USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 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 Set 1.1: A 24 MET CE :methyl 160:sc= -0.199 (180deg=-0.938) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl 166:sc=-0.00996 (180deg=-0.25) USER MOD Single : A 0 MET N :NH3+ -140:sc= 0.452 (180deg=0.173) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.92 K(o=1.9,f=-7.4!) 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+ 172:sc= 0 (180deg=-0.044) USER MOD Single : A 19 ASN : amide:sc= -0.347 K(o=-0.35,f=-2.2) 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 26 MET CE :methyl -156:sc= 0 (180deg=-0.391) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.038 (180deg=-0.332) 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= 0.758 K(o=0.76,f=-3.3!) USER MOD Single : A 46 SER OG : rot -49:sc= 1.34 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.00544 K(o=0.0054,f=-3.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.53! USER MOD Single : A 60 ASN : amide:sc= -3.38! C(o=-3.4!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.529 10.510 2.300 1.00 0.00 N ATOM 2 CA MET A 0 -10.914 10.816 0.934 1.00 0.00 C ATOM 3 C MET A 0 -11.177 9.534 0.138 1.00 0.00 C ATOM 4 O MET A 0 -12.326 9.125 -0.023 1.00 0.00 O ATOM 5 CB MET A 0 -9.828 11.651 0.258 1.00 0.00 C ATOM 6 CG MET A 0 -9.676 13.058 0.819 1.00 0.00 C ATOM 7 SD MET A 0 -8.353 13.986 0.018 1.00 0.00 S ATOM 8 CE MET A 0 -9.064 14.258 -1.603 1.00 0.00 C ATOM 0 H1 MET A 0 -10.981 11.187 2.948 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.835 9.545 2.539 1.00 0.00 H new ATOM 0 H3 MET A 0 -9.495 10.579 2.393 1.00 0.00 H new ATOM 0 HA MET A 0 -11.839 11.392 0.958 1.00 0.00 H new ATOM 0 HB2 MET A 0 -8.875 11.130 0.352 1.00 0.00 H new ATOM 0 HB3 MET A 0 -10.050 11.720 -0.807 1.00 0.00 H new ATOM 0 HG2 MET A 0 -10.616 13.596 0.699 1.00 0.00 H new ATOM 0 HG3 MET A 0 -9.477 12.999 1.889 1.00 0.00 H new ATOM 0 HE1 MET A 0 -8.488 15.019 -2.130 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.041 13.328 -2.171 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.096 14.593 -1.496 1.00 0.00 H new ATOM 21 N LEU A 1 -10.095 8.939 -0.338 1.00 0.00 N ATOM 22 CA LEU A 1 -10.194 7.711 -1.109 1.00 0.00 C ATOM 23 C LEU A 1 -10.209 6.515 -0.155 1.00 0.00 C ATOM 24 O LEU A 1 -10.206 6.688 1.063 1.00 0.00 O ATOM 25 CB LEU A 1 -9.032 7.605 -2.105 1.00 0.00 C ATOM 26 CG LEU A 1 -8.989 8.701 -3.177 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.817 8.465 -4.120 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.303 8.715 -3.945 1.00 0.00 C ATOM 0 H LEU A 1 -9.144 9.284 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.121 7.718 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.095 7.626 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.087 6.636 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.852 9.671 -2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.796 9.249 -4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.886 8.482 -3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.930 7.495 -4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.271 9.494 -4.706 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.456 7.747 -4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.125 8.914 -3.257 1.00 0.00 H new ATOM 40 N LYS A 2 -10.227 5.329 -0.744 1.00 0.00 N ATOM 41 CA LYS A 2 -10.222 4.104 0.039 1.00 0.00 C ATOM 42 C LYS A 2 -9.087 3.199 -0.447 1.00 0.00 C ATOM 43 O LYS A 2 -8.971 2.929 -1.640 1.00 0.00 O ATOM 44 CB LYS A 2 -11.569 3.387 -0.063 1.00 0.00 C ATOM 45 CG LYS A 2 -12.056 3.161 -1.487 1.00 0.00 C ATOM 46 CD LYS A 2 -13.434 2.518 -1.507 1.00 0.00 C ATOM 47 CE LYS A 2 -13.934 2.320 -2.929 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.319 1.777 -2.963 1.00 0.00 N ATOM 0 H LYS A 2 -10.245 5.189 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.060 4.351 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.492 2.422 0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.318 3.968 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.089 4.113 -2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.348 2.525 -2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.396 1.556 -0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.137 3.143 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.905 3.272 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.265 1.640 -3.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.621 1.657 -3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.343 0.856 -2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.963 2.437 -2.482 1.00 0.00 H new ATOM 61 N CYS A 3 -8.280 2.755 0.506 1.00 0.00 N ATOM 62 CA CYS A 3 -7.251 1.772 0.216 1.00 0.00 C ATOM 63 C CYS A 3 -7.504 0.540 1.088 1.00 0.00 C ATOM 64 O CYS A 3 -8.297 0.591 2.025 1.00 0.00 O ATOM 65 CB CYS A 3 -5.847 2.343 0.428 1.00 0.00 C ATOM 66 SG CYS A 3 -5.470 3.841 -0.553 1.00 0.00 S ATOM 0 H CYS A 3 -8.318 3.058 1.479 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.301 1.488 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.721 2.577 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.116 1.572 0.183 1.00 0.00 H new ATOM 71 N ASN A 4 -6.813 -0.538 0.747 1.00 0.00 N ATOM 72 CA ASN A 4 -7.093 -1.829 1.351 1.00 0.00 C ATOM 73 C ASN A 4 -6.132 -2.059 2.519 1.00 0.00 C ATOM 74 O ASN A 4 -4.951 -1.728 2.431 1.00 0.00 O ATOM 75 CB ASN A 4 -6.998 -2.959 0.342 1.00 0.00 C ATOM 76 CG ASN A 4 -8.121 -2.973 -0.658 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.245 -2.548 -0.365 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.846 -3.533 -1.808 1.00 0.00 N ATOM 0 H ASN A 4 -6.059 -0.543 0.060 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.119 -1.822 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.050 -2.880 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.986 -3.910 0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.576 -3.635 -2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.902 -3.867 -2.000 1.00 0.00 H new ATOM 85 N LYS A 5 -6.674 -2.627 3.586 1.00 0.00 N ATOM 86 CA LYS A 5 -5.854 -3.054 4.705 1.00 0.00 C ATOM 87 C LYS A 5 -5.061 -4.301 4.303 1.00 0.00 C ATOM 88 O LYS A 5 -5.210 -4.803 3.190 1.00 0.00 O ATOM 89 CB LYS A 5 -6.714 -3.332 5.939 1.00 0.00 C ATOM 90 CG LYS A 5 -7.429 -2.108 6.496 1.00 0.00 C ATOM 91 CD LYS A 5 -8.206 -2.449 7.758 1.00 0.00 C ATOM 92 CE LYS A 5 -8.956 -1.236 8.292 1.00 0.00 C ATOM 93 NZ LYS A 5 -9.747 -1.562 9.509 1.00 0.00 N ATOM 0 H LYS A 5 -7.673 -2.801 3.699 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.160 -2.254 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.457 -4.088 5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.082 -3.755 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.701 -1.327 6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.109 -1.708 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.912 -3.252 7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.521 -2.820 8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.245 -0.443 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.622 -0.852 7.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.242 -0.709 9.