USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 31 HIS : no HD1:sc= -4.28! C(o=-5.9!,f=-9.6!) USER MOD Set 1.2: A 38 SER OG : rot -160:sc= -1.64 USER MOD Single : A 1 LYS N :NH3+ -176:sc= -1.41 (180deg=-1.54) 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+ 160:sc= -0.0644 (180deg=-0.902) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0769) USER MOD Single : A 15 SER OG : rot 180:sc= -0.788 USER MOD Single : A 16 MET CE :methyl 156:sc= -0.0812 (180deg=-0.803) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 134:sc= -0.0717 (180deg=-0.891) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.525 USER MOD Single : A 25 THR OG1 : rot -91:sc= 0.226 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.711 X(o=-0.71,f=-0.23) USER MOD Single : A 40 LYS NZ :NH3+ -130:sc= -0.165 (180deg=-1.15) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -151:sc= -0.0667 (180deg=-0.535) USER MOD Single : A 44 ASN : amide:sc= -2.13! K(o=-2.1!,f=-0.032) USER MOD Single : A 46 THR OG1 : rot 82:sc= 0.565 USER MOD Single : A 47 LYS NZ :NH3+ 160:sc=-0.00826 (180deg=-0.528) USER MOD Single : A 49 MET CE :methyl -169:sc= -0.0213 (180deg=-0.314) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -92:sc= 0.697 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -154:sc= -0.195 (180deg=-0.907) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.694 -5.340 -10.852 1.00 0.00 N ATOM 2 CA LYS A 1 -11.878 -3.875 -10.994 1.00 0.00 C ATOM 3 C LYS A 1 -12.842 -3.364 -9.929 1.00 0.00 C ATOM 4 O LYS A 1 -12.733 -3.717 -8.773 1.00 0.00 O ATOM 5 CB LYS A 1 -12.458 -3.552 -12.379 1.00 0.00 C ATOM 6 CG LYS A 1 -11.548 -4.156 -13.456 1.00 0.00 C ATOM 7 CD LYS A 1 -12.068 -5.544 -13.852 1.00 0.00 C ATOM 8 CE LYS A 1 -13.108 -5.392 -14.964 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.778 -6.696 -15.235 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.984 -5.669 -11.538 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.371 -5.557 -9.888 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.598 -5.822 -11.031 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.908 -3.391 -10.876 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.466 -3.956 -12.468 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.534 -2.473 -12.513 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.520 -3.505 -14.329 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.527 -4.232 -13.082 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.244 -6.171 -14.192 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.511 -6.040 -12.988 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.851 -4.648 -14.676 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.627 -5.028 -15.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.481 -6.575 -15.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.068 -7.396 -15.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.253 -7.028 -14.372 1.00 0.00 H new ATOM 25 N TYR A 2 -13.775 -2.542 -10.339 1.00 0.00 N ATOM 26 CA TYR A 2 -14.752 -1.999 -9.359 1.00 0.00 C ATOM 27 C TYR A 2 -16.046 -2.804 -9.371 1.00 0.00 C ATOM 28 O TYR A 2 -17.117 -2.257 -9.568 1.00 0.00 O ATOM 29 CB TYR A 2 -15.086 -0.558 -9.752 1.00 0.00 C ATOM 30 CG TYR A 2 -13.800 0.267 -9.844 1.00 0.00 C ATOM 31 CD1 TYR A 2 -13.149 0.680 -8.700 1.00 0.00 C ATOM 32 CD2 TYR A 2 -13.286 0.623 -11.073 1.00 0.00 C ATOM 33 CE1 TYR A 2 -12.001 1.443 -8.785 1.00 0.00 C ATOM 34 CE2 TYR A 2 -12.139 1.384 -11.159 1.00 0.00 C ATOM 35 CZ TYR A 2 -11.488 1.801 -10.015 1.00 0.00 C ATOM 36 OH TYR A 2 -10.343 2.566 -10.101 1.00 0.00 O ATOM 0 H TYR A 2 -13.899 -2.228 -11.302 1.00 0.00 H new ATOM 0 HA TYR A 2 -14.310 -2.051 -8.364 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -15.607 -0.544 -10.709 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -15.759 -0.118 -9.016 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -13.540 0.405 -7.731 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -13.786 0.303 -11.976 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -11.501 1.762 -7.882 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -11.747 1.656 -12.128 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.124 2.723 -11.043 1.00 0.00 H new ATOM 46 N ILE A 3 -15.919 -4.088 -9.158 1.00 0.00 N ATOM 47 CA ILE A 3 -17.123 -4.964 -9.148 1.00 0.00 C ATOM 48 C ILE A 3 -17.266 -5.649 -7.798 1.00 0.00 C ATOM 49 O ILE A 3 -16.586 -6.619 -7.523 1.00 0.00 O ATOM 50 CB ILE A 3 -16.939 -6.033 -10.227 1.00 0.00 C ATOM 51 CG1 ILE A 3 -16.468 -5.380 -11.522 1.00 0.00 C ATOM 52 CG2 ILE A 3 -18.296 -6.709 -10.480 1.00 0.00 C ATOM 53 CD1 ILE A 3 -16.427 -6.435 -12.631 1.00 0.00 C ATOM 0 H ILE A 3 -15.033 -4.565 -8.991 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.014 -4.365 -9.336 1.00 0.00 H new ATOM 0 HB ILE A 3 -16.200 -6.764 -9.899 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -17.141 -4.569 -11.800 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.480 -4.941 -11.384 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.184 -7.475 -11.247 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -18.651 -7.169 -9.558 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -19.017 -5.963 -10.815 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -16.091 -5.974 -13.560 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -15.737 -7.231 -12.351 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -17.424 -6.852 -12.773 1.00 0.00 H new ATOM 65 N CYS A 4 -18.150 -5.147 -6.968 1.00 0.00 N ATOM 66 CA CYS A 4 -18.313 -5.792 -5.641 1.00 0.00 C ATOM 67 C CYS A 4 -18.543 -7.286 -5.799 1.00 0.00 C ATOM 68 O CYS A 4 -19.559 -7.715 -6.309 1.00 0.00 O ATOM 69 CB CYS A 4 -19.512 -5.191 -4.894 1.00 0.00 C ATOM 70 SG CYS A 4 -20.055 -6.082 -3.417 1.00 0.00 S ATOM 0 H CYS A 4 -18.747 -4.341 -7.150 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.399 -5.618 -5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.261 -4.170 -4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.352 -5.129 -5.586 1.00 0.00 H new ATOM 75 N GLU A 5 -17.592 -8.048 -5.354 1.00 0.00 N ATOM 76 CA GLU A 5 -17.716 -9.520 -5.460 1.00 0.00 C ATOM 77 C GLU A 5 -18.931 -10.039 -4.697 1.00 0.00 C ATOM 78 O GLU A 5 -19.357 -11.158 -4.902 1.00 0.00 O ATOM 79 CB GLU A 5 -16.454 -10.156 -4.859 1.00 0.00 C ATOM 80 CG GLU A 5 -15.257 -9.842 -5.757 1.00 0.00 C ATOM 81 CD GLU A 5 -14.012 -10.535 -5.202 1.00 0.00 C ATOM 82 OE1 GLU A 5 -14.162 -11.680 -4.804 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.982 -9.883 -5.206 1.00 0.00 O ATOM 0 H GLU A 5 -16.732 -7.714 -4.920 1.00 0.00 H new ATOM 0 HA GLU A 5 -17.835 -9.782 -6.511 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.281 -9.771 -3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.583 -11.235 -4.769 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -15.453 -10.181 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.097 -8.765 -5.805 1.00 0.00 H new ATOM 90 N GLU A 6 -19.471 -9.224 -3.832 1.00 0.00 N ATOM 91 CA GLU A 6 -20.647 -9.667 -3.063 1.00 0.00 C ATOM 92 C GLU A 6 -21.942 -9.382 -3.821 1.00 0.00 C ATOM 93 O GLU A 6 -22.626 -10.291 -4.248 1.00 0.00 O ATOM 94 CB GLU A 6 -20.661 -8.910 -1.731 1.00 0.00 C ATOM 95 CG GLU A 6 -21.386 -9.758 -0.685 1.00 0.00 C ATOM 96 CD GLU A 6 -20.471 -10.902 -0.246 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.672 -10.649 0.640 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.623 -11.968 -0.822 1.00 0.00 O ATOM 0 H GLU A 6 -19.145 -8.279 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 6 -20.583 -10.743 -2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.642 -8.701 -1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -21.161 -7.949 -1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.659 -9.144 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -22.312 -10.155 -1.100 1.00 0.00 H new ATOM 105 N CYS A 7 -22.256 -8.126 -3.975 1.00 0.00 N ATOM 106 CA CYS A 7 -23.500 -7.777 -4.701 1.00 0.00 C ATOM 107 C CYS A 7 -23.283 -7.881 -6.200 1.00 0.00 C ATOM 108 O CYS A 7 -24.056 -8.502 -6.903 1.00 0.00 O ATOM 109 CB CYS A 7 -23.880 -6.325 -4.377 1.00 0.00 C ATOM 110 SG CYS A 7 -23.761 -5.790 -2.670 1.00 0.00 S ATOM 0 H CYS A 7 -21.709 -7.336 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 7 -24.288 -8.465 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.247 -5.671 -4.