -36.049 -4.658 8.074 1.00 0.00 O ATOM 585 CB CYS A 35 -36.347 -5.499 4.661 1.00 0.00 C ATOM 586 SG CYS A 35 -37.478 -5.567 3.266 1.00 0.00 S ATOM 0 H CYS A 35 -38.192 -4.037 5.403 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.319 -6.626 6.273 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.807 -4.554 4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.612 -6.294 4.534 1.00 0.00 H new ATOM 591 N ASN A 36 -34.646 -5.781 6.758 1.00 0.00 N ATOM 592 CA ASN A 36 -33.481 -5.537 7.642 1.00 0.00 C ATOM 593 C ASN A 36 -32.337 -4.948 6.829 1.00 0.00 C ATOM 594 O ASN A 36 -31.246 -4.753 7.327 1.00 0.00 O ATOM 595 CB ASN A 36 -33.029 -6.881 8.235 1.00 0.00 C ATOM 596 CG ASN A 36 -32.084 -6.620 9.411 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.979 -6.144 9.241 1.00 0.00 O ATOM 598 ND2 ASN A 36 -32.479 -6.919 10.620 1.00 0.00 N ATOM 0 H ASN A 36 -34.445 -6.330 5.922 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.758 -4.842 8.435 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.894 -7.454 8.568 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.526 -7.477 7.474 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.861 -6.753 11.414 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -33.405 -7.319 10.770 1.00 0.00 H new ATOM 605 N PHE A 37 -32.615 -4.675 5.579 1.00 0.00 N ATOM 606 CA PHE A 37 -31.571 -4.097 4.700 1.00 0.00 C ATOM 607 C PHE A 37 -31.417 -2.609 4.963 1.00 0.00 C ATOM 608 O PHE A 37 -32.302 -1.981 5.514 1.00 0.00 O ATOM 609 CB PHE A 37 -32.006 -4.296 3.244 1.00 0.00 C ATOM 610 CG PHE A 37 -30.767 -4.357 2.355 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.017 -5.516 2.274 1.00 0.00 C ATOM 612 CD2 PHE A 37 -30.381 -3.253 1.618 1.00 0.00 C ATOM 613 CE1 PHE A 37 -28.898 -5.568 1.468 1.00 0.00 C ATOM 614 CE2 PHE A 37 -29.261 -3.307 0.813 1.00 0.00 C ATOM 615 CZ PHE A 37 -28.521 -4.465 0.739 1.00 0.00 C ATOM 0 H PHE A 37 -33.521 -4.830 5.136 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.619 -4.590 4.897 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.584 -5.215 3.147 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.654 -3.477 2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.309 -6.385 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.959 -2.343 1.672 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.317 -6.477 1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.965 -2.440 0.241 1.00 0.00 H new ATOM 0 HZ PHE A 37 -27.645 -4.507 0.109 1.00 0.00 H new ATOM 625 N SER A 38 -30.298 -2.064 4.567 1.00 0.00 N ATOM 626 CA SER A 38 -30.083 -0.621 4.791 1.00 0.00 C ATOM 627 C SER A 38 -29.257 -0.012 3.666 1.00 0.00 C ATOM 628 O SER A 38 -28.518 -0.705 2.992 1.00 0.00 O ATOM 629 CB SER A 38 -29.336 -0.451 6.118 1.00 0.00 C ATOM 630 OG SER A 38 -29.522 0.916 6.450 1.00 0.00 O ATOM 0 H SER A 38 -29.535 -2.557 4.103 1.00 0.00 H new ATOM 0 HA SER A 38 -31.047 -0.112 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.740 -1.107 6.889 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.279 -0.695 6.014 1.00 0.00 H new ATOM 0 HG SER A 38 -28.757 1.232 6.975 1.00 0.00 H new ATOM 636 N PHE A 39 -29.404 1.279 3.483 1.00 0.00 N ATOM 637 CA PHE A 39 -28.645 1.970 2.408 1.00 0.00 C ATOM 638 C PHE A 39 -27.861 3.161 2.958 1.00 0.00 C ATOM 639 O PHE A 39 -28.169 3.682 4.011 1.00 0.00 O ATOM 640 CB PHE A 39 -29.665 2.480 1.390 1.00 0.00 C ATOM 641 CG PHE A 39 -30.730 1.402 1.175 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.777 1.261 2.070 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.657 0.550 0.088 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.733 0.286 1.879 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.617 -0.425 -0.101 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.653 -0.556 0.794 1.00 0.00 C ATOM 0 H PHE A 39 -30.018 1.878 4.035 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.933 