USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 278 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 43 CYS SG : rot 104:sc= 3.72 USER MOD Set 1.2: A 46 CYS SG : rot 28:sc= 1.57 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.02 K(o=10,f=0.2!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.28 K(o=10,f=7.7) USER MOD Set 1.5: A 56 CYS SG : rot 133:sc= 1.83 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.86 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.735 K(o=3.3,f=1.9) USER MOD Set 2.3: A 27 CYS SG : rot 89:sc= 1.07 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.88 K(o=3.3,f=2.5) USER MOD Set 2.5: A 37 CYS SG : rot 104:sc= 0.495 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0102 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.478 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.284 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00686 USER MOD Single : A 36 GLN : amide:sc= 0.729 K(o=0.73,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= 1.93 (180deg=1.78) USER MOD Single : A 48 GLN : amide:sc= 0.906 K(o=0.91,f=-0.073) USER MOD Single : A 53 SER OG : rot 32:sc= 0.0334 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.093 -0.022 -6.299 1.00 0.00 N ATOM 2 CA GLN A 22 -5.984 -0.925 -5.898 1.00 0.00 C ATOM 3 C GLN A 22 -6.227 -1.425 -4.476 1.00 0.00 C ATOM 4 O GLN A 22 -6.366 -0.611 -3.569 1.00 0.00 O ATOM 5 CB GLN A 22 -4.606 -0.233 -5.979 1.00 0.00 C ATOM 6 CG GLN A 22 -4.152 0.071 -7.417 1.00 0.00 C ATOM 7 CD GLN A 22 -2.745 0.670 -7.457 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.394 1.571 -6.709 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.876 0.199 -8.324 1.00 0.00 N ATOM 0 HA GLN A 22 -5.969 -1.761 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.643 0.699 -5.414 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.861 -0.868 -5.499 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.173 -0.846 -8.006 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.855 0.763 -7.881 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.145 -0.553 -8.959 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.933 0.585 -8.362 1.00 0.00 H new ATOM 20 N THR A 23 -6.309 -2.743 -4.268 1.00 0.00 N ATOM 21 CA THR A 23 -6.677 -3.376 -2.982 1.00 0.00 C ATOM 22 C THR A 23 -5.872 -2.849 -1.786 1.00 0.00 C ATOM 23 O THR A 23 -4.652 -2.712 -1.871 1.00 0.00 O ATOM 24 CB THR A 23 -6.529 -4.904 -3.081 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.174 -5.354 -4.255 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.175 -5.647 -1.911 1.00 0.00 C ATOM 0 H THR A 23 -6.118 -3.423 -5.004 1.00 0.00 H new ATOM 0 HA THR A 23 -7.718 -3.110 -2.797 1.00 0.00 H new ATOM 0 HB THR A 23 -5.459 -5.111 -3.080 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.082 -6.327 -4.326 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.036 -6.720 -2.040 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.710 -5.331 -0.978 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.241 -5.420 -1.880 1.00 0.00 H new ATOM 34 N CYS A 24 -6.556 -2.564 -0.675 1.00 0.00 N ATOM 35 CA CYS A 24 -5.987 -2.018 0.561 1.00 0.00 C ATOM 36 C CYS A 24 -4.857 -2.872 1.175 1.00 0.00 C ATOM 37 O CYS A 24 -4.883 -4.104 1.107 1.00 0.00 O ATOM 38 CB CYS A 24 -7.138 -1.890 1.561 1.00 0.00 C ATOM 39 SG CYS A 24 -6.642 -0.833 2.945 1.00 0.00 S ATOM 0 H CYS A 24 -7.563 -2.713 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.523 -1.061 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.014 -1.470 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.422 -2.876 1.929 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.943 0.167 2.498 1.00 0.00 H new ATOM 44 N TYR A 25 -3.922 -2.218 1.874 1.00 0.00 N ATOM 45 CA TYR A 25 -2.953 -2.874 2.765 1.00 0.00 C ATOM 46 C TYR A 25 -3.577 -3.522 4.022 1.00 0.00 C ATOM 47 O TYR A 25 -2.917 -4.321 4.690 1.00 0.00 O ATOM 48 CB TYR A 25 -1.849 -1.880 3.169 1.00 0.00 C ATOM 49 CG TYR A 25 -2.134 -1.005 4.384 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.245 -0.135 4.405 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.293 -1.081 5.513 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.516 0.639 5.548 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.552 -0.292 6.652 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.669 0.571 6.671 1.00 0.00 C ATOM 55 OH TYR A 25 -2.947 1.328 7.769 1.00 0.00 O ATOM 0 H TYR A 