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -24.907 -6.166 -4.707 1.00 0.00 H new ATOM 115 N GLY A 8 -22.222 -7.264 -6.657 1.00 0.00 N ATOM 116 CA GLY A 8 -21.910 -7.298 -8.113 1.00 0.00 C ATOM 117 C GLY A 8 -22.098 -5.909 -8.723 1.00 0.00 C ATOM 118 O GLY A 8 -22.211 -5.767 -9.924 1.00 0.00 O ATOM 0 H GLY A 8 -21.561 -6.740 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -20.885 -7.635 -8.265 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -22.559 -8.015 -8.615 1.00 0.00 H new ATOM 122 N ILE A 9 -22.126 -4.907 -7.880 1.00 0.00 N ATOM 123 CA ILE A 9 -22.305 -3.535 -8.400 1.00 0.00 C ATOM 124 C ILE A 9 -21.156 -3.155 -9.328 1.00 0.00 C ATOM 125 O ILE A 9 -20.000 -3.253 -8.965 1.00 0.00 O ATOM 126 CB ILE A 9 -22.362 -2.554 -7.217 1.00 0.00 C ATOM 127 CG1 ILE A 9 -23.034 -1.263 -7.664 1.00 0.00 C ATOM 128 CG2 ILE A 9 -20.934 -2.218 -6.747 1.00 0.00 C ATOM 129 CD1 ILE A 9 -24.537 -1.362 -7.401 1.00 0.00 C ATOM 0 H ILE A 9 -22.033 -4.986 -6.867 1.00 0.00 H new ATOM 0 HA ILE A 9 -23.234 -3.489 -8.968 1.00 0.00 H new ATOM 0 HB ILE A 9 -22.923 -3.014 -6.403 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -22.613 -0.414 -7.125 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.849 -1.091 -8.724 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.981 -1.523 -5.909 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.430 -3.132 -6.433 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -20.379 -1.761 -7.567 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -25.024 -0.440 -7.719 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -24.950 -2.202 -7.960 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -24.711 -1.515 -6.336 1.00 0.00 H new ATOM 141 N ARG A 10 -21.501 -2.735 -10.518 1.00 0.00 N ATOM 142 CA ARG A 10 -20.455 -2.341 -11.495 1.00 0.00 C ATOM 143 C ARG A 10 -20.322 -0.823 -11.570 1.00 0.00 C ATOM 144 O ARG A 10 -21.003 -0.181 -12.347 1.00 0.00 O ATOM 145 CB ARG A 10 -20.880 -2.862 -12.874 1.00 0.00 C ATOM 146 CG ARG A 10 -19.770 -2.577 -13.893 1.00 0.00 C ATOM 147 CD ARG A 10 -19.834 -3.623 -15.009 1.00 0.00 C ATOM 148 NE ARG A 10 -21.185 -3.581 -15.637 1.00 0.00 N ATOM 149 CZ ARG A 10 -21.376 -2.849 -16.701 1.00 0.00 C ATOM 150 NH1 ARG A 10 -20.601 -3.026 -17.736 1.00 0.00 N ATOM 151 NH2 ARG A 10 -22.336 -1.965 -16.695 1.00 0.00 N ATOM 0 H ARG A 10 -22.461 -2.650 -10.850 1.00 0.00 H new ATOM 0 HA ARG A 10 -19.497 -2.759 -11.185 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -21.077 -3.933 -12.825 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -21.807 -2.381 -13.186 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -19.889 -1.576 -14.308 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -18.795 -2.606 -13.406 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -19.065 -3.424 -15.756 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.637 -4.616 -14.606 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.954 -4.120 -15.239 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.861 -3.727 -17.705 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -20.735 -2.463 -18.576 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -22.923 -1.855 -15.868 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -22.500 -1.384 -17.517 1.00 0.00 H new HETATM 165 N ABA A 11 -19.447 -0.276 -10.764 1.00 0.00 N HETATM 166 CA ABA A 11 -19.262 1.202 -10.782 1.00 0.00 C HETATM 167 C ABA A 11 -18.052 1.584 -11.618 1.00 0.00 C HETATM 168 O ABA A 11 -16.929 1.293 -11.262 1.00 0.00 O HETATM 169 CB ABA A 11 -19.040 1.687 -9.348 1.00 0.00 C HETATM 170 CG ABA A 11 -20.398 1.922 -8.680 1.00 0.00 C HETATM 0 HG3 ABA A 11 -20.963 0.990 -8.667 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -20.953 2.675 -9.239 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -20.246 2.268 -7.658 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -18.457 2.608 -9.349 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -18.468 0.949 -8.786 1.00 0.00 H new HETATM 0 HA ABA A 11 -20.150 1.662 -11.216 1.00 0.00 H new ATOM 178 N LYS A 12 -18.304 2.232 -12.715 1.00 0.00 N ATOM 179 CA LYS A 12 -17.193 2.645 -13.592 1.00 0.00 C ATOM 180 C LYS A 12 -16.337 3.726 -12.936 1.00 0.00 C ATOM 181 O LYS A 12 -15.505 4.334 -13.583 1.00 0.00 O ATOM 182 CB LYS A 12 -17.792 3.200 -14.890 1.00 0.00 C ATOM 183 CG LYS A 12 -18.801 2.189 -15.442 1.00 0.00 C ATOM 184 CD LYS A 12 -19.285 2.660 -16.814 1.00 0.00 C ATOM 185 CE LYS A 12 -20.155 1.567 -17.441 1.00 0.00 C ATOM 186 NZ LYS A 12 -21.141 1.053 -16.450 1.00 0.00 N ATOM 0 H LYS A 12 -19.236 2.492 -13.039 1.00 0.00 H new ATOM 0 HA LYS A 12 -16.556 1.782 -13.786 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -18.281 4.156 -14.701 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -17.004 3.384 -15.621 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -18.340 1.205 -15.524 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -19.645 2.090 -14.760 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -19.855 3.584 -16.715 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -18.434 2.879 -17.458 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -20.678 1.965 -18.311 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -19.525 0.750 -17.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -21.922 0.582 -16.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -20.675 0.372 -15.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -21.516 1.845 -15.890 1.00 0.00 H new ATOM 200 N LYS A 13 -16.559 3.954 -11.663 1.00 0.00 N ATOM 201 CA LYS A 13 -15.762 4.994 -10.957 1.00 0.00 C ATOM 202 C LYS A 13 -15.470 4.578 -9.485 1.00 0.00 C ATOM 203 O LYS A 13 -16.339 4.045 -8.824 1.00 0.00 O ATOM 204 CB LYS A 13 -16.598 6.284 -10.946 1.00 0.00 C ATOM 205 CG LYS A 13 -16.448 6.988 -12.297 1.00 0.00 C ATOM 206 CD LYS A 13 -17.263 8.283 -12.282 1.00 0.00 C ATOM 207 CE LYS A 13 -17.671 8.636 -13.714 1.00 0.00 C ATOM 208 NZ LYS A 13 -18.813 7.787 -14.155 1.00 0.00 N ATOM 0 H LYS A 13 -17.251 3.468 -11.092 1.00 0.00 H new ATOM 0 HA LYS A 13 -14.809 5.129 -11.468 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -17.646 6.052 -10.757 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -16.267 6.940 -10.141 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.398 7.207 -12.492 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.792 6.337 -13.100 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -18.148 8.163 -11.658 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.675 9.092 -11.848 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.949 9.688 -13.770 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.824 8.494 -14.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -19.240 8.197 -15.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -18.471 6.827 -14.