USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 1 THR N :NH3+ -150:sc= 0.537 (180deg=0.231) USER MOD Single : A 1 THR OG1 : rot 114:sc= 1.13 USER MOD Single : A 2 THR OG1 : rot -140:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.1 K(o=-1.1,f=-6.8!) USER MOD Single : A 14 ASN : amide:sc= -0.087 K(o=-0.087,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 85:sc= 1.25 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -83:sc= 1.11 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 150:sc= -0.284 USER MOD Single : A 46 ASN : amide:sc= -3.24! C(o=-3.2!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.592 -0.660 7.296 1.00 0.00 N ATOM 2 CA THR A 1 -3.369 -2.038 6.809 1.00 0.00 C ATOM 3 C THR A 1 -3.454 -2.075 5.290 1.00 0.00 C ATOM 4 O THR A 1 -4.541 -2.022 4.714 1.00 0.00 O ATOM 5 CB THR A 1 -4.398 -3.015 7.424 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.704 -2.419 7.423 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.009 -3.389 8.844 1.00 0.00 C ATOM 0 H1 THR A 1 -3.066 -0.515 8.181 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.260 0.019 6.581 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.607 -0.513 7.469 1.00 0.00 H new ATOM 0 HA THR A 1 -2.373 -2.353 7.119 1.00 0.00 H new ATOM 0 HB THR A 1 -4.411 -3.921 6.817 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.289 -2.914 6.812 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.748 -4.077 9.255 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.030 -3.869 8.839 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.969 -2.490 9.459 1.00 0.00 H new ATOM 17 N THR A 2 -2.304 -2.145 4.637 1.00 0.00 N ATOM 18 CA THR A 2 -2.253 -2.027 3.193 1.00 0.00 C ATOM 19 C THR A 2 -1.413 -3.145 2.573 1.00 0.00 C ATOM 20 O THR A 2 -0.423 -3.583 3.161 1.00 0.00 O ATOM 21 CB THR A 2 -1.659 -0.662 2.806 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.894 0.279 3.866 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.290 -0.138 1.529 1.00 0.00 C ATOM 0 H THR A 2 -1.398 -2.283 5.085 1.00 0.00 H new ATOM 0 HA THR A 2 -3.270 -2.112 2.810 1.00 0.00 H new ATOM 0 HB THR A 2 -0.589 -0.787 2.642 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.131 1.150 3.484 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.853 0.828 1.277 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.107 -0.842 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.364 -0.023 1.674 1.00 0.00 H new ATOM 31 N CYS A 3 -1.833 -3.611 1.404 1.00 0.00 N ATOM 32 CA CYS A 3 -1.085 -4.610 0.651 1.00 0.00 C ATOM 33 C CYS A 3 -0.933 -4.135 -0.787 1.00 0.00 C ATOM 34 O CYS A 3 -1.928 -3.857 -1.464 1.00 0.00 O ATOM 35 CB CYS A 3 -1.795 -5.967 0.691 1.00 0.00 C ATOM 36 SG CYS A 3 -2.187 -6.556 2.375 1.00 0.00 S ATOM 0 H CYS A 3 -2.697 -3.309 0.953 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.101 -4.735 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.719 -5.898 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.167 -6.708 0.196 1.00 0.00 H new ATOM 41 N CYS A 4 0.299 -4.016 -1.249 1.00 0.00 N ATOM 42 CA CYS A 4 0.563 -3.415 -2.546 1.00 0.00 C ATOM 43 C CYS A 4 0.864 -4.473 -3.606 1.00 0.00 C ATOM 44 O CYS A 4 1.270 -5.588 -3.291 1.00 0.00 O ATOM 45 CB CYS A 4 1.711 -2.412 -2.422 1.00 0.00 C ATOM 46 SG CYS A 4 1.320 -0.979 -1.356 1.00 0.00 S ATOM 0 H CYS A 4 1.131 -4.326 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.333 -2.888 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.587 -2.923 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.977 -2.053 -3.416 1.00 0.00 H new ATOM 51 N PRO A 5 0.624 -4.143 -4.887 1.00 0.00 N ATOM 52 CA PRO A 5 0.861 -5.063 -6.004 1.00 0.00 C ATOM 53 C PRO A 5 2.338 -5.357 -6.231 1.00 0.00 C ATOM 54 O PRO A 5 2.837 -6.428 -5.886 1.00 0.00 O ATOM 55 CB PRO A 5 0.296 -4.318 -7.220 1.00 0.00 C ATOM 56 CG PRO A 5 -0.562 -3.240 -6.656 1.00 0.00 C ATOM 57 CD PRO A 5 0.065 -2.865 -5.348 1.00 0.00 C ATOM 0 HA PRO A 5 0.398 -6.031 -5.814 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.096 -3.904 -7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.281 -4.987 -7.858 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.607 -2.383 -7.328 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.585 -3.588 -6.514 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.837 -2.105 -5.471 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.667 -2.465 -4.646 1.00 0.00 H new ATOM 65 N SER A 6 3.020 -4.391 -6.822 1.00 0.00 N ATOM 66 CA SER A 6 4.426 -4.527 -7.153 1.00 0.00 C ATOM 67 C SER A 6 5.291 -4.012 -6.005 1.00 0.00 C ATOM 68 O SER A 6 4.880 -3.115 -5.268 1.00 0.00 O ATOM 69 CB SER A 6 4.719 -3.752 -8.441 1.00 0.00 C ATOM 70 OG SER A 6 5.911 -4.199 -9.066 1.00 0.00 O ATOM 0 H SER A 6 2.615 -3.493 -7.085 1.00 0.00 H new ATOM 0 HA SER A 6 4.663 -5.579 -7.309 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.883 -3.865 -9.131 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.804 -2.689 -8.214 1.00 0.00 H new ATOM 0 HG SER A 6 6.064 -3.683 -9.885 1.00 0.00 H new ATOM 76 N ILE A 7 6.486 -4.583 -5.869 1.00 0.00 N ATOM 77 CA ILE A 7 7.403 -4.234 -4.782 1.00 0.00 C ATOM 78 C ILE A 7 7.731 -2.738 -4.805 1.00 0.00 C ATOM 79 O ILE A 7 7.700 -2.066 -3.776 1.00 0.00 O ATOM 80 CB ILE A 7 8.726 -5.026 -4.896 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.446 -6.526 -5.028 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.619 -4.751 -3.690 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.681 -7.342 -5.345 1.00 0.00 C ATOM 0 H ILE A 7 6.846 -5.296 -6.504 1.00 0.00 H new ATOM 0 HA ILE A 7 6.904 -4.488 -3.847 1.00 0.00 H new ATOM 0 HB ILE A 7 9.249 -4.695 -5.793 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.008 -6.890 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.705 -6.682 -5.812 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.546 -5.317 -3.787 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.847 -3.686 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.103 -5.053 -2.779 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.411 -8.395 -5.425 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.108 -7.004 -6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.415 -7.215 -4.549 1.00 0.00 H new ATOM 95 N VAL A 8 8.044 -2.225 -5.992 1.00 0.00 N ATOM 96 CA VAL A 8 8.366 -0.809 -6.160 1.00 0.00 C ATOM 97 C VAL A 8 7.191 0.075 -5.745 1.00 0.00 C ATOM 98 O VAL A 8 7.376 1.115 -5.113 1.00 0.00 O ATOM 99 CB VAL A 8 8.767 -0.489 -7.619 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.062 0.994 -7.795 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.969 -1.323 -8.029 1.00 0.00 C ATOM 0 H VAL A 8 8.082 -2.769 -6.854 1.00 0.00 H new ATOM 0 HA VAL A 8 9.216 -0.596 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 8 7.926 -0.742 -8.265 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.341 1.189 -8.830 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.174 1.574 -7.543 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.882 1.282 -7.138 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.241 -1.088 -9.058 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.809 -1.099 -7.371 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.721 -2.382 -7.952 1.00 0.00 H new ATOM 111 N ALA A 9 5.981 -0.376 -6.072 1.00 0.00 N ATOM 112 CA ALA A 9 4.760 0.357 -5.740 1.00 0.00 C ATOM 113 C ALA A 9 4.453 0.263 -4.247 1.00 0.00 C ATOM 114 O ALA A 9 3.497 0.861 -3.754 1.00 0.00 O ATOM 115 CB ALA A 9 3.590 -0.172 -6.555 1.00 0.00 C ATOM 0 H ALA A 9 5.820 -1.251 -6.570 1.00 0.00 H new ATOM 0 HA ALA A 9 4.916 1.407 -5.988 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.687 0.382 -6.298 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.801 -0.049 -7.617 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.442 -1.229 -6.335 1.00 0.00 H new ATOM 121 N ARG A 10 5.264 -0.509 -3.544 1.00 0.00 N ATOM 122 CA ARG A 10 5.160 -0.634 -2.100 1.00 0.00 C ATOM 123 C ARG A 10 6.116 0.344 -1.423 1.00 0.00 C ATOM 124 O ARG A 10 5.758 1.028 -0.463 1.00 0.00 O ATOM 125 CB ARG A 10 5.510 -2.059 -1.681 1.00 0.00 C ATOM 126 CG ARG A 10 5.388 -2.313 -0.192 1.00 0.00 C ATOM 127 CD ARG A 10 6.260 -3.482 0.231 1.00 0.00 C ATOM 128 NE ARG A 10 5.862 -4.006 1.526 1.00 0.00 N ATOM 129 CZ ARG A 10 6.531 -3.812 2.654 1.00 0.00 C ATOM 130 NH1 ARG A 10 7.657 -3.104 2.661 1.00 0.00 N ATOM 131 NH2 ARG A 10 6.068 -4.337 3.779 1.00 0.00 N ATOM 0 H ARG A 10 6.012 -1.066 -3.957 1.00 0.00 H new ATOM 0 HA ARG A 10 4.138 -0.406 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.858 -2.753 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.531 -2.278 -1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.679 -1.419 0.359 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.348 -2.519 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.197 -4.273 -0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.302 -3.164 0.271 1.00 0.00 H new ATOM 0 HE ARG A 10 5.008 -4.562 1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.014 -2.704 1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.164 -2.961 3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.206 -4.883 3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.573 -4.195 4.654 1.00 0.00 H new ATOM 145 N SER A 11 7.334 0.408 -1.942 1.00 0.00 N ATOM 146 CA SER A 11 8.371 1.247 -1.362 1.00 0.00 C ATOM 147 C SER A 11 8.013 2.729 -1.462 1.00 0.00 C ATOM 148 O SER A 11 8.149 3.468 -0.486 1.00 0.00 O ATOM 149 CB SER A 11 9.705 0.964 -2.049 1.00 0.00 C ATOM 150 OG SER A 11 10.029 -0.414 -1.953 1.00 0.00 O ATOM 0 H SER A 11 7.628 -0.114 -2.767 1.00 0.00 H new ATOM 0 HA SER A 11 8.456 1.006 -0.302 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.651 1.259 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.492 1.562 -1.589 1.00 0.00 H new ATOM 0 HG SER A 11 10.886 -0.581 -2.399 1.00 0.00 H