USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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+ 151:sc= 1.5 (180deg=1.16) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0694 USER MOD Single : A 2 THR OG1 : rot 28:sc= 1.03 USER MOD Single : A 6 SER OG : rot 180:sc= -0.136 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0199 K(o=-0.02,f=-1.1) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0023 F(o=-1.3,f=-0.0023) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00115 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 93:sc= 1.26 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -4.7! C(o=-7.1!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.157 -1.377 6.179 1.00 0.00 N ATOM 2 CA THR A 1 -5.705 -1.624 6.172 1.00 0.00 C ATOM 3 C THR A 1 -5.200 -1.644 4.730 1.00 0.00 C ATOM 4 O THR A 1 -5.999 -1.696 3.796 1.00 0.00 O ATOM 5 CB THR A 1 -5.393 -2.974 6.845 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.217 -3.134 8.007 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.928 -3.070 7.251 1.00 0.00 C ATOM 0 H1 THR A 1 -7.581 -1.826 7.016 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.335 -0.353 6.208 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.582 -1.778 5.318 1.00 0.00 H new ATOM 0 HA THR A 1 -5.206 -0.828 6.725 1.00 0.00 H new ATOM 0 HB THR A 1 -5.601 -3.764 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.018 -3.994 8.433 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.744 -4.035 7.723 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.298 -2.972 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.692 -2.272 7.955 1.00 0.00 H new ATOM 17 N THR A 2 -3.895 -1.579 4.539 1.00 0.00 N ATOM 18 CA THR A 2 -3.323 -1.729 3.217 1.00 0.00 C ATOM 19 C THR A 2 -2.247 -2.816 3.217 1.00 0.00 C ATOM 20 O THR A 2 -1.589 -3.051 4.229 1.00 0.00 O ATOM 21 CB THR A 2 -2.736 -0.391 2.712 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.389 -0.483 1.323 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.510 0.019 3.516 1.00 0.00 C ATOM 0 H THR A 2 -3.214 -1.424 5.282 1.00 0.00 H new ATOM 0 HA THR A 2 -4.121 -2.029 2.537 1.00 0.00 H new ATOM 0 HB THR A 2 -3.505 0.370 2.843 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.969 -1.140 0.884 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.123 0.964 3.134 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.785 0.137 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.742 -0.750 3.427 1.00 0.00 H new ATOM 31 N CYS A 3 -2.108 -3.490 2.084 1.00 0.00 N ATOM 32 CA CYS A 3 -1.080 -4.508 1.897 1.00 0.00 C ATOM 33 C CYS A 3 -0.377 -4.276 0.569 1.00 0.00 C ATOM 34 O CYS A 3 -1.014 -4.277 -0.486 1.00 0.00 O ATOM 35 CB CYS A 3 -1.684 -5.919 1.912 1.00 0.00 C ATOM 36 SG CYS A 3 -2.414 -6.424 3.506 1.00 0.00 S ATOM 0 H CYS A 3 -2.704 -3.348 1.268 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.369 -4.431 2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.453 -5.978 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.907 -6.634 1.642 1.00 0.00 H new ATOM 41 N CYS A 4 0.922 -4.058 0.610 1.00 0.00 N ATOM 42 CA CYS A 4 1.668 -3.796 -0.606 1.00 0.00 C ATOM 43 C CYS A 4 2.360 -5.064 -1.106 1.00 0.00 C ATOM 44 O CYS A 4 2.814 -5.879 -0.308 1.00 0.00 O ATOM 45 CB CYS A 4 2.682 -2.678 -0.370 1.00 0.00 C ATOM 46 SG CYS A 4 1.938 -1.041 -0.026 1.00 0.00 S ATOM 0 H CYS A 4 1.480 -4.057 1.464 1.00 0.00 H new ATOM 0 HA CYS A 4 0.970 -3.473 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.322 -2.956 0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.323 -2.595 -1.247 1.00 0.00 H new ATOM 51 N PRO A 5 2.411 -5.249 -2.442 1.00 0.00 N ATOM 52 CA PRO A 5 3.038 -6.417 -3.087 1.00 0.00 C ATOM 53 C PRO A 5 4.392 -6.818 -2.502 1.00 0.00 C ATOM 54 O PRO A 5 4.516 -7.854 -1.846 1.00 0.00 O ATOM 55 CB PRO A 5 3.218 -5.938 -4.522 1.00 0.00 C ATOM 56 CG PRO A 5 2.043 -5.063 -4.755 1.00 0.00 C ATOM 57 CD PRO A 5 1.822 -4.337 -3.450 1.00 0.00 C ATOM 0 HA PRO A 5 2.426 -7.310 -2.958 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.153 -5.393 -4.647 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.240 -6.773 -5.222 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.230 -4.362 -5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.166 -5.648 -5.033 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.312 -3.363 -3.445 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.763 -4.162 -3.263 1.00 0.00 H new ATOM 65 N SER A 6 5.404 -6.007 -2.765 1.00 0.00 N ATOM 66 CA SER A 6 6.746 -6.294 -2.289 1.00 0.00 C ATOM 67 C SER A 6 7.193 -5.251 -1.271 1.00 0.00 C ATOM 68 O SER A 6 6.536 -4.219 -1.092 1.00 0.00 O ATOM 69 CB SER A 6 7.728 -6.347 -3.468 1.00 0.00 C ATOM 70 OG SER A 6 9.021 -6.756 -3.050 1.00 0.00 O ATOM 0 H SER A 6 5.321 -5.146 -3.305 1.00 0.00 H new ATOM 0 HA SER A 6 6.736 -7.267 -1.798 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.354 -7.037 -4.224 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.790 -5.365 -3.936 1.00 0.00 H new ATOM 0 HG SER A 6 9.622 -6.781 -3.824 1.00 0.00 H new ATOM 76 N ILE A 7 8.318 -5.536 -0.615 1.00 0.00 N ATOM 77 CA ILE A 7 8.890 -4.660 0.406 1.00 0.00 C ATOM 78 C ILE A 7 9.031 -3.225 -0.112 1.00 0.00 C ATOM 79 O ILE A 7 8.680 -2.258 0.571 1.00 0.00 O ATOM 80 CB ILE A 7 10.286 -5.161 0.843 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.231 -6.637 1.251 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.814 -4.318 1.993 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.587 -7.233 1.566 1.00 0.00 C ATOM 0 H ILE A 7 8.860 -6.385 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 7 8.209 -4.675 1.257 1.00 0.00 H new ATOM 0 HB ILE A 7 10.964 -5.064 -0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.587 -6.739 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.770 -7.210 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.797 -4.683 2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.893 -3.278 1.676 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.131 -4.388 2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.468 -8.280 1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.228 -7.163 0.687 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.042 -6.686 2.391 1.00 0.00 H new ATOM 95 N VAL A 8 9.531 -3.105 -1.339 1.00 0.00 N ATOM 96 CA VAL A 8 9.779 -1.807 -1.958 1.00 0.00 C ATOM 97 C VAL A 8 8.477 -1.024 -2.150 1.00 0.00 C ATOM 98 O VAL A 8 8.434 0.190 -1.944 1.00 0.00 O ATOM 99 CB VAL A 8 10.488 -1.973 -3.322 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.829 -0.617 -3.928 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.738 -2.832 -3.173 1.00 0.00 C ATOM 0 H VAL A 8 9.774 -3.901 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 8 10.427 -1.246 -1.285 1.00 0.00 H new ATOM 0 HB VAL A 8 9.804 -2.480 -4.003 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.327 -0.762 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.913 -0.045 -4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.491 -0.073 -3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.224 -2.938 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.425 -2.357 -2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.460 -3.817 -2.797 1.00 0.00 H new ATOM 111 N ALA A 9 7.416 -1.733 -2.529 1.00 0.00 N ATOM 112 CA ALA A 9 6.106 -1.120 -2.743 1.00 0.00 C ATOM 113 C ALA A 9 5.585 -0.472 -1.468 1.00 0.00 C ATOM 114 O ALA A 9 5.012 0.617 -1.507 1.00 0.00 O ATOM 115 CB ALA A 9 5.107 -2.150 -3.254 1.00 0.00 C ATOM 0 H ALA A 9 7.438 -2.739 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 9 6.225 -0.342 -3.497 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.139 -1.673 -3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.461 -2.563 -4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.005 -2.952 -2.523 1.00 0.00 H new ATOM 121 N ARG A 10 5.788 -1.138 -0.337 1.00 0.00 N ATOM 122 CA ARG A 10 5.352 -0.592 0.936 1.00 0.00 C ATOM 123 C ARG A 10 6.194 0.629 1.291 1.00 0.00 C ATOM 124 O ARG A 10 5.687 1.607 1.845 1.00 0.00 O ATOM 125 CB ARG A 10 5.445 -1.635 2.050 1.00 0.00 C ATOM 126 CG ARG A 10 4.768 -1.190 3.336 1.00 0.00 C ATOM 127 CD ARG A 10 3.258 -1.407 3.268 1.00 0.00 C ATOM 128 NE ARG A 10 2.553 -0.732 4.356 1.00 0.00 N ATOM 129 CZ ARG A 10 2.392 -1.234 5.581 1.00 0.00 C ATOM 130 NH1 ARG A 10 2.784 -2.468 5.871 1.00 0.00 N ATOM 131 NH2 ARG A 10 1.807 -0.502 6.515 1.00 0.00 N ATOM 0 H ARG A 10 6.247 -2.047 -0.278 1.00 0.00 H new ATOM 0 HA ARG A 10 4.307 -0.297 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.990 -2.565 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.494 -1.849 2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.180 -1.745 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.979 -0.136 3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.883 -1.041 2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.044 -2.475 3.306 1.00 0.00 H new ATOM 0 HE ARG A 10 2.156 0.188 4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.216 -3.048 5.152 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.653 -2.836 6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.482 0.440 6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.681 -0.880 7.454 1.00 0.00 H new ATOM 145 N SER A 11 7.480 0.566 0.957 1.00 0.00 N ATOM 146 CA SER A 11 8.377 1.694 1.160 1.00 0.00 C ATOM 147 C SER A 11 7.907 2.892 0.338 1.00 0.00 C ATOM 148 O SER A 11 7.788 3.999 0.858 1.00 0.00 O ATOM 149 CB SER A 11 9.814 1.317 0.786 1.00 0.00 C ATOM 150 OG SER A 11 10.729 2.325 1.184 1.00 0.00 O ATOM 0 H SER A 11 7.922 -0.256 0.545 1.00 0.00 H new ATOM 0 HA SER A 11 8.361 1.965 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.080 0.373 1.261 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.884 1.163 -0.291 1.00 0.00 H new ATOM 0 