USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 326 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 18 LYS NZ :NH3+ 151:sc= 1.25 (180deg=-0.154) USER MOD Set 1.2: A 21 ASN : amide:sc= 0.593 K(o=2.1,f=-3.5!) USER MOD Set 1.3: A 22 HIS : no HE2:sc= 0.267 K(o=2.1,f=-5.4!) USER MOD Set 2.1: A 3 HIS : no HD1:sc= 0.105 K(o=0.35,f=-0.23) USER MOD Set 2.2: A 32 TYR OH : rot -162:sc= 0.247 USER MOD Single : A 1 ALA N :NH3+ 134:sc= 0.0951 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= 1.26 (180deg=0.929) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 1.22 (180deg=1.16) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 8 SER OG : rot -151:sc= 1.72 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -37:sc= 0.00167 USER MOD Single : A 12 ASN : amide:sc= 0.998 K(o=1,f=-7.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 142:sc= -0.0441 (180deg=-0.873) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -163:sc= -0.04 (180deg=-0.358) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc=-0.000474 X(o=-0.00047,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -108:sc= 0.343 USER MOD Single : A 45 HIS : no HE2:sc= -0.574 K(o=-0.57,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.549 -10.829 6.060 1.00 0.00 N ATOM 2 CA ALA A 1 -13.793 -9.905 5.243 1.00 0.00 C ATOM 3 C ALA A 1 -12.449 -10.510 4.924 1.00 0.00 C ATOM 4 O ALA A 1 -11.895 -11.263 5.735 1.00 0.00 O ATOM 5 CB ALA A 1 -13.621 -8.583 5.963 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.979 -10.317 6.856 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.297 -11.268 5.486 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.915 -11.568 6.426 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.333 -9.717 4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.050 -7.899 5.335 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.600 -8.152 6.172 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.089 -8.746 6.900 1.00 0.00 H new ATOM 11 N LYS A 2 -11.934 -10.214 3.751 1.00 0.00 N ATOM 12 CA LYS A 2 -10.650 -10.719 3.328 1.00 0.00 C ATOM 13 C LYS A 2 -9.881 -9.667 2.542 1.00 0.00 C ATOM 14 O LYS A 2 -10.353 -9.158 1.513 1.00 0.00 O ATOM 15 CB LYS A 2 -10.801 -12.047 2.562 1.00 0.00 C ATOM 16 CG LYS A 2 -11.776 -12.034 1.385 1.00 0.00 C ATOM 17 CD LYS A 2 -11.959 -13.445 0.847 1.00 0.00 C ATOM 18 CE LYS A 2 -12.939 -13.515 -0.316 1.00 0.00 C ATOM 19 NZ LYS A 2 -12.462 -12.788 -1.507 1.00 0.00 N ATOM 0 H LYS A 2 -12.395 -9.616 3.065 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.056 -10.940 4.215 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.820 -12.344 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.122 -12.815 3.266 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.737 -11.629 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.400 -11.381 0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.993 -13.833 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.311 -14.092 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.112 -14.559 -0.578 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.898 -13.102 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.047 -13.045 -2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.531 -11.764 -1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.471 -13.042 -1.695 1.00 0.00 H new ATOM 33 N HIS A 3 -8.728 -9.317 3.052 1.00 0.00 N ATOM 34 CA HIS A 3 -7.896 -8.300 2.454 1.00 0.00 C ATOM 35 C HIS A 3 -7.005 -8.866 1.377 1.00 0.00 C ATOM 36 O HIS A 3 -6.516 -9.991 1.467 1.00 0.00 O ATOM 37 CB HIS A 3 -7.042 -7.573 3.501 1.00 0.00 C ATOM 38 CG HIS A 3 -7.822 -6.747 4.475 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.941 -7.044 5.813 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.495 -5.585 4.288 1.00 0.00 C ATOM 41 CE1 HIS A 3 -8.665 -6.083 6.392 1.00 0.00 C ATOM 42 NE2 HIS A 3 -9.030 -5.164 5.506 1.00 0.00 N ATOM 0 H HIS A 3 -8.336 -9.731 3.898 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.575 -7.579 1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.461 -8.312 4.054 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.330 -6.928 2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.600 -5.067 3.346 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.920 -6.057 7.441 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -9.585 -4.326 5.679 1.00 0.00 H new ATOM 50 N CYS A 4 -6.821 -8.096 0.371 1.00 0.00 N ATOM 51 CA CYS A 4 -5.980 -8.427 -0.725 1.00 0.00 C ATOM 52 C CYS A 4 -4.905 -7.389 -0.841 1.00 0.00 C ATOM 53 O CYS A 4 -5.191 -6.215 -1.101 1.00 0.00 O ATOM 54 CB CYS A 4 -6.800 -8.476 -1.997 1.00 0.00 C ATOM 55 SG CYS A 4 -8.088 -9.730 -1.990 1.00 0.00 S ATOM 0 H CYS A 4 -7.267 -7.183 0.281 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.524 -9.404 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.258 -7.500 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.133 -8.659 -2.840 1.00 0.00 H new ATOM 60 N GLY A 5 -3.698 -7.791 -0.586 1.00 0.00 N ATOM 61 CA GLY A 5 -2.595 -6.899 -0.693 1.00 0.00 C ATOM 62 C GLY A 5 -2.099 -6.847 -2.094 1.00 0.00 C ATOM 63 O GLY A 5 -1.686 -7.870 -2.650 1.00 0.00 O ATOM 0 H GLY A 5 -3.455 -8.740 -0.300 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.894 -5.902 -0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.793 -7.222 -0.029 1.00 0.00 H new ATOM 67 N LYS A 6 -2.185 -5.696 -2.682 1.00 0.00 N ATOM 68 CA LYS A 6 -1.708 -5.492 -4.006 1.00 0.00 C ATOM 69 C LYS A 6 -0.217 -5.434 -3.951 1.00 0.00 C ATOM 70 O LYS A 6 0.373 -4.600 -3.240 1.00 0.00 O ATOM 71 CB LYS A 6 -2.333 -4.244 -4.592 1.00 0.00 C ATOM 72 CG LYS A 6 -1.917 -3.868 -6.002 1.00 0.00 C ATOM 73 CD LYS A 6 -2.968 -2.953 -6.621 1.00 0.00 C ATOM 74 CE LYS A 6 -2.535 -2.381 -7.956 1.00 0.00 C ATOM 75 NZ LYS A 6 -1.631 -1.229 -7.796 1.00 0.00 N ATOM 0 H LYS A 6 -2.592 -4.867 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.993 -6.311 -4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.416 -4.368 -4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.100 -3.407 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.949 -3.367 -5.985 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.800 -4.766 -6.609 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.896 -3.510 -6.753 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.182 -2.135 -5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.035 -3.156 -8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.415 -2.075 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.373 -0.858 -8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.110 -0.485 -7.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.771 -1.529 -7.294 1.00 0.00 H new ATOM 89 N HIS A 7 0.367 -6.339 -4.652 1.00 0.00 N ATOM 90 CA HIS A 7 1.766 -6.585 -4.640 1.00 0.00 C ATOM 91 C HIS A 7 2.548 -5.387 -5.113 1.00 0.00 C ATOM 92 O HIS A 7 2.104 -4.638 -5.992 1.00 0.00 O ATOM 93 CB HIS A 7 2.086 -7.820 -5.480 1.00 0.00 C ATOM 94 CG HIS A 7 1.446 -9.098 -4.985 1.00 0.00 C ATOM 95 ND1 HIS A 7 0.263 -9.598 -5.477 1.00 0.00 N ATOM 96 CD2 HIS A 7 1.853 -9.980 -4.035 1.00 0.00 C ATOM 97 CE1 HIS A 7 -0.014 -10.735 -4.834 1.00 0.00 C ATOM 98 NE2 HIS A 7 0.925 -11.017 -3.945 1.00 0.00 N ATOM 0 H HIS A 7 -0.143 -6.959 -5.281 1.00 0.00 H new ATOM 0 HA HIS A 7 2.069 -6.774 -3.610 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.763 -7.640 -6.505 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.167 -7.956 -5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.752 -9.892 -3.444 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.888 -11.343 -5.015 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.962 -11.825 -3.323 1.00 0.00 H new ATOM 106 N SER A 8 3.668 -5.181 -4.492 1.00 0.00 N ATOM 107 CA SER A 8 4.535 -4.113 -4.835 1.00 0.00 C ATOM 108 C SER A 8 5.196 -4.392 -6.172 1.00 0.00 C ATOM 109 O SER A 8 5.462 -5.545 -6.526 1.00 0.00 O ATOM 110 CB SER A 8 5.584 -3.925 -3.740 1.00 0.00 C ATOM 111 OG SER A 8 6.534 -2.919 -4.080 1.00 0.00 O ATOM 0 H SER A 8 4.004 -5.761 -3.723 1.00 0.00 H new ATOM 0 HA SER A 8 3.958 -3.193 -4.923 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.090 -3.657 -2.806 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.101 -4.869 -3.567 1.00 0.00 H new ATOM 0 HG SER A 8 7.392 -3.122 -3.653 1.00 0.00 H new ATOM 117 N LYS A 9 5.457 -3.340 -6.894 1.00 0.00 N ATOM 118 CA LYS A 9 6.108 -3.417 -8.185 1.00 0.00 C ATOM 119 C LYS A 9 7.605 -3.446 -7.969 1.00 0.00 C ATOM 120 O LYS A 9 8.377 -3.698 -8.900 1.00 0.00 O ATOM 121 CB LYS A 9 5.768 -2.168 -8.994 1.00 0.00 C ATOM 122 CG LYS A 9 4.280 -1.902 -9.143 1.00 0.00 C ATOM 123 CD LYS A 9 3.999 -0.596 -9.889 1.00 0.00 C ATOM 124 CE LYS A 9 4.601 0.617 -9.178 1.00 0.00 C ATOM 125 NZ LYS A 9 4.239 1.887 -9.840 1.00 0.00 N ATOM 0 H LYS A 9 5.224 -2.390 -6.606 1.00 0.00 H new ATOM 0 HA LYS A 9 5.776 -4.310 -8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.233 -1.304 -8.519 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.209 -2.262 -9.986 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.816 -2.731 -9.677 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.819 -1.861 -8.156 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.405 -0.662 -10.898 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.922 -0.460 -9.987 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.258 0.637 -8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.686 0.519 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.668 2.682 -9.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.589 1.880 -10.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.205 1.995 -9.843 1.00 0.00 H new ATOM 139 N SER A 10 7.991 -3.182 -6.712 1.00 0.00 N ATOM 140 CA SER A 10 9.363 -3.015 -6.287 1.00 0.00 C ATOM 141 C SER A 10 9.910 -1.695 -6.827 1.00 0.00 C ATOM 142 O SER A 10 9.200 -0.977 -7.545 1.00 0.00 O ATOM 143 CB SER A 10 10.238 -4.210 -6.686 1.00 0.00 C ATOM 144 OG SER A 10 9.735 -5.417 -6.112 1.00 0.00 O ATOM 0 H SER A 10 7.324 -3.078 -5.948 1.00 0.00 H new ATOM 0 HA SER A 10 9.387 -2.979 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 10 10.265 -4.301 -7.772 1.00 0.00 H new ATOM 0 HB3 SER A 10 11.263 -4.043 -6.355 1.00 0.00 H new ATOM 0 HG SER A 10 9.396 -5.234 -5.211 1.00 0.00 H new ATOM 150 N TRP A 11 11.132 -1.354 -6.447 1.00 0.00 N ATOM 151 CA TRP A 11 11.793 -0.119 -6.875 1.00 0.00 C ATOM 152 C TRP A 11 11.119 1.122 -6.327 1.00 0.00 C ATOM 153 O TRP A 11 11.311 2.215 -6.851 1.00 0.00 O ATOM 154 CB TRP A 11 11.939 -0.044 -8.403 1.00 0.00 C ATOM 155 CG TRP A 11 12.954 -0.990 -8.940 1.00 0.00 C ATOM 156 CD1 TRP A 11 12.772 -2.299 -9.267 1.00 0.00 C ATOM 157 CD2 TRP A 11 14.323 -0.694 -9.210 1.00 0.00 C ATOM 158 NE1 TRP A 11 13.951 -2.836 -9.711 1.00 0.00 N ATOM 159 CE2 TRP A 11 14.918 -1.870 -9.691 1.00 0.00 C ATOM 160 CE3 TRP A 11 15.105 0.456 -9.089 1.00 0.00 C ATOM 161 CZ2 TRP A 11 16.260 -1.930 -10.051 1.00 0.00 C ATOM 162 CZ3 TRP A 11 16.434 0.397 -9.447 1.00 0.00 C ATOM 163 CH2 TRP A 11 16.999 -0.789 -9.923 1.00 0.00 C ATOM 0 H TRP A 11 11.703 -1.929 -5.827 1.00 0.00 H new ATOM 0 HA TRP A 11 12.796 -0.150 -6.449 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.974 -0.255 -8.865 1.00 0.00 H new ATOM 0 HB3 TRP A 11 12.213 0.972 -8.686 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.837 -2.834 -9.188 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.086 -3.802 -10.009 1.00 0.00 H new ATOM 0 HE3 TRP A 11 14.676 1.376 -8.