USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 Single : A 0 MET CE :methyl -165:sc= -0.0238 (180deg=-0.291) USER MOD Single : A 0 MET N :NH3+ -141:sc= 0.714 (180deg=-0.0493) USER MOD Single : A 2 LYS NZ :NH3+ -116:sc= -0.0135 (180deg=-0.3) USER MOD Single : A 4 ASN : amide:sc= 1.66 K(o=1.7,f=-6.8!) 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+ 169:sc= 0 (180deg=-0.0576) USER MOD Single : A 19 ASN : amide:sc= -0.341 K(o=-0.34,f=-3.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -152:sc= -0.132 (180deg=-1.33) USER MOD Single : A 26 MET CE :methyl -160:sc= 0 (180deg=-0.197) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0303 (180deg=-0.346) 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= 0.726 K(o=0.73,f=-3.3!) USER MOD Single : A 46 SER OG : rot -44:sc= 1.42 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.112 K(o=0.11,f=-3.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.39 USER MOD Single : A 60 ASN : amide:sc= -2.65! C(o=-2.7!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.203 10.506 1.625 1.00 0.00 N ATOM 2 CA MET A 0 -10.092 10.751 0.198 1.00 0.00 C ATOM 3 C MET A 0 -10.438 9.495 -0.604 1.00 0.00 C ATOM 4 O MET A 0 -11.610 9.220 -0.856 1.00 0.00 O ATOM 5 CB MET A 0 -8.682 11.231 -0.143 1.00 0.00 C ATOM 6 CG MET A 0 -8.319 12.587 0.444 1.00 0.00 C ATOM 7 SD MET A 0 -9.329 13.925 -0.221 1.00 0.00 S ATOM 8 CE MET A 0 -8.710 14.016 -1.898 1.00 0.00 C ATOM 0 H1 MET A 0 -10.614 11.341 2.090 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.815 9.681 1.789 1.00 0.00 H new ATOM 0 H3 MET A 0 -9.259 10.320 2.020 1.00 0.00 H new ATOM 0 HA MET A 0 -10.806 11.529 -0.073 1.00 0.00 H new ATOM 0 HB2 MET A 0 -7.964 10.491 0.212 1.00 0.00 H new ATOM 0 HB3 MET A 0 -8.580 11.279 -1.227 1.00 0.00 H new ATOM 0 HG2 MET A 0 -8.436 12.553 1.527 1.00 0.00 H new ATOM 0 HG3 MET A 0 -7.268 12.796 0.243 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.033 14.951 -2.355 1.00 0.00 H new ATOM 0 HE2 MET A 0 -7.621 13.975 -1.887 1.00 0.00 H new ATOM 0 HE3 MET A 0 -9.099 13.177 -2.475 1.00 0.00 H new ATOM 21 N LEU A 1 -9.398 8.767 -0.982 1.00 0.00 N ATOM 22 CA LEU A 1 -9.580 7.480 -1.629 1.00 0.00 C ATOM 23 C LEU A 1 -9.885 6.420 -0.569 1.00 0.00 C ATOM 24 O LEU A 1 -9.992 6.734 0.616 1.00 0.00 O ATOM 25 CB LEU A 1 -8.373 7.144 -2.506 1.00 0.00 C ATOM 26 CG LEU A 1 -8.506 7.486 -3.992 1.00 0.00 C ATOM 27 CD1 LEU A 1 -8.077 8.929 -4.263 1.00 0.00 C ATOM 28 CD2 LEU A 1 -7.734 6.486 -4.854 1.00 0.00 C ATOM 0 H LEU A 1 -8.425 9.045 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.435 7.511 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.504 7.669 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.170 6.077 -2.416 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.557 7.406 -4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.181 9.146 -5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.707 9.610 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.037 9.061 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.844 6.751 -5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.679 6.510 -4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.128 5.483 -4.689 1.00 0.00 H new ATOM 40 N LYS A 2 -10.018 5.185 -1.033 1.00 0.00 N ATOM 41 CA LYS A 2 -10.148 4.056 -0.128 1.00 0.00 C ATOM 42 C LYS A 2 -9.136 2.977 -0.516 1.00 0.00 C ATOM 43 O LYS A 2 -9.150 2.484 -1.643 1.00 0.00 O ATOM 44 CB LYS A 2 -11.572 3.498 -0.155 1.00 0.00 C ATOM 45 CG LYS A 2 -12.121 3.242 -1.552 1.00 0.00 C ATOM 46 CD LYS A 2 -13.598 2.877 -1.509 1.00 0.00 C ATOM 47 CE LYS A 2 -14.477 4.105 -1.704 1.00 0.00 C ATOM 48 NZ LYS A 2 -14.868 4.720 -0.407 1.00 0.00 N ATOM 0 H LYS A 2 -10.038 4.942 -2.024 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.944 4.390 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.594 2.565 0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.233 4.196 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.982 4.130 -2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.559 2.436 -2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.816 2.144 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.831 2.408 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.945 4.840 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.373 3.826 -2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.899 4.656 -0.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.398 4.216 0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.580 5.719 -0.396 1.00 0.00 H new ATOM 61 N CYS A 3 -8.281 2.641 0.439 1.00 0.00 N ATOM 62 CA CYS A 3 -7.247 1.649 0.202 1.00 0.00 C ATOM 63 C CYS A 3 -7.526 0.443 1.101 1.00 0.00 C ATOM 64 O CYS A 3 -8.312 0.533 2.042 1.00 0.00 O ATOM 65 CB CYS A 3 -5.848 2.223 0.435 1.00 0.00 C ATOM 66 SG CYS A 3 -5.472 3.737 -0.523 1.00 0.00 S ATOM 0 H CYS A 3 -8.284 3.038 1.378 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.270 1.337 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.733 2.443 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.111 1.460 0.186 1.00 0.00 H new ATOM 71 N ASN A 4 -6.863 -0.659 0.780 1.00 0.00 N ATOM 72 CA ASN A 4 -7.191 -1.936 1.390 1.00 0.00 C ATOM 73 C ASN A 4 -6.246 -2.193 2.566 1.00 0.00 C ATOM 74 O ASN A 4 -5.054 -1.904 2.482 1.00 0.00 O ATOM 75 CB ASN A 4 -7.131 -3.073 0.388 1.00 0.00 C ATOM 76 CG ASN A 4 -8.272 -3.078 -0.592 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.395 -2.673 -0.270 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.013 -3.610 -1.758 1.00 0.00 N ATOM 0 H ASN A 4 -6.099 -0.693 0.105 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.218 -1.891 1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.192 -3.011 -0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.123 -4.020 0.927 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.755 -3.706 -2.451 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.069 -3.929 -1.975 1.00 0.00 H new ATOM 85 N LYS A 5 -6.815 -2.735 3.633 1.00 0.00 N ATOM 86 CA LYS A 5 -6.014 -3.183 4.760 1.00 0.00 C ATOM 87 C LYS A 5 -5.234 -4.437 4.358 1.00 0.00 C ATOM 88 O LYS A 5 -5.352 -4.911 3.230 1.00 0.00 O ATOM 89 CB LYS A 5 -6.896 -3.460 5.978 1.00 0.00 C ATOM 90 CG LYS A 5 -7.623 -2.236 6.520 1.00 0.00 C ATOM 91 CD LYS A 5 -8.406 -2.571 7.780 1.00 0.00 C ATOM 92 CE LYS A 5 -9.199 -1.370 8.275 1.00 0.00 C ATOM 93 NZ LYS A 5 -9.992 -1.690 9.493 1.00 0.00 N ATOM 0 H LYS A 5 -7.820 -2.874 3.741 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.311 -2.396 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.633 -4.218 5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.278 -3.881 6.771 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.902 -1.448 6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.301 -1.847 5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.085 -3.400 7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.720 -2.903 8.559 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.516 -0.549 8.492 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.868 -1.027 7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.517 -0.845 9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.662 -2.456 9.