HG SER A 11 11.638 2.058 0.935 1.00 0.00 H new ATOM 156 N ASN A 12 7.609 2.651 -0.936 1.00 0.00 N ATOM 157 CA ASN A 12 7.093 3.691 -1.828 1.00 0.00 C ATOM 158 C ASN A 12 5.825 4.324 -1.267 1.00 0.00 C ATOM 159 O ASN A 12 5.643 5.538 -1.338 1.00 0.00 O ATOM 160 CB ASN A 12 6.804 3.118 -3.218 1.00 0.00 C ATOM 161 CG ASN A 12 8.070 2.763 -3.975 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.110 3.385 -3.785 1.00 0.00 O ATOM 163 ND2 ASN A 12 7.991 1.762 -4.837 1.00 0.00 N ATOM 0 H ASN A 12 7.716 1.738 -1.378 1.00 0.00 H new ATOM 0 HA ASN A 12 7.861 4.460 -1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.182 2.228 -3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.231 3.844 -3.795 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.814 1.483 -5.372 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.107 1.269 -4.967 1.00 0.00 H new ATOM 170 N PHE A 13 4.956 3.490 -0.702 1.00 0.00 N ATOM 171 CA PHE A 13 3.721 3.963 -0.087 1.00 0.00 C ATOM 172 C PHE A 13 4.031 4.926 1.055 1.00 0.00 C ATOM 173 O PHE A 13 3.358 5.943 1.231 1.00 0.00 O ATOM 174 CB PHE A 13 2.901 2.775 0.428 1.00 0.00 C ATOM 175 CG PHE A 13 1.603 3.172 1.078 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.511 3.531 0.309 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.479 3.185 2.461 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.680 3.903 0.904 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.290 3.555 3.060 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.791 3.911 2.279 1.00 0.00 C ATOM 0 H PHE A 13 5.086 2.479 -0.658 1.00 0.00 H new ATOM 0 HA PHE A 13 3.137 4.494 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.690 2.103 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.500 2.215 1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.590 3.521 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.321 2.903 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.524 4.187 0.292 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.207 3.566 4.137 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.723 4.196 2.744 1.00 0.00 H new ATOM 190 N ASN A 14 5.065 4.607 1.823 1.00 0.00 N ATOM 191 CA ASN A 14 5.479 5.453 2.935 1.00 0.00 C ATOM 192 C ASN A 14 6.167 6.717 2.423 1.00 0.00 C ATOM 193 O ASN A 14 5.893 7.815 2.903 1.00 0.00 O ATOM 194 CB ASN A 14 6.410 4.702 3.892 1.00 0.00 C ATOM 195 CG ASN A 14 5.686 3.712 4.795 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.665 3.041 4.277 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 6.063 3.529 5.950 1.00 0.00 N flip ATOM 0 H ASN A 14 5.632 3.769 1.696 1.00 0.00 H new ATOM 0 HA ASN A 14 4.581 5.735 3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.161 4.168 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.941 5.425 4.511 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.851 4.061 6.319 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.588 2.845 6.539 1.00 0.00 H new ATOM 204 N VAL A 15 7.047 6.555 1.436 1.00 0.00 N ATOM 205 CA VAL A 15 7.752 7.689 0.836 1.00 0.00 C ATOM 206 C VAL A 15 6.766 8.662 0.183 1.00 0.00 C ATOM 207 O VAL A 15 6.978 9.872 0.191 1.00 0.00 O ATOM 208 CB VAL A 15 8.801 7.222 -0.207 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.457 8.411 -0.901 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.864 6.353 0.453 1.00 0.00 C ATOM 0 H VAL A 15 7.290 5.649 1.034 1.00 0.00 H new ATOM 0 HA VAL A 15 8.277 8.204 1.641 1.00 0.00 H new ATOM 0 HB VAL A 15 8.278 6.632 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.187 8.052 -1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.695 8.999 -1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.958 9.034 -0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.590 6.036 -0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.370 6.925 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.393 5.476 0.896 1.00 0.00 H new ATOM 220 N CYS A 16 5.674 8.130 -0.354 1.00 0.00 N ATOM 221 CA CYS A 16 4.643 8.955 -0.983 1.00 0.00 C ATOM 222 C CYS A 16 3.943 9.840 0.049 1.00 0.00 C ATOM 223 O CYS A 16 3.405 10.896 -0.280 1.00 0.00 O ATOM 224 CB CYS A 16 3.619 8.067 -1.696 1.00 0.00 C ATOM 225 SG CYS A 16 2.354 8.979 -2.640 1.00 0.00 S ATOM 0 H CYS A 16 5.477 7.129 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 16 5.126 9.602 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.148 7.397 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.121 7.442 -0.955 1.00 0.00 H new ATOM 230 N ARG A 17 3.978 9.425 1.310 1.00 0.00 N ATOM 231 CA ARG A 17 3.328 10.178 2.374 1.00 0.00 C ATOM 232 C ARG A 17 4.269 11.232 2.942 1.00 0.00 C ATOM 233 O ARG A 17 3.905 11.974 3.852 1.00 0.00 O ATOM 234 CB ARG A 17 2.854 9.238 3.487 1.00 0.00 C ATOM 235 CG ARG A 17 1.784 8.264 3.028 1.00 0.00 C ATOM 236 CD ARG A 17 0.547 8.994 2.528 1.00 0.00 C ATOM 237 NE ARG A 17 -0.283 9.513 3.618 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.380 