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -19.525 7.743 -13.399 1.00 0.00 H new ATOM 222 N PRO A 14 -14.242 4.826 -8.988 1.00 0.00 N ATOM 223 CA PRO A 14 -13.892 4.461 -7.604 1.00 0.00 C ATOM 224 C PRO A 14 -14.742 5.213 -6.584 1.00 0.00 C ATOM 225 O PRO A 14 -15.236 4.632 -5.654 1.00 0.00 O ATOM 226 CB PRO A 14 -12.419 4.885 -7.440 1.00 0.00 C ATOM 227 CG PRO A 14 -11.989 5.605 -8.747 1.00 0.00 C ATOM 228 CD PRO A 14 -13.140 5.456 -9.752 1.00 0.00 C ATOM 0 HA PRO A 14 -14.060 3.398 -7.432 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.305 5.548 -6.582 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.788 4.015 -7.257 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.781 6.658 -8.555 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.074 5.166 -9.144 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -13.441 6.424 -10.152 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.845 4.838 -10.600 1.00 0.00 H new ATOM 236 N SER A 15 -14.893 6.491 -6.772 1.00 0.00 N ATOM 237 CA SER A 15 -15.712 7.267 -5.804 1.00 0.00 C ATOM 238 C SER A 15 -17.006 6.525 -5.467 1.00 0.00 C ATOM 239 O SER A 15 -17.371 6.396 -4.312 1.00 0.00 O ATOM 240 CB SER A 15 -16.066 8.620 -6.439 1.00 0.00 C ATOM 241 OG SER A 15 -17.185 8.334 -7.263 1.00 0.00 O ATOM 0 H SER A 15 -14.492 7.026 -7.542 1.00 0.00 H new ATOM 0 HA SER A 15 -15.140 7.404 -4.886 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.309 9.365 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.234 9.017 -7.021 1.00 0.00 H new ATOM 0 HG SER A 15 -17.480 9.155 -7.710 1.00 0.00 H new ATOM 247 N MET A 16 -17.668 6.034 -6.480 1.00 0.00 N ATOM 248 CA MET A 16 -18.936 5.300 -6.238 1.00 0.00 C ATOM 249 C MET A 16 -18.667 3.956 -5.564 1.00 0.00 C ATOM 250 O MET A 16 -19.236 3.659 -4.533 1.00 0.00 O ATOM 251 CB MET A 16 -19.623 5.054 -7.590 1.00 0.00 C ATOM 252 CG MET A 16 -20.071 6.390 -8.199 1.00 0.00 C ATOM 253 SD MET A 16 -21.415 6.337 -9.411 1.00 0.00 S ATOM 254 CE MET A 16 -22.712 5.750 -8.291 1.00 0.00 C ATOM 0 H MET A 16 -17.385 6.110 -7.457 1.00 0.00 H new ATOM 0 HA MET A 16 -19.571 5.895 -5.582 1.00 0.00 H new ATOM 0 HB2 MET A 16 -18.938 4.546 -8.269 1.00 0.00 H new ATOM 0 HB3 MET A 16 -20.484 4.398 -7.457 1.00 0.00 H new ATOM 0 HG2 MET A 16 -20.376 7.047 -7.385 1.00 0.00 H new ATOM 0 HG3 MET A 16 -19.206 6.852 -8.674 1.00 0.00 H new ATOM 0 HE1 MET A 16 -23.688 6.039 -8.681 1.00 0.00 H new ATOM 0 HE2 MET A 16 -22.660 4.664 -8.211 1.00 0.00 H new ATOM 0 HE3 MET A 16 -22.570 6.193 -7.305 1.00 0.00 H new ATOM 264 N LEU A 17 -17.805 3.160 -6.152 1.00 0.00 N ATOM 265 CA LEU A 17 -17.515 1.846 -5.529 1.00 0.00 C ATOM 266 C LEU A 17 -17.020 2.086 -4.114 1.00 0.00 C ATOM 267 O LEU A 17 -17.570 1.575 -3.163 1.00 0.00 O ATOM 268 CB LEU A 17 -16.411 1.143 -6.360 1.00 0.00 C ATOM 269 CG LEU A 17 -16.310 -0.394 -6.049 1.00 0.00 C ATOM 270 CD1 LEU A 17 -16.240 -0.650 -4.543 1.00 0.00 C ATOM 271 CD2 LEU A 17 -17.518 -1.159 -6.621 1.00 0.00 C ATOM 0 H LEU A 17 -17.304 3.363 -7.017 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.407 1.220 -5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.615 1.283 -7.421 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -15.450 1.616 -6.155 1.00 0.00 H new ATOM 0 HG LEU A 17 -15.396 -0.752 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.171 -1.722 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -15.362 -0.153 -4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.137 -0.257 -4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.420 -2.220 -6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.436 -0.774 -6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.555 -1.025 -7.702 1.00 0.00 H new ATOM 283 N LYS A 18 -15.987 2.878 -4.013 1.00 0.00 N ATOM 284 CA LYS A 18 -15.413 3.190 -2.678 1.00 0.00 C ATOM 285 C LYS A 18 -16.517 3.296 -1.631 1.00 0.00 C ATOM 286 O LYS A 18 -16.466 2.665 -0.596 1.00 0.00 O ATOM 287 CB LYS A 18 -14.695 4.549 -2.756 1.00 0.00 C ATOM 288 CG LYS A 18 -13.298 4.355 -3.354 1.00 0.00 C ATOM 289 CD LYS A 18 -12.568 5.706 -3.393 1.00 0.00 C ATOM 290 CE LYS A 18 -11.079 5.491 -3.098 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.844 5.425 -1.628 1.00 0.00 N ATOM 0 H LYS A 18 -15.516 3.322 -4.801 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.723 2.394 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -15.271 5.242 -3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.619 4.990 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.731 3.640 -2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.375 3.941 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.693 6.171 -4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.000 6.386 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.738 4.569 -3.569 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.495 6.304 -3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.831 5.279 -1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.151 6.315 -1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.386 4.634 -1.225 1.00 0.00 H new ATOM 305 N LYS A 19 -17.502 4.096 -1.922 1.00 0.00 N ATOM 306 CA LYS A 19 -18.607 4.249 -0.962 1.00 0.00 C ATOM 307 C LYS A 19 -19.395 2.946 -0.846 1.00 0.00 C ATOM 308 O LYS A 19 -19.793 2.546 0.234 1.00 0.00 O ATOM 309 CB LYS A 19 -19.545 5.351 -1.476 1.00 0.00 C ATOM 310 CG LYS A 19 -18.851 6.707 -1.345 1.00 0.00 C ATOM 311 CD LYS A 19 -19.852 7.818 -1.671 1.00 0.00 C ATOM 312 CE LYS A 19 -19.110 9.152 -1.771 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.072 9.092 -2.839 1.00 0.00 N ATOM 0 H LYS A 19 -17.583 4.644 -2.779 1.00 0.00 H new ATOM 0 HA LYS A 19 -18.203 4.506 0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -19.809 5.164 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -20.474 5.349 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.464 6.835 -0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.998 6.759 -2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.361 7.601 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.618 7.872 -0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.817 9.953 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.643 9.388 -0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.127 9.949 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.129 9.030 -2.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.234 8.255 -3.434 1.00 0.00 H new ATOM 327 N HIS A 20 -19.580 2.292 -1.962 1.00 0.00 N ATOM 328 CA HIS A 20 -20.337 1.020 -1.941 1.00 0.00 C ATOM 329 C HIS A 20 -19.664 -0.007 -1.048 1.00 0.00 C ATOM 330 O HIS A 20 -20.289 -0.574 -0.178 1.00 0.00 O ATOM 331 CB HIS A 20 -20.389 0.451 -3.363 1.00 0.00 C ATOM 332 CG HIS A 20 -21.119 -0.872 -3.333 1.00 0.00 C ATOM 333 ND1 HIS A 20 -22.276 -1.097 -3.820 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.713 -2.063 -2.778 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.624 -2.310 -3.616 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.684 -2.954 -2.965 1.00 0.00 N ATOM 0 H HIS A 20 -19.240 2.586 -2.878 1.00 0.00 H new ATOM 0 HA HIS A 20 -21.336 1.225 -1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -20.898 1.147 -4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -19.380 0.316 -3.753 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -22.846 -0.404 -4.306 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.773 -2.243 -2.279 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.560 -2.744 -3.935 1.00 0.00 H new ATOM 344 N ILE A 21 -18.398 -0.240 -1.274 1.00 0.00 N ATOM 345 CA ILE A 21 -17.707 -1.239 -0.424 1.00 0.00 C ATOM 346 C ILE A 21 -17.858 -0.860 1.049 1.00 0.00 C ATOM 347 O ILE A 21 -17.917 -1.716 1.912 1.00 0.00 O ATOM 348 CB ILE A 21 -16.207 -1.306 -0.812 1.00 0.00 C ATOM 349 CG1 ILE A 21 -15.675 -2.723 -0.584 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.387 -0.360 0.085 1.00 0.00 C ATOM 351 CD1 ILE A 21 -16.324 -3.694 -1.579 1.00 0.00 C ATOM 0 H ILE A 21 -17.829 0.208 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.156 -2.220 -0.580 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.114 -1.020 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -14.592 -2.737 -0.704 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.887 -3.040 0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.335 -0.414 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.744 0.662 -0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.501 -0.658 1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.940 -4.700 -1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -17.405 -3.690 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.089 -3.383 -2.597 1.00 0.00 H new ATOM 363 N ARG A 22 -17.940 0.423 1.310 1.00 0.00 N ATOM 364 CA ARG A 22 -18.089 0.870 2.716 1.00 0.00 C ATOM 365 C ARG A 22 -19.521 0.677 3.174 1.00 0.00 C ATOM 366 O ARG A 22 -19.807 0.721 4.346 1.00 0.00 O ATOM 367 CB ARG A 22 -17.731 2.361 2.797 1.00 0.00 C ATOM 368 CG ARG A 22 -16.207 2.504 2.845 1.00 0.00 C ATOM 369 CD ARG A 22 -15.842 3.985 2.971 1.00 0.00 C ATOM 370 NE ARG A 22 -14.374 4.099 3.210 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.779 5.244 3.014 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.106 6.260 3.765 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.875 5.335 2.078 1.00 0.00 N ATOM 0 H ARG A 22 -17.910 1.167 0.613 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.429 0.285 3.356 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.132 2.892 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.180 2.809 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.804 1.945 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.762 2.083 1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.119 4.521 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.395 4.442 3.792 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.840 3.289 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.815 6.151 4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.652 7.163 3.627 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.643 4.519 1.512 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.401 6.222 1.912 1.00 0.00 H new ATOM 387 N THR A 23 -20.400 0.473 2.240 1.00 0.00 N ATOM 388 CA THR A 23 -21.814 0.275 2.624 1.00 0.00 C ATOM 389 C THR A 23 -22.005 -1.106 3.242 1.00 0.00 C ATOM 390 O THR A 23 -23.053 -1.414 3.769 1.00 0.00 O ATOM 391 CB THR A 23 -22.685 0.380 1.365 1.00 0.00 C ATOM 392 OG1 THR A 23 -22.380 1.641 0.804 1.00 0.00 O ATOM 393 CG2 THR A 23 -24.178 0.466 1.725 1.00 0.00 C ATOM 0 H THR A 23 -20.202 0.435 1.240 1.00 0.00 H new ATOM 0 HA THR A 23 -22.098 1.034 3.353 1.00 0.00 H new ATOM 0 HB THR A 23 -22.502 -0.481 0.722 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.433 1.667 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.769 0.539 0.812 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.471 -0.427 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 23 -24.353 1.347 2.342 1.00 0.00 H new ATOM 401 N HIS A 24 -20.983 -1.920 3.164 1.00 0.00 N ATOM 402 CA HIS A 24 -21.097 -3.280 3.745 1.00 0.00 C ATOM 403 C HIS A 24 -20.672 -3.271 5.207 1.00 0.00 C ATOM 404 O HIS A 24 -20.507 -4.310 5.816 1.00 0.00 O ATOM 405 CB HIS A 24 -20.172 -4.227 2.965 1.00 0.00 C ATOM 406 CG HIS A 24 -20.874 -4.686 1.684 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.819 -5.553 1.620 1.00 0.00 N ATOM 408 CD2 HIS A 24 -20.656 -4.295 0.374 1.00 0.00 C ATOM 409 CE1 HIS A 24 -22.195 -5.727 0.406 1.00 0.00 C ATOM 410 NE2 HIS A 24 -21.502 -4.970 -0.400 1.00 0.00 N ATOM 0 H HIS A 24 -20.088 -1.701 2.728 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.133 -3.611 3.679 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.239 -3.720 2.719 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.914 -5.089 3.580 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.217 -6.037 2.425 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.928 -3.570 0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.976 -6.405 0.095 1.00 0.00 H new ATOM 418 N THR A 25 -20.505 -2.088 5.744 1.00 0.00 N ATOM 419 CA THR A 25 -20.093 -1.972 7.157 1.00 0.00 C ATOM 420 C THR A 25 -21.299 -1.631 8.019 1.00 0.00 C ATOM 421 O THR A 25 -22.110 -2.483 8.327 1.00 0.00 O ATOM 422 CB THR A 25 -19.077 -0.829 7.245 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.686 0.258 6.599 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.834 -1.138 6.399 1.00 0.00 C ATOM 0 H THR A 25 -20.639 -1.202 5.256 1.00 0.00 H new ATOM 0 HA THR A 25 -19.663 -2.910 7.507 1.00 0.00 H new ATOM 0 HB THR A 25 -18.797 -0.661 8.285 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.445 0.251 5.649 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.127 -0.312 6.477 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.365 -2.053 6.762 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.126 -1.268 5.357 1.00 0.00 H new ATOM 432 N ASP A 26 -21.395 -0.389 8.385 1.00 0.00 N ATOM 433 CA ASP A 26 -22.532 0.051 9.224 1.00 0.00 C ATOM 434 C ASP A 26 -22.694 1.550 9.098 1.00 0.00 C ATOM 435 O ASP A 26 -23.144 2.219 10.008 1.00 0.00 O ATOM 436 CB ASP A 26 -22.241 -0.303 10.690 1.00 0.00 C ATOM 437 CG ASP A 26 -22.220 -1.824 10.851 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.171 -2.384 10.574 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.253 -2.341 11.242 1.00 0.00 O ATOM 0 H ASP A 26 -20.730 0.344 8.137 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.445 -0.446 8.897 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.283 0.119 10.994 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.002 0.132 11.338 1.00 0.00 H new ATOM 444 N VAL A 27 -22.319 2.042 7.955 1.00 0.00 N ATOM 445 CA VAL A 27 -22.422 3.497 7.699 1.00 0.00 C ATOM 446 C VAL A 27 -23.669 3.828 6.869 1.00 0.00 C ATOM 447 O VAL A 27 -23.606 4.558 5.901 1.00 0.00 O ATOM 448 CB VAL A 27 -21.157 3.920 6.935 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.027 3.093 5.649 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.237 5.409 6.589 1.00 0.00 C ATOM 0 H VAL A 27 -21.943 1.493 7.182 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.509 4.034 8.644 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.283 3.745 7.562 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.129 3.396 5.111 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.959 2.035 5.902 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.901 3.260 5.019 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.339 5.705 6.048 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.113 5.591 5.966 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.317 5.992 7.507 1.00 0.00 H new ATOM 460 N ARG A 28 -24.779 3.273 7.282 1.00 0.00 N ATOM 461 CA ARG A 28 -26.061 3.516 6.564 1.00 0.00 C ATOM 462 C ARG A 28 -27.069 4.272 7.470 1.00 0.00 C ATOM 463 O ARG A 28 -27.869 3.651 8.139 1.00 0.00 O ATOM 464 CB ARG A 28 -26.661 2.142 6.250 1.00 0.00 C ATOM 465 CG ARG A 28 -25.899 1.502 5.086 1.00 0.00 C ATOM 466 CD ARG A 28 -26.402 0.070 4.875 1.00 0.00 C ATOM 467 NE ARG A 28 -25.346 -0.709 4.179 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.634 -1.877 3.681 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.438 -1.946 2.655 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.109 -2.940 4.226 1.00 0.00 N ATOM 0 H ARG A 28 -24.850 2.658 8.092 