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.352 -1.992 10.255 1.00 0.00 H new ATOM 106 N LEU A 6 -4.452 -4.937 5.305 1.00 0.00 N ATOM 107 CA LEU A 6 -3.741 -6.188 5.105 1.00 0.00 C ATOM 108 C LEU A 6 -4.727 -7.262 4.644 1.00 0.00 C ATOM 109 O LEU A 6 -4.408 -8.072 3.775 1.00 0.00 O ATOM 110 CB LEU A 6 -3.026 -6.613 6.394 1.00 0.00 C ATOM 111 CG LEU A 6 -2.276 -7.950 6.313 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.283 -7.922 5.159 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.563 -8.212 7.631 1.00 0.00 C ATOM 0 H LEU A 6 -4.296 -4.498 6.212 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.981 -6.053 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.317 -5.833 6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.762 -6.675 7.196 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.987 -8.756 6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.756 -8.875 5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.817 -7.754 4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.565 -7.118 5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.030 -9.161 7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.853 -7.409 7.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.294 -8.254 8.438 1.00 0.00 H new ATOM 125 N VAL A 7 -5.908 -7.236 5.248 1.00 0.00 N ATOM 126 CA VAL A 7 -6.978 -8.125 4.834 1.00 0.00 C ATOM 127 C VAL A 7 -7.950 -7.360 3.932 1.00 0.00 C ATOM 128 O VAL A 7 -8.467 -6.313 4.319 1.00 0.00 O ATOM 129 CB VAL A 7 -7.738 -8.711 6.039 1.00 0.00 C ATOM 130 CG1 VAL A 7 -8.753 -9.745 5.576 1.00 0.00 C ATOM 131 CG2 VAL A 7 -6.765 -9.328 7.033 1.00 0.00 C ATOM 0 H VAL A 7 -6.145 -6.613 6.020 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.533 -8.958 4.290 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.272 -7.902 6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.281 -10.149 6.440 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.468 -9.276 4.900 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.238 -10.552 5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.319 -9.737 7.878 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.204 -10.126 6.546 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.074 -8.564 7.388 1.00 0.00 H new ATOM 141 N PRO A 8 -8.175 -7.927 2.718 1.00 0.00 N ATOM 142 CA PRO A 8 -8.809 -7.177 1.645 1.00 0.00 C ATOM 143 C PRO A 8 -10.245 -6.800 2.016 1.00 0.00 C ATOM 144 O PRO A 8 -10.856 -5.957 1.362 1.00 0.00 O ATOM 145 CB PRO A 8 -8.748 -8.124 0.443 1.00 0.00 C ATOM 146 CG PRO A 8 -7.545 -8.966 0.694 1.00 0.00 C ATOM 147 CD PRO A 8 -7.503 -9.169 2.185 1.00 0.00 C ATOM 0 HA PRO A 8 -8.314 -6.228 1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.650 -8.732 0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.659 -7.573 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.616 -9.919 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.640 -8.474 0.339 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.032 -10.074 2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.480 -9.263 2.551 1.00 0.00 H new ATOM 155 N ILE A 9 -10.740 -7.442 3.065 1.00 0.00 N ATOM 156 CA ILE A 9 -12.165 -7.429 3.346 1.00 0.00 C ATOM 157 C ILE A 9 -12.527 -6.126 4.060 1.00 0.00 C ATOM 158 O ILE A 9 -13.697 -5.874 4.349 1.00 0.00 O ATOM 159 CB ILE A 9 -12.591 -8.631 4.207 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.066 -8.476 5.636 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.094 -9.930 3.591 1.00 0.00 C ATOM 162 CD1 ILE A 9 -12.477 -9.599 6.563 1.00 0.00 C ATOM 0 H ILE A 9 -10.179 -7.974 3.730 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.697 -7.500 2.397 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.680 -8.664 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.978 -8.420 5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.424 -7.531 6.044 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.404 -10.770 4.213 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.515 -10.043 2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.006 -9.909 3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.067 -9.419 7.557 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.565 -9.643 6.621 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.096 -10.545 6.180 1.00 0.00 H new ATOM 174 N ALA A 10 -11.501 -5.330 4.328 1.00 0.00 N ATOM 175 CA ALA A 10 -11.696 -4.065 5.017 1.00 0.00 C ATOM 176 C ALA A 10 -10.766 -3.012 4.412 1.00 0.00 C ATOM 177 O ALA A 10 -9.612 -3.302 4.100 1.00 0.00 O ATOM 178 CB ALA A 10 -11.459 -4.259 6.517 1.00 0.00 C ATOM 0 H ALA A 10 -10.533 -5.537 4.081 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.720 -3.713 4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.605 -3.311 7.034 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.163 -4.996 6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.440 -4.609 6.682 1.00 0.00 H new ATOM 184 N TYR A 11 -11.302 -1.811 4.264 1.00 0.00 N ATOM 185 CA TYR A 11 -10.537 -0.714 3.697 1.00 0.00 C ATOM 186 C TYR A 11 -10.359 0.417 4.714 1.00 0.00 C ATOM 187 O TYR A 11 -11.112 0.507 5.682 1.00 0.00 O ATOM 188 CB TYR A 11 -11.220 -0.187 2.433 1.00 0.00 C ATOM 189 CG TYR A 11 -12.605 0.372 2.672 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.791 1.717 2.958 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.723 -0.446 2.609 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.053 2.232 3.178 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.990 0.060 2.826 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.152 1.400 3.110 1.00 0.00 C ATOM 195 OH TYR A 11 -16.412 1.908 3.326 1.00 0.00 O ATOM 0 H TYR A 11 -12.258 -1.573 4.527 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.549 -1.092 3.434 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.596 0.591 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.286 -0.995 1.704 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.934 2.372 3.009 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.601 -1.496 2.387 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.180 3.281 3.402 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.850 -0.591 2.773 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.073 1.190 3.240 1.00 0.00 H new ATOM 205 N LYS A 12 -9.359 1.247 4.457 1.00 0.00 N ATOM 206 CA LYS A 12 -9.171 2.454 5.245 1.00 0.00 C ATOM 207 C LYS A 12 -9.434 3.677 4.365 1.00 0.00 C ATOM 208 O LYS A 12 -9.131 3.666 3.173 1.00 0.00 O ATOM 209 CB LYS A 12 -7.762 2.505 5.837 1.00 0.00 C ATOM 210 CG LYS A 12 -7.472 1.421 6.867 1.00 0.00 C ATOM 211 CD LYS A 12 -6.087 1.590 7.473 1.00 0.00 C ATOM 212 CE LYS A 12 -5.855 0.602 8.607 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.531 0.802 9.256 1.00 0.00 N ATOM 0 H LYS A 12 -8.672 1.108 3.716 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.877 2.451 6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.038 2.422 5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.611 3.480 6.301 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.223 1.456 7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.548 0.440 6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.330 1.446 6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.973 2.608 7.846 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.644 0.712 9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.920 -0.415 8.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.412 0.110 10.