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.443 -2.301 9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.109 -1.904 10.256 1.00 0.00 H new ATOM 106 N LEU A 6 -4.236 -4.763 5.231 1.00 0.00 N ATOM 107 CA LEU A 6 -3.672 -6.099 5.133 1.00 0.00 C ATOM 108 C LEU A 6 -4.802 -7.114 4.958 1.00 0.00 C ATOM 109 O LEU A 6 -4.665 -8.078 4.206 1.00 0.00 O ATOM 110 CB LEU A 6 -2.765 -6.387 6.330 1.00 0.00 C ATOM 111 CG LEU A 6 -2.051 -7.741 6.321 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.123 -7.865 5.113 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.312 -7.980 7.639 1.00 0.00 C ATOM 0 H LEU A 6 -3.944 -4.236 6.054 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.033 -6.179 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.011 -5.602 6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.364 -6.320 7.238 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.805 -8.523 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.629 -8.836 5.132 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.705 -7.772 4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.372 -7.075 5.148 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.813 -8.949 7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.570 -7.195 7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.025 -7.967 8.463 1.00 0.00 H new ATOM 125 N VAL A 7 -5.894 -6.864 5.668 1.00 0.00 N ATOM 126 CA VAL A 7 -7.112 -7.626 5.459 1.00 0.00 C ATOM 127 C VAL A 7 -7.821 -7.114 4.203 1.00 0.00 C ATOM 128 O VAL A 7 -8.167 -5.937 4.119 1.00 0.00 O ATOM 129 CB VAL A 7 -8.062 -7.532 6.667 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.349 -8.296 6.395 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.384 -8.065 7.921 1.00 0.00 C ATOM 0 H VAL A 7 -5.959 -6.144 6.388 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.837 -8.674 5.336 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.311 -6.483 6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.008 -8.218 7.260 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.845 -7.873 5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.117 -9.345 6.209 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.070 -7.991 8.765 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.107 -9.108 7.769 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.489 -7.478 8.128 1.00 0.00 H new ATOM 141 N PRO A 8 -8.020 -8.048 3.234 1.00 0.00 N ATOM 142 CA PRO A 8 -8.409 -7.659 1.889 1.00 0.00 C ATOM 143 C PRO A 8 -9.910 -7.367 1.818 1.00 0.00 C ATOM 144 O PRO A 8 -10.414 -6.940 0.780 1.00 0.00 O ATOM 145 CB PRO A 8 -8.008 -8.858 1.026 1.00 0.00 C ATOM 146 CG PRO A 8 -8.028 -10.016 1.964 1.00 0.00 C ATOM 147 CD PRO A 8 -7.563 -9.465 3.287 1.00 0.00 C ATOM 0 HA PRO A 8 -7.928 -6.741 1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.705 -9.004 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.020 -8.719 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.029 -10.440 2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.371 -10.814 1.618 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.005 -10.001 4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.481 -9.537 3.397 1.00 0.00 H new ATOM 155 N ILE A 9 -10.581 -7.605 2.934 1.00 0.00 N ATOM 156 CA ILE A 9 -12.015 -7.380 3.010 1.00 0.00 C ATOM 157 C ILE A 9 -12.293 -6.207 3.950 1.00 0.00 C ATOM 158 O ILE A 9 -13.403 -6.068 4.463 1.00 0.00 O ATOM 159 CB ILE A 9 -12.768 -8.630 3.500 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.287 -9.029 4.898 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.583 -9.780 2.522 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.165 -10.055 5.576 1.00 0.00 C ATOM 0 H ILE A 9 -10.158 -7.952 3.795 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.374 -7.153 2.006 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.831 -8.395 3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.274 -9.424 4.824 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.237 -8.137 5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.122 -10.656 2.884 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.972 -9.493 1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.523 -10.017 2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.760 -10.287 6.561 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.174 -9.657 5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.195 -10.963 4.974 1.00 0.00 H new ATOM 174 N ALA A 10 -11.267 -5.393 4.150 1.00 0.00 N ATOM 175 CA ALA A 10 -11.405 -4.200 4.969 1.00 0.00 C ATOM 176 C ALA A 10 -10.526 -3.087 4.393 1.00 0.00 C ATOM 177 O ALA A 10 -9.396 -3.338 3.975 1.00 0.00 O ATOM 178 CB ALA A 10 -11.051 -4.532 6.419 1.00 0.00 C ATOM 0 H ALA A 10 -10.336 -5.536 3.759 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.435 -3.845 4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.155 -3.637 7.033 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.723 -5.306 6.790 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.023 -4.890 6.470 1.00 0.00 H new ATOM 184 N TYR A 11 -11.078 -1.882 4.389 1.00 0.00 N ATOM 185 CA TYR A 11 -10.396 -0.749 3.789 1.00 0.00 C ATOM 186 C TYR A 11 -10.210 0.379 4.807 1.00 0.00 C ATOM 187 O TYR A 11 -10.936 0.453 5.797 1.00 0.00 O ATOM 188 CB TYR A 11 -11.174 -0.244 2.572 1.00 0.00 C ATOM 189 CG TYR A 11 -12.549 0.293 2.902 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.740 1.639 3.181 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.651 -0.547 2.931 1.00 0.00 C ATOM 192 CE1 TYR A 11 -13.994 2.135 3.484 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.910 -0.062 3.233 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.077 1.280 3.508 1.00 0.00 C ATOM 195 OH TYR A 11 -16.328 1.768 3.808 1.00 0.00 O ATOM 0 H TYR A 11 -11.990 -1.666 4.792 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.410 -1.079 3.463 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.596 0.541 2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.275 -1.058 1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.894 2.310 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.524 -1.597 2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.125 3.185 3.701 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.758 -0.730 3.254 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.980 1.036 3.781 1.00 0.00 H new ATOM 205 N LYS A 12 -9.234 1.230 4.526 1.00 0.00 N ATOM 206 CA LYS A 12 -9.033 2.427 5.324 1.00 0.00 C ATOM 207 C LYS A 12 -9.395 3.659 4.491 1.00 0.00 C ATOM 208 O LYS A 12 -9.232 3.656 3.272 1.00 0.00 O ATOM 209 CB LYS A 12 -7.588 2.514 5.818 1.00 0.00 C ATOM 210 CG LYS A 12 -7.199 1.431 6.816 1.00 0.00 C ATOM 211 CD LYS A 12 -5.783 1.639 7.334 1.00 0.00 C ATOM 212 CE LYS A 12 -5.447 0.648 8.439 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.101 0.901 9.022 1.00 0.00 N ATOM 0 H LYS A 12 -8.574 1.114 3.757 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.681 2.384 6.200 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.919 2.457 4.959 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.432 3.489 6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.899 1.436 7.652 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.275 0.452 6.342 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.074 1.527 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.677 2.656 7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.200 0.711 9.224 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.485 -0.366 8.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.911 0.205 9.