USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0583 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0316 X(o=-0.032,f=-0.027) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc= -0.496 (180deg=-0.53) USER MOD Single : A 16 LYS NZ :NH3+ -122:sc= -0.0866 (180deg=-0.571) USER MOD Single : A 20 THR OG1 : rot 120:sc= -0.686 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 64:sc= 1.24 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0387 USER MOD Single : A 29 SER OG : rot 56:sc= 0.0439 USER MOD Single : A 30 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-0.53) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -0:sc= 0.577 USER MOD Single : A 36 SER OG : rot 33:sc= 0.32 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -10.336 10.408 0.145 1.00 0.00 N ATOM 43 CA CYS A 4 -9.507 9.526 -0.668 1.00 0.00 C ATOM 44 C CYS A 4 -8.043 9.617 -0.249 1.00 0.00 C ATOM 45 O CYS A 4 -7.415 10.668 -0.374 1.00 0.00 O ATOM 46 CB CYS A 4 -9.650 9.878 -2.150 1.00 0.00 C ATOM 47 SG CYS A 4 -10.905 8.892 -3.030 1.00 0.00 S ATOM 0 HA CYS A 4 -9.848 8.502 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.905 10.934 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.686 9.741 -2.640 1.00 0.00 H new ATOM 52 N THR A 5 -7.505 8.507 0.247 1.00 0.00 N ATOM 53 CA THR A 5 -6.115 8.460 0.685 1.00 0.00 C ATOM 54 C THR A 5 -5.167 8.474 -0.510 1.00 0.00 C ATOM 55 O THR A 5 -5.570 8.187 -1.638 1.00 0.00 O ATOM 56 CB THR A 5 -5.868 7.211 1.533 1.00 0.00 C ATOM 57 OG1 THR A 5 -4.546 7.204 2.042 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.073 5.920 0.771 1.00 0.00 C ATOM 0 H THR A 5 -8.011 7.628 0.355 1.00 0.00 H new ATOM 0 HA THR A 5 -5.920 9.346 1.290 1.00 0.00 H new ATOM 0 HB THR A 5 -6.601 7.259 2.338 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.408 6.399 2.583 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.882 5.074 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.099 5.871 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.386 5.883 -0.074 1.00 0.00 H new ATOM 66 N THR A 6 -3.906 8.809 -0.255 1.00 0.00 N ATOM 67 CA THR A 6 -2.900 8.860 -1.310 1.00 0.00 C ATOM 68 C THR A 6 -1.723 7.946 -0.984 1.00 0.00 C ATOM 69 O THR A 6 -1.462 7.645 0.181 1.00 0.00 O ATOM 70 CB THR A 6 -2.408 10.295 -1.505 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.076 10.884 -0.260 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.424 11.189 -2.181 1.00 0.00 C ATOM 0 H THR A 6 -3.557 9.049 0.673 1.00 0.00 H new ATOM 0 HA THR A 6 -3.361 8.513 -2.235 1.00 0.00 H new ATOM 0 HB THR A 6 -1.533 10.216 -2.150 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.762 11.801 -0.405 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.011 12.192 -2.289 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.664 10.788 -3.166 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.330 11.232 -1.576 1.00 0.00 H new ATOM 80 N GLY A 7 -1.016 7.508 -2.020 1.00 0.00 N ATOM 81 CA GLY A 7 0.125 6.633 -1.823 1.00 0.00 C ATOM 82 C GLY A 7 0.198 5.529 -2.863 1.00 0.00 C ATOM 83 O GLY A 7 -0.653 5.450 -3.748 1.00 0.00 O ATOM 0 H GLY A 7 -1.213 7.743 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.041 7.222 -1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.071 6.188 -0.829 1.00 0.00 H new ATOM 87 N PRO A 8 1.219 4.657 -2.783 1.00 0.00 N ATOM 88 CA PRO A 8 1.396 3.556 -3.733 1.00 0.00 C ATOM 89 C PRO A 8 0.498 2.358 -3.432 1.00 0.00 C ATOM 90 O PRO A 8 0.325 1.478 -4.275 1.00 0.00 O ATOM 91 CB PRO A 8 2.864 3.180 -3.542 1.00 0.00 C ATOM 92 CG PRO A 8 3.147 3.496 -2.114 1.00 0.00 C ATOM 93 CD PRO A 8 2.286 4.683 -1.763 1.00 0.00 C ATOM 0 HA PRO A 8 1.132 3.848 -4.749 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.035 2.125 -3.756 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.510 3.750 -4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.915 2.645 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.203 3.725 -1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.879 4.598 -0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.853 5.613 -1.800 1.00 0.00 H new ATOM 101 N CYS A 9 -0.065 2.322 -2.227 1.00 0.00 N ATOM 102 CA CYS A 9 -0.935 1.220 -1.827 1.00 0.00 C ATOM 103 C CYS A 9 -2.406 1.542 -2.092 1.00 0.00 C ATOM 104 O CYS A 9 -3.299 0.904 -1.534 1.00 0.00 O ATOM 105 CB CYS A 9 -0.725 0.897 -0.346 1.00 0.00 C ATOM 106 SG CYS A 9 -1.567 -0.620 0.215 1.00 0.00 S ATOM 0 H