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.776 0.672 8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.478 1.764 9.647 1.00 0.00 H new ATOM 226 N THR A 13 -9.995 4.705 4.987 1.00 0.00 N ATOM 227 CA THR A 13 -10.185 5.978 4.311 1.00 0.00 C ATOM 228 C THR A 13 -8.877 6.771 4.296 1.00 0.00 C ATOM 229 O THR A 13 -8.228 6.926 5.329 1.00 0.00 O ATOM 230 CB THR A 13 -11.288 6.817 4.981 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.519 6.083 4.977 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.482 8.131 4.240 1.00 0.00 C ATOM 0 H THR A 13 -10.324 4.682 5.952 1.00 0.00 H new ATOM 0 HA THR A 13 -10.494 5.762 3.288 1.00 0.00 H new ATOM 0 HB THR A 13 -10.989 7.031 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.220 6.617 5.405 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.265 8.711 4.727 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.550 8.697 4.252 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.769 7.928 3.208 1.00 0.00 H new ATOM 240 N CYS A 14 -8.530 7.255 3.112 1.00 0.00 N ATOM 241 CA CYS A 14 -7.252 7.921 2.922 1.00 0.00 C ATOM 242 C CYS A 14 -7.303 9.272 3.642 1.00 0.00 C ATOM 243 O CYS A 14 -8.348 9.922 3.676 1.00 0.00 O ATOM 244 CB CYS A 14 -6.911 8.078 1.439 1.00 0.00 C ATOM 245 SG CYS A 14 -6.573 6.510 0.560 1.00 0.00 S ATOM 0 H CYS A 14 -9.111 7.199 2.275 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.455 7.312 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.738 8.586 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.038 8.725 1.348 1.00 0.00 H new ATOM 250 N PRO A 15 -6.132 9.663 4.213 1.00 0.00 N ATOM 251 CA PRO A 15 -6.015 10.953 4.872 1.00 0.00 C ATOM 252 C PRO A 15 -5.966 12.087 3.846 1.00 0.00 C ATOM 253 O PRO A 15 -5.571 11.877 2.700 1.00 0.00 O ATOM 254 CB PRO A 15 -4.719 10.842 5.679 1.00 0.00 C ATOM 255 CG PRO A 15 -3.862 9.917 4.883 1.00 0.00 C ATOM 256 CD PRO A 15 -4.809 8.909 4.287 1.00 0.00 C ATOM 0 HA PRO A 15 -6.868 11.187 5.510 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.244 11.815 5.803 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.906 10.449 6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.320 10.455 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.117 9.432 5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.478 8.581 3.301 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.889 8.017 4.909 1.00 0.00 H new ATOM 264 N GLU A 16 -6.372 13.266 4.295 1.00 0.00 N ATOM 265 CA GLU A 16 -6.343 14.443 3.443 1.00 0.00 C ATOM 266 C GLU A 16 -4.925 14.686 2.922 1.00 0.00 C ATOM 267 O GLU A 16 -3.965 14.661 3.692 1.00 0.00 O ATOM 268 CB GLU A 16 -6.850 15.670 4.204 1.00 0.00 C ATOM 269 CG GLU A 16 -6.898 16.947 3.377 1.00 0.00 C ATOM 270 CD GLU A 16 -7.451 18.095 4.174 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.805 17.887 5.310 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.416 19.201 3.690 1.00 0.00 O ATOM 0 H GLU A 16 -6.723 13.431 5.238 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.002 14.270 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.850 15.460 4.584 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.209 15.836 5.070 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.896 17.194 3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.514 16.786 2.492 1.00 0.00 H new ATOM 280 N GLY A 17 -4.838 14.914 1.622 1.00 0.00 N ATOM 281 CA GLY A 17 -3.556 15.188 0.993 1.00 0.00 C ATOM 282 C GLY A 17 -2.970 13.920 0.368 1.00 0.00 C ATOM 283 O GLY A 17 -2.113 13.996 -0.511 1.00 0.00 O ATOM 0 H GLY A 17 -5.634 14.915 0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.679 15.952 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.862 15.588 1.732 1.00 0.00 H new ATOM 287 N LYS A 18 -3.453 12.785 0.849 1.00 0.00 N ATOM 288 CA LYS A 18 -3.051 11.504 0.292 1.00 0.00 C ATOM 289 C LYS A 18 -4.081 11.059 -0.749 1.00 0.00 C ATOM 290 O LYS A 18 -5.261 11.386 -0.639 1.00 0.00 O ATOM 291 CB LYS A 18 -2.904 10.453 1.393 1.00 0.00 C ATOM 292 CG LYS A 18 -1.696 10.657 2.301 1.00 0.00 C ATOM 293 CD LYS A 18 -1.682 12.057 2.895 1.00 0.00 C ATOM 294 CE LYS A 18 -0.734 12.145 4.082 1.00 0.00 C ATOM 295 NZ LYS A 18 0.654 11.749 3.716 1.00 0.00 N ATOM 0 H LYS A 18 -4.120 12.725 1.619 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.079 11.614 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.807 10.455 2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.834 9.468 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.713 9.919 3.103 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.780 10.491 1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.381 12.775 2.132 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.689 12.331 3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.731 13.164 4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.096 11.501 4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.302 11.997 4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.690 10.723 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.941 12.250 2.851 1.00 0.00 H new ATOM 308 N ASN A 19 -3.597 10.317 -1.734 1.00 0.00 N ATOM 309 CA ASN A 19 -4.414 9.974 -2.885 1.00 0.00 C ATOM 310 C ASN A 19 -4.220 8.494 -3.221 1.00 0.00 C ATOM 311 O ASN A 19 -5.191 7.772 -3.439 1.00 0.00 O ATOM 312 CB ASN A 19 -4.094 10.848 -4.084 1.00 0.00 C ATOM 313 CG ASN A 19 -4.938 10.551 -5.291 1.00 0.00 C ATOM 314 OD1 ASN A 19 -4.814 9.492 -5.917 1.00 0.00 O ATOM 315 ND2 ASN A 19 -5.741 11.514 -5.670 1.00 0.00 N ATOM 0 H ASN A 19 -2.648 9.943 -1.758 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.459 10.154 -2.633 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.228 11.893 -3.806 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.044 10.720 -4.346 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.300 11.409 -6.517 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.808 12.369 -5.118 1.00 0.00 H new ATOM 322 N LEU A 20 -2.959 8.088 -3.253 1.00 0.00 N ATOM 323 CA LEU A 20 -2.596 6.825 -3.872 1.00 0.00 C ATOM 324 C LEU A 20 -2.725 5.701 -2.843 1.00 0.00 C ATOM 325 O LEU A 20 -2.697 5.950 -1.639 1.00 0.00 O ATOM 326 CB LEU A 20 -1.171 6.891 -4.437 1.00 0.00 C ATOM 327 CG LEU A 20 -0.893 8.077 -5.370 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.561 8.055 -5.822 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.831 8.013 -6.566 1.00 0.00 C ATOM 0 H LEU A 20 -2.176 8.611 -2.860 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.272 6.623 -4.703 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.469 6.932 -3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.969 5.967 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.070 9.010 -4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.749 8.900 -6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.214 8.123 -4.952 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.762 7.126 -6.355 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.634 8.856 -7.229 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.669 7.080 -7.106 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.864 8.057 -6.221 1.00 0.00 H new ATOM 341 N CYS A 21 -2.864 4.486 -3.355 1.00 0.00 N ATOM 342 CA CYS A 21 -2.858 3.310 -2.502 1.00 0.00 C ATOM 343 C CYS A 21 -1.533 2.573 -2.707 1.00 0.00 C ATOM 344 O CYS A 21 -1.121 2.334 -3.842 1.00 0.00 O ATOM 345 CB CYS A 21 -4.062 2.407 -2.777 1.00 0.00 C ATOM 346 SG CYS A 21 -5.690 3.174 -2.446 1.00 0.00 S ATOM 0 H CYS A 21 -2.981 4.291 -4.349 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.945 3.614 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.030 2.091 -3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.970 1.507 -2.169 1.00 0.00 H new ATOM 351 N TYR A 22 -0.902 2.236 -1.593 1.00 0.00 N ATOM 352 CA TYR A 22 0.403 1.596 -1.637 1.00 0.00 C ATOM 353 C TYR A 22 0.373 0.242 -0.925 1.00 0.00 C ATOM 354 O TYR A 22 -0.420 0.036 -0.008 1.00 0.00 O ATOM 355 CB TYR A 22 1.462 2.505 -1.007 