USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 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 Set 1.1: A 24 MET CE :methyl 146:sc= -0.137 (180deg=-0.773) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl -161:sc= -0.0804 (180deg=-0.913) USER MOD Single : A 0 MET N :NH3+ -131:sc= 0.0744 (180deg=-0.31) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= 0.715 (180deg=0.472) USER MOD Single : A 4 ASN : amide:sc= -2.16! C(o=-2.2!,f=-6.1!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.308 K(o=-0.31,f=-3.5!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0.196 (180deg=0.179) USER MOD Single : A 26 MET CE :methyl -161:sc= 0 (180deg=-0.346) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0258 (180deg=-0.296) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.77 K(o=0.77,f=-3.4!) USER MOD Single : A 46 SER OG : rot -21:sc= 1.19 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.019 K(o=0.019,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.56! USER MOD Single : A 60 ASN : amide:sc= -2.47 K(o=-2.5,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.134 10.553 -0.943 1.00 0.00 N ATOM 2 CA MET A 0 -8.793 10.401 -1.482 1.00 0.00 C ATOM 3 C MET A 0 -8.689 9.142 -2.346 1.00 0.00 C ATOM 4 O MET A 0 -9.705 8.577 -2.749 1.00 0.00 O ATOM 5 CB MET A 0 -7.773 10.356 -0.346 1.00 0.00 C ATOM 6 CG MET A 0 -7.739 11.607 0.519 1.00 0.00 C ATOM 7 SD MET A 0 -7.198 13.069 -0.390 1.00 0.00 S ATOM 8 CE MET A 0 -5.494 12.640 -0.733 1.00 0.00 C ATOM 0 H1 MET A 0 -10.469 11.523 -1.113 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.774 9.879 -1.410 1.00 0.00 H new ATOM 0 H3 MET A 0 -10.120 10.366 0.080 1.00 0.00 H new ATOM 0 HA MET A 0 -8.578 11.262 -2.115 1.00 0.00 H new ATOM 0 HB2 MET A 0 -7.991 9.497 0.288 1.00 0.00 H new ATOM 0 HB3 MET A 0 -6.782 10.195 -0.770 1.00 0.00 H new ATOM 0 HG2 MET A 0 -8.733 11.787 0.930 1.00 0.00 H new ATOM 0 HG3 MET A 0 -7.070 11.441 1.364 1.00 0.00 H new ATOM 0 HE1 MET A 0 -4.934 13.542 -0.978 1.00 0.00 H new ATOM 0 HE2 MET A 0 -5.054 12.167 0.145 1.00 0.00 H new ATOM 0 HE3 MET A 0 -5.455 11.949 -1.575 1.00 0.00 H new ATOM 21 N LEU A 1 -7.453 8.739 -2.601 1.00 0.00 N ATOM 22 CA LEU A 1 -7.202 7.593 -3.460 1.00 0.00 C ATOM 23 C LEU A 1 -7.528 6.309 -2.696 1.00 0.00 C ATOM 24 O LEU A 1 -7.926 6.357 -1.532 1.00 0.00 O ATOM 25 CB LEU A 1 -5.747 7.592 -3.945 1.00 0.00 C ATOM 26 CG LEU A 1 -5.330 8.817 -4.766 1.00 0.00 C ATOM 27 CD1 LEU A 1 -3.834 8.771 -5.050 1.00 0.00 C ATOM 28 CD2 LEU A 1 -6.125 8.857 -6.062 1.00 0.00 C ATOM 0 H LEU A 1 -6.615 9.185 -2.228 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.842 7.652 -4.340 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.092 7.517 -3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.583 6.698 -4.547 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.541 9.723 -4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.547 9.646 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.285 8.767 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.598 7.867 -5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.827 9.729 -6.645 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.929 7.952 -6.637 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.189 8.919 -5.834 1.00 0.00 H new ATOM 40 N LYS A 2 -7.348 5.190 -3.381 1.00 0.00 N ATOM 41 CA LYS A 2 -7.656 3.897 -2.797 1.00 0.00 C ATOM 42 C LYS A 2 -6.432 2.985 -2.907 1.00 0.00 C ATOM 43 O LYS A 2 -5.736 2.997 -3.920 1.00 0.00 O ATOM 44 CB LYS A 2 -8.867 3.264 -3.484 1.00 0.00 C ATOM 45 CG LYS A 2 -10.094 4.164 -3.552 1.00 0.00 C ATOM 46 CD LYS A 2 -10.634 4.468 -2.163 1.00 0.00 C ATOM 47 CE LYS A 2 -11.918 5.284 -2.235 1.00 0.00 C ATOM 48 NZ LYS A 2 -11.719 6.571 -2.954 1.00 0.00 N ATOM 0 H LYS A 2 -6.992 5.152 -4.336 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.907 4.033 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.586 2.977 -4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.132 2.348 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.837 5.095 -4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.869 3.682 -4.148 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.823 3.535 -1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.885 5.015 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.690 4.702 -2.739 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.278 5.484 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.540 7.189 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.860 7.038 -2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.617 6.387 -3.973 1.00 0.00 H new ATOM 62 N CYS A 3 -6.208 2.217 -1.850 1.00 0.00 N ATOM 63 CA CYS A 3 -5.198 1.173 -1.885 1.00 0.00 C ATOM 64 C CYS A 3 -5.861 -0.147 -1.486 1.00 0.00 C ATOM 65 O CYS A 3 -6.929 -0.152 -0.876 1.00 0.00 O ATOM 66 CB CYS A 3 -4.009 1.508 -0.984 1.00 0.00 C ATOM 67 SG CYS A 3 -3.142 3.065 -1.408 1.00 0.00 S ATOM 0 H CYS A 3 -6.708 2.297 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.793 1.087 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.358 1.572 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.294 0.686 -1.028 1.00 0.00 H new ATOM 73 N ASN A 4 -5.198 -1.237 -1.846 1.00 0.00 N ATOM 74 CA ASN A 4 -5.707 -2.561 -1.532 1.00 0.00 C ATOM 75 C ASN A 4 -5.333 -2.917 -0.091 1.00 0.00 C ATOM 76 O ASN A 4 -4.390 -2.358 0.465 1.00 0.00 O ATOM 77 CB ASN A 4 -5.190 -3.609 -2.500 1.00 0.00 C ATOM 78 CG ASN A 4 -5.797 -3.518 -3.873 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.862 -2.919 -4.064 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.169 -4.177 -4.813 1.00 0.00 N ATOM 0 H ASN A 4 -4.313 -1.230 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.792 -2.547 -1.633 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.108 -3.510 -2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.389 -4.599 -2.090 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.556 -4.213 -5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.293 -4.654 -4.603 1.00 0.00 H new ATOM 87 N LYS A 5 -6.092 -3.847 0.472 1.00 0.00 N ATOM 88 CA LYS A 5 -5.855 -4.280 1.837 1.00 0.00 C ATOM 89 C LYS A 5 -6.016 -5.799 1.921 1.00 0.00 C ATOM 90 O LYS A 5 -5.037 -6.537 1.828 1.00 0.00 O ATOM 91 CB LYS A 5 -6.812 -3.580 2.804 1.00 0.00 C ATOM 92 CG LYS A 5 -6.619 -3.959 4.266 1.00 0.00 C ATOM 93 CD LYS A 5 -7.627 -3.252 5.158 1.00 0.00 C ATOM 94 CE LYS A 5 -9.035 -3.782 4.934 1.00 0.00 C ATOM 95 NZ LYS A 5 -10.006 -3.214 5.910 1.00 0.00 N ATOM 0 H LYS A 5 -6.871 -4.312 0.006 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.839 -4.011 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.688 -2.502 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.837 -3.812 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.723 -5.038 4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.608 -3.701 4.580 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.348 -3.387 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.604 -2.181 4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.356 -3.541 3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.031 -4.869 5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.953 -3.601 5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.714 -3.465 6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.030 -2.179 5.814 1.00 0.00 H new ATOM 109 N LEU A 6 -7.259 -6.222 2.093 1.00 0.00 N ATOM 110 CA LEU A 6 -7.553 -7.635 2.264 1.00 0.00 C ATOM 111 C LEU A 6 -7.973 -8.230 0.917 1.00 0.00 C ATOM 112 O LEU A 6 -8.732 -7.609 0.172 1.00 0.00 O ATOM 113 CB LEU A 6 -8.649 -7.836 3.319 1.00 0.00 C ATOM 114 CG LEU A 6 -9.002 -9.297 3.622 1.00 0.00 C ATOM 115 CD1 LEU A 6 -7.821 -9.995 4.283 1.00 0.00 C ATOM 116 CD2 LEU A 6 -10.229 -9.348 4.520 1.00 0.00 C ATOM 0 H LEU A 6 -8.075 -5.611 2.118 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.659 -8.150 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.332 -7.356 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.551 -7.322 2.986 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.227 -9.816 2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.083 -11.032 4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.961 -9.967 3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.573 -9.487 5.215 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.480 -10.387 4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.019 -8.825 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.069 -8.869 4.016 1.00 0.00 H new ATOM 128 N VAL A 7 -7.464 -9.420 0.647 1.00 0.00 N ATOM 129 CA VAL A 7 -7.847 -10.144 -0.554 1.00 0.00 C ATOM 130 C VAL A 7 -9.341 -10.471 -0.493 1.00 0.00 C ATOM 131 O VAL A 7 -9.907 -10.599 0.591 1.00 0.00 O ATOM 132 CB VAL A 7 -7.037 -11.442 -0.726 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.554 -11.130 -0.869 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.272 -12.377 0.451 1.00 0.00 C ATOM 0 H VAL A 7 -6.788 -9.903 1.239 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.635 -9.508 -1.413 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.374 -11.940 -1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.997 -12.059 -0.990 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.398 -10.497 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.204 -10.610 0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.692 -13.289 0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.962 -11.886 1.373 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.331 -12.627 0.512 1.00 0.00 H new ATOM 144 N PRO A 8 -9.951 -10.599 -1.701 1.00 0.00 N ATOM 145 CA PRO A 8 -9.197 -10.470 -2.936 1.00 0.00 C ATOM 146 C PRO A 8 -9.054 -9.002 -3.340 1.00 0.00 C ATOM 147 O PRO A 8 -7.982 -8.575 -3.768 1.00 0.00 O ATOM 148 CB PRO A 8 -10.012 -11.276 -3.954 1.00 0.00 C ATOM 149 CG PRO A 8 -11.426 -11.111 -3.511 1.00 0.00 C ATOM 150 CD PRO A 8 -11.365 -11.016 -2.010 1.00 0.00 C ATOM 0 HA PRO A 8 -8.175 -10.839 -2.853 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.866 -10.900 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.717 -12.325 -3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.871 -10.215 -3.944 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.038 -11.956 -3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.082 -10.288 -1.631 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.605 -11.972 -1.544 1.00 0.00 H new ATOM 158 N ILE A 9 -10.148 -8.270 -3.191 1.00 0.00 N ATOM 159 CA ILE A 9 -10.266 -6.964 -3.816 1.00 0.00 C ATOM 160 C ILE A 9 -10.389 -5.893 -2.729 1.00 0.00 C ATOM 161 O ILE A 9 -10.183 -4.710 -2.992 1.00 0.00 O ATOM 162 CB ILE A 9 -11.417 -6.953 -4.824 1.00 0.00 C ATOM 163 CG1 ILE A 9 -11.214 -8.022 -5.898 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.603 -5.560 -5.430 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.911 -7.790 -6.666 1.00 0.00 C ATOM 0 H ILE A 9 -10.961 -8.557 -2.646 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.369 -6.734 -4.391 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.337 -7.199 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.196 -9.009 -5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.055 -8.010 -6.591 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.427 -5.580 -6.143 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.826 -4.845 -4.638 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.688 -5.261 -5.942 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.792 -8.565 -7.423 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.942 -6.813 -7.148 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.069 -7.827 -5.974 1.00 0.00 H new ATOM 177 N ALA A 10 -10.728 -6.348 -1.531 1.00 0.00 N ATOM 178 CA ALA A 10 -11.015 -5.435 -0.439 1.00 0.00 C ATOM 179 C ALA A 10 -9.956 -4.330 -0.410 1.00 0.00 C ATOM 180 O ALA A 10 -8.762 -4.606 -0.506 1.00 0.00 O ATOM 181 CB ALA A 10 -11.078 -6.215 0.877 1.00 0.00 C ATOM 0 H ALA A 10 -10.810 -7.337 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.985 -4.959 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.293 -5.529 1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.865 -6.967 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.121 -6.705 1.056 1.00 0.00 H new ATOM 187 N TYR A 11 -10.434 -3.101 -0.278 1.00 0.00 N ATOM 188 CA TYR A 11 -9.559 -1.944 -0.375 1.00 0.00 C ATOM 189 C TYR A 11 -9.831 -0.956 0.764 1.00 0.00 C ATOM 190 O TYR A 11 -10.852 -1.053 1.443 1.00 0.00 O ATOM 191 CB TYR A 11 -9.736 -1.255 -1.730 1.00 0.00 C ATOM 192 CG TYR A 11 -11.125 -0.699 -1.958 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.422 0.622 -1.658 1.00 0.00 C ATOM 194 CD2 TYR A 11 -12.134 -1.497 -2.476 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.688 1.134 -1.863 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.403 -0.995 -2.688 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.677 0.321 -2.380 1.00 0.00 C ATOM 198 OH TYR A 11 -14.939 0.827 -2.589 1.00 0.00 O ATOM 0 H TYR A 11 -11.415 -2.881 -0.105 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.529 -2.289 -0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -9.013 -0.444 -1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.506 -1.968 -2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.650 1.262 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.924 -2.528 -2.718 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.903 2.164 -1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.177 -1.630 -3.093 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.516 0.126 -2.958 1.00 0.00 H new ATOM 208 N LYS A 12 -8.897 -0.033 0.936 1.00 0.00 N ATOM 209 CA LYS A 12 -9.004 0.948 2.002 1.00 0.00 C ATOM 210 C LYS A 12 -8.925 2.355 1.404 1.00 0.00 C ATOM 211 O LYS A 12 -8.279 2.563 0.379 1.00 0.00 O ATOM 212 CB LYS A 12 -7.906 0.741 3.046 1.00 0.00 C ATOM 213 CG LYS A 12 -6.570 0.289 2.472 1.00 0.00 C ATOM 214 CD LYS A 12 -5.604 -0.119 3.575 1.00 0.00 C ATOM 215 CE LYS A 12 -5.166 1.083 4.401 1.00 0.00 C ATOM 216 NZ LYS A 12 -4.233 0.697 5.494 1.00 0.00 N ATOM 0 H LYS A 12 -8.063 0.056 0.356 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.963 0.825 2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.757 1.674 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.245 0.001 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.728 -0.551 1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.133 1.096 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.079 -0.855 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.729 -0.599 3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.682 1.812 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.043 1.569 4.