1.276 1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.127 3.400 1.747 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.171 2.716 0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.845 1.919 2.924 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.845 0.648 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.546 0.183 2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.554 -1.086 -0.953 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.403 -1.319 0.645 1.00 0.00 H new ATOM 656 N LYS A 40 -26.856 3.562 2.231 1.00 0.00 N ATOM 657 CA LYS A 40 -26.032 4.712 2.675 1.00 0.00 C ATOM 658 C LYS A 40 -26.666 6.026 2.231 1.00 0.00 C ATOM 659 O LYS A 40 -26.308 7.081 2.715 1.00 0.00 O ATOM 660 CB LYS A 40 -24.640 4.552 2.018 1.00 0.00 C ATOM 661 CG LYS A 40 -23.782 5.827 2.184 1.00 0.00 C ATOM 662 CD LYS A 40 -23.590 6.134 3.670 1.00 0.00 C ATOM 663 CE LYS A 40 -22.516 7.213 3.823 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.831 8.387 2.961 1.00 0.00 N ATOM 0 H LYS A 40 -26.572 3.140 1.347 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.955 4.731 3.762 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.122 3.703 2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.761 4.330 0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.813 5.689 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.266 6.669 1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.529 6.473 4.108 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.295 5.231 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.452 7.526 4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.542 6.806 3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.277 9.208 3.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.591 8.167 1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.845 8.606 3.030 1.00 0.00 H new ATOM 678 N THR A 41 -27.611 5.933 1.329 1.00 0.00 N ATOM 679 CA THR A 41 -28.284 7.167 0.836 1.00 0.00 C ATOM 680 C THR A 41 -29.797 7.045 0.891 1.00 0.00 C ATOM 681 O THR A 41 -30.341 5.959 0.914 1.00 0.00 O ATOM 682 CB THR A 41 -27.869 7.376 -0.618 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.687 6.500 -1.370 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.437 6.865 -0.852 1.00 0.00 C ATOM 0 H THR A 41 -27.942 5.061 0.917 1.00 0.00 H new ATOM 0 HA THR A 41 -27.989 8.003 1.470 1.00 0.00 H new ATOM 0 HB THR A 41 -27.947 8.431 -0.879 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.471 6.587 -2.322 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.160 7.023 -1.894 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.747 7.408 -0.207 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.388 5.801 -0.621 1.00 0.00 H new ATOM 692 N LYS A 42 -30.449 8.175 0.909 1.00 0.00 N ATOM 693 CA LYS A 42 -31.920 8.169 0.960 1.00 0.00 C ATOM 694 C LYS A 42 -32.498 7.804 -0.401 1.00 0.00 C ATOM 695 O LYS A 42 -33.636 7.392 -0.507 1.00 0.00 O ATOM 696 CB LYS A 42 -32.395 9.580 1.343 1.00 0.00 C ATOM 697 CG LYS A 42 -33.904 9.552 1.610 1.00 0.00 C ATOM 698 CD LYS A 42 -34.607 10.549 0.678 1.00 0.00 C ATOM 699 CE LYS A 42 -34.089 11.975 0.939 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.386 12.060 2.251 1.00 0.00 N ATOM 0 H LYS A 42 -30.017 9.099 0.890 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.255 7.434 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.864 9.927 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.169 10.282 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.294 8.548 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.105 9.807 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.429 10.274 -0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -35.684 10.510 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -33.410 12.270 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.923 12.676 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -33.318 