1.00 0.00 C ATOM 356 CG TYR A 22 1.456 2.494 0.506 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.187 1.552 1.215 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.721 3.428 1.221 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.186 1.538 2.596 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.713 3.424 2.602 1.00 0.00 C ATOM 361 CZ TYR A 22 1.446 2.477 3.286 1.00 0.00 C ATOM 362 OH TYR A 22 1.441 2.469 4.662 1.00 0.00 O ATOM 0 H TYR A 22 -1.269 2.393 -0.654 1.00 0.00 H new ATOM 0 HA TYR A 22 0.663 1.425 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.447 2.198 -1.359 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.304 3.526 -1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.767 0.817 0.678 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.145 4.171 0.689 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.760 0.797 3.133 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.136 4.159 3.144 1.00 0.00 H new ATOM 0 HH TYR A 22 0.872 3.196 4.991 1.00 0.00 H new ATOM 372 N LYS A 23 1.248 -0.644 -1.374 1.00 0.00 N ATOM 373 CA LYS A 23 1.483 -1.891 -0.665 1.00 0.00 C ATOM 374 C LYS A 23 2.988 -2.123 -0.533 1.00 0.00 C ATOM 375 O LYS A 23 3.755 -1.769 -1.428 1.00 0.00 O ATOM 376 CB LYS A 23 0.815 -3.063 -1.386 1.00 0.00 C ATOM 377 CG LYS A 23 1.288 -3.271 -2.819 1.00 0.00 C ATOM 378 CD LYS A 23 0.673 -4.522 -3.427 1.00 0.00 C ATOM 379 CE LYS A 23 -0.837 -4.544 -3.244 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.466 -5.698 -3.944 1.00 0.00 N ATOM 0 H LYS A 23 1.804 -0.524 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 23 1.043 -1.822 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.000 -3.976 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.263 -2.904 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.022 -2.403 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.375 -3.351 -2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.913 -4.568 -4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.110 -5.406 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.073 -4.592 -2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.262 -3.614 -3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.495 -5.676 -3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.263 -5.639 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.080 -6.586 -3.565 1.00 0.00 H new ATOM 393 N MET A 24 3.368 -2.717 0.588 1.00 0.00 N ATOM 394 CA MET A 24 4.775 -2.948 0.874 1.00 0.00 C ATOM 395 C MET A 24 5.082 -4.447 0.935 1.00 0.00 C ATOM 396 O MET A 24 4.319 -5.217 1.515 1.00 0.00 O ATOM 397 CB MET A 24 5.161 -2.271 2.187 1.00 0.00 C ATOM 398 CG MET A 24 4.975 -0.759 2.195 1.00 0.00 C ATOM 399 SD MET A 24 5.739 0.028 3.626 1.00 0.00 S ATOM 400 CE MET A 24 4.676 -0.558 4.943 1.00 0.00 C ATOM 0 H MET A 24 2.727 -3.046 1.310 1.00 0.00 H new ATOM 0 HA MET A 24 5.366 -2.515 0.066 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.566 -2.702 2.992 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.205 -2.497 2.405 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.402 -0.340 1.284 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.910 -0.528 2.184 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.670 0.168 5.756 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.662 -0.686 4.563 1.00 0.00 H new ATOM 0 HE3 MET A 24 5.048 -1.514 5.313 1.00 0.00 H new ATOM 410 N PHE A 25 6.203 -4.813 0.329 1.00 0.00 N ATOM 411 CA PHE A 25 6.672 -6.186 0.394 1.00 0.00 C ATOM 412 C PHE A 25 7.969 -6.284 1.202 1.00 0.00 C ATOM 413 O PHE A 25 8.598 -5.269 1.499 1.00 0.00 O ATOM 414 CB PHE A 25 6.947 -6.633 -1.044 1.00 0.00 C ATOM 415 CG PHE A 25 5.711 -6.625 -1.944 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.288 -5.462 -2.512 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.030 -7.779 -2.176 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.141 -5.455 -3.347 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.881 -7.772 -3.011 1.00 0.00 C ATOM 420 CZ PHE A 25 3.461 -6.611 -3.580 1.00 0.00 C ATOM 0 H PHE A 25 6.799 -4.183 -0.208 1.00 0.00 H new ATOM 0 HA PHE A 25 5.924 -6.813 0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.704 -5.980 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.365 -7.639 -1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.826 -4.544 -2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.363 -8.702 -1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.807 -4.532 -3.798 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.341 -8.689 -3.194 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.588 -6.606 -4.216 1.00 0.00 H new ATOM 430 N MET A 26 8.329 -7.515 1.534 1.00 0.00 N ATOM 431 CA MET A 26 9.676 -7.800 1.999 1.00 0.00 C ATOM 432 C MET A 26 10.399 -8.750 1.042 1.00 0.00 C ATOM 433 O MET A 26 9.787 -9.659 0.486 1.00 0.00 O ATOM 434 CB MET A 26 9.631 -8.393 3.407 1.00 0.00 C ATOM 435 CG MET A 26 9.065 -7.459 4.466 1.00 0.00 C ATOM 436 SD MET A 26 9.003 -8.219 6.101 1.00 0.00 S ATOM 437 CE MET A 26 8.318 -6.879 7.071 1.00 0.00 C ATOM 0 H MET A 26 7.712 -8.326 1.490 1.00 0.00 H new ATOM 0 HA MET A 26 10.233 -6.864 2.027 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.032 -9.303 3.385 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.641 -8.683 3.698 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.674 -6.556 4.512 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.061 -7.151 4.174 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.541 -7.042 8.125 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.758 -5.935 6.749 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.238 -6.843 6.930 1.00 0.00 H new ATOM 447 N MET A 27 11.690 -8.503 0.878 1.00 0.00 N ATOM 448 CA MET A 27 12.473 -9.238 -0.100 1.00 0.00 C ATOM 449 C MET A 27 12.230 -10.744 0.021 1.00 0.00 C ATOM 450 O MET A 27 12.363 -11.479 -0.955 1.00 0.00 O ATOM 451 CB MET A 27 13.957 -8.921 0.071 1.00 0.00 C ATOM 452 CG MET A 27 14.372 -7.552 -0.450 1.00 0.00 C ATOM 453 SD MET A 27 14.058 -7.354 -2.215 1.00 0.00 S ATOM 454 CE MET A 27 15.232 -8.519 -2.899 1.00 0.00 C ATOM 0 H MET A 27 12.213 -7.804 1.406 1.00 0.00 H new ATOM 0 HA MET A 27 12.157 -8.926 -1.096 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.210 -8.986 1.129 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.541 -9.684 -0.444 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.833 -6.780 0.099 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.434 -7.400 -0.255 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.354 -8.329 -3.965 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.193 -8.404 -2.398 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.865 -9.535 -2.751 1.00 0.00 H new ATOM 464 N SER A 28 11.878 -11.158 1.230 1.00 0.00 N ATOM 465 CA SER A 28 11.417 -12.519 1.450 1.00 0.00 C ATOM 466 C SER A 28 10.150 -12.780 0.633 1.00 0.00 C ATOM 467 O SER A 28 10.199 -13.447 -0.400 1.00 0.00 O ATOM 468 CB SER A 28 11.166 -12.757 2.926 1.00 0.00 C ATOM 469 OG SER A 28 10.710 -14.058 3.180 1.00 0.00 O ATOM 0 H SER A 28 11.903 -10.575 2.067 1.00 0.00 H new ATOM 0 HA SER A 28 12.189 -13.214 1.121 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.086 -12.581 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.431 -12.038 3.289 1.00 0.00 H new ATOM 0 HG SER A 28 10.562 -14.171 4.142 1.00 0.00 H new ATOM 475 N ASP A 29 9.045 -12.242 1.127 1.00 0.00 N ATOM 476 CA ASP A 29 7.750 -12.502 0.518 1.00 0.00 C ATOM 477 C ASP A 29 7.450 -11.411 -0.513 1.00 0.00 C ATOM 478 O