CYS A 9 0.065 3.040 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.671 0.350 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.344 0.798 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.079 1.737 0.251 1.00 0.00 H new ATOM 111 N CYS A 10 -2.655 2.526 -2.952 1.00 0.00 N ATOM 112 CA CYS A 10 -4.020 2.916 -3.293 1.00 0.00 C ATOM 113 C CYS A 10 -4.143 3.201 -4.786 1.00 0.00 C ATOM 114 O CYS A 10 -3.139 3.332 -5.487 1.00 0.00 O ATOM 115 CB CYS A 10 -4.454 4.145 -2.486 1.00 0.00 C ATOM 116 SG CYS A 10 -3.132 5.364 -2.194 1.00 0.00 S ATOM 0 H CYS A 10 -1.931 3.067 -3.425 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.678 2.085 -3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.274 4.636 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.843 3.813 -1.524 1.00 0.00 H new ATOM 121 N ARG A 11 -5.378 3.293 -5.268 1.00 0.00 N ATOM 122 CA ARG A 11 -5.629 3.559 -6.681 1.00 0.00 C ATOM 123 C ARG A 11 -5.779 5.056 -6.939 1.00 0.00 C ATOM 124 O ARG A 11 -6.700 5.486 -7.634 1.00 0.00 O ATOM 125 CB ARG A 11 -6.886 2.819 -7.143 1.00 0.00 C ATOM 126 CG ARG A 11 -6.789 2.284 -8.562 1.00 0.00 C ATOM 127 CD ARG A 11 -7.154 3.348 -9.585 1.00 0.00 C ATOM 128 NE ARG A 11 -5.978 4.057 -10.082 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.970 4.794 -11.190 1.00 0.00 C ATOM 130 NH1 ARG A 11 -7.072 4.920 -11.920 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.857 5.406 -11.571 1.00 0.00 N ATOM 0 H ARG A 11 -6.220 3.188 -4.702 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.772 3.198 -7.250 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.080 1.989 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.740 3.493 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.775 1.930 -8.750 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.452 1.427 -8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.677 2.883 -10.421 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.844 4.062 -9.135 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.112 3.983 -9.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.931 4.451 -11.632 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.060 5.486 -12.768 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.007 5.312 -11.015 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.851 5.971 -12.420 1.00 0.00 H new ATOM 145 N GLN A 12 -4.867 5.845 -6.377 1.00 0.00 N ATOM 146 CA GLN A 12 -4.893 7.297 -6.546 1.00 0.00 C ATOM 147 C GLN A 12 -6.080 7.928 -5.819 1.00 0.00 C ATOM 148 O GLN A 12 -6.345 9.120 -5.970 1.00 0.00 O ATOM 149 CB GLN A 12 -4.951 7.657 -8.031 1.00 0.00 C ATOM 150 CG GLN A 12 -3.937 6.908 -8.880 1.00 0.00 C ATOM 151 CD GLN A 12 -2.515 7.095 -8.389 1.00 0.00 C ATOM 152 OE1 GLN A 12 -1.806 6.125 -8.120 1.00 0.00 O ATOM 153 NE2 GLN A 12 -2.090 8.348 -8.268 1.00 0.00 N ATOM 0 H GLN A 12 -4.099 5.503 -5.799 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.977 7.694 -6.109 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.952 7.448 -8.408 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.785 8.728 -8.143 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.181 5.846 -8.879 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.009 7.250 -9.912 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.711 9.122 -8.502 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.142 8.536 -7.941 1.00 0.00 H new ATOM 162 N CYS A 13 -6.793 7.128 -5.032 1.00 0.00 N ATOM 163 CA CYS A 13 -7.947 7.620 -4.290 1.00 0.00 C ATOM 164 C CYS A 13 -8.149 6.823 -3.005 1.00 0.00 C ATOM 165 O CYS A 13 -8.359 7.396 -1.936 1.00 0.00 O ATOM 166 CB CYS A 13 -9.207 7.547 -5.155 1.00 0.00 C ATOM 167 SG CYS A 13 -10.318 8.979 -4.972 1.00 0.00 S ATOM 0 H CYS A 13 -6.592 6.138 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.759 8.660 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.912 7.461 -6.201 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.756 6.640 -4.903 1.00 0.00 H new ATOM 172 N LYS A 14 -8.084 5.500 -3.116 1.00 0.00 N ATOM 173 CA LYS A 14 -8.260 4.631 -1.960 1.00 0.00 C ATOM 174 C LYS A 14 -7.335 3.423 -2.049 1.00 0.00 C ATOM 175 O LYS A 14 -6.881 3.057 -3.133 1.00 0.00 O ATOM 176 CB LYS A 14 -9.715 4.169 -1.859 1.00 0.00 C ATOM 177 CG LYS A 14 -10.645 5.214 -1.267 1.00 0.00 C ATOM 178 CD LYS A 14 -10.701 5.115 0.249 1.00 0.00 C ATOM 179 CE LYS A 14 -11.893 4.293 0.710 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.001 3.006 -0.031 1.00 0.00 N ATOM 0 H LYS A 14 -7.911 5.008 -3.993 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.006 5.198 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.071 3.899 -2.853 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.760 3.267 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.306 6.209 -1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.646 5.086 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.781 4.663 0.