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.379 0.816 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.072 1.859 9.425 1.00 0.00 H new ATOM 226 N THR A 13 -9.881 4.679 5.182 1.00 0.00 N ATOM 227 CA THR A 13 -10.118 5.965 4.550 1.00 0.00 C ATOM 228 C THR A 13 -8.820 6.771 4.476 1.00 0.00 C ATOM 229 O THR A 13 -8.135 6.946 5.483 1.00 0.00 O ATOM 230 CB THR A 13 -11.184 6.780 5.305 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.409 6.037 5.357 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.431 8.110 4.609 1.00 0.00 C ATOM 0 H THR A 13 -10.117 4.641 6.174 1.00 0.00 H new ATOM 0 HA THR A 13 -10.485 5.769 3.543 1.00 0.00 H new ATOM 0 HB THR A 13 -10.824 6.972 6.316 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.086 6.556 5.839 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.187 8.672 5.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.504 8.683 4.579 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.779 7.929 3.592 1.00 0.00 H new ATOM 240 N CYS A 14 -8.518 7.238 3.273 1.00 0.00 N ATOM 241 CA CYS A 14 -7.248 7.901 3.024 1.00 0.00 C ATOM 242 C CYS A 14 -7.276 9.265 3.717 1.00 0.00 C ATOM 243 O CYS A 14 -8.315 9.920 3.763 1.00 0.00 O ATOM 244 CB CYS A 14 -6.962 8.027 1.526 1.00 0.00 C ATOM 245 SG CYS A 14 -6.629 6.443 0.673 1.00 0.00 S ATOM 0 H CYS A 14 -9.130 7.171 2.460 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.434 7.303 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.814 8.509 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.104 8.685 1.388 1.00 0.00 H new ATOM 250 N PRO A 15 -6.090 9.661 4.250 1.00 0.00 N ATOM 251 CA PRO A 15 -5.930 10.991 4.810 1.00 0.00 C ATOM 252 C PRO A 15 -5.912 12.053 3.707 1.00 0.00 C ATOM 253 O PRO A 15 -5.571 11.758 2.563 1.00 0.00 O ATOM 254 CB PRO A 15 -4.600 10.917 5.567 1.00 0.00 C ATOM 255 CG PRO A 15 -3.790 9.929 4.800 1.00 0.00 C ATOM 256 CD PRO A 15 -4.775 8.899 4.314 1.00 0.00 C ATOM 0 HA PRO A 15 -6.753 11.280 5.464 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.109 11.890 5.604 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.747 10.595 6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.275 10.406 3.966 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.024 9.475 5.429 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.493 8.504 3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.836 8.051 4.995 1.00 0.00 H new ATOM 264 N GLU A 16 -6.285 13.266 4.091 1.00 0.00 N ATOM 265 CA GLU A 16 -6.302 14.375 3.153 1.00 0.00 C ATOM 266 C GLU A 16 -4.912 14.579 2.545 1.00 0.00 C ATOM 267 O GLU A 16 -3.911 14.561 3.260 1.00 0.00 O ATOM 268 CB GLU A 16 -6.778 15.655 3.843 1.00 0.00 C ATOM 269 CG GLU A 16 -6.869 16.867 2.926 1.00 0.00 C ATOM 270 CD GLU A 16 -7.391 18.070 3.661 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.684 17.950 4.826 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.392 19.135 3.091 1.00 0.00 O ATOM 0 H GLU A 16 -6.578 13.504 5.039 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.000 14.138 2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.759 15.473 4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.098 15.885 4.663 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.885 17.089 2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.523 16.640 2.084 1.00 0.00 H new ATOM 280 N GLY A 17 -4.897 14.768 1.234 1.00 0.00 N ATOM 281 CA GLY A 17 -3.650 15.011 0.528 1.00 0.00 C ATOM 282 C GLY A 17 -3.125 13.727 -0.113 1.00 0.00 C ATOM 283 O GLY A 17 -2.337 13.776 -1.056 1.00 0.00 O ATOM 0 H GLY A 17 -5.728 14.758 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.805 15.769 -0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.907 15.406 1.220 1.00 0.00 H new ATOM 287 N LYS A 18 -3.582 12.603 0.424 1.00 0.00 N ATOM 288 CA LYS A 18 -3.211 11.308 -0.121 1.00 0.00 C ATOM 289 C LYS A 18 -4.262 10.868 -1.140 1.00 0.00 C ATOM 290 O LYS A 18 -5.429 11.242 -1.033 1.00 0.00 O ATOM 291 CB LYS A 18 -3.069 10.270 0.994 1.00 0.00 C ATOM 292 CG LYS A 18 -1.896 10.515 1.934 1.00 0.00 C ATOM 293 CD LYS A 18 -1.921 11.928 2.495 1.00 0.00 C ATOM 294 CE LYS A 18 -0.983 12.070 3.684 1.00 0.00 C ATOM 295 NZ LYS A 18 0.426 11.753 3.324 1.00 0.00 N ATOM 0 H LYS A 18 -4.205 12.564 1.230 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.245 11.393 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.989 10.253 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.959 9.283 0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.928 9.796 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.960 10.350 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.634 12.635 1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.936 12.183 2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.038 13.088 4.070 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.310 11.407 4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.050 11.991 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.510 10.739 3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.704 12.307 2.489 1.00 0.00 H new ATOM 308 N ASN A 19 -3.813 10.079 -2.103 1.00 0.00 N ATOM 309 CA ASN A 19 -4.605 9.827 -3.295 1.00 0.00 C ATOM 310 C ASN A 19 -4.222 8.465 -3.879 1.00 0.00 C ATOM 311 O ASN A 19 -5.037 7.813 -4.530 1.00 0.00 O ATOM 312 CB ASN A 19 -4.435 10.925 -4.329 1.00 0.00 C ATOM 313 CG ASN A 19 -5.259 10.721 -5.570 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.022 9.793 -6.352 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.172 11.631 -5.797 1.00 0.00 N ATOM 0 H ASN A 19 -2.910 9.605 -2.083 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.658 9.819 -3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.704 11.881 -3.879 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.383 10.989 -4.608 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.727 11.594 -6.652 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.328 12.377 -5.119 1.00 0.00 H new ATOM 322 N LEU A 20 -2.980 8.077 -3.624 1.00 0.00 N ATOM 323 CA LEU A 20 -2.481 6.801 -4.110 1.00 0.00 C ATOM 324 C LEU A 20 -2.670 5.739 -3.026 1.00 0.00 C ATOM 325 O LEU A 20 -2.731 6.061 -1.839 1.00 0.00 O ATOM 326 CB LEU A 20 -1.006 6.915 -4.514 1.00 0.00 C ATOM 327 CG LEU A 20 -0.666 8.116 -5.408 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.796 8.055 -5.828 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.578 8.118 -6.625 1.00 0.00 C ATOM 0 H LEU A 20 -2.306 8.623 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.044 6.508 -4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.401 6.973 -3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.716 6.002 -5.033 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.823 9.040 -4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.028 8.911 -6.462 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.430 8.077 -4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.977 7.134 -6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.336 8.971 -7.259 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.436 7.195 -7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.616 8.189 -6.301 1.00 0.00 H new ATOM 341 N CYS A 21 -2.755 4.494 -3.469 1.00 0.00 N ATOM 342 CA CYS A 21 -2.720 3.368 -2.552 1.00 0.00 C ATOM 343 C CYS A 21 -1.390 2.636 -2.741 1.00 0.00 C ATOM 344 O CYS A 21 -0.952 2.417 -3.869 1.00 0.00 O ATOM 345 CB CYS A 21 -3.919 2.436 -2.754 1.00 0.00 C ATOM 346 SG CYS A 21 -5.550 3.212 -2.468 1.00 0.00 S ATOM 0 H CYS A 21 -2.848 4.240 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.792 3.729 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.891 2.046 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.815 1.583 -2.083 1.00 0.00 H new ATOM 351 N TYR A 22 -0.785 2.275 -1.618 1.00 0.00 N ATOM 352 CA TYR A 22 0.506 1.608 -1.645 1.00 0.00 C ATOM 353 C TYR A 22 0.438 0.253 -0.939 1.00 0.00 C ATOM 354 O TYR A 22 -0.360 0.066 -0.022 1.00 