25 -3.814 -1.204 1.837 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.530 -3.698 2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.936 -2.444 3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.649 -1.228 2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.889 -0.063 3.541 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.444 -1.749 5.505 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.378 1.289 5.564 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.897 -0.348 7.509 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.269 1.167 8.458 1.00 0.00 H new ATOM 65 N ASN A 26 -4.834 -3.190 4.346 1.00 0.00 N ATOM 66 CA ASN A 26 -5.499 -3.545 5.604 1.00 0.00 C ATOM 67 C ASN A 26 -6.936 -4.066 5.401 1.00 0.00 C ATOM 68 O ASN A 26 -7.303 -5.104 5.955 1.00 0.00 O ATOM 69 CB ASN A 26 -5.487 -2.284 6.492 1.00 0.00 C ATOM 70 CG ASN A 26 -6.275 -2.462 7.780 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.781 -2.984 8.770 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.523 -2.046 7.811 1.00 0.00 N ATOM 0 H ASN A 26 -5.433 -2.651 3.720 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.962 -4.368 6.076 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.456 -2.026 6.735 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.901 -1.446 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.077 -2.159 8.660 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.936 -1.611 6.986 1.00 0.00 H new ATOM 79 N CYS A 27 -7.741 -3.352 4.612 1.00 0.00 N ATOM 80 CA CYS A 27 -9.190 -3.548 4.504 1.00 0.00 C ATOM 81 C CYS A 27 -9.604 -4.676 3.528 1.00 0.00 C ATOM 82 O CYS A 27 -10.773 -5.067 3.499 1.00 0.00 O ATOM 83 CB CYS A 27 -9.812 -2.202 4.093 1.00 0.00 C ATOM 84 SG CYS A 27 -9.289 -0.863 5.210 1.00 0.00 S ATOM 0 H CYS A 27 -7.395 -2.601 4.014 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.563 -3.877 5.474 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.520 -1.961 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.899 -2.283 4.103 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.188 -0.333 4.766 1.00 0.00 H new ATOM 89 N GLY A 28 -8.668 -5.186 2.715 1.00 0.00 N ATOM 90 CA GLY A 28 -8.899 -6.259 1.735 1.00 0.00 C ATOM 91 C GLY A 28 -9.920 -5.936 0.629 1.00 0.00 C ATOM 92 O GLY A 28 -10.512 -6.857 0.061 1.00 0.00 O ATOM 0 H GLY A 28 -7.703 -4.855 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.948 -6.510 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.236 -7.148 2.268 1.00 0.00 H new ATOM 96 N LYS A 29 -10.143 -4.647 0.326 1.00 0.00 N ATOM 97 CA LYS A 29 -11.193 -4.154 -0.587 1.00 0.00 C ATOM 98 C LYS A 29 -10.573 -3.475 -1.827 1.00 0.00 C ATOM 99 O LYS A 29 -9.808 -2.525 -1.640 1.00 0.00 O ATOM 100 CB LYS A 29 -12.111 -3.205 0.208 1.00 0.00 C ATOM 101 CG LYS A 29 -13.356 -2.777 -0.586 1.00 0.00 C ATOM 102 CD LYS A 29 -14.214 -1.800 0.235 1.00 0.00 C ATOM 103 CE LYS A 29 -15.502 -1.387 -0.493 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.506 -2.485 -0.537 1.00 0.00 N ATOM 0 H LYS A 29 -9.581 -3.893 0.721 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.788 -4.984 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.424 -3.697 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.547 -2.318 0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.053 -2.306 -1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.946 -3.655 -0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.472 -2.262 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.628 -0.909 0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.936 -0.521 0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.259 -1.080 -1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.357 -2.158 -1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.104 -3.304 -1.