ASP A 29 6.789 -10.423 -0.202 1.00 0.00 O ATOM 479 CB ASP A 29 6.649 -12.561 1.579 1.00 0.00 C ATOM 480 CG ASP A 29 5.286 -12.983 1.048 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.184 -13.249 -0.126 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.399 -13.188 1.842 1.00 0.00 O ATOM 0 H ASP A 29 9.019 -11.628 1.941 1.00 0.00 H new ATOM 0 HA ASP A 29 7.779 -13.471 0.020 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.952 -13.257 2.361 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.556 -11.580 2.044 1.00 0.00 H new ATOM 488 N LEU A 30 7.953 -11.630 -1.720 1.00 0.00 N ATOM 489 CA LEU A 30 7.668 -10.728 -2.823 1.00 0.00 C ATOM 490 C LEU A 30 6.267 -11.020 -3.365 1.00 0.00 C ATOM 491 O LEU A 30 5.667 -10.176 -4.030 1.00 0.00 O ATOM 492 CB LEU A 30 8.725 -10.872 -3.926 1.00 0.00 C ATOM 493 CG LEU A 30 9.947 -9.956 -3.783 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.865 -9.176 -2.478 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.218 -10.792 -3.831 1.00 0.00 C ATOM 0 H LEU A 30 8.555 -12.418 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 30 7.703 -9.699 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.067 -11.907 -3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.253 -10.673 -4.888 1.00 0.00 H new ATOM 0 HG LEU A 30 9.964 -9.243 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.737 -8.529 -2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.960 -8.569 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.839 -9.872 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.086 -10.141 -3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.209 -11.515 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.270 -11.320 -4.783 1.00 0.00 H new ATOM 507 N THR A 31 5.785 -12.216 -3.059 1.00 0.00 N ATOM 508 CA THR A 31 4.543 -12.693 -3.640 1.00 0.00 C ATOM 509 C THR A 31 3.351 -11.949 -3.033 1.00 0.00 C ATOM 510 O THR A 31 2.448 -11.523 -3.754 1.00 0.00 O ATOM 511 CB THR A 31 4.363 -14.208 -3.427 1.00 0.00 C ATOM 512 OG1 THR A 31 5.447 -14.912 -4.047 1.00 0.00 O ATOM 513 CG2 THR A 31 3.047 -14.679 -4.027 1.00 0.00 C ATOM 0 H THR A 31 6.233 -12.869 -2.416 1.00 0.00 H new ATOM 0 HA THR A 31 4.589 -12.499 -4.712 1.00 0.00 H new ATOM 0 HB THR A 31 4.354 -14.411 -2.356 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.333 -15.876 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.937 -15.752 -3.867 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.220 -14.154 -3.548 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.039 -14.469 -5.097 1.00 0.00 H new ATOM 521 N ILE A 32 3.385 -11.814 -1.716 1.00 0.00 N ATOM 522 CA ILE A 32 2.268 -11.226 -0.995 1.00 0.00 C ATOM 523 C ILE A 32 2.776 -10.059 -0.145 1.00 0.00 C ATOM 524 O ILE A 32 3.706 -10.218 0.644 1.00 0.00 O ATOM 525 CB ILE A 32 1.560 -12.255 -0.095 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.916 -13.353 -0.946 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.517 -11.572 0.776 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.172 -12.852 -1.868 1.00 0.00 C ATOM 0 H ILE A 32 4.168 -12.101 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 32 1.541 -10.874 -1.726 1.00 0.00 H new ATOM 0 HB ILE A 32 2.303 -12.715 0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.689 -13.838 -1.542 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.498 -14.113 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.026 -12.314 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.001 -10.825 1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.225 -11.086 0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.580 -13.687 -2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.966 -12.393 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.244 -12.114 -2.554 1.00 0.00 H new ATOM 540 N PRO A 33 2.125 -8.881 -0.340 1.00 0.00 N ATOM 541 CA PRO A 33 2.477 -7.694 0.422 1.00 0.00 C ATOM 542 C PRO A 33 2.053 -7.836 1.884 1.00 0.00 C ATOM 543 O PRO A 33 1.159 -8.618 2.201 1.00 0.00 O ATOM 544 CB PRO A 33 1.735 -6.560 -0.291 1.00 0.00 C ATOM 545 CG PRO A 33 0.554 -7.224 -0.914 1.00 0.00 C ATOM 546 CD PRO A 33 1.032 -8.592 -1.321 1.00 0.00 C ATOM 0 HA PRO A 33 3.551 -7.513 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.430 -5.782 0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.365 -6.083 -1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.275 -7.291 -0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.196 -6.661 -1.776 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.233 -9.331 -1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.400 -8.601 -2.347 1.00 0.00 H new ATOM 554 N VAL A 34 2.715 -7.066 2.736 1.00 0.00 N ATOM 555 CA VAL A 34 2.646 -7.305 4.168 1.00 0.00 C ATOM 556 C VAL A 34 1.945 -6.125 4.843 1.00 0.00 C ATOM 557 O VAL A 34 1.429 -6.258 5.953 1.00 0.00 O ATOM 558 CB VAL A 34 4.042 -7.504 4.787 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.754 -8.678 4.130 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.872 -6.236 4.649 1.00 0.00 C ATOM 0 H VAL A 34 3.301 -6.277 2.462 1.00 0.00 H new ATOM 0 HA VAL A 34 2.082 -8.223 4.330 1.00 0.00 H new ATOM 0 HB VAL A 34 3.920 -7.723 5.848 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.739 -8.804 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.169 -9.586 4.276 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.864 -8.486 3.063 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.855 -6.395 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.985 -5.988 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.371 -5.415 5.163 1.00 0.00 H new ATOM 570 N LYS A 35 1.950 -4.998 4.149 1.00 0.00 N ATOM 571 CA LYS A 35 1.292 -3.805 4.652 1.00 0.00 C ATOM 572 C LYS A 35 0.701 -3.020 3.481 1.00 0.00 C ATOM 573 O LYS A 35 1.299 -2.952 2.408 1.00 0.00 O ATOM 574 CB LYS A 35 2.253 -2.987 5.517 1.00 0.00 C ATOM 575 CG LYS A 35 2.440 -3.632 6.891 1.00 0.00 C ATOM 576 CD LYS A 35 3.163 -2.684 7.850 1.00 0.00 C ATOM 577 CE LYS A 35 2.198 -1.646 8.424 1.00 0.00 C ATOM 578 NZ LYS A 35 2.858 -0.855 9.488 1.00 0.00 N ATOM 0 H LYS A 35 2.400 -4.885 3.241 1.00 0.00 H new ATOM 0 HA LYS A 35 0.463 -4.076 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.218 -2.904 5.016 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.868 -1.974 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.468 -3.902 7.305 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.010 -4.555 6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.613 -3.255 8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.975 -2.180 7.326 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.854 -0.983 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.317 -2.144 8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.188 -0.155 9.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.165 -1.490 10.