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.760 6.115 0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.803 4.091 1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.807 4.870 0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.775 2.438 0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.197 3.198 -1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.107 2.481 0.053 1.00 0.00 H new ATOM 194 N LEU A 15 -7.059 2.810 -0.901 1.00 0.00 N ATOM 195 CA LEU A 15 -6.184 1.640 -0.843 1.00 0.00 C ATOM 196 C LEU A 15 -6.511 0.651 -1.959 1.00 0.00 C ATOM 197 O LEU A 15 -7.633 0.617 -2.465 1.00 0.00 O ATOM 198 CB LEU A 15 -6.288 0.945 0.523 1.00 0.00 C ATOM 199 CG LEU A 15 -7.703 0.794 1.105 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.101 2.039 1.883 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.720 0.497 0.012 1.00 0.00 C ATOM 0 H LEU A 15 -7.429 3.104 0.003 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.161 1.989 -0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.846 -0.048 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.682 1.502 1.237 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.692 -0.053 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.106 1.911 2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.399 2.196 2.702 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.084 2.904 1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.711 0.396 0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.727 1.313 -0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.451 -0.431 -0.492 1.00 0.00 H new ATOM 213 N LYS A 16 -5.524 -0.148 -2.343 1.00 0.00 N ATOM 214 CA LYS A 16 -5.710 -1.132 -3.400 1.00 0.00 C ATOM 215 C LYS A 16 -6.193 -2.460 -2.822 1.00 0.00 C ATOM 216 O LYS A 16 -6.236 -2.636 -1.604 1.00 0.00 O ATOM 217 CB LYS A 16 -4.403 -1.338 -4.171 1.00 0.00 C ATOM 218 CG LYS A 16 -4.389 -0.665 -5.534 1.00 0.00 C ATOM 219 CD LYS A 16 -3.000 -0.163 -5.893 1.00 0.00 C ATOM 220 CE LYS A 16 -2.862 0.073 -7.388 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.985 -1.191 -8.164 1.00 0.00 N ATOM 0 H LYS A 16 -4.588 -0.134 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.469 -0.757 -4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.575 -0.952 -3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.232 -2.407 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.730 -1.370 -6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.090 0.169 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.797 0.764 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.254 -0.889 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.627 0.776 -7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.896 0.533 -7.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.124 -1.337 -8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.109 -1.990 -7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.808 -1.131 -8.797 1.00 0.00 H new ATOM 235 N PRO A 17 -6.564 -3.417 -3.690 1.00 0.00 N ATOM 236 CA PRO A 17 -7.044 -4.733 -3.254 1.00 0.00 C ATOM 237 C PRO A 17 -6.099 -5.391 -2.253 1.00 0.00 C ATOM 238 O PRO A 17 -4.888 -5.440 -2.469 1.00 0.00 O ATOM 239 CB PRO A 17 -7.095 -5.540 -4.553 1.00 0.00 C ATOM 240 CG PRO A 17 -7.279 -4.521 -5.623 1.00 0.00 C ATOM 241 CD PRO A 17 -6.544 -3.294 -5.160 1.00 0.00 C ATOM 0 HA PRO A 17 -8.003 -4.668 -2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.178 -6.109 -4.702 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.917 -6.256 -4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.882 -4.878 -6.573 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.336 -4.306 -5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.525 -3.266 -5.547 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.037 -2.381 -5.493 1.00 0.00 H new ATOM 249 N ALA A 18 -6.660 -5.894 -1.158 1.00 0.00 N ATOM 250 CA ALA A 18 -5.868 -6.550 -0.122 1.00 0.00 C ATOM 251 C ALA A 18 -5.000 -7.657 -0.710 1.00 0.00 C ATOM 252 O ALA A 18 -5.502 -8.706 -1.113 1.00 0.00 O ATOM 253 CB ALA A 18 -6.778 -7.110 0.961 1.00 0.00 C ATOM 0 H ALA A 18 -7.661 -5.860 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.208 -5.805 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.175 -7.597 1.727 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.350 -6.299 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.462 -7.837 0.522 1.00 0.00 H new ATOM 259 N GLY A 19 -3.694 -7.415 -0.760 1.00 0.00 N ATOM 260 CA GLY A 19 -2.776 -8.399 -1.303 1.00 0.00 C ATOM 261 C GLY A 19 -1.731 -7.785 -2.216 1.00 0.00 C ATOM 262 O GLY A 19 -0.765 -8.447 -2.595 1.00 0.00 O ATOM 0 H GLY A 19 -3.255 -6.554 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.277 -8.916 -0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.340 -9.149 -1.857 1.00 0.00 H new ATOM 266 N THR A 20 -1.920 -6.516 -2.571 1.00 0.00 N ATOM 267 CA THR A 20 -0.984 -5.819 -3.444 1.00 0.00 C ATOM 268 C THR A 20 0.409 -5.781 -2.827 1.00 0.00 C ATOM 269 O THR A 20 0.608 -6.214 -1.692 1.00 0.00 O ATOM 270 CB THR A 20 -1.472 -4.395 -3.717 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.866 -4.290 -3.489 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.202 -3.930 -5.132 1.00 0.00 C ATOM 0 H THR A 20 -2.713 -5.951 -2.267 1.00 0.00 H new ATOM 0 HA THR A 20 -0.930 -6.364 -4.386 1.00 0.00 H new ATOM 0 HB THR A 20 -0.911 -3.761 -3.030 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.034 -3.626 -2.788 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.573 -2.913 -5.258 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.129 -3.951 -5.323 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.709 -4.591 -5.835 1.00 0.00 H new ATOM 280 N THR A 21 1.369 -5.263 -3.582 1.00 0.00 N ATOM 281 CA THR A 21 2.745 -5.169 -3.110 1.00 0.00 C ATOM 282 C THR A 21 3.142 -3.716 -2.872 1.00 0.00 C ATOM 283 O THR A 21 2.585 -2.802 -3.480 1.00 0.00 O ATOM 284 CB THR A 21 3.700 -5.816 -4.117 1.00 0.00 C ATOM 285 OG1 THR A 21 3.036 -6.089 -5.339 1.00 0.00 O ATOM 286 CG2 THR A 21 4.298 -7.114 -3.621 1.00 0.00 C ATOM 0 H THR A 21 1.221 -4.901 -4.524 1.00 0.00 H new ATOM 0 HA THR A 21 2.814 -5.704 -2.163 1.00 0.00 H new ATOM 0 HB THR A 21 4.503 -5.092 -4.259 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.665 -6.500 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.965 -7.521 -4.381 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.860 -6.929 -2.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.500 -7.828 -3.418 1.00 0.00 H new ATOM 294 N CYS A 22 4.108 -3.511 -1.983 1.00 0.00 N ATOM 295 CA CYS A 22 4.581 -2.169 -1.664 1.00 0.00 C ATOM 296 C CYS A 22 6.092 -2.067 -1.846 1.00 0.00 C ATOM 297 O CYS A 22 6.858 -2.310 -0.913 1.00 0.00 O ATOM 298 CB CYS A 22 4.202 -1.801 -0.228 1.00 0.00 C ATOM 299 SG CYS A 22 4.606 -0.084 0.232 1.00 0.00 S ATOM 0 H CYS A 22 4.579 -4.257 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 22 4.103 -1.469 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.132 -1.959 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.713 -2.479 0.456 1.00 0.00 H new ATOM 304 N TRP A 23 6.514 -1.705 -3.054 1.00 0.00 N ATOM 305 CA TRP A 23 7.933 -1.570 -3.360 1.00 0.00 C ATOM 306 C TRP A 23 8.653 -2.906 -3.206 1.00 0.00 C ATOM 307 O TRP A 23 8.704 -3.473 -2.114 1.00 0.00 O ATOM 308 CB TRP A 23 8.577 -0.523 -2.449 1.00 0.00 C ATOM 309 CG TRP A 23 9.745 0.173 -3.077 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.928 0.432 -4.405 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.895 0.699 -2.404 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.120 1.087 -4.598 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.732 1.262 -3.385 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.296 0.749 -1.066 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.946 1.867 -3.070 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.502 1.349 -0.754 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.314 1.902 -1.752 1.00 0.00 C ATOM 0 H TRP A 23 5.893 -1.500 -3.837 1.00 0.00 H new ATOM 0 HA TRP A 23 8.025 -1.245 -4.396 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.827 0.218 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.903 -1.005 -1.527 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.237 0.161 -5.189 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.489 1.393 -5.498 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.675 0.327 -0.