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.760 -2.762 0.433 1.00 0.00 H new ATOM 118 N PRO A 30 -10.878 -3.919 -3.069 1.00 0.00 N ATOM 119 CA PRO A 30 -10.299 -3.394 -4.319 1.00 0.00 C ATOM 120 C PRO A 30 -10.374 -1.873 -4.525 1.00 0.00 C ATOM 121 O PRO A 30 -9.452 -1.285 -5.096 1.00 0.00 O ATOM 122 CB PRO A 30 -11.043 -4.112 -5.449 1.00 0.00 C ATOM 123 CG PRO A 30 -11.433 -5.446 -4.827 1.00 0.00 C ATOM 124 CD PRO A 30 -11.718 -5.076 -3.374 1.00 0.00 C ATOM 0 HA PRO A 30 -9.226 -3.585 -4.291 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.918 -3.550 -5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.408 -4.248 -6.325 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.308 -5.878 -5.313 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.630 -6.179 -4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.772 -4.838 -3.234 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.488 -5.909 -2.709 1.00 0.00 H new ATOM 132 N GLY A 31 -11.445 -1.228 -4.049 1.00 0.00 N ATOM 133 CA GLY A 31 -11.750 0.200 -4.241 1.00 0.00 C ATOM 134 C GLY A 31 -10.933 1.170 -3.375 1.00 0.00 C ATOM 135 O GLY A 31 -11.462 2.183 -2.912 1.00 0.00 O ATOM 0 H GLY A 31 -12.156 -1.705 -3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.588 0.451 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.808 0.359 -4.035 1.00 0.00 H new ATOM 139 N HIS A 32 -9.660 0.854 -3.124 1.00 0.00 N ATOM 140 CA HIS A 32 -8.739 1.671 -2.335 1.00 0.00 C ATOM 141 C HIS A 32 -7.730 2.445 -3.197 1.00 0.00 C ATOM 142 O HIS A 32 -7.426 2.094 -4.339 1.00 0.00 O ATOM 143 CB HIS A 32 -8.055 0.798 -1.270 1.00 0.00 C ATOM 144 CG HIS A 32 -8.854 0.712 -0.002 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.003 -0.017 0.191 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.558 1.320 1.184 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.393 0.150 1.468 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.524 0.942 2.125 1.00 0.00 N ATOM 0 H HIS A 32 -9.231 -0.002 -3.475 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.322 2.441 -1.830 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.903 -0.205 -1.669 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.069 1.206 -1.048 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.477 -0.585 -0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.722 1.979 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.278 -0.289 1.904 1.00 0.00 H new ATOM 156 N LEU A 33 -7.244 3.539 -2.608 1.00 0.00 N ATOM 157 CA LEU A 33 -6.362 4.570 -3.159 1.00 0.00 C ATOM 158 C LEU A 33 -5.605 5.236 -1.994 1.00 0.00 C ATOM 159 O LEU A 33 -5.970 5.050 -0.829 1.00 0.00 O ATOM 160 CB LEU A 33 -7.219 5.645 -3.875 1.00 0.00 C ATOM 161 CG LEU A 33 -7.929 5.224 -5.175 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.793 6.380 -5.683 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.936 4.855 -6.281 1.00 0.00 C ATOM 0 H LEU A 33 -7.482 3.745 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.662 4.125 -3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.976 5.996 -3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.576 6.495 -4.101 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.534 4.348 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.295 6.082 -6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.538 6.636 -4.929 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.162 7.247 -5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.482 4.565 -7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.303 5.714 -6.503 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.315 4.023 -5.949 1.00 0.00 H new ATOM 175 N SER A 34 -4.636 6.099 -2.307 1.00 0.00 N ATOM 176 CA SER A 34 -3.936 6.989 -1.358 1.00 0.00 C ATOM 177 C SER A 34 -4.858 7.900 -0.522 1.00 0.00 C ATOM 178 O SER A 34 -4.442 8.427 0.510 1.00 0.00 O ATOM 179 CB SER A 34 -2.962 7.880 -2.137 1.00 0.00 C ATOM 180 OG SER A 34 -2.098 7.089 -2.940 1.00 0.00 O ATOM 0 H SER A 34 -4.299 6.207 -3.264 1.00 0.00 H new ATOM 0 HA SER A 34 -3.431 6.329 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.519 8.574 -2.766 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.374 8.480 -1.443 1.00 0.00 H new ATOM 0 HG SER A 34 -1.484 7.673 -3.432 1.00 0.00 H new ATOM 186 N SER A 35 -6.106 8.095 -0.964 1.00 0.00 N ATOM 187 CA SER A 35 -7.163 8.865 -0.289 1.00 0.00 C ATOM 188 C SER A 35 -8.159 8.000 0.506 1.00 0.00 C ATOM 189 O SER A 35 -9.001 8.544 1.226 1.00 0.00 O ATOM 190 CB SER A 35 -7.924 9.676 -1.346 1.00 0.00 C ATOM 191 OG SER A 35 -8.423 8.817 -2.364 1.00 0.00 O ATOM 0 H SER A 35 -6.425 7.700 -1.849 1.00 0.00 H new ATOM 0 HA SER A 35 -6.672 9.508 0.441 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.749 10.213 -0.878 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.264 10.425 -1.784 1.00 0.00 H new ATOM 0 HG SER A 35 -8.908 9.347 -3.031 1.00 0.00 H new ATOM 197 N GLN A 36 -8.067 6.667 0.410 1.00 0.00 N ATOM 198 CA GLN A 36 -8.958 5.710 1.083 1.00 0.00 C ATOM 199 C GLN A 36 -8.289 5.103 2.335 1.00 0.00 C ATOM 200 O GLN A 36 -8.921 5.043 3.391 1.00 