USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 6 ASN : amide:sc= 0.822 K(o=-0.25,f=-7!) USER MOD Set 1.2: A 40 ASN : amide:sc= -1.07 K(o=-0.25,f=-1.4) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00648 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= 1.71 (180deg=-0.408) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= -0.356 (180deg=-0.542) USER MOD Single : A 16 TYR OH : rot -87:sc= 0.239 USER MOD Single : A 18 SER OG : rot 80:sc= 1.26 USER MOD Single : A 22 THR OG1 : rot 106:sc= 1.29 USER MOD Single : A 29 SER OG : rot -8:sc= 1.2 USER MOD Single : A 33 ASN : amide:sc= -1.79 K(o=-1.8,f=-4.1) USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0.747 (180deg=0.579) USER MOD Single : A 47 TYR OH : rot -97:sc= 0.542 USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 5.460 10.338 5.888 1.00 0.00 N ATOM 15 CA ARG A 2 5.728 9.178 5.057 1.00 0.00 C ATOM 16 C ARG A 2 5.473 7.901 5.849 1.00 0.00 C ATOM 17 O ARG A 2 6.209 7.578 6.784 1.00 0.00 O ATOM 18 CB ARG A 2 7.172 9.209 4.546 1.00 0.00 C ATOM 19 CG ARG A 2 7.452 8.211 3.434 1.00 0.00 C ATOM 20 CD ARG A 2 8.890 8.307 2.945 1.00 0.00 C ATOM 21 NE ARG A 2 9.225 9.646 2.446 1.00 0.00 N ATOM 22 CZ ARG A 2 8.789 10.155 1.288 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.070 9.416 0.455 1.00 0.00 N ATOM 24 NH2 ARG A 2 9.101 11.403 0.951 1.00 0.00 N ATOM 0 HA ARG A 2 5.058 9.199 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.398 10.213 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.846 9.009 5.379 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.256 7.201 3.793 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.771 8.392 2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.566 8.047 3.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.050 7.576 2.152 1.00 0.00 H new ATOM 0 HE ARG A 2 9.832 10.229 3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.845 8.450 0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.742 9.813 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.673 11.972 1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.769 11.791 0.068 1.00 0.00 H new ATOM 37 N ILE A 3 4.425 7.184 5.473 1.00 0.00 N ATOM 38 CA ILE A 3 4.059 5.948 6.145 1.00 0.00 C ATOM 39 C ILE A 3 4.954 4.800 5.692 1.00 0.00 C ATOM 40 O ILE A 3 5.304 4.690 4.517 1.00 0.00 O ATOM 41 CB ILE A 3 2.569 5.591 5.911 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.202 4.282 6.617 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.257 5.503 4.422 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.735 3.923 6.518 1.00 0.00 C ATOM 0 H ILE A 3 3.810 7.440 4.701 1.00 0.00 H new ATOM 0 HA ILE A 3 4.203 6.104 7.214 1.00 0.00 H new ATOM 0 HB ILE A 3 1.963 6.390 6.339 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.794 3.472 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.477 4.358 7.669 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.205 5.251 4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.465 6.463 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.877 4.732 3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.554 2.984 7.042 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.136 4.713 6.971 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.457 3.813 5.470 1.00 0.00 H new ATOM 56 N ALA A 4 5.328 3.955 6.636 1.00 0.00 N ATOM 57 CA ALA A 4 6.191 2.822 6.347 1.00 0.00 C ATOM 58 C ALA A 4 5.374 1.603 5.936 1.00 0.00 C ATOM 59 O ALA A 4 4.801 0.912 6.778 1.00 0.00 O ATOM 60 CB ALA A 4 7.059 2.499 7.554 1.00 0.00 C ATOM 0 H ALA A 4 5.047 4.032 7.613 1.00 0.00 H new ATOM 0 HA ALA A 4 6.838 3.091 5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.700 1.648 7.324 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.676 3.363 7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.423 2.254 8.404 1.00 0.00 H new ATOM 66 N THR A 5 5.333 1.353 4.633 1.00 0.00 N ATOM 67 CA THR A 5 4.601 0.227 4.073 1.00 0.00 C ATOM 68 C THR A 5 4.781 0.221 2.555 1.00 0.00 C ATOM 69 O THR A 5 5.570 1.004 2.023 1.00 0.00 O ATOM 70 CB THR A 5 3.095 0.292 4.440 1.00 0.00 C ATOM 71 OG1 THR A 5 2.416 -0.897 4.014 1.00 0.00 O ATOM 72 CG2 THR A 5 2.428 1.509 3.814 1.00 0.00 C ATOM 0 H THR A 5 5.807 1.927 3.935 1.00 0.00 H new ATOM 0 HA THR A 5 4.999 -0.696 4.495 1.00 0.00 H new ATOM 0 HB THR A 5 3.027 0.374 5.525 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.468 -0.837 4.256 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.373 1.528 4.089 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.913 2.416 4.175 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.519 1.456 2.729 1.00 0.00 H new ATOM 80 N ASN A 6 4.046 -0.640 1.864 1.00 0.00 N ATOM 81 CA ASN A 6 4.115 -0.720 0.409 1.00 0.00 C ATOM 82 C ASN A 6 2.887 -1.428 -0.145 1.00 0.00 C ATOM 83 O ASN A 6 1.834 -1.433 0.486 1.00 0.00 O ATOM 84 CB ASN A 6 5.397 -1.420 -0.067 1.00 0.00 C ATOM 85 CG ASN A 6 5.636 -2.780 0.564 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.743 -3.625 0.631 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.862 -3.007 0.998 1.00 0.00 N ATOM 0 H ASN A 6 3.392 -1.297 2.289 1.00 0.00 H new ATOM 0 HA ASN A 6 4.138 0.301 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.353 -1.537 -1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.250 -0.777 0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.099 -3.911 1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.572 -2.279 0.923 1.00 0.00 H new ATOM 94 N CYS A 7 3.022 -2.020 -1.323 1.00 0.00 N ATOM 95 CA CYS A 7 1.913 -2.722 -1.955 1.00 0.00 C ATOM 96 C CYS A 7 1.588 -4.011 -1.203 1.00 0.00 C ATOM 97 O CYS A 7 0.445 -4.257 -0.836 1.00 0.00 O ATOM 98 CB CYS A 