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 16.701 -2.845 -10.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 17.048 1.281 -9.358 1.00 0.00 H new ATOM 0 HH2 TRP A 11 18.044 -0.804 -10.196 1.00 0.00 H new ATOM 174 N ASN A 12 10.354 0.964 -5.253 1.00 0.00 N ATOM 175 CA ASN A 12 9.738 2.109 -4.610 1.00 0.00 C ATOM 176 C ASN A 12 10.806 2.960 -3.966 1.00 0.00 C ATOM 177 O ASN A 12 11.709 2.422 -3.308 1.00 0.00 O ATOM 178 CB ASN A 12 8.571 1.741 -3.617 1.00 0.00 C ATOM 179 CG ASN A 12 8.873 0.733 -2.466 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.971 0.009 -2.033 1.00 0.00 O ATOM 181 ND2 ASN A 12 10.086 0.684 -1.954 1.00 0.00 N ATOM 0 H ASN A 12 10.150 0.065 -4.817 1.00 0.00 H new ATOM 0 HA ASN A 12 9.242 2.691 -5.387 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.215 2.666 -3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.748 1.337 -4.206 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.291 0.041 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.820 1.289 -2.323 1.00 0.00 H new ATOM 188 N GLY A 13 10.732 4.268 -4.198 1.00 0.00 N ATOM 189 CA GLY A 13 11.742 5.206 -3.710 1.00 0.00 C ATOM 190 C GLY A 13 11.984 5.065 -2.233 1.00 0.00 C ATOM 191 O GLY A 13 13.131 5.044 -1.778 1.00 0.00 O ATOM 0 H GLY A 13 9.977 4.706 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.677 5.042 -4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.424 6.225 -3.928 1.00 0.00 H new ATOM 195 N LYS A 14 10.920 5.005 -1.491 1.00 0.00 N ATOM 196 CA LYS A 14 10.973 4.725 -0.097 1.00 0.00 C ATOM 197 C LYS A 14 9.698 4.039 0.282 1.00 0.00 C ATOM 198 O LYS A 14 8.620 4.426 -0.173 1.00 0.00 O ATOM 199 CB LYS A 14 11.147 5.997 0.731 1.00 0.00 C ATOM 200 CG LYS A 14 11.240 5.748 2.228 1.00 0.00 C ATOM 201 CD LYS A 14 11.401 7.037 3.006 1.00 0.00 C ATOM 202 CE LYS A 14 11.515 6.768 4.496 1.00 0.00 C ATOM 203 NZ LYS A 14 11.626 8.012 5.271 1.00 0.00 N ATOM 0 H LYS A 14 9.976 5.153 -1.848 1.00 0.00 H new ATOM 0 HA LYS A 14 11.835 4.090 0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.049 6.513 0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.308 6.664 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.343 5.230 2.566 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.085 5.091 2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.290 7.565 2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.548 7.689 2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.642 6.208 4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.387 6.143 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.702 7.785 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.473 8.535 4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.782 8.598 5.110 1.00 0.00 H new ATOM 217 N CYS A 15 9.805 3.019 1.049 1.00 0.00 N ATOM 218 CA CYS A 15 8.658 2.351 1.548 1.00 0.00 C ATOM 219 C CYS A 15 8.141 3.102 2.763 1.00 0.00 C ATOM 220 O CYS A 15 8.599 2.891 3.899 1.00 0.00 O ATOM 221 CB CYS A 15 8.976 0.910 1.897 1.00 0.00 C ATOM 222 SG CYS A 15 7.558 -0.031 2.517 1.00 0.00 S ATOM 0 H CYS A 15 10.694 2.620 1.351 1.00 0.00 H new ATOM 0 HA CYS A 15 7.887 2.334 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.370 0.411 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.765 0.895 2.649 1.00 0.00 H new ATOM 227 N PHE A 16 7.275 4.054 2.503 1.00 0.00 N ATOM 228 CA PHE A 16 6.666 4.841 3.545 1.00 0.00 C ATOM 229 C PHE A 16 5.577 4.051 4.210 1.00 0.00 C ATOM 230 O PHE A 16 4.944 3.209 3.577 1.00 0.00 O ATOM 231 CB PHE A 16 6.042 6.120 2.985 1.00 0.00 C ATOM 232 CG PHE A 16 6.992 7.139 2.436 1.00 0.00 C ATOM 233 CD1 PHE A 16 7.477 8.144 3.248 1.00 0.00 C ATOM 234 CD2 PHE A 16 7.369 7.119 1.105 1.00 0.00 C ATOM 235 CE1 PHE A 16 8.318 9.110 2.749 1.00 0.00 C ATOM 236 CE2 PHE A 16 8.215 8.079 0.602 1.00 0.00 C ATOM 237 CZ PHE A 16 8.688 9.078 1.427 1.00 0.00 C ATOM 0 H PHE A 16 6.974 4.303 1.561 1.00 0.00 H new ATOM 0 HA PHE A 16 7.449 5.101 4.257 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.345 5.842 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.457 6.589 3.776 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.192 8.172 4.289 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.995 6.342 0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.687 9.893 3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.509 8.051 -0.437 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.350 9.835 1.033 1.00 0.00 H new ATOM 247 N HIS A 17 5.348 4.317 5.459 1.00 0.00 N ATOM 248 CA HIS A 17 4.278 3.678 6.152 1.00 0.00 C ATOM 249 C HIS A 17 3.022 4.532 6.002 1.00 0.00 C ATOM 250 O HIS A 17 2.177 4.242 5.170 1.00 0.00 O ATOM 251 CB HIS A 17 4.634 3.430 7.638 1.00 0.00 C ATOM 252 CG HIS A 17 3.585 2.666 8.422 1.00 0.00 C ATOM 253 ND1 HIS A 17 3.632 1.306 8.660 