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.959 1.544 6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.703 0.020 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.384 0.256 5.086 1.00 0.00 H new ATOM 230 N THR A 13 -9.593 3.285 2.072 1.00 0.00 N ATOM 231 CA THR A 13 -9.563 4.675 1.650 1.00 0.00 C ATOM 232 C THR A 13 -8.327 5.379 2.213 1.00 0.00 C ATOM 233 O THR A 13 -8.108 5.380 3.422 1.00 0.00 O ATOM 234 CB THR A 13 -10.831 5.429 2.097 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.988 4.803 1.525 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.772 6.882 1.651 1.00 0.00 C ATOM 0 H THR A 13 -10.158 3.103 2.902 1.00 0.00 H new ATOM 0 HA THR A 13 -9.522 4.683 0.561 1.00 0.00 H new ATOM 0 HB THR A 13 -10.892 5.396 3.185 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.794 5.282 1.811 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.675 7.399 1.975 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.900 7.363 2.093 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.699 6.926 0.564 1.00 0.00 H new ATOM 244 N CYS A 14 -7.555 5.960 1.309 1.00 0.00 N ATOM 245 CA CYS A 14 -6.288 6.567 1.686 1.00 0.00 C ATOM 246 C CYS A 14 -6.583 7.816 2.517 1.00 0.00 C ATOM 247 O CYS A 14 -7.573 8.505 2.279 1.00 0.00 O ATOM 248 CB CYS A 14 -5.426 6.884 0.461 1.00 0.00 C ATOM 249 SG CYS A 14 -4.787 5.418 -0.428 1.00 0.00 S ATOM 0 H CYS A 14 -7.781 6.024 0.316 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.708 5.864 2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.013 7.485 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.581 7.496 0.777 1.00 0.00 H new ATOM 255 N PRO A 15 -5.680 8.078 3.501 1.00 0.00 N ATOM 256 CA PRO A 15 -5.783 9.280 4.310 1.00 0.00 C ATOM 257 C PRO A 15 -5.357 10.514 3.514 1.00 0.00 C ATOM 258 O PRO A 15 -4.585 10.410 2.563 1.00 0.00 O ATOM 259 CB PRO A 15 -4.858 9.007 5.500 1.00 0.00 C ATOM 260 CG PRO A 15 -3.785 8.134 4.944 1.00 0.00 C ATOM 261 CD PRO A 15 -4.471 7.256 3.931 1.00 0.00 C ATOM 0 HA PRO A 15 -6.803 9.492 4.632 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.448 9.932 5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.391 8.513 6.312 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.996 8.727 4.481 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.317 7.538 5.728 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.818 7.032 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.769 6.302 4.365 1.00 0.00 H new ATOM 269 N GLU A 16 -5.878 11.659 3.932 1.00 0.00 N ATOM 270 CA GLU A 16 -5.524 12.919 3.302 1.00 0.00 C ATOM 271 C GLU A 16 -4.011 13.139 3.369 1.00 0.00 C ATOM 272 O GLU A 16 -3.397 12.939 4.416 1.00 0.00 O ATOM 273 CB GLU A 16 -6.265 14.080 3.968 1.00 0.00 C ATOM 274 CG GLU A 16 -5.990 15.441 3.343 1.00 0.00 C ATOM 275 CD GLU A 16 -6.790 16.522 4.016 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.537 16.212 4.913 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.573 17.671 3.711 1.00 0.00 O ATOM 0 H GLU A 16 -6.544 11.740 4.701 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.823 12.879 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.336 13.884 3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.989 14.115 5.022 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.927 15.671 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.234 15.412 2.281 1.00 0.00 H new ATOM 285 N GLY A 17 -3.453 13.547 2.239 1.00 0.00 N ATOM 286 CA GLY A 17 -2.031 13.839 2.170 1.00 0.00 C ATOM 287 C GLY A 17 -1.256 12.653 1.593 1.00 0.00 C ATOM 288 O GLY A 17 -0.139 12.816 1.104 1.00 0.00 O ATOM 0 H GLY A 17 -3.959 13.682 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.867 14.721 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.655 14.074 3.166 1.00 0.00 H new ATOM 292 N LYS A 18 -1.877 11.486 1.671 1.00 0.00 N ATOM 293 CA LYS A 18 -1.277 10.281 1.126 1.00 0.00 C ATOM 294 C LYS A 18 -1.779 10.067 -0.304 1.00 0.00 C ATOM 295 O LYS A 18 -2.895 10.465 -0.637 1.00 0.00 O ATOM 296 CB LYS A 18 -1.600 9.069 2.001 1.00 0.00 C ATOM 297 CG LYS A 18 -0.861 9.039 3.332 1.00 0.00 C ATOM 298 CD LYS A 18 -1.114 10.306 4.134 1.00 0.00 C ATOM 299 CE LYS A 18 0.166 11.104 4.330 1.00 0.00 C ATOM 300 NZ LYS A 18 0.052 12.075 5.453 1.00 0.00 N ATOM 0 H LYS A 18 -2.790 11.349 2.104 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.193 10.398 1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.673 9.051 2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.361 8.162 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.181 8.171 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.208 8.926 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.853 10.921 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.535 10.046 5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.993 10.421 4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.404 11.639 3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.946 12.598 5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.720 12.744 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.149 11.563 6.336 1.00 0.00 H new ATOM 314 N ASN A 19 -0.935 9.438 -1.107 1.00 0.00 N ATOM 315 CA ASN A 19 -1.190 9.339 -2.534 1.00 0.00 C ATOM 316 C ASN A 19 -0.874 7.919 -3.007 1.00 0.00 C ATOM 317 O ASN A 19 -1.670 7.307 -3.720 1.00 0.00 O ATOM 318 CB ASN A 19 -0.394 10.363 -3.321 1.00 0.00 C ATOM 319 CG ASN A 19 -0.641 10.311 -4.804 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.257 9.352 -5.485 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.205 11.372 -5.320 1.00 0.00 N ATOM 0 H ASN A 19 -0.072 8.991 -0.796 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.243 9.554 -2.713 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.640 11.360 -2.955 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.668 10.207 -3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.346 11.435 -6.328 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.504 12.136 -4.714 1.00 0.00 H new ATOM 328 N LEU A 20 0.287 7.437 -2.592 1.00 0.00 N ATOM 329 CA LEU A 20 0.857 6.241 -3.189 1.00 0.00 C ATOM 330 C LEU A 20 0.290 5.005 -2.489 1.00 0.00 C ATOM 331 O LEU A 20 -0.113 5.075 -1.329 1.00 0.00 O ATOM 332 CB LEU A 20 2.388 6.270 -3.096 1.00 0.00 C ATOM 333 CG LEU A 20 3.048 7.561 -3.596 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.552 7.499 -3.372 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.730 7.758 -5.071 1.00 0.00 C ATOM 0 H LEU A 20 0.849 7.853 -1.849 1.00 0.00 H new ATOM 0 HA LEU A 20 0.590 6.203 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.676 6.113 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.787 5.432 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 20 2.655 8.410 -3.037 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.011 8.420 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.757 7.381 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.966 6.651 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.200 8.676 -5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.112 6.911 -5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.650 7.828 -5.204 1.00 0.00 H new ATOM 347 N CYS A 21 0.272 3.904 -3.222 1.00 0.00 N ATOM 348 CA CYS A 21 -0.163 2.636 -2.661 1.00 0.00 C ATOM 349 C CYS A 21 1.047 1.702 -2.588 1.00 0.00 C ATOM 350 O CYS A 21 1.745 1.506 -3.581 1.00 0.00 O ATOM 351 CB CYS A 21 -1.309 2.023 -3.470 1.00 0.00 C ATOM 352 SG CYS A 21 -2.880 2.958 -3.403 1.00 0.00 S ATOM 0 H CYS A 21 0.552 3.862 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.558 2.796 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.996 1.939 -4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.489 1.010 -3.109 1.00 0.00 H new ATOM 358 N TYR A 22 1.259 1.151 -1.401 1.00 0.00 N ATOM 359 CA TYR A 22 2.418 0.308 -1.163 1.00 0.00 C ATOM 360 C TYR A 22 1.996 -1.093 -0.720 1.00 0.00 C ATOM 361 O TYR A 22 0.879 -1.288 -0.244 1.00 0.00 O ATOM 