7 2.260 -3.050 -3.409 1.00 0.00 C ATOM 99 SG CYS A 7 3.358 -1.833 -4.213 1.00 0.00 S ATOM 0 H CYS A 7 3.889 -2.028 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 7 1.039 -2.072 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.736 -4.030 -3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.336 -3.123 -3.983 1.00 0.00 H new ATOM 104 N CYS A 8 2.608 -4.832 -0.986 1.00 0.00 N ATOM 105 CA CYS A 8 2.442 -6.108 -0.295 1.00 0.00 C ATOM 106 C CYS A 8 2.015 -5.917 1.160 1.00 0.00 C ATOM 107 O CYS A 8 1.163 -6.647 1.663 1.00 0.00 O ATOM 108 CB CYS A 8 3.745 -6.912 -0.362 1.00 0.00 C ATOM 109 SG CYS A 8 3.658 -8.549 0.433 1.00 0.00 S ATOM 0 H CYS A 8 3.565 -4.637 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 8 1.648 -6.658 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.024 -7.043 -1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.540 -6.334 0.110 1.00 0.00 H new ATOM 114 N ALA A 9 2.618 -4.944 1.831 1.00 0.00 N ATOM 115 CA ALA A 9 2.310 -4.666 3.231 1.00 0.00 C ATOM 116 C ALA A 9 0.999 -3.899 3.386 1.00 0.00 C ATOM 117 O ALA A 9 0.374 -3.925 4.446 1.00 0.00 O ATOM 118 CB ALA A 9 3.451 -3.890 3.870 1.00 0.00 C ATOM 0 H ALA A 9 3.326 -4.331 1.428 1.00 0.00 H new ATOM 0 HA ALA A 9 2.191 -5.623 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.213 -3.687 4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.367 -4.478 3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.592 -2.948 3.340 1.00 0.00 H new ATOM 124 N GLY A 10 0.608 -3.197 2.333 1.00 0.00 N ATOM 125 CA GLY A 10 -0.605 -2.406 2.363 1.00 0.00 C ATOM 126 C GLY A 10 -1.872 -3.233 2.459 1.00 0.00 C ATOM 127 O GLY A 10 -1.946 -4.348 1.937 1.00 0.00 O ATOM 0 H GLY A 10 1.116 -3.161 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.562 -1.724 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.650 -1.792 1.463 1.00 0.00 H new ATOM 131 N THR A 11 -2.876 -2.671 3.115 1.00 0.00 N ATOM 132 CA THR A 11 -4.162 -3.330 3.281 1.00 0.00 C ATOM 133 C THR A 11 -4.965 -3.290 1.977 1.00 0.00 C ATOM 134 O THR A 11 -4.948 -2.286 1.263 1.00 0.00 O ATOM 135 CB THR A 11 -4.969 -2.653 4.404 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.130 -2.468 5.552 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.183 -3.486 4.792 1.00 0.00 C ATOM 0 H THR A 11 -2.822 -1.748 3.546 1.00 0.00 H new ATOM 0 HA THR A 11 -3.976 -4.370 3.548 1.00 0.00 H new ATOM 0 HB THR A 11 -5.320 -1.688 4.037 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.643 -2.036 6.266 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.732 -2.981 5.587 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.832 -3.609 3.925 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.856 -4.465 5.142 1.00 0.00 H new ATOM 145 N LYS A 12 -5.664 -4.389 1.678 1.00 0.00 N ATOM 146 CA LYS A 12 -6.479 -4.495 0.465 1.00 0.00 C ATOM 147 C LYS A 12 -7.411 -3.302 0.301 1.00 0.00 C ATOM 148 O LYS A 12 -8.034 -2.851 1.263 1.00 0.00 O ATOM 149 CB LYS A 12 -7.314 -5.777 0.489 1.00 0.00 C ATOM 150 CG LYS A 12 -6.544 -7.017 0.080 1.00 0.00 C ATOM 151 CD LYS A 12 -7.404 -8.271 0.165 1.00 0.00 C ATOM 152 CE LYS A 12 -7.727 -8.649 1.606 1.00 0.00 C ATOM 153 NZ LYS A 12 -8.251 -10.040 1.708 1.00 0.00 N ATOM 0 H LYS A 12 -5.681 -5.223 2.265 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.789 -4.516 -0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.711 -5.922 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.168 -5.655 -0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.176 -6.897 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.671 -7.131 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.332 -8.111 -0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.886 -9.099 -0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.830 -8.553 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.463 -7.953 2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.080 -10.406 2.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.273 -10.041 1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.766 -10.645 1.015 1.00 0.00 H new ATOM 166 N GLY A 13 -7.504 -2.801 -0.923 1.00 0.00 N ATOM 167 CA GLY A 13 -8.364 -1.670 -1.204 1.00 0.00 C ATOM 168 C GLY A 13 -7.689 -0.340 -0.943 1.00 0.00 C ATOM 169 O GLY A 13 -7.914 0.629 -1.672 1.00 0.00 O ATOM 0 H GLY A 13 -6.996 -3.161 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.683 -1.712 -2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.263 -1.742 -0.592 1.00 0.00 H new ATOM 173 N CYS A 14 -6.865 -0.288 0.096 1.00 0.00 N ATOM 174 CA CYS A 14 -6.159 0.933 0.445 1.00 0.00 C ATOM 175 C CYS A 14 -5.132 1.258 -0.626 1.00 0.00 C ATOM 176 O CYS A 14 -4.237 0.464 -0.900 1.00 0.00 O ATOM 177 CB CYS A 14 -5.476 0.785 1.803 1.00 0.00 C ATOM 178 SG CYS A 14 -4.798 2.338 2.469 1.00 0.00 S ATOM 0 H CYS A 14 -6.671 -1.079 0.710 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.878 1.749 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.194 0.379 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.669 0.058 1.714 1.00 0.00 H new ATOM 183 N LYS A 15 -5.275 2.420 -1.234 1.00 0.00 N ATOM 184 CA LYS A 15 -4.365 2.846 -2.287 1.00 0.00 C ATOM 185 C LYS A 15 -3.299 3.779 -1.736 1.00 0.00 C ATOM 186 O LYS A 15 -3.611 4.817 -1.156 1.00 0.00 O ATOM 187 CB LYS A 15 -5.149 3.515 -3.416 1.00 0.00 C ATOM 188 CG LYS A 15 -5.940 2.524 -4.255 1.00 0.00 C ATOM 189 CD LYS A 15 -6.827 3.214 -5.276 1.00 0.00 C ATOM 190 CE LYS A 15 -7.376 2.222 -6.291 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.995 1.033 -5.639 1.00 0.00 N ATOM 0 H LYS A 15 -6.014 3.089 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.860 1.968 -2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.832 4.250 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.457 4.058 -4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.250 1.855 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.555 1.907 -3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.653 3.711 -4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.258 3.988 -5.791 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.118 2.718 -6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.571 1.895 -6.