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+ -166:sc= 1.28 (180deg=1.21) USER MOD Single : A 1 THR OG1 : rot 141:sc= 1.29 USER MOD Single : A 2 THR OG1 : rot 156:sc= 1.01 USER MOD Single : A 6 SER OG : rot 180:sc= 0.105 USER MOD Single : A 11 SER OG : rot 77:sc= 1.28 USER MOD Single : A 12 ASN : amide:sc= -0.012 K(o=-0.012,f=-0.92) USER MOD Single : A 14 ASN : amide:sc= -1.34 K(o=-1.3,f=-7.7!) USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.963 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00229 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 152:sc= 1.18 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 : amide:sc= -3.77! C(o=-3.8!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.937 -3.913 8.003 1.00 0.00 N ATOM 2 CA THR A 1 -2.062 -4.647 7.079 1.00 0.00 C ATOM 3 C THR A 1 -2.044 -3.975 5.712 1.00 0.00 C ATOM 4 O THR A 1 -3.095 -3.657 5.150 1.00 0.00 O ATOM 5 CB THR A 1 -2.532 -6.108 6.942 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.508 -6.752 8.223 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.654 -6.880 5.970 1.00 0.00 C ATOM 0 H1 THR A 1 -2.759 -4.232 8.977 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.741 -2.894 7.931 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.931 -4.092 7.756 1.00 0.00 H new ATOM 0 HA THR A 1 -1.051 -4.639 7.486 1.00 0.00 H new ATOM 0 HB THR A 1 -3.550 -6.098 6.554 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.292 -7.333 8.312 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.011 -7.907 5.895 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.696 -6.408 4.988 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.625 -6.879 6.329 1.00 0.00 H new ATOM 17 N THR A 2 -0.845 -3.750 5.192 1.00 0.00 N ATOM 18 CA THR A 2 -0.673 -3.102 3.908 1.00 0.00 C ATOM 19 C THR A 2 -0.367 -4.131 2.822 1.00 0.00 C ATOM 20 O THR A 2 0.720 -4.708 2.759 1.00 0.00 O ATOM 21 CB THR A 2 0.432 -2.025 3.972 1.00 0.00 C ATOM 22 OG1 THR A 2 0.681 -1.483 2.670 1.00 0.00 O ATOM 23 CG2 THR A 2 1.718 -2.590 4.542 1.00 0.00 C ATOM 0 H THR A 2 0.029 -4.012 5.649 1.00 0.00 H new ATOM 0 HA THR A 2 -1.609 -2.604 3.654 1.00 0.00 H new ATOM 0 HB THR A 2 0.080 -1.231 4.631 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.066 -0.586 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.476 -1.808 4.574 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.537 -2.961 5.551 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.067 -3.408 3.912 1.00 0.00 H new ATOM 31 N CYS A 3 -1.339 -4.351 1.968 1.00 0.00 N ATOM 32 CA CYS A 3 -1.258 -5.398 0.966 1.00 0.00 C ATOM 33 C CYS A 3 -0.954 -4.798 -0.412 1.00 0.00 C ATOM 34 O CYS A 3 -1.861 -4.536 -1.212 1.00 0.00 O ATOM 35 CB CYS A 3 -2.571 -6.194 0.966 1.00 0.00 C ATOM 36 SG CYS A 3 -2.535 -7.769 0.045 1.00 0.00 S ATOM 0 H CYS A 3 -2.206 -3.814 1.945 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.441 -6.079 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.848 -6.404 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.357 -5.566 0.546 1.00 0.00 H new ATOM 41 N CYS A 4 0.333 -4.527 -0.648 1.00 0.00 N ATOM 42 CA CYS A 4 0.809 -3.979 -1.920 1.00 0.00 C ATOM 43 C CYS A 4 1.517 -5.075 -2.712 1.00 0.00 C ATOM 44 O CYS A 4 2.332 -5.810 -2.161 1.00 0.00 O ATOM 45 CB CYS A 4 1.789 -2.825 -1.681 1.00 0.00 C ATOM 46 SG CYS A 4 1.156 -1.457 -0.646 1.00 0.00 S ATOM 0 H CYS A 4 1.073 -4.681 0.037 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.049 -3.605 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.688 -3.226 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.087 -2.418 -2.647 1.00 0.00 H new ATOM 51 N PRO A 5 1.228 -5.202 -4.011 1.00 0.00 N ATOM 52 CA PRO A 5 1.724 -6.308 -4.820 1.00 0.00 C ATOM 53 C PRO A 5 3.010 -6.022 -5.598 1.00 0.00 C ATOM 54 O PRO A 5 3.204 -6.603 -6.667 1.00 0.00 O ATOM 55 CB PRO A 5 0.569 -6.507 -5.794 1.00 0.00 C ATOM 56 CG PRO A 5 0.031 -5.133 -6.029 1.00 0.00 C ATOM 57 CD PRO A 5 0.360 -4.312 -4.800 1.00 0.00 C ATOM 0 HA PRO A 5 1.994 -7.162 -4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.909 -6.964 -6.724 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.193 -7.165 -5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.478 -4.691 -6.919 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.046 -5.164 -6.195 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.869 -3.384 -5.062 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.539 -4.037 -4.249 1.00 0.00 H new ATOM 65 N SER A 6 3.898 -5.163 -5.084 1.00 0.00 N ATOM 66 CA SER A 6 5.129 -4.862 -5.799 1.00 0.00 C ATOM 67 C SER A 6 5.996 -3.884 -5.023 1.00 0.00 C ATOM 68 O SER A 6 5.491 -2.918 -4.442 1.00 0.00 O ATOM 69 CB SER A 6 4.817 -4.274 -7.180 1.00 0.00 C ATOM 70 OG SER A 6 3.895 -3.201 -7.073 1.00 0.00 O ATOM 0 H SER A 6 3.786 -4.677 -4.194 1.00 0.00 H new ATOM 0 HA SER A 6 5.676 -5.798 -5.914 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.737 -3.924 -7.