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.456 3.109 9.039 1.00 0.00 C ATOM 255 CE1 HIS A 17 2.560 0.975 9.389 1.00 0.00 C ATOM 256 NE2 HIS A 17 1.811 2.036 9.647 1.00 0.00 N ATOM 0 H HIS A 17 5.891 4.975 6.019 1.00 0.00 H new ATOM 0 HA HIS A 17 4.096 2.696 5.717 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.575 2.881 7.685 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.801 4.392 8.123 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.114 4.133 9.054 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.335 -0.027 9.723 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.942 2.062 10.180 1.00 0.00 H new ATOM 264 N LYS A 18 2.972 5.649 6.716 1.00 0.00 N ATOM 265 CA LYS A 18 1.779 6.481 6.746 1.00 0.00 C ATOM 266 C LYS A 18 1.557 7.214 5.420 1.00 0.00 C ATOM 267 O LYS A 18 0.429 7.279 4.922 1.00 0.00 O ATOM 268 CB LYS A 18 1.830 7.471 7.917 1.00 0.00 C ATOM 269 CG LYS A 18 0.565 8.298 8.076 1.00 0.00 C ATOM 270 CD LYS A 18 0.649 9.246 9.253 1.00 0.00 C ATOM 271 CE LYS A 18 -0.642 10.047 9.427 1.00 0.00 C ATOM 272 NZ LYS A 18 -1.819 9.187 9.719 1.00 0.00 N ATOM 0 H LYS A 18 3.745 5.999 7.282 1.00 0.00 H new ATOM 0 HA LYS A 18 0.927 5.817 6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.011 6.919 8.840 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.677 8.143 7.776 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.388 8.868 7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.288 7.633 8.207 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.852 8.680 10.162 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.485 9.930 9.110 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.512 10.765 10.237 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.833 10.621 8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.507 9.721 10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.263 8.892 8.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.512 8.346 10.248 1.00 0.00 H new ATOM 286 N LYS A 19 2.627 7.730 4.836 1.00 0.00 N ATOM 287 CA LYS A 19 2.515 8.475 3.578 1.00 0.00 C ATOM 288 C LYS A 19 1.994 7.583 2.450 1.00 0.00 C ATOM 289 O LYS A 19 1.080 7.974 1.715 1.00 0.00 O ATOM 290 CB LYS A 19 3.849 9.107 3.176 1.00 0.00 C ATOM 291 CG LYS A 19 4.393 10.142 4.155 1.00 0.00 C ATOM 292 CD LYS A 19 3.543 11.412 4.232 1.00 0.00 C ATOM 293 CE LYS A 19 3.518 12.173 2.906 1.00 0.00 C ATOM 294 NZ LYS A 19 2.823 13.473 3.030 1.00 0.00 N ATOM 0 H LYS A 19 3.576 7.652 5.203 1.00 0.00 H new ATOM 0 HA LYS A 19 1.796 9.277 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.589 8.315 3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.731 9.579 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.456 9.695 5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.408 10.410 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.524 11.148 4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.935 12.062 5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.539 12.338 2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.022 11.567 2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.827 13.958 2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.841 13.314 3.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.311 14.062 3.734 1.00 0.00 H new ATOM 308 N CYS A 20 2.534 6.371 2.357 1.00 0.00 N ATOM 309 CA CYS A 20 2.127 5.433 1.309 1.00 0.00 C ATOM 310 C CYS A 20 0.732 4.903 1.622 1.00 0.00 C ATOM 311 O CYS A 20 -0.080 4.675 0.721 1.00 0.00 O ATOM 312 CB CYS A 20 3.144 4.277 1.161 1.00 0.00 C ATOM 313 SG CYS A 20 2.824 3.141 -0.239 1.00 0.00 S ATOM 0 H CYS A 20 3.250 6.014 2.989 1.00 0.00 H new ATOM 0 HA CYS A 20 2.103 5.958 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.141 4.702 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.151 3.698 2.085 1.00 0.00 H new ATOM 318 N ASN A 21 0.446 4.757 2.915 1.00 0.00 N ATOM 319 CA ASN A 21 -0.866 4.335 3.391 1.00 0.00 C ATOM 320 C ASN A 21 -1.934 5.298 2.906 1.00 0.00 C ATOM 321 O ASN A 21 -2.903 4.891 2.263 1.00 0.00 O ATOM 322 CB ASN A 21 -0.873 4.261 4.925 1.00 0.00 C ATOM 323 CG ASN A 21 -2.219 3.910 5.514 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.552 2.745 5.659 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.979 4.900 5.891 1.00 0.00 N ATOM 0 H ASN A 21 1.120 4.929 3.661 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.083 3.344 2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.142 3.519 5.247 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.551 5.222 5.327 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.884 4.713 6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.669 5.862 5.754 1.00 0.00 H new ATOM 332 N HIS A 22 -1.727 6.581 3.174 1.00 0.00 N ATOM 333 CA HIS A 22 -2.670 7.611 2.767 1.00 0.00 C ATOM 334 C HIS A 22 -2.698 7.789 1.267 1.00 0.00 C ATOM 335 O HIS A 22 -3.751 8.107 0.699 1.00 0.00 O ATOM 336 CB HIS A 22 -2.417 8.941 3.478 1.00 0.00 C ATOM 337 CG HIS A 22 -2.832 8.942 4.919 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.963 9.571 5.389 1.00 0.00 N ATOM 339 CD2 HIS A 22 -2.253 8.366 5.994 1.00 0.00 C ATOM 340 CE1 HIS A 22 -4.039 9.358 6.704 1.00 0.00 C ATOM 341 NE2 HIS A 22 -3.019 8.626 7.124 1.00 0.00 N ATOM 0 H HIS A 22 -0.910 6.933 3.674 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.657 7.264 3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.356 9.181 3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.954 9.731 