USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 45 TYR OH : rot -96:sc= 0.00525 USER MOD Set 1.2: A 47 GLN : amide:sc= -2.29! C(o=-2.3!,f=-10!) USER MOD Single : A 1 LYS N :NH3+ 178:sc= 0.7 (180deg=0.636) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -94:sc= 0.0167 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.8! C(o=-2.8!,f=-7.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.48 K(o=-0.48,f=-3.4!) USER MOD Single : A 20 ASN : amide:sc= -0.641 X(o=-0.64,f=-0.42) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.686 K(o=-0.69,f=-6.4!) USER MOD Single : A 28 LYS NZ :NH3+ -148:sc= -0.0189 (180deg=-0.611) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.799 USER MOD Single : A 41 THR OG1 : rot -56:sc= 0.665 USER MOD Single : A 43 SER OG : rot -147:sc= -7.49! USER MOD Single : A 52 ASN : amide:sc= -0.316 K(o=-0.32,f=-0.86) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.827 13.551 -1.775 1.00 0.00 N ATOM 2 CA LYS A 1 -3.358 13.415 -3.163 1.00 0.00 C ATOM 3 C LYS A 1 -2.326 12.728 -4.062 1.00 0.00 C ATOM 4 O LYS A 1 -1.754 13.336 -4.946 1.00 0.00 O ATOM 5 CB LYS A 1 -3.610 14.849 -3.632 1.00 0.00 C ATOM 6 CG LYS A 1 -4.168 14.830 -5.057 1.00 0.00 C ATOM 7 CD LYS A 1 -3.722 16.094 -5.796 1.00 0.00 C ATOM 8 CE LYS A 1 -2.939 15.704 -7.052 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.386 16.986 -7.570 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.523 14.049 -1.184 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.648 12.607 -1.378 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.939 14.093 -1.794 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.263 12.808 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.313 15.344 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.683 15.421 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.816 13.944 -5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.256 14.775 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.590 16.694 -6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.101 16.709 -5.144 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.144 14.996 -6.818 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.585 15.226 -7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.835 16.803 -8.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.167 17.637 -7.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.770 17.414 -6.850 1.00 0.00 H new ATOM 25 N ILE A 2 -2.082 11.464 -3.845 1.00 0.00 N ATOM 26 CA ILE A 2 -1.089 10.737 -4.686 1.00 0.00 C ATOM 27 C ILE A 2 -1.572 9.308 -4.956 1.00 0.00 C ATOM 28 O ILE A 2 -2.415 8.786 -4.255 1.00 0.00 O ATOM 29 CB ILE A 2 0.193 10.720 -3.856 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.300 10.011 -4.637 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.055 9.975 -2.545 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.542 9.884 -3.754 1.00 0.00 C ATOM 0 H ILE A 2 -2.529 10.903 -3.120 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.941 11.212 -5.656 1.00 0.00 H new ATOM 0 HB ILE A 2 0.496 11.745 -3.642 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.962 9.024 -4.953 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.539 10.571 -5.541 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.861 9.964 -1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.843 10.478 -1.984 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.360 8.951 -2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.333 9.379 -4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.882 10.877 -3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.297 9.306 -2.863 1.00 0.00 H new ATOM 44 N ASP A 3 -1.043 8.674 -5.966 1.00 0.00 N ATOM 45 CA ASP A 3 -1.474 7.280 -6.277 1.00 0.00 C ATOM 46 C ASP A 3 -0.259 6.354 -6.367 1.00 0.00 C ATOM 47 O ASP A 3 0.645 6.575 -7.148 1.00 0.00 O ATOM 48 CB ASP A 3 -2.173 7.378 -7.634 1.00 0.00 C ATOM 49 CG ASP A 3 -1.167 7.830 -8.694 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.432 6.987 -9.181 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.151 9.010 -9.001 1.00 0.00 O ATOM 0 H ASP A 3 -0.333 9.059 -6.589 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.127 6.869 -5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.596 6.412 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.001 8.085 -7.578 1.00 0.00 H new ATOM 56 N GLY A 4 -0.229 5.316 -5.575 1.00 0.00 N ATOM 57 CA GLY A 4 0.929 4.375 -5.618 1.00 0.00 C ATOM 58 C GLY A 4 0.562 3.079 -4.890 1.00 0.00 C ATOM 59 O GLY A 4 -0.593 2.813 -4.627 1.00 0.00 O ATOM 0 H GLY A 4 -0.956 5.078 -4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.198 4.160 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.801 4.833 -5.150 1.00 0.00 H new ATOM 63 N TYR A 5 1.535 2.270 -4.563 1.00 0.00 N ATOM 64 CA TYR A 5 1.225 0.995 -3.853 1.00 0.00 C ATOM 65 C TYR A 5 1.873 0.983 -2.465 1.00 0.00 C ATOM 66 O TYR A 5 3.075 0.856 -2.341 1.00 0.00 O ATOM 67 CB TYR A 5 1.818 -0.109 -4.730 1.00 0.00 C ATOM 68 CG TYR A 5 1.424 0.121 -6.168 1.00 0.00 C ATOM 69 CD1 TYR A 5 2.159 1.009 -6.961 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.323 -0.555 -6.710 1.00 0.00 C ATOM 71 CE1 TYR A 5 1.796 1.220 -8.295 1.00 0.00 C ATOM 72 CE2 TYR A 5 -0.040 -0.344 -8.044 1.00 0.00 C ATOM 73 CZ TYR A 5 0.695 0.544 -8.838 1.00 0.00 C ATOM 74 OH TYR A 5 0.336 0.753 -10.154 1.00 0.00 O ATOM 0 H TYR A 5 2.523 2.435 -4.755 1.00 0.00 H new ATOM 0 HA TYR A 5 0.153 0.863 -3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.904 -0.118 -4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.462 -1.084 -4.396 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.007 1.532 -6.543 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.245 -1.239 -6.098 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.365 1.904 -8.907 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.888 -0.866 -8.462 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.354 1.448 -10.199 1.00 0.00 H new ATOM 84 N PRO A 6 1.045 1.116 -1.464 1.00 0.00 N ATOM 85 CA PRO A 6 1.535 1.121 -0.066 1.00 0.00 C ATOM 86 C PRO A 6 1.868 -0.302 0.395 1.00 0.00 C ATOM 87 O PRO A 6 1.076 -1.213 0.259 1.00 0.00 O ATOM 88 CB PRO A 6 0.355 1.677 0.723 1.00 0.00 C ATOM 89 CG PRO A 6 -0.853 1.365 -0.104 1.00 0.00 C ATOM 90 CD PRO A 6 -0.410 1.277 -1.542 1.00 0.00 C ATOM 0 HA PRO A 6 2.447 1.704 0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.288 1.215 1.708 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.458 2.751 0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.304 0.426 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.610 2.140 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.877 0.434 -2.051 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.682 2.175 -2.097 1.00 0.00 H new ATOM 98 N VAL A 7 3.034 -0.494 0.948 1.00 0.00 N ATOM 99 CA VAL A 7 3.422 -1.850 1.430 1.00 0.00 C ATOM 100 C VAL A 7 3.356 -1.892 2.955 1.00 0.00 C ATOM 101 O VAL A 7 2.788 -1.022 3.585 1.00 0.00 O ATOM 102 CB VAL A 7 4.863 -2.038 0.958 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.918 -1.937 -0.566 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.739 -0.948 1.573 1.00 0.00 C ATOM 0 H VAL A 7 3.737 0.232 1.087 1.00 0.00 H new ATOM 0 HA VAL A 7 2.763 -2.632 1.053 1.00 0.00 H new ATOM 0 HB VAL A 7 5.225 -3.018 1.268 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.946 -2.071 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.289 -2.711 -1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.559 -0.957 -0.879 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.769 -1.077 1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.376 