13.055 2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.919 11.524 2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -32.430 11.660 2.159 1.00 0.00 H new ATOM 714 N GLY A 43 -31.699 7.962 -1.425 1.00 0.00 N ATOM 715 CA GLY A 43 -32.190 7.627 -2.791 1.00 0.00 C ATOM 716 C GLY A 43 -32.559 6.145 -2.860 1.00 0.00 C ATOM 717 O GLY A 43 -33.720 5.793 -2.942 1.00 0.00 O ATOM 0 H GLY A 43 -30.740 8.304 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.058 8.239 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.421 7.855 -3.530 1.00 0.00 H new ATOM 721 N ASN A 44 -31.561 5.307 -2.829 1.00 0.00 N ATOM 722 CA ASN A 44 -31.827 3.853 -2.890 1.00 0.00 C ATOM 723 C ASN A 44 -32.951 3.473 -1.935 1.00 0.00 C ATOM 724 O ASN A 44 -33.801 2.668 -2.259 1.00 0.00 O ATOM 725 CB ASN A 44 -30.548 3.112 -2.469 1.00 0.00 C ATOM 726 CG ASN A 44 -29.576 3.060 -3.649 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.797 3.666 -4.679 1.00 0.00 O ATOM 728 ND2 ASN A 44 -28.488 2.346 -3.543 1.00 0.00 N ATOM 0 H ASN A 44 -30.578 5.570 -2.764 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.122 3.583 -3.904 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.083 3.619 -1.623 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.792 2.102 -2.140 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -27.831 2.300 -4.321 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.296 1.835 -2.682 1.00 0.00 H new ATOM 735 N LEU A 45 -32.934 4.062 -0.770 1.00 0.00 N ATOM 736 CA LEU A 45 -33.992 3.748 0.218 1.00 0.00 C ATOM 737 C LEU A 45 -35.365 4.032 -0.379 1.00 0.00 C ATOM 738 O LEU A 45 -36.248 3.197 -0.345 1.00 0.00 O ATOM 739 CB LEU A 45 -33.766 4.645 1.460 1.00 0.00 C ATOM 740 CG LEU A 45 -34.900 4.457 2.512 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.190 5.203 2.079 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.196 2.956 2.707 1.00 0.00 C ATOM 0 H LEU A 45 -32.237 4.741 -0.466 1.00 0.00 H new ATOM 0 HA LEU A 45 -33.948 2.695 0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.804 4.406 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.722 5.690 1.153 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.563 4.882 3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.965 5.055 2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -35.979 6.268 1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.533 4.811 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.990 2.834 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.512 2.521 1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.296 2.450 3.056 1.00 0.00 H new ATOM 754 N THR A 46 -35.518 5.210 -0.921 1.00 0.00 N ATOM 755 CA THR A 46 -36.823 5.569 -1.526 1.00 0.00 C ATOM 756 C THR A 46 -37.171 4.608 -2.655 1.00 0.00 C ATOM 757 O THR A 46 -38.324 4.294 -2.874 1.00 0.00 O ATOM 758 CB THR A 46 -36.716 6.983 -2.100 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.511 7.825 -0.981 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.059 7.439 -2.686 1.00 0.00 C ATOM 0 H THR A 46 -34.799 5.932 -0.969 1.00 0.00 H new ATOM 0 HA THR A 46 -37.600 5.514 -0.763 1.00 0.00 H new ATOM 0 HB THR A 46 -35.938 7.014 -2.862 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.572 7.779 -0.705 1.00 0.00 H new ATOM 0 HG21 THR A 46 -37.957 8.447 -3.088 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.358 6.759 -3.484 1.00 0.00 H new ATOM 0 HG23 THR A 46 -38.818 7.435 -1.903 1.00 0.00 H new ATOM 768 N LYS A 47 -36.165 4.159 -3.354 1.00 0.00 N ATOM 769 CA LYS A 47 -36.418 3.219 -4.473 1.00 0.00 C ATOM 770 C LYS A 47 -36.930 1.882 -3.947 1.00 0.00 C ATOM 771 O LYS A 47 -37.785 1.263 -4.549 1.00 0.00 O ATOM 772 CB LYS A 47 -35.095 2.987 -5.217 1.00 0.00 C ATOM 773 CG LYS A 47 -35.337 2.024 -6.382 1.00 0.00 C ATOM 774 CD LYS A 47 -34.327 2.314 -7.495 1.00 0.00 C ATOM 775 CE LYS A 47 -34.906 3.374 -8.434 1.00 