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.400 0.410 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.270 0.514 -5.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.747 1.344 -4.992 1.00 0.00 H new ATOM 204 N TYR A 16 -2.042 3.398 -1.908 1.00 0.00 N ATOM 205 CA TYR A 16 -0.933 4.194 -1.411 1.00 0.00 C ATOM 206 C TYR A 16 -0.291 5.009 -2.531 1.00 0.00 C ATOM 207 O TYR A 16 -0.031 4.505 -3.631 1.00 0.00 O ATOM 208 CB TYR A 16 0.099 3.297 -0.721 1.00 0.00 C ATOM 209 CG TYR A 16 -0.484 2.480 0.413 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.199 1.315 0.162 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.328 2.879 1.735 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.741 0.573 1.194 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.871 2.143 2.772 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.576 0.991 2.495 1.00 0.00 C ATOM 215 OH TYR A 16 -2.125 0.257 3.526 1.00 0.00 O ATOM 0 H TYR A 16 -1.766 2.542 -2.388 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.322 4.899 -0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.536 2.623 -1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.909 3.916 -0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.333 0.984 -0.857 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.227 3.779 1.956 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.292 -0.331 0.981 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.744 2.469 3.794 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.050 0.544 3.676 1.00 0.00 H new ATOM 225 N PHE A 17 -0.052 6.277 -2.238 1.00 0.00 N ATOM 226 CA PHE A 17 0.544 7.195 -3.193 1.00 0.00 C ATOM 227 C PHE A 17 1.832 7.781 -2.628 1.00 0.00 C ATOM 228 O PHE A 17 2.068 7.755 -1.408 1.00 0.00 O ATOM 229 CB PHE A 17 -0.397 8.366 -3.519 1.00 0.00 C ATOM 230 CG PHE A 17 -1.792 8.005 -3.968 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.657 7.303 -3.142 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.244 8.396 -5.218 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.939 6.997 -3.555 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.524 8.089 -5.638 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.373 7.389 -4.805 1.00 0.00 C ATOM 0 H PHE A 17 -0.265 6.697 -1.333 1.00 0.00 H new ATOM 0 HA PHE A 17 0.741 6.623 -4.100 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.476 8.996 -2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.067 8.969 -4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.324 6.992 -2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.587 8.948 -5.873 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.602 6.451 -2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.860 8.397 -6.617 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.374 7.149 -5.130 1.00 0.00 H new ATOM 245 N SER A 18 2.644 8.338 -3.509 1.00 0.00 N ATOM 246 CA SER A 18 3.879 8.970 -3.106 1.00 0.00 C ATOM 247 C SER A 18 3.628 10.418 -2.722 1.00 0.00 C ATOM 248 O SER A 18 2.619 11.013 -3.110 1.00 0.00 O ATOM 249 CB SER A 18 4.927 8.874 -4.215 1.00 0.00 C ATOM 250 OG SER A 18 4.317 8.801 -5.488 1.00 0.00 O ATOM 0 H SER A 18 2.465 8.363 -4.513 1.00 0.00 H new ATOM 0 HA SER A 18 4.267 8.444 -2.234 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.585 9.742 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.550 7.994 -4.056 1.00 0.00 H new ATOM 0 HG SER A 18 4.043 9.698 -5.772 1.00 0.00 H new ATOM 256 N ASP A 19 4.548 10.966 -1.953 1.00 0.00 N ATOM 257 CA ASP A 19 4.476 12.344 -1.482 1.00 0.00 C ATOM 258 C ASP A 19 4.435 13.322 -2.638 1.00 0.00 C ATOM 259 O ASP A 19 3.884 14.416 -2.518 1.00 0.00 O ATOM 260 CB ASP A 19 5.661 12.649 -0.566 1.00 0.00 C ATOM 261 CG ASP A 19 6.996 12.177 -1.115 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.117 10.974 -1.449 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.948 12.977 -1.148 1.00 0.00 O ATOM 0 H ASP A 19 5.377 10.466 -1.632 1.00 0.00 H new ATOM 0 HA ASP A 19 3.551 12.460 -0.917 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.709 13.724 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.490 12.179 0.403 1.00 0.00 H new ATOM 268 N ASP A 20 5.011 12.915 -3.754 1.00 0.00 N ATOM 269 CA ASP A 20 5.033 13.754 -4.953 1.00 0.00 C ATOM 270 C ASP A 20 3.607 13.997 -5.463 1.00 0.00 C ATOM 271 O ASP A 20 3.295 15.076 -5.968 1.00 0.00 O ATOM 272 CB ASP A 20 5.901 13.128 -6.058 1.00 0.00 C ATOM 273 CG ASP A 20 5.156 12.109 -6.901 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.593 11.157 -6.327 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.133 12.257 -8.136 1.00 0.00 O ATOM 0 H ASP A 20 5.471 12.011 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 20 5.477 14.712 -4.683 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.279 13.919 -6.706 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.767 12.649 -5.602 1.00 0.00 H new ATOM 280 N GLY A 21 2.744 12.993 -5.316 1.00 0.00 N ATOM 281 CA GLY A 21 1.367 13.123 -5.754 1.00 0.00 C ATOM 282 C GLY A 21 0.947 12.025 -6.715 1.00 0.00 C ATOM 283 O GLY A 21 -0.220 11.947 -7.105 1.00 0.00 O ATOM 0 H GLY A 21 2.977 12.091 -4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.711 