0.031 1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.698 -1.019 2.660 1.00 0.00 H new ATOM 114 N ASP A 8 3.935 -2.891 3.553 1.00 0.00 N ATOM 115 CA ASP A 8 3.909 -2.980 5.041 1.00 0.00 C ATOM 116 C ASP A 8 4.599 -1.753 5.648 1.00 0.00 C ATOM 117 O ASP A 8 4.435 -0.643 5.182 1.00 0.00 O ATOM 118 CB ASP A 8 4.680 -4.255 5.375 1.00 0.00 C ATOM 119 CG ASP A 8 4.215 -4.792 6.729 1.00 0.00 C ATOM 120 OD1 ASP A 8 4.492 -4.149 7.728 1.00 0.00 O ATOM 121 OD2 ASP A 8 3.585 -5.838 6.743 1.00 0.00 O ATOM 0 H ASP A 8 4.425 -3.650 3.080 1.00 0.00 H new ATOM 0 HA ASP A 8 2.895 -3.006 5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.518 -5.004 4.600 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.750 -4.049 5.401 1.00 0.00 H new ATOM 126 N TYR A 9 5.372 -1.942 6.681 1.00 0.00 N ATOM 127 CA TYR A 9 6.071 -0.785 7.310 1.00 0.00 C ATOM 128 C TYR A 9 7.575 -0.871 7.042 1.00 0.00 C ATOM 129 O TYR A 9 8.332 0.007 7.407 1.00 0.00 O ATOM 130 CB TYR A 9 5.786 -0.916 8.805 1.00 0.00 C ATOM 131 CG TYR A 9 4.597 -0.057 9.164 1.00 0.00 C ATOM 132 CD1 TYR A 9 4.626 1.320 8.915 1.00 0.00 C ATOM 133 CD2 TYR A 9 3.465 -0.639 9.747 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.524 2.115 9.248 1.00 0.00 C ATOM 135 CE2 TYR A 9 2.363 0.156 10.080 1.00 0.00 C ATOM 136 CZ TYR A 9 2.391 1.534 9.831 1.00 0.00 C ATOM 137 OH TYR A 9 1.305 2.317 10.161 1.00 0.00 O ATOM 0 H TYR A 9 5.550 -2.847 7.117 1.00 0.00 H new ATOM 0 HA TYR A 9 5.730 0.171 6.913 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.587 -1.957 9.059 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.659 -0.609 9.381 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.499 1.769 8.466 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.442 -1.701 9.940 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.547 3.177 9.055 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.490 -0.293 10.530 1.00 0.00 H new ATOM 0 HH TYR A 9 0.605 1.756 10.555 1.00 0.00 H new ATOM 147 N TRP A 10 8.015 -1.926 6.414 1.00 0.00 N ATOM 148 CA TRP A 10 9.472 -2.072 6.131 1.00 0.00 C ATOM 149 C TRP A 10 9.681 -2.738 4.767 1.00 0.00 C ATOM 150 O TRP A 10 10.783 -3.101 4.410 1.00 0.00 O ATOM 151 CB TRP A 10 10.013 -2.969 7.249 1.00 0.00 C ATOM 152 CG TRP A 10 9.323 -2.656 8.543 1.00 0.00 C ATOM 153 CD1 TRP A 10 9.669 -1.664 9.394 1.00 0.00 C ATOM 154 CD2 TRP A 10 8.172 -3.321 9.136 1.00 0.00 C ATOM 155 NE1 TRP A 10 8.802 -1.678 10.473 1.00 0.00 N ATOM 156 CE2 TRP A 10 7.861 -2.683 10.359 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.375 -4.406 8.733 1.00 0.00 C ATOM 158 CZ2 TRP A 10 6.796 -3.106 11.155 1.00 0.00 C ATOM 159 CZ3 TRP A 10 6.302 -4.836 9.531 1.00 0.00 C ATOM 160 CH2 TRP A 10 6.013 -4.187 10.739 1.00 0.00 C ATOM 0 H TRP A 10 7.430 -2.693 6.084 1.00 0.00 H new ATOM 0 HA TRP A 10 9.981 -1.109 6.100 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.860 -4.017 6.991 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.088 -2.821 7.356 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.488 -0.974 9.255 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.852 -1.026 11.256 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.589 -4.913 7.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.578 -2.602 12.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.696 -5.671 9.212 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.186 -4.522 11.348 1.00 0.00 H new ATOM 171 N ASN A 11 8.624 -2.907 4.012 1.00 0.00 N ATOM 172 CA ASN A 11 8.730 -3.550 2.669 1.00 0.00 C ATOM 173 C ASN A 11 9.128 -5.027 2.799 1.00 0.00 C ATOM 174 O ASN A 11 9.307 -5.715 1.815 1.00 0.00 O ATOM 175 CB ASN A 11 9.812 -2.762 1.937 1.00 0.00 C ATOM 176 CG ASN A 11 9.523 -1.264 2.056 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.468 -0.870 2.511 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.425 -0.407 1.665 1.00 0.00 N ATOM 0 H ASN A 11 7.680 -2.622 4.274 1.00 0.00 H new ATOM 0 HA ASN A 11 7.780 -3.534 2.135 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.791 -2.989 2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.843 -3.055 0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.244 0.594 1.741 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.311 -0.738 1.283 1.00 0.00 H new ATOM 185 N CYS A 12 9.268 -5.517 4.000 1.00 0.00 N ATOM 186 CA CYS A 12 9.654 -6.945 4.182 1.00 0.00 C ATOM 187 C CYS A 12 8.416 -7.843 4.149 1.00 0.00 C ATOM 188 O CYS A 12 8.302 -8.735 3.333 1.00 0.00 O ATOM 189 CB CYS A 12 10.316 -7.004 5.556 1.00 0.00 C ATOM 190 SG CYS A 12 11.677 -8.194 5.513 1.00 0.00 S ATOM 0 H CYS A 12 9.132 -4.991 4.863 1.00 0.00 H new ATOM 0 HA CYS A 12 10.318 -7.293 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.688 -6.018 5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.587 -7.296 6.312 1.00 0.00 H new ATOM 195 N LYS A 13 7.492 -7.615 5.038 1.00 0.00 N ATOM 196 CA LYS A 13 6.260 -8.455 5.071 1.00 0.00 C ATOM 197 C LYS A 13 5.750 -8.713 3.651 1.00 0.00 C ATOM 198 O LYS A 13 5.823 -9.815 3.147 1.00 0.00 O ATOM 199 CB LYS A 13 5.245 -7.632 5.865 1.00 0.00 C ATOM 200 CG LYS A 13 5.331 -8.013 7.345 1.00 0.00 C ATOM 201 CD LYS A 13 4.751 -9.414 7.543 1.00 0.00 C ATOM 202 CE LYS A 13 5.252 -9.994 8.868 1.00 0.00 C ATOM 203 NZ LYS A 13 4.663 -11.362 8.936 1.00 0.00 N ATOM 0 H LYS A 13 7.535 -6.882 5.746 1.00 0.00 H new ATOM 0 HA LYS A 13 6.439 -9.431 5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.445 -6.568 5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.238 -7.814 5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.368 -7.986 7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.782 -7.291 7.950 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.662 -9.371 7.542 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.046 -10.061 6.717 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.341 -10.031 8.896 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.932 -9.384 9.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.961 -11.825 9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.625 -11.295 8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.991 -11.922 8.123 1.00 0.00 H new ATOM 217 N ARG A 14 5.230 -7.706 3.005 1.00 0.00 N ATOM 218 CA ARG A 14 4.713 -7.900 1.620 1.00 0.00 C ATOM 219 C ARG A 14 4.326 -6.554 1.005 1.00 0.00 C ATOM 220 O ARG A 14 4.474 -5.516 1.617 1.00 0.00 O ATOM 221 CB ARG A 14 3.479 -8.786 1.786 1.00 0.00 C ATOM 222 CG ARG A 14 2.382 -7.998 2.505 1.00 0.00 C ATOM 223 CD ARG A 14 2.076 -8.657 3.852 1.00 0.00 C ATOM 224 NE ARG A 14 1.899 -7.523 4.800 1.00 0.00 N ATOM 225 CZ ARG A 14 0.749 -7.336 5.386 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.382 -8.118 6.365 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.034 -6.369 4.995 1.00 0.00 N ATOM 0 H ARG A 14 5.141 -6.760 3.375 1.00 0.00 H new ATOM 0 HA ARG A 14 5.455 -8.348 0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.123 -9.120 0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.733 -9.680 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.701 -6.967 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.482 -7.966 1.891 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.177 -9.270 3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.889 -9.311 4.166 1.00 0.00 H new ATOM 0 HE ARG A 14 2.677 -6.892 4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.994 -8.874 6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.517 -7.973 6.824 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.253 -5.758 4.230 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.933 -6.224 5.454 1.00 0.00 H