0.00 O ATOM 355 CB TYR A 22 1.574 2.492 -0.996 1.00 0.00 C ATOM 356 CG TYR A 22 1.524 2.503 0.516 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.201 1.546 1.258 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.801 3.471 1.197 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.159 1.551 2.639 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.752 3.486 2.577 1.00 0.00 C ATOM 361 CZ TYR A 22 1.433 2.523 3.295 1.00 0.00 C ATOM 362 OH TYR A 22 1.387 2.535 4.670 1.00 0.00 O ATOM 0 H TYR A 22 -1.165 2.432 -0.684 1.00 0.00 H new ATOM 0 HA TYR A 22 0.777 1.435 -2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.558 2.149 -1.315 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.458 3.512 -1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.771 0.784 0.747 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.267 4.226 0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.691 0.798 3.201 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.184 4.247 3.092 1.00 0.00 H new ATOM 0 HH TYR A 22 0.834 3.285 4.972 1.00 0.00 H new ATOM 372 N LYS A 23 1.285 -0.657 -1.396 1.00 0.00 N ATOM 373 CA LYS A 23 1.472 -1.921 -0.699 1.00 0.00 C ATOM 374 C LYS A 23 2.969 -2.188 -0.531 1.00 0.00 C ATOM 375 O LYS A 23 3.772 -1.791 -1.373 1.00 0.00 O ATOM 376 CB LYS A 23 0.799 -3.065 -1.458 1.00 0.00 C ATOM 377 CG LYS A 23 1.309 -3.263 -2.880 1.00 0.00 C ATOM 378 CD LYS A 23 0.674 -4.483 -3.530 1.00 0.00 C ATOM 379 CE LYS A 23 -0.832 -4.506 -3.316 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.476 -5.657 -4.003 1.00 0.00 N ATOM 0 H LYS A 23 1.849 -0.546 -2.239 1.00 0.00 H new ATOM 0 HA LYS A 23 1.006 -1.859 0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.945 -3.990 -0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.275 -2.880 -1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.089 -2.376 -3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.393 -3.378 -2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.891 -4.482 -4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.116 -5.389 -3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.045 -4.556 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.265 -3.576 -3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.501 -5.634 -3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.295 -5.597 -5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.083 -6.546 -3.634 1.00 0.00 H new ATOM 393 N MET A 24 3.298 -2.859 0.562 1.00 0.00 N ATOM 394 CA MET A 24 4.690 -3.098 0.903 1.00 0.00 C ATOM 395 C MET A 24 5.025 -4.589 0.833 1.00 0.00 C ATOM 396 O MET A 24 4.247 -5.427 1.286 1.00 0.00 O ATOM 397 CB MET A 24 4.990 -2.548 2.296 1.00 0.00 C ATOM 398 CG MET A 24 4.833 -1.039 2.425 1.00 0.00 C ATOM 399 SD MET A 24 5.124 -0.451 4.106 1.00 0.00 S ATOM 400 CE MET A 24 6.779 -1.066 4.398 1.00 0.00 C ATOM 0 H MET A 24 2.625 -3.245 1.224 1.00 0.00 H new ATOM 0 HA MET A 24 5.315 -2.580 0.176 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.329 -3.032 3.014 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.010 -2.819 2.568 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.529 -0.546 1.746 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.828 -0.754 2.113 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.236 -0.508 5.215 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.733 -2.123 4.661 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.378 -0.943 3.495 1.00 0.00 H new ATOM 410 N PHE A 25 6.184 -4.876 0.262 1.00 0.00 N ATOM 411 CA PHE A 25 6.680 -6.242 0.218 1.00 0.00 C ATOM 412 C PHE A 25 7.955 -6.390 1.054 1.00 0.00 C ATOM 413 O PHE A 25 8.583 -5.397 1.415 1.00 0.00 O ATOM 414 CB PHE A 25 6.940 -6.667 -1.228 1.00 0.00 C ATOM 415 CG PHE A 25 5.707 -6.680 -2.087 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.250 -5.517 -2.687 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.002 -7.856 -2.294 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.116 -5.528 -3.478 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.869 -7.870 -3.084 1.00 0.00 C ATOM 420 CZ PHE A 25 3.426 -6.704 -3.676 1.00 0.00 C ATOM 0 H PHE A 25 6.795 -4.186 -0.175 1.00 0.00 H new ATOM 0 HA PHE A 25 5.917 -6.894 0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.672 -5.991 -1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.384 -7.663 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.786 -4.592 -2.535 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.343 -8.771 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.771 -4.615 -3.941 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.330 -8.793 -3.239 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.540 -6.714 -4.293 1.00 0.00 H new ATOM 430 N MET A 26 8.297 -7.639 1.336 1.00 0.00 N ATOM 431 CA MET A 26 9.626 -7.955 1.830 1.00 0.00 C ATOM 432 C MET A 26 10.368 -8.876 0.860 1.00 0.00 C ATOM 433 O MET A 26 9.768 -9.773 0.269 1.00 0.00 O ATOM 434 CB MET A 26 9.532 -8.600 3.212 1.00 0.00 C ATOM 435 CG MET A 26 8.957 -7.695 4.292 1.00 0.00 C ATOM 436 SD MET A 26 8.862 -8.505 5.901 1.00 0.00 S ATOM 437 CE MET A 26 8.184 -7.188 6.905 1.00 0.00 C ATOM 0 H MET A 26 7.678 -8.443 1.232 1.00 0.00 H new ATOM 0 HA MET A 26 10.191 -7.027 1.910 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.915 -9.496 3.140 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.528 -8.922 3.517 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.573 -6.800 4.376 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.960 -7.369 3.994 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.451 -7.352 7.949 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.588 -6.232 6.573 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.099 -7.177 6.806 1.00 0.00 H new ATOM 447 N MET A 27 11.660 -8.619 0.723 1.00 0.00 N ATOM 448 CA MET A 27 12.458 -9.312 -0.273 1.00 0.00 C ATOM 449 C MET A 27 12.200 -10.820 -0.233 1.00 0.00 C ATOM 450 O MET A 27 12.294 -11.498 -1.255 1.00 0.00 O ATOM 451 CB MET A 27 13.941 -9.019 -0.053 1.00 0.00 C ATOM 452 CG MET A 27 14.380 -7.628 -0.489 1.00 0.00 C ATOM 453 SD MET A 27 14.106 -7.331 -2.247 1.00 0.00 S ATOM 454 CE MET A 27 15.288 -8.466 -2.968 1.00 0.00 C ATOM 0 H MET A 27 12.174 -7.941 1.285 1.00 0.00 H new ATOM 0 HA MET A 27 12.167 -8.948 -1.258 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.170 -9.144 1.005 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.529 -9.759 -0.596 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.837 -6.882 0.090 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.438 -7.498 -0.263 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.435 -8.219 -4.019 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.238 -8.385 -2.440 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.912 -9.485 -2.884 1.00 0.00 H new ATOM 464 N SER A 28 11.880 -11.301 0.960 1.00 0.00 N ATOM 465 CA SER A 28 11.473 -12.686 1.124 1.00 0.00 C ATOM 466 C SER A 28 10.153 -12.934 0.390 1.00 0.00 C ATOM 467 O SER A 28 10.113 -13.676 -0.590 1.00 0.00 O ATOM 468 CB SER A 28 11.345 -13.026 2.596 1.00 0.00 C ATOM 469 OG SER A 28 10.958 -14.358 2.796 1.00 0.00 O ATOM 0 H SER A 28 11.894 -10.756 1.822 1.00 0.00 H new ATOM 0 HA SER A 28 12.235 -13.334 0.691 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.298 -12.847 3.094 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.614 -12.363 3.059 1.00 0.00 H new ATOM 0 HG SER A 28 10.888 -14.538 3.757 1.00 0.00 H new ATOM 475 N ASP A 29 9.106 -12.299 0.895 1.00 0.00 N ATOM 476 CA ASP A 29 7.770 -12.522 0.367 1.00 0.00 C ATOM 477 C ASP A 29 7.449 -11.441 -0.667 1.00 0.00 C ATOM 478 O ASP A 29 6.810 -10.440 -0.345 1.00 0.00 O ATOM 479 CB ASP A 29 6.732 -12.523 1.490 1.00 0.00 C ATOM 480 CG ASP A 29 5.326 -12.907 1.047 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.149 -13.200 -0.112 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.478 -13.057 1.894 1.00 0.00 O ATOM 0 H ASP A 29 9.155 -11.630 1.664 1.00 0.00 H new ATOM 0 HA ASP A 29 7.735 -13.500 -0.113 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.056 -13.215 2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.700 -11.530 1.939 1.00 0.00 H new ATOM 488 N LEU A 30 7.905 -11.680 -1.888 1.00 0.00 N ATOM 489 CA LEU A 30 7.589 -10.789 -2.992 1.00 0.00 C ATOM 490 C LEU A 30 6.173 -11.083 -3.489 1.00 0.00 C ATOM 491 O LEU A 30 5.565 -10.255 -4.168 1.00 0.00 O ATOM 492 CB LEU A 30 8.614 -10.946 -4.122 1.00 0.00 C ATOM 493 CG LEU A 30 9.854 -10.051 -4.009 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.859 -9.333 -2.667 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.109 -10.895 -4.173 1.00 0.00 C ATOM 0 H LEU A 30 8.490 -12.477 -2.137 1.00 0.00 H new ATOM 0 HA LEU A 30 7.635 -9.756 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.938 -11.986 -4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.120 -10.736 -5.071 1.00 0.00 H new ATOM 0 HG LEU A 30 9.832 -9.300 -4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.743 -8.700 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.964 -8.717 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.873 -10.067 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.989 -10.257 -4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.140 -11.656 -3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.098 -11.377 -5.151 1.00 0.00 H new ATOM 507 N THR A 31 5.687 -12.262 -3.133 1.00 0.00 N ATOM 508 CA THR A 31 4.432 -12.750 -3.675 1.00 0.00 C ATOM 509 C THR A 31 3.253 -11.997 -3.055 1.00 0.00 C ATOM 510 O THR A 31 2.339 -11.574 -3.764 1.00 0.00 O ATOM 511 CB THR A 31 4.259 -14.261 -3.432 1.00 0.00 C ATOM 512 OG1 THR A 31 5.335 -14.974 -4.055 1.00 0.00 O ATOM 513 CG2 THR A 31 2.936 -14.746 -4.004 1.00 0.00 C ATOM 0 H THR A 31 6.141 -12.895 -2.474 1.00 0.00 H new ATOM 0 HA THR A 31 4.453 -12.575 -4.751 1.00 0.00 H new ATOM 0 HB THR A 31 4.267 -14.444 -2.357 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.225 -15.935 -3.898 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.832 -15.816 -3.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.115 -14.215 -3.523 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.912 -14.556 -5.077 1.00 0.00 H new ATOM 521 N ILE A 32 3.311 -11.849 -1.740 1.00 0.00 N ATOM 522 CA ILE A 32 2.206 -11.262 -1.003 1.00 0.00 C ATOM 523 C ILE A 32 2.720 -10.088 -0.170 1.00 0.00 C ATOM 524 O ILE A 32 3.650 -10.242 0.621 1.00 0.00 O ATOM 525 CB ILE A 32 1.519 -12.290 -0.085 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.859 -13.392 -0.918 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.492 -11.605 0.805 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.247 -12.898 -1.821 1.00 0.00 C ATOM 0 H ILE A 32 4.107 -12.126 -1.166 1.00 0.00 H new ATOM 0 HA ILE A 32 1.465 -10.916 -1.724 1.00 0.00 H new ATOM 0 HB ILE A 32 2.276 -12.747 0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.621 -13.879 -1.526 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.455 -14.149 -0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.016 -12.346 1.447 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.987 -10.855 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.264 -11.123 0.184 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.664 -13.737 -2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.030 -12.437 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.154 -12.163 -2.519 1.00 0.00 H new ATOM 540 N PRO A 33 2.078 -8.907 -0.381 1.00 0.00 N ATOM 541 CA PRO A 33 2.438 -7.714 0.365 1.00 0.00 C ATOM 542 C PRO A 33 1.975 -7.818 1.821 1.00 0.00 C ATOM 543 O PRO A 33 1.066 -8.585 2.132 1.00 0.00 O ATOM 544 CB PRO A 33 1.736 -6.580 -0.389 1.00 0.00 C ATOM 545 CG PRO A 33 0.545 -7.226 -1.008 1.00 0.00 C ATOM 546 CD PRO A 33 0.989 -8.618 -1.370 1.00 0.00 C ATOM 0 HA PRO A 33 3.515 -7.555 0.424 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.445 -5.775 0.286 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.388 -6.142 -1.145 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.295 -7.250 -0.313 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.214 -6.677 -1.890 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.171 -9.334 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.355 -8.669 -2.396 1.00 0.00 H new ATOM 554 N VAL A 34 2.622 -7.035 2.670 1.00 0.00 N ATOM 555 CA VAL A 34 2.542 -7.260 4.103 1.00 0.00 C ATOM 556 C VAL A 34 1.883 -6.049 4.769 1.00 0.00 C ATOM 557 O VAL A 34 1.371 -6.152 5.884 1.00 0.00 O ATOM 558 CB VAL A 34 3.930 -7.505 4.724 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.578 -8.736 4.110 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.821 -6.286 4.537 1.00 0.00 C ATOM 0 H VAL A 34 3.204 -6.244 2.394 1.00 0.00 H new ATOM 0 HA VAL A 34 1.944 -8.155 4.272 1.00 0.00 H new ATOM 0 HB VAL A 34 3.803 -7.678 5.793 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.558 -8.894 4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.950 -9.608 4.293 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.692 -8.590 3.036 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.797 -6.477 4.982 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.941 -6.083 3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.364 -5.423 5.022 1.00 0.00 H new ATOM 570 N LYS A 35 1.918 -4.932 4.060 1.00 0.00 N ATOM 571 CA LYS A 35 1.311 -3.710 4.557 1.00 0.00 C ATOM 572 C LYS A 35 0.691 -2.940 3.391 1.00 0.00 C ATOM 573 O LYS A 35 1.247 -2.915 2.293 1.00 0.00 O ATOM 574 CB LYS A 35 2.327 -2.895 5.360 1.00 0.00 C ATOM 575 CG LYS A 35 2.655 -3.580 6.688 1.00 0.00 C ATOM 576 CD LYS A 35 3.365 -2.617 7.641 1.00 0.00 C ATOM 577 CE LYS A 35 2.365 -1.673 8.313 1.00 0.00 C ATOM 578 NZ LYS A 35 3.033 -0.865 9.357 1.00 0.00 N ATOM 0 H LYS A 35 2.358 -4.847 3.144 1.00 0.00 H new ATOM 0 HA LYS A 35 0.503 -3.943 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.239 -2.769 4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.930 -1.898 5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.737 -3.944 7.150 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.287 -4.449 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.903 -3.183 8.401 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.106 -2.036 7.092 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.919 -1.016 7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.553 -2.250 8.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.339 -0.231 9.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.438 -1.496 10.