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.685 -0.364 9.093 1.00 0.00 H new ATOM 591 N ARG A 36 -0.470 -2.446 3.723 1.00 0.00 N ATOM 592 CA ARG A 36 -1.119 -1.618 2.722 1.00 0.00 C ATOM 593 C ARG A 36 -1.821 -0.434 3.387 1.00 0.00 C ATOM 594 O ARG A 36 -2.301 -0.544 4.513 1.00 0.00 O ATOM 595 CB ARG A 36 -2.068 -2.417 1.840 1.00 0.00 C ATOM 596 CG ARG A 36 -1.421 -3.562 1.077 1.00 0.00 C ATOM 597 CD ARG A 36 -1.555 -4.888 1.731 1.00 0.00 C ATOM 598 NE ARG A 36 -2.919 -5.388 1.803 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.515 -6.127 0.847 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.888 -6.422 -0.270 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.757 -6.527 1.051 1.00 0.00 N ATOM 0 H ARG A 36 -0.985 -2.539 4.598 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.346 -1.228 2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.867 -2.820 2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.533 -1.739 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.863 -3.615 0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.362 -3.341 0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.945 -5.610 1.189 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.151 -4.824 2.741 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.463 -5.163 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.936 -6.090 -0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.354 -6.983 -0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.239 -6.275 1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.235 -7.088 0.345 1.00 0.00 H new ATOM 614 N GLY A 37 -1.860 0.675 2.659 1.00 0.00 N ATOM 615 CA GLY A 37 -2.462 1.891 3.181 1.00 0.00 C ATOM 616 C GLY A 37 -2.503 2.983 2.110 1.00 0.00 C ATOM 617 O GLY A 37 -2.353 2.700 0.923 1.00 0.00 O ATOM 0 H GLY A 37 -1.485 0.756 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.473 1.680 3.530 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.894 2.242 4.042 1.00 0.00 H new ATOM 621 N CYS A 38 -2.708 4.208 2.569 1.00 0.00 N ATOM 622 CA CYS A 38 -2.780 5.344 1.664 1.00 0.00 C ATOM 623 C CYS A 38 -1.463 6.117 1.758 1.00 0.00 C ATOM 624 O CYS A 38 -0.777 6.062 2.777 1.00 0.00 O ATOM 625 CB CYS A 38 -3.988 6.234 1.970 1.00 0.00 C ATOM 626 SG CYS A 38 -5.604 5.377 1.922 1.00 0.00 S ATOM 0 H CYS A 38 -2.827 4.440 3.555 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.920 4.991 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.856 6.675 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.007 7.056 1.254 1.00 0.00 H new ATOM 631 N ILE A 39 -1.150 6.820 0.680 1.00 0.00 N ATOM 632 CA ILE A 39 -0.030 7.747 0.690 1.00 0.00 C ATOM 633 C ILE A 39 -0.195 8.751 -0.453 1.00 0.00 C ATOM 634 O ILE A 39 -0.944 8.505 -1.397 1.00 0.00 O ATOM 635 CB ILE A 39 1.319 7.019 0.552 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.473 7.962 0.904 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.487 6.473 -0.858 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.747 7.249 1.294 1.00 0.00 C ATOM 0 H ILE A 39 -1.652 6.767 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.028 8.264 1.650 1.00 0.00 H new ATOM 0 HB ILE A 39 1.333 6.181 1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.676 8.607 0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.164 8.609 1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.446 5.961 -0.938 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.682 5.771 -1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.454 7.295 -1.573 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.518 7.983 1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.562 6.625 2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.082 6.624 0.466 1.00 0.00 H new ATOM 650 N ASP A 40 0.517 9.862 -0.328 1.00 0.00 N ATOM 651 CA ASP A 40 0.423 10.925 -1.315 1.00 0.00 C ATOM 652 C ASP A 40 1.455 10.683 -2.419 1.00 0.00 C ATOM 653 O ASP A 40 1.117 10.688 -3.602 1.00 0.00 O ATOM 654 CB ASP A 40 0.636 12.294 -0.665 1.00 0.00 C ATOM 655 CG ASP A 40 1.889 12.394 0.195 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.491 11.378 0.453 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.321 13.491 0.453 1.00 0.00 O ATOM 0 H ASP A 40 1.161 10.049 0.441 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.576 10.919 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.686 13.051 -1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.232 12.529 -0.049 1.00 0.00 H new ATOM 663 N VAL A 41 2.693 10.475 -1.992 1.00 0.00 N ATOM 664 CA VAL A 41 3.785 10.287 -2.932 1.00 0.00 C ATOM 665 C VAL A 41 4.341 8.868 -2.785 1.00 0.00 C ATOM 666 O VAL A 41 4.696 8.450 -1.685 1.00 0.00 O ATOM 667 CB VAL A 41 4.914 11.313 -2.711 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.042 11.085 -3.706 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.377 12.730 -2.833 1.00 0.00 C ATOM 0 H VAL A 41 2.963 10.433 -1.009 1.00 0.00 H new ATOM 0 HA VAL A 41 3.394 10.437 -3.939 1.00 0.00 H new ATOM 0 HB VAL A 41 5.309 11.179 -1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.831 11.818 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.445 10.081 -3.575 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.659 11.193 -4.721 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.188 13.441 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.957 12.875 -3.828 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.601 12.891 -2.084 1.00 0.00 H new ATOM 679 N CYS A 42 4.397 8.172 -3.909 1.00 0.00 N ATOM 680 CA CYS A 42 4.831 6.785 -3.908 1.00 0.00 C ATOM 681 C CYS A 42 6.331 6.751 -3.607 1.00 0.00 C ATOM 682 O CYS A 42 7.131 7.314 -4.353 1.00 0.00 O ATOM 683 CB CYS A 42 4.498 6.085 -5.227 1.00 0.00 C ATOM 684 SG CYS A 42 4.927 4.307 -5.285 1.00 0.00 S ATOM 0 H CYS A 42 4.149 8.541 -4.827 1.00 0.00 H new ATOM 0 HA CYS A 42 4.293 6.235 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.431 6.193 -5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.021 6.597 -6.035 1.00 0.00 H new ATOM 689 N PRO A 43 6.677 6.069 -2.482 1.00 0.00 N ATOM 690 CA PRO A 43 8.067 5.944 -2.079 1.00 0.00 C ATOM 691 C PRO A 43 8.822 4.986 -3.004 1.00 0.00 C ATOM 692 O PRO A 43 8.275 3.974 -3.436 1.00 0.00 O ATOM 693 CB PRO A 43 7.992 5.426 -0.640 1.00 0.00 C ATOM 694 CG PRO A 43 6.696 4.692 -0.577 1.00 0.00 C ATOM 695 CD PRO A 43 5.768 5.442 -1.494 1.00 0.00 C ATOM 0 HA PRO A 43 8.616 6.884 -2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.832 4.770 -0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.020 6.245 0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.814 3.657 -0.898 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.307 4.667 0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.054 4.773 -1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.189 6.190 -0.952 1.00 0.00 H new ATOM 703 N LYS A 44 10.068 5.342 -3.279 1.00 0.00 N ATOM 704 CA LYS A 44 10.904 4.528 -4.146 1.00 0.00 C ATOM 705 C LYS A 44 11.249 3.220 -3.433 1.00 0.00 C ATOM 706 O LYS A 44 11.152 3.129 -2.211 1.00 0.00 O ATOM 707 CB LYS A 44 12.176 5.281 -4.541 1.00 0.00 C ATOM 708 CG LYS A 44 11.937 6.503 -5.417 1.00 0.00 C ATOM 709 CD LYS A 44 13.242 7.210 -5.750 1.00 0.00 C ATOM 710 CE LYS A 44 13.011 8.392 -6.680 1.00 0.00 C ATOM 711 NZ LYS A 44 14.280 9.098 -7.009 1.00 0.00 N ATOM 0 H LYS A 44 10.519 6.182 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 44 10.356 4.304 -5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.694 5.594 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.841 4.596 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.440 6.200 -6.339 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.267 7.194 -4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.715 7.555 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.930 6.506 -6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.541 8.044 -7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.318 9.091 -6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.078 9.896 -7.