new ATOM 241 N ILE A 15 3.830 -6.564 -0.201 1.00 0.00 N ATOM 242 CA ILE A 15 3.432 -5.281 -0.854 1.00 0.00 C ATOM 243 C ILE A 15 1.904 -5.150 -0.833 1.00 0.00 C ATOM 244 O ILE A 15 1.356 -4.078 -1.001 1.00 0.00 O ATOM 245 CB ILE A 15 3.958 -5.361 -2.297 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.234 -6.212 -2.353 1.00 0.00 C ATOM 247 CG2 ILE A 15 4.286 -3.952 -2.794 1.00 0.00 C ATOM 248 CD1 ILE A 15 4.887 -7.635 -2.796 1.00 0.00 C ATOM 0 H ILE A 15 3.682 -7.402 -0.763 1.00 0.00 H new ATOM 0 HA ILE A 15 3.841 -4.411 -0.340 1.00 0.00 H new ATOM 0 HB ILE A 15 3.192 -5.817 -2.925 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.948 -5.769 -3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.712 -6.232 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.659 -4.005 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.386 -3.338 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.047 -3.508 -2.152 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.796 -8.236 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.189 -8.077 -2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.429 -7.607 -3.785 1.00 0.00 H new ATOM 260 N CYS A 16 1.215 -6.241 -0.621 1.00 0.00 N ATOM 261 CA CYS A 16 -0.278 -6.195 -0.574 1.00 0.00 C ATOM 262 C CYS A 16 -0.828 -7.406 0.190 1.00 0.00 C ATOM 263 O CYS A 16 -0.097 -8.295 0.574 1.00 0.00 O ATOM 264 CB CYS A 16 -0.726 -6.237 -2.031 1.00 0.00 C ATOM 265 SG CYS A 16 -2.399 -5.562 -2.157 1.00 0.00 S ATOM 0 H CYS A 16 1.623 -7.165 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.642 -5.305 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.040 -5.660 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.705 -7.262 -2.401 1.00 0.00 H new ATOM 270 N TRP A 17 -2.116 -7.443 0.412 1.00 0.00 N ATOM 271 CA TRP A 17 -2.712 -8.593 1.153 1.00 0.00 C ATOM 272 C TRP A 17 -3.359 -9.579 0.176 1.00 0.00 C ATOM 273 O TRP A 17 -2.921 -9.736 -0.947 1.00 0.00 O ATOM 274 CB TRP A 17 -3.772 -7.965 2.059 1.00 0.00 C ATOM 275 CG TRP A 17 -3.587 -8.452 3.460 1.00 0.00 C ATOM 276 CD1 TRP A 17 -3.259 -9.718 3.809 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.716 -7.705 4.703 1.00 0.00 C ATOM 278 NE1 TRP A 17 -3.178 -9.794 5.188 1.00 0.00 N ATOM 279 CE2 TRP A 17 -3.451 -8.579 5.784 1.00 0.00 C ATOM 280 CE3 TRP A 17 -4.034 -6.366 4.996 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -3.501 -8.140 7.107 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -4.084 -5.921 6.327 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.818 -6.807 7.381 1.00 0.00 C ATOM 0 H TRP A 17 -2.779 -6.728 0.113 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.966 -9.153 1.718 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.694 -6.878 2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.769 -8.223 1.702 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.088 -10.535 3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -2.945 -10.644 5.702 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.241 -5.676 4.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.296 -8.827 7.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.329 -4.891 6.540 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.858 -6.460 8.403 1.00 0.00 H new ATOM 294 N TYR A 18 -4.399 -10.248 0.595 1.00 0.00 N ATOM 295 CA TYR A 18 -5.073 -11.226 -0.308 1.00 0.00 C ATOM 296 C TYR A 18 -6.535 -10.830 -0.524 1.00 0.00 C ATOM 297 O TYR A 18 -7.078 -10.982 -1.600 1.00 0.00 O ATOM 298 CB TYR A 18 -4.984 -12.565 0.422 1.00 0.00 C ATOM 299 CG TYR A 18 -5.464 -13.668 -0.490 1.00 0.00 C ATOM 300 CD1 TYR A 18 -4.909 -13.811 -1.767 1.00 0.00 C ATOM 301 CD2 TYR A 18 -6.464 -14.548 -0.058 1.00 0.00 C ATOM 302 CE1 TYR A 18 -5.354 -14.835 -2.614 1.00 0.00 C ATOM 303 CE2 TYR A 18 -6.908 -15.572 -0.904 1.00 0.00 C ATOM 304 CZ TYR A 18 -6.353 -15.715 -2.181 1.00 0.00 C ATOM 305 OH TYR A 18 -6.791 -16.724 -3.015 1.00 0.00 O ATOM 0 H TYR A 18 -4.811 -10.160 1.524 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.607 -11.266 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.956 -12.755 0.731 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.589 -12.538 1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.138 -13.132 -2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.893 -14.437 0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.927 -14.945 -3.600 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -7.679 -16.251 -0.571 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.486 -17.245 -2.561 1.00 0.00 H new ATOM 315 N ASN A 19 -7.175 -10.328 0.493 1.00 0.00 N ATOM 316 CA ASN A 19 -8.605 -9.926 0.351 1.00 0.00 C ATOM 317 C ASN A 19 -8.708 -8.532 -0.273 1.00 0.00 C ATOM 318 O ASN A 19 -7.933 -7.646 0.029 1.00 0.00 O ATOM 319 CB ASN A 19 -9.155 -9.917 1.778 1.00 0.00 C ATOM 320 CG ASN A 19 -10.021 -11.158 1.999 1.00 0.00 C ATOM 321 OD1 ASN A 19 -10.374 -11.843 1.059 1.00 0.00 O ATOM 322 ND2 ASN A 19 -10.382 -11.479 3.212 1.00 0.00 N ATOM 0 H ASN A 19 -6.772 -10.178 1.418 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.161 -10.603 -0.298 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.334 -9.901 2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.744 -9.015 1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.960 -12.304 3.371 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.086 -10.904 4.001 1.00 0.00 H new ATOM 329 N ASN A 20 -9.660 -8.332 -1.143 1.00 0.00 N ATOM 330 CA ASN A 20 -9.818 -6.997 -1.789 1.00 0.00 C ATOM 331 C ASN A 20 -10.300 -5.965 -0.766 1.00 0.00 C ATOM 332 O ASN A 20 -10.408 -4.791 -1.057 1.00 0.00 O ATOM 333 CB ASN A 20 -10.873 -7.212 -2.878 1.00 0.00 C ATOM 334 CG ASN A 20 -11.461 -5.862 -3.302 1.00 0.00 C ATOM 335 OD1 ASN A 20 -12.552 -5.509 -2.899 1.00 0.00 O ATOM 336 ND2 ASN A 20 -10.779 -5.090 -4.102 1.00 0.00 N ATOM 0 H ASN A 20 -10.337 -9.037 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.880 -6.620 -2.197 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.426 -7.711 -3.738 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.664 -7.864 -2.508 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.161 -4.189 -4.390 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.864 -5.387 -4.440 1.00 0.00 H new ATOM 343 N LYS A 21 -10.596 -6.394 0.430 1.00 0.00 N ATOM 344 CA LYS A 21 -11.076 -5.437 1.468 1.00 0.00 C ATOM 345 C LYS A 21 -9.996 -5.215 2.529 1.00 0.00 C ATOM 346 O LYS A 21 -9.890 -4.152 3.109 1.00 0.00 O ATOM 347 CB LYS A 21 -12.300 -6.111 2.086 1.00 0.00 C ATOM 348 CG LYS A 21 -13.537 -5.243 1.851 1.00 0.00 C ATOM 349 CD LYS A 21 -14.521 -5.433 3.007 1.00 0.00 C ATOM 350 CE LYS A 21 -14.329 -4.312 4.031 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.303 -4.999 5.353 1.00 0.00 N ATOM 0 H LYS A 21 -10.526 -7.365 0.734 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.312 -4.459 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.446 -7.097 1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.145 -6.259 3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.249 -4.195 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.011 -5.514 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.544 -5.426 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.361 -6.402 3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.402 -3.767 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.141 -3.586 3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.174 -4.295 6.