362 CB TYR A 22 3.331 0.944 -0.113 1.00 0.00 C ATOM 363 CG TYR A 22 2.787 0.874 1.297 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.026 -0.232 2.099 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.035 1.915 1.822 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.531 -0.302 3.386 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.536 1.857 3.108 1.00 0.00 C ATOM 368 CZ TYR A 22 1.786 0.746 3.888 1.00 0.00 C ATOM 369 OH TYR A 22 1.291 0.683 5.171 1.00 0.00 O ATOM 0 H TYR A 22 0.647 1.272 -0.594 1.00 0.00 H new ATOM 0 HA TYR A 22 2.968 0.216 -2.100 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.302 0.449 -0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.498 1.989 -0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.610 -1.053 1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.837 2.786 1.214 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.726 -1.172 3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.953 2.677 3.502 1.00 0.00 H new ATOM 0 HH TYR A 22 0.790 1.502 5.369 1.00 0.00 H new ATOM 379 N LYS A 23 2.912 -2.036 -0.894 1.00 0.00 N ATOM 380 CA LYS A 23 2.736 -3.364 -0.331 1.00 0.00 C ATOM 381 C LYS A 23 4.028 -3.790 0.370 1.00 0.00 C ATOM 382 O LYS A 23 5.116 -3.380 -0.024 1.00 0.00 O ATOM 383 CB LYS A 23 2.351 -4.370 -1.417 1.00 0.00 C ATOM 384 CG LYS A 23 3.378 -4.516 -2.532 1.00 0.00 C ATOM 385 CD LYS A 23 2.932 -5.540 -3.565 1.00 0.00 C ATOM 386 CE LYS A 23 1.464 -5.362 -3.925 1.00 0.00 C ATOM 387 NZ LYS A 23 1.022 -6.338 -4.958 1.00 0.00 N ATOM 0 H LYS A 23 3.778 -1.906 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 23 1.924 -3.339 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.195 -5.344 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.399 -4.068 -1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.532 -3.552 -3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.337 -4.817 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.543 -5.443 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.094 -6.545 -3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.854 -5.480 -3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.300 -4.348 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.007 -6.263 -5.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.501 -6.132 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.262 -7.302 -4.650 1.00 0.00 H new ATOM 401 N MET A 24 3.861 -4.608 1.399 1.00 0.00 N ATOM 402 CA MET A 24 4.994 -5.054 2.192 1.00 0.00 C ATOM 403 C MET A 24 5.248 -6.549 1.995 1.00 0.00 C ATOM 404 O MET A 24 4.306 -7.341 1.947 1.00 0.00 O ATOM 405 CB MET A 24 4.757 -4.742 3.669 1.00 0.00 C ATOM 406 CG MET A 24 4.693 -3.257 3.996 1.00 0.00 C ATOM 407 SD MET A 24 4.286 -2.944 5.725 1.00 0.00 S ATOM 408 CE MET A 24 5.626 -3.800 6.549 1.00 0.00 C ATOM 0 H MET A 24 2.958 -4.973 1.702 1.00 0.00 H new ATOM 0 HA MET A 24 5.880 -4.516 1.855 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.824 -5.211 3.982 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.555 -5.197 4.256 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.653 -2.796 3.763 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.948 -2.780 3.359 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.894 -3.264 7.460 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.310 -4.812 6.803 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.490 -3.846 5.887 1.00 0.00 H new ATOM 418 N PHE A 25 6.523 -6.891 1.885 1.00 0.00 N ATOM 419 CA PHE A 25 6.920 -8.288 1.813 1.00 0.00 C ATOM 420 C PHE A 25 7.735 -8.689 3.043 1.00 0.00 C ATOM 421 O PHE A 25 8.190 -7.833 3.799 1.00 0.00 O ATOM 422 CB PHE A 25 7.720 -8.548 0.535 1.00 0.00 C ATOM 423 CG PHE A 25 6.945 -8.300 -0.726 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.881 -7.030 -1.280 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.276 -9.335 -1.362 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.167 -6.801 -2.441 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.563 -9.109 -2.524 1.00 0.00 C ATOM 428 CZ PHE A 25 5.509 -7.840 -3.063 1.00 0.00 C ATOM 0 H PHE A 25 7.295 -6.226 1.844 1.00 0.00 H new ATOM 0 HA PHE A 25 6.017 -8.898 1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.606 -7.913 0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.068 -9.581 0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.395 -6.211 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.313 -10.330 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.125 -5.807 -2.861 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.049 -9.925 -3.010 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.952 -7.661 -3.971 1.00 0.00 H new ATOM 438 N MET A 26 7.896 -9.995 3.207 1.00 0.00 N ATOM 439 CA MET A 26 8.905 -10.517 4.112 1.00 0.00 C ATOM 440 C MET A 26 9.951 -11.338 3.354 1.00 0.00 C ATOM 441 O MET A 26 9.614 -12.078 2.432 1.00 0.00 O ATOM 442 CB MET A 26 8.246 -11.363 5.199 1.00 0.00 C ATOM 443 CG MET A 26 7.306 -10.591 6.115 1.00 0.00 C ATOM 444 SD MET A 26 6.548 -11.637 7.374 1.00 0.00 S ATOM 445 CE MET A 26 5.550 -10.438 8.253 1.00 0.00 C ATOM 0 H MET A 26 7.344 -10.706 2.728 1.00 0.00 H new ATOM 0 HA MET A 26 9.415 -9.675 4.580 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.689 -12.171 4.725 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.025 -11.825 5.805 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.858 -9.786 6.601 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.524 -10.125 5.516 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.292 -10.831 9.236 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.112 -9.511 8.368 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.638 -10.241 7.690 1.00 0.00 H new ATOM 455 N MET A 27 11.198 -11.179 3.773 1.00 0.00 N ATOM 456 CA MET A 27 12.311 -11.776 3.053 1.00 0.00 C ATOM 457 C MET A 27 12.024 -13.240 2.718 1.00 0.00 C ATOM 458 O MET A 27 12.471 -13.745 1.689 1.00 0.00 O ATOM 459 CB MET A 27 13.593 -11.658 3.875 1.00 0.00 C ATOM 460 CG MET A 27 14.194 -10.260 3.906 1.00 0.00 C ATOM 461 SD MET A 27 14.641 -9.659 2.264 1.00 0.00 S ATOM 462 CE MET A 27 15.997 -10.756 1.860 1.00 0.00 C ATOM 0 H MET A 27 11.462 -10.646 4.601 1.00 0.00 H new ATOM 0 HA MET A 27 12.442 -11.235 2.116 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.385 -11.973 4.897 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.333 -12.350 3.472 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.480 -9.572 4.359 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.080 -10.264 4.541 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.550 -10.354 1.011 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.663 -10.843 2.718 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.605 -11.740 1.604 1.00 0.00 H new ATOM 472 N SER A 28 11.279 -13.882 3.607 1.00 0.00 N ATOM 473 CA SER A 28 10.819 -15.238 3.358 1.00 0.00 C ATOM 474 C SER A 28 9.862 -15.255 2.165 1.00 0.00 C ATOM 475 O SER A 28 10.151 -15.869 1.139 1.00 0.00 O ATOM 476 CB SER A 28 10.149 -15.803 4.596 1.00 0.00 C ATOM 477 OG SER A 28 9.692 -17.113 4.396 1.00 0.00 O ATOM 0 H SER A 28 10.983 -13.488 4.500 1.00 0.00 H new ATOM 0 HA SER A 28 11.678 -15.866 3.121 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.853 -15.788 5.428 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.310 -15.166 4.877 1.00 0.00 H new ATOM 0 HG SER A 28 9.269 -17.441 5.217 1.00 0.00 H new ATOM 483 N ASP A 29 8.739 -14.573 2.339 1.00 0.00 N ATOM 484 CA ASP A 29 7.689 -14.590 1.333 1.00 0.00 C ATOM 485 C ASP A 29 7.816 -13.348 0.450 1.00 0.00 C ATOM 486 O ASP A 29 7.130 -12.351 0.673 1.00 0.00 O ATOM 487 CB ASP A 29 6.306 -14.651 1.986 1.00 0.00 C ATOM 488 CG ASP A 29 5.155 -14.832 1.006 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.413 -14.947 -0.169 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.046 -15.011 1.449 1.00 0.00 O ATOM 0 H ASP A 29 8.533 -14.005 3.161 1.00 0.00 H new ATOM 0 HA ASP A 29 7.801 -15.482 0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.291 -15.474 2.701 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.144 -13.734 2.552 1.00 0.00 H new ATOM 496 N LEU A 30 8.699 -13.447 -0.533 1.00 0.00 N ATOM 497 CA LEU A 30 8.853 -12.383 -1.511 1.00 0.00 C ATOM 498 C LEU A 30 7.726 -12.477 -2.542 1.00 0.00 C ATOM 499 O LEU A 30 7.433 -11.506 -3.237 1.00 0.00 O ATOM 500 CB LEU A 30 10.226 -12.467 -2.189 1.00 0.00 C ATOM 501 CG LEU A 30 11.352 -11.708 -1.477 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.874 -11.216 -0.118 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.563 -12.618 -1.325 1.00 0.00 C ATOM 0 H LEU A 30 9.315 -14.248 -0.673 1.00 0.00 H new ATOM 0 HA LEU A 30 8.793 -11.418 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.511 -13.516 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.136 -12.083 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 30 11.637 -10.841 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.682 -10.678 0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.022 -10.549 -0.251 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.575 -12.068 0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.363 -12.078 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.288 -13.494 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.906 -12.935 -2.310 1.00 0.00 H new ATOM 515 N THR A 31 7.127 -13.659 -2.610 1.00 0.00 N ATOM 516 CA THR A 31 6.161 -13.947 -3.656 1.00 0.00 C ATOM 517 C THR A 31 4.857 -13.189 -3.402 1.00 0.00 C ATOM 518 O THR A 31 4.289 -12.599 -4.320 1.00 0.00 O ATOM 519 CB THR A 31 5.867 -15.456 -3.755 1.00 0.00 C ATOM 520 OG1 THR A 31 7.076 -16.162 -4.059 1.00 0.00 O ATOM 521 CG2 THR A 31 4.839 -15.728 -4.844 1.00 0.00 C ATOM 0 H THR A 31 7.293 -14.426 -1.958 1.00 0.00 H new ATOM 0 HA THR A 31 6.596 -13.619 -4.600 1.00 0.00 H new ATOM 0 HB THR A 31 5.469 -15.797 -2.799 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.888 -17.122 -4.120 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.643 -16.799 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.914 -15.202 -4.610 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.223 -15.379 -5.802 1.00 0.00 H new ATOM 529 N ILE A 32 4.418 -13.232 -2.152 1.00 0.00 N ATOM 530 CA ILE A 32 3.132 -12.663 -1.791 1.00 0.00 C ATOM 531 C ILE A 32 3.326 -11.653 -0.658 1.00 0.00 C ATOM 532 O ILE A 32 3.888 -11.986 0.385 1.00 0.00 O ATOM 533 CB ILE A 32 2.127 -13.745 -1.358 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.803 -14.674 -2.532 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.858 -13.106 -0.816 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.133 -13.977 -3.694 1.00 0.00 C ATOM 0 H ILE A 32 4.931 -13.652 -1.377 1.00 0.00 H new ATOM 0 HA ILE A 32 2.723 -12.168 -2.671 1.00 0.00 H new ATOM 0 HB ILE A 32 2.579 -14.339 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.725 -15.138 -2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.156 -15.477 -2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.158 -13.885 -0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.103 -12.485 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.402 -12.489 -1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.935 -14.699 -4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.193 -13.537 -3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.787 -13.192 -4.074 1.00 0.00 H new ATOM 548 N PRO A 33 2.837 -10.410 -0.905 1.00 0.00 N ATOM 549 CA PRO A 33 2.923 -9.357 0.095 1.00 0.00 C ATOM 550 C PRO A 33 1.940 -9.610 1.239 1.00 0.00 C ATOM 551 O PRO A 33 0.960 -10.334 1.075 1.00 0.00 O ATOM 552 CB PRO A 33 2.595 -8.078 -0.681 1.00 0.00 C ATOM 553 CG PRO A 33 1.702 -8.532 -1.785 1.00 0.00 C ATOM 554 CD PRO A 33 2.203 -9.899 -2.167 1.00 0.00 C ATOM 0 HA PRO A 33 3.902 -9.299 0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.099 -7.344 -0.046 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.498 -7.606 -1.069 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.663 -8.571 -1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.745 -7.847 -2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.390 -10.546 -2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.922 -9.848 -2.985 1.00 0.00 H new ATOM 562 N VAL A 34 2.234 -8.994 2.377 1.00 0.00 N ATOM 563 CA VAL A 34 1.589 -9.373 3.621 1.00 0.00 C ATOM 564 C VAL A 34 0.757 -8.198 4.138 1.00 0.00 C ATOM 565 O VAL A 34 -0.180 -8.388 4.912 1.00 0.00 O ATOM 566 CB VAL A 34 2.610 -9.799 4.691 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.410 -11.003 4.216 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.540 -8.644 5.031 1.00 0.00 C ATOM 0 H VAL A 34 2.911 -8.235 2.461 1.00 0.00 H new ATOM 0 HA VAL A 34 0.947 -10.230 3.420 1.00 0.00 H new ATOM 0 HB VAL A 34 2.065 -10.080 5.592 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.127 -11.290 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.734 -11.835 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.943 -10.747 3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.255 -8.964 5.789 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.076 -8.333 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.956 -7.807 5.413 1.00 0.00 H new ATOM 578 N LYS A 35 1.131 -7.008 3.690 1.00 0.00 N ATOM 579 CA LYS A 35 0.435 -5.801 4.104 1.00 0.00 C ATOM 580 C LYS A 35 0.368 -4.828 2.926 1.00 0.00 C ATOM 581 O LYS A 35 1.322 -4.706 2.161 1.00 0.00 O ATOM 582 CB LYS A 35 1.132 -5.153 5.302 1.00 0.00 C ATOM 583 CG LYS A 35 0.969 -5.913 6.611 1.00 0.00 C ATOM 584 CD LYS A 35 1.462 -5.092 7.793 1.00 0.00 C ATOM 585 CE LYS A 35 0.419 -4.078 8.238 1.00 0.00 C ATOM 586 NZ LYS A 35 0.815 -3.385 9.493 1.00 0.00 N ATOM 0 H LYS A 35 1.906 -6.854 3.045 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.577 -6.062 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.195 -5.058 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.742 -4.143 5.431 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.080 -6.170 6.756 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.523 -6.851 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.704 -5.756 8.623 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.382 -4.574 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.270 -3.341 7.449 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.536 -4.582 8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.077 -2.703 9.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.933 -4.084 10.