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.792 -0.300 8.926 1.00 0.00 H new ATOM 591 N ARG A 36 -0.454 -2.332 3.665 1.00 0.00 N ATOM 592 CA ARG A 36 -1.148 -1.550 2.655 1.00 0.00 C ATOM 593 C ARG A 36 -1.847 -0.352 3.301 1.00 0.00 C ATOM 594 O ARG A 36 -2.337 -0.446 4.425 1.00 0.00 O ATOM 595 CB ARG A 36 -2.111 -2.394 1.834 1.00 0.00 C ATOM 596 CG ARG A 36 -1.454 -3.484 1.002 1.00 0.00 C ATOM 597 CD ARG A 36 -1.510 -4.838 1.613 1.00 0.00 C ATOM 598 NE ARG A 36 -2.851 -5.379 1.759 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.484 -6.117 0.827 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.920 -6.373 -0.332 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.700 -6.558 1.100 1.00 0.00 N ATOM 0 H ARG A 36 -0.919 -2.365 4.572 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.404 -1.173 1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.832 -2.856 2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.672 -1.737 1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.936 -3.519 0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.411 -3.217 0.834 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.920 -5.522 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.039 -4.799 2.595 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.348 -5.186 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.989 -6.011 -0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.414 -6.934 -1.027 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.133 -6.337 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.205 -7.119 0.414 1.00 0.00 H new ATOM 614 N GLY A 37 -1.871 0.746 2.561 1.00 0.00 N ATOM 615 CA GLY A 37 -2.482 1.969 3.054 1.00 0.00 C ATOM 616 C GLY A 37 -2.521 3.042 1.965 1.00 0.00 C ATOM 617 O GLY A 37 -2.336 2.742 0.787 1.00 0.00 O ATOM 0 H GLY A 37 -1.477 0.815 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.494 1.760 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.922 2.338 3.913 1.00 0.00 H new ATOM 621 N CYS A 38 -2.763 4.271 2.397 1.00 0.00 N ATOM 622 CA CYS A 38 -2.828 5.391 1.474 1.00 0.00 C ATOM 623 C CYS A 38 -1.508 6.162 1.563 1.00 0.00 C ATOM 624 O CYS A 38 -0.825 6.114 2.585 1.00 0.00 O ATOM 625 CB CYS A 38 -3.994 6.222 2.008 1.00 0.00 C ATOM 626 SG CYS A 38 -5.583 5.359 2.026 1.00 0.00 S ATOM 0 H CYS A 38 -2.917 4.516 3.375 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.972 5.114 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.759 6.545 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.090 7.122 1.401 1.00 0.00 H new ATOM 631 N ILE A 39 -1.191 6.855 0.479 1.00 0.00 N ATOM 632 CA ILE A 39 -0.103 7.816 0.499 1.00 0.00 C ATOM 633 C ILE A 39 -0.270 8.794 -0.666 1.00 0.00 C ATOM 634 O ILE A 39 -0.987 8.507 -1.623 1.00 0.00 O ATOM 635 CB ILE A 39 1.272 7.129 0.409 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.386 8.111 0.781 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.497 6.570 -0.988 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.668 7.442 1.219 1.00 0.00 C ATOM 0 H ILE A 39 -1.669 6.770 -0.418 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.142 8.350 1.448 1.00 0.00 H new ATOM 0 HB ILE A 39 1.292 6.301 1.118 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.595 8.750 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.033 8.759 1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.474 6.088 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.721 5.840 -1.217 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.458 7.381 -1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.409 8.202 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.475 6.825 2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.046 6.816 0.411 1.00 0.00 H new ATOM 650 N ASP A 40 0.405 9.929 -0.547 1.00 0.00 N ATOM 651 CA ASP A 40 0.325 10.958 -1.570 1.00 0.00 C ATOM 652 C ASP A 40 1.421 10.720 -2.611 1.00 0.00 C ATOM 653 O ASP A 40 1.148 10.692 -3.810 1.00 0.00 O ATOM 654 CB ASP A 40 0.456 12.352 -0.954 1.00 0.00 C ATOM 655 CG ASP A 40 1.665 12.528 -0.044 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.296 11.545 0.269 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.042 13.649 0.200 1.00 0.00 O ATOM 0 H ASP A 40 1.009 10.158 0.242 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.650 10.904 -2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.511 13.087 -1.757 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.447 12.570 -0.384 1.00 0.00 H new ATOM 663 N VAL A 41 2.637 10.554 -2.114 1.00 0.00 N ATOM 664 CA VAL A 41 3.785 10.383 -2.989 1.00 0.00 C ATOM 665 C VAL A 41 4.358 8.977 -2.801 1.00 0.00 C ATOM 666 O VAL A 41 4.637 8.561 -1.678 1.00 0.00 O ATOM 667 CB VAL A 41 4.879 11.431 -2.712 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.066 11.220 -3.639 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.322 12.838 -2.875 1.00 0.00 C ATOM 0 H VAL A 41 2.853 10.534 -1.117 1.00 0.00 H new ATOM 0 HA VAL A 41 3.450 10.520 -4.017 1.00 0.00 H new ATOM 0 HB VAL A 41 5.218 11.310 -1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.829 11.969 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.481 10.225 -3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.740 11.314 -4.675 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.108 13.566 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.956 12.969 -3.893 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.502 12.988 -2.173 1.00 0.00 H new ATOM 679 N CYS A 42 4.516 8.282 -3.919 1.00 0.00 N ATOM 680 CA CYS A 42 4.908 6.882 -3.883 1.00 0.00 C ATOM 681 C CYS A 42 6.362 6.803 -3.417 1.00 0.00 C ATOM 682 O CYS A 42 7.245 7.412 -4.018 1.00 0.00 O ATOM 683 CB CYS A 42 4.705 6.203 -5.238 1.00 0.00 C ATOM 684 SG CYS A 42 4.951 4.390 -5.233 1.00 0.00 S ATOM 0 H CYS A 42 4.380 8.662 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 42 4.273 6.341 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.695 6.417 -5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.393 6.647 -5.958 1.00 0.00 H new ATOM 689 N PRO A 43 6.573 6.025 -2.322 1.00 0.00 N ATOM 690 CA PRO A 43 7.903 5.873 -1.754 1.00 0.00 C ATOM 691 C PRO A 43 8.779 4.989 -2.644 1.00 0.00 C ATOM 692 O PRO A 43 8.310 3.986 -3.182 1.00 0.00 O ATOM 693 CB PRO A 43 7.651 5.245 -0.380 1.00 0.00 C ATOM 694 CG PRO A 43 6.363 4.512 -0.536 1.00 0.00 C ATOM 695 CD PRO A 43 5.553 5.328 -1.509 1.00 0.00 C ATOM 0 HA PRO A 43 8.444 6.816 -1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.460 4.571 -0.097 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.583 6.006 0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.529 3.503 -0.912 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.848 4.415 0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.914 4.696 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.902 6.034 -0.994 1.00 0.00 H new ATOM 703 N LYS A 44 10.036 5.390 -2.769 1.00 0.00 N ATOM 704 CA LYS A 44 10.973 4.663 -3.606 1.00 0.00 C ATOM 705 C LYS A 44 11.287 3.312 -2.959 1.00 0.00 C ATOM 706 O LYS A 44 11.144 3.151 -1.748 1.00 0.00 O ATOM 707 CB LYS A 44 12.255 5.472 -3.818 1.00 0.00 C ATOM 708 CG LYS A 44 12.064 6.751 -4.622 1.00 0.00 C ATOM 709 CD LYS A 44 13.378 7.499 -4.791 1.00 0.00 C ATOM 710 CE LYS A 44 13.198 8.754 -5.631 1.00 0.00 C ATOM 711 NZ LYS A 44 14.475 9.498 -5.803 1.00 0.00 N ATOM 0 H LYS A 44 10.427 6.210 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 44 10.522 4.496 -4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.674 5.728 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.987 4.844 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.652 6.509 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.339 7.393 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.774 7.768 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.112 6.846 -5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.803 8.482 -6.610 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.461 9.403 -5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.308 10.346 -6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.840 9.781 -4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.171 8.888 -6.277 1.00 0.00 H new ATOM 724 N ASN A 45 11.706 