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.200 -5.504 5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.516 -5.679 5.376 1.00 0.00 H new ATOM 365 N TYR A 22 -9.196 -6.212 2.792 1.00 0.00 N ATOM 366 CA TYR A 22 -8.128 -6.060 3.819 1.00 0.00 C ATOM 367 C TYR A 22 -7.124 -4.984 3.393 1.00 0.00 C ATOM 368 O TYR A 22 -6.381 -4.464 4.201 1.00 0.00 O ATOM 369 CB TYR A 22 -7.452 -7.428 3.892 1.00 0.00 C ATOM 370 CG TYR A 22 -7.643 -8.007 5.273 1.00 0.00 C ATOM 371 CD1 TYR A 22 -7.130 -7.337 6.390 1.00 0.00 C ATOM 372 CD2 TYR A 22 -8.337 -9.213 5.437 1.00 0.00 C ATOM 373 CE1 TYR A 22 -7.310 -7.872 7.670 1.00 0.00 C ATOM 374 CE2 TYR A 22 -8.517 -9.748 6.718 1.00 0.00 C ATOM 375 CZ TYR A 22 -8.003 -9.077 7.835 1.00 0.00 C ATOM 376 OH TYR A 22 -8.180 -9.603 9.098 1.00 0.00 O ATOM 0 H TYR A 22 -9.236 -7.125 2.340 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.528 -5.750 4.785 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.877 -8.097 3.143 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.389 -7.333 3.669 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.595 -6.407 6.264 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.733 -9.730 4.575 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.914 -7.355 8.532 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.052 -10.678 6.845 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.683 -10.442 9.035 1.00 0.00 H new ATOM 386 N CYS A 23 -7.093 -4.644 2.133 1.00 0.00 N ATOM 387 CA CYS A 23 -6.132 -3.599 1.674 1.00 0.00 C ATOM 388 C CYS A 23 -6.779 -2.214 1.748 1.00 0.00 C ATOM 389 O CYS A 23 -6.258 -1.307 2.366 1.00 0.00 O ATOM 390 CB CYS A 23 -5.803 -3.961 0.227 1.00 0.00 C ATOM 391 SG CYS A 23 -4.007 -3.952 0.005 1.00 0.00 S ATOM 0 H CYS A 23 -7.687 -5.041 1.405 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.237 -3.565 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.206 -4.944 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.269 -3.249 -0.454 1.00 0.00 H new ATOM 396 N ASN A 24 -7.912 -2.043 1.125 1.00 0.00 N ATOM 397 CA ASN A 24 -8.590 -0.716 1.166 1.00 0.00 C ATOM 398 C ASN A 24 -8.666 -0.211 2.609 1.00 0.00 C ATOM 399 O ASN A 24 -8.533 0.968 2.872 1.00 0.00 O ATOM 400 CB ASN A 24 -9.990 -0.973 0.610 1.00 0.00 C ATOM 401 CG ASN A 24 -10.588 0.341 0.108 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.869 1.246 -0.267 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.885 0.484 0.082 1.00 0.00 N ATOM 0 H ASN A 24 -8.397 -2.763 0.590 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.058 0.043 0.592 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.943 -1.697 -0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.627 -1.403 1.383 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.295 1.356 -0.253 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.488 -0.276 0.397 1.00 0.00 H new ATOM 410 N ASP A 25 -8.874 -1.096 3.545 1.00 0.00 N ATOM 411 CA ASP A 25 -8.955 -0.668 4.971 1.00 0.00 C ATOM 412 C ASP A 25 -7.666 0.051 5.378 1.00 0.00 C ATOM 413 O ASP A 25 -7.693 1.161 5.873 1.00 0.00 O ATOM 414 CB ASP A 25 -9.118 -1.964 5.765 1.00 0.00 C ATOM 415 CG ASP A 25 -8.878 -1.688 7.251 1.00 0.00 C ATOM 416 OD1 ASP A 25 -8.838 -0.526 7.619 1.00 0.00 O ATOM 417 OD2 ASP A 25 -8.736 -2.644 7.995 1.00 0.00 O ATOM 0 H ASP A 25 -8.991 -2.096 3.385 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.777 0.025 5.149 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.119 -2.370 5.617 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.413 -2.714 5.405 1.00 0.00 H new ATOM 422 N LEU A 26 -6.537 -0.571 5.174 1.00 0.00 N ATOM 423 CA LEU A 26 -5.252 0.079 5.548 1.00 0.00 C ATOM 424 C LEU A 26 -5.000 1.300 4.665 1.00 0.00 C ATOM 425 O LEU A 26 -4.586 2.340 5.136 1.00 0.00 O ATOM 426 CB LEU A 26 -4.183 -0.986 5.311 1.00 0.00 C ATOM 427 CG LEU A 26 -3.450 -1.266 6.622 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.457 -2.411 6.418 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.697 -0.009 7.063 1.00 0.00 C ATOM 0 H LEU A 26 -6.450 -1.501 4.764 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.253 0.430 6.580 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.642 -1.901 4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.478 -0.647 4.552 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.172 -1.545 7.389 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.934 -2.610 7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.994 -3.306 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.734 -2.133 5.651 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.174 -0.208 7.998 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.975 0.271 6.296 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.405 0.807 7.210 1.00 0.00 H new ATOM 441 N CYS A 27 -5.250 1.189 3.389 1.00 0.00 N ATOM 442 CA CYS A 27 -5.025 2.357 2.495 1.00 0.00 C ATOM 443 C CYS A 27 -5.879 3.533 2.966 1.00 0.00 C ATOM 444 O CYS A 27 -5.487 4.678 2.861 1.00 0.00 O ATOM 445 CB CYS A 27 -5.447 1.893 1.104 1.00 0.00 C ATOM 446 SG CYS A 27 -3.989 1.289 0.215 1.00 0.00 S ATOM 0 H CYS A 27 -5.598 0.347 2.931 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.988 2.693 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.194 1.103 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.908 2.715 0.557 1.00 0.00 H new ATOM 451 N LYS A 28 -7.039 3.259 3.501 1.00 0.00 N ATOM 452 CA LYS A 28 -7.903 4.367 3.994 1.00 0.00 C ATOM 453 C LYS A 28 -7.190 5.085 5.138 1.00 0.00 C ATOM 454 O LYS A 28 -7.344 6.274 5.336 1.00 0.00 O ATOM 455 CB LYS A 28 -9.185 3.693 4.487 1.00 0.00 C ATOM 456 CG LYS A 28 -10.376 4.619 4.236 1.00 0.00 C ATOM 457 CD LYS A 28 -10.800 4.519 2.769 1.00 0.00 C ATOM 458 CE LYS A 28 -12.004 5.431 2.526 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.148 4.737 3.180 1.00 0.00 N ATOM 0 H LYS A 28 -7.423 2.321 3.617 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.120 5.109 3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.332 2.745 3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.104 3.467 5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.207 4.344 4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.108 5.647 4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.974 4.808 2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.054 3.488 2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.844 6.420 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.184 5.572 1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.023 4.940 2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.976 3.711 3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.245 5.075 4.159 1.00 0.00 H new ATOM 473 N GLY A 29 -6.389 4.370 5.882 1.00 0.00 N ATOM 474 CA GLY A 29 -5.642 5.012 6.997 1.00 0.00 C ATOM 475 C GLY A 29 -4.720 6.066 6.395 1.00 0.00 C ATOM 476 O GLY A 29 -4.463 7.099 6.981 1.00 0.00 O ATOM 0 H GLY A 29 -6.221 3.371 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.332 5.469 7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.065 4.269 7.548 1.00 0.00 H new ATOM 480 N LEU A 30 -4.238 5.815 5.208 1.00 0.00 N ATOM 481 CA LEU A 30 -3.350 6.800 4.533 1.00 0.00 C ATOM 482 C LEU A 30 -4.204 7.751 3.694 1.00 0.00 C ATOM 483 O LEU A 30 -3.730 8.373 2.764 1.00 0.00 O ATOM 484 CB LEU A 30 -2.431 5.969 3.639 1.00 0.00 C ATOM 485 CG LEU A 30 -1.670 4.955 4.493 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.579 3.623 3.748 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.259 5.479 4.772 1.00 0.00 C ATOM 0 H LEU A 30 -4.423 4.965 4.675 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.777 7.404 5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.016 5.453 2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.730 6.619 3.116 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.198 