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.716 9.453 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.933 8.438 -7.478 1.00 0.00 H new ATOM 724 N ASN A 45 11.646 2.237 -4.229 1.00 0.00 N ATOM 725 CA ASN A 45 11.876 0.901 -3.710 1.00 0.00 C ATOM 726 C ASN A 45 13.172 0.889 -2.896 1.00 0.00 C ATOM 727 O ASN A 45 14.129 1.578 -3.238 1.00 0.00 O ATOM 728 CB ASN A 45 11.924 -0.135 -4.818 1.00 0.00 C ATOM 729 CG ASN A 45 10.606 -0.341 -5.512 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.535 -0.098 -4.940 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.673 -0.864 -6.710 1.00 0.00 N ATOM 0 H ASN A 45 11.814 2.340 -5.230 1.00 0.00 H new ATOM 0 HA ASN A 45 11.039 0.634 -3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.669 0.168 -5.554 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.257 -1.085 -4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.817 -1.091 -7.216 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.581 -1.045 -7.137 1.00 0.00 H new ATOM 738 N SER A 46 13.158 0.096 -1.834 1.00 0.00 N ATOM 739 CA SER A 46 14.336 -0.050 -0.993 1.00 0.00 C ATOM 740 C SER A 46 14.913 -1.458 -1.144 1.00 0.00 C ATOM 741 O SER A 46 14.348 -2.294 -1.848 1.00 0.00 O ATOM 742 CB SER A 46 13.990 0.239 0.454 1.00 0.00 C ATOM 743 OG SER A 46 13.145 -0.737 0.999 1.00 0.00 O ATOM 0 H SER A 46 12.351 -0.452 -1.536 1.00 0.00 H new ATOM 0 HA SER A 46 15.091 0.669 -1.310 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.906 0.293 1.042 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.509 1.214 0.523 1.00 0.00 H new ATOM 0 HG SER A 46 12.436 -0.952 0.357 1.00 0.00 H new ATOM 749 N LEU A 47 16.031 -1.680 -0.469 1.00 0.00 N ATOM 750 CA LEU A 47 16.732 -2.949 -0.576 1.00 0.00 C ATOM 751 C LEU A 47 15.993 -4.004 0.247 1.00 0.00 C ATOM 752 O LEU A 47 16.050 -5.194 -0.066 1.00 0.00 O ATOM 753 CB LEU A 47 18.185 -2.804 -0.107 1.00 0.00 C ATOM 754 CG LEU A 47 19.051 -1.859 -0.949 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.426 -1.704 -0.312 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.171 -2.403 -2.365 1.00 0.00 C ATOM 0 H LEU A 47 16.469 -1.002 0.155 1.00 0.00 H new ATOM 0 HA LEU A 47 16.753 -3.264 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.184 -2.449 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.649 -3.790 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 47 18.581 -0.876 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.034 -1.031 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.318 -1.292 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.912 -2.678 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.787 -1.730 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.633 -3.390 -2.338 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.179 -2.479 -2.811 1.00 0.00 H new ATOM 768 N LEU A 48 15.313 -3.533 1.282 1.00 0.00 N ATOM 769 CA LEU A 48 14.709 -4.431 2.253 1.00 0.00 C ATOM 770 C LEU A 48 13.248 -4.678 1.871 1.00 0.00 C ATOM 771 O LEU A 48 12.794 -5.819 1.849 1.00 0.00 O ATOM 772 CB LEU A 48 14.818 -3.849 3.667 1.00 0.00 C ATOM 773 CG LEU A 48 16.248 -3.638 4.179 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.220 -2.982 5.553 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.970 -4.977 4.236 1.00 0.00 C ATOM 0 H LEU A 48 15.167 -2.541 1.470 1.00 0.00 H new ATOM 0 HA LEU A 48 15.242 -5.382 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.296 -2.892 3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.297 -4.513 4.357 1.00 0.00 H new ATOM 0 HG LEU A 48 16.784 -2.978 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.240 -2.837 5.908 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.718 -2.017 5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.681 -3.623 6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.986 -4.827 4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.439 -5.649 4.910 1.00 0.00 H new ATOM 0 HD23 LEU A 48 17.003 -5.415 3.239 1.00 0.00 H new ATOM 787 N VAL A 49 12.554 -3.587 1.582 1.00 0.00 N ATOM 788 CA VAL A 49 11.134 -3.662 1.285 1.00 0.00 C ATOM 789 C VAL A 49 10.866 -3.009 -0.074 1.00 0.00 C ATOM 790 O VAL A 49 11.545 -2.055 -0.452 1.00 0.00 O ATOM 791 CB VAL A 49 10.282 -2.975 2.370 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.410 -3.713 3.694 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.697 -1.520 2.530 1.00 0.00 C ATOM 0 H VAL A 49 12.948 -2.647 1.547 1.00 0.00 H new ATOM 0 HA VAL A 49 10.850 -4.714 1.261 1.00 0.00 H new ATOM 0 HB VAL A 49 9.238 -3.004 2.058 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.802 -3.214 4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.067 -4.740 3.572 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.453 -3.714 4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.085 -1.050 3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.747 -1.471 2.820 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.557 -0.996 1.585 1.00 0.00 H new ATOM 803 N LYS A 50 9.876 -3.548 -0.769 1.00 0.00 N ATOM 804 CA LYS A 50 9.496 -3.016 -2.067 1.00 0.00 C ATOM 805 C LYS A 50 8.184 -2.241 -1.930 1.00 0.00 C ATOM 806 O LYS A 50 7.318 -2.614 -1.141 1.00 0.00 O ATOM 807 CB LYS A 50 9.357 -4.139 -3.097 1.00 0.00 C ATOM 808 CG LYS A 50 8.917 -3.674 -4.479 1.00 0.00 C ATOM 809 CD LYS A 50 8.753 -4.848 -5.432 1.00 0.00 C ATOM 810 CE LYS A 50 8.259 -4.391 -6.796 1.00 0.00 C ATOM 811 NZ LYS A 50 8.038 -5.536 -7.721 1.00 0.00 N ATOM 0 H LYS A 50 9.325 -4.348 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 50 10.277 -2.342 -2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.314 -4.653 -3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.637 -4.869 -2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.974 -3.133 -4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.652 -2.977 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.706 -5.364 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.049 -5.565 -5.010 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.328 -3.836 -6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.985 -3.706 -7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.702 -5.181 -8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.931 -6.051 -7.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.326 -6.177 -7.316 1.00 0.00 H new ATOM 824 N TYR A 51 8.080 -1.176 -2.713 1.00 0.00 N ATOM 825 CA TYR A 51 6.908 -0.318 -2.657 1.00 0.00 C ATOM 826 C TYR A 51 6.158 -0.330 -3.990 1.00 0.00 C ATOM 827 O TYR A 51 6.752 -0.106 -5.043 1.00 0.00 O ATOM 828 CB TYR A 51 7.311 1.112 -2.288 1.00 0.00 C ATOM 829 CG TYR A 51 7.934 1.238 -0.915 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.309 1.162 -0.747 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.145 1.435 0.208 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.883 1.276 0.504 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.708 1.551 1.464 1.00 0.00 C ATOM 834 CZ TYR A 51 9.079 1.471 1.609 1.00 0.00 C ATOM 835 OH TYR A 51 9.644 1.588 2.857 1.00 0.00 O ATOM 0 H TYR A 51 8.788 -0.888 -3.389 1.00 0.00 H new ATOM 0 HA TYR A 51 6.241 -0.705 -1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.016 1.484 -3.032 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.430 1.751 -2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.941 1.011 -1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.072 1.499 0.099 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.955 1.213 0.617 1.00 0.00 H new ATOM 0 HE2 TYR A 51 7.079 1.704 2.329 1.00 0.00 H new ATOM 0 HH TYR A 51 8.939 1.722 3.524 1.00 0.00 H new ATOM 845 N VAL A 52 4.861 -0.593 -3.900 1.00 0.00 N ATOM 846 CA VAL A 52 3.993 -0.482 -5.060 1.00 0.00 C ATOM 847 C VAL A 52 2.833 0.463 -4.737 