new ATOM 156 N ASN A 12 7.524 3.157 -2.623 1.00 0.00 N ATOM 157 CA ASN A 12 7.141 4.554 -2.809 1.00 0.00 C ATOM 158 C ASN A 12 5.887 4.871 -1.994 1.00 0.00 C ATOM 159 O ASN A 12 5.666 6.015 -1.591 1.00 0.00 O ATOM 160 CB ASN A 12 6.925 4.884 -4.295 1.00 0.00 C ATOM 161 CG ASN A 12 5.710 4.202 -4.906 1.00 0.00 C ATOM 162 OD1 ASN A 12 5.294 3.137 -4.468 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.147 4.808 -5.940 1.00 0.00 N ATOM 0 H ASN A 12 7.385 2.564 -3.441 1.00 0.00 H new ATOM 0 HA ASN A 12 7.959 5.180 -2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.818 5.963 -4.406 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.813 4.592 -4.855 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.339 4.388 -6.399 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.521 5.695 -6.277 1.00 0.00 H new ATOM 170 N PHE A 13 5.080 3.843 -1.747 1.00 0.00 N ATOM 171 CA PHE A 13 3.927 3.958 -0.866 1.00 0.00 C ATOM 172 C PHE A 13 4.387 4.225 0.562 1.00 0.00 C ATOM 173 O PHE A 13 3.854 5.099 1.244 1.00 0.00 O ATOM 174 CB PHE A 13 3.081 2.677 -0.922 1.00 0.00 C ATOM 175 CG PHE A 13 1.978 2.623 0.098 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.776 3.270 -0.127 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.148 1.928 1.285 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.235 3.226 0.813 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.141 1.881 2.227 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.052 2.531 1.991 1.00 0.00 C ATOM 0 H PHE A 13 5.207 2.914 -2.150 1.00 0.00 H new ATOM 0 HA PHE A 13 3.312 4.793 -1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.646 2.586 -1.917 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.735 1.816 -0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.627 3.815 -1.047 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.080 1.417 1.475 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.169 3.736 0.626 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.287 1.336 3.148 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.842 2.496 2.727 1.00 0.00 H new ATOM 190 N ASN A 14 5.396 3.475 0.997 1.00 0.00 N ATOM 191 CA ASN A 14 5.951 3.627 2.339 1.00 0.00 C ATOM 192 C ASN A 14 6.558 5.014 2.525 1.00 0.00 C ATOM 193 O ASN A 14 6.470 5.597 3.604 1.00 0.00 O ATOM 194 CB ASN A 14 7.003 2.547 2.616 1.00 0.00 C ATOM 195 CG ASN A 14 6.384 1.181 2.856 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.272 1.072 3.370 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.094 0.129 2.484 1.00 0.00 N ATOM 0 H ASN A 14 5.848 2.752 0.436 1.00 0.00 H new ATOM 0 HA ASN A 14 5.136 3.510 3.053 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.690 2.488 1.772 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.593 2.833 3.487 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.723 -0.811 2.620 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.013 0.258 2.061 1.00 0.00 H new ATOM 204 N VAL A 15 7.158 5.546 1.466 1.00 0.00 N ATOM 205 CA VAL A 15 7.712 6.897 1.502 1.00 0.00 C ATOM 206 C VAL A 15 6.587 7.926 1.631 1.00 0.00 C ATOM 207 O VAL A 15 6.713 8.918 2.345 1.00 0.00 O ATOM 208 CB VAL A 15 8.553 7.205 0.241 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.126 8.612 0.304 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.673 6.190 0.080 1.00 0.00 C ATOM 0 H VAL A 15 7.274 5.065 0.574 1.00 0.00 H new ATOM 0 HA VAL A 15 8.368 6.958 2.370 1.00 0.00 H new ATOM 0 HB VAL A 15 7.895 7.138 -0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.714 8.806 -0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.312 9.334 0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.764 8.706 1.183 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.252 6.426 -0.813 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.324 6.225 0.954 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.248 5.191 -0.016 1.00 0.00 H new ATOM 220 N CYS A 16 5.477 7.664 0.950 1.00 0.00 N ATOM 221 CA CYS A 16 4.307 8.536 1.013 1.00 0.00 C ATOM 222 C CYS A 16 3.661 8.462 2.398 1.00 0.00 C ATOM 223 O CYS A 16 3.004 9.403 2.848 1.00 0.00 O ATOM 224 CB CYS A 16 3.298 8.130 -0.070 1.00 0.00 C ATOM 225 SG CYS A 16 1.816 9.188 -0.166 1.00 0.00 S ATOM 0 H CYS A 16 5.362 6.851 0.345 1.00 0.00 H new ATOM 0 HA CYS A 16 4.622 9.564 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.800 8.142 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.983 7.103 0.113 1.00 0.00 H new ATOM 230 N ARG A 17 3.888 7.345 3.077 1.00 0.00 N ATOM 231 CA ARG A 17 3.318 7.098 4.395 1.00 0.00 C ATOM 232 C ARG A 17 4.155 7.775 5.488 1.00 0.00 C ATOM 233 O ARG A 17 3.740 7.849 6.644 1.00 0.00 O ATOM 234 CB ARG A 17 3.251 5.584 4.634 1.00 0.00 C ATOM 235 CG ARG A 17 2.546 5.161 5.917 1.00 0.00 C ATOM 236 CD ARG A 17 1.061 5.484 5.885 1.00 0.00 C ATOM 237 NE ARG A 17 0.348 4.842 6.992 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.222 5.500 8.002 