13.108 -4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.234 14.091 -6.236 1.00 0.00 H new ATOM 287 N THR A 22 1.890 11.184 -7.106 1.00 0.00 N ATOM 288 CA THR A 22 1.607 10.101 -8.037 1.00 0.00 C ATOM 289 C THR A 22 1.171 8.829 -7.304 1.00 0.00 C ATOM 290 O THR A 22 1.633 8.540 -6.199 1.00 0.00 O ATOM 291 CB THR A 22 2.841 9.803 -8.917 1.00 0.00 C ATOM 292 OG1 THR A 22 3.293 11.013 -9.539 1.00 0.00 O ATOM 293 CG2 THR A 22 2.521 8.778 -9.998 1.00 0.00 C ATOM 0 H THR A 22 2.860 11.229 -6.793 1.00 0.00 H new ATOM 0 HA THR A 22 0.784 10.426 -8.674 1.00 0.00 H new ATOM 0 HB THR A 22 3.620 9.394 -8.273 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.117 11.317 -9.103 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.412 8.592 -10.598 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.197 7.847 -9.532 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.725 9.160 -10.638 1.00 0.00 H new ATOM 301 N PHE A 23 0.283 8.069 -7.932 1.00 0.00 N ATOM 302 CA PHE A 23 -0.202 6.822 -7.359 1.00 0.00 C ATOM 303 C PHE A 23 0.883 5.759 -7.466 1.00 0.00 C ATOM 304 O PHE A 23 1.415 5.520 -8.549 1.00 0.00 O ATOM 305 CB PHE A 23 -1.471 6.360 -8.085 1.00 0.00 C ATOM 306 CG PHE A 23 -1.998 5.029 -7.618 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.173 4.769 -6.268 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.315 4.039 -8.532 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.655 3.547 -5.841 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.799 2.815 -8.111 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.969 2.569 -6.763 1.00 0.00 C ATOM 0 H PHE A 23 -0.117 8.297 -8.842 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.446 6.982 -6.309 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.248 7.113 -7.951 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.264 6.302 -9.154 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.930 5.530 -5.542 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.182 4.226 -9.587 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.786 3.357 -4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.044 2.052 -8.835 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.347 1.613 -6.431 1.00 0.00 H new ATOM 321 N VAL A 24 1.218 5.134 -6.349 1.00 0.00 N ATOM 322 CA VAL A 24 2.249 4.113 -6.351 1.00 0.00 C ATOM 323 C VAL A 24 1.652 2.717 -6.499 1.00 0.00 C ATOM 324 O VAL A 24 1.943 2.015 -7.467 1.00 0.00 O ATOM 325 CB VAL A 24 3.111 4.182 -5.076 1.00 0.00 C ATOM 326 CG1 VAL A 24 4.130 3.051 -5.047 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.815 5.525 -4.984 1.00 0.00 C ATOM 0 H VAL A 24 0.795 5.314 -5.438 1.00 0.00 H new ATOM 0 HA VAL A 24 2.887 4.309 -7.212 1.00 0.00 H new ATOM 0 HB VAL A 24 2.451 4.071 -4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.726 3.122 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.611 2.093 -5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.784 3.128 -5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.420 5.557 -4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.458 5.659 -5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.073 6.323 -4.954 1.00 0.00 H new ATOM 337 N CYS A 25 0.822 2.320 -5.541 1.00 0.00 N ATOM 338 CA CYS A 25 0.196 1.003 -5.569 1.00 0.00 C ATOM 339 C CYS A 25 -0.718 0.817 -4.369 1.00 0.00 C ATOM 340 O CYS A 25 -0.507 1.420 -3.318 1.00 0.00 O ATOM 341 CB CYS A 25 1.258 -0.102 -5.564 1.00 0.00 C ATOM 342 SG CYS A 25 2.343 -0.080 -4.097 1.00 0.00 S ATOM 0 H CYS A 25 0.567 2.891 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.391 0.936 -6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.761 -1.070 -5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.872 -0.006 -6.459 1.00 0.00 H new ATOM 347 N GLU A 26 -1.722 -0.028 -4.522 1.00 0.00 N ATOM 348 CA GLU A 26 -2.642 -0.307 -3.440 1.00 0.00 C ATOM 349 C GLU A 26 -2.231 -1.583 -2.718 1.00 0.00 C ATOM 350 O GLU A 26 -1.452 -2.380 -3.244 1.00 0.00 O ATOM 351 CB GLU A 26 -4.084 -0.385 -3.944 1.00 0.00 C ATOM 352 CG GLU A 26 -4.272 -1.175 -5.224 1.00 0.00 C ATOM 353 CD GLU A 26 -5.621 -0.898 -5.847 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.652 -1.184 -5.202 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.665 -0.336 -6.956 1.00 0.00 O ATOM 0 H GLU A 26 -1.919 -0.532 -5.387 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.598 0.516 -2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.702 -0.831 -3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.453 0.628 -4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.483 -0.919 -5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.178 -2.240 -5.014 1.00 0.00 H new ATOM 362 N GLY A 27 -2.727 -1.743 -1.502 1.00 0.00 N ATOM 363 CA GLY A 27 -2.388 -2.895 -0.696 1.00 0.00 C ATOM 364 C GLY A 27 -2.904 -4.207 -1.253 1.00 0.00 C ATOM 365 O GLY A 27 -4.051 -4.297 -1.696 1.00 0.00 O ATOM 0 H GLY A 27 -3.366 -1.086 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.304 -2.953 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.789 -2.755 0.308 1.00 0.00 H new ATOM 369 N GLU A 28 -2.047 -5.221 -1.227 1.00 0.00 N ATOM 370 CA GLU A 28 -2.401 -6.539 -1.730 1.00 0.00 C ATOM 371 C GLU A 28 -2.329 -7.596 -0.626 1.00 0.00 C ATOM 372 O GLU A 28 -2.311 -8.790 -0.916 1.00 0.00 O ATOM 373 CB GLU A 28 -1.463 -6.941 -2.874 1.00 0.00 C ATOM 374 CG GLU A 28 -0.034 -7.201 -2.419 1.00 0.00 C ATOM 375 CD GLU A 28 0.788 -7.954 -3.443 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.289 -8.962 -3.989 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.959 -7.582 -3.668 1.00 0.00 O ATOM 0 H GLU A 28 -1.098 -5.153 -0.860 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.427 -6.486 -2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.852 -7.838 -3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.459 -6.152 -3.626 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.451 -6.249 -2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.053 -7.769 -1.489 1.00 0.00 H new ATOM 384 N SER A 29 -2.292 -7.168 0.637 1.00 0.00 N ATOM 385 CA SER A 29 -2.230 -8.118 1.748 1.00 0.00 C ATOM 386 C SER A 29 -3.428 -9.057 1.707 1.00 0.00 C ATOM 387 O SER A 29 -4.573 -8.602 1.701 1.00 0.00 O ATOM 388 CB SER A 29 -2.193 -7.389 3.094 1.00 0.00 C ATOM 389 OG SER A 29 -0.953 -6.739 3.298 1.00 0.00 O ATOM 0 H SER A 29 -2.304 -6.186 0.913 1.00 0.00 H new ATOM 0 HA SER A 29 -1.313 -8.698 1.642 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.000 -6.657 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.368 -8.102 3.900 1.00 0.00 H new ATOM 0 HG SER A 29 -0.326 -7.001 2.592 1.00 0.00 H new ATOM 395 N ASP A 30 -3.152 -10.360 1.661 1.00 0.00 N ATOM 396 CA ASP A 30 -4.198 -11.387 1.597 1.00 0.00 C ATOM 397 C ASP A 30 -4.949 -11.315 0.259 1.00 0.00 C ATOM 398 O ASP A 30 -6.148 -11.024 0.206 1.00 0.00 O ATOM 399 CB ASP A 30 -5.175 -11.250 2.777 1.00 0.00 C ATOM 400 CG ASP A 30 -6.333 -12.233 2.718 1.00 0.00 C ATOM 401 OD1 ASP A 30 -6.212 -13.275 2.041 1.00 0.00 O ATOM 402 OD2 ASP A 30 -7.381 -11.938 3.338 1.00 0.00 O ATOM 0 H ASP A 30 -2.203 -10.735 1.667 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.718 -12.363 1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.630 -11.397 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.571 -10.234 2.796 1.00 0.00 H new ATOM 407 N PRO A 31 -4.263 -11.586 -0.860 1.00 0.00 N ATOM 408 CA PRO A 31 -4.874 -11.562 -2.175 1.00 0.00 C ATOM 409 C PRO A 31 -5.465 -12.924 -2.527 1.00 0.00 C ATOM 410 O PRO A 31 -5.318 -13.408 -3.652 1.00 0.00 O ATOM 411 CB PRO A 31 -3.705 -11.212 -3.099 1.00 0.00 C ATOM 412 CG PRO A 31 -2.455 -11.584 -2.354 1.00 0.00 C ATOM 413 CD PRO A 31 -2.846 -11.955 -0.941 1.00 0.00 C ATOM 0 HA PRO A 31 -5.701 -10.856 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -3.775 -11.759 -4.039 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.709 -10.151 -3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.955 -12.420 -2.843 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.752 -10.751 -2.349 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.698 -13.018 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.249 -11.414 -0.206 1.00 0.00 H new ATOM 421 N ARG A 32 -6.110 -13.540 -1.534 1.00 0.00 N ATOM 422 CA ARG A 32 -6.710 -14.863 -1.680 1.00 0.00 C ATOM 423 C ARG A 32 -5.601 -15.892 -1.891 1.00 0.00 C ATOM 424 O ARG A 32 -5.749 -16.864 -2.633 1.00 0.00 O ATOM 425 CB ARG A 32 -7.722 -14.887 -2.835 1.00 0.00 C ATOM 426 CG ARG A 32 -8.611 -16.122 -2.849 1.00 0.00 C ATOM 427 CD ARG A 32 -9.579 -16.097 -4.019 1.00 0.00 C ATOM 428 NE ARG A 32 -10.431 -17.288 -4.049 1.00 0.00 N ATOM 429 CZ ARG A 32 -11.379 -17.505 -4.962 1.00 0.00 C ATOM 430 NH1 ARG A 32 -11.599 -16.611 -5.921 1.00 0.00 N ATOM 431 NH2 ARG A 32 -12.107 -18.617 -4.915 1.00 0.00 N ATOM 0 H ARG A 32 -6.230 -13.133 -0.606 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.259 -15.112 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.351 -13.999 -2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.182 -14.829 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.992 -17.017 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.169 -16.181 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.203 -15.206 -3.955 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.019 -16.028 -4.952 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.291 -17.995 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.042 -15.757 -5.960 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.324 -16.779 -6.618 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.941 -19.305 -4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.832 -18.782 -5.614 1.00 0.00 H new ATOM 444 N ASN A 33 -4.486 -15.652 -1.214 1.00 0.00 N ATOM 445 CA ASN A 33 -3.314 -16.515 -1.279 1.00 0.00 C ATOM 446 C ASN A 33 -2.326 -16.092 -0.192 1.00 0.00 C ATOM 447 O ASN A 33 -2.432 -14.987 0.339 1.00 0.00 O ATOM 448 CB ASN A 33 -2.664 -16.475 -2.677 1.00 0.00 C ATOM 449 CG ASN A 33 -2.052 -15.132 -3.034 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.057 -14.712 -2.453 1.00 0.00 O ATOM 451 ND2 ASN A 33 -2.645 -14.451 -4.001 1.00 0.00 N ATOM 0 H ASN A 33 -4.369 -14.847 -0.599 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.618 -17.547 -1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.890 -17.241 -2.729 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.416 -16.730 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.276 -13.544 -4.286 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.471 -14.833 -4.461 1.00 0.00 H new ATOM 458 N PRO A 34 -1.387 -16.977 0.187 1.00 0.00 N ATOM 459 CA PRO A 34 -0.403 -16.701 1.249 1.00 0.00 C ATOM 460 C PRO A 34 0.600 -15.586 0.919 1.00 0.00 C ATOM 461 O PRO A 34 1.785 -15.848 0.710 1.00 0.00 O ATOM 462 CB PRO A 34 0.328 -18.038 1.418 1.00 0.00 C ATOM 463 CG PRO A 34 0.127 -18.751 0.128 1.00 0.00 C ATOM 464 CD PRO A 34 -1.229 -18.336 -0.363 1.00 0.00 C ATOM 0 HA PRO A 34 -0.905 -16.339 2.146 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.387 -17.886 1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.080 -18.609 2.252 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.902 -18.484 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.179 -19.831 0.266 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.281 -18.338 -1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.009 -19.008 -0.006 1.00 0.00 H new ATOM 472 N LYS A 35 0.131 -14.344 0.906 1.00 0.00 N ATOM 473 CA LYS A 35 0.998 -13.202 0.641 1.00 0.00 C ATOM 474 C LYS A 35 0.734 -12.078 1.634 1.00 0.00 C ATOM 475 O LYS A 35 -0.406 -11.641 1.811 1.00 0.00 O ATOM 476 CB LYS A 35 0.826 -12.671 -0.784 1.00 0.00 C ATOM 477 CG LYS A 35 1.676 -13.388 -1.821 1.00 0.00 C ATOM 478 CD LYS A 35 1.748 -12.594 -3.116 1.00 0.00 C ATOM 479 CE LYS A 35 2.453 -11.259 -2.908 1.00 0.00 C ATOM 480 NZ LYS A 35 2.413 -10.406 -4.124 1.00 0.00 N ATOM 0 H LYS A 35 -0.845 -14.102 1.076 1.00 0.00 H new ATOM 0 HA LYS A 35 2.023 -13.554 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.223 -12.756 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.074 -11.610 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.681 -13.541 -1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.258 -14.375 -2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.278 -13.174 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.741 -12.421 -3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.985 -10.728 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.491 -11.438 -2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.003 -9.563 -3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.775 -10.944 -4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.433 -10.114 -4.311 1.00 0.00 H new ATOM 493 N ALA A 36 1.806 -11.620 2.265 1.00 0.00 N ATOM 494 CA ALA A 36 1.757 -10.544 3.243 1.00 0.00 C ATOM 495 C ALA A 36 3.178 -10.138 3.598 1.00 0.00 C ATOM 496 O ALA A 36 4.046 -10.997 3.749 1.00 0.00 O ATOM 497 CB ALA A 36 1.001 -10.976 4.495 1.00 0.00 C ATOM 0 H ALA A 36 2.744 -11.990 2.110 1.00 0.00 H new ATOM 0 HA ALA A 36 1.226 -9.695 2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.980 -10.153 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.019 -11.251 4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.502 -11.834 4.945 1.00 0.00 H new ATOM 503 N CYS A 37 3.429 -8.843 3.708 1.00 0.00 N ATOM 504 CA CYS A 37 4.771 -8.365 4.022 1.00 0.00 C ATOM 505 C CYS A 37 4.768 -7.384 5.198 1.00 0.00 C ATOM 506 O CYS A 37 5.148 -6.225 5.039 1.00 0.00 O ATOM 507 CB CYS A 37 5.387 -7.694 2.789 1.00 0.00 C ATOM 508 SG CYS A 37 5.477 -8.761 1.312 1.00 0.00 S ATOM 0 H CYS A 37 2.731 -8.109 3.587 1.00 0.00 H new ATOM 0 HA CYS A 37 5.369 -9.229 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.804 -6.806 2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.393 -7.356 3.039 1.00 0.00 H new ATOM 513 N PRO A 38 4.356 -7.827 6.403 1.00 0.00 N ATOM 514 CA PRO A 38 4.320 -6.973 7.597 1.00 0.00 C ATOM 515 C PRO A 38 5.713 -6.737 8.190 1.00 0.00 C ATOM 516 O PRO A 38 5.908 -6.819 9.401 1.00 0.00 O ATOM 517 CB PRO A 38 3.442 -7.759 8.588 1.00 0.00 C ATOM 518 CG PRO A 38 2.931 -8.947 7.835 1.00 0.00 C ATOM 519 CD PRO A 38 3.903 -9.185 6.718 1.00 0.00 C ATOM 0 HA PRO A 38 3.935 -5.980 7.367 1.00 0.00 H new ATOM 0 HB2 PRO A 38 4.019 -8.068 9.460 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.619 -7.144 8.952 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.863 -9.820 8.484 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.930 -8.760 7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.728 -9.827 7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.429 -9.664 5.862 1.00 0.00 H new ATOM 527 N ARG A 39 6.671 -6.444 7.320 1.00 0.00 N ATOM 528 CA ARG A 39 8.048 -6.191 7.725 1.00 0.00 C ATOM 529 C ARG A 39 8.836 -5.680 6.522 1.00 0.00 C ATOM 530 O ARG A 39 9.954 -6.117 6.249 1.00 0.00 O ATOM 531 CB ARG A 39 8.689 -7.470 8.282 1.00 0.00 C ATOM 532 CG ARG A 39 9.992 -7.231 9.030 1.00 0.00 C ATOM 533 CD ARG A 39 10.577 -8.530 9.557 1.00 0.00 C ATOM 534 NE ARG A 39 11.836 -8.315 10.273 1.00 0.00 N ATOM 535 CZ ARG A 39 12.550 -9.291 10.833 1.00 0.00 C ATOM 536 NH1 ARG A 39 12.128 -10.551 10.766 1.00 0.00 N ATOM 537 NH2 ARG A 39 13.686 -9.007 11.463 1.00 0.00 N ATOM 0 H ARG A 39 6.516 -6.375 6.314 1.00 0.00 H new ATOM 0 HA ARG A 39 8.060 -5.438 8.513 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.981 -7.957 8.952 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.875 -8.160 7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.711 -6.750 8.367 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.816 -6.547 9.860 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.858 -9.007 10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.745 -9.215 8.726 1.00 0.00 H new ATOM 0 HE ARG A 39 12.188 -7.361 10.348 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.256 -10.772 10.285 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.676 -11.296 11.195 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.011 -8.042 11.518 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.232 -9.754 11.891 1.00 0.00 H new ATOM 550 N ASN A 40 8.227 -4.757 5.795 1.00 0.00 N ATOM 551 CA ASN A 40 8.835 -4.177 4.606 1.00 0.00 C ATOM 552 C ASN A 40 8.167 -2.841 4.308 1.00 0.00 C ATOM 553 O ASN A 40 6.962 -2.696 4.506 1.00 0.00 O ATOM 554 CB ASN A 40 8.669 -5.128 3.415 1.00 0.00 C ATOM 555 CG ASN A 40 9.437 -4.689 2.178 1.00 0.00 C ATOM 556 OD1 ASN A 40 9.023 -4.968 1.058 1.00 0.00 O ATOM 557 ND2 ASN A 40 10.577 -4.039 2.369 1.00 0.00 N ATOM 0 H ASN A 40 7.300 -4.389 6.011 1.00 0.00 H new ATOM 0 HA ASN A 40 9.900 -4.021 4.778 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.003 -6.124 3.706 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.610 -5.206 3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 40 11.142 -3.754 1.569 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.889 -3.824 3.316 1.00 0.00 H new ATOM 564 N ALA A 41 8.941 -1.868 3.853 