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.575 2.293 -3.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.823 1.392 0.276 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.250 2.366 -1.476 1.00 0.00 H new ATOM 328 N ARG A 24 9.207 -3.404 -4.306 1.00 0.00 N ATOM 329 CA ARG A 24 9.924 -4.674 -4.293 1.00 0.00 C ATOM 330 C ARG A 24 11.110 -4.639 -5.253 1.00 0.00 C ATOM 331 O ARG A 24 10.968 -4.927 -6.441 1.00 0.00 O ATOM 332 CB ARG A 24 8.983 -5.820 -4.670 1.00 0.00 C ATOM 333 CG ARG A 24 8.290 -6.455 -3.475 1.00 0.00 C ATOM 334 CD ARG A 24 7.381 -7.597 -3.901 1.00 0.00 C ATOM 335 NE ARG A 24 8.139 -8.774 -4.317 1.00 0.00 N ATOM 336 CZ ARG A 24 7.590 -9.964 -4.553 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.281 -10.138 -4.417 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.352 -10.982 -4.928 1.00 0.00 N ATOM 0 H ARG A 24 9.173 -2.948 -5.218 1.00 0.00 H new ATOM 0 HA ARG A 24 10.300 -4.839 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.228 -5.447 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.550 -6.585 -5.200 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.038 -6.826 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.706 -5.700 -2.948 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.722 -7.864 -3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.745 -7.267 -4.722 1.00 0.00 H new ATOM 0 HE ARG A 24 9.148 -8.679 -4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.690 -9.358 -4.130 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.866 -11.052 -4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.358 -10.853 -5.036 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.932 -11.894 -5.109 1.00 0.00 H new ATOM 352 N THR A 25 12.278 -4.283 -4.729 1.00 0.00 N ATOM 353 CA THR A 25 13.488 -4.211 -5.539 1.00 0.00 C ATOM 354 C THR A 25 14.279 -5.512 -5.456 1.00 0.00 C ATOM 355 O THR A 25 14.875 -5.952 -6.438 1.00 0.00 O ATOM 356 CB THR A 25 14.362 -3.040 -5.086 1.00 0.00 C ATOM 357 OG1 THR A 25 15.526 -2.943 -5.887 1.00 0.00 O ATOM 358 CG2 THR A 25 14.805 -3.147 -3.643 1.00 0.00 C ATOM 0 H THR A 25 12.412 -4.040 -3.747 1.00 0.00 H new ATOM 0 HA THR A 25 13.190 -4.054 -6.576 1.00 0.00 H new ATOM 0 HB THR A 25 13.735 -2.154 -5.192 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.071 -2.187 -5.582 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.421 -2.285 -3.387 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.929 -3.173 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.384 -4.060 -3.507 1.00 0.00 H new ATOM 366 N SER A 26 14.277 -6.122 -4.276 1.00 0.00 N ATOM 367 CA SER A 26 14.993 -7.375 -4.061 1.00 0.00 C ATOM 368 C SER A 26 14.802 -7.873 -2.633 1.00 0.00 C ATOM 369 O SER A 26 14.649 -9.072 -2.397 1.00 0.00 O ATOM 370 CB SER A 26 16.484 -7.193 -4.353 1.00 0.00 C ATOM 371 OG SER A 26 16.765 -7.411 -5.725 1.00 0.00 O ATOM 0 H SER A 26 13.788 -5.770 -3.453 1.00 0.00 H new ATOM 0 HA SER A 26 14.584 -8.119 -4.745 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.793 -6.187 -4.071 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.064 -7.887 -3.745 1.00 0.00 H new ATOM 0 HG SER A 26 16.304 -6.736 -6.265 1.00 0.00 H new ATOM 377 N VAL A 27 14.812 -6.945 -1.684 1.00 0.00 N ATOM 378 CA VAL A 27 14.640 -7.286 -0.277 1.00 0.00 C ATOM 379 C VAL A 27 13.328 -6.730 0.268 1.00 0.00 C ATOM 380 O VAL A 27 12.685 -7.347 1.117 1.00 0.00 O ATOM 381 CB VAL A 27 15.810 -6.755 0.576 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.874 -5.236 0.516 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.686 -7.235 2.015 1.00 0.00 C ATOM 0 H VAL A 27 14.938 -5.949 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 27 14.621 -8.374 -0.214 1.00 0.00 H new ATOM 0 HB VAL A 27 16.739 -7.149 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.706 -4.883 1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.019 -4.918 -0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.943 -4.817 0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.521 -6.850 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.749 -6.875 2.439 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.700 -8.325 2.038 1.00 0.00 H new ATOM 393 N SER A 28 12.936 -5.561 -0.227 1.00 0.00 N ATOM 394 CA SER A 28 11.701 -4.921 0.209 1.00 0.00 C ATOM 395 C SER A 28 10.487 -5.757 -0.183 1.00 0.00 C ATOM 396 O SER A 28 9.836 -5.490 -1.193 