1.00 0.00 C ATOM 848 O VAL A 52 2.208 0.345 -3.685 1.00 0.00 O ATOM 849 CB VAL A 52 3.442 -1.852 -5.498 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.567 -1.704 -6.734 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.580 -2.823 -5.768 1.00 0.00 C ATOM 0 H VAL A 52 4.392 -0.882 -3.042 1.00 0.00 H new ATOM 0 HA VAL A 52 4.583 -0.085 -5.886 1.00 0.00 H new ATOM 0 HB VAL A 52 2.832 -2.252 -4.688 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.186 -2.682 -7.029 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.731 -1.041 -6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.156 -1.283 -7.549 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.172 -3.785 -6.076 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.215 -2.428 -6.561 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.170 -2.953 -4.861 1.00 0.00 H new ATOM 861 N CYS A 53 2.582 1.377 -5.661 1.00 0.00 N ATOM 862 CA CYS A 53 1.482 2.313 -5.509 1.00 0.00 C ATOM 863 C CYS A 53 0.555 2.167 -6.719 1.00 0.00 C ATOM 864 O CYS A 53 0.972 1.677 -7.766 1.00 0.00 O ATOM 865 CB CYS A 53 1.977 3.750 -5.341 1.00 0.00 C ATOM 866 SG CYS A 53 3.320 3.959 -4.113 1.00 0.00 S ATOM 0 H CYS A 53 3.122 1.490 -6.519 1.00 0.00 H new ATOM 0 HA CYS A 53 0.930 2.081 -4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.327 4.115 -6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.135 4.378 -5.049 1.00 0.00 H new ATOM 871 N CYS A 54 -0.681 2.600 -6.532 1.00 0.00 N ATOM 872 CA CYS A 54 -1.639 2.622 -7.625 1.00 0.00 C ATOM 873 C CYS A 54 -2.710 3.668 -7.304 1.00 0.00 C ATOM 874 O CYS A 54 -3.045 3.884 -6.141 1.00 0.00 O ATOM 875 CB CYS A 54 -2.248 1.240 -7.871 1.00 0.00 C ATOM 876 SG CYS A 54 -2.804 0.366 -6.363 1.00 0.00 S ATOM 0 H CYS A 54 -1.043 2.939 -5.640 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.132 2.894 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.098 1.348 -8.545 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.512 0.620 -8.382 1.00 0.00 H new ATOM 881 N ASN A 55 -3.218 4.291 -8.359 1.00 0.00 N ATOM 882 CA ASN A 55 -3.929 5.549 -8.213 1.00 0.00 C ATOM 883 C ASN A 55 -5.432 5.297 -8.347 1.00 0.00 C ATOM 884 O ASN A 55 -6.165 6.140 -8.863 1.00 0.00 O ATOM 885 CB ASN A 55 -3.462 6.582 -9.222 1.00 0.00 C ATOM 886 CG ASN A 55 -3.679 6.173 -10.652 1.00 0.00 C ATOM 887 OD1 ASN A 55 -4.017 5.020 -10.945 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.407 7.087 -11.548 1.00 0.00 N ATOM 0 H ASN A 55 -3.151 3.947 -9.317 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.714 5.955 -7.224 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.987 7.519 -9.038 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.401 6.775 -9.066 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.470 6.862 -12.541 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.132 8.024 -11.253 1.00 0.00 H new ATOM 895 N THR A 56 -5.849 4.133 -7.871 1.00 0.00 N ATOM 896 CA THR A 56 -7.264 3.800 -7.840 1.00 0.00 C ATOM 897 C THR A 56 -7.635 3.181 -6.490 1.00 0.00 C ATOM 898 O THR A 56 -6.762 2.887 -5.676 1.00 0.00 O ATOM 899 CB THR A 56 -7.643 2.827 -8.972 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.859 1.631 -8.861 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.397 3.466 -10.329 1.00 0.00 C ATOM 0 H THR A 56 -5.232 3.408 -7.504 1.00 0.00 H new ATOM 0 HA THR A 56 -7.820 4.726 -7.984 1.00 0.00 H new ATOM 0 HB THR A 56 -8.702 2.585 -8.883 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.102 1.012 -9.581 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.670 2.764 -11.117 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.002 4.368 -10.421 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.342 3.725 -10.424 1.00 0.00 H new ATOM 909 N ASP A 57 -8.934 3.002 -6.296 1.00 0.00 N ATOM 910 CA ASP A 57 -9.446 2.592 -4.999 1.00 0.00 C ATOM 911 C ASP A 57 -9.311 1.074 -4.860 1.00 0.00 C ATOM 912 O ASP A 57 -9.578 0.333 -5.806 1.00 0.00 O ATOM 913 CB ASP A 57 -10.903 3.024 -4.826 1.00 0.00 C ATOM 914 CG ASP A 57 -11.104 4.530 -4.718 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.475 5.135 -3.883 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.760 5.084 -5.568 1.00 0.00 O ATOM 0 H ASP A 57 -9.646 3.133 -7.014 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.864 3.078 -4.216 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.482 2.652 -5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.306 2.551 -3.930 1.00 0.00 H new ATOM 922 N ARG A 58 -8.896 0.654 -3.673 1.00 0.00 N ATOM 923 CA ARG A 58 -8.878 -0.761 -3.345 1.00 0.00 C ATOM 924 C ARG A 58 -8.101 -1.544 -4.404 1.00 0.00 C ATOM 925 O ARG A 58 -8.449 -2.681 -4.722 1.00 0.00 O ATOM 926 CB ARG A 58 -10.277 -1.321 -3.138 1.00 0.00 C ATOM 927 CG ARG A 58 -11.090 -0.630 -2.056 1.00 0.00 C ATOM 928 CD ARG A 58 -12.342 -1.335 -1.683 1.00 0.00 C ATOM 929 NE ARG A 58 -12.139 -2.610 -1.012 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.104 -3.525 -0.800 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.346 -3.298 -1.168 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.775 -4.650 -0.188 1.00 0.00 N ATOM 0 H ARG A 58 -8.570 1.269 -2.927 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.361 -0.875 -2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.822 -1.255 -4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.196 -2.379 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.470 -0.522 -1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.341 0.376 -2.394 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.930 -0.686 -1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.932 -1.503 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.199 -2.826 -0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.591 -2.418 -1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.065 -4.002 -1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.812 -4.806 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.484 -5.362 -0.013 1.00 0.00 H new ATOM 945 N CYS A 59 -7.062 -0.905 -4.923 1.00 0.00 N ATOM 946 CA CYS A 59 -6.262 -1.507 -5.974 1.00 0.00 C ATOM 947 C CYS A 59 -5.169 -2.354 -5.321 1.00 0.00 C ATOM 948 O CYS A 59 -4.728 -3.354 -5.886 1.00 0.00 O ATOM 949 CB CYS A 59 -5.680 -0.452 -6.918 1.00 0.00 C ATOM 950 SG CYS A 59 -4.738 0.881 -6.091 1.00 0.00 S ATOM 0 H CYS A 59 -6.757 0.024 -4.634 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.893 -2.145 -6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.027 -0.948 -7.636 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.495 -0.003 -7.486 1.00 0.00 H new ATOM 955 N ASN A 60 -4.758 -1.922 -4.137 1.00 0.00 N ATOM 956 CA ASN A 60 -3.695 -2.602 -3.419 1.00 0.00 C ATOM 957 C ASN A 60 -4.307 -3.586 -2.420 1.00 0.00 C ATOM 958 O ASN A 60 -5.384 -4.129 -2.659 1.00 0.00 O ATOM 959 CB ASN A 60 -2.835 -1.608 -2.636 1.00 0.00 C ATOM 960 CG ASN A 60 -3.626 -0.986 -1.484 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.809 -1.229 -1.306 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.911 -0.172 -0.713 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.736 -3.833 -1.393 1.00 0.00 O ATOM 0 H ASN A 60 -5.143 -1.108 -3.657 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.074 -3.120 -4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.953 -2.115 -2.244 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.481 -0.823 -3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.349 0.292 0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.925 -0.012 -0.917 1.00 0.00 H new TER 970 ASN A 60