10.799 3.949 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.316 11.719 3.293 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.211 11.171 4.909 1.00 0.00 N ATOM 0 H ARG A 17 4.448 8.574 1.619 1.00 0.00 H new ATOM 0 HA ARG A 17 2.460 10.682 1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.707 8.678 3.869 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.466 9.831 4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.181 7.632 2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.511 7.605 3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.852 9.819 1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.047 8.316 1.916 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.825 8.842 4.162 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.932 11.443 2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.235 12.702 3.554 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.775 10.473 5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.287 12.156 5.164 1.00 0.00 H new ATOM 254 N LEU A 18 5.475 11.301 2.390 1.00 0.00 N ATOM 255 CA LEU A 18 6.481 12.251 2.853 1.00 0.00 C ATOM 256 C LEU A 18 6.139 13.676 2.385 1.00 0.00 C ATOM 257 O LEU A 18 6.047 14.582 3.211 1.00 0.00 O ATOM 258 CB LEU A 18 7.885 11.823 2.374 1.00 0.00 C ATOM 259 CG LEU A 18 9.082 12.321 3.205 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.256 13.830 3.097 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.931 11.910 4.665 1.00 0.00 C ATOM 0 H LEU A 18 5.781 10.708 1.618 1.00 0.00 H new ATOM 0 HA LEU A 18 6.484 12.253 3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.918 10.734 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.015 12.170 1.349 1.00 0.00 H new ATOM 0 HG LEU A 18 9.978 11.853 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.111 14.142 3.697 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.425 14.103 2.055 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.357 14.327 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.787 12.271 5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.016 12.341 5.072 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.882 10.823 4.734 1.00 0.00 H new ATOM 273 N PRO A 19 5.925 13.909 1.063 1.00 0.00 N ATOM 274 CA PRO A 19 5.612 15.246 0.540 1.00 0.00 C ATOM 275 C PRO A 19 4.184 15.687 0.872 1.00 0.00 C ATOM 276 O PRO A 19 3.787 16.812 0.576 1.00 0.00 O ATOM 277 CB PRO A 19 5.786 15.101 -0.984 1.00 0.00 C ATOM 278 CG PRO A 19 6.407 13.760 -1.193 1.00 0.00 C ATOM 279 CD PRO A 19 5.975 12.924 -0.028 1.00 0.00 C ATOM 0 HA PRO A 19 6.256 16.006 0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.827 15.172 -1.496 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.420 15.893 -1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.078 13.319 -2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.493 13.835 -1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.005 12.458 -0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.682 12.121 0.181 1.00 0.00 H new ATOM 287 N GLY A 20 3.420 14.795 1.488 1.00 0.00 N ATOM 288 CA GLY A 20 2.059 15.124 1.872 1.00 0.00 C ATOM 289 C GLY A 20 1.019 14.580 0.913 1.00 0.00 C ATOM 290 O GLY A 20 -0.158 14.930 1.010 1.00 0.00 O ATOM 0 H GLY A 20 3.717 13.849 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.865 14.730 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.957 16.208 1.932 1.00 0.00 H new ATOM 294 N THR A 21 1.447 13.732 -0.012 1.00 0.00 N ATOM 295 CA THR A 21 0.535 13.109 -0.958 1.00 0.00 C ATOM 296 C THR A 21 -0.404 12.148 -0.229 1.00 0.00 C ATOM 297 O THR A 21 0.049 11.314 0.556 1.00 0.00 O ATOM 298 CB THR A 21 1.324 12.345 -2.038 1.00 0.00 C ATOM 299 OG1 THR A 21 2.425 13.148 -2.482 1.00 0.00 O ATOM 300 CG2 THR A 21 0.445 11.990 -3.228 1.00 0.00 C ATOM 0 H THR A 21 2.423 13.460 -0.127 1.00 0.00 H new ATOM 0 HA THR A 21 -0.055 13.891 -1.437 1.00 0.00 H new ATOM 0 HB THR A 21 1.687 11.417 -1.597 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.929 12.662 -3.168 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.036 11.452 -3.969 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.381 11.361 -2.896 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.049 12.903 -3.673 1.00 0.00 H new ATOM 308 N PRO A 22 -1.719 12.272 -0.466 1.00 0.00 N ATOM 309 CA PRO A 22 -2.738 11.445 0.190 1.00 0.00 C ATOM 310 C PRO A 22 -2.518 9.952 -0.023 1.00 0.00 C ATOM 311 O PRO A 22 -2.276 9.499 -1.145 1.00 0.00 O ATOM 312 CB PRO A 22 -4.054 11.880 -0.471 1.00 0.00 C ATOM 313 CG PRO A 22 -3.658 12.634 -1.693 1.00 0.00 C ATOM 314 CD PRO A 22 -2.317 13.236 -1.397 1.00 0.00 C ATOM 0 HA PRO A 22 -2.719 11.586 1.271 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.669 11.017 -0.725 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.643 12.504 0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.606 11.973 -2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.389 13.408 -1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.718 13.349 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.409 14.225 -0.949 1.00 0.00 H new ATOM 322 N GLU A 23 -2.648 9.194 1.057 1.00 0.00 N ATOM 323 CA GLU A 23 -2.408 7.757 1.030 1.00 0.00 C ATOM 324 C GLU A 23 -3.421 7.057 0.140 1.00 0.00 C ATOM 325 O GLU A 23 -3.097 6.075 -0.530 1.00 0.00 O ATOM 326 CB GLU A 23 -2.434 7.163 2.449 1.00 0.00 C ATOM 327 CG GLU A 23 -3.635 7.567 3.300 1.00 0.00 C ATOM 328 CD GLU A 23 -3.475 8.934 3.931 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.912 9.015 5.044 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.893 9.933 3.306 1.00 0.00 O ATOM 0 H GLU A 23 -2.921 9.554 1.971 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.414 7.594 0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.413 6.076 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.524 7.463 2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.532 7.561 2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.784 6.825 4.085 1.00 0.00 H new ATOM 337 N ALA A 24 -4.636 7.588 0.112 1.00 0.00 N ATOM 338 CA ALA A 24 -5.688 7.040 -0.731 1.00 0.00 C ATOM 339 C ALA A 24 -5.281 7.055 -2.201 1.00 0.00 C ATOM 340 O ALA A 24 -5.667 6.175 -2.971 1.00 0.00 O ATOM 341 CB ALA A 24 -6.976 7.817 -0.542 1.00 0.00 C ATOM 0 H ALA A 24 -4.917 8.398 0.664 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.849 6.004 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.753 7.395 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.289 7.755 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.814 8.861 -0.811 1.00 0.00 H new ATOM 347 N LEU A 25 -4.494 8.055 -2.584 1.00 0.00 N ATOM 348 CA LEU A 25 -3.988 8.157 -3.933 1.00 0.00 C ATOM 349 C LEU A 25 -2.710 7.339 -4.061 1.00 0.00 C ATOM 350 O LEU A 25 -2.543 6.588 -5.017 1.00 0.00 O ATOM 351 CB LEU A 25 -3.725 9.625 -4.279 1.00 0.00 C ATOM 352 CG LEU A 25 -2.951 9.852 -5.569 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.768 9.409 -6.775 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.550 11.311 -5.700 1.00 0.00 C ATOM 0 H LEU A 25 -4.195 8.810 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.727 7.764 -4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.681 10.143 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.175 10.084 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.044 9.248 -5.534 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.195 9.581 -7.686 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.000 8.348 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.695 9.981 -6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.997 11.454 -6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.444 11.935 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.920 11.593 -4.856 1.00 0.00 H new ATOM 366 N CYS A 26 -1.830 7.475 -3.074 1.00 0.00 N ATOM 367 CA CYS A 26 -0.552 6.768 -3.068 1.00 0.00 C ATOM 368 C CYS A 26 -0.728 5.262 -3.249 1.00 0.00 C ATOM 369 O CYS A 26 0.065 4.623 -3.944 1.00 0.00 O ATOM 370 CB CYS A 26 0.199 7.037 -1.767 1.00 0.00 C ATOM 371 SG CYS A 26 0.672 8.778 -1.527 1.00 0.00 S ATOM 0 H CYS A 26 -1.980 8.073 -2.261 1.00 0.00 H new ATOM 0 HA CYS A 26 0.025 7.145 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.423 6.722 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.098 6.421 -1.745 1.00 0.00 H new ATOM 376 N ALA A 27 -1.758 4.700 -2.625 1.00 0.00 N ATOM 377 CA ALA A 27 -2.022 3.272 -2.725 1.00 0.00 C ATOM 378 C ALA A 27 -2.242 2.853 -4.176 1.00 0.00 C ATOM 379 O ALA A 27 -1.479 2.054 -4.725 1.00 0.00 O ATOM 380 CB ALA A 27 -3.230 2.896 -1.878 1.00 0.00 C ATOM 0 H ALA A 27 -2.422 5.213 -2.045 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.148 2.741 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.415 1.825 -1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.037 3.149 -0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.105 3.444 -2.228 1.00 0.00 H new ATOM 386 N THR A 28 -3.257 3.431 -4.800 1.00 0.00 N ATOM 387 CA THR A 28 -3.641 3.064 -6.156 1.00 0.00 C ATOM 388 C THR A 28 -2.592 3.518 -7.174 1.00 0.00 C ATOM 389 O THR A 28 -2.333 2.830 -8.161 1.00 0.00 O ATOM 390 CB THR A 28 -5.015 3.670 -6.512 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.921 3.485 -5.414 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.596 3.015 -7.755 1.00 0.00 C ATOM 0 H THR A 28 -3.834 4.162 -4.385 1.00 0.00 H new ATOM 0 HA THR A 28 -3.709 1.977 -6.197 1.00 0.00 H new ATOM 0 HB THR A 28 -4.878 4.733 -6.711 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.793 3.872 -5.640 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.564 3.461 -7.983 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.920 3.167 -8.596 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.721 1.947 -7.578 1.00 0.00 H new ATOM 400 