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.406 -5.050 -7.826 1.00 0.00 H new ATOM 0 HG SER A 6 3.710 -2.838 -7.964 1.00 0.00 H new ATOM 76 N ILE A 7 7.299 -4.140 -5.040 1.00 0.00 N ATOM 77 CA ILE A 7 8.283 -3.198 -4.525 1.00 0.00 C ATOM 78 C ILE A 7 8.152 -1.880 -5.278 1.00 0.00 C ATOM 79 O ILE A 7 8.411 -0.812 -4.732 1.00 0.00 O ATOM 80 CB ILE A 7 9.728 -3.741 -4.683 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.906 -5.049 -3.911 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.759 -2.719 -4.218 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.277 -5.668 -4.083 1.00 0.00 C ATOM 0 H ILE A 7 7.701 -5.002 -5.409 1.00 0.00 H new ATOM 0 HA ILE A 7 8.093 -3.051 -3.462 1.00 0.00 H new ATOM 0 HB ILE A 7 9.889 -3.933 -5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.730 -4.864 -2.851 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.150 -5.762 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.761 -3.130 -4.342 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.664 -1.810 -4.812 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.591 -2.485 -3.167 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.333 -6.593 -3.508 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.449 -5.885 -5.137 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.037 -4.973 -3.727 1.00 0.00 H new ATOM 95 N VAL A 8 7.734 -1.975 -6.536 1.00 0.00 N ATOM 96 CA VAL A 8 7.465 -0.798 -7.353 1.00 0.00 C ATOM 97 C VAL A 8 6.473 0.130 -6.647 1.00 0.00 C ATOM 98 O VAL A 8 6.787 1.285 -6.359 1.00 0.00 O ATOM 99 CB VAL A 8 6.913 -1.194 -8.738 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.625 0.034 -9.582 1.00 0.00 C ATOM 101 CG2 VAL A 8 7.884 -2.113 -9.464 1.00 0.00 C ATOM 0 H VAL A 8 7.573 -2.862 -7.014 1.00 0.00 H new ATOM 0 HA VAL A 8 8.409 -0.272 -7.495 1.00 0.00 H new ATOM 0 HB VAL A 8 5.977 -1.730 -8.581 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.237 -0.275 -10.553 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.887 0.657 -9.078 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.544 0.603 -9.723 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.474 -2.379 -10.438 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.837 -1.602 -9.599 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.038 -3.018 -8.876 1.00 0.00 H new ATOM 111 N ALA A 9 5.287 -0.392 -6.343 1.00 0.00 N ATOM 112 CA ALA A 9 4.275 0.378 -5.632 1.00 0.00 C ATOM 113 C ALA A 9 4.758 0.737 -4.230 1.00 0.00 C ATOM 114 O ALA A 9 4.586 1.865 -3.769 1.00 0.00 O ATOM 115 CB ALA A 9 2.964 -0.396 -5.563 1.00 0.00 C ATOM 0 H ALA A 9 5.005 -1.344 -6.578 1.00 0.00 H new ATOM 0 HA ALA A 9 4.101 1.303 -6.182 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.220 0.195 -5.028 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.608 -0.600 -6.573 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.125 -1.338 -5.038 1.00 0.00 H new ATOM 121 N ARG A 10 5.369 -0.233 -3.560 1.00 0.00 N ATOM 122 CA ARG A 10 5.917 -0.053 -2.241 1.00 0.00 C ATOM 123 C ARG A 10 6.914 1.118 -2.180 1.00 0.00 C ATOM 124 O ARG A 10 6.933 1.873 -1.208 1.00 0.00 O ATOM 125 CB ARG A 10 6.577 -1.368 -1.824 1.00 0.00 C ATOM 126 CG ARG A 10 6.997 -1.381 -0.383 1.00 0.00 C ATOM 127 CD ARG A 10 5.776 -1.280 0.497 1.00 0.00 C ATOM 128 NE ARG A 10 5.091 -2.560 0.654 1.00 0.00 N ATOM 129 CZ ARG A 10 3.908 -2.710 1.242 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.241 -1.647 1.678 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.392 -3.923 1.373 1.00 0.00 N ATOM 0 H ARG A 10 5.494 -1.175 -3.931 1.00 0.00 H new ATOM 0 HA ARG A 10 5.116 0.204 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.883 -2.189 -2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.449 -1.546 -2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.544 -2.297 -0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.673 -0.550 -0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.069 -0.906 1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.085 -0.552 0.072 1.00 0.00 H new ATOM 0 HE ARG A 10 5.550 -3.394 0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.636 -0.714 1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.334 -1.764 2.129 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.902 -4.735 1.024 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.485 -4.045 1.823 1.00 0.00 H new ATOM 145 N SER A 11 7.724 1.281 -3.225 1.00 0.00 N ATOM 146 CA SER A 11 8.716 2.360 -3.273 1.00 0.00 C ATOM 147 C SER A 11 8.078 3.702 -3.636 1.00 0.00 C ATOM 148 O SER A 11 8.722 4.745 -3.551 1.00 0.00 O ATOM 149 CB SER A 11 9.828 2.024 -4.272 1.00 0.00 C ATOM 150 OG SER A 11 10.432 0.782 -3.955 1.00 0.00 O ATOM 0 H SER A 11 7.715 0.682 -4.050 1.00 0.00 H new ATOM 0 HA SER A 11 9.145 2.451 -2.275 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.417 1.987 -5.281 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.581 2.812 -4.263 1.00 0.00 H new ATOM 0 HG SER