1.00 0.00 O ATOM 397 CB SER A 28 11.586 -3.521 -0.396 1.00 0.00 C ATOM 398 OG SER A 28 12.863 -2.999 -0.720 1.00 0.00 O ATOM 0 H SER A 28 13.456 -5.037 -0.931 1.00 0.00 H new ATOM 0 HA SER A 28 11.728 -4.839 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.967 -3.559 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.086 -2.857 0.309 1.00 0.00 H new ATOM 0 HG SER A 28 12.762 -2.104 -1.107 1.00 0.00 H new ATOM 404 N SER A 29 10.188 -6.771 0.623 1.00 0.00 N ATOM 405 CA SER A 29 9.052 -7.647 0.361 1.00 0.00 C ATOM 406 C SER A 29 7.854 -7.256 1.220 1.00 0.00 C ATOM 407 O SER A 29 7.586 -7.877 2.249 1.00 0.00 O ATOM 408 CB SER A 29 9.432 -9.104 0.628 1.00 0.00 C ATOM 409 OG SER A 29 10.172 -9.226 1.830 1.00 0.00 O ATOM 0 H SER A 29 10.717 -7.006 1.463 1.00 0.00 H new ATOM 0 HA SER A 29 8.775 -7.538 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.530 -9.713 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.020 -9.488 -0.205 1.00 0.00 H new ATOM 0 HG SER A 29 9.658 -8.843 2.571 1.00 0.00 H new ATOM 415 N HIS A 30 7.136 -6.223 0.791 1.00 0.00 N ATOM 416 CA HIS A 30 5.966 -5.750 1.522 1.00 0.00 C ATOM 417 C HIS A 30 4.679 -6.171 0.820 1.00 0.00 C ATOM 418 O HIS A 30 4.713 -6.850 -0.207 1.00 0.00 O ATOM 419 CB HIS A 30 6.008 -4.228 1.663 1.00 0.00 C ATOM 420 CG HIS A 30 7.065 -3.744 2.607 1.00 0.00 C ATOM 421 ND1 HIS A 30 6.838 -2.768 3.555 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.362 -4.107 2.747 1.00 0.00 C ATOM 423 CE1 HIS A 30 7.950 -2.551 4.236 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.888 -3.352 3.766 1.00 0.00 N ATOM 0 H HIS A 30 7.344 -5.698 -0.058 1.00 0.00 H new ATOM 0 HA HIS A 30 5.982 -6.201 2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.178 -3.785 0.682 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.036 -3.876 2.008 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.885 -4.852 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.070 -1.840 5.040 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.849 -3.402 4.105 1.00 0.00 H new ATOM 433 N TYR A 31 3.544 -5.765 1.380 1.00 0.00 N ATOM 434 CA TYR A 31 2.246 -6.100 0.808 1.00 0.00 C ATOM 435 C TYR A 31 1.183 -5.097 1.246 1.00 0.00 C ATOM 436 O TYR A 31 1.393 -4.323 2.180 1.00 0.00 O ATOM 437 CB TYR A 31 1.831 -7.513 1.223 1.00 0.00 C ATOM 438 CG TYR A 31 2.564 -8.604 0.475 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.734 -9.156 0.983 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.087 -9.081 -0.739 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.406 -10.153 0.303 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.754 -10.079 -1.425 1.00 0.00 C ATOM 443 CZ TYR A 31 3.913 -10.610 -0.900 1.00 0.00 C ATOM 444 OH TYR A 31 4.579 -11.603 -1.581 1.00 0.00 O ATOM 0 H TYR A 31 3.498 -5.203 2.230 1.00 0.00 H new ATOM 0 HA TYR A 31 2.334 -6.059 -0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.007 -7.635 2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.759 -7.630 1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.124 -8.800 1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.180 -8.666 -1.154 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.313 -10.572 0.712 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.369 -10.441 -2.367 1.00 0.00 H new ATOM 0 HH TYR A 31 4.099 -11.810 -2.410 1.00 0.00 H new ATOM 454 N CYS A 32 0.042 -5.117 0.565 1.00 0.00 N ATOM 455 CA CYS A 32 -1.053 -4.211 0.883 1.00 0.00 C ATOM 456 C CYS A 32 -2.157 -4.940 1.640 1.00 0.00 C ATOM 457 O CYS A 32 -2.710 -5.927 1.155 1.00 0.00 O ATOM 458 CB CYS A 32 -1.618 -3.591 -0.396 1.00 0.00 C ATOM 459 SG CYS A 32 -0.753 -2.080 -0.935 1.00 0.00 S ATOM 0 H CYS A 32 -0.147 -5.751 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.663 -3.417 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.571 -4.329 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.671 -3.358 -0.239 1.00 0.00 H new ATOM 464 N THR A 33 -2.474 -4.445 2.832 1.00 0.00 N ATOM 465 CA THR A 33 -3.514 -5.048 3.659 1.00 0.00 C ATOM 466 C THR A 33 -4.908 -4.753 3.103 1.00 0.00 C ATOM 467 O THR A 33 -5.904 -5.281 3.598 1.00 0.00 O ATOM 468 CB THR A 33 -3.408 -4.540 5.098 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.571 -4.875 5.836 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.220 -3.041 5.193 1.00 0.00 C ATOM 0 H THR A 33 -2.026 -3.628 3.247 1.00 0.00 H new ATOM 0 HA THR A 33 -3.365 -6.128 3.647 1.00 