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.874 4.111 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.607 1.501 7.130 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.716 2.244 5.995 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.042 2.087 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.829 1.496 5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.642 -0.391 5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -27.319 0.075 4.285 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.402 -0.332 4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.830 -1.093 2.256 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.674 -2.853 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -24.485 -2.847 5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.322 -3.864 3.850 1.00 0.00 H new ATOM 484 N PRO A 29 -27.017 5.603 7.477 1.00 0.00 N ATOM 485 CA PRO A 29 -27.935 6.396 8.310 1.00 0.00 C ATOM 486 C PRO A 29 -29.403 6.195 7.918 1.00 0.00 C ATOM 487 O PRO A 29 -30.291 6.423 8.716 1.00 0.00 O ATOM 488 CB PRO A 29 -27.528 7.864 8.063 1.00 0.00 C ATOM 489 CG PRO A 29 -26.298 7.852 7.111 1.00 0.00 C ATOM 490 CD PRO A 29 -26.059 6.394 6.687 1.00 0.00 C ATOM 0 HA PRO A 29 -27.860 6.097 9.355 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.352 8.421 7.618 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.281 8.357 9.003 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.481 8.480 6.239 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.419 8.254 7.615 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.226 6.262 5.618 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.033 6.088 6.890 1.00 0.00 H new ATOM 498 N TYR A 30 -29.637 5.780 6.701 1.00 0.00 N ATOM 499 CA TYR A 30 -31.046 5.567 6.269 1.00 0.00 C ATOM 500 C TYR A 30 -31.557 4.208 6.751 1.00 0.00 C ATOM 501 O TYR A 30 -31.456 3.220 6.053 1.00 0.00 O ATOM 502 CB TYR A 30 -31.098 5.609 4.729 1.00 0.00 C ATOM 503 CG TYR A 30 -30.592 6.969 4.237 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.330 8.115 4.462 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.395 7.069 3.556 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.878 9.340 4.012 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.943 8.293 3.108 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.681 9.437 3.331 1.00 0.00 C ATOM 509 OH TYR A 30 -29.231 10.660 2.877 1.00 0.00 O ATOM 0 H TYR A 30 -28.925 5.582 5.998 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.675 6.348 6.697 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.486 4.809 4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.119 5.442 4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.268 8.052 4.994 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.808 6.181 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.465 10.228 4.194 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.004 8.356 2.578 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.372 10.543 2.420 1.00 0.00 H new ATOM 519 N HIS A 31 -32.099 4.190 7.946 1.00 0.00 N ATOM 520 CA HIS A 31 -32.627 2.911 8.505 1.00 0.00 C ATOM 521 C HIS A 31 -34.150 2.841 8.397 1.00 0.00 C ATOM 522 O HIS A 31 -34.832 3.823 8.617 1.00 0.00 O ATOM 523 CB HIS A 31 -32.251 2.851 9.995 1.00 0.00 C ATOM 524 CG HIS A 31 -30.729 2.808 10.141 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.033 1.771 10.081 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.835 3.837 10.365 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.800 2.031 10.242 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.578 3.330 10.430 1.00 0.00 N ATOM 0 H HIS A 31 -32.197 5.003 8.554 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.199 2.081 7.942 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.652 3.720 10.516 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.695 1.969 10.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.095 4.880 10.472 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.021 1.283 10.228 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.695 3.817 10.583 1.00 0.00 H new ATOM 536 N CYS A 32 -34.661 1.680 8.059 1.00 0.00 N ATOM 537 CA CYS A 32 -36.134 1.549 7.941 1.00 0.00 C ATOM 538 C CYS A 32 -36.786 1.782 9.298 1.00 0.00 C ATOM 539 O CYS A 32 -36.191 1.521 10.324 1.00 0.00 O ATOM 540 CB CYS A 32 -36.478 0.121 7.474 1.00 0.00 C ATOM 541 SG CYS A 32 -38.180 -0.447 7.773 1.00 0.00 S ATOM 0 H CYS A 32 -34.125 0.834 7.864 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.501 2.284 7.225 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.280 0.056 6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.796 -0.572 7.967 1.00 0.00 H new ATOM 546 N THR A 33 -37.994 2.268 9.286 1.00 0.00 N ATOM 547 CA THR A 33 -38.680 2.515 10.577 1.00 0.00 C ATOM 548 C THR A 33 -39.354 1.242 11.086 1.00 0.00 C ATOM 549 O THR A 33 -40.214 1.292 11.944 1.00 0.00 O ATOM 550 CB THR A 33 -39.739 3.599 10.365 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.164 4.508 9.445 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.940 4.421 11.645 1.00 0.00 C ATOM 0 H THR A 33 -38.528 2.501 8.449 1.00 0.00 H new ATOM 0 HA THR A 33 -37.946 2.834 11.317 1.00 0.00 H new ATOM 0 HB THR A 33 -40.678 3.143 10.052 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.797 5.233 9.263 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.697 5.186 11.471 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.266 3.764 12.452 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.000 4.898 11.923 1.00 0.00 H new ATOM 560 N TYR A 34 -38.949 0.123 10.541 1.00 0.00 N ATOM 561 CA TYR A 34 -39.549 -1.170 10.974 1.00 0.00 C ATOM 562 C TYR A 34 -38.484 -2.265 11.019 1.00 0.00 C ATOM 563 O TYR A 34 -38.158 -2.780 12.070 1.00 0.00 O ATOM 564 CB TYR A 34 -40.628 -1.587 9.958 1.00 0.00 C ATOM 565 CG TYR A 34 -41.694 -0.493 9.840 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.456 0.640 9.090 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.921 -0.640 10.457 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.431 1.609 8.953 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.895 0.330 10.319 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.656 1.460 9.568 1.00 0.00 C ATOM 571 OH TYR A 34 -44.628 2.430 9.432 1.00 0.00 O ATOM 0 H TYR A 34 -38.232 0.051 9.819 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.979 -1.041 11.967 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.171 -1.767 8.985 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.090 -2.523 10.271 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.499 0.771 8.606 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.120 -1.519 11.051 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.232 2.489 8.360 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.851 0.201 10.804 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.429 2.163 9.930 1.00 0.00 H new ATOM 581 N CYS A 35 -37.966 -2.599 9.868 1.00 0.00 N ATOM 582 CA CYS A 35 -36.921 -3.658 9.803 1.00 0.00 C ATOM 583 C CYS A 35 -35.628 -3.213 10.459 1.00 0.00 C ATOM 584 O CYS A 35 -35.574 -2.198 11.127 1.00 0.00 O ATOM 585 CB CYS A 35 -36.600 -3.940 8.327 1.00 0.00 C ATOM 586 SG CYS A 35 -37.970 -4.236 7.207 1.00 0.00 S ATOM 0 H CYS A 35 -38.221 -2.184 8.972 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.306 -4.536 10.321 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.031 -3.094 7.942 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.944 -4.809 8.289 1.00 0.00 H new ATOM 591 N ASN A 36 -34.607 -4.000 10.243 1.00 0.00 N ATOM 592 CA ASN A 36 -33.280 -3.689 10.818 1.00 0.00 C