A 11 9.843 0.051 -4.236 1.00 0.00 H new ATOM 156 N ASN A 12 6.821 3.672 -4.055 1.00 0.00 N ATOM 157 CA ASN A 12 6.079 4.901 -4.333 1.00 0.00 C ATOM 158 C ASN A 12 5.274 5.306 -3.105 1.00 0.00 C ATOM 159 O ASN A 12 4.837 6.448 -2.973 1.00 0.00 O ATOM 160 CB ASN A 12 5.166 4.713 -5.551 1.00 0.00 C ATOM 161 CG ASN A 12 5.951 4.591 -6.850 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.995 5.219 -7.013 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.471 3.773 -7.777 1.00 0.00 N ATOM 0 H ASN A 12 6.292 2.814 -4.211 1.00 0.00 H new ATOM 0 HA ASN A 12 6.785 5.699 -4.564 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.558 3.819 -5.412 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.480 5.557 -5.622 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.971 3.650 -8.657 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.602 3.267 -7.610 1.00 0.00 H new ATOM 170 N PHE A 13 5.101 4.353 -2.199 1.00 0.00 N ATOM 171 CA PHE A 13 4.411 4.587 -0.938 1.00 0.00 C ATOM 172 C PHE A 13 5.237 5.491 -0.026 1.00 0.00 C ATOM 173 O PHE A 13 4.694 6.341 0.683 1.00 0.00 O ATOM 174 CB PHE A 13 4.133 3.249 -0.249 1.00 0.00 C ATOM 175 CG PHE A 13 3.614 3.388 1.147 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.481 4.132 1.400 1.00 0.00 C ATOM 177 CD2 PHE A 13 4.263 2.774 2.206 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.997 4.268 2.684 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.785 2.901 3.495 1.00 0.00 C ATOM 180 CZ PHE A 13 2.647 3.649 3.735 1.00 0.00 C ATOM 0 H PHE A 13 5.435 3.397 -2.318 1.00 0.00 H new ATOM 0 HA PHE A 13 3.466 5.089 -1.144 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.410 2.688 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.052 2.663 -0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.966 4.614 0.582 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.152 2.190 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.111 4.858 2.868 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.298 2.418 4.313 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.267 3.749 4.741 1.00 0.00 H new ATOM 190 N ASN A 14 6.550 5.305 -0.062 1.00 0.00 N ATOM 191 CA ASN A 14 7.466 6.099 0.756 1.00 0.00 C ATOM 192 C ASN A 14 7.418 7.573 0.356 1.00 0.00 C ATOM 193 O ASN A 14 7.677 8.459 1.168 1.00 0.00 O ATOM 194 CB ASN A 14 8.905 5.539 0.677 1.00 0.00 C ATOM 195 CG ASN A 14 9.586 5.674 -0.684 1.00 0.00 C ATOM 196 OD1 ASN A 14 9.358 6.612 -1.437 1.00 0.00 O ATOM 197 ND2 ASN A 14 10.453 4.729 -1.000 1.00 0.00 N ATOM 0 H ASN A 14 7.009 4.609 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 14 7.141 6.028 1.794 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.516 6.048 1.422 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.882 4.484 0.950 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.951 4.770 -1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.625 3.958 -0.355 1.00 0.00 H new ATOM 204 N VAL A 15 7.050 7.815 -0.894 1.00 0.00 N ATOM 205 CA VAL A 15 6.926 9.162 -1.420 1.00 0.00 C ATOM 206 C VAL A 15 5.810 9.915 -0.705 1.00 0.00 C ATOM 207 O VAL A 15 6.007 11.032 -0.240 1.00 0.00 O ATOM 208 CB VAL A 15 6.641 9.144 -2.938 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.532 10.555 -3.491 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.719 8.362 -3.676 1.00 0.00 C ATOM 0 H VAL A 15 6.830 7.083 -1.569 1.00 0.00 H new ATOM 0 HA VAL A 15 7.874 9.671 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 15 5.684 8.646 -3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.331 10.512 -4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.719 11.080 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.468 11.087 -3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.501 8.361 -4.744 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.689 8.829 -3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.740 7.336 -3.309 1.00 0.00 H new ATOM 220 N CYS A 16 4.648 9.284 -0.599 1.00 0.00 N ATOM 221 CA CYS A 16 3.487 9.887 -0.011 1.00 0.00 C ATOM 222 C CYS A 16 3.659 10.132 1.487 1.00 0.00 C ATOM 223 O CYS A 16 3.028 11.014 2.060 1.00 0.00 O ATOM 224 CB CYS A 16 2.328 8.952 -0.273 1.00 0.00 C ATOM 225 SG CYS A 16 2.124 8.521 -2.028 1.00 0.00 S ATOM 0 H CYS A 16 4.496 8.330 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 16 3.313 10.867 -0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.472 8.038 0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.410 9.415 0.088 1.00 0.00 H new ATOM 230 N ARG A 17 4.523 9.368 2.122 1.00 0.00 N ATOM 231 CA ARG A 17 4.723 9.505 3.558 1.00 0.00 C ATOM 232 C ARG A 17 5.619 10.694 3.892 1.00 0.00 C ATOM 233 O ARG A 17 5.753 11.068 5.053 1.00 0.00 O ATOM 234 CB ARG A 17 5.288 8.211 4.137 1.00 0.00 C ATOM 235 CG ARG A 17 4.333 7.040 3.982 1.00 0.00 C ATOM 236 CD ARG A 17 2.940 7.384 4.498 1.00 0.00 C ATOM 237 NE ARG A 17 2.940 7.749 5.918 1.00 0.00 N ATOM 238 CZ ARG A 17 2.163 8.698 6.446 