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.141 6.822 8.077 1.00 0.00 N ATOM 240 NH2 ARG A 17 -0.860 4.830 8.956 1.00 0.00 N ATOM 0 H ARG A 17 4.472 6.585 2.730 1.00 0.00 H new ATOM 0 HA ARG A 17 2.314 7.521 4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.742 5.121 3.789 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.267 5.189 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.681 4.090 6.068 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.008 5.663 6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.921 6.564 5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.636 5.154 4.937 1.00 0.00 H new ATOM 0 HE ARG A 17 0.283 3.824 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.361 7.344 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.580 7.317 8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.914 3.812 8.916 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.296 5.334 9.729 1.00 0.00 H new ATOM 254 N LEU A 18 5.329 8.275 5.109 1.00 0.00 N ATOM 255 CA LEU A 18 6.232 8.927 6.059 1.00 0.00 C ATOM 256 C LEU A 18 5.659 10.279 6.526 1.00 0.00 C ATOM 257 O LEU A 18 5.578 10.524 7.731 1.00 0.00 O ATOM 258 CB LEU A 18 7.636 9.093 5.442 1.00 0.00 C ATOM 259 CG LEU A 18 8.810 9.195 6.434 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.786 10.511 7.198 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.795 8.018 7.398 1.00 0.00 C ATOM 0 H LEU A 18 5.679 8.242 4.151 1.00 0.00 H new ATOM 0 HA LEU A 18 6.325 8.290 6.939 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.821 8.247 4.779 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.633 9.989 4.822 1.00 0.00 H new ATOM 0 HG LEU A 18 9.734 9.166 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.629 10.547 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.857 11.341 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.855 10.589 7.759 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.631 8.105 8.092 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.859 8.017 7.956 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.885 7.087 6.837 1.00 0.00 H new ATOM 273 N PRO A 19 5.256 11.187 5.601 1.00 0.00 N ATOM 274 CA PRO A 19 4.625 12.452 5.979 1.00 0.00 C ATOM 275 C PRO A 19 3.177 12.245 6.422 1.00 0.00 C ATOM 276 O PRO A 19 2.714 11.109 6.552 1.00 0.00 O ATOM 277 CB PRO A 19 4.673 13.296 4.690 1.00 0.00 C ATOM 278 CG PRO A 19 5.483 12.510 3.713 1.00 0.00 C ATOM 279 CD PRO A 19 5.375 11.078 4.142 1.00 0.00 C ATOM 0 HA PRO A 19 5.132 12.925 6.820 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.669 13.480 4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.125 14.270 4.878 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.107 12.643 2.699 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.522 12.840 3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.508 10.587 3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.252 10.500 3.849 1.00 0.00 H new ATOM 287 N GLY A 20 2.451 13.338 6.622 1.00 0.00 N ATOM 288 CA GLY A 20 1.071 13.244 7.061 1.00 0.00 C ATOM 289 C GLY A 20 0.116 12.967 5.917 1.00 0.00 C ATOM 290 O GLY A 20 -0.919 13.623 5.789 1.00 0.00 O ATOM 0 H GLY A 20 2.794 14.289 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.983 12.451 7.804 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.785 14.174 7.552 1.00 0.00 H new ATOM 294 N THR A 21 0.459 11.997 5.087 1.00 0.00 N ATOM 295 CA THR A 21 -0.374 11.632 3.957 1.00 0.00 C ATOM 296 C THR A 21 -1.191 10.386 4.289 1.00 0.00 C ATOM 297 O THR A 21 -0.634 9.369 4.708 1.00 0.00 O ATOM 298 CB THR A 21 0.483 11.364 2.705 1.00 0.00 C ATOM 299 OG1 THR A 21 1.601 12.265 2.683 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.341 11.555 1.441 1.00 0.00 C ATOM 0 H THR A 21 1.313 11.446 5.176 1.00 0.00 H new ATOM 0 HA THR A 21 -1.046 12.465 3.750 1.00 0.00 H new ATOM 0 HB THR A 21 0.838 10.334 2.743 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.145 12.091 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.282 11.361 0.568 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.183 10.862 1.447 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.714 12.579 1.401 1.00 0.00 H new ATOM 308 N PRO A 22 -2.525 10.461 4.136 1.00 0.00 N ATOM 309 CA PRO A 22 -3.429 9.339 4.428 1.00 0.00 C ATOM 310 C PRO A 22 -3.101 8.084 3.620 1.00 0.00 C ATOM 311 O PRO A 22 -2.654 8.173 2.472 1.00 0.00 O ATOM 312 CB PRO A 22 -4.808 9.875 4.028 1.00 0.00 C ATOM 313 CG PRO A 22 -4.673 11.358 4.081 1.00 0.00 C ATOM 314 CD PRO A 22 -3.258 11.653 3.679 1.00 0.00 C ATOM 0 HA PRO A 22 -3.355 9.031 5.471 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.088 9.539 3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.582 9.524 4.711 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.380 11.840 3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.882 11.734 5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.166 