ATOM 593 C ASN A 36 -32.304 -3.412 9.687 1.00 0.00 C ATOM 594 O ASN A 36 -31.116 -3.266 9.898 1.00 0.00 O ATOM 595 CB ASN A 36 -32.793 -4.913 11.609 1.00 0.00 C ATOM 596 CG ASN A 36 -31.622 -4.505 12.504 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.593 -5.151 12.531 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.736 -3.440 13.248 1.00 0.00 N ATOM 0 H ASN A 36 -34.644 -4.853 9.685 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.346 -2.819 11.471 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.605 -5.315 12.215 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.484 -5.703 10.925 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.964 -3.153 13.849 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.598 -2.894 13.229 1.00 0.00 H new ATOM 605 N PHE A 37 -32.841 -3.349 8.495 1.00 0.00 N ATOM 606 CA PHE A 37 -31.996 -3.085 7.312 1.00 0.00 C ATOM 607 C PHE A 37 -31.794 -1.594 7.126 1.00 0.00 C ATOM 608 O PHE A 37 -32.544 -0.796 7.653 1.00 0.00 O ATOM 609 CB PHE A 37 -32.723 -3.643 6.084 1.00 0.00 C ATOM 610 CG PHE A 37 -31.700 -4.143 5.068 1.00 0.00 C ATOM 611 CD1 PHE A 37 -31.012 -5.325 5.283 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.456 -3.424 3.916 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.096 -5.777 4.355 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.541 -3.877 2.988 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.861 -5.053 3.208 1.00 0.00 C ATOM 0 H PHE A 37 -33.834 -3.471 8.299 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.022 -3.555 7.444 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.385 -4.457 6.379 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.348 -2.870 5.636 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.193 -5.896 6.182 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.985 -2.499 3.739 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.563 -6.700 4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.358 -3.308 2.088 1.00 0.00 H new ATOM 0 HZ PHE A 37 -29.144 -5.407 2.482 1.00 0.00 H new ATOM 625 N SER A 38 -30.788 -1.238 6.380 1.00 0.00 N ATOM 626 CA SER A 38 -30.537 0.196 6.159 1.00 0.00 C ATOM 627 C SER A 38 -29.912 0.435 4.797 1.00 0.00 C ATOM 628 O SER A 38 -29.557 -0.497 4.103 1.00 0.00 O ATOM 629 CB SER A 38 -29.576 0.676 7.242 1.00 0.00 C ATOM 630 OG SER A 38 -29.680 2.091 7.200 1.00 0.00 O ATOM 0 H SER A 38 -30.139 -1.877 5.921 1.00 0.00 H new ATOM 0 HA SER A 38 -31.481 0.739 6.200 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.853 0.286 8.221 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.556 0.346 7.044 1.00 0.00 H new ATOM 0 HG SER A 38 -28.892 2.490 7.625 1.00 0.00 H new ATOM 636 N PHE A 39 -29.805 1.686 4.437 1.00 0.00 N ATOM 637 CA PHE A 39 -29.209 2.027 3.126 1.00 0.00 C ATOM 638 C PHE A 39 -28.233 3.193 3.254 1.00 0.00 C ATOM 639 O PHE A 39 -28.307 3.974 4.181 1.00 0.00 O ATOM 640 CB PHE A 39 -30.358 2.419 2.204 1.00 0.00 C ATOM 641 CG PHE A 39 -31.475 1.388 2.369 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.401 1.517 3.391 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.554 0.293 1.527 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.385 0.567 3.567 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.543 -0.655 1.704 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.456 -0.517 2.725 1.00 0.00 C ATOM 0 H PHE A 39 -30.106 2.482 4.999 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.653 1.176 2.733 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.721 3.416 2.452 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.020 2.451 1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.352 2.368 4.055 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.838 0.179 0.726 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.101 0.675 4.368 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.600 -1.505 1.041 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.227 -1.260 2.864 1.00 0.00 H new ATOM 656 N LYS A 40 -27.327 3.280 2.324 1.00 0.00 N ATOM 657 CA LYS A 40 -26.334 4.378 2.362 1.00 0.00 C ATOM 658 C LYS A 40 -26.866 5.612 1.641 1.00 0.00 C ATOM 659 O LYS A 40 -26.362 6.703 1.829 1.00 0.00 O ATOM 660 CB LYS A 40 -25.067 3.864 1.651 1.00 0.00 C ATOM 661 CG LYS A 40 -24.041 4.992 1.453 1.00 0.00 C ATOM 662 CD LYS A 40 -23.656 5.571 2.811 1.00 0.00 C ATOM 663 CE LYS A 40 -22.301 6.272 2.687 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.235 5.295 2.312 1.00 0.00 N ATOM 0 H LYS A 40 -27.233 2.636 1.539 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.122 4.663 3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.619 3.061 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.337 3.441 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.156 4.609 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.460 5.773 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.415 6.276 3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.603 4.778 3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.360 7.059 1.936 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.046 6.752 3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.426 5.400 2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.611 4.328 2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.925 5.477 1.336 1.00 0.00 H new ATOM 678 N THR A 41 -27.882 5.415 0.834 1.00 0.00 N ATOM 679 CA THR A 41 -28.467 6.563 0.086 1.00 0.00 C ATOM 680 C THR A 41 -29.966 6.664 0.306 1.00 0.00 C ATOM 681 O THR A 41 -30.612 5.704 0.675 1.00 0.00 O ATOM 682 CB THR A 41 -28.214 6.336 -1.404 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.206 5.416 -1.814 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.886 5.596 -1.623 1.00 0.00 C ATOM 0 H THR A 41 -28.326 4.513 0.664 1.00 0.00 H new ATOM 0 HA THR A 41 -28.004 7.484 0.440 1.00 0.00 H new ATOM 0 HB THR A 41 -28.211 7.291 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.101 5.226 -2.770 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.726 5.445 -2.690 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.068 6.188 -1.213 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.921 4.629 -1.121 1.00 0.00 H new ATOM 692 N LYS A 42 -30.493 7.834 0.073 1.00 0.00 N ATOM 693 CA LYS A 42 -31.942 8.031 0.258 1.00 0.00 C ATOM 694 C LYS A 42 -32.715 7.364 -0.875 1.00 0.00 C ATOM 695 O LYS A 42 -33.902 7.124 -0.767 1.00 0.00 O ATOM 696 CB LYS A 42 -32.226 9.550 0.250 1.00 0.00 C ATOM 697 CG LYS A 42 -33.739 9.810 0.356 1.00 0.00 C ATOM 698 CD LYS A 42 -34.295 9.108 1.600 1.00 0.00 C ATOM 699 CE LYS A 42 -35.547 9.849 2.075 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.186 11.181 2.635 1.00 0.00 N ATOM 0 H LYS A 42 -29.976 8.657 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.258 7.586 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.709 10.028 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.837 9.995 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -33.931 10.881 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.245 9.444 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.537 8.070 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.544 9.093 2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.240 9.974 1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.061 9.257 2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.881 11.453 3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.240 11.133 3.