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.315 9.383 5.685 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.233 8.961 7.744 1.00 0.00 N ATOM 0 H ARG A 17 5.095 8.651 1.676 1.00 0.00 H new ATOM 0 HA ARG A 17 3.753 9.697 4.017 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.230 7.976 3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.511 8.356 5.194 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.273 6.754 2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.721 6.178 4.525 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.534 8.210 3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.279 6.531 4.346 1.00 0.00 H new ATOM 0 HE ARG A 17 3.573 7.247 6.541 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.253 9.186 4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.727 10.106 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.879 8.439 8.336 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.641 9.685 8.150 1.00 0.00 H new ATOM 254 N LEU A 18 6.215 11.297 2.874 1.00 0.00 N ATOM 255 CA LEU A 18 7.070 12.436 3.058 1.00 0.00 C ATOM 256 C LEU A 18 6.280 13.743 3.285 1.00 0.00 C ATOM 257 O LEU A 18 6.477 14.397 4.305 1.00 0.00 O ATOM 258 CB LEU A 18 7.981 12.540 1.848 1.00 0.00 C ATOM 259 CG LEU A 18 9.080 11.481 1.769 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.845 11.612 0.464 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.024 11.602 2.958 1.00 0.00 C ATOM 0 H LEU A 18 6.113 11.003 1.903 1.00 0.00 H new ATOM 0 HA LEU A 18 7.660 12.294 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.371 12.476 0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.447 13.525 1.848 1.00 0.00 H new ATOM 0 HG LEU A 18 8.616 10.495 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.625 10.851 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.161 11.478 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.299 12.601 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.800 10.840 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.484 12.590 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.464 11.462 3.883 1.00 0.00 H new ATOM 273 N PRO A 19 5.373 14.153 2.359 1.00 0.00 N ATOM 274 CA PRO A 19 4.643 15.416 2.490 1.00 0.00 C ATOM 275 C PRO A 19 3.378 15.302 3.340 1.00 0.00 C ATOM 276 O PRO A 19 2.712 16.301 3.610 1.00 0.00 O ATOM 277 CB PRO A 19 4.283 15.743 1.046 1.00 0.00 C ATOM 278 CG PRO A 19 4.074 14.414 0.408 1.00 0.00 C ATOM 279 CD PRO A 19 4.989 13.447 1.117 1.00 0.00 C ATOM 0 HA PRO A 19 5.238 16.176 2.996 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.384 16.357 0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.080 16.299 0.554 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.034 14.100 0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.304 14.455 -0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.483 12.506 1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.862 13.207 0.510 1.00 0.00 H new ATOM 287 N GLY A 20 3.045 14.090 3.758 1.00 0.00 N ATOM 288 CA GLY A 20 1.862 13.898 4.574 1.00 0.00 C ATOM 289 C GLY A 20 0.664 13.413 3.780 1.00 0.00 C ATOM 290 O GLY A 20 -0.480 13.682 4.142 1.00 0.00 O ATOM 0 H GLY A 20 3.569 13.240 3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.084 13.178 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.609 14.838 5.064 1.00 0.00 H new ATOM 294 N THR A 21 0.927 12.700 2.698 1.00 0.00 N ATOM 295 CA THR A 21 -0.112 12.110 1.892 1.00 0.00 C ATOM 296 C THR A 21 -0.703 10.908 2.605 1.00 0.00 C ATOM 297 O THR A 21 0.021 10.063 3.144 1.00 0.00 O ATOM 298 CB THR A 21 0.442 11.648 0.541 1.00 0.00 C ATOM 299 OG1 THR A 21 1.467 12.552 0.110 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.654 11.583 -0.513 1.00 0.00 C ATOM 0 H THR A 21 1.871 12.517 2.358 1.00 0.00 H new ATOM 0 HA THR A 21 -0.879 12.867 1.729 1.00 0.00 H new ATOM 0 HB THR A 21 0.854 10.647 0.666 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.711 12.352 -0.818 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.229 11.252 -1.460 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.423 10.879 -0.195 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.096 12.571 -0.640 1.00 0.00 H new ATOM 308 N PRO A 22 -2.020 10.836 2.623 1.00 0.00 N ATOM 309 CA PRO A 22 -2.738 9.733 3.217 1.00 0.00 C ATOM 310 C PRO A 22 -2.425 8.431 2.501 1.00 0.00 C ATOM 311 O PRO A 22 -2.603 8.315 1.285 1.00 0.00 O ATOM 312 CB PRO A 22 -4.214 10.112 3.051 1.00 0.00 C ATOM 313 CG PRO A 22 -4.239 11.170 2.000 1.00 0.00 C ATOM 314 CD PRO A 22 -2.902 11.845 2.049 1.00 0.00 C ATOM 0 HA PRO A 22 -2.465 9.571 4.260 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.809 9.249 2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.632 10.480 3.988 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.420 10.736 1.016 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.042 11.884 2.186 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.570 