11.794 2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.886 12.561 4.153 1.00 0.00 H new ATOM 322 N GLU A 23 -3.343 6.919 4.224 1.00 0.00 N ATOM 323 CA GLU A 23 -3.101 5.637 3.567 1.00 0.00 C ATOM 324 C GLU A 23 -3.826 5.575 2.230 1.00 0.00 C ATOM 325 O GLU A 23 -3.241 5.213 1.212 1.00 0.00 O ATOM 326 CB GLU A 23 -3.576 4.474 4.446 1.00 0.00 C ATOM 327 CG GLU A 23 -2.840 4.342 5.767 1.00 0.00 C ATOM 328 CD GLU A 23 -3.347 3.177 6.593 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.981 2.021 6.294 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.118 3.408 7.544 1.00 0.00 O ATOM 0 H GLU A 23 -3.709 6.839 5.173 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.027 5.549 3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.640 4.599 4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.465 3.544 3.888 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.775 4.213 5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.952 5.265 6.337 1.00 0.00 H new ATOM 337 N ALA A 24 -5.100 5.956 2.249 1.00 0.00 N ATOM 338 CA ALA A 24 -5.950 5.901 1.066 1.00 0.00 C ATOM 339 C ALA A 24 -5.365 6.711 -0.083 1.00 0.00 C ATOM 340 O ALA A 24 -5.348 6.258 -1.229 1.00 0.00 O ATOM 341 CB ALA A 24 -7.346 6.398 1.408 1.00 0.00 C ATOM 0 H ALA A 24 -5.570 6.310 3.082 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.007 4.863 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.976 6.354 0.519 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.775 5.769 2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.289 7.427 1.762 1.00 0.00 H new ATOM 347 N LEU A 25 -4.879 7.906 0.232 1.00 0.00 N ATOM 348 CA LEU A 25 -4.285 8.785 -0.759 1.00 0.00 C ATOM 349 C LEU A 25 -3.093 8.101 -1.427 1.00 0.00 C ATOM 350 O LEU A 25 -3.035 7.982 -2.653 1.00 0.00 O ATOM 351 CB LEU A 25 -3.848 10.092 -0.086 1.00 0.00 C ATOM 352 CG LEU A 25 -3.899 11.343 -0.966 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.669 12.591 -0.125 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.875 11.271 -2.089 1.00 0.00 C ATOM 0 H LEU A 25 -4.887 8.288 1.178 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.023 9.011 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.480 10.258 0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.828 9.968 0.278 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.890 11.395 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.708 13.473 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.443 12.662 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.691 12.532 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.937 12.174 -2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.875 11.187 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.079 10.400 -2.712 1.00 0.00 H new ATOM 366 N CYS A 26 -2.160 7.628 -0.610 1.00 0.00 N ATOM 367 CA CYS A 26 -0.951 6.993 -1.117 1.00 0.00 C ATOM 368 C CYS A 26 -1.270 5.684 -1.834 1.00 0.00 C ATOM 369 O CYS A 26 -0.635 5.341 -2.831 1.00 0.00 O ATOM 370 CB CYS A 26 0.028 6.735 0.029 1.00 0.00 C ATOM 371 SG CYS A 26 0.456 8.221 0.991 1.00 0.00 S ATOM 0 H CYS A 26 -2.218 7.672 0.407 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.493 7.671 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.403 5.992 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.942 6.304 -0.379 1.00 0.00 H new ATOM 376 N ALA A 27 -2.262 4.959 -1.327 1.00 0.00 N ATOM 377 CA ALA A 27 -2.647 3.674 -1.896 1.00 0.00 C ATOM 378 C ALA A 27 -3.249 3.844 -3.284 1.00 0.00 C ATOM 379 O ALA A 27 -2.965 3.066 -4.191 1.00 0.00 O ATOM 380 CB ALA A 27 -3.628 2.960 -0.978 1.00 0.00 C ATOM 0 H ALA A 27 -2.816 5.242 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.747 3.066 -1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.906 2.002 -1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.162 2.793 -0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.520 3.573 -0.851 1.00 0.00 H new ATOM 386 N THR A 28 -4.064 4.874 -3.449 1.00 0.00 N ATOM 387 CA THR A 28 -4.720 5.131 -4.725 1.00 0.00 C ATOM 388 C THR A 28 -3.693 5.393 -5.831 1.00 0.00 C ATOM 389 O THR A 28 -3.776 4.811 -6.916 1.00 0.00 O ATOM 390 CB THR A 28 -5.690 6.326 -4.625 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.626 6.111 -3.556 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.450 6.521 -5.929 1.00 0.00 C ATOM 0 H THR A 28 -4.288 5.547 -2.716 1.00 0.00 H new ATOM 0 HA THR A 28 -5.291 4.238 -4.978 1.00 0.00 H new ATOM 0 HB THR A 28 -5.103 7.222 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.231 6.409 -2.710 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.127 7.370 -5.832 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.743 6.711 -6.737 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.025 5.622 -6.153 1.00 0.00 H new ATOM 400 N TYR A 29 -2.711 6.243 -5.535 1.00 0.00 N ATOM 401 CA TYR A 29 -1.681 6.613 -6.507 1.00 0.00 C ATOM 402 C TYR A 29 -0.797 5.420 -6.878 