N TYR A 29 -1.974 4.668 -6.912 1.00 0.00 N ATOM 401 CA TYR A 29 -0.967 5.230 -7.809 1.00 0.00 C ATOM 402 C TYR A 29 0.242 4.312 -7.918 1.00 0.00 C ATOM 403 O TYR A 29 0.837 4.178 -8.986 1.00 0.00 O ATOM 404 CB TYR A 29 -0.514 6.597 -7.295 1.00 0.00 C ATOM 405 CG TYR A 29 -0.178 7.592 -8.386 1.00 0.00 C ATOM 406 CD1 TYR A 29 -1.113 7.932 -9.356 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.072 8.197 -8.440 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.809 8.843 -10.351 1.00 0.00 C ATOM 409 CE2 TYR A 29 1.380 9.111 -9.429 1.00 0.00 C ATOM 410 CZ TYR A 29 0.438 9.430 -10.381 1.00 0.00 C ATOM 411 OH TYR A 29 0.744 10.340 -11.365 1.00 0.00 O ATOM 0 H TYR A 29 -2.155 5.231 -6.081 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.418 5.335 -8.796 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.301 7.015 -6.667 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.362 6.462 -6.660 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.093 7.478 -9.332 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.815 7.948 -7.696 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.545 9.093 -11.101 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.356 9.573 -9.455 1.00 0.00 H new ATOM 0 HH TYR A 29 1.662 10.659 -11.241 1.00 0.00 H new ATOM 421 N THR A 30 0.600 3.683 -6.810 1.00 0.00 N ATOM 422 CA THR A 30 1.792 2.859 -6.765 1.00 0.00 C ATOM 423 C THR A 30 1.469 1.395 -7.068 1.00 0.00 C ATOM 424 O THR A 30 2.278 0.683 -7.664 1.00 0.00 O ATOM 425 CB THR A 30 2.471 2.975 -5.389 1.00 0.00 C ATOM 426 OG1 THR A 30 2.510 4.350 -4.988 1.00 0.00 O ATOM 427 CG2 THR A 30 3.885 2.428 -5.433 1.00 0.00 C ATOM 0 H THR A 30 0.082 3.729 -5.933 1.00 0.00 H new ATOM 0 HA THR A 30 2.476 3.221 -7.533 1.00 0.00 H new ATOM 0 HB THR A 30 1.893 2.391 -4.672 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.723 4.553 -4.440 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.342 2.522 -4.448 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.860 1.378 -5.723 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.470 2.991 -6.160 1.00 0.00 H new ATOM 435 N GLY A 31 0.281 0.956 -6.671 1.00 0.00 N ATOM 436 CA GLY A 31 -0.119 -0.418 -6.916 1.00 0.00 C ATOM 437 C GLY A 31 -0.246 -1.222 -5.638 1.00 0.00 C ATOM 438 O GLY A 31 -0.065 -2.438 -5.636 1.00 0.00 O ATOM 0 H GLY A 31 -0.412 1.525 -6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.073 -0.427 -7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.611 -0.894 -7.570 1.00 0.00 H new ATOM 442 N CYS A 32 -0.549 -0.538 -4.549 1.00 0.00 N ATOM 443 CA CYS A 32 -0.770 -1.194 -3.269 1.00 0.00 C ATOM 444 C CYS A 32 -2.269 -1.368 -3.057 1.00 0.00 C ATOM 445 O CYS A 32 -3.056 -0.558 -3.543 1.00 0.00 O ATOM 446 CB CYS A 32 -0.145 -0.367 -2.142 1.00 0.00 C ATOM 447 SG CYS A 32 -0.018 -1.241 -0.549 1.00 0.00 S ATOM 0 H CYS A 32 -0.648 0.477 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.296 -2.175 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.852 -0.051 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.737 0.537 -2.000 1.00 0.00 H new ATOM 452 N ILE A 33 -2.675 -2.413 -2.350 1.00 0.00 N ATOM 453 CA ILE A 33 -4.098 -2.733 -2.262 1.00 0.00 C ATOM 454 C ILE A 33 -4.693 -2.321 -0.923 1.00 0.00 C ATOM 455 O ILE A 33 -4.036 -2.395 0.118 1.00 0.00 O ATOM 456 CB ILE A 33 -4.392 -4.231 -2.518 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.747 -5.113 -1.442 1.00 0.00 C ATOM 458 CG2 ILE A 33 -3.906 -4.625 -3.908 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.066 -6.588 -1.585 1.00 0.00 C ATOM 0 H ILE A 33 -2.057 -3.043 -1.838 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.574 -2.154 -3.054 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.470 -4.387 -2.466 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.666 -4.980 -1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.078 -4.773 -0.461 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.116 -5.680 -4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.422 -4.025 -4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.832 -4.452 -3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.574 -7.146 -0.788 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.144 -6.735 -1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.710 -6.945 -2.551 1.00 0.00 H new ATOM 471 N ILE A 34 -5.938 -1.877 -0.966 1.00 0.00 N ATOM 472 CA ILE A 34 -6.660 -1.491 0.233 1.00 0.00 C ATOM 473 C ILE A 34 -7.582 -2.617 0.675 1.00 0.00 C ATOM 474 O ILE A 34 -8.473 -3.029 -0.064 1.00 0.00 O ATOM 475 CB ILE A 34 -7.492 -0.213 0.004 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.593 0.911 -0.511 1.00 0.00 C ATOM 477 CG2 ILE A 34 -8.193 0.210 1.291 1.00 0.00 C ATOM 478 CD1 ILE A 34 -7.350 2.143 -0.956 1.00 0.00 C ATOM 0 H ILE A 34 -6.473 -1.775 -1.828 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.923 -1.289 1.010 