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.713 -2.882 9.343 1.00 0.00 H new ATOM 600 N ARG A 36 -0.772 -4.162 2.815 1.00 0.00 N ATOM 601 CA ARG A 36 -0.932 -3.112 1.823 1.00 0.00 C ATOM 602 C ARG A 36 -1.718 -1.938 2.413 1.00 0.00 C ATOM 603 O ARG A 36 -2.557 -2.127 3.292 1.00 0.00 O ATOM 604 CB ARG A 36 -1.562 -3.628 0.537 1.00 0.00 C ATOM 605 CG ARG A 36 -0.819 -4.779 -0.121 1.00 0.00 C ATOM 606 CD ARG A 36 -1.244 -6.126 0.341 1.00 0.00 C ATOM 607 NE ARG A 36 -2.664 -6.397 0.183 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.244 -6.794 -0.966 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.541 -6.931 -2.068 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.546 -7.018 -0.962 1.00 0.00 N ATOM 0 H ARG A 36 -1.594 -4.329 3.396 1.00 0.00 H new ATOM 0 HA ARG A 36 0.061 -2.754 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.582 -3.948 0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.629 -2.804 -0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.960 -4.717 -1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.248 -4.663 0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.680 -6.880 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.981 -6.235 1.393 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.263 -6.278 1.000 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.540 -6.736 -2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.997 -7.233 -2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.083 -6.889 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.014 -7.320 -1.817 1.00 0.00 H new ATOM 624 N GLY A 37 -1.416 -0.753 1.905 1.00 0.00 N ATOM 625 CA GLY A 37 -2.032 0.459 2.421 1.00 0.00 C ATOM 626 C GLY A 37 -1.549 1.689 1.649 1.00 0.00 C ATOM 627 O GLY A 37 -0.940 1.560 0.589 1.00 0.00 O ATOM 0 H GLY A 37 -0.754 -0.605 1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.117 0.381 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.793 0.571 3.478 1.00 0.00 H new ATOM 631 N CYS A 38 -1.838 2.853 2.212 1.00 0.00 N ATOM 632 CA CYS A 38 -1.537 4.105 1.541 1.00 0.00 C ATOM 633 C CYS A 38 -0.356 4.764 2.257 1.00 0.00 C ATOM 634 O CYS A 38 -0.147 4.542 3.449 1.00 0.00 O ATOM 635 CB CYS A 38 -2.820 4.919 1.719 1.00 0.00 C ATOM 636 SG CYS A 38 -4.305 4.131 1.053 1.00 0.00 S ATOM 0 H CYS A 38 -2.278 2.955 3.127 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.262 4.004 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.970 5.109 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.691 5.888 1.237 1.00 0.00 H new ATOM 642 N ILE A 39 0.381 5.564 1.501 1.00 0.00 N ATOM 643 CA ILE A 39 1.374 6.444 2.092 1.00 0.00 C ATOM 644 C ILE A 39 1.705 7.566 1.105 1.00 0.00 C ATOM 645 O ILE A 39 1.421 7.455 -0.086 1.00 0.00 O ATOM 646 CB ILE A 39 2.660 5.688 2.471 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.525 6.539 3.404 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.439 5.303 1.222 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.526 5.740 4.207 1.00 0.00 C ATOM 0 H ILE A 39 0.310 5.621 0.485 1.00 0.00 H new ATOM 0 HA ILE A 39 0.955 6.858 3.009 1.00 0.00 H new ATOM 0 HB ILE A 39 2.382 4.775 2.997 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.059 7.282 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.876 7.084 4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.345 4.769 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.823 4.661 0.593 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.708 6.203 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.101 6.412 4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.999 5.015 4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.201 5.216 3.530 1.00 0.00 H new ATOM 661 N ASP A 40 2.301 8.623 1.640 1.00 0.00 N ATOM 662 CA ASP A 40 2.681 9.762 0.819 1.00 0.00 C ATOM 663 C ASP A 40 4.093 9.541 0.272 1.00 0.00 C ATOM 664 O ASP A 40 4.337 9.725 -0.919 1.00 0.00 O ATOM 665 CB ASP A 40 2.609 11.062 1.623 1.00 0.00 C ATOM 666 CG ASP A 40 3.371 11.032 2.941 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.784 9.968 3.340 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.672 12.082 3.455 1.00 0.00 O ATOM 0 H ASP A 40 2.530 8.715 2.630 1.00 0.00 H new ATOM 0 HA ASP A 40 1.983 9.851 -0.013 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.999 11.875 1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.563 11.290 1.828 1.00 0.00 H new ATOM 674 N VAL A 41 4.986 9.149 1.170 1.00 0.00 N ATOM 675 CA VAL A 41 6.375 8.933 0.798 1.00 0.00 C ATOM 676 C VAL A 41 6.711 7.448 0.941 1.00 0.00 C ATOM 677 O VAL A 41 6.474 6.851 1.990 1.00 0.00 O ATOM 678 CB VAL A 41 7.338 9.770 1.661 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.780 9.514 1.250 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.008 11.250 1.545 1.00 0.00 C ATOM 0 H VAL A 41 4.775 8.976 2.153 1.00 0.00 H new ATOM 0 HA VAL A 41 6.501 9.251 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 41 7.217 9.470 2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.447 10.113 1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.014 8.458 1.382 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.914 9.787 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.698 11.826 2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.102 11.563 0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.987 11.423 1.885 1.00 0.00 H new ATOM 690 N CYS A 42 7.258 6.893 -0.131 1.00 0.00 N ATOM 691 CA CYS A 42 7.494 5.461 -0.193 1.00 0.00 C ATOM 692 C CYS A 42 8.617 5.114 0.785 1.00 0.00 C ATOM 693 O CYS A 42 9.717 5.661 0.693 1.00 0.00 O ATOM 694 CB CYS A 42 7.816 5.000 -1.617 1.00 0.00 C ATOM 695 SG CYS A 42 7.976 3.188 -1.823 1.00 0.00 S ATOM 0 H CYS A 42 7.544 7.409 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 42 6.587 4.930 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.033 5.359 -2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.747 5.471 -1.934 1.00 0.00 H new ATOM 701 N PRO A 43 8.295 4.186 1.726 1.00 0.00 N ATOM 702 CA PRO A 43 9.262 3.772 2.729 1.00 0.00 C ATOM 703 C PRO A 43 10.385 2.945 2.101 1.00 0.00 C ATOM 704 O PRO A 43 10.134 2.099 1.243 1.00 0.00 O ATOM 705 CB PRO A 43 8.433 2.960 3.730 1.00 0.00 C ATOM 706 CG PRO A 43 7.275 2.462 2.936 1.00 0.00 C ATOM 707 CD PRO A 43 6.980 3.548 1.936 1.00 0.00 C ATOM 0 HA PRO A 43 9.766 4.612 3.207 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.011 2.136 4.149 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.105 3.577 4.567 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.515 1.523 2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.413 2.272 3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.578 3.141 1.008 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.246 4.257 2.318 1.00 0.00 H new ATOM 715 N LYS A 44 11.600 3.219 2.551 1.00 0.00 N ATOM 716 CA LYS A 44 12.767 2.531 2.024 1.00 0.00 C ATOM 717 C LYS A 44 12.746 1.073 2.489 1.00 0.00 C ATOM 718 O LYS A 44 12.107 0.745 3.488 1.00 0.00 O ATOM 719 CB LYS A 44 14.055 3.224 2.469 1.00 0.00 C ATOM 720 CG LYS A 44 14.249 4.622 1.896 1.00 0.00 C ATOM 721 CD LYS A 44 15.546 5.247 2.389 1.00 0.00 C ATOM 722 CE LYS A 44 15.765 6.622 1.776 1.00 0.00 C ATOM 723 NZ LYS A 44 17.029 7.248 2.253 1.00 0.00 N ATOM 0 H LYS A 44 11.802 3.908 3.275 1.00 0.00 H new ATOM 0 HA LYS A 44 12.737 2.561 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.062 3.287 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.904 2.605 2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.257 4.573 0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.407 5.254 2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.522 5.331 3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.384 4.597 2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.790 6.535 0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.923 7.269 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.141 8.183 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.995 7.354 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.835 6.644 1.993 1.00 0.00 H new ATOM 737 N ASN A 45 13.452 0.238 1.744 1.00 0.00 N ATOM 738 CA ASN A 45 13.427 -1.193 1.994 1.00 0.00 C ATOM 739 C ASN A 45 14.249 -1.501 3.247 1.00 0.00 C ATOM 740 O ASN A 45 15.275 -0.868 3.491 1.00 0.00 O ATOM 741 CB ASN A 45 13.938 -1.985 0.804 1.00 0.00 C ATOM 742 CG ASN A 45 13.051 -1.894 -0.408 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.845 -1.642 -0.302 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.624 -2.182 -1.549 1.00 0.00 N ATOM 0 H ASN A 45 14.046 0.524 0.966 1.00 0.00 H new ATOM 0 HA ASN A 45 12.392 -1.497 2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 45 14.934 -1.628 0.542 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.039 -3.031 1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.071 -2.206 -2.406 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.624 -2.382 -1.581 1.00 0.00 H new ATOM 751 N SER A 46 13.768 -2.474 4.008 1.00 0.00 N ATOM 752 CA SER A 46 14.471 -2.907 5.202 1.00 0.00 C ATOM 753 C SER A 46 15.039 -4.313 4.996 1.00 0.00 C ATOM 754 O SER A 46 14.819 -4.928 3.955 1.00 0.00 O ATOM 755 CB SER A 46 13.544 -2.869 6.402 1.00 0.00 C ATOM 756 OG SER A 46 12.524 -3.826 6.308 1.00 0.00 O ATOM 0 H SER A 46 12.899 -2.974 3.820 1.00 0.00 H new ATOM 0 HA SER A 46 15.300 -2.225 5.392 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.120 -3.041 7.311 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.103 -1.876 6.488 1.00 0.00 H new ATOM 0 HG SER A 46 12.412 -4.094 5.372 1.00 0.00 H new ATOM 762 N LEU A 47 15.759 -4.781 6.005 1.00 0.00 N ATOM 763 CA LEU A 47 16.420 -6.071 5.920 1.00 0.00 C ATOM 764 C LEU A 47 15.383 -7.184 6.097 1.00 0.00 C ATOM 765 O LEU A 47 15.565 -8.291 5.596 1.00 0.00 O ATOM 766 CB LEU A 47 17.529 -6.180 6.972 1.00 0.00 C ATOM 767 CG LEU A 47 18.686 -5.187 6.808 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.652 -5.310 7.978 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.400 -5.451 5.490 1.00 0.00 C ATOM 0 H LEU A 47 15.899 -4.288 6.887 1.00 0.00 H new ATOM 0 HA LEU A 47 16.885 -6.174 4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.087 -6.038 7.958 1.00 0.00 H new ATOM 0 HB3 LEU A 47 17.934 -7.192 6.946 1.00 0.00 H new ATOM 0 HG LEU A 47 18.292 -4.171 6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.470 -4.600 7.851 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.126 -5.095 8.908 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.053 -6.323 8.014 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.222 -4.745 5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.792 -6.468 5.486 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.698 -5.329 4.665 1.00 0.00 H new ATOM 781 N LEU A 48 14.321 -6.848 6.814 1.00 0.00 N ATOM 782 CA LEU A 48 13.338 -7.844 7.205 1.00 0.00 C ATOM 783 C LEU A 48 12.187 -7.839 6.196 1.00 0.00 C ATOM 784 O LEU A 48 11.777 -8.894 5.711 1.00 0.00 O ATOM 785 CB LEU A 48 12.826 -7.569 8.624 1.00 0.00 C ATOM 786 CG LEU A 48 13.892 -7.633 9.726 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.277 -7.264 11.069 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.491 -9.031 9.773 1.00 0.00 C ATOM 0 H LEU A 48 14.120 -5.901 7.134 1.00 0.00 H new ATOM 0 HA LEU A 48 13.803 -8.830 7.208 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.366 -6.581 8.642 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.042 -8.290 8.856 1.00 0.00 H new ATOM 0 HG LEU A 48 14.685 -6.919 9.507 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.041 -7.312 11.845 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.874 -6.252 11.019 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.475 -7.963 11.306 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.248 -9.076 10.556 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.706 -9.756 9.985 1.00 0.00 H new ATOM 0 HD23 LEU A 48 14.949 -9.263 8.811 1.00 0.00 H new ATOM 800 N VAL A 49 11.695 -6.642 5.911 1.00 0.00 N ATOM 801 CA VAL A 49 10.540 -6.493 5.042 1.00 0.00 C ATOM 802 C VAL A 49 10.898 -5.565 3.880 1.00 0.00 C ATOM 803 O VAL A 49 11.687 -4.634 4.043 1.00 0.00 O ATOM 804 CB VAL A 49 9.321 -5.935 5.797 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.854 -6.920 6.859 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.654 -4.591 6.428 1.00 0.00 C ATOM 0 H VAL A 49 12.076 -5.765 6.267 1.00 0.00 H new ATOM 0 HA VAL A 49 10.270 -7.480 4.667 1.00 0.00 H new ATOM 0 HB VAL A 49 8.511 -5.789 5.082 1.00 0.00 H new ATOM 0 HG11 VAL A 49 7.991 -6.508 7.383 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.576 -7.861 6.385 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.660 -7.097 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.780 -4.211 6.958 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.479 -4.713 7.130 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.941 -3.885 5.649 1.00 0.00 H new ATOM 816 N LYS A 50 10.303 -5.851 2.731 1.00 0.00 N ATOM 817 CA LYS A 50 10.536 -5.042 1.547 1.00 0.00 C ATOM 818 C LYS A 50 9.304 -4.177 1.274 1.00 0.00 C ATOM 819 O LYS A 50 8.177 -4.600 1.519 1.00 0.00 O ATOM 820 CB LYS A 50 10.858 -5.924 0.339 1.00 0.00 C ATOM 821 CG LYS A 50 11.091 -5.157 -0.956 1.00 0.00 C ATOM 822 CD LYS A 50 11.373 -6.101 -2.116 1.00 0.00 C ATOM 823 CE LYS A 50 11.575 -5.336 -3.416 1.00 0.00 C ATOM 824 NZ LYS A 50 11.771 -6.250 -4.574 1.00 0.00 N ATOM 0 H LYS A 50 9.660 -6.631 2.595 1.00 0.00 H new ATOM 0 HA LYS A 50 11.396 -4.395 1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.747 -6.514 0.562 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.038 -6.626 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.215 -4.549 -1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.930 -4.472 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.262 -6.693 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.544 -6.800 -2.228 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.711 -4.698 -3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.441 -4.680 -3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.905 -5.690 -5.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.611 -6.842 -4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.934 -6.858 -4.682 1.00 0.00 H new ATOM 838 N TYR A 51 9.563 -2.979 0.768 1.00 0.00 N ATOM 839 CA TYR A 51 8.491 -2.041 0.483 1.00 0.00 C ATOM 840 C TYR A 51 8.419 -1.729 -1.013 1.00 0.00 C ATOM 841 O TYR A 51 9.405 -1.304 -1.610 1.00 0.00 O ATOM 842 CB TYR A 51 8.687 -0.752 1.285 1.00 0.00 C ATOM 843 CG TYR A 51 8.613 -0.945 2.783 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.756 -1.212 3.524 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.403 -0.857 3.453 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.694 -1.389 4.893 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.329 -1.031 4.821 1.00 0.00 C ATOM 848 CZ TYR A 51 8.477 -1.298 5.538 1.00 0.00 C ATOM 849 OH TYR A 51 8.410 -1.472 6.902 1.00 0.00 O ATOM 0 H TYR A 51 10.499 -2.638 0.549 1.00 0.00 H new ATOM 0 HA TYR A 51 7.549 -2.502 0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.656 -0.322 1.031 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.929 -0.029 0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.710 -1.283 3.022 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.502 -0.649 2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.592 -1.597 5.455 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.378 -0.958 5.327 1.00 0.00 H new ATOM 0 HH TYR A 51 7.481 -1.375 7.199 1.00 0.00 H new ATOM 859 N VAL A 52 7.240 -1.955 -1.576 1.00 0.00 N ATOM 860 CA VAL A 52 6.994 -1.599 -2.963 1.00 0.00 C ATOM 861 C VAL A 52 5.785 -0.663 -3.037 1.00 