1.00 0.00 C ATOM 403 O TYR A 29 -0.310 5.319 -8.003 1.00 0.00 O ATOM 404 CB TYR A 29 -0.820 7.752 -5.946 1.00 0.00 C ATOM 405 CG TYR A 29 0.270 8.229 -6.884 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.033 8.986 -8.007 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.604 7.927 -6.637 1.00 0.00 C ATOM 408 CE1 TYR A 29 0.964 9.427 -8.858 1.00 0.00 C ATOM 409 CE2 TYR A 29 2.604 8.364 -7.482 1.00 0.00 C ATOM 410 CZ TYR A 29 2.280 9.114 -8.590 1.00 0.00 C ATOM 411 OH TYR A 29 3.273 9.555 -9.437 1.00 0.00 O ATOM 0 H TYR A 29 -2.606 6.691 -4.625 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.183 6.947 -7.415 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.467 8.594 -5.701 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.362 7.421 -5.014 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.062 9.234 -8.219 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.863 7.340 -5.768 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.713 10.014 -9.729 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.635 8.119 -7.275 1.00 0.00 H new ATOM 0 HH TYR A 29 4.144 9.250 -9.107 1.00 0.00 H new ATOM 421 N THR A 30 -0.600 4.513 -5.933 1.00 0.00 N ATOM 422 CA THR A 30 0.276 3.368 -6.144 1.00 0.00 C ATOM 423 C THR A 30 -0.480 2.175 -6.727 1.00 0.00 C ATOM 424 O THR A 30 0.127 1.229 -7.230 1.00 0.00 O ATOM 425 CB THR A 30 0.945 2.941 -4.824 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.043 2.848 -3.788 1.00 0.00 O ATOM 427 CG2 THR A 30 2.028 3.929 -4.415 1.00 0.00 C ATOM 0 H THR A 30 -1.035 4.547 -5.011 1.00 0.00 H new ATOM 0 HA THR A 30 1.038 3.681 -6.858 1.00 0.00 H new ATOM 0 HB THR A 30 1.410 1.967 -4.975 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.201 3.737 -3.406 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.484 3.603 -3.480 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.790 3.976 -5.193 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.587 4.916 -4.279 1.00 0.00 H new ATOM 435 N GLY A 31 -1.806 2.228 -6.666 1.00 0.00 N ATOM 436 CA GLY A 31 -2.611 1.090 -7.065 1.00 0.00 C ATOM 437 C GLY A 31 -2.677 0.057 -5.959 1.00 0.00 C ATOM 438 O GLY A 31 -3.095 -1.084 -6.171 1.00 0.00 O ATOM 0 H GLY A 31 -2.337 3.039 -6.347 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.618 1.423 -7.317 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.190 0.639 -7.964 1.00 0.00 H new ATOM 442 N CYS A 32 -2.265 0.476 -4.772 1.00 0.00 N ATOM 443 CA CYS A 32 -2.213 -0.391 -3.608 1.00 0.00 C ATOM 444 C CYS A 32 -3.602 -0.487 -2.984 1.00 0.00 C ATOM 445 O CYS A 32 -4.436 0.401 -3.184 1.00 0.00 O ATOM 446 CB CYS A 32 -1.197 0.177 -2.613 1.00 0.00 C ATOM 447 SG CYS A 32 -0.714 -0.954 -1.271 1.00 0.00 S ATOM 0 H CYS A 32 -1.956 1.431 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.899 -1.395 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.301 0.470 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.612 1.083 -2.172 1.00 0.00 H new ATOM 452 N ILE A 33 -3.867 -1.551 -2.238 1.00 0.00 N ATOM 453 CA ILE A 33 -5.200 -1.752 -1.686 1.00 0.00 C ATOM 454 C ILE A 33 -5.178 -1.800 -0.161 1.00 0.00 C ATOM 455 O ILE A 33 -4.295 -2.407 0.445 1.00 0.00 O ATOM 456 CB ILE A 33 -5.872 -3.038 -2.226 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.026 -4.277 -1.913 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.117 -2.922 -3.727 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.681 -5.585 -2.305 1.00 0.00 C ATOM 0 H ILE A 33 -3.190 -2.277 -2.004 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.788 -0.893 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.833 -3.152 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.070 -4.192 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.810 -4.296 -0.845 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.590 -3.835 -4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.770 -2.072 -3.924 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.167 -2.777 -4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.020 -6.413 -2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.623 -5.695 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.872 -5.589 -3.378 1.00 0.00 H new ATOM 471 N ILE A 34 -6.150 -1.142 0.451 1.00 0.00 N ATOM 472 CA ILE A 34 -6.299 -1.167 1.896 1.00 0.00 C ATOM 473 C ILE A 34 -7.195 -2.328 2.296 1.00 0.00 C ATOM 474 O ILE A 34 -8.316 -2.461 1.797 1.00 0.00 O ATOM 475 CB ILE A 34 -6.894 0.154 2.426 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.970 1.326 2.083 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.130 0.081 3.929 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.511 2.675 2.504 1.00 0.00 C ATOM 0 H ILE A 34 -6.850 -0.581 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.309 -1.291 2.336 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.857 0.314 1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.004 1.167 2.562 