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.256 -0.423 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.891 1.191 0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.002 0.537 -1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.775 1.114 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.857 -0.588 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.449 0.407 2.063 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.645 2.896 -1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.032 1.879 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.919 2.543 -0.117 1.00 0.00 H new ATOM 490 N ILE A 35 -7.366 -3.104 1.884 1.00 0.00 N ATOM 491 CA ILE A 35 -8.164 -4.193 2.424 1.00 0.00 C ATOM 492 C ILE A 35 -9.001 -3.702 3.601 1.00 0.00 C ATOM 493 O ILE A 35 -8.608 -2.766 4.301 1.00 0.00 O ATOM 494 CB ILE A 35 -7.284 -5.374 2.902 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.358 -4.925 4.035 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.479 -5.953 1.746 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.576 -6.051 4.671 1.00 0.00 C ATOM 0 H ILE A 35 -6.641 -2.761 2.514 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.810 -4.543 1.619 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.939 -6.158 3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.659 -4.184 3.647 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.953 -4.430 4.803 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.869 -6.781 2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.159 -6.313 0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.833 -5.180 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.944 -5.652 5.464 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.267 -6.782 5.091 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.953 -6.532 3.917 1.00 0.00 H new ATOM 509 N PRO A 36 -10.170 -4.320 3.827 1.00 0.00 N ATOM 510 CA PRO A 36 -11.028 -4.004 4.977 1.00 0.00 C ATOM 511 C PRO A 36 -10.271 -4.105 6.298 1.00 0.00 C ATOM 512 O PRO A 36 -10.252 -3.171 7.097 1.00 0.00 O ATOM 513 CB PRO A 36 -12.113 -5.078 4.912 1.00 0.00 C ATOM 514 CG PRO A 36 -12.167 -5.478 3.480 1.00 0.00 C ATOM 515 CD PRO A 36 -10.760 -5.365 2.968 1.00 0.00 C ATOM 0 HA PRO A 36 -11.411 -2.984 4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.868 -5.927 5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.074 -4.691 5.251 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.541 -6.496 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.840 -4.830 2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.223 -6.309 3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.736 -5.082 1.916 1.00 0.00 H new ATOM 523 N GLY A 37 -9.638 -5.245 6.510 1.00 0.00 N ATOM 524 CA GLY A 37 -8.855 -5.445 7.707 1.00 0.00 C ATOM 525 C GLY A 37 -8.733 -6.909 8.070 1.00 0.00 C ATOM 526 O GLY A 37 -9.674 -7.679 7.867 1.00 0.00 O ATOM 0 H GLY A 37 -9.653 -6.040 5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.860 -5.024 7.563 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.314 -4.904 8.534 1.00 0.00 H new ATOM 530 N ALA A 38 -7.548 -7.284 8.553 1.00 0.00 N ATOM 531 CA ALA A 38 -7.239 -8.641 9.026 1.00 0.00 C ATOM 532 C ALA A 38 -7.023 -9.596 7.862 1.00 0.00 C ATOM 533 O ALA A 38 -6.091 -10.401 7.867 1.00 0.00 O ATOM 534 CB ALA A 38 -8.311 -9.176 9.967 1.00 0.00 C ATOM 0 H ALA A 38 -6.758 -6.643 8.629 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.309 -8.574 9.591 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.042 -10.181 10.292 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.391 -8.523 10.836 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.269 -9.207 9.447 1.00 0.00 H new ATOM 540 N THR A 39 -7.883 -9.500 6.870 1.00 0.00 N ATOM 541 CA THR A 39 -7.783 -10.334 5.691 1.00 0.00 C ATOM 542 C THR A 39 -6.703 -9.820 4.740 1.00 0.00 C ATOM 543 O THR A 39 -6.944 -8.914 3.944 1.00 0.00 O ATOM 544 CB THR A 39 -9.126 -10.399 4.953 1.00 0.00 C ATOM 545 OG1 THR A 39 -10.161 -10.786 5.867 1.00 0.00 O ATOM 546 CG2 THR A 39 -9.053 -11.386 3.804 1.00 0.00 C ATOM 0 H THR A 39 -8.666 -8.846 6.858 1.00 0.00 H new ATOM 0 HA THR A 39 -7.509 -11.335 6.024 1.00 0.00 H new ATOM 0 HB THR A 39 -9.353 -9.413 4.548 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.018 -10.825 5.393 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.014 -11.419 3.291 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.279 -11.072 3.104 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.813 -12.377 4.190 1.00 0.00 H new ATOM 554 N CYS A 40 -5.510 -10.380 4.855 1.00 0.00 N ATOM 555 CA CYS A 40 -4.414 -10.041 3.960 1.00 0.00 C ATOM 556 C CYS A 40 -3.681 -11.312 3.549 1.00 0.00 C ATOM 557 O CYS A 40 -3.296 -12.115 4.400 1.00 0.00 O ATOM 558 CB CYS A 40 -3.452 -9.056 4.636 1.00 0.00 C ATOM 559 SG CYS A 40 -2.118 -8.436 3.556 1.00 0.00 S ATOM 0 H CYS A 40 -5.274 -11.075 5.563 