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.185 11.889 1.873 1.00 0.00 H new ATOM 714 N GLY A 43 -32.022 7.071 -1.945 1.00 0.00 N ATOM 715 CA GLY A 43 -32.700 6.418 -3.101 1.00 0.00 C ATOM 716 C GLY A 43 -33.226 5.039 -2.699 1.00 0.00 C ATOM 717 O GLY A 43 -34.413 4.855 -2.514 1.00 0.00 O ATOM 0 H GLY A 43 -31.026 7.254 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.524 7.042 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.002 6.320 -3.933 1.00 0.00 H new ATOM 721 N ASN A 44 -32.329 4.097 -2.573 1.00 0.00 N ATOM 722 CA ASN A 44 -32.756 2.732 -2.186 1.00 0.00 C ATOM 723 C ASN A 44 -33.765 2.789 -1.043 1.00 0.00 C ATOM 724 O ASN A 44 -34.760 2.092 -1.056 1.00 0.00 O ATOM 725 CB ASN A 44 -31.519 1.950 -1.720 1.00 0.00 C ATOM 726 CG ASN A 44 -30.692 1.539 -2.941 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.860 0.656 -2.873 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.892 2.153 -4.075 1.00 0.00 N ATOM 0 H ASN A 44 -31.327 4.218 -2.721 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.224 2.246 -3.042 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.918 2.564 -1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.823 1.067 -1.158 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.351 1.891 -4.899 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -31.589 2.895 -4.137 1.00 0.00 H new ATOM 735 N LEU A 45 -33.488 3.619 -0.074 1.00 0.00 N ATOM 736 CA LEU A 45 -34.420 3.735 1.078 1.00 0.00 C ATOM 737 C LEU A 45 -35.853 3.896 0.576 1.00 0.00 C ATOM 738 O LEU A 45 -36.745 3.185 0.994 1.00 0.00 O ATOM 739 CB LEU A 45 -34.000 4.983 1.900 1.00 0.00 C ATOM 740 CG LEU A 45 -35.006 5.278 3.052 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.299 5.940 2.510 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.353 3.973 3.794 1.00 0.00 C ATOM 0 H LEU A 45 -32.662 4.217 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.376 2.839 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.005 4.827 2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.937 5.849 1.241 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.534 5.974 3.746 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.982 6.134 3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.048 6.880 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.777 5.272 1.793 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.057 4.188 4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.803 3.267 3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.445 3.540 4.213 1.00 0.00 H new ATOM 754 N THR A 46 -36.045 4.820 -0.325 1.00 0.00 N ATOM 755 CA THR A 46 -37.410 5.037 -0.863 1.00 0.00 C ATOM 756 C THR A 46 -37.929 3.778 -1.549 1.00 0.00 C ATOM 757 O THR A 46 -39.107 3.485 -1.503 1.00 0.00 O ATOM 758 CB THR A 46 -37.345 6.166 -1.891 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.615 7.200 -1.263 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.737 6.766 -2.133 1.00 0.00 C ATOM 0 H THR A 46 -35.320 5.428 -0.707 1.00 0.00 H new ATOM 0 HA THR A 46 -38.082 5.289 -0.043 1.00 0.00 H new ATOM 0 HB THR A 46 -36.924 5.792 -2.824 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.655 7.016 -1.339 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.665 7.567 -2.868 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.407 5.991 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.128 7.166 -1.198 1.00 0.00 H new ATOM 768 N LYS A 47 -37.040 3.056 -2.174 1.00 0.00 N ATOM 769 CA LYS A 47 -37.468 1.816 -2.867 1.00 0.00 C ATOM 770 C LYS A 47 -37.970 0.780 -1.865 1.00 0.00 C ATOM 771 O LYS A 47 -38.871 0.020 -2.157 1.00 0.00 O ATOM 772 CB LYS A 47 -36.258 1.234 -3.616 1.00 0.00 C ATOM 773 CG LYS A 47 -36.738 0.583 -4.916 1.00 0.00 C ATOM 774 CD LYS A 47 -35.531 0.019 -5.669 1.00 0.00 C ATOM 775 CE LYS A 47 -36.014 -1.006 -6.698 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.193 -0.484 -7.444 1.00 0.00 N ATOM 0 H LYS A 47 -36.045 3.271 -2.233 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.277 2.056 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.537 2.022 -3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.749 0.499 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.450 -0.213 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.258 1.315 -5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.989 0.823 -6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.837 -0.448 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.209 -1.237 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.277 -1.937 -6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.300 -1.009 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -38.050 -0.604 -6.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.054 0.526 -7.651 1.00 0.00 H new ATOM 790 N HIS A 48 -37.380 0.770 -0.700 1.00 0.00 N ATOM 791 CA HIS A 48 -37.816 -0.210 0.326 1.00 0.00 C ATOM 792 C HIS A 48 -39.175 0.176 0.899 1.00 0.00 C ATOM 793 O HIS A 48 -39.971 -0.675 1.243 1.00 0.00 O ATOM 794 CB HIS A 48 -36.784 -0.221 1.465 1.00 0.00 C ATOM 795 CG HIS A 48 -37.283 -1.137 2.585 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.438 -2.401 2.480 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.658 -0.829 3.890 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.868 -2.902 3.575 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.023 -1.970 4.486 1.00 0.00 N ATOM 0 H HIS A 48 -36.623 1.393 -0.419 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.896 -1.194 -0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.820 -0.570 1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.633 0.789 1.845 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.244 -2.939 1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.655 0.153 4.340 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.076 -3.951 3.729 1.00 0.00 H new ATOM 807 N MET A 49 -39.413 1.455 0.996 1.00 0.00 N ATOM 808 CA MET A 49 -40.713 1.914 1.544 1.00 0.00 C ATOM 809 C MET A 49 -41.826 1.741 0.515 1.00 0.00 C ATOM 810 O MET A 49 -42.933 1.368 0.853 1.00 0.00 O ATOM 811 CB MET A 49 -40.589 3.401 1.898 1.00 0.00 C ATOM 812 CG MET A 49 -39.504 3.571 2.964 1.00 0.00 C ATOM 813 SD MET A 49 -39.618 2.533 4.443 1.00 0.00 S ATOM 814 CE MET A 49 -41.277 3.043 4.953 1.00 0.00 C ATOM 0 H MET A 49 -38.767 2.195 0.721 1.00 0.00 H new ATOM 0 HA MET A 49 -40.960 1.321 2.425 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.337 3.980 1.009 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.542 3.781 2.267 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.538 3.383 2.494 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.506 4.613 3.283 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.479 2.671 5.957 1.00 0.00 H new ATOM 0 HE2 MET A 49 -41.340 4.131 4.949 1.00 0.00 H new ATOM 0 HE3 MET A 49 -42.012 2.634 4.260 1.00 0.00 H new ATOM 824 N LYS A 50 -41.515 2.017 -0.723 1.00 0.00 N ATOM 825 CA LYS A 50 -42.549 1.871 -1.779 1.00 0.00 C ATOM 826 C LYS A 50 -43.233 0.516 -1.669 1.00 0.00 C ATOM 827 O LYS A 50 -44.440 0.416 -1.761 1.00 0.00 O ATOM 828 CB LYS A 50 -41.862 1.971 -3.153 1.00 0.00 C ATOM 829 CG LYS A 50 -42.930 2.136 -4.240 1.00 0.00 C ATOM 830 CD LYS A 50 -43.207 3.629 -4.450 1.00 0.00 C ATOM 831 CE LYS A 50 -44.297 3.798 -5.515 1.00 0.00 C ATOM 832 NZ LYS A 50 -45.011 5.092 -5.330 1.00 0.00 N ATOM 0 H LYS A 50 -40.600 2.333 -1.043 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.297 2.655 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.176 2.818 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.269 1.076 -3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.592 1.682 -5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.846 1.621 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.524 4.087 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.296 4.139 -4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.851 3.761 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -45.006 2.972 -5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.746 5.190 -6.