2.954 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.627 10.106 4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.338 7.793 5.978 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.827 9.733 7.340 1.00 0.00 H new ATOM 349 N TRP A 23 -1.551 7.565 0.624 1.00 0.00 N ATOM 350 CA TRP A 23 -1.458 7.616 -0.825 1.00 0.00 C ATOM 351 C TRP A 23 -2.386 6.573 -1.418 1.00 0.00 C ATOM 352 O TRP A 23 -3.337 6.914 -2.100 1.00 0.00 O ATOM 353 CB TRP A 23 -0.010 7.381 -1.297 1.00 0.00 C ATOM 354 CG TRP A 23 0.153 7.343 -2.794 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.186 6.229 -3.586 1.00 0.00 C ATOM 356 CD2 TRP A 23 0.300 8.461 -3.677 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.348 6.591 -4.902 1.00 0.00 N ATOM 358 CE2 TRP A 23 0.418 7.950 -4.985 1.00 0.00 C ATOM 359 CE3 TRP A 23 0.341 9.842 -3.491 1.00 0.00 C ATOM 360 CZ2 TRP A 23 0.576 8.771 -6.093 1.00 0.00 C ATOM 361 CZ3 TRP A 23 0.497 10.656 -4.594 1.00 0.00 C ATOM 362 CH2 TRP A 23 0.612 10.116 -5.877 1.00 0.00 C ATOM 0 H TRP A 23 -0.672 7.346 1.093 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.757 8.608 -1.165 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.624 8.170 -0.894 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.348 6.440 -0.880 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.098 5.213 -3.230 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.406 5.946 -5.690 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.252 10.267 -2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.667 8.360 -7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.531 11.728 -4.463 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.733 10.781 -6.719 1.00 0.00 H new ATOM 373 N CYS A 24 -2.147 5.315 -1.089 1.00 0.00 N ATOM 374 CA CYS A 24 -2.959 4.214 -1.589 1.00 0.00 C ATOM 375 C CYS A 24 -4.419 4.354 -1.213 1.00 0.00 C ATOM 376 O CYS A 24 -5.304 4.147 -2.056 1.00 0.00 O ATOM 377 CB CYS A 24 -2.419 2.877 -1.107 1.00 0.00 C ATOM 378 SG CYS A 24 -0.943 2.318 -1.984 1.00 0.00 S ATOM 0 H CYS A 24 -1.389 5.027 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.897 4.251 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.190 2.952 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.199 2.123 -1.213 1.00 0.00 H new ATOM 383 N MET A 25 -4.671 4.761 0.026 1.00 0.00 N ATOM 384 CA MET A 25 -6.024 4.889 0.558 1.00 0.00 C ATOM 385 C MET A 25 -6.860 5.900 -0.225 1.00 0.00 C ATOM 386 O MET A 25 -8.069 5.755 -0.329 1.00 0.00 O ATOM 387 CB MET A 25 -5.989 5.234 2.057 1.00 0.00 C ATOM 388 CG MET A 25 -7.356 5.312 2.724 1.00 0.00 C ATOM 389 SD MET A 25 -7.262 5.498 4.514 1.00 0.00 S ATOM 390 CE MET A 25 -6.369 7.041 4.662 1.00 0.00 C ATOM 0 H MET A 25 -3.941 5.012 0.692 1.00 0.00 H new ATOM 0 HA MET A 25 -6.512 3.921 0.440 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.390 4.485 2.574 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.483 6.191 2.184 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.910 6.153 2.306 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.920 4.410 2.488 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.773 7.617 5.495 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.314 6.835 4.841 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.475 7.613 3.740 1.00 0.00 H new ATOM 400 N GLU A 26 -6.215 6.881 -0.808 1.00 0.00 N ATOM 401 CA GLU A 26 -6.926 7.882 -1.565 1.00 0.00 C ATOM 402 C GLU A 26 -6.781 7.662 -3.074 1.00 0.00 C ATOM 403 O GLU A 26 -7.768 7.705 -3.812 1.00 0.00 O ATOM 404 CB GLU A 26 -6.450 9.273 -1.171 1.00 0.00 C ATOM 405 CG GLU A 26 -7.142 10.406 -1.902 1.00 0.00 C ATOM 406 CD GLU A 26 -6.660 11.739 -1.441 1.00 0.00 C ATOM 407 OE1 GLU A 26 -7.321 12.363 -0.594 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.590 12.181 -1.897 1.00 0.00 O ATOM 0 H GLU A 26 -5.203 7.008 -0.773 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.986 7.792 -1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.600 9.404 -0.099 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.378 9.341 -1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.968 10.307 -2.973 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.218 10.335 -1.746 1.00 0.00 H new ATOM 415 N LYS A 27 -5.567 7.390 -3.513 1.00 0.00 N ATOM 416 CA LYS A 27 -5.258 7.265 -4.930 1.00 0.00 C ATOM 417 C LYS A 27 -5.914 6.030 -5.538 1.00 0.00 C ATOM 418 O LYS A 27 -6.531 6.109 -6.602 1.00 0.00 O ATOM 419 CB LYS A 27 -3.738 7.233 -5.142 1.00 0.00 C ATOM 420 CG LYS A 27 -3.278 7.374 -6.593 1.00 0.00 C ATOM 421 CD LYS A 27 -3.621 8.749 -7.193 1.00 0.00 C ATOM 422 CE LYS A 27 -2.966 9.895 -6.417 1.00 0.00 C ATOM 423 NZ LYS A 27 -3.230 11.214 -7.027 1.00 0.00 N ATOM 0 H LYS A 27 -4.765 7.249 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.665 8.137 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.289 8.035 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.352 6.294 -4.745 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.201 7.218 -6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.743 6.593 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.294 8.782 -8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.703 8.884 -7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.335 9.892 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.890 9.729 -6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.766 11.956 -6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.855 