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.816 -9.559 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.025 -8.207 5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.004 -9.543 5.502 1.00 0.00 H new ATOM 564 N PRO A 41 -3.509 -11.522 2.234 1.00 0.00 N ATOM 565 CA PRO A 41 -2.861 -12.724 1.695 1.00 0.00 C ATOM 566 C PRO A 41 -1.481 -12.978 2.306 1.00 0.00 C ATOM 567 O PRO A 41 -0.688 -12.050 2.488 1.00 0.00 O ATOM 568 CB PRO A 41 -2.733 -12.421 0.201 1.00 0.00 C ATOM 569 CG PRO A 41 -3.801 -11.427 -0.081 1.00 0.00 C ATOM 570 CD PRO A 41 -3.937 -10.600 1.165 1.00 0.00 C ATOM 0 HA PRO A 41 -3.436 -13.623 1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.748 -12.021 -0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.864 -13.322 -0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.538 -10.804 -0.936 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.741 -11.923 -0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.310 -9.710 1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.962 -10.261 1.313 1.00 0.00 H new ATOM 578 N GLY A 42 -1.203 -14.244 2.603 1.00 0.00 N ATOM 579 CA GLY A 42 0.066 -14.625 3.207 1.00 0.00 C ATOM 580 C GLY A 42 1.197 -14.683 2.199 1.00 0.00 C ATOM 581 O GLY A 42 1.911 -15.677 2.111 1.00 0.00 O ATOM 0 H GLY A 42 -1.841 -15.022 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.319 -13.912 3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.041 -15.599 3.684 1.00 0.00 H new ATOM 585 N ASP A 43 1.345 -13.604 1.455 1.00 0.00 N ATOM 586 CA ASP A 43 2.350 -13.487 0.406 1.00 0.00 C ATOM 587 C ASP A 43 2.384 -12.045 -0.063 1.00 0.00 C ATOM 588 O ASP A 43 3.433 -11.512 -0.420 1.00 0.00 O ATOM 589 CB ASP A 43 2.038 -14.419 -0.773 1.00 0.00 C ATOM 590 CG ASP A 43 0.775 -14.032 -1.521 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.313 -14.057 -0.908 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.870 -13.711 -2.723 1.00 0.00 O ATOM 0 H ASP A 43 0.765 -12.771 1.560 1.00 0.00 H new ATOM 0 HA ASP A 43 3.321 -13.781 0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.880 -14.413 -1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.936 -15.440 -0.404 1.00 0.00 H new ATOM 597 N TYR A 44 1.212 -11.421 -0.037 1.00 0.00 N ATOM 598 CA TYR A 44 1.086 -9.994 -0.295 1.00 0.00 C ATOM 599 C TYR A 44 1.096 -9.221 1.014 1.00 0.00 C ATOM 600 O TYR A 44 0.743 -8.045 1.058 1.00 0.00 O ATOM 601 CB TYR A 44 -0.206 -9.692 -1.064 1.00 0.00 C ATOM 602 CG TYR A 44 -0.057 -9.759 -2.561 1.00 0.00 C ATOM 603 CD1 TYR A 44 0.422 -8.670 -3.265 1.00 0.00 C ATOM 604 CD2 TYR A 44 -0.393 -10.905 -3.267 1.00 0.00 C ATOM 605 CE1 TYR A 44 0.563 -8.712 -4.633 1.00 0.00 C ATOM 606 CE2 TYR A 44 -0.253 -10.958 -4.639 1.00 0.00 C ATOM 607 CZ TYR A 44 0.229 -9.858 -5.316 1.00 0.00 C ATOM 608 OH TYR A 44 0.377 -9.903 -6.682 1.00 0.00 O ATOM 0 H TYR A 44 0.328 -11.888 0.163 1.00 0.00 H new ATOM 0 HA TYR A 44 1.935 -9.682 -0.903 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.975 -10.399 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.557 -8.698 -0.788 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.690 -7.770 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.769 -11.767 -2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.934 -7.850 -5.167 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.519 -11.855 -5.179 1.00 0.00 H new ATOM 0 HH TYR A 44 0.099 -10.783 -7.012 1.00 0.00 H new ATOM 618 N ALA A 45 1.509 -9.890 2.081 1.00 0.00 N ATOM 619 CA ALA A 45 1.550 -9.272 3.388 1.00 0.00 C ATOM 620 C ALA A 45 2.876 -8.564 3.599 1.00 0.00 C ATOM 621 O ALA A 45 3.837 -9.152 4.097 1.00 0.00 O ATOM 622 CB ALA A 45 1.322 -10.304 4.479 1.00 0.00 C ATOM 0 H ALA A 45 1.820 -10.861 2.062 1.00 0.00 H new ATOM 0 HA ALA A 45 0.749 -8.534 3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.357 -9.817 5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.346 -10.770 4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.099 -11.067 4.426 1.00 0.00 H new ATOM 628 N ASN A 46 2.929 -7.314 3.179 1.00 0.00 N ATOM 629 CA ASN A 46 4.113 -6.493 3.356 1.00 0.00 C ATOM 630 C ASN A 46 3.703 -5.050 3.590 1.00 0.00 C ATOM 631 O ASN A 46 3.736 -4.606 4.755 1.00 0.00 O ATOM 632 CB ASN A 46 5.033 -6.584 2.139 1.00 0.00 C ATOM 633 CG ASN A 46 6.360 -5.895 2.392 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.394 -4.591 2.189 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 7.342 -6.529 2.778 1.00 0.00 N flip ATOM 636 OXT ASN A 46 3.321 -4.371 2.612 1.00 0.00 O ATOM 0 H ASN A 46 2.158 -6.841 2.708 1.00 0.00 H new ATOM 0 HA ASN A 46 4.662 -6.862 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.207 -7.631 1.891 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.544 -6.129 1.277 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.274 -7.536 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.224 -6.047 2.953 1.00 0.00 H new TER 643 ASN A 46