0.00 C ATOM 776 NZ LYS A 47 -33.868 3.848 -9.391 1.00 0.00 N ATOM 0 H LYS A 47 -35.187 4.402 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.170 3.644 -5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -34.701 3.933 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -34.349 2.575 -4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.237 0.993 -6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.353 2.138 -6.759 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -33.387 2.663 -7.068 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.106 1.402 -8.049 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.752 2.959 -8.982 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.284 4.215 -7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.279 4.567 -10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.073 4.263 -8.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -33.526 3.046 -9.958 1.00 0.00 H new ATOM 790 N HIS A 48 -36.398 1.459 -2.832 1.00 0.00 N ATOM 791 CA HIS A 48 -36.845 0.166 -2.258 1.00 0.00 C ATOM 792 C HIS A 48 -38.294 0.257 -1.792 1.00 0.00 C ATOM 793 O HIS A 48 -39.022 -0.715 -1.822 1.00 0.00 O ATOM 794 CB HIS A 48 -35.956 -0.167 -1.048 1.00 0.00 C ATOM 795 CG HIS A 48 -36.555 -1.355 -0.291 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.690 -2.532 -0.769 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.058 -1.427 1.005 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.217 -3.318 0.089 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.467 -2.685 1.211 1.00 0.00 N ATOM 0 H HIS A 48 -35.680 1.951 -2.301 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.768 -0.608 -3.022 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.945 -0.405 -1.379 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.880 0.698 -0.389 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -36.413 -2.808 -1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.109 -0.615 1.715 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.428 -4.363 -0.085 1.00 0.00 H new ATOM 807 N MET A 49 -38.686 1.428 -1.367 1.00 0.00 N ATOM 808 CA MET A 49 -40.084 1.602 -0.896 1.00 0.00 C ATOM 809 C MET A 49 -41.046 1.697 -2.075 1.00 0.00 C ATOM 810 O MET A 49 -42.182 1.274 -1.988 1.00 0.00 O ATOM 811 CB MET A 49 -40.163 2.907 -0.090 1.00 0.00 C ATOM 812 CG MET A 49 -39.419 2.725 1.235 1.00 0.00 C ATOM 813 SD MET A 49 -40.186 1.659 2.480 1.00 0.00 S ATOM 814 CE MET A 49 -39.497 2.482 3.937 1.00 0.00 C ATOM 0 H MET A 49 -38.102 2.263 -1.327 1.00 0.00 H new ATOM 0 HA MET A 49 -40.363 0.744 -0.285 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.723 3.727 -0.658 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.204 3.171 0.097 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.429 2.326 1.014 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.274 3.710 1.678 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.902 2.024 4.839 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.412 2.379 3.934 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.761 3.539 3.917 1.00 0.00 H new ATOM 824 N LYS A 50 -40.574 2.252 -3.158 1.00 0.00 N ATOM 825 CA LYS A 50 -41.448 2.383 -4.351 1.00 0.00 C ATOM 826 C LYS A 50 -41.856 1.012 -4.878 1.00 0.00 C ATOM 827 O LYS A 50 -42.759 0.897 -5.683 1.00 0.00 O ATOM 828 CB LYS A 50 -40.666 3.121 -5.446 1.00 0.00 C ATOM 829 CG LYS A 50 -41.655 3.727 -6.444 1.00 0.00 C ATOM 830 CD LYS A 50 -40.971 3.866 -7.806 1.00 0.00 C ATOM 831 CE LYS A 50 -39.698 4.700 -7.645 1.00 0.00 C ATOM 832 NZ LYS A 50 -39.938 5.842 -6.717 1.00 0.00 N ATOM 0 H LYS A 50 -39.628 2.617 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.348 2.932 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.049 3.904 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.991 2.433 -5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.538 3.094 -6.530 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.994 4.701 -6.093 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.728 2.882 -8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.645 4.342 -8.518 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -38.892 4.074 -7.261 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -39.376 5.074 -8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -39.266 6.608 -6.