4.808 5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.036 2.901 4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.583 3.248 3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.053 3.769 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.284 4.756 5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.267 5.627 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.322 6.428 5.305 1.00 0.00 H new ATOM 499 N LYS A 31 -5.465 7.855 4.021 1.00 0.00 N ATOM 500 CA LYS A 31 -6.380 8.756 3.261 1.00 0.00 C ATOM 501 C LYS A 31 -6.549 8.268 1.819 1.00 0.00 C ATOM 502 O LYS A 31 -6.945 9.016 0.950 1.00 0.00 O ATOM 503 CB LYS A 31 -5.715 10.135 3.289 1.00 0.00 C ATOM 504 CG LYS A 31 -6.679 11.173 2.711 1.00 0.00 C ATOM 505 CD LYS A 31 -6.310 12.564 3.230 1.00 0.00 C ATOM 506 CE LYS A 31 -7.568 13.434 3.295 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.500 14.314 2.092 1.00 0.00 N ATOM 0 H LYS A 31 -5.904 7.349 4.790 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.377 8.779 3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.446 10.401 4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.791 10.118 2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.636 11.157 1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.703 10.929 2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.857 12.487 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.570 13.024 2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.470 12.822 3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.592 14.023 4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.331 14.938 2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.635 14.890 2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.486 13.728 1.233 1.00 0.00 H new ATOM 521 N ALA A 32 -6.266 7.021 1.556 1.00 0.00 N ATOM 522 CA ALA A 32 -6.422 6.510 0.165 1.00 0.00 C ATOM 523 C ALA A 32 -7.821 5.916 -0.022 1.00 0.00 C ATOM 524 O ALA A 32 -8.048 4.746 0.206 1.00 0.00 O ATOM 525 CB ALA A 32 -5.348 5.433 0.018 1.00 0.00 C ATOM 0 H ALA A 32 -5.936 6.339 2.239 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.311 7.295 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.396 5.005 -0.983 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.365 5.876 0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.516 4.649 0.756 1.00 0.00 H new ATOM 531 N ASP A 33 -8.762 6.724 -0.430 1.00 0.00 N ATOM 532 CA ASP A 33 -10.153 6.221 -0.628 1.00 0.00 C ATOM 533 C ASP A 33 -10.151 4.945 -1.476 1.00 0.00 C ATOM 534 O ASP A 33 -10.257 3.849 -0.963 1.00 0.00 O ATOM 535 CB ASP A 33 -10.877 7.356 -1.357 1.00 0.00 C ATOM 536 CG ASP A 33 -12.334 6.962 -1.602 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.617 5.776 -1.587 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.141 7.855 -1.801 1.00 0.00 O ATOM 0 H ASP A 33 -8.627 7.714 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.637 5.963 0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.832 8.270 -0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.382 7.566 -2.305 1.00 0.00 H new ATOM 543 N SER A 34 -10.036 5.078 -2.767 1.00 0.00 N ATOM 544 CA SER A 34 -10.035 3.872 -3.645 1.00 0.00 C ATOM 545 C SER A 34 -8.733 3.087 -3.473 1.00 0.00 C ATOM 546 O SER A 34 -7.754 3.334 -4.149 1.00 0.00 O ATOM 547 CB SER A 34 -10.148 4.421 -5.067 1.00 0.00 C ATOM 548 OG SER A 34 -11.410 5.057 -5.225 1.00 0.00 O ATOM 0 H SER A 34 -9.943 5.969 -3.254 1.00 0.00 H new ATOM 0 HA SER A 34 -10.848 3.187 -3.405 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.343 5.130 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.042 3.613 -5.791 1.00 0.00 H new ATOM 0 HG SER A 34 -11.486 5.412 -6.135 1.00 0.00 H new ATOM 554 N GLY A 35 -8.712 2.138 -2.574 1.00 0.00 N ATOM 555 CA GLY A 35 -7.474 1.338 -2.363 1.00 0.00 C ATOM 556 C GLY A 35 -7.826 -0.151 -2.351 1.00 0.00 C ATOM 557 O GLY A 35 -8.649 -0.596 -1.575 1.00 0.00 O ATOM 0 H GLY A 35 -9.500 1.884 -1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.754 1.546 -3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.003 1.619 -1.421 1.00 0.00 H new ATOM 561 N TYR A 36 -7.211 -0.927 -3.203 1.00 0.00 N ATOM 562 CA TYR A 36 -7.519 -2.388 -3.231 1.00 0.00 C ATOM 563 C TYR A 36 -6.250 -3.201 -3.505 1.00 0.00 C ATOM 564 O TYR A 36 -5.161 -2.666 -3.582 1.00 0.00 O ATOM 565 CB TYR A 36 -8.528 -2.562 -4.368 1.00 0.00 C ATOM 566 CG TYR A 36 -7.998 -1.917 -5.626 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.870 -2.446 -6.263 1.00 0.00 C ATOM 568 CD2 TYR A 36 -8.641 -0.793 -6.159 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.384 -1.851 -7.434 1.00 0.00 C ATOM 570 CE2 TYR A 36 -8.155 -0.198 -7.329 1.00 0.00 C ATOM 571 CZ TYR A 36 -7.028 -0.727 -7.967 1.00 0.00 C ATOM 572 OH TYR A 36 -6.551 -0.141 -9.122 1.00 0.00 O ATOM 0 H TYR A 36 -6.512 -0.616 -3.878 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.915 -2.740 -2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.714 -3.622 -4.542 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.482 -2.112 -4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.374 -3.313 -5.852 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -9.512 -0.385 -5.667 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.513 -2.259 -7.926 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.650 0.670 -7.739 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.113 0.627 -9.356 1.00 0.00 H new ATOM 582 N CYS A 37 -6.382 -4.494 -3.652 1.00 0.00 N ATOM 583 CA CYS A 37 -5.183 -5.345 -3.917 1.00 0.00 C ATOM 584 C CYS A 37 -5.286 -5.997 -5.298 1.00 0.00 C ATOM 585 O CYS A 37 -6.323 -6.502 -5.678 1.00 0.00 O ATOM 586 CB CYS A 37 -5.209 -6.420 -2.827 1.00 0.00 C ATOM 587 SG CYS A 37 -3.557 -7.139 -2.650 1.00 0.00 S ATOM 0 H CYS A 37 -7.268 -4.997 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.261 -4.764 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.532 -5.986 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.930 -7.196 -3.084 1.00 0.00 H new ATOM 592 N TRP A 38 -4.217 -6.005 -6.047 1.00 0.00 N ATOM 593 CA TRP A 38 -4.269 -6.641 -7.394 1.00 0.00 C ATOM 594 C TRP A 38 -4.139 -8.162 -7.252 1.00 0.00 C ATOM 595 O TRP A 38 -3.533 -8.657 -6.323 1.00 0.00 O ATOM 596 CB TRP A 38 -3.081 -6.062 -8.163 1.00 0.00 C ATOM 597 CG TRP A 38 -3.471 -5.861 -9.591 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.850 -6.425 -10.651 1.00 0.00 C ATOM 599 CD2 TRP A 38 -4.559 -5.058 -10.134 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.486 -6.019 -11.811 1.00 0.00 N ATOM 601 CE2 TRP A 38 -4.545 -5.175 -11.544 1.00 0.00 C ATOM 602 CE3 TRP A 38 -5.546 -4.245 -9.546 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -5.477 -4.511 -12.343 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -6.485 -3.575 -10.347 1.00 0.00 C ATOM 605 CH2 TRP A 38 -6.451 -3.707 -11.742 1.00 0.00 C ATOM 0 H TRP A 38 -3.317 -5.602 -5.787 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.208 -6.445 -7.911 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.773 -5.114 -7.721 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.227 -6.736 -8.098 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.997 -7.085 -10.601 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.206 -6.308 -12.748 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -5.581 -4.136 -8.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -5.446 -4.617 -13.