0.00 O ATOM 201 CB GLN A 36 -9.357 4.619 0.069 1.00 0.00 C ATOM 202 CG GLN A 36 -10.654 3.877 0.435 1.00 0.00 C ATOM 203 CD GLN A 36 -11.902 4.640 -0.004 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.403 5.522 0.682 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.451 4.338 -1.165 1.00 0.00 N ATOM 0 H GLN A 36 -7.350 6.211 -0.154 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.853 6.226 1.432 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.475 5.075 -0.914 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.546 3.896 -0.011 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.650 2.892 -0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.688 3.719 1.513 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.044 3.605 -1.746 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.282 4.837 -1.481 1.00 0.00 H new ATOM 214 N CYS A 37 -6.999 4.751 2.226 1.00 0.00 N ATOM 215 CA CYS A 37 -6.083 4.382 3.314 1.00 0.00 C ATOM 216 C CYS A 37 -4.662 4.921 3.038 1.00 0.00 C ATOM 217 O CYS A 37 -4.383 5.453 1.959 1.00 0.00 O ATOM 218 CB CYS A 37 -6.054 2.850 3.502 1.00 0.00 C ATOM 219 SG CYS A 37 -7.442 2.278 4.521 1.00 0.00 S ATOM 0 H CYS A 37 -6.539 4.714 1.316 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.448 4.835 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.091 2.362 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.114 2.558 3.969 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.345 1.735 3.759 1.00 0.00 H new ATOM 224 N ARG A 38 -3.749 4.754 4.008 1.00 0.00 N ATOM 225 CA ARG A 38 -2.337 5.169 3.908 1.00 0.00 C ATOM 226 C ARG A 38 -1.619 4.599 2.676 1.00 0.00 C ATOM 227 O ARG A 38 -0.804 5.304 2.080 1.00 0.00 O ATOM 228 CB ARG A 38 -1.560 4.795 5.185 1.00 0.00 C ATOM 229 CG ARG A 38 -1.910 5.588 6.458 1.00 0.00 C ATOM 230 CD ARG A 38 -2.930 4.912 7.389 1.00 0.00 C ATOM 231 NE ARG A 38 -4.332 5.228 7.046 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.372 4.411 7.079 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.265 3.139 7.329 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.565 4.864 6.827 1.00 0.00 N ATOM 0 H ARG A 38 -3.974 4.318 4.902 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.355 6.253 3.794 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.724 3.736 5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.496 4.921 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.993 5.767 7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.300 6.563 6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.788 3.832 7.349 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.736 5.222 8.416 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.520 6.186 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.348 2.730 7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.098 2.550 7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.699 5.850 6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.366 4.233 6.853 1.00 0.00 H new ATOM 248 N ALA A 39 -1.931 3.364 2.273 1.00 0.00 N ATOM 249 CA ALA A 39 -1.427 2.732 1.050 1.00 0.00 C ATOM 250 C ALA A 39 -2.305 1.546 0.579 1.00 0.00 C ATOM 251 O ALA A 39 -3.023 0.948 1.387 1.00 0.00 O ATOM 252 CB ALA A 39 0.000 2.228 1.325 1.00 0.00 C ATOM 0 H ALA A 39 -2.559 2.759 2.803 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.446 3.476 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.397 1.753 0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.636 3.069 1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.020 1.505 2.140 1.00 0.00 H new ATOM 258 N PRO A 40 -2.210 1.143 -0.705 1.00 0.00 N ATOM 259 CA PRO A 40 -2.635 -0.182 -1.160 1.00 0.00 C ATOM 260 C PRO A 40 -1.653 -1.279 -0.696 1.00 0.00 C ATOM 261 O PRO A 40 -0.572 -0.989 -0.181 1.00 0.00 O ATOM 262 CB PRO A 40 -2.684 -0.061 -2.688 1.00 0.00 C ATOM 263 CG PRO A 40 -1.561 0.928 -2.995 1.00 0.00 C ATOM 264 CD PRO A 40 -1.601 1.885 -1.804 1.00 0.00 C ATOM 0 HA PRO A 40 -3.599 -0.477 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.518 -1.023 -3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.650 0.307 -3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.596 0.428 -3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.731 1.450 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.598 2.219 -1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.182 2.777 -2.041 1.00 0.00 H new ATOM 272 N LYS A 41 -2.000 -2.551 -0.939 1.00 0.00 N ATOM 273 CA LYS A 41 -1.253 -3.778 -0.573 1.00 0.00 C ATOM 274 C LYS A 41 0.211 -3.835 -1.047 1.00 0.00 C ATOM 275 O LYS A 41 0.997 -4.632 -0.535 1.00 0.00 O ATOM 276 CB LYS A 41 -2.074 -4.989 -1.063 1.00 0.00 C ATOM 277 CG LYS A 41 -1.649 -6.324 -0.432 1.00 0.00 C ATOM 278 CD LYS A 41 -2.606 -7.455 -0.832 1.00 0.00 C ATOM 279 CE LYS A 41 -2.140 -8.777 -0.209 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.032 -9.906 -0.584 1.00 0.00 N ATOM 0 H LYS A 41 -2.867 -2.772 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.147 -3.785 0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.127 -4.814 -0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.981 -5.064 -2.146 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.636 -6.572 -0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.630 -6.227 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.617 -7.222 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.641 -7.547 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.122 -8.994 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.114 -8.679 0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.686 -10.783 -0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.998 -9.710 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.037 -10.016 -1.618 1.00 0.00 H new ATOM 294 N VAL A 42 0.603 -2.951 -1.963 1.00 0.00 N ATOM 295 CA VAL A 42 1.995 -2.666 -2.355 1.00 0.00 C ATOM 296 C VAL A 42 2.888 -2.286 -1.155 1.00 0.00 C ATOM 297 O VAL A 42 4.056 -2.670 -1.118 1.00 0.00 O ATOM 298 CB VAL A 42 2.004 -1.528 -3.402 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.409 -1.206 -3.913 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.145 -1.874 -4.629 1.00 0.00 C ATOM 0 H VAL A 42 -0.068 -2.384 -2.481 1.00 0.00 H new ATOM 0 HA VAL A 42 2.412 -3.579 -2.779 1.00 0.00 H new ATOM 0 HB VAL A 42 1.596 -0.664 -2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.354 -0.400 -4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.038 -0.896 -3.078 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.838 -2.092 -4.380 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.178 -1.049 -5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.533 -2.776 -5.102 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.115 -2.042 -4.316 1.00 0.00 H new ATOM 310 N CYS A 43 2.344 -1.552 -0.174 1.00 0.00 N ATOM 311 CA CYS A 43 3.086 -0.901 0.910 1.00 0.00 C ATOM 312 C CYS A 43 2.230 -0.813 2.201 1.00 0.00 C ATOM 313 O CYS A 43 1.312 -1.608 2.419 1.00 0.00 O ATOM 314 CB CYS A 43 3.528 0.473 0.358 1.00 0.00 C ATOM 315 SG CYS A 43 4.756 1.288 1.419 1.00 0.00 S ATOM 0 H CYS A 43 1.339 -1.391 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 43 3.964 -1.472 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.945 0.342 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.655 1.118 0.257 1.00 0.00 H new ATOM 0 HG CYS A 43 5.935 1.176 0.883 1.00 0.00 H new ATOM 320 N PHE A 44 2.551 0.141 3.069 1.00 0.00 N ATOM 321 CA PHE A 44 1.771 0.567 4.233 1.00 0.00 C ATOM 322 C PHE A 44 1.713 2.103 4.392 1.00 0.00 C ATOM 323 O PHE A 44 0.830 2.596 5.097 1.00 0.00 O ATOM 324 CB PHE A 44 2.334 -0.091 5.502 1.00 0.00 C ATOM 325 CG PHE A 44 3.610 0.547 6.030 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.858 0.226 5.461 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.543 1.490 7.074 1.00 0.00 C ATOM 328 CE1 PHE A 44 6.028 0.849 5.933 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.713 2.114 7.543 1.00 0.00 C ATOM 330 CZ PHE A 44 5.956 1.795 6.970 1.00 0.00 C ATOM 0 H PHE A 44 3.417 0.673 2.975 1.00 0.00 H new ATOM 0 HA PHE A 44 0.744 0.239 4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.574 -0.054 6.283 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.528 -1.144 5.295 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.917 -0.499 4.662 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.589 1.735 7.516 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.984 0.600 5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.656 2.838 8.343 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.855 2.276 7.326 1.00 0.00 H new ATOM 340 N LYS A 45 2.618 2.863 3.744 1.00 0.00 N ATOM 341 CA LYS A 45 2.690 4.337 3.841 1.00 0.00 C ATOM 342 C LYS A 45 3.390 5.007 2.648 1.00 0.00 C ATOM 343 O LYS A 45 2.783 5.853 1.990 1.00 0.00 O ATOM 344 CB LYS A 45 3.393 4.699 5.166 1.00 0.00 C ATOM 345 CG