11.229 -7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.255 11.387 -7.049 1.00 0.00 H new ATOM 437 N GLU A 28 -5.820 4.906 -4.854 1.00 0.00 N ATOM 438 CA GLU A 28 -6.400 3.670 -5.367 1.00 0.00 C ATOM 439 C GLU A 28 -7.551 3.212 -4.485 1.00 0.00 C ATOM 440 O GLU A 28 -8.184 2.183 -4.748 1.00 0.00 O ATOM 441 CB GLU A 28 -5.343 2.581 -5.455 1.00 0.00 C ATOM 442 CG GLU A 28 -4.247 2.830 -6.476 1.00 0.00 C ATOM 443 CD GLU A 28 -3.175 1.760 -6.449 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.466 0.574 -6.758 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.013 2.084 -6.147 1.00 0.00 O ATOM 0 H GLU A 28 -5.354 4.818 -3.951 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.785 3.865 -6.368 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.884 2.461 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.834 1.638 -5.694 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.686 2.874 -7.472 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.791 3.801 -6.285 1.00 0.00 H new ATOM 452 N ASP A 29 -7.821 4.004 -3.453 1.00 0.00 N ATOM 453 CA ASP A 29 -8.870 3.734 -2.465 1.00 0.00 C ATOM 454 C ASP A 29 -8.620 2.449 -1.707 1.00 0.00 C ATOM 455 O ASP A 29 -9.505 1.601 -1.572 1.00 0.00 O ATOM 456 CB ASP A 29 -10.293 3.765 -3.057 1.00 0.00 C ATOM 457 CG ASP A 29 -10.720 5.143 -3.483 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.125 5.950 -2.616 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.679 5.447 -4.696 1.00 0.00 O ATOM 0 H ASP A 29 -7.310 4.868 -3.273 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.816 4.558 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.339 3.094 -3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.997 3.384 -2.317 1.00 0.00 H new ATOM 464 N ALA A 30 -7.411 2.303 -1.222 1.00 0.00 N ATOM 465 CA ALA A 30 -7.042 1.160 -0.408 1.00 0.00 C ATOM 466 C ALA A 30 -7.550 1.360 0.992 1.00 0.00 C ATOM 467 O ALA A 30 -7.925 2.476 1.367 1.00 0.00 O ATOM 468 CB ALA A 30 -5.530 0.985 -0.380 1.00 0.00 C ATOM 0 H ALA A 30 -6.654 2.969 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.488 0.264 -0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.275 0.123 0.236 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.163 0.828 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.068 1.879 0.039 1.00 0.00 H new ATOM 474 N LYS A 31 -7.572 0.312 1.759 1.00 0.00 N ATOM 475 CA LYS A 31 -7.977 0.420 3.131 1.00 0.00 C ATOM 476 C LYS A 31 -6.782 0.821 3.967 1.00 0.00 C ATOM 477 O LYS A 31 -6.866 1.713 4.813 1.00 0.00 O ATOM 478 CB LYS A 31 -8.602 -0.881 3.633 1.00 0.00 C ATOM 479 CG LYS A 31 -9.910 -1.230 2.940 1.00 0.00 C ATOM 480 CD LYS A 31 -10.520 -2.493 3.517 1.00 0.00 C ATOM 481 CE LYS A 31 -11.896 -2.776 2.933 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.856 -1.690 3.208 1.00 0.00 N ATOM 0 H LYS A 31 -7.315 -0.628 1.460 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.746 1.187 3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.893 -1.696 3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.778 -0.801 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.612 -0.403 3.046 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.734 -1.363 1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.861 -3.338 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.598 -2.397 4.600 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.809 -2.917 1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.279 -3.709 3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.825 -2.036 3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.752 -1.376 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.669 -0.891 2.568 1.00 0.00 H new ATOM 496 N TYR A 32 -5.656 0.193 3.695 1.00 0.00 N ATOM 497 CA TYR A 32 -4.426 0.507 4.377 1.00 0.00 C ATOM 498 C TYR A 32 -3.225 0.063 3.566 1.00 0.00 C ATOM 499 O TYR A 32 -3.308 -0.890 2.783 1.00 0.00 O ATOM 500 CB TYR A 32 -4.383 -0.078 5.820 1.00 0.00 C ATOM 501 CG TYR A 32 -4.609 -1.578 5.946 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.550 -2.475 5.874 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.881 -2.091 6.161 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.755 -3.830 6.011 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.092 -3.444 6.295 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.026 -4.311 6.218 1.00 0.00 C ATOM 507 OH TYR A 32 -5.229 -5.659 6.366 1.00 0.00 O ATOM 0 H TYR A 32 -5.572 -0.546 2.997 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.385 1.592 4.477 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.413 0.160 6.257 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.137 0.433 6.419 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.550 -2.103 5.708 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.721 -1.415 6.224 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.920 -4.513 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.089 -3.824 6.460 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.175 -5.866 6.217 1.00 0.00 H new ATOM 517 N GLY A 33 -2.151 0.789 3.712 1.00 0.00 N ATOM 518 CA GLY A 33 -0.902 0.457 3.088 1.00 0.00 C ATOM 519 C GLY A 33 0.084 0.077 4.152 1.00 0.00 C ATOM 520 O GLY A 33 0.097 0.680 5.227 1.00 0.00 O ATOM 0 H GLY A 33 -2.119 1.639 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.037 -0.367 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.530 1.306 2.514 