2.375 -3.795 1.00 0.00 N ATOM 725 CA ASN A 45 11.921 1.010 -3.345 1.00 0.00 C ATOM 726 C ASN A 45 13.214 0.946 -2.527 1.00 0.00 C ATOM 727 O ASN A 45 14.181 1.641 -2.833 1.00 0.00 O ATOM 728 CB ASN A 45 11.964 0.033 -4.505 1.00 0.00 C ATOM 729 CG ASN A 45 10.652 -0.110 -5.224 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.580 0.133 -4.658 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.724 -0.582 -6.443 1.00 0.00 N ATOM 0 H ASN A 45 11.903 2.534 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 45 11.079 0.716 -2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.724 0.359 -5.215 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.273 -0.944 -4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.870 -0.766 -6.970 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.634 -0.766 -6.866 1.00 0.00 H new ATOM 738 N SER A 46 13.188 0.104 -1.505 1.00 0.00 N ATOM 739 CA SER A 46 14.358 -0.089 -0.664 1.00 0.00 C ATOM 740 C SER A 46 14.931 -1.492 -0.876 1.00 0.00 C ATOM 741 O SER A 46 14.368 -2.288 -1.627 1.00 0.00 O ATOM 742 CB SER A 46 14.002 0.133 0.792 1.00 0.00 C ATOM 743 OG SER A 46 13.138 -0.857 1.280 1.00 0.00 O ATOM 0 H SER A 46 12.375 -0.453 -1.240 1.00 0.00 H new ATOM 0 HA SER A 46 15.119 0.640 -0.943 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.913 0.145 1.390 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.533 1.111 0.905 1.00 0.00 H new ATOM 0 HG SER A 46 12.391 -0.975 0.657 1.00 0.00 H new ATOM 749 N LEU A 47 16.041 -1.752 -0.202 1.00 0.00 N ATOM 750 CA LEU A 47 16.730 -3.021 -0.358 1.00 0.00 C ATOM 751 C LEU A 47 15.966 -4.109 0.398 1.00 0.00 C ATOM 752 O LEU A 47 16.026 -5.282 0.034 1.00 0.00 O ATOM 753 CB LEU A 47 18.175 -2.914 0.145 1.00 0.00 C ATOM 754 CG LEU A 47 19.068 -1.941 -0.636 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.431 -1.830 0.034 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.211 -2.422 -2.072 1.00 0.00 C ATOM 0 H LEU A 47 16.480 -1.106 0.453 1.00 0.00 H new ATOM 0 HA LEU A 47 16.766 -3.285 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.157 -2.606 1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.629 -3.905 0.112 1.00 0.00 H new ATOM 0 HG LEU A 47 18.609 -0.952 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.057 -1.137 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.307 -1.462 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.906 -2.811 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.845 -1.730 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.662 -3.414 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.228 -2.467 -2.540 1.00 0.00 H new ATOM 768 N LEU A 48 15.265 -3.682 1.437 1.00 0.00 N ATOM 769 CA LEU A 48 14.631 -4.619 2.351 1.00 0.00 C ATOM 770 C LEU A 48 13.177 -4.830 1.928 1.00 0.00 C ATOM 771 O LEU A 48 12.715 -5.967 1.830 1.00 0.00 O ATOM 772 CB LEU A 48 14.716 -4.105 3.794 1.00 0.00 C ATOM 773 CG LEU A 48 16.136 -3.936 4.345 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.086 -3.346 5.748 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.843 -5.283 4.352 1.00 0.00 C ATOM 0 H LEU A 48 15.121 -2.699 1.667 1.00 0.00 H new ATOM 0 HA LEU A 48 15.153 -5.575 2.311 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.205 -3.144 3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.172 -4.794 4.441 1.00 0.00 H new ATOM 0 HG LEU A 48 16.693 -3.250 3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.100 -3.230 6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.597 -2.373 5.716 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.525 -4.013 6.403 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.853 -5.162 4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.291 -5.981 4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.893 -5.673 3.335 1.00 0.00 H new ATOM 787 N VAL A 49 12.495 -3.719 1.689 1.00 0.00 N ATOM 788 CA VAL A 49 11.079 -3.765 1.365 1.00 0.00 C ATOM 789 C VAL A 49 10.842 -3.053 0.032 1.00 0.00 C ATOM 790 O VAL A 49 11.530 -2.084 -0.288 1.00 0.00 O ATOM 791 CB VAL A 49 10.217 -3.115 2.464 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.329 -3.899 3.762 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.633 -1.667 2.680 1.00 0.00 C ATOM 0 H VAL A 49 12.897 -2.782 1.713 1.00 0.00 H new ATOM 0 HA VAL A 49 10.783 -4.811 1.291 1.00 0.00 H new ATOM 0 HB VAL A 49 9.176 -3.131 2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.714 -3.426 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.985 -4.921 3.601 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.368 -3.913 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.014 -1.223 3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.679 -1.630 2.983 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.504 -1.109 1.753 1.00 0.00 H new ATOM 803 N LYS A 50 9.867 -3.557 -0.708 1.00 0.00 N ATOM 804 CA LYS A 50 9.517 -2.968 -1.989 1.00 0.00 C ATOM 805 C LYS A 50 8.176 -2.241 -1.861 1.00 0.00 C ATOM 806 O LYS A 50 7.301 -2.672 -1.113 1.00 0.00 O ATOM 807 CB LYS A 50 9.453 -4.036 -3.081 1.00 0.00 C ATOM 808 CG LYS A 50 9.058 -3.510 -4.455 1.00 0.00 C ATOM 809 CD LYS A 50 8.968 -4.636 -5.474 1.00 0.00 C ATOM 810 CE LYS A 50 8.507 -4.121 -6.830 1.00 0.00 C ATOM 811 NZ LYS A 50 8.342 -5.222 -7.817 1.00 0.00 N ATOM 0 H LYS A 50 9.307 -4.368 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 50 10.288 -2.252 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.427 -4.519 -3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.739 -4.803 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.097 -2.999 -4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.789 -2.773 -4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.942 -5.115 -5.577 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.274 -5.397 -5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.561 -3.593 -6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.231 -3.400 -7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.027 -4.828 -8.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.251 -5.711 -7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.633 -5.898 -7.468 1.00 0.00 H new ATOM 824 N TYR A 51 8.058 -1.149 -2.603 1.00 0.00 N ATOM 825 CA TYR A 51 6.854 -0.340 -2.557 1.00 0.00 C ATOM 826 C TYR A 51 6.156 -0.317 -3.919 1.00 0.00 C ATOM 827 O TYR A 51 6.775 0.000 -4.933 1.00 0.00 O ATOM 828 CB TYR A 51 7.188 1.084 -2.106 1.00 0.00 C ATOM 829 CG TYR A 51 7.751 1.168 -0.704 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.121 1.145 -0.486 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.913 1.271 0.395 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.642 1.221 0.792 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.423 1.348 1.677 1.00 0.00 C ATOM 834 CZ TYR A 51 8.788 1.323 1.871 1.00 0.00 C ATOM 835 OH TYR A 51 9.301 1.400 3.146 1.00 0.00 O ATOM 0 H TYR A 51 8.778 -0.807 -3.239 1.00 0.00 H new ATOM 0 HA TYR A 51 6.172 -0.787 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.907 1.516 -2.802 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.286 1.693 -2.162 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.792 1.066 -1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.843 1.291 0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.711 1.201 0.945 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.756 1.427 2.523 1.00 0.00 H new ATOM 0 HH TYR A 51 8.566 1.468 3.791 1.00 0.00 H new ATOM 845 N VAL A 52 4.875 -0.657 -3.896 1.00 0.00 N ATOM 846 CA VAL A 52 4.057 -0.570 -5.095 1.00 0.00 C ATOM 847 C VAL A 52 2.843 0.319 -4.815 1.00 0.00 C ATOM 848 O VAL A 52 2.128 0.106 -3.838 1.00 0.00 O ATOM 849 CB VAL A 52 3.587 -1.957 -5.572 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.759 -1.831 -6.842 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.779 -2.873 -5.805 1.00 0.00 C ATOM 0 H VAL A 52 4.384 -0.993 -3.067 1.00 0.00 H new ATOM 0 HA VAL A 52 4.667 -0.138 -5.889 1.00 0.00 H new ATOM 0 HB VAL A 52 2.962 -2.395 -4.793 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.435 -2.820 -7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.885 -1.209 -6.647 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.362 -1.373 -7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.428 -3.848 -6.142 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.428 -2.439 -6.565 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.336 -2.989 -4.875 1.00 0.00 H new ATOM 861 N CYS A 53 2.651 1.295 -5.690 1.00 0.00 N ATOM 862 CA CYS A 53 1.556 2.236 -5.532 1.00 0.00 C ATOM 863 C CYS A 53 0.657 2.137 -6.766 1.00 0.00 C ATOM 864 O CYS A 53 1.102 1.711 -7.831 1.00 0.00 O ATOM 865 CB CYS A 53 2.061 3.662 -5.307 1.00 0.00 C ATOM 866 SG CYS A 53 3.403 3.815 -4.070 1.00 0.00 S ATOM 0 H CYS A 53 3.235 1.454 -6.511 1.00 0.00 H new ATOM 0 HA CYS A 53 0.981 1.981 -4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.415 4.061 -6.257 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.223 4.284 -4.992 1.00 0.00 H new ATOM 871 N CYS A 54 -0.592 2.538 -6.582 1.00 0.00 N ATOM 872 CA CYS A 54 -1.542 2.556 -7.682 1.00 0.00 C ATOM 873 C CYS A 54 -2.617 3.601 -7.374 1.00 0.00 C ATOM 874 O CYS A 54 -2.974 3.803 -6.213 1.00 0.00 O ATOM 875 CB CYS A 54 -2.145 1.171 -7.929 1.00 0.00 C ATOM 876 SG CYS A 54 -2.701 0.295 -6.421 1.00 0.00 S ATOM 0 H CYS A 54 -0.969 2.853 -5.688 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.029 2.828 -8.605 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.994 1.275 -8.605 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.405 0.554 -8.439 1.00 0.00 H new ATOM 881 N ASN A 55 -3.101 4.234 -8.430 1.00 0.00 N ATOM 882 CA ASN A 55 -3.755 5.525 -8.294 1.00 0.00 C ATOM 883 C ASN A 55 -5.270 5.333 -8.379 1.00 0.00 C ATOM 884 O ASN A 55 -5.984 6.206 -8.871 1.00 0.00 O ATOM 885 CB ASN A 55 -3.274 6.515 -9.339 1.00 0.00 C ATOM 886 CG ASN A 55 -3.571 6.095 -10.751 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.979 4.957 -11.010 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.291 6.980 -11.674 1.00 0.00 N ATOM 0 H ASN A 55 -3.054 3.878 -9.385 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.495 5.944 -7.322 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.740 7.483 -9.152 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.198 6.652 -9.229 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.407 6.743 -12.659 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.957 7.906 -11.408 1.00 0.00 H new ATOM 895 N THR A 56 -5.719 4.187 -7.890 1.00 0.00 N ATOM 896 CA THR A 56 -7.143 3.898 -7.844 1.00 0.00 C ATOM 897 C THR A 56 -7.519 3.294 -6.490 1.00 0.00 C ATOM 898 O THR A 56 -6.647 2.979 -5.681 1.00 0.00 O ATOM 899 CB THR A 56 -7.564 2.935 -8.969 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.807 1.722 -8.872 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.325 3.569 -10.331 1.00 0.00 C ATOM 0 H THR A 56 -5.122 3.447 -7.522 1.00 0.00 H new ATOM 0 HA THR A 56 -7.671 4.841 -7.985 1.00 0.00 H new ATOM 0 HB THR A 56 -8.627 2.718 -8.862 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.077 1.110 -9.588 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.628 2.874 -11.114 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.909 4.486 -10.413 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.266 3.802 -10.443 1.00 0.00 H new ATOM 909 N ASP A 57 -8.821 3.149 -6.284 1.00 0.00 N ATOM 910 CA ASP A 57 -9.334 2.761 -4.981 1.00 0.00 C ATOM 911 C ASP A 57 -9.222 1.244 -4.827 1.00 0.00 C ATOM 912 O ASP A 57 -9.477 0.499 -5.772 1.00 0.00 O ATOM 913 CB ASP A 57 -10.784 3.219 -4.806 1.00 0.00 C ATOM 914 CG ASP A 57 -10.952 4.724 -4.645 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.363 5.276 -3.747 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.540 5.331 -5.508 1.00 0.00 O ATOM 0 H ASP A 57 -9.535 3.293 -6.998 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.741 3.246 -4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.363 2.891 -5.670 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.206 2.723 -3.932 1.00 0.00 H new ATOM 922 N ARG A 58 -8.843 0.830 -3.626 1.00 0.00 N ATOM 923 CA ARG A 58 -8.834 -0.585 -3.291 1.00 0.00 C ATOM 924 C ARG A 58 -8.073 -1.378 -4.355 1.00 0.00 C ATOM 925 O ARG A 58 -8.432 -2.513 -4.663 1.00 0.00 O ATOM 926 CB ARG A 58 -10.235 -1.134 -3.068 1.00 0.00 C ATOM 927 CG ARG A 58 -11.018 -0.458 -1.954 1.00 0.00 C ATOM 928 CD ARG A 58 -12.235 -1.195 -1.525 1.00 0.00 C ATOM 929 NE ARG A 58 -11.972 -2.492 -0.923 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.911 -3.429 -0.685 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.177 -3.204 -0.959 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.528 -4.572 -0.144 1.00 0.00 N ATOM 0 H ARG A 58 -8.540 1.449 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.311 -0.699 -2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.798 -1.040 -3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.161 -2.199 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.363 -0.330 -1.092 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.309 0.539 -2.284 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.783 -0.581 -0.811 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.884 -1.334 -2.390 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.010 -2.708 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.461 -2.309 -1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.875 -3.924 -0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.545 -4.726 0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.215 -5.301 0.048 1.00 0.00 H new ATOM 945 N CYS A 59 -7.035 -0.748 -4.887 1.00 0.00 N ATOM 946 CA CYS A 59 -6.251 -1.360 -5.947 1.00 0.00 C ATOM 947 C CYS A 59 -5.179 -2.241 -5.302 1.00 0.00 C ATOM 948 O CYS A 59 -4.764 -3.244 -5.882 1.00 0.00 O ATOM 949 CB CYS A 59 -5.645 -0.310 -6.880 1.00 0.00 C ATOM 950 SG CYS A 59 -4.582 0.929 -6.054 1.00 0.00 S ATOM 0 H CYS A 59 -6.719 0.180 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.896 -1.976 -6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.058 -0.819 -7.645 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.454 0.210 -7.393 1.00 0.00 H new ATOM 955 N ASN A 60 -4.759 -1.833 -4.115 1.00 0.00 N ATOM 956 CA ASN A 60 -3.710 -2.547 -3.407 1.00 0.00 C ATOM 957 C ASN A 60 -4.343 -3.509 -2.400 1.00 0.00 C ATOM 958 O ASN A 60 -5.240 -4.275 -2.746 1.00 0.00 O ATOM 959 CB ASN A 60 -2.808 -1.579 -2.636 1.00 0.00 C ATOM 960 CG ASN A 60 -3.571 -0.920 -1.484 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.765 -1.106 -1.309 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.819 -0.143 -0.712 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.965 -3.519 -1.260 1.00 0.00 O ATOM 0 H ASN A 60 -5.126 -1.017 -3.625 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.114 -3.087 -4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.943 -2.115 -2.245 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.429 -0.812 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.235 0.341 0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.826 -0.031 -0.915 1.00 0.00 H new TER 970 ASN A 60