LYS A 45 3.402 6.208 5.453 1.00 0.00 C ATOM 346 CD LYS A 45 4.066 6.496 6.807 1.00 0.00 C ATOM 347 CE LYS A 45 4.064 8.003 7.089 1.00 0.00 C ATOM 348 NZ LYS A 45 4.710 8.316 8.391 1.00 0.00 N ATOM 0 H LYS A 45 3.329 2.466 3.130 1.00 0.00 H new ATOM 0 HA LYS A 45 1.671 4.722 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.895 4.182 5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.420 4.335 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.937 6.731 4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.381 6.590 5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.535 5.970 7.600 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.089 6.120 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.587 8.525 6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.038 8.372 7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.691 9.344 8.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.195 7.838 9.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.696 7.986 8.378 1.00 0.00 H new ATOM 362 N CYS A 46 4.647 4.654 2.373 1.00 0.00 N ATOM 363 CA CYS A 46 5.522 5.343 1.416 1.00 0.00 C ATOM 364 C CYS A 46 5.213 5.066 -0.073 1.00 0.00 C ATOM 365 O CYS A 46 5.393 5.967 -0.895 1.00 0.00 O ATOM 366 CB CYS A 46 6.995 5.068 1.784 1.00 0.00 C ATOM 367 SG CYS A 46 7.263 3.448 2.564 1.00 0.00 S ATOM 0 H CYS A 46 5.100 3.858 2.822 1.00 0.00 H new ATOM 0 HA CYS A 46 5.317 6.409 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.604 5.132 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.343 5.849 2.460 1.00 0.00 H new ATOM 0 HG CYS A 46 6.347 2.617 2.164 1.00 0.00 H new ATOM 372 N LYS A 47 4.684 3.880 -0.413 1.00 0.00 N ATOM 373 CA LYS A 47 4.054 3.484 -1.702 1.00 0.00 C ATOM 374 C LYS A 47 4.742 3.924 -3.020 1.00 0.00 C ATOM 375 O LYS A 47 4.078 4.052 -4.050 1.00 0.00 O ATOM 376 CB LYS A 47 2.540 3.794 -1.636 1.00 0.00 C ATOM 377 CG LYS A 47 2.205 5.289 -1.492 1.00 0.00 C ATOM 378 CD LYS A 47 0.698 5.520 -1.329 1.00 0.00 C ATOM 379 CE LYS A 47 0.414 6.955 -0.865 1.00 0.00 C ATOM 380 NZ LYS A 47 0.706 7.145 0.581 1.00 0.00 N ATOM 0 H LYS A 47 4.681 3.106 0.252 1.00 0.00 H new ATOM 0 HA LYS A 47 4.214 2.409 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.063 3.412 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.107 3.254 -0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.731 5.698 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.563 5.828 -2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.192 5.332 -2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.293 4.812 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.016 7.650 -1.450 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.631 7.198 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.631 8.154 0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.023 6.603 1.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.669 6.811 0.788 1.00 0.00 H new ATOM 394 N GLN A 48 6.062 4.133 -3.016 1.00 0.00 N ATOM 395 CA GLN A 48 6.842 4.503 -4.213 1.00 0.00 C ATOM 396 C GLN A 48 6.933 3.345 -5.243 1.00 0.00 C ATOM 397 O GLN A 48 6.898 2.182 -4.828 1.00 0.00 O ATOM 398 CB GLN A 48 8.251 4.975 -3.799 1.00 0.00 C ATOM 399 CG GLN A 48 8.263 6.191 -2.858 1.00 0.00 C ATOM 400 CD GLN A 48 7.525 7.398 -3.437 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.974 8.046 -4.374 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.362 7.737 -2.921 1.00 0.00 N ATOM 0 H GLN A 48 6.631 4.050 -2.174 1.00 0.00 H new ATOM 0 HA GLN A 48 6.317 5.321 -4.706 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.769 4.149 -3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.817 5.221 -4.697 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.806 5.914 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.295 6.470 -2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.976 7.206 -2.140 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.847 8.531 -3.302 1.00 0.00 H new ATOM 411 N PRO A 49 7.102 3.624 -6.558 1.00 0.00 N ATOM 412 CA PRO A 49 6.956 2.655 -7.664 1.00 0.00 C ATOM 413 C PRO A 49 7.738 1.324 -7.634 1.00 0.00 C ATOM 414 O PRO A 49 7.370 0.408 -8.371 1.00 0.00 O ATOM 415 CB PRO A 49 7.323 3.429 -8.936 1.00 0.00 C ATOM 416 CG PRO A 49 6.916 4.858 -8.605 1.00 0.00 C ATOM 417 CD PRO A 49 7.249 4.967 -7.120 1.00 0.00 C ATOM 0 HA PRO A 49 5.931 2.293 -7.589 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.387 3.355 -9.159 