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.910 6.191 -6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.805 5.525 -5.735 1.00 0.00 H new ATOM 846 N SER A 51 -41.181 -0.005 -4.418 1.00 0.00 N ATOM 847 CA SER A 51 -41.517 -1.373 -4.882 1.00 0.00 C ATOM 848 C SER A 51 -42.821 -1.850 -4.253 1.00 0.00 C ATOM 849 O SER A 51 -43.124 -1.518 -3.124 1.00 0.00 O ATOM 850 CB SER A 51 -40.387 -2.320 -4.455 1.00 0.00 C ATOM 851 OG SER A 51 -40.923 -3.618 -4.666 1.00 0.00 O ATOM 0 H SER A 51 -40.417 0.055 -3.745 1.00 0.00 H new ATOM 0 HA SER A 51 -41.633 -1.365 -5.966 1.00 0.00 H new ATOM 0 HB2 SER A 51 -39.487 -2.159 -5.048 1.00 0.00 H new ATOM 0 HB3 SER A 51 -40.112 -2.167 -3.411 1.00 0.00 H new ATOM 0 HG SER A 51 -40.256 -4.292 -4.417 1.00 0.00 H new ATOM 857 N LYS A 52 -43.569 -2.621 -4.993 1.00 0.00 N ATOM 858 CA LYS A 52 -44.855 -3.127 -4.449 1.00 0.00 C ATOM 859 C LYS A 52 -44.619 -3.991 -3.216 1.00 0.00 C ATOM 860 O LYS A 52 -45.549 -4.500 -2.624 1.00 0.00 O ATOM 861 CB LYS A 52 -45.538 -3.980 -5.529 1.00 0.00 C ATOM 862 CG LYS A 52 -44.518 -4.956 -6.121 1.00 0.00 C ATOM 863 CD LYS A 52 -45.258 -6.027 -6.925 1.00 0.00 C ATOM 864 CE LYS A 52 -44.249 -6.819 -7.760 1.00 0.00 C ATOM 865 NZ LYS A 52 -43.107 -7.265 -6.912 1.00 0.00 N ATOM 0 H LYS A 52 -43.346 -2.919 -5.943 1.00 0.00 H new ATOM 0 HA LYS A 52 -45.480 -2.280 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.377 -4.528 -5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -45.943 -3.340 -6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -43.816 -4.423 -6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.935 -5.419 -5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -45.796 -6.696 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.000 -5.563 -7.574 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -44.738 -7.685 -8.207 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -43.882 -6.202 -8.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -42.599 -8.036 -7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -42.458 -6.467 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -43.466 -7.603 -5.996 1.00 0.00 H new ATOM 879 N ALA A 53 -43.376 -4.140 -2.849 1.00 0.00 N ATOM 880 CA ALA A 53 -43.060 -4.966 -1.658 1.00 0.00 C ATOM 881 C ALA A 53 -43.934 -4.573 -0.473 1.00 0.00 C ATOM 882 O ALA A 53 -44.927 -5.215 -0.192 1.00 0.00 O ATOM 883 CB ALA A 53 -41.588 -4.734 -1.286 1.00 0.00 C ATOM 0 H ALA A 53 -42.572 -3.727 -3.321 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.246 -6.014 -1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.335 -5.333 -0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -40.951 -5.025 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -41.432 -3.679 -1.061 1.00 0.00 H new ATOM 889 N HIS A 54 -43.551 -3.523 0.203 1.00 0.00 N ATOM 890 CA HIS A 54 -44.348 -3.082 1.368 1.00 0.00 C ATOM 891 C HIS A 54 -44.152 -1.598 1.646 1.00 0.00 C ATOM 892 O HIS A 54 -43.256 -1.212 2.366 1.00 0.00 O ATOM 893 CB HIS A 54 -43.880 -3.874 2.588 1.00 0.00 C ATOM 894 CG HIS A 54 -42.373 -4.139 2.485 1.00 0.00 C ATOM 895 ND1 HIS A 54 -41.852 -5.238 2.094 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.293 -3.322 2.814 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.577 -5.187 2.153 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.176 -4.022 2.591 1.00 0.00 N ATOM 0 H HIS A 54 -42.726 -2.960 -0.004 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.404 -3.253 1.159 