1.00 0.00 H new ATOM 524 N SER A 34 0.853 -0.936 3.916 1.00 0.00 N ATOM 525 CA SER A 34 1.790 -1.414 4.896 1.00 0.00 C ATOM 526 C SER A 34 3.153 -1.652 4.261 1.00 0.00 C ATOM 527 O SER A 34 3.248 -1.925 3.059 1.00 0.00 O ATOM 528 CB SER A 34 1.239 -2.694 5.510 1.00 0.00 C ATOM 529 OG SER A 34 -0.081 -2.462 5.997 1.00 0.00 O ATOM 0 H SER A 34 0.854 -1.459 3.041 1.00 0.00 H new ATOM 0 HA SER A 34 1.923 -0.667 5.678 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.228 -3.491 4.766 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.884 -3.026 6.323 1.00 0.00 H new ATOM 0 HG SER A 34 -0.434 -3.287 6.390 1.00 0.00 H new ATOM 535 N CYS A 35 4.190 -1.540 5.049 1.00 0.00 N ATOM 536 CA CYS A 35 5.526 -1.718 4.556 1.00 0.00 C ATOM 537 C CYS A 35 5.957 -3.131 4.834 1.00 0.00 C ATOM 538 O CYS A 35 6.093 -3.545 5.999 1.00 0.00 O ATOM 539 CB CYS A 35 6.485 -0.731 5.218 1.00 0.00 C ATOM 540 SG CYS A 35 8.095 -0.581 4.386 1.00 0.00 S ATOM 0 H CYS A 35 4.131 -1.324 6.044 1.00 0.00 H new ATOM 0 HA CYS A 35 5.544 -1.529 3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.013 0.251 5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.650 -1.039 6.250 1.00 0.00 H new ATOM 545 N SER A 36 6.140 -3.874 3.795 1.00 0.00 N ATOM 546 CA SER A 36 6.518 -5.227 3.904 1.00 0.00 C ATOM 547 C SER A 36 7.862 -5.438 3.236 1.00 0.00 C ATOM 548 O SER A 36 7.977 -5.330 2.018 1.00 0.00 O ATOM 549 CB SER A 36 5.474 -6.103 3.236 1.00 0.00 C ATOM 550 OG SER A 36 4.162 -5.848 3.725 1.00 0.00 O ATOM 0 H SER A 36 6.027 -3.546 2.836 1.00 0.00 H new ATOM 0 HA SER A 36 6.594 -5.495 4.958 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.497 -5.935 2.159 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.723 -7.151 3.401 1.00 0.00 H new ATOM 0 HG SER A 36 3.523 -6.432 3.267 1.00 0.00 H new ATOM 556 N HIS A 37 8.884 -5.648 4.049 1.00 0.00 N ATOM 557 CA HIS A 37 10.236 -6.012 3.598 1.00 0.00 C ATOM 558 C HIS A 37 10.905 -4.877 2.795 1.00 0.00 C ATOM 559 O HIS A 37 11.910 -5.101 2.108 1.00 0.00 O ATOM 560 CB HIS A 37 10.209 -7.333 2.762 1.00 0.00 C ATOM 561 CG HIS A 37 9.567 -8.521 3.461 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.260 -9.458 4.195 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.261 -8.906 3.512 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.385 -10.360 4.659 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.148 -10.068 4.275 1.00 0.00 N ATOM 0 H HIS A 37 8.805 -5.571 5.063 1.00 0.00 H new ATOM 0 HA HIS A 37 10.837 -6.177 4.492 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.674 -7.146 1.831 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.232 -7.597 2.494 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.440 -8.391 3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.651 -11.213 5.266 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.295 -10.584 4.492 1.00 0.00 H new ATOM 573 N GLY A 38 10.391 -3.662 2.928 1.00 0.00 N ATOM 574 CA GLY A 38 10.935 -2.545 2.175 1.00 0.00 C ATOM 575 C GLY A 38 10.101 -2.214 0.955 1.00 0.00 C ATOM 576 O GLY A 38 10.480 -1.365 0.130 1.00 0.00 O ATOM 0 H GLY A 38 9.610 -3.428 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.994 -1.669 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.953 -2.781 1.864 1.00 0.00 H new ATOM 580 N ASP A 39 8.987 -2.882 0.832 1.00 0.00 N ATOM 581 CA ASP A 39 8.049 -2.673 -0.261 1.00 0.00 C ATOM 582 C ASP A 39 6.698 -2.308 0.288 1.00 0.00 C ATOM 583 O ASP A 39 6.232 -2.918 1.253 1.00 0.00 O ATOM 584 CB ASP A 39 7.901 -3.930 -1.099 1.00 0.00 C ATOM 585 CG ASP A 39 9.031 -4.191 -2.054 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.126 -4.647 -1.631 1.00 0.00 O ATOM 587 OD2 ASP A 39 8.834 -4.010 -3.257 1.00 0.00 O ATOM 0 H ASP A 39 8.692 -3.600 1.493 1.00 0.00 H new ATOM 0 HA ASP A 39 8.438 -1.868 -0.884 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.805 -4.785 -0.430 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.973 -3.863 -1.667 1.00 0.00 H new ATOM 592 N CYS A 40 6.067 -1.332 -0.301 1.00 0.00 N ATOM 593 CA CYS A 40 4.764 -0.901 0.160 1.00 0.00 C ATOM 594 C CYS A 40 3.665 -1.739 -0.491 1.00 0.00 C ATOM 595 O CYS A 40 3.555 -1.811 -1.727 1.00 0.00 O ATOM 596 CB CYS A 40 4.548 0.602 -0.105 1.00 0.00 C ATOM 597 SG CYS A 40 2.976 1.278 0.567 1.00 0.00 S ATOM 0 H CYS A 40 6.428 -0.815 -1.103 1.00 0.00 H new ATOM 0 HA CYS A 40 4.716 -1.053 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.381 1.157 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.572 0.775 -1.181 1.00 0.00 H new ATOM 602 N TYR A 41 2.895 -2.401 0.340 1.00 0.00 N ATOM 603 CA TYR A 41 1.781 -3.217 -0.086 1.00 0.00 C ATOM 604 C TYR A 41 0.498 -2.587 0.389 1.00 0.00 C ATOM 605 O TYR A 41 0.333 -2.318 1.583 1.00 0.00 O ATOM 606 CB TYR A 41 1.894 -4.645 0.464 1.00 0.00 C ATOM 607 CG TYR A 41 2.951 -5.504 -0.198 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.585 -6.504 -1.082 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.304 -5.324 0.055 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.531 -7.296 -1.688 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.246 -6.113 -0.550 1.00 0.00 C ATOM 612 CZ TYR A 41 4.857 -7.094 -1.416 1.00 0.00 C ATOM 613 OH TYR A 41 5.794 -7.871 -2.020 1.00 0.00 O ATOM 0 H TYR A 41 3.027 -2.388 1.351 1.00 0.00 H new ATOM 0 HA TYR A 41 1.789 -3.276 -1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.107 -4.591 1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.927 -5.137 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.539 -6.665 -1.299 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.619 -4.550 0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.230 -8.073 -2.375 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.295 -5.959 -0.342 1.00 0.00 H new ATOM 0 HH TYR A 41 6.687 -7.599 -1.721 1.00 0.00 H new ATOM 623 N CYS A 42 -0.385 -2.330 -0.518 1.00 0.00 N ATOM 624 CA CYS A 42 -1.631 -1.701 -0.198 1.00 0.00 C ATOM 625 C CYS A 42 -2.767 -2.705 -0.262 1.00 0.00 C ATOM 626 O CYS A 42 -2.907 -3.444 -1.237 1.00 0.00 O ATOM 627 CB CYS A 42 -1.825 -0.497 -1.103 1.00 0.00 C ATOM 628 SG CYS A 42 -0.407 0.662 -0.964 1.00 0.00 S ATOM 0 H CYS A 42 -0.266 -2.550 -1.507 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.624 -1.334 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.930 -0.827 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.748 0.018 -0.837 1.00 0.00 H new ATOM 633 N TYR A 43 -3.540 -2.756 0.796 1.00 0.00 N ATOM 634 CA TYR A 43 -4.569 -3.756 0.965 1.00 0.00 C ATOM 635 C TYR A 43 -5.956 -3.234 0.636 1.00 0.00 C ATOM 636 O TYR A 43 -6.372 -2.158 1.107 1.00 0.00 O ATOM 637 CB TYR A 43 -4.520 -4.331 2.394 1.00 0.00 C ATOM 638 CG TYR A 43 -3.249 -5.119 2.691 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.256 -6.503 2.700 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.040 -4.473 2.934 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.104 -7.219 2.939 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.886 -5.185 3.179 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.922 -6.555 3.178 1.00 0.00 C ATOM 644 OH TYR A 43 0.227 -7.271 3.399 1.00 0.00 O ATOM 0 H TYR A 43 -3.472 -2.098 1.572 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.365 -4.554 0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.606 -3.513 3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.383 -4.979 2.546 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.180 -7.030 2.517 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.006 -3.394 2.930 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.128 -8.299 2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.042 -4.666 3.371 1.00 0.00 H new ATOM 0 HH TYR A 43 0.973 -6.654 3.550 1.00 0.00 H new ATOM 654 N TYR A 44 -6.647 -3.996 -0.175 1.00 0.00 N ATOM 655 CA TYR A 44 -8.007 -3.717 -0.603 1.00 0.00 C ATOM 656 C TYR A 44 -8.849 -4.906 -0.193 1.00 0.00 C ATOM 657 O TYR A 44 -8.311 -5.884 0.315 1.00 0.00 O ATOM 658 CB TYR A 44 -8.059 -3.582 -2.140 1.00 0.00 C ATOM 659 CG TYR A 44 -7.067 -2.595 -2.701 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.399 -1.270 -2.882 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.781 -2.995 -3.025 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.472 -0.374 -3.364 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.863 -2.107 -3.508 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.205 -0.805 -3.671 1.00 0.00 C ATOM 665 OH TYR A 44 -4.283 0.079 -4.129 1.00 0.00 O ATOM 0 H TYR A 44 -6.271 -4.857 -0.572 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.367 -2.791 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.877 -4.559 -2.587 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.064 -3.279 -2.434 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.396 -0.931 -2.643 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.499 -4.029 -2.893 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.740 0.663 -3.500 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.867 -2.441 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.118 -0.084 -5.081 1.00 0.00 H new ATOM 675 N HIS A 45 -10.129 -4.838 -0.376 1.00 0.00 N ATOM 676 CA HIS A 45 -10.973 -5.971 -0.095 1.00 0.00 C ATOM 677 C HIS A 45 -11.428 -6.595 -1.401 1.00 0.00 C ATOM 678 O HIS A 45 -11.916 -5.891 -2.288 1.00 0.00 O ATOM 679 CB HIS A 45 -12.208 -5.548 0.709 1.00 0.00 C ATOM 680 CG HIS A 45 -13.035 -6.703 1.187 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.003 -7.345 0.432 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.990 -7.350 2.360 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.499 -8.349 1.159 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.915 -8.396 2.349 1.00 0.00 N ATOM 0 H HIS A 45 -10.620 -4.012 -0.719 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.400 -6.689 0.491 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.888 -4.960 1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.828 -4.898 0.092 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -14.287 -7.094 -0.515 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.339 -7.101 3.185 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.269 -9.029 0.825 1.00 0.00 H new ATOM 692 N CYS A 46 -11.247 -7.878 -1.536 1.00 0.00 N ATOM 693 CA CYS A 46 -11.764 -8.580 -2.684 1.00 0.00 C ATOM 694 C CYS A 46 -13.118 -9.156 -2.334 1.00 0.00 C ATOM 695 O CYS A 46 -13.157 -10.214 -1.673 1.00 0.00 O ATOM 696 CB CYS A 46 -10.855 -9.710 -3.109 1.00 0.00 C ATOM 697 SG CYS A 46 -9.189 -9.212 -3.589 1.00 0.00 S ATOM 698 OXT CYS A 46 -14.165 -8.572 -2.714 1.00 0.00 O ATOM 0 H CYS A 46 -10.746 -8.462 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.836 -7.871 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.782 -10.425 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -11.317 -10.232 -3.947 1.00 0.00 H new TER 703 CYS A 46