12.147 1.056 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.931 12.745 2.663 1.00 0.00 H new ATOM 322 N GLU A 23 -1.900 7.486 3.260 1.00 0.00 N ATOM 323 CA GLU A 23 -1.685 6.116 2.790 1.00 0.00 C ATOM 324 C GLU A 23 -2.914 5.604 2.049 1.00 0.00 C ATOM 325 O GLU A 23 -2.796 4.847 1.093 1.00 0.00 O ATOM 326 CB GLU A 23 -1.392 5.192 3.979 1.00 0.00 C ATOM 327 CG GLU A 23 -0.309 5.716 4.910 1.00 0.00 C ATOM 328 CD GLU A 23 -0.204 4.914 6.191 1.00 0.00 C ATOM 329 OE1 GLU A 23 0.545 3.916 6.213 1.00 0.00 O ATOM 330 OE2 GLU A 23 -0.872 5.287 7.178 1.00 0.00 O ATOM 0 H GLU A 23 -1.607 7.641 4.225 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.834 6.119 2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.310 5.047 4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.093 4.214 3.602 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.650 5.695 4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.517 6.758 5.154 1.00 0.00 H new ATOM 337 N ALA A 24 -4.086 6.035 2.495 1.00 0.00 N ATOM 338 CA ALA A 24 -5.339 5.697 1.841 1.00 0.00 C ATOM 339 C ALA A 24 -5.373 6.210 0.401 1.00 0.00 C ATOM 340 O ALA A 24 -5.716 5.469 -0.521 1.00 0.00 O ATOM 341 CB ALA A 24 -6.506 6.265 2.630 1.00 0.00 C ATOM 0 H ALA A 24 -4.193 6.627 3.318 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.422 4.611 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.441 6.007 2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.503 5.847 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.413 7.349 2.688 1.00 0.00 H new ATOM 347 N LEU A 25 -5.003 7.477 0.203 1.00 0.00 N ATOM 348 CA LEU A 25 -5.001 8.064 -1.129 1.00 0.00 C ATOM 349 C LEU A 25 -3.963 7.356 -1.990 1.00 0.00 C ATOM 350 O LEU A 25 -4.207 7.036 -3.154 1.00 0.00 O ATOM 351 CB LEU A 25 -4.689 9.564 -1.051 1.00 0.00 C ATOM 352 CG LEU A 25 -5.455 10.453 -2.039 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.165 11.925 -1.777 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.113 10.103 -3.480 1.00 0.00 C ATOM 0 H LEU A 25 -4.704 8.109 0.946 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.987 7.942 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.902 9.909 -0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.621 9.704 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.519 10.270 -1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.718 12.537 -2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.471 12.181 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.097 12.111 -1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.673 10.751 -4.154 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.045 10.243 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.376 9.063 -3.674 1.00 0.00 H new ATOM 366 N CYS A 26 -2.819 7.076 -1.392 1.00 0.00 N ATOM 367 CA CYS A 26 -1.741 6.402 -2.095 1.00 0.00 C ATOM 368 C CYS A 26 -1.876 4.888 -2.001 1.00 0.00 C ATOM 369 O CYS A 26 -0.903 4.151 -2.143 1.00 0.00 O ATOM 370 CB CYS A 26 -0.378 6.870 -1.581 1.00 0.00 C ATOM 371 SG CYS A 26 0.115 8.485 -2.263 1.00 0.00 S ATOM 0 H CYS A 26 -2.612 7.305 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.813 6.670 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.407 6.933 -0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.377 6.127 -1.837 1.00 0.00 H new ATOM 376 N ALA A 27 -3.096 4.432 -1.778 1.00 0.00 N ATOM 377 CA ALA A 27 -3.421 3.024 -1.907 1.00 0.00 C ATOM 378 C ALA A 27 -4.246 2.816 -3.154 1.00 0.00 C ATOM 379 O ALA A 27 -3.967 1.954 -3.989 1.00 0.00 O ATOM 380 CB ALA A 27 -4.168 2.523 -0.682 1.00 0.00 C ATOM 0 H ALA A 27 -3.882 5.022 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.496 2.452 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.400 1.465 -0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.547 2.658 0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.094 3.086 -0.565 1.00 0.00 H new ATOM 386 N THR A 28 -5.217 3.686 -3.283 1.00 0.00 N ATOM 387 CA THR A 28 -6.209 3.633 -4.352 1.00 0.00 C ATOM 388 C THR A 28 -5.592 3.875 -5.733 1.00 0.00 C ATOM 389 O THR A 28 -6.074 3.352 -6.738 1.00 0.00 O ATOM 390 CB THR A 28 -7.310 4.684 -4.104 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.708 4.650 -2.729 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.528 4.431 -4.979 1.00 0.00 C ATOM 0 H THR A 28 -5.351 4.468 -2.642 1.00 0.00 H new ATOM 0 HA THR A 28 -6.632 2.628 -4.343 1.00 0.00 H new ATOM 0 HB THR A 28 -6.900 5.662 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.406 5.320 -2.574 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.284 5.190 -4.778 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.238 4.476 -6.029 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.936 3.445 -4.758 1.00 0.00 H new ATOM 400 N TYR A 29 -4.511 4.646 -5.783 1.00 0.00 N ATOM 401 CA TYR A 29 -3.929 5.045 -7.058 1.00 0.00 C ATOM 402 C TYR A 29 -2.732 4.167 -7.384 1.00 0.00 C ATOM 403 O TYR A 29 -2.327 4.023 -8.536 1.00 0.00 O ATOM 404 CB TYR A 29 -3.505 6.517 -6.994 1.00 0.00 C ATOM 405 CG TYR A 29 -2.942 7.052 -8.293 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.576 6.790 -9.497 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.792 7.831 -8.313 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.075 7.278 -10.690 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.282 8.323 -9.501 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.931 8.048 -10.684 1.00 0.00 C ATOM 411 OH TYR A 29 -1.434 8.542 -11.869 1.00 0.00 O ATOM 0 H TYR A 29 -4.024 5.005 -4.962 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.674 4.923 -7.845 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.366 7.120 -6.707 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.757 6.635 -6.210 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.477 6.194 -9.504 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.287 8.056 -7.385 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.577 7.057 -11.621 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.381 8.919 -9.501 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.624 9.065 -11.691 1.00 0.00 H new ATOM 421 N THR A 30 -2.188 3.572 -6.348 1.00 0.00 N ATOM 422 CA THR A 30 -0.950 2.824 -6.462 1.00 0.00 C ATOM 423 C THR A 30 -1.202 1.324 -6.644 1.00 0.00 C ATOM 424 O THR A 30 -0.270 0.553 -6.877 1.00 0.00 O ATOM 425 CB THR A 30 -0.080 3.056 -5.219 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.313 4.375 -4.706 1.00 0.00 O ATOM 427 CG2 THR A 30 1.388 2.916 -5.563 1.00 0.00 C ATOM 0 H THR A 30 -2.584 3.590 -5.408 1.00 0.00 H new ATOM 0 HA THR A 30 -0.430 3.184 -7.350 1.00 0.00 H new ATOM 0 HB THR A 30 -0.345 2.310 -4.470 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.142 4.386 -3.741 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.989 3.084 -4.669 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.578 1.913 -5.945 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.655 3.650 -6.323 1.00 0.00 H new ATOM 435 N GLY A 31 -2.459 0.913 -6.536 1.00 0.00 N ATOM 436 CA GLY A 31 -2.795 -0.488 -6.729 1.00 0.00 C ATOM 437 C GLY A 31 -2.488 -1.331 -5.507 1.00 0.00 C ATOM 438 O GLY A 31 -2.074 -2.486 -5.619 1.00 0.00 O ATOM 0 H GLY A 31 -3.250 1.520 -6.319 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.855 -0.575 -6.970 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.241 -0.877 -7.584 1.00 0.00 H new ATOM 442 N CYS A 32 -2.693 -0.750 -4.339 1.00 0.00 N ATOM 443 CA CYS A 32 -2.469 -1.433 -3.078 1.00 0.00 C ATOM 444 C CYS A 32 -3.718 -1.314 -2.216 1.00 0.00 C ATOM 445 O CYS A 32 -4.488 -0.368 -2.372 1.00 0.00 O ATOM 446 CB CYS A 32 -1.264 -0.816 -2.364 1.00 0.00 C ATOM 447 SG CYS A 32 -0.866 -1.588 -0.765 1.00 0.00 S ATOM 0 H CYS A 32 -3.020 0.211 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.261 -2.487 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.394 -0.889 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.455 0.245 -2.204 1.00 0.00 H new ATOM 452 N ILE A 33 -3.944 -2.264 -1.323 1.00 0.00 N ATOM 453 CA ILE A 33 -5.127 -2.216 -0.484 1.00 0.00 C ATOM 454 C ILE A 33 -4.777 -2.224 0.998 1.00 0.00 C ATOM 455 O ILE A 33 -3.763 -2.795 1.416 1.00 0.00 O ATOM 456 CB ILE A 33 -6.095 -3.373 -0.797 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.368 -4.716 -0.722 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.714 -3.166 -2.174 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.268 -5.910 -0.954 1.00 0.00 C ATOM 0 H ILE A 33 -3.334 -3.065 -1.163 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.625 -1.274 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.892 -3.383 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.567 -4.727 -1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.899 -4.811 0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.398 -3.986 -2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.261 -2.223 -2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.926 -3.140 -2.927 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.682 -6.826 -0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.054 -5.925 -0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.717 -5.840 -1.945 1.00 0.00 H new ATOM 471 N ILE A 34 -5.621 -1.570 1.780 1.00 0.00 N ATOM 472 CA ILE A 34 -5.462 -1.516 3.220 1.00 0.00 C ATOM 473 C ILE A 34 -6.505 -2.408 3.882 1.00 0.00 C ATOM 474 O ILE A 34 -7.707 -2.172 3.753 1.00 0.00 O ATOM 475 CB ILE A 34 -5.622 -0.080 3.758 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.603 0.853 3.098 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.464 -0.069 5.270 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.776 2.311 3.467 1.00 0.00 C ATOM 0 H ILE A 34 -6.435 -1.063 1.432 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.456 -1.862 3.455 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.621 0.280 3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.599 0.534 3.378 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.680 0.751 2.015 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.579 0.950 5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.225 -0.707 5.