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.100 -3.319 3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.422 -4.818 2.651 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.384 -6.049 1.777 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.348 -2.308 3.182 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.918 -5.998 1.878 1.00 0.00 H new ATOM 906 N SER A 55 -44.997 -0.791 1.071 1.00 0.00 N ATOM 907 CA SER A 55 -44.870 0.670 1.295 1.00 0.00 C ATOM 908 C SER A 55 -46.215 1.367 1.122 1.00 0.00 C ATOM 909 O SER A 55 -46.312 2.378 0.457 1.00 0.00 O ATOM 910 CB SER A 55 -43.883 1.235 0.263 1.00 0.00 C ATOM 911 OG SER A 55 -42.635 0.668 0.630 1.00 0.00 O ATOM 0 H SER A 55 -45.763 -1.078 0.461 1.00 0.00 H new ATOM 0 HA SER A 55 -44.517 0.843 2.312 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.165 0.955 -0.752 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.851 2.324 0.297 1.00 0.00 H new ATOM 0 HG SER A 55 -42.148 1.294 1.206 1.00 0.00 H new ATOM 917 N LYS A 56 -47.231 0.814 1.728 1.00 0.00 N ATOM 918 CA LYS A 56 -48.575 1.433 1.609 1.00 0.00 C ATOM 919 C LYS A 56 -48.665 2.692 2.463 1.00 0.00 C ATOM 920 O LYS A 56 -49.696 2.984 3.035 1.00 0.00 O ATOM 921 CB LYS A 56 -49.621 0.422 2.102 1.00 0.00 C ATOM 922 CG LYS A 56 -49.601 -0.807 1.187 1.00 0.00 C ATOM 923 CD LYS A 56 -50.807 -1.708 1.507 1.00 0.00 C ATOM 924 CE LYS A 56 -52.113 -0.994 1.124 1.00 0.00 C ATOM 925 NZ LYS A 56 -52.695 -0.303 2.309 1.00 0.00 N ATOM 0 H LYS A 56 -47.186 -0.033 2.295 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.754 1.703 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.406 0.129 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.612 0.876 2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -49.633 -0.496 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.673 -1.361 1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -50.724 -2.648 0.962 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.816 -1.955 2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -51.920 -0.271 0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -52.827 -1.716 0.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -53.572 -0.784 2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -52.014 -0.328 3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -52.906 0.686 2.065 1.00 0.00 H new ATOM 939 N LYS A 57 -47.582 3.415 2.534 1.00 0.00 N ATOM 940 CA LYS A 57 -47.584 4.654 3.342 1.00 0.00 C ATOM 941 C LYS A 57 -48.715 5.581 2.912 1.00 0.00 C ATOM 942 O LYS A 57 -49.055 6.430 3.720 1.00 0.00 O ATOM 943 CB LYS A 57 -46.245 5.373 3.127 1.00 0.00 C ATOM 944 CG LYS A 57 -46.088 5.711 1.642 1.00 0.00 C ATOM 945 CD LYS A 57 -44.636 6.110 1.369 1.00 0.00 C ATOM 946 CE LYS A 57 -44.453 6.334 -0.134 1.00 0.00 C ATOM 947 NZ LYS A 57 -45.495 7.263 -0.653 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.177 5.391 1.800 1.00 0.00 O ATOM 0 H LYS A 57 -46.701 3.198 2.067 1.00 0.00 H new ATOM 0 HA LYS A 57 -47.727 4.395 4.391 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -46.207 6.283 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -45.421 4.740 3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.363 4.852 1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.759 6.525 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -44.386 7.018 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -43.960 5.330 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -43.462 6.744 -0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -44.512 5.381 -0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.186 7.657 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.387 6.745 -0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.640 8.037 0.027 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.374 -4.225 -3.034 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.286 -3.448 2.871 1.00 0.00 ZN