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.238 -2.954 -9.885 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.176 -3.189 -12.352 1.00 0.00 H new ATOM 616 N GLY A 39 -4.714 -8.906 -8.157 1.00 0.00 N ATOM 617 CA GLY A 39 -4.630 -10.392 -8.061 1.00 0.00 C ATOM 618 C GLY A 39 -3.515 -10.911 -8.971 1.00 0.00 C ATOM 619 O GLY A 39 -3.098 -12.047 -8.869 1.00 0.00 O ATOM 0 H GLY A 39 -5.237 -8.551 -8.957 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.437 -10.688 -7.030 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.582 -10.838 -8.348 1.00 0.00 H new ATOM 623 N TRP A 40 -3.026 -10.089 -9.856 1.00 0.00 N ATOM 624 CA TRP A 40 -1.937 -10.541 -10.767 1.00 0.00 C ATOM 625 C TRP A 40 -0.581 -10.393 -10.073 1.00 0.00 C ATOM 626 O TRP A 40 0.033 -11.360 -9.670 1.00 0.00 O ATOM 627 CB TRP A 40 -2.032 -9.612 -11.976 1.00 0.00 C ATOM 628 CG TRP A 40 -0.900 -9.877 -12.905 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.025 -8.948 -13.339 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.511 -11.134 -13.525 1.00 0.00 C ATOM 631 NE1 TRP A 40 0.879 -9.552 -14.190 1.00 0.00 N ATOM 632 CE2 TRP A 40 0.623 -10.901 -14.336 1.00 0.00 C ATOM 633 CE3 TRP A 40 -1.025 -12.441 -13.462 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.225 -11.928 -15.061 1.00 0.00 C ATOM 635 CZ3 TRP A 40 -0.422 -13.479 -14.190 1.00 0.00 C ATOM 636 CH2 TRP A 40 0.703 -13.223 -14.988 1.00 0.00 C ATOM 0 H TRP A 40 -3.332 -9.125 -9.988 1.00 0.00 H new ATOM 0 HA TRP A 40 -2.034 -11.589 -11.051 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.980 -9.766 -12.491 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.011 -8.572 -11.650 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.030 -7.903 -13.066 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.643 -9.061 -14.654 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.890 -12.648 -12.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.090 -11.725 -15.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.826 -14.479 -14.135 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.165 -14.025 -15.545 1.00 0.00 H new ATOM 647 N THR A 41 -0.119 -9.185 -9.930 1.00 0.00 N ATOM 648 CA THR A 41 1.193 -8.954 -9.260 1.00 0.00 C ATOM 649 C THR A 41 1.494 -7.455 -9.216 1.00 0.00 C ATOM 650 O THR A 41 2.556 -7.012 -9.606 1.00 0.00 O ATOM 651 CB THR A 41 2.221 -9.685 -10.127 1.00 0.00 C ATOM 652 OG1 THR A 41 3.517 -9.500 -9.579 1.00 0.00 O ATOM 653 CG2 THR A 41 2.181 -9.124 -11.549 1.00 0.00 C ATOM 0 H THR A 41 -0.595 -8.341 -10.249 1.00 0.00 H new ATOM 0 HA THR A 41 1.205 -9.316 -8.232 1.00 0.00 H new ATOM 0 HB THR A 41 1.986 -10.749 -10.152 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.707 -8.541 -9.505 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.913 -9.645 -12.166 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.185 -9.267 -11.969 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.416 -8.060 -11.527 1.00 0.00 H new ATOM 661 N LEU A 42 0.560 -6.669 -8.752 1.00 0.00 N ATOM 662 CA LEU A 42 0.787 -5.197 -8.692 1.00 0.00 C ATOM 663 C LEU A 42 0.662 -4.690 -7.253 1.00 0.00 C ATOM 664 O LEU A 42 0.432 -3.521 -7.016 1.00 0.00 O ATOM 665 CB LEU A 42 -0.315 -4.598 -9.567 1.00 0.00 C ATOM 666 CG LEU A 42 0.304 -3.685 -10.625 1.00 0.00 C ATOM 667 CD1 LEU A 42 -0.806 -3.080 -11.487 1.00 0.00 C ATOM 668 CD2 LEU A 42 1.083 -2.562 -9.937 1.00 0.00 C ATOM 0 H LEU A 42 -0.349 -6.983 -8.412 1.00 0.00 H new ATOM 0 HA LEU A 42 1.784 -4.921 -9.034 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.883 -5.394 -10.048 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.015 -4.034 -8.951 1.00 0.00 H new ATOM 0 HG LEU A 42 0.980 -4.264 -11.254 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.366 -2.429 -12.242 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.363 -3.879 -11.977 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.481 -2.501 -10.857 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.525 -1.911 -10.691 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.407 -1.983 -9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.873 -2.992 -9.321 1.00 0.00 H new ATOM 680 N SER A 43 0.815 -5.557 -6.288 1.00 0.00 N ATOM 681 CA SER A 43 0.706 -5.112 -4.870 1.00 0.00 C ATOM 682 C SER A 43 -0.586 -4.321 -4.657 1.00 0.00 C ATOM 683 O SER A 43 -1.457 -4.292 -5.505 1.00 0.00 O ATOM 684 CB SER A 43 1.922 -4.216 -4.651 1.00 0.00 C ATOM 685 OG SER A 43 1.813 -3.582 -3.385 1.00 0.00 O ATOM 0 H SER A 43 1.010 -6.549 -6.420 1.00 0.00 H new ATOM 0 HA SER A 43 0.680 -5.950 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.837 -4.807 -4.698 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.985 -3.468 -5.441 1.00 0.00 H new ATOM 0 HG SER A 43 2.219 -2.691 -3.429 1.00 0.00 H new ATOM 691 N CYS A 44 -0.716 -3.671 -3.530 1.00 0.00 N ATOM 692 CA CYS A 44 -1.951 -2.873 -3.271 1.00 0.00 C ATOM 693 C CYS A 44 -1.885 -1.559 -4.044 1.00 0.00 C ATOM 694 O CYS A 44 -0.875 -0.890 -4.051 1.00 0.00 O ATOM 695 CB CYS A 44 -1.956 -2.601 -1.764 1.00 0.00 C ATOM 696 SG CYS A 44 -3.663 -2.371 -1.203 1.00 0.00 S ATOM 0 H CYS A 44 -0.024 -3.658 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.853 -3.397 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.495 -3.433 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.365 -1.713 -1.541 1.00 0.00 H new ATOM 701 N TYR A 45 -2.949 -1.180 -4.690 1.00 0.00 N ATOM 702 CA TYR A 45 -2.926 0.099 -5.451 1.00 0.00 C ATOM 703 C TYR A 45 -4.028 1.034 -4.948 1.00 0.00 C ATOM 704 O TYR A 45 -5.202 0.803 -5.163 1.00 0.00 O ATOM 705 CB TYR A 45 -3.165 -0.292 -6.911 1.00 0.00 C ATOM 706 CG TYR A 45 -2.919 0.905 -7.803 1.00 0.00 C ATOM 707 CD1 TYR A 45 -1.869 1.790 -7.523 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.746 1.132 -8.911 1.00 0.00 C ATOM 709 CE1 TYR A 45 -1.647 2.898 -8.349 1.00 0.00 C ATOM 710 CE2 TYR A 45 -3.523 2.241 -9.737 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.473 3.123 -9.456 1.00 0.00 C ATOM 712 OH TYR A 45 -2.254 4.216 -10.269 1.00 0.00 O ATOM 0 H TYR A 45 -3.828 -1.695 -4.725 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.983 0.632 -5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.502 -1.110 -7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.186 -0.651 -7.040 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.231 1.617 -6.669 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -4.556 0.451 -9.128 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.838 3.580 -8.132 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.161 2.416 -10.591 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.839 4.952 -9.993 1.00 0.00 H new ATOM 722 N CYS A 46 -3.653 2.089 -4.279 1.00 0.00 N ATOM 723 CA CYS A 46 -4.670 3.048 -3.759 1.00 0.00 C ATOM 724 C CYS A 46 -4.347 4.461 -4.251 1.00 0.00 C ATOM 725 O CYS A 46 -3.200 4.809 -4.457 1.00 0.00 O ATOM 726 CB CYS A 46 -4.555 2.969 -2.236 1.00 0.00 C ATOM 727 SG CYS A 46 -4.568 1.235 -1.720 1.00 0.00 S ATOM 0 H CYS A 46 -2.684 2.330 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.678 2.810 -4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.636 3.451 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.382 3.505 -1.770 1.00 0.00 H new ATOM 732 N GLN A 47 -5.346 5.275 -4.445 1.00 0.00 N ATOM 733 CA GLN A 47 -5.090 6.662 -4.929 1.00 0.00 C ATOM 734 C GLN A 47 -5.823 7.675 -4.050 1.00 0.00 C ATOM 735 O GLN A 47 -6.961 7.476 -3.672 1.00 0.00 O ATOM 736 CB GLN A 47 -5.641 6.689 -6.354 1.00 0.00 C ATOM 737 CG GLN A 47 -5.099 5.489 -7.131 1.00 0.00 C ATOM 738 CD GLN A 47 -5.143 5.790 -8.629 1.00 0.00 C ATOM 739 OE1 GLN A 47 -4.341 6.553 -9.130 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.051 5.218 -9.370 1.00 0.00 N ATOM 0 H GLN A 47 -6.327 5.042 -4.290 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.032 6.923 -4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.730 6.662 -6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.354 7.617 -6.849 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.076 5.274 -6.822 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.692 4.601 -6.910 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.724 4.578 -8.949 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.088 5.411 -10.371 1.00 0.00 H new ATOM 749 N GLY A 48 -5.182 8.762 -3.722 1.00 0.00 N ATOM 750 CA GLY A 48 -5.845 9.788 -2.871 1.00 0.00 C ATOM 751 C GLY A 48 -5.156 9.846 -1.507 1.00 0.00 C ATOM 752 O GLY A 48 -5.728 10.287 -0.533 1.00 0.00 O ATOM 0 H GLY A 48 -4.228 8.984 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.797 10.763 -3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.900 9.545 -2.747 1.00 0.00 H new ATOM 756 N LEU A 49 -3.926 9.416 -1.430 1.00 0.00 N ATOM 757 CA LEU A 49 -3.211 9.462 -0.116 1.00 0.00 C ATOM 758 C LEU A 49 -2.287 10.682 -0.065 1.00 0.00 C ATOM 759 O LEU A 49 -2.084 11.349 -1.059 1.00 0.00 O ATOM 760 CB LEU A 49 -2.397 8.155 0.020 1.00 0.00 C ATOM 761 CG LEU A 49 -2.118 7.511 -1.343 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.979 6.501 -1.205 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.375 6.789 -1.835 1.00 0.00 C ATOM 0 H LEU A 49 -3.387 9.038 -2.209 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.920 9.549 0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.453 8.366 0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.942 7.451 0.649 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.838 8.285 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.780 6.043 -2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.082 7.010 -0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.262 5.729 -0.490 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.176 6.331 -2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.654 6.016 -1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.191 7.505 -1.933 1.00 0.00 H new ATOM 775 N PRO A 50 -1.763 10.936 1.104 1.00 0.00 N ATOM 776 CA PRO A 50 -0.859 12.097 1.299 1.00 0.00 C ATOM 777 C PRO A 50 0.449 11.890 0.535 1.00 0.00 C ATOM 778 O PRO A 50 0.849 10.779 0.262 1.00 0.00 O ATOM 779 CB PRO A 50 -0.621 12.114 2.807 1.00 0.00 C ATOM 780 CG PRO A 50 -0.873 10.708 3.245 1.00 0.00 C ATOM 781 CD PRO A 50 -1.952 10.175 2.343 1.00 0.00 C ATOM 0 HA PRO A 50 -1.275 13.034 0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.396 12.427 3.044 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.294 12.811 3.307 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.033 10.107 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.187 10.675 4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.844 9.103 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.944 10.334 2.765 1.00 0.00 H new ATOM 789 N ASP A 51 1.116 12.956 0.186 1.00 0.00 N ATOM 790 CA ASP A 51 2.397 12.824 -0.565 1.00 0.00 C ATOM 791 C ASP A 51 3.384 11.958 0.223 1.00 0.00 C ATOM 792 O ASP A 51 4.294 11.376 -0.331 1.00 0.00 O ATOM 793 CB ASP A 51 2.923 14.255 -0.700 1.00 0.00 C ATOM 794 CG ASP A 51 4.306 14.234 -1.354 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.364 14.248 -2.573 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.283 14.206 -0.625 1.00 0.00 O ATOM 0 H ASP A 51 0.829 13.914 0.389 1.00 0.00 H new ATOM 0 HA ASP A 51 2.263 12.346 -1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.235 14.851 -1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.981 14.726 0.281 1.00 0.00 H new ATOM 801 N ASN A 52 3.208 11.868 1.512 1.00 0.00 N ATOM 802 CA ASN A 52 4.137 11.040 2.333 1.00 0.00 C ATOM 803 C ASN A 52 3.652 9.587 2.379 1.00 0.00 C ATOM 804 O ASN A 52 4.110 8.795 3.179 1.00 0.00 O ATOM 805 CB ASN A 52 4.096 11.665 3.727 1.00 0.00 C ATOM 806 CG ASN A 52 5.165 11.017 4.608 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.285 10.823 4.181 1.00 0.00 O ATOM 808 ND2 ASN A 52 4.865 10.672 5.830 1.00 0.00 N ATOM 0 H ASN A 52 2.463 12.331 2.032 1.00 0.00 H new ATOM 0 HA ASN A 52 5.147 11.023 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.267 12.740 3.661 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.110 11.526 4.171 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.571 10.240 6.426 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.924 10.835 6.190 1.00 0.00 H new ATOM 815 N ALA A 53 2.731 9.233 1.528 1.00 0.00 N ATOM 816 CA ALA A 53 2.218 7.834 1.521 1.00 0.00 C ATOM 817 C ALA A 53 3.350 6.861 1.182 1.00 0.00 C ATOM 818 O ALA A 53 3.897 6.885 0.096 1.00 0.00 O ATOM 819 CB ALA A 53 1.139 7.808 0.438 1.00 0.00 C ATOM 0 H ALA A 53 2.310 9.853 0.836 1.00 0.00 H new ATOM 0 HA ALA A 53 1.822 7.534 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.713 6.807 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.354 8.521 0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.580 8.077 -0.522 1.00 0.00 H new ATOM 825 N ARG A 54 3.709 6.007 2.102 1.00 0.00 N ATOM 826 CA ARG A 54 4.808 5.038 1.831 1.00 0.00 C ATOM 827 C ARG A 54 4.342 3.957 0.855 1.00 0.00 C ATOM 828 O ARG A 54 3.275 3.395 0.998 1.00 0.00 O ATOM 829 CB ARG A 54 5.142 4.417 3.186 1.00 0.00 C ATOM 830 CG ARG A 54 6.139 3.275 2.985 1.00 0.00 C ATOM 831 CD ARG A 54 5.658 2.032 3.737 1.00 0.00 C ATOM 832 NE ARG A 54 6.387 2.061 5.034 1.00 0.00 N ATOM 833 CZ ARG A 54 7.693 2.057 5.050 1.00 0.00 C ATOM 834 NH1 ARG A 54 8.344 0.950 4.819 1.00 0.00 N ATOM 835 NH2 ARG A 54 8.345 3.159 5.295 1.00 0.00 N ATOM 0 H ARG A 54 3.289 5.939 3.029 1.00 0.00 H new ATOM 0 HA ARG A 54 5.673 5.524 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.564 5.171 3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.235 4.044 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.242 3.052 1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.124 3.572 3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.579 2.056 3.890 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.881 1.122 3.179 1.00 0.00 H new ATOM 0 HE ARG A 54 5.867 2.084 5.911 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.833 0.089 4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.364 0.946 4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.835 4.024 5.474 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.365 3.156 5.308 1.00 0.00 H new ATOM 849 N ILE A 55 5.138 3.661 -0.131 1.00 0.00 N ATOM 850 CA ILE A 55 4.754 2.613 -1.119 1.00 0.00 C ATOM 851 C ILE A 55 5.985 1.809 -1.542 1.00 0.00 C ATOM 852 O ILE A 55 7.028 1.887 -0.928 1.00 0.00 O ATOM 853 CB ILE A 55 4.157 3.373 -2.309 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.968 4.643 -2.576 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.712 3.756 -1.993 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.432 4.273 -2.795 1.00 0.00 C ATOM 0 H ILE A 55 6.043 4.101 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 55 4.041 1.899 -0.706 1.00 0.00 H new ATOM 0 HB ILE A 55 4.186 2.734 -3.192 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.577 5.160 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.877 5.330 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.286 4.297 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.129 2.854 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.689 4.391 -1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 55 7.011 5.177 -2.985 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.818 3.775 -1.906 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.514 3.603 -3.651 1.00 0.00 H new ATOM 868 N LYS A 56 5.865 1.028 -2.576 1.00 0.00 N ATOM 869 CA LYS A 56 7.022 0.204 -3.036 