1.00 0.00 N ATOM 565 CA ALA A 41 8.403 -0.551 3.557 1.00 0.00 C ATOM 566 C ALA A 41 9.078 0.061 2.340 1.00 0.00 C ATOM 567 O ALA A 41 10.302 0.014 2.209 1.00 0.00 O ATOM 568 CB ALA A 41 8.568 0.362 4.760 1.00 0.00 C ATOM 0 H ALA A 41 9.942 -1.966 3.681 1.00 0.00 H new ATOM 0 HA ALA A 41 7.342 -0.663 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.162 1.347 4.528 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.035 -0.059 5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.626 0.455 5.004 1.00 0.00 H new ATOM 574 N ASP A 42 8.272 0.644 1.468 1.00 0.00 N ATOM 575 CA ASP A 42 8.767 1.292 0.265 1.00 0.00 C ATOM 576 C ASP A 42 8.922 2.784 0.485 1.00 0.00 C ATOM 577 O ASP A 42 7.989 3.452 0.924 1.00 0.00 O ATOM 578 CB ASP A 42 7.826 1.045 -0.915 1.00 0.00 C ATOM 579 CG ASP A 42 8.214 -0.166 -1.736 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.417 -0.479 -1.798 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.328 -0.750 -2.393 1.00 0.00 O ATOM 0 H ASP A 42 7.258 0.681 1.574 1.00 0.00 H new ATOM 0 HA ASP A 42 9.742 0.862 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.810 0.914 -0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.818 1.926 -1.557 1.00 0.00 H new ATOM 586 N PRO A 43 10.104 3.332 0.167 1.00 0.00 N ATOM 587 CA PRO A 43 10.383 4.764 0.320 1.00 0.00 C ATOM 588 C PRO A 43 9.442 5.616 -0.524 1.00 0.00 C ATOM 589 O PRO A 43 9.173 6.773 -0.205 1.00 0.00 O ATOM 590 CB PRO A 43 11.828 4.912 -0.175 1.00 0.00 C ATOM 591 CG PRO A 43 12.403 3.538 -0.116 1.00 0.00 C ATOM 592 CD PRO A 43 11.260 2.599 -0.369 1.00 0.00 C ATOM 0 HA PRO A 43 10.242 5.100 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.858 5.308 -1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.391 5.602 0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.186 3.410 -0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.857 3.347 0.856 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.143 2.382 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.402 1.644 0.137 1.00 0.00 H new ATOM 600 N ARG A 44 8.947 5.024 -1.607 1.00 0.00 N ATOM 601 CA ARG A 44 8.031 5.702 -2.515 1.00 0.00 C ATOM 602 C ARG A 44 6.687 5.951 -1.836 1.00 0.00 C ATOM 603 O ARG A 44 6.028 6.951 -2.098 1.00 0.00 O ATOM 604 CB ARG A 44 7.813 4.871 -3.785 1.00 0.00 C ATOM 605 CG ARG A 44 9.099 4.389 -4.442 1.00 0.00 C ATOM 606 CD ARG A 44 8.819 3.617 -5.730 1.00 0.00 C ATOM 607 NE ARG A 44 7.825 2.554 -5.543 1.00 0.00 N ATOM 608 CZ ARG A 44 8.003 1.470 -4.778 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.186 1.220 -4.220 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.004 0.616 -4.600 1.00 0.00 N ATOM 0 H ARG A 44 9.169 4.066 -1.878 1.00 0.00 H new ATOM 0 HA ARG A 44 8.478 6.658 -2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.197 4.006 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 44 7.252 5.467 -4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.738 5.244 -4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.646 3.752 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.467 4.309 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.748 3.181 -6.098 1.00 0.00 H new ATOM 0 HE ARG A 44 6.934 2.648 -6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.967 1.857 -4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.311 0.391 -3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.102 0.786 -5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.137 -0.211 -4.018 1.00 0.00 H new ATOM 623 N ILE A 45 6.285 5.029 -0.973 1.00 0.00 N ATOM 624 CA ILE A 45 5.017 5.148 -0.268 1.00 0.00 C ATOM 625 C ILE A 45 5.083 6.238 0.795 1.00 0.00 C ATOM 626 O ILE A 45 5.827 6.123 1.765 1.00 0.00 O ATOM 627 CB ILE A 45 4.625 3.816 0.410 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.542 2.686 -0.622 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.302 3.961 1.151 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.466 2.886 -1.665 1.00 0.00 C ATOM 0 H ILE A 45 6.819 4.190 -0.744 1.00 0.00 H new ATOM 0 HA ILE A 45 4.264 5.409 -1.011 1.00 0.00 H new ATOM 0 HB ILE A 45 5.399 3.562 1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.506 2.593 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.360 1.745 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.043 3.013 1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.396 4.732 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.519 4.242 0.446 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.471 2.045 -2.358 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.493 2.949 -1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.657 3.809 -2.213 1.00 0.00 H new ATOM 642 N ALA A 46 4.300 7.292 0.613 1.00 0.00 N ATOM 643 CA ALA A 46 4.276 8.379 1.574 1.00 0.00 C ATOM 644 C ALA A 46 2.977 8.367 2.362 1.00 0.00 C ATOM 645 O ALA A 46 2.969 8.608 3.564 1.00 0.00 O ATOM 646 CB ALA A 46 4.464 9.713 0.887 1.00 0.00 C ATOM 0 H ALA A 46 3.678 7.415 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 46 5.104 8.234 2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.442 10.511 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.424 9.724 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.662 9.867 0.165 1.00 0.00 H new ATOM 652 N TYR A 47 1.877 8.082 1.679 1.00 0.00 N ATOM 653 CA TYR A 47 0.574 8.042 2.330 1.00 0.00 C ATOM 654 C TYR A 47 -0.374 7.134 1.563 1.00 0.00 C ATOM 655 O TYR A 47 -0.195 6.910 0.368 1.00 0.00 O ATOM 656 CB TYR A 47 -0.010 9.459 2.462 1.00 0.00 C ATOM 657 CG TYR A 47 0.073 10.292 1.197 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.720 10.009 0.092 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.954 11.363 1.111 