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.795 1.335 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.550 1.025 4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.825 -0.729 4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.184 -0.105 4.437 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.801 3.454 2.227 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.463 2.857 2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.660 2.687 3.584 1.00 0.00 H new ATOM 490 N ILE A 35 -6.697 -3.165 3.187 1.00 0.00 N ATOM 491 CA ILE A 35 -7.425 -4.347 3.605 1.00 0.00 C ATOM 492 C ILE A 35 -8.229 -4.077 4.873 1.00 0.00 C ATOM 493 O ILE A 35 -7.725 -3.488 5.833 1.00 0.00 O ATOM 494 CB ILE A 35 -6.483 -5.551 3.833 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.378 -5.197 4.835 1.00 0.00 C ATOM 496 CG2 ILE A 35 -5.884 -6.009 2.509 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.481 -6.361 5.198 1.00 0.00 C ATOM 0 H ILE A 35 -5.789 -3.047 3.636 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.111 -4.597 2.795 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.066 -6.371 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.767 -4.396 4.418 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.837 -4.808 5.744 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.222 -6.858 2.683 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.684 -6.306 1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.316 -5.192 2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.726 -6.030 5.911 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.079 -7.155 5.646 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.992 -6.737 4.300 1.00 0.00 H new ATOM 509 N PRO A 36 -9.502 -4.494 4.880 1.00 0.00 N ATOM 510 CA PRO A 36 -10.386 -4.321 6.034 1.00 0.00 C ATOM 511 C PRO A 36 -10.084 -5.324 7.144 1.00 0.00 C ATOM 512 O PRO A 36 -10.651 -5.249 8.236 1.00 0.00 O ATOM 513 CB PRO A 36 -11.776 -4.566 5.446 1.00 0.00 C ATOM 514 CG PRO A 36 -11.546 -5.486 4.296 1.00 0.00 C ATOM 515 CD PRO A 36 -10.184 -5.152 3.750 1.00 0.00 C ATOM 0 HA PRO A 36 -10.274 -3.342 6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.444 -5.013 6.182 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.238 -3.634 5.121 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.591 -6.527 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.313 -5.354 3.533 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.652 -6.047 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.251 -4.493 2.885 1.00 0.00 H new ATOM 523 N GLY A 37 -9.192 -6.262 6.853 1.00 0.00 N ATOM 524 CA GLY A 37 -8.798 -7.250 7.835 1.00 0.00 C ATOM 525 C GLY A 37 -7.623 -6.786 8.666 1.00 0.00 C ATOM 526 O GLY A 37 -7.191 -5.637 8.552 1.00 0.00 O ATOM 0 H GLY A 37 -8.732 -6.355 5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.642 -7.467 8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.540 -8.180 7.330 1.00 0.00 H new ATOM 530 N ALA A 38 -7.100 -7.673 9.494 1.00 0.00 N ATOM 531 CA ALA A 38 -5.989 -7.334 10.364 1.00 0.00 C ATOM 532 C ALA A 38 -4.667 -7.762 9.748 1.00 0.00 C ATOM 533 O ALA A 38 -3.653 -7.077 9.887 1.00 0.00 O ATOM 534 CB ALA A 38 -6.173 -7.970 11.730 1.00 0.00 C ATOM 0 H ALA A 38 -7.428 -8.635 9.582 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.969 -6.251 10.486 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.331 -7.706 12.371 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.098 -7.608 12.178 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.222 -9.054 11.623 1.00 0.00 H new ATOM 540 N THR A 39 -4.689 -8.893 9.061 1.00 0.00 N ATOM 541 CA THR A 39 -3.485 -9.441 8.466 1.00 0.00 C ATOM 542 C THR A 39 -3.588 -9.463 6.941 1.00 0.00 C ATOM 543 O THR A 39 -4.684 -9.524 6.377 1.00 0.00 O ATOM 544 CB THR A 39 -3.202 -10.864 8.996 1.00 0.00 C ATOM 545 OG1 THR A 39 -1.955 -11.346 8.481 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.320 -11.831 8.616 1.00 0.00 C ATOM 0 H THR A 39 -5.530 -9.449 8.903 1.00 0.00 H new ATOM 0 HA THR A 39 -2.656 -8.793 8.750 1.00 0.00 H new ATOM 0 HB THR A 39 -3.150 -10.808 10.083 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.786 -12.248 8.825 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.090 -12.823 9.004 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.262 -11.484 9.042 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.408 -11.877 7.531 1.00 0.00 H new ATOM 554 N CYS A 40 -2.440 -9.403 6.284 1.00 0.00 N ATOM 555 CA CYS A 40 -2.378 -9.404 4.831 1.00 0.00 C ATOM 556 C CYS A 40 -2.298 -10.838 4.308 1.00 0.00 C ATOM 557 O CYS A 40 -1.634 -11.685 4.912 1.00 0.00 O ATOM 558 CB CYS A 40 -1.154 -8.600 4.365 1.00 0.00 C ATOM 559 SG CYS A 40 -1.107 -8.263 2.572 1.00 0.00 S ATOM 0 H CYS A 40 -1.529 -9.352 6.740 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.281 -8.940 4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.133 -7.651 