0.00 H new ATOM 0 HB THR A 33 -2.524 -5.027 5.510 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.197 -5.359 5.258 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.152 -2.748 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.303 -2.756 4.677 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.069 -2.538 4.730 1.00 0.00 H new ATOM 478 N GLY A 34 -4.975 -3.911 2.074 1.00 0.00 N ATOM 479 CA GLY A 34 -6.254 -3.572 1.476 1.00 0.00 C ATOM 480 C GLY A 34 -7.177 -2.838 2.432 1.00 0.00 C ATOM 481 O GLY A 34 -8.389 -2.798 2.223 1.00 0.00 O ATOM 0 H GLY A 34 -4.168 -3.459 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.085 -2.953 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.743 -4.484 1.135 1.00 0.00 H new ATOM 485 N ARG A 35 -6.606 -2.254 3.482 1.00 0.00 N ATOM 486 CA ARG A 35 -7.392 -1.518 4.467 1.00 0.00 C ATOM 487 C ARG A 35 -7.036 -0.033 4.452 1.00 0.00 C ATOM 488 O ARG A 35 -7.879 0.820 4.731 1.00 0.00 O ATOM 489 CB ARG A 35 -7.170 -2.098 5.867 1.00 0.00 C ATOM 490 CG ARG A 35 -5.770 -1.861 6.413 1.00 0.00 C ATOM 491 CD ARG A 35 -5.774 -0.846 7.544 1.00 0.00 C ATOM 492 NE ARG A 35 -4.423 -0.434 7.915 1.00 0.00 N ATOM 493 CZ ARG A 35 -4.152 0.416 8.904 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.135 0.945 9.622 1.00 0.00 N ATOM 495 NH2 ARG A 35 -2.894 0.737 9.175 1.00 0.00 N ATOM 0 H ARG A 35 -5.604 -2.276 3.672 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.445 -1.621 4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.896 -1.660 6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.363 -3.170 5.841 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.354 -2.803 6.770 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.121 -1.510 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.350 0.029 7.243 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.274 -1.274 8.413 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.641 -0.820 7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.104 0.701 9.418 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.921 1.595 10.378 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.135 0.333 8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.686 1.388 9.932 1.00 0.00 H new ATOM 509 N SER A 36 -5.783 0.266 4.125 1.00 0.00 N ATOM 510 CA SER A 36 -5.313 1.646 4.072 1.00 0.00 C ATOM 511 C SER A 36 -4.112 1.768 3.141 1.00 0.00 C ATOM 512 O SER A 36 -3.318 0.836 3.014 1.00 0.00 O ATOM 513 CB SER A 36 -4.941 2.136 5.472 1.00 0.00 C ATOM 514 OG SER A 36 -6.053 2.735 6.115 1.00 0.00 O ATOM 0 H SER A 36 -5.074 -0.429 3.892 1.00 0.00 H new ATOM 0 HA SER A 36 -6.120 2.267 3.684 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.579 1.299 6.069 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.125 2.856 5.404 1.00 0.00 H new ATOM 0 HG SER A 36 -6.876 2.283 5.835 1.00 0.00 H new ATOM 520 N CYS A 37 -3.983 2.920 2.490 1.00 0.00 N ATOM 521 CA CYS A 37 -2.874 3.151 1.572 1.00 0.00 C ATOM 522 C CYS A 37 -1.565 3.363 2.330 1.00 0.00 C ATOM 523 O CYS A 37 -0.481 3.215 1.765 1.00 0.00 O ATOM 524 CB CYS A 37 -3.158 4.359 0.677 1.00 0.00 C ATOM 525 SG CYS A 37 -2.008 4.520 -0.729 1.00 0.00 S ATOM 0 H CYS A 37 -4.629 3.704 2.581 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.771 2.263 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.176 4.285 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.109 5.266 1.280 1.00 0.00 H new ATOM 530 N GLU A 38 -1.670 3.709 3.610 1.00 0.00 N ATOM 531 CA GLU A 38 -0.491 3.938 4.437 1.00 0.00 C ATOM 532 C GLU A 38 0.400 2.700 4.469 1.00 0.00 C ATOM 533 O GLU A 38 0.248 1.835 5.332 1.00 0.00 O ATOM 534 CB GLU A 38 -0.907 4.318 5.860 1.00 0.00 C ATOM 535 CG GLU A 38 -1.215 5.797 6.029 1.00 0.00 C ATOM 536 CD GLU A 38 -0.778 6.333 7.378 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.290 6.975 7.443 1.00 0.00 O ATOM 538 OE2 GLU A 38 -1.506 6.110 8.369 1.00 0.00 O ATOM 0 H GLU A 38 -2.558 3.837 4.096 1.00 0.00 H new ATOM 0 HA GLU A 38 0.075 4.760 3.999 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.786 3.738 6.140 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.110 4.040 6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.717 6.360 5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.286 5.957 5.908 1.00 0.00 H new ATOM 545 N CYS A 39 1.331 2.622 3.522 1.00 0.00 N ATOM 546 CA CYS A 39 2.247 1.490 3.439 1.00 0.00 C ATOM 547 C CYS A 39 3.023 1.318 4.746 