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.636 10.766 -1.060 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.043 12.126 -0.037 1.00 0.00 C ATOM 662 CZ TYR A 47 0.246 11.823 -1.119 1.00 0.00 C ATOM 663 OH TYR A 47 0.335 12.575 -2.266 1.00 0.00 O ATOM 0 H TYR A 47 1.860 7.876 0.680 1.00 0.00 H new ATOM 0 HA TYR A 47 0.700 7.635 3.333 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.055 9.382 2.763 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.515 9.982 3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.414 9.183 0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.581 11.603 1.957 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.259 10.531 -1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.733 12.955 -0.086 1.00 0.00 H new ATOM 0 HH TYR A 47 1.086 12.256 -2.809 1.00 0.00 H new ATOM 673 N GLY A 48 -1.370 6.599 2.251 1.00 0.00 N ATOM 674 CA GLY A 48 -2.309 5.713 1.604 1.00 0.00 C ATOM 675 C GLY A 48 -3.734 5.959 2.038 1.00 0.00 C ATOM 676 O GLY A 48 -4.013 6.110 3.228 1.00 0.00 O ATOM 0 H GLY A 48 -1.543 6.763 3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.236 5.838 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.039 4.680 1.824 1.00 0.00 H new ATOM 680 N ILE A 49 -4.634 5.992 1.070 1.00 0.00 N ATOM 681 CA ILE A 49 -6.042 6.207 1.340 1.00 0.00 C ATOM 682 C ILE A 49 -6.743 4.869 1.530 1.00 0.00 C ATOM 683 O ILE A 49 -7.012 4.151 0.561 1.00 0.00 O ATOM 684 CB ILE A 49 -6.724 6.988 0.195 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.970 8.293 -0.079 1.00 0.00 C ATOM 686 CG2 ILE A 49 -8.181 7.274 0.541 1.00 0.00 C ATOM 687 CD1 ILE A 49 -6.512 9.076 -1.257 1.00 0.00 C ATOM 0 H ILE A 49 -4.410 5.871 0.082 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.121 6.799 2.252 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.699 6.377 -0.708 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.011 8.920 0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.920 8.064 -0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.648 7.825 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.710 6.333 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.228 7.869 1.453 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.927 9.987 -1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.445 8.468 -2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -7.554 9.337 -1.072 1.00 0.00 H new ATOM 699 N CYS A 50 -7.017 4.529 2.779 1.00 0.00 N ATOM 700 CA CYS A 50 -7.675 3.273 3.098 1.00 0.00 C ATOM 701 C CYS A 50 -9.184 3.474 3.189 1.00 0.00 C ATOM 702 O CYS A 50 -9.664 4.273 3.995 1.00 0.00 O ATOM 703 CB CYS A 50 -7.139 2.705 4.417 1.00 0.00 C ATOM 704 SG CYS A 50 -5.350 2.315 4.423 1.00 0.00 S ATOM 0 H CYS A 50 -6.793 5.106 3.590 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.462 2.561 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.342 3.422 5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.694 1.798 4.656 1.00 0.00 H new ATOM 709 N PRO A 51 -9.956 2.756 2.360 1.00 0.00 N ATOM 710 CA PRO A 51 -11.415 2.861 2.354 1.00 0.00 C ATOM 711 C PRO A 51 -12.048 2.176 3.561 1.00 0.00 C ATOM 712 O PRO A 51 -11.651 1.075 3.941 1.00 0.00 O ATOM 713 CB PRO A 51 -11.814 2.151 1.060 1.00 0.00 C ATOM 714 CG PRO A 51 -10.723 1.169 0.813 1.00 0.00 C ATOM 715 CD PRO A 51 -9.465 1.789 1.364 1.00 0.00 C ATOM 0 HA PRO A 51 -11.753 3.896 2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.778 1.653 1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.906 2.856 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.936 0.219 1.304 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.620 0.961 -0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.817 1.040 1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.885 2.280 0.582 1.00 0.00 H new ATOM 723 N LEU A 52 -13.032 2.834 4.157 1.00 0.00 N ATOM 724 CA LEU A 52 -13.724 2.287 5.314 1.00 0.00 C ATOM 725 C LEU A 52 -14.831 1.340 4.870 1.00 0.00 C ATOM 726 O LEU A 52 -15.565 1.638 3.924 1.00 0.00 O ATOM 727 CB LEU A 52 -14.307 3.414 6.171 1.00 0.00 C ATOM 728 CG LEU A 52 -13.281 4.390 6.751 1.00 0.00 C ATOM 729 CD1 LEU A 52 -13.978 5.487 7.540 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.280 3.655 7.631 1.00 0.00 C ATOM 0 H LEU A 52 -13.369 3.749 3.857 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.005 1.729 5.914 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.019 3.977 5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -14.868 2.970 6.994 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.739 4.849 5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.234 6.172 7.946 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.655 6.033 6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -14.546 5.043 8.358 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.559 4.366 8.034 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -12.806 3.167 8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -11.757 2.904 7.038 1.00 0.00 H new ATOM 742 N ALA A 53 -14.945 0.211 5.555 1.00 0.00 N ATOM 743 CA ALA A 53 -15.954 -0.789 5.252 1.00 0.00 C ATOM 744 C ALA A 53 -16.069 -1.753 6.419 1.00 0.00 C ATOM 745 O ALA A 53 -15.254 -1.619 7.360 1.00 0.00 O ATOM 746 CB ALA A 53 -15.604 -1.539 3.972 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.961 -2.624 6.393 1.00 0.00 O ATOM 0 H ALA A 53 -14.339 -0.036 6.337 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.912 -0.294 5.097 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -16.373 -2.283 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -15.547 -0.835 3.142 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -14.642 -2.036 4.093 1.00 0.00 H new