1.00 0.00 C ATOM 870 C LYS A 56 8.328 1.004 -2.968 1.00 0.00 C ATOM 871 O LYS A 56 8.706 1.676 -3.908 1.00 0.00 O ATOM 872 CB LYS A 56 6.696 -0.159 -4.483 1.00 0.00 C ATOM 873 CG LYS A 56 6.439 1.118 -5.283 1.00 0.00 C ATOM 874 CD LYS A 56 7.446 1.214 -6.431 1.00 0.00 C ATOM 875 CE LYS A 56 7.970 2.648 -6.532 1.00 0.00 C ATOM 876 NZ LYS A 56 7.550 3.115 -7.880 1.00 0.00 N ATOM 0 H LYS A 56 5.013 0.922 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 56 7.166 -0.676 -2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.522 -0.717 -4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.819 -0.806 -4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.422 1.115 -5.676 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.527 1.990 -4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 56 8.273 0.524 -6.262 1.00 0.00 H new ATOM 0 HD3 LYS A 56 6.974 0.921 -7.369 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.551 3.278 -5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 56 9.054 2.681 -6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.873 4.093 -8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.969 2.500 -8.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.513 3.079 -7.952 1.00 0.00 H new ATOM 890 N ARG A 57 9.029 0.923 -1.869 1.00 0.00 N ATOM 891 CA ARG A 57 10.318 1.662 -1.744 1.00 0.00 C ATOM 892 C ARG A 57 11.447 0.668 -1.485 1.00 0.00 C ATOM 893 O ARG A 57 12.482 1.022 -0.960 1.00 0.00 O ATOM 894 CB ARG A 57 10.138 2.586 -0.542 1.00 0.00 C ATOM 895 CG ARG A 57 9.259 3.767 -0.939 1.00 0.00 C ATOM 896 CD ARG A 57 8.313 4.101 0.214 1.00 0.00 C ATOM 897 NE ARG A 57 9.203 4.502 1.337 1.00 0.00 N ATOM 898 CZ ARG A 57 9.209 5.738 1.754 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.573 6.697 0.947 1.00 0.00 N ATOM 900 NH2 ARG A 57 8.851 6.014 2.978 1.00 0.00 N ATOM 0 H ARG A 57 8.764 0.375 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 57 10.569 2.221 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.682 2.041 0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 57 11.108 2.941 -0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.878 4.632 -1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 57 8.688 3.525 -1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.630 4.907 -0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 57 7.700 3.241 0.484 1.00 0.00 H new ATOM 0 HE ARG A 57 9.808 3.811 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.853 6.480 -0.010 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.578 7.664 1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.567 5.264 3.608 1.00 0.00 H new ATOM 0 HH22 ARG A 57 8.855 6.980 3.305 1.00 0.00 H new ATOM 914 N SER A 58 11.221 -0.572 -1.850 1.00 0.00 N ATOM 915 CA SER A 58 12.231 -1.669 -1.653 1.00 0.00 C ATOM 916 C SER A 58 13.581 -1.139 -1.162 1.00 0.00 C ATOM 917 O SER A 58 14.202 -0.306 -1.791 1.00 0.00 O ATOM 918 CB SER A 58 12.392 -2.307 -3.029 1.00 0.00 C ATOM 919 OG SER A 58 12.041 -1.363 -4.032 1.00 0.00 O ATOM 0 H SER A 58 10.354 -0.880 -2.289 1.00 0.00 H new ATOM 0 HA SER A 58 11.893 -2.372 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.421 -2.638 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 58 11.759 -3.191 -3.108 1.00 0.00 H new ATOM 0 HG SER A 58 12.146 -1.771 -4.917 1.00 0.00 H new ATOM 925 N GLY A 59 14.039 -1.626 -0.044 1.00 0.00 N ATOM 926 CA GLY A 59 15.348 -1.161 0.495 1.00 0.00 C ATOM 927 C GLY A 59 16.084 -2.343 1.127 1.00 0.00 C ATOM 928 O GLY A 59 16.641 -3.177 0.441 1.00 0.00 O ATOM 0 H GLY A 59 13.563 -2.328 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.950 -0.728 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 59 15.191 -0.377 1.236 1.00 0.00 H new ATOM 932 N ARG A 60 16.092 -2.423 2.430 1.00 0.00 N ATOM 933 CA ARG A 60 16.794 -3.555 3.100 1.00 0.00 C ATOM 934 C ARG A 60 15.898 -4.171 4.177 1.00 0.00 C ATOM 935 O ARG A 60 16.323 -4.399 5.292 1.00 0.00 O ATOM 936 CB ARG A 60 18.044 -2.939 3.737 1.00 0.00 C ATOM 937 CG ARG A 60 18.703 -1.960 2.761 1.00 0.00 C ATOM 938 CD ARG A 60 19.371 -2.739 1.628 1.00 0.00 C ATOM 939 NE ARG A 60 20.789 -2.281 1.631 1.00 0.00 N ATOM 940 CZ ARG A 60 21.654 -2.823 0.815 1.00 0.00 C ATOM 941 NH1 ARG A 60 21.248 -3.365 -0.300 1.00 0.00 N ATOM 942 NH2 ARG A 60 22.925 -2.819 1.113 1.00 0.00 N ATOM 0 H ARG A 60 15.644 -1.756 3.058 1.00 0.00 H new ATOM 0 HA ARG A 60 17.046 -4.350 2.398 1.00 0.00 H new ATOM 0 HB2 ARG A 60 17.775 -2.421 4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 60 18.749 -3.725 4.008 1.00 0.00 H new ATOM 0 HG2 ARG A 60 17.957 -1.277 2.356 1.00 0.00 H new ATOM 0 HG3 ARG A 60 19.442 -1.352 3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 60 19.303 -3.814 1.794 1.00 0.00 H new ATOM 0 HD3 ARG A 60 18.892 -2.533 0.671 1.00 0.00 H new ATOM 0 HE ARG A 60 21.085 -1.544 2.271 1.00 0.00 H new ATOM 0 HH11 ARG A 60 20.255 -3.366 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 60 21.923 -3.788 -0.937 1.00 0.00 H new ATOM 0 HH21 ARG A 60 23.243 -2.393 1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 60 23.600 -3.242 0.476 1.00 0.00 H new ATOM 956 N CYS A 61 14.665 -4.447 3.847 1.00 0.00 N ATOM 957 CA CYS A 61 13.736 -5.052 4.852 1.00 0.00 C ATOM 958 C CYS A 61 13.953 -4.402 6.221 1.00 0.00 C ATOM 959 O CYS A 61 14.780 -4.835 6.998 1.00 0.00 O ATOM 960 CB CYS A 61 14.124 -6.531 4.899 1.00 0.00 C ATOM 961 SG CYS A 61 12.876 -7.515 4.036 1.00 0.00 S ATOM 0 H CYS A 61 14.259 -4.281 2.926 1.00 0.00 H new ATOM 0 HA CYS A 61 12.687 -4.910 4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 61 15.100 -6.676 4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.210 -6.862 5.934 1.00 0.00 H new ATOM 966 N ARG A 62 13.225 -3.364 6.522 1.00 0.00 N ATOM 967 CA ARG A 62 13.403 -2.690 7.840 1.00 0.00 C ATOM 968 C ARG A 62 12.641 -3.443 8.934 1.00 0.00 C ATOM 969 O ARG A 62 11.928 -2.855 9.723 1.00 0.00 O ATOM 970 CB ARG A 62 12.818 -1.291 7.647 1.00 0.00 C ATOM 971 CG ARG A 62 13.953 -0.265 7.591 1.00 0.00 C ATOM 972 CD ARG A 62 13.500 1.033 8.264 1.00 0.00 C ATOM 973 NE ARG A 62 13.190 1.961 7.141 1.00 0.00 N ATOM 974 CZ ARG A 62 12.062 1.848 6.495 1.00 0.00 C ATOM 975 NH1 ARG A 62 10.966 1.569 7.144 1.00 0.00 N ATOM 976 NH2 ARG A 62 12.031 2.016 5.201 1.00 0.00 N ATOM 0 H ARG A 62 12.516 -2.953 5.915 1.00 0.00 H new ATOM 0 HA ARG A 62 14.448 -2.660 8.149 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.234 -1.253 6.727 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.139 -1.053 8.466 1.00 0.00 H new ATOM 0 HG2 ARG A 62 14.838 -0.658 8.092 1.00 0.00 H new ATOM 0 HG3 ARG A 62 14.233 -0.072 6.555 1.00 0.00 H new ATOM 0 HD2 ARG A 62 12.625 0.867 8.892 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.282 1.438 8.907 1.00 0.00 H new ATOM 0 HE ARG A 62 13.859 2.684 6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.991 1.439 8.155 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.084 1.480 6.640 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.889 2.236 4.695 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.149 1.928 4.696 1.00 0.00 H new ATOM 990 N ALA A 63 12.783 -4.738 8.988 1.00 0.00 N ATOM 991 CA ALA A 63 12.063 -5.520 10.032 1.00 0.00 C ATOM 992 C ALA A 63 12.445 -7.000 9.946 1.00 0.00 C ATOM 993 CB ALA A 63 10.579 -5.330 9.713 1.00 0.00 C ATOM 0 H ALA A 63 13.365 -5.288 8.356 1.00 0.00 H new ATOM 0 HA ALA A 63 12.311 -5.188 11.040 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.978 -5.877 10.439 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.330 -4.270 9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.371 -5.708 8.712 1.00 0.00 H new