1.00 0.00 C ATOM 548 O CYS A 39 3.888 2.130 5.072 1.00 0.00 O ATOM 549 CB CYS A 39 3.223 1.684 2.274 1.00 0.00 C ATOM 550 SG CYS A 39 2.820 0.698 0.796 1.00 0.00 S ATOM 0 H CYS A 39 1.470 3.330 2.801 1.00 0.00 H new ATOM 0 HA CYS A 39 1.658 0.589 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.241 2.739 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.228 1.425 2.608 1.00 0.00 H new ATOM 555 N PRO A 40 2.724 0.254 5.515 1.00 0.00 N ATOM 556 CA PRO A 40 3.403 -0.012 6.788 1.00 0.00 C ATOM 557 C PRO A 40 4.922 -0.009 6.647 1.00 0.00 C ATOM 558 O PRO A 40 5.452 0.094 5.540 1.00 0.00 O ATOM 559 CB PRO A 40 2.906 -1.406 7.175 1.00 0.00 C ATOM 560 CG PRO A 40 1.588 -1.540 6.494 1.00 0.00 C ATOM 561 CD PRO A 40 1.707 -0.770 5.208 1.00 0.00 C ATOM 0 HA PRO A 40 3.184 0.754 7.532 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.601 -2.179 6.848 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.805 -1.505 8.256 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.353 -2.587 6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.786 -1.142 7.115 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.019 -1.411 4.383 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.757 -0.319 4.920 1.00 0.00 H new ATOM 569 N SER A 41 5.616 -0.123 7.774 1.00 0.00 N ATOM 570 CA SER A 41 7.074 -0.133 7.776 1.00 0.00 C ATOM 571 C SER A 41 7.608 -1.562 7.762 1.00 0.00 C ATOM 572 O SER A 41 8.672 -1.832 7.205 1.00 0.00 O ATOM 573 CB SER A 41 7.609 0.611 9.000 1.00 0.00 C ATOM 574 OG SER A 41 7.684 2.006 8.757 1.00 0.00 O ATOM 0 H SER A 41 5.192 -0.210 8.698 1.00 0.00 H new ATOM 0 HA SER A 41 7.417 0.373 6.874 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.961 0.422 9.856 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.597 0.230 9.258 1.00 0.00 H new ATOM 0 HG SER A 41 8.027 2.459 9.555 1.00 0.00 H new ATOM 580 N TYR A 42 6.862 -2.473 8.378 1.00 0.00 N ATOM 581 CA TYR A 42 7.260 -3.875 8.436 1.00 0.00 C ATOM 582 C TYR A 42 7.051 -4.557 7.086 1.00 0.00 C ATOM 583 O TYR A 42 6.152 -4.191 6.329 1.00 0.00 O ATOM 584 CB TYR A 42 6.466 -4.607 9.519 1.00 0.00 C ATOM 585 CG TYR A 42 4.974 -4.374 9.440 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.198 -5.034 8.496 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.343 -3.494 10.310 1.00 0.00 C ATOM 588 CE1 TYR A 42 2.834 -4.823 8.420 1.00 0.00 C ATOM 589 CE2 TYR A 42 2.979 -3.279 10.241 1.00 0.00 C ATOM 590 CZ TYR A 42 2.230 -3.945 9.295 1.00 0.00 C ATOM 591 OH TYR A 42 0.872 -3.733 9.223 1.00 0.00 O ATOM 0 H TYR A 42 5.979 -2.266 8.844 1.00 0.00 H new ATOM 0 HA TYR A 42 8.321 -3.916 8.683 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.663 -5.676 9.441 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.824 -4.288 10.498 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.668 -5.723 7.810 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.927 -2.970 11.052 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.245 -5.343 7.679 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.503 -2.592 10.925 1.00 0.00 H new ATOM 0 HH TYR A 42 0.605 -3.087 9.910 1.00 0.00 H new ATOM 601 N PRO A 43 7.882 -5.564 6.767 1.00 0.00 N ATOM 602 CA PRO A 43 7.783 -6.298 5.501 1.00 0.00 C ATOM 603 C PRO A 43 6.541 -7.179 5.438 1.00 0.00 C ATOM 604 O PRO A 43 6.024 -7.465 4.357 1.00 0.00 O ATOM 605 CB PRO A 43 9.049 -7.157 5.488 1.00 0.00 C ATOM 606 CG PRO A 43 9.401 -7.334 6.924 1.00 0.00 C ATOM 607 CD PRO A 43 8.982 -6.065 7.613 1.00 0.00 C ATOM 0 HA PRO A 43 7.699 -5.627 4.646 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.871 -8.117 5.003 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.854 -6.667 4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.887 -8.196 7.348 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.470 -7.509 7.045 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.650 -6.253 8.634 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.802 -5.350 7.671 1.00 0.00 H new ATOM 615 N GLY A 44 6.065 -7.607 6.602 1.00 0.00 N ATOM 616 CA GLY A 44 4.887 -8.452 6.657 1.00 0.00 C ATOM 617 C GLY A 44 4.859 -9.330 7.892 1.00 0.00 C ATOM 618 O GLY A 44 3.951 -10.182 7.996 1.00 0.00 O ATOM 619 OXT GLY A 44 5.746 -9.168 8.756 1.00 0.00 O ATOM 0 H GLY A 44 6.474 -7.384 7.509 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.994 -7.827 6.640 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.853 -9.081 5.767 1.00 0.00 H new