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.788 3.050 -9.806 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.471 5.585 -9.199 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.857 5.032 -8.796 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.264 5.338 -6.977 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.580 5.670 -6.624 1.00 0.00 H new ATOM 425 N GLY A 50 8.797 1.187 -6.824 1.00 0.00 N ATOM 426 CA GLY A 50 9.599 -0.052 -6.740 1.00 0.00 C ATOM 427 C GLY A 50 10.324 -0.314 -5.411 1.00 0.00 C ATOM 428 O GLY A 50 10.973 -1.350 -5.263 1.00 0.00 O ATOM 0 H GLY A 50 9.126 1.929 -6.207 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.941 -0.898 -6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.344 -0.030 -7.536 1.00 0.00 H new ATOM 432 N HIS A 51 10.219 0.593 -4.433 1.00 0.00 N ATOM 433 CA HIS A 51 10.907 0.503 -3.133 1.00 0.00 C ATOM 434 C HIS A 51 10.512 -0.727 -2.285 1.00 0.00 C ATOM 435 O HIS A 51 11.290 -1.212 -1.462 1.00 0.00 O ATOM 436 CB HIS A 51 10.622 1.796 -2.345 1.00 0.00 C ATOM 437 CG HIS A 51 9.275 1.795 -1.655 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.033 1.670 -2.246 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.084 1.694 -0.304 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.127 1.474 -1.277 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.717 1.493 -0.075 1.00 0.00 N ATOM 0 H HIS A 51 9.642 1.429 -4.522 1.00 0.00 H new ATOM 0 HA HIS A 51 11.970 0.381 -3.341 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.404 1.938 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.673 2.646 -3.025 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.839 1.718 -3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.852 1.758 0.453 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.071 1.322 -1.443 1.00 0.00 H new ATOM 449 N PHE A 52 9.282 -1.219 -2.457 1.00 0.00 N ATOM 450 CA PHE A 52 8.647 -2.214 -1.589 1.00 0.00 C ATOM 451 C PHE A 52 9.388 -3.558 -1.582 1.00 0.00 C ATOM 452 O PHE A 52 9.610 -4.123 -0.511 1.00 0.00 O ATOM 453 CB PHE A 52 7.170 -2.355 -1.989 1.00 0.00 C ATOM 454 CG PHE A 52 6.900 -2.499 -3.477 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.903 -3.770 -4.086 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.641 -1.356 -4.259 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.663 -3.891 -5.467 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.391 -1.480 -5.636 1.00 0.00 C ATOM 459 CZ PHE A 52 6.408 -2.747 -6.243 1.00 0.00 C ATOM 0 H PHE A 52 8.682 -0.927 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 52 8.702 -1.864 -0.558 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.756 -3.224 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.629 -1.482 -1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.090 -4.652 -3.492 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.635 -0.380 -3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.675 -4.866 -5.932 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.186 -0.601 -6.228 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.226 -2.842 -7.303 1.00 0.00 H new ATOM 469 N SER A 53 9.866 -4.019 -2.742 1.00 0.00 N ATOM 470 CA SER A 53 10.621 -5.276 -2.912 1.00 0.00 C ATOM 471 C SER A 53 11.968 -5.332 -2.168 1.00 0.00 C ATOM 472 O SER A 53 12.592 -6.395 -2.116 1.00 0.00 O ATOM 473 CB SER A 53 10.868 -5.536 -4.403 1.00 0.00 C ATOM 474 OG SER A 53 9.640 -5.577 -5.113 1.00 0.00 O ATOM 0 H SER A 53 9.737 -3.516 -3.620 1.00 0.00 H new ATOM 0 HA SER A 53 9.994 -6.048 -2.465 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.506 -4.753 -4.813 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.399 -6.479 -4.530 1.00 0.00 H new ATOM 0 HG SER A 53 8.995 -4.976 -4.685 1.00 0.00 H new ATOM 480 N LYS A 54 12.416 -4.212 -1.582 1.00 0.00 N ATOM 481 CA LYS A 54 13.655 -4.080 -0.792 1.00 0.00 C ATOM 482 C LYS A 54 13.455 -3.393 0.572 1.00 0.00 C ATOM 483 O LYS A 54 14.436 -3.092 1.253 1.00 0.00 O ATOM 484 CB LYS A 54 14.742 -3.393 -1.644 1.00 0.00 C ATOM 485 CG LYS A 54 14.355 -1.975 -2.107 1.00 0.00 C ATOM 486 CD LYS A 54 15.529 -1.209 -2.733 1.00 0.00 C ATOM 487 CE LYS A 54 16.526 -0.751 -1.658 1.00 0.00 C ATOM 488 NZ LYS A 54 17.656 0.012 -2.249 1.00 0.00 N ATOM 0 H LYS A 54 11.904 -3.332 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 54 13.988 -5.087 -0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.665 -3.339 -1.066 