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.475 -0.442 5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.017 2.907 2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.766 2.649 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.669 2.429 4.545 1.00 0.00 H new ATOM 490 N ILE A 35 -6.043 -3.434 4.574 1.00 0.00 N ATOM 491 CA ILE A 35 -6.939 -4.377 5.228 1.00 0.00 C ATOM 492 C ILE A 35 -6.665 -4.437 6.731 1.00 0.00 C ATOM 493 O ILE A 35 -5.512 -4.538 7.162 1.00 0.00 O ATOM 494 CB ILE A 35 -6.831 -5.793 4.604 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.372 -6.269 4.585 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.418 -5.798 3.194 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.185 -7.675 4.058 1.00 0.00 C ATOM 0 H ILE A 35 -5.051 -3.638 4.699 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.957 -4.019 5.073 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.405 -6.485 5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.786 -5.583 3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.971 -6.216 5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.335 -6.798 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.468 -5.507 3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.871 -5.092 2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.126 -7.933 4.078 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.741 -8.374 4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.553 -7.731 3.033 1.00 0.00 H new ATOM 509 N PRO A 36 -7.724 -4.338 7.549 1.00 0.00 N ATOM 510 CA PRO A 36 -7.614 -4.425 9.008 1.00 0.00 C ATOM 511 C PRO A 36 -7.359 -5.855 9.486 1.00 0.00 C ATOM 512 O PRO A 36 -7.043 -6.083 10.655 1.00 0.00 O ATOM 513 CB PRO A 36 -8.977 -3.944 9.495 1.00 0.00 C ATOM 514 CG PRO A 36 -9.912 -4.264 8.382 1.00 0.00 C ATOM 515 CD PRO A 36 -9.117 -4.120 7.111 1.00 0.00 C ATOM 0 HA PRO A 36 -6.776 -3.840 9.388 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.269 -4.450 10.415 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.966 -2.875 9.708 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.305 -5.276 8.483 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.767 -3.588 8.385 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.421 -4.851 6.362 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.248 -3.134 6.665 1.00 0.00 H new ATOM 523 N GLY A 37 -7.524 -6.812 8.579 1.00 0.00 N ATOM 524 CA GLY A 37 -7.262 -8.198 8.897 1.00 0.00 C ATOM 525 C GLY A 37 -5.840 -8.599 8.570 1.00 0.00 C ATOM 526 O GLY A 37 -4.910 -7.817 8.757 1.00 0.00 O ATOM 0 H GLY A 37 -7.837 -6.647 7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.451 -8.368 9.957 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.954 -8.833 8.344 1.00 0.00 H new ATOM 530 N ALA A 38 -5.674 -9.810 8.060 1.00 0.00 N ATOM 531 CA ALA A 38 -4.346 -10.339 7.767 1.00 0.00 C ATOM 532 C ALA A 38 -4.364 -11.255 6.542 1.00 0.00 C ATOM 533 O ALA A 38 -3.395 -11.967 6.281 1.00 0.00 O ATOM 534 CB ALA A 38 -3.789 -11.076 8.980 1.00 0.00 C ATOM 0 H ALA A 38 -6.440 -10.446 7.840 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.694 -9.496 7.538 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.798 -11.465 8.746 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.719 -10.389 9.823 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.451 -11.902 9.239 1.00 0.00 H new ATOM 540 N THR A 39 -5.459 -11.230 5.786 1.00 0.00 N ATOM 541 CA THR A 39 -5.567 -12.052 4.584 1.00 0.00 C ATOM 542 C THR A 39 -4.959 -11.337 3.382 1.00 0.00 C ATOM 543 O THR A 39 -5.596 -10.498 2.746 1.00 0.00 O ATOM 544 CB THR A 39 -7.023 -12.401 4.264 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.718 -12.755 5.467 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.111 -13.558 3.275 1.00 0.00 C ATOM 0 H THR A 39 -6.278 -10.654 5.982 1.00 0.00 H new ATOM 0 HA THR A 39 -5.019 -12.973 4.783 1.00 0.00 H new ATOM 0 HB THR A 39 -7.484 -11.523 3.813 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.649 -12.975 5.254 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.158 -13.781 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.609 -13.283 2.348 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.629 -14.438 3.701 1.00 0.00 H new ATOM 554 N CYS A 40 -3.729 -11.687 3.095 1.00 0.00 N ATOM 555 CA CYS A 40 -2.968 -11.102 1.999 1.00 0.00 C ATOM 556 C CYS A 40 -1.843 -12.049 1.597 1.00 0.00 C ATOM 557 O CYS A 40 -0.873 -12.223 2.337 1.00 0.00 O ATOM 558 CB CYS A 40 -2.399 -9.733 2.397 1.00 0.00 C ATOM 559 SG CYS A 40 -1.313 -8.967 1.143 1.00 0.00 S ATOM 0 H CYS A 40 -3.214 -12.395 3.618 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.634 -10.953 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.228 -9.056 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.839 -9.843 3.325 1.00 0.00 H new ATOM 564 N PRO A 41 -1.979 -12.706 0.430 1.00 0.00 N ATOM 565 CA PRO A 41 -0.997 -13.684 -0.052 1.00 0.00 C ATOM 566 C PRO A 41 0.397 -13.086 -0.231 1.00 0.00 C ATOM 567 O PRO A 41 0.560 -11.870 -0.347 1.00 0.00 O ATOM 568 CB PRO A 41 -1.558 -14.146 -1.401 1.00 0.00 C ATOM 569 CG PRO A 41 -2.576 -13.129 -1.783 1.00 0.00 C ATOM 570 CD PRO A 41 -3.107 -12.558 -0.500 1.00 0.00 C ATOM 0 HA PRO A 41 -0.866 -14.495 0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.770 -14.212 -2.151 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.005 -15.137 -1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.132 -12.349 -2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.377 -13.582 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.399 -11.514 -0.615 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.988 -13.099 -0.153 1.00 0.00 H new ATOM 578 N GLY A 42 1.394 -13.959 -0.297 1.00 0.00 N ATOM 579 CA GLY A 42 2.778 -13.530 -0.354 1.00 0.00 C ATOM 580 C GLY A 42 3.155 -12.868 -1.666 1.00 0.00 C ATOM 581 O GLY A 42 4.304 -12.469 -1.850 1.00 0.00 O ATOM 0 H GLY A 42 1.265 -14.971 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.968 -12.833 0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.424 -14.393 -0.193 1.00 0.00 H new ATOM 585 N ASP A 43 2.199 -12.737 -2.580 1.00 0.00 N ATOM 586 CA ASP A 43 2.461 -12.081 -3.851 1.00 0.00 C ATOM 587 C ASP A 43 1.944 -10.657 -3.788 1.00 0.00 C ATOM 588 O ASP A 43 2.287 -9.812 -4.614 1.00 0.00 O ATOM 589 CB ASP A 43 1.795 -12.834 -5.008 1.00 0.00 C ATOM 590 CG ASP A 43 2.290 -14.262 -5.143 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.735 -15.150 -4.458 1.00 0.00 O ATOM 592 OD2 ASP A 43 3.224 -14.501 -5.933 1.00 0.00 O ATOM 0 H ASP A 43 1.243 -13.074 -2.464 1.00 0.00 H new ATOM 0 HA ASP A 43 3.536 -12.077 -4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.716 -12.841 -4.857 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.983 -12.300 -5.939 1.00 0.00 H new ATOM 597 N TYR A 44 1.109 -10.401 -2.787 1.00 0.00 N ATOM 598 CA TYR A 44 0.539 -9.083 -2.581 1.00 0.00 C ATOM 599 C TYR A 44 1.029 -8.504 -1.264 1.00 0.00 C ATOM 600 O TYR A 44 0.560 -7.462 -0.820 1.00 0.00 O ATOM 601 CB TYR A 44 -0.990 -9.154 -2.585 1.00 0.00 C ATOM 602 CG TYR A 44 -1.571 -9.743 -3.843 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.971 -9.527 -5.070 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.727 -10.505 -3.804 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.498 -10.060 -6.227 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.265 -11.043 -4.953 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.650 -10.814 -6.165 1.00 0.00 C ATOM 608 OH TYR A 44 -3.184 -11.346 -7.315 1.00 0.00 O ATOM 0 H TYR A 44 0.813 -11.097 -2.103 1.00 0.00 H new ATOM 0 HA TYR A 44 0.859 -8.435 -3.397 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.318 -9.748 -1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.391 -8.150 -2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.073 -8.930 -5.123 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.215 -10.681 -2.857 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.011 -9.888 -7.176 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.163 -11.641 -4.904 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.995 -11.851 -7.096 1.00 0.00 H new ATOM 618 N ALA A 45 1.977 -9.190 -0.646 1.00 0.00 N ATOM 619 CA ALA A 45 2.559 -8.743 0.612 1.00 0.00 C ATOM 620 C ALA A 45 3.961 -8.202 0.362 1.00 0.00 C ATOM 621 O ALA A 45 4.881 -8.417 1.152 1.00 0.00 O ATOM 622 CB ALA A 45 2.591 -9.892 1.609 1.00 0.00 C ATOM 0 H ALA A 45 2.363 -10.066 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 45 1.947 -7.945 1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.028 -9.548 2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.576 -10.245 1.790 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.192 -10.707 1.206 1.00 0.00 H new ATOM 628 N ASN A 46 4.114 -7.488 -0.741 1.00 0.00 N ATOM 629 CA ASN A 46 5.414 -6.991 -1.152 1.00 0.00 C ATOM 630 C ASN A 46 5.454 -5.476 -1.032 1.00 0.00 C ATOM 631 O ASN A 46 5.866 -4.985 0.039 1.00 0.00 O ATOM 632 CB ASN A 46 5.719 -7.424 -2.587 1.00 0.00 C ATOM 633 CG ASN A 46 7.133 -7.082 -3.018 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.401 -6.871 -4.202 1.00 0.00 O ATOM 635 ND2 ASN A 46 8.046 -7.025 -2.061 1.00 0.00 N ATOM 636 OXT ASN A 46 5.041 -4.787 -1.985 1.00 0.00 O ATOM 0 H ASN A 46 3.350 -7.239 -1.369 1.00 0.00 H new ATOM 0 HA ASN A 46 6.176 -7.413 -0.497 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.567 -8.500 -2.677 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.012 -6.945 -3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.014 -6.799 -2.292 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.782 -7.207 -1.093 1.00 0.00 H new TER 643 ASN A 46