4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.251 -9.143 4.643 1.00 0.00 H new ATOM 564 N PRO A 41 -2.989 -11.134 3.191 1.00 0.00 N ATOM 565 CA PRO A 41 -2.950 -12.457 2.551 1.00 0.00 C ATOM 566 C PRO A 41 -1.540 -12.847 2.109 1.00 0.00 C ATOM 567 O PRO A 41 -0.631 -12.013 2.077 1.00 0.00 O ATOM 568 CB PRO A 41 -3.858 -12.299 1.326 1.00 0.00 C ATOM 569 CG PRO A 41 -4.714 -11.120 1.625 1.00 0.00 C ATOM 570 CD PRO A 41 -3.874 -10.205 2.467 1.00 0.00 C ATOM 0 HA PRO A 41 -3.269 -13.242 3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.273 -12.141 0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.461 -13.193 1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.031 -10.625 0.707 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.618 -11.418 2.155 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.307 -9.502 1.856 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.483 -9.614 3.151 1.00 0.00 H new ATOM 578 N GLY A 42 -1.361 -14.112 1.760 1.00 0.00 N ATOM 579 CA GLY A 42 -0.059 -14.590 1.336 1.00 0.00 C ATOM 580 C GLY A 42 0.170 -14.392 -0.148 1.00 0.00 C ATOM 581 O GLY A 42 1.280 -14.068 -0.574 1.00 0.00 O ATOM 0 H GLY A 42 -2.096 -14.819 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.717 -14.067 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.033 -15.649 1.578 1.00 0.00 H new ATOM 585 N ASP A 43 -0.889 -14.580 -0.935 1.00 0.00 N ATOM 586 CA ASP A 43 -0.812 -14.426 -2.390 1.00 0.00 C ATOM 587 C ASP A 43 -0.472 -12.991 -2.757 1.00 0.00 C ATOM 588 O ASP A 43 0.258 -12.734 -3.715 1.00 0.00 O ATOM 589 CB ASP A 43 -2.140 -14.809 -3.058 1.00 0.00 C ATOM 590 CG ASP A 43 -2.574 -16.227 -2.755 1.00 0.00 C ATOM 591 OD1 ASP A 43 -2.103 -17.160 -3.431 1.00 0.00 O ATOM 592 OD2 ASP A 43 -3.390 -16.414 -1.832 1.00 0.00 O ATOM 0 H ASP A 43 -1.813 -14.840 -0.590 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.027 -15.093 -2.748 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.917 -14.120 -2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.044 -14.688 -4.137 1.00 0.00 H new ATOM 597 N TYR A 44 -0.989 -12.059 -1.976 1.00 0.00 N ATOM 598 CA TYR A 44 -0.827 -10.646 -2.268 1.00 0.00 C ATOM 599 C TYR A 44 0.091 -10.003 -1.232 1.00 0.00 C ATOM 600 O TYR A 44 0.005 -8.806 -0.966 1.00 0.00 O ATOM 601 CB TYR A 44 -2.200 -9.966 -2.265 1.00 0.00 C ATOM 602 CG TYR A 44 -2.311 -8.803 -3.223 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.543 -9.018 -4.574 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.201 -7.492 -2.779 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.661 -7.964 -5.454 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.316 -6.431 -3.654 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.547 -6.673 -4.991 1.00 0.00 C ATOM 608 OH TYR A 44 -2.675 -5.619 -5.865 1.00 0.00 O ATOM 0 H TYR A 44 -1.526 -12.256 -1.132 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.374 -10.525 -3.252 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.961 -10.705 -2.517 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.418 -9.615 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.633 -10.029 -4.942 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.022 -7.299 -1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.842 -8.150 -6.502 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.226 -5.417 -3.293 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.042 -4.844 -5.391 1.00 0.00 H new ATOM 618 N ALA A 45 0.979 -10.810 -0.659 1.00 0.00 N ATOM 619 CA ALA A 45 1.893 -10.331 0.370 1.00 0.00 C ATOM 620 C ALA A 45 2.969 -9.424 -0.217 1.00 0.00 C ATOM 621 O ALA A 45 3.942 -9.896 -0.809 1.00 0.00 O ATOM 622 CB ALA A 45 2.530 -11.503 1.105 1.00 0.00 C ATOM 0 H ALA A 45 1.084 -11.798 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 45 1.313 -9.743 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.210 -11.127 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.752 -12.104 1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.085 -12.118 0.397 1.00 0.00 H new ATOM 628 N ASN A 46 2.770 -8.126 -0.067 1.00 0.00 N ATOM 629 CA ASN A 46 3.732 -7.131 -0.518 1.00 0.00 C ATOM 630 C ASN A 46 3.452 -5.824 0.210 1.00 0.00 C ATOM 631 O ASN A 46 3.907 -5.688 1.369 1.00 0.00 O ATOM 632 CB ASN A 46 3.629 -6.936 -2.033 1.00 0.00 C ATOM 633 CG ASN A 46 4.871 -6.311 -2.640 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.606 -5.570 -1.992 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.111 -6.610 -3.905 1.00 0.00 N ATOM 636 OXT ASN A 46 2.748 -4.962 -0.354 1.00 0.00 O ATOM 0 H ASN A 46 1.938 -7.731 0.371 1.00 0.00 H new ATOM 0 HA ASN A 46 4.745 -7.467 -0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.448 -7.901 -2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.768 -6.306 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.929 -6.222 -4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.478 -7.229 -4.412 1.00 0.00 H new TER 643 ASN A 46