0.00 C ATOM 862 O VAL A 52 4.720 -0.974 -2.505 1.00 0.00 O ATOM 863 CB VAL A 52 6.745 -2.842 -3.837 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.532 -2.436 -5.289 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.908 -3.816 -3.724 1.00 0.00 C ATOM 0 H VAL A 52 6.446 -2.380 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 52 7.882 -1.098 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 52 5.843 -3.339 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.357 -3.326 -5.894 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.669 -1.774 -5.359 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.418 -1.917 -5.655 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.714 -4.688 -4.348 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.825 -3.328 -4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 52 8.020 -4.130 -2.686 1.00 0.00 H new ATOM 875 N CYS A 53 5.992 0.464 -3.699 1.00 0.00 N ATOM 876 CA CYS A 53 4.942 1.464 -3.825 1.00 0.00 C ATOM 877 C CYS A 53 4.639 1.657 -5.313 1.00 0.00 C ATOM 878 O CYS A 53 5.444 1.288 -6.166 1.00 0.00 O ATOM 879 CB CYS A 53 5.327 2.777 -3.143 1.00 0.00 C ATOM 880 SG CYS A 53 6.077 2.591 -1.483 1.00 0.00 S ATOM 0 H CYS A 53 6.871 0.709 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 53 4.043 1.118 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 53 6.028 3.311 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.436 3.399 -3.056 1.00 0.00 H new ATOM 886 N CYS A 54 3.479 2.238 -5.577 1.00 0.00 N ATOM 887 CA CYS A 54 3.101 2.574 -6.939 1.00 0.00 C ATOM 888 C CYS A 54 2.009 3.643 -6.885 1.00 0.00 C ATOM 889 O CYS A 54 1.226 3.690 -5.937 1.00 0.00 O ATOM 890 CB CYS A 54 2.654 1.339 -7.722 1.00 0.00 C ATOM 891 SG CYS A 54 1.561 0.197 -6.799 1.00 0.00 S ATOM 0 H CYS A 54 2.787 2.485 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 54 3.966 2.968 -7.473 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.136 1.666 -8.623 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.539 0.791 -8.044 1.00 0.00 H new ATOM 897 N ASN A 55 1.990 4.477 -7.916 1.00 0.00 N ATOM 898 CA ASN A 55 1.406 5.801 -7.795 1.00 0.00 C ATOM 899 C ASN A 55 0.048 5.822 -8.498 1.00 0.00 C ATOM 900 O ASN A 55 -0.342 6.836 -9.075 1.00 0.00 O ATOM 901 CB ASN A 55 2.321 6.874 -8.354 1.00 0.00 C ATOM 902 CG ASN A 55 2.611 6.719 -9.822 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.286 5.695 -10.433 1.00 0.00 O ATOM 904 ND2 ASN A 55 3.289 7.695 -10.369 1.00 0.00 N ATOM 0 H ASN A 55 2.370 4.261 -8.838 1.00 0.00 H new ATOM 0 HA ASN A 55 1.270 6.022 -6.736 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.867 7.850 -8.184 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.262 6.859 -7.804 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.575 7.632 -11.346 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.531 8.519 -9.819 1.00 0.00 H new ATOM 911 N THR A 56 -0.637 4.688 -8.430 1.00 0.00 N ATOM 912 CA THR A 56 -1.996 4.603 -8.934 1.00 0.00 C ATOM 913 C THR A 56 -2.888 3.856 -7.940 1.00 0.00 C ATOM 914 O THR A 56 -2.399 3.303 -6.956 1.00 0.00 O ATOM 915 CB THR A 56 -2.050 3.897 -10.302 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.487 2.584 -10.187 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.273 4.689 -11.342 1.00 0.00 C ATOM 0 H THR A 56 -0.275 3.821 -8.033 1.00 0.00 H new ATOM 0 HA THR A 56 -2.361 5.622 -9.059 1.00 0.00 H new ATOM 0 HB THR A 56 -3.091 3.827 -10.617 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.523 2.135 -11.057 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.322 4.175 -12.302 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.707 5.684 -11.440 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.232 4.776 -11.030 1.00 0.00 H new ATOM 925 N ASP A 57 -4.180 3.863 -8.232 1.00 0.00 N ATOM 926 CA ASP A 57 -5.160 3.331 -7.300 1.00 0.00 C ATOM 927 C ASP A 57 -5.083 1.801 -7.304 1.00 0.00 C ATOM 928 O ASP A 57 -4.991 1.185 -8.365 1.00 0.00 O ATOM 929 CB ASP A 57 -6.571 3.803 -7.664 1.00 0.00 C ATOM 930 CG ASP A 57 -6.850 5.262 -7.333 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.681 5.637 -6.196 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.076 6.025 -8.243 1.00 0.00 O ATOM 0 H ASP A 57 -4.571 4.228 -9.100 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.937 3.700 -6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.729 3.649 -8.731 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.296 3.179 -7.141 1.00 0.00 H new ATOM 938 N ARG A 58 -5.122 1.236 -6.109 1.00 0.00 N ATOM 939 CA ARG A 58 -5.236 -0.206 -5.965 1.00 0.00 C ATOM 940 C ARG A 58 -4.192 -0.909 -6.834 1.00 0.00 C ATOM 941 O ARG A 58 -4.429 -2.010 -7.328 1.00 0.00 O ATOM 942 CB ARG A 58 -6.645 -0.705 -6.254 1.00 0.00 C ATOM 943 CG ARG A 58 -7.725 -0.132 -5.350 1.00 0.00 C ATOM 944 CD ARG A 58 -9.075 -0.082 -5.965 1.00 0.00 C ATOM 945 NE ARG A 58 -9.262 0.996 -6.923 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.292 1.080 -7.788 1.00 0.00 C ATOM 947 NH1 ARG A 58 -11.207 0.138 -7.847 1.00 0.00 N ATOM 948 NH2 ARG A 58 -10.345 2.126 -8.594 1.00 0.00 N ATOM 0 H ARG A 58 -5.077 1.750 -5.229 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.036 -0.455 -4.923 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.894 -0.468 -7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.656 -1.791 -6.165 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.775 -0.730 -4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.436 0.876 -5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.269 -1.032 -6.464 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.817 0.020 -5.173 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.565 1.740 -6.942 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.144 -0.673 -7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.980 0.218 -8.508 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.619 2.841 -8.550 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.112 2.218 -9.260 1.00 0.00 H new ATOM 962 N CYS A 59 -3.056 -0.244 -6.993 1.00 0.00 N ATOM 963 CA CYS A 59 -2.013 -0.746 -7.871 1.00 0.00 C ATOM 964 C CYS A 59 -1.237 -1.832 -7.123 1.00 0.00 C ATOM 965 O CYS A 59 -0.577 -2.666 -7.740 1.00 0.00 O ATOM 966 CB CYS A 59 -1.143 0.486 -8.123 1.00 0.00 C ATOM 967 SG CYS A 59 -0.250 1.083 -6.668 1.00 0.00 S ATOM 0 H CYS A 59 -2.836 0.637 -6.529 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.372 -1.188 -8.801 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.422 0.252 -8.906 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.774 1.290 -8.501 1.00 0.00 H new ATOM 973 N ASN A 60 -1.341 -1.785 -5.802 1.00 0.00 N ATOM 974 CA ASN A 60 -0.767 -2.828 -4.971 1.00 0.00 C ATOM 975 C ASN A 60 -1.795 -3.944 -4.776 1.00 0.00 C ATOM 976 O ASN A 60 -1.488 -4.982 -4.192 1.00 0.00 O ATOM 977 CB ASN A 60 -0.391 -2.287 -3.590 1.00 0.00 C ATOM 978 CG ASN A 60 -1.610 -1.684 -2.886 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.739 -1.808 -3.332 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.321 -1.032 -1.765 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.911 -3.812 -5.195 1.00 0.00 O ATOM 0 H ASN A 60 -1.814 -1.041 -5.288 1.00 0.00 H new ATOM 0 HA ASN A 60 0.128 -3.201 -5.469 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.024 -3.090 -2.982 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.386 -1.530 -3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.066 -0.597 -1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.354 -0.966 -1.448 1.00 0.00 H new TER 988 ASN A 60