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -45.453 5.113 -4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.334 5.877 -5.413 1.00 0.00 H new ATOM 846 N SER A 51 -42.446 -0.506 -1.474 1.00 0.00 N ATOM 847 CA SER A 51 -43.030 -1.862 -1.356 1.00 0.00 C ATOM 848 C SER A 51 -44.130 -1.883 -0.300 1.00 0.00 C ATOM 849 O SER A 51 -44.032 -1.221 0.714 1.00 0.00 O ATOM 850 CB SER A 51 -41.919 -2.833 -0.931 1.00 0.00 C ATOM 851 OG SER A 51 -41.936 -2.781 0.487 1.00 0.00 O ATOM 0 H SER A 51 -41.430 -0.457 -1.392 1.00 0.00 H new ATOM 0 HA SER A 51 -43.458 -2.153 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 51 -42.111 -3.842 -1.295 1.00 0.00 H new ATOM 0 HB3 SER A 51 -40.951 -2.530 -1.329 1.00 0.00 H new ATOM 0 HG SER A 51 -41.302 -2.101 0.797 1.00 0.00 H new ATOM 857 N LYS A 52 -45.158 -2.643 -0.558 1.00 0.00 N ATOM 858 CA LYS A 52 -46.271 -2.718 0.420 1.00 0.00 C ATOM 859 C LYS A 52 -45.850 -3.482 1.670 1.00 0.00 C ATOM 860 O LYS A 52 -46.678 -3.871 2.470 1.00 0.00 O ATOM 861 CB LYS A 52 -47.446 -3.457 -0.238 1.00 0.00 C ATOM 862 CG LYS A 52 -46.973 -4.835 -0.709 1.00 0.00 C ATOM 863 CD LYS A 52 -48.118 -5.530 -1.449 1.00 0.00 C ATOM 864 CE LYS A 52 -47.572 -6.754 -2.186 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.999 -6.358 -3.503 1.00 0.00 N ATOM 0 H LYS A 52 -45.273 -3.210 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.555 -1.706 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -48.267 -3.564 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.826 -2.882 -1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.109 -4.732 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.656 -5.436 0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.893 -5.831 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.581 -4.841 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.806 -7.239 -1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -48.369 -7.482 -2.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.633 -7.201 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.739 -5.916 -4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.224 -5.680 -3.355 1.00 0.00 H new ATOM 879 N ALA A 53 -44.569 -3.683 1.819 1.00 0.00 N ATOM 880 CA ALA A 53 -44.083 -4.419 3.012 1.00 0.00 C ATOM 881 C ALA A 53 -44.771 -3.914 4.274 1.00 0.00 C ATOM 882 O ALA A 53 -45.642 -4.569 4.813 1.00 0.00 O ATOM 883 CB ALA A 53 -42.571 -4.185 3.145 1.00 0.00 C ATOM 0 H ALA A 53 -43.846 -3.371 1.170 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.305 -5.479 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.196 -4.719 4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.066 -4.551 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.377 -3.119 3.261 1.00 0.00 H new ATOM 889 N HIS A 54 -44.370 -2.757 4.725 1.00 0.00 N ATOM 890 CA HIS A 54 -44.989 -2.200 5.944 1.00 0.00 C ATOM 891 C HIS A 54 -44.965 -0.679 5.934 1.00 0.00 C ATOM 892 O HIS A 54 -44.011 -0.066 6.373 1.00 0.00 O ATOM 893 CB HIS A 54 -44.207 -2.699 7.158 1.00 0.00 C ATOM 894 CG HIS A 54 -42.744 -2.945 6.778 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.279 -4.064 6.380 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.639 -2.095 6.846 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.017 -4.001 6.203 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.567 -2.805 6.475 1.00 0.00 N ATOM 0 H HIS A 54 -43.644 -2.181 4.299 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.029 -2.525 5.985 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.263 -1.966 7.963 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.653 -3.620 7.534 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.842 -4.900 6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.648 -1.057 7.143 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.403 -4.826 5.873 1.00 0.00 H new ATOM 906 N SER A 55 -46.019 -0.101 5.427 1.00 0.00 N ATOM 907 CA SER A 55 -46.098 1.381 5.370 1.00 0.00 C ATOM 908 C SER A 55 -47.485 1.853 5.791 1.00 0.00 C ATOM 909 O SER A 55 -47.850 2.991 5.570 1.00 0.00 O ATOM 910 CB SER A 55 -45.838 1.828 3.924 1.00 0.00 C ATOM 911 OG SER A 55 -46.458 0.825 3.132 1.00 0.00 O ATOM 0 H SER A 55 -46.829 -0.594 5.050 1.00 0.00 H new ATOM 0 HA SER A 55 -45.357 1.809 6.046 1.00 0.00 H new ATOM 0 HB2 SER A 55 -46.266 2.811 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.771 1.898 3.715 1.00 0.00 H new ATOM 0 HG SER A 55 -46.339 1.038 2.183 1.00 0.00 H new ATOM 917 N LYS A 56 -48.232 0.956 6.391 1.00 0.00 N ATOM 918 CA LYS A 56 -49.606 1.309 6.846 1.00 0.00 C ATOM 919 C LYS A 56 -49.803 0.922 8.307 1.00 0.00 C ATOM 920 O LYS A 56 -50.609 1.505 9.004 1.00 0.00 O ATOM 921 CB LYS A 56 -50.618 0.523 5.994 1.00 0.00 C ATOM 922 CG LYS A 56 -50.573 1.031 4.550 1.00 0.00 C ATOM 923 CD LYS A 56 -51.842 0.580 3.821 1.00 0.00 C ATOM 924 CE LYS A 56 -52.919 1.659 3.972 1.00 0.00 C ATOM 925 NZ LYS A 56 -54.271 1.085 3.725 1.00 0.00 N ATOM 0 H LYS A 56 -47.946 -0.004 6.583 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.751 2.384 6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -50.385 -0.541 6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.622 0.641 6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.497 2.118 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.690 0.644 4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.628 0.408 2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -52.196 -0.365 4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -52.876 2.086 4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -52.729 2.472 3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -54.989 1.830 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -54.313 0.699 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -54.456 0.325 4.411 1.00 0.00 H new ATOM 939 N LYS A 57 -49.058 -0.057 8.746 1.00 0.00 N ATOM 940 CA LYS A 57 -49.187 -0.496 10.153 1.00 0.00 C ATOM 941 C LYS A 57 -48.992 0.675 11.109 1.00 0.00 C ATOM 942 O LYS A 57 -49.875 0.856 11.930 1.00 0.00 O ATOM 943 CB LYS A 57 -48.101 -1.547 10.430 1.00 0.00 C ATOM 944 CG LYS A 57 -48.442 -2.293 11.722 1.00 0.00 C ATOM 945 CD LYS A 57 -47.146 -2.753 12.394 1.00 0.00 C ATOM 946 CE LYS A 57 -46.380 -3.666 11.434 1.00 0.00 C ATOM 947 NZ LYS A 57 -47.295 -4.675 10.832 1.00 0.00 N ATOM 948 OXT LYS A 57 -47.970 1.327 10.965 1.00 0.00 O ATOM 0 H LYS A 57 -48.371 -0.566 8.190 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.184 -0.908 10.308 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.035 -2.248 9.598 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.127 -1.066 10.520 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.003 -1.644 12.394 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -49.077 -3.151 11.504 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.535 -1.891 12.661 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.370 -3.284 13.319 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -45.918 -3.070 10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -45.574 -4.170 11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -46.751 -5.518 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.022 -4.942 11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -47.752 -4.270 9.990 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -21.689 -4.856 -2.369 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.666 -2.213 6.365 1.00 0.00 ZN