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.949 -4.009 -2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.545 -2.044 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.973 -1.412 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.037 -1.845 -3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.153 -0.343 -3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.011 -0.130 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.912 -1.620 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 18.309 0.305 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 18.162 -0.589 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.289 0.854 -2.736 1.00 0.00 H new ATOM 502 N GLN A 55 12.203 -3.156 0.983 1.00 0.00 N ATOM 503 CA GLN A 55 11.862 -2.548 2.276 1.00 0.00 C ATOM 504 C GLN A 55 10.530 -3.102 2.817 1.00 0.00 C ATOM 505 O GLN A 55 10.533 -4.015 3.644 1.00 0.00 O ATOM 506 CB GLN A 55 11.868 -1.010 2.123 1.00 0.00 C ATOM 507 CG GLN A 55 11.726 -0.281 3.468 1.00 0.00 C ATOM 508 CD GLN A 55 11.673 1.235 3.282 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.685 1.915 3.163 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.496 1.821 3.248 1.00 0.00 N ATOM 0 H GLN A 55 11.385 -3.385 0.418 1.00 0.00 H new ATOM 0 HA GLN A 55 12.610 -2.812 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.796 -0.700 1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.053 -0.711 1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.820 -0.618 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.565 -0.540 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.646 1.265 3.346 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.433 2.831 3.124 1.00 0.00 H new ATOM 519 N CYS A 56 9.394 -2.581 2.339 1.00 0.00 N ATOM 520 CA CYS A 56 8.070 -2.781 2.935 1.00 0.00 C ATOM 521 C CYS A 56 7.433 -4.159 2.660 1.00 0.00 C ATOM 522 O CYS A 56 6.491 -4.555 3.355 1.00 0.00 O ATOM 523 CB CYS A 56 7.171 -1.644 2.426 1.00 0.00 C ATOM 524 SG CYS A 56 7.935 -0.059 2.863 1.00 0.00 S ATOM 0 H CYS A 56 9.371 -1.994 1.505 1.00 0.00 H new ATOM 0 HA CYS A 56 8.182 -2.761 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.044 -1.717 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.178 -1.720 2.869 1.00 0.00 H new ATOM 0 HG CYS A 56 7.932 0.725 1.826 1.00 0.00 H new ATOM 529 N ARG A 57 7.925 -4.889 1.653 1.00 0.00 N ATOM 530 CA ARG A 57 7.403 -6.186 1.177 1.00 0.00 C ATOM 531 C ARG A 57 8.519 -7.201 0.848 1.00 0.00 C ATOM 532 O ARG A 57 8.258 -8.217 0.200 1.00 0.00 O ATOM 533 CB ARG A 57 6.474 -5.929 -0.034 1.00 0.00 C ATOM 534 CG ARG A 57 5.184 -6.773 -0.007 1.00 0.00 C ATOM 535 CD ARG A 57 3.957 -5.985 0.480 1.00 0.00 C ATOM 536 NE ARG A 57 4.176 -5.320 1.780 1.00 0.00 N ATOM 537 CZ ARG A 57 3.352 -4.497 2.397 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.156 -4.244 1.961 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.736 -3.891 3.481 1.00 0.00 N ATOM 0 H ARG A 57 8.737 -4.581 1.118 1.00 0.00 H new ATOM 0 HA ARG A 57 6.833 -6.649 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.207 -4.872 -0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.020 -6.143 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.988 -7.157 -1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.335 -7.636 0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.695 -5.235 -0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.107 -6.662 0.563 1.00 0.00 H new ATOM 0 HE ARG A 57 5.059 -5.519 2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.819 -4.690 1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.553 -3.600 2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.672 -4.053 3.851 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.101 -3.253 3.961 1.00 0.00 H new ATOM 553 N SER A 58 9.755 -6.910 1.282 1.00 0.00 N ATOM 554 CA SER A 58 10.968 -7.738 1.128 1.00 0.00 C ATOM 555 C SER A 58 10.788 -9.169 1.662 1.00 0.00 C ATOM 556 O SER A 58 11.029 -10.135 0.901 1.00 0.00 O ATOM 557 CB SER A 58 12.139 -7.035 1.819 1.00 0.00 C ATOM 558 OG SER A 58 13.355 -7.663 1.453 1.00 0.00 O ATOM 559 OXT SER A 58 10.382 -9.326 2.841 1.00 0.00 O ATOM 0 H SER A 58 9.949 -6.041 1.779 1.00 0.00 H new ATOM 0 HA SER A 58 11.173 -7.844 0.063 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.162 -5.983 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.011 -7.071 2.901 1.00 0.00 H new ATOM 0 HG SER A 58 14.103 -7.210 1.895 1.00 0.00 H new