USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 TYR OH : rot 6:sc= 0.00345 USER MOD Set 1.2: A 37 GLN : amide:sc= -2.13! C(o=-2.1!,f=-7!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -132:sc= 0.731 (180deg=0) USER MOD Set 2.2: A 29 ASN : amide:sc= 0.607 K(o=1.3,f=-3.3) USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.266 (180deg=-0.549) USER MOD Single : A 5 TYR OH : rot 165:sc= -0.839 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0.132 X(o=0.13,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.0296 X(o=0.03,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0851 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.19 X(o=-0.19,f=-0.2) USER MOD Single : A 27 THR OG1 : rot -134:sc= 0.418 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 9:sc= 0.377 USER MOD Single : A 44 ASN : amide:sc= -3.61 K(o=-3.6,f=-7!) USER MOD Single : A 49 TYR OH : rot 30:sc= -0.964 USER MOD Single : A 54 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.47) USER MOD Single : A 62 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0443) USER MOD Single : A 64 HIS : no HE2:sc= -1.41 K(o=-1.4,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.340 -13.197 -5.567 1.00 0.00 N ATOM 2 CA VAL A 1 -0.661 -12.048 -4.910 1.00 0.00 C ATOM 3 C VAL A 1 -0.849 -10.875 -5.890 1.00 0.00 C ATOM 4 O VAL A 1 -1.252 -11.136 -7.008 1.00 0.00 O ATOM 5 CB VAL A 1 0.875 -12.338 -4.734 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.122 -13.443 -3.737 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.544 -12.679 -6.050 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.144 -14.068 -5.033 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.366 -13.028 -5.589 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.985 -13.300 -6.539 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.069 -11.848 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 1 1.317 -11.417 -4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.194 -13.615 -3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.713 -13.157 -2.768 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.637 -14.357 -4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.603 -12.872 -5.880 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.077 -13.567 -6.476 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.433 -11.844 -6.742 1.00 0.00 H new ATOM 19 N ARG A 2 -0.582 -9.650 -5.499 1.00 0.00 N ATOM 20 CA ARG A 2 -0.753 -8.492 -6.447 1.00 0.00 C ATOM 21 C ARG A 2 0.260 -7.399 -6.157 1.00 0.00 C ATOM 22 O ARG A 2 1.063 -7.508 -5.253 1.00 0.00 O ATOM 23 CB ARG A 2 -2.215 -7.888 -6.377 1.00 0.00 C ATOM 24 CG ARG A 2 -2.657 -7.491 -4.959 1.00 0.00 C ATOM 25 CD ARG A 2 -3.064 -8.775 -4.221 1.00 0.00 C ATOM 26 NE ARG A 2 -3.883 -8.535 -2.994 1.00 0.00 N ATOM 27 CZ ARG A 2 -5.061 -9.096 -2.875 1.00 0.00 C ATOM 28 NH1 ARG A 2 -5.295 -10.278 -3.376 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.985 -8.451 -2.243 1.00 0.00 N ATOM 0 H ARG A 2 -0.253 -9.399 -4.567 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.587 -8.879 -7.452 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.267 -7.011 -7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.919 -8.619 -6.775 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.846 -6.988 -4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.493 -6.792 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.628 -9.411 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.164 -9.324 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.525 -7.935 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.555 -10.779 -3.869 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.218 -10.701 -3.275 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.788 -7.530 -1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.912 -8.863 -2.135 1.00 0.00 H new ATOM 43 N ASP A 3 0.198 -6.379 -6.947 1.00 0.00 N ATOM 44 CA ASP A 3 1.095 -5.207 -6.811 1.00 0.00 C ATOM 45 C ASP A 3 -0.049 -4.196 -6.673 1.00 0.00 C ATOM 46 O ASP A 3 -0.961 -4.198 -7.497 1.00 0.00 O ATOM 47 CB ASP A 3 1.918 -5.076 -8.098 1.00 0.00 C ATOM 48 CG ASP A 3 3.388 -4.983 -7.719 1.00 0.00 C ATOM 49 OD1 ASP A 3 3.888 -6.062 -7.430 1.00 0.00 O ATOM 50 OD2 ASP A 3 3.892 -3.868 -7.735 1.00 0.00 O ATOM 0 H ASP A 3 -0.467 -6.304 -7.717 1.00 0.00 H new ATOM 0 HA ASP A 3 1.853 -5.164 -6.029 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.747 -5.935 -8.747 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.613 -4.190 -8.655 1.00 0.00 H new ATOM 55 N ALA A 4 0.023 -3.369 -5.664 1.00 0.00 N ATOM 56 CA ALA A 4 -1.055 -2.349 -5.414 1.00 0.00 C ATOM 57 C ALA A 4 -0.692 -1.505 -4.186 1.00 0.00 C ATOM 58 O ALA A 4 0.351 -1.685 -3.574 1.00 0.00 O ATOM 59 CB ALA A 4 -2.360 -3.055 -5.125 1.00 0.00 C ATOM 0 H ALA A 4 0.789 -3.351 -4.991 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.151 -1.715 -6.295 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.141 -2.316 -4.944 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.636 -3.673 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.245 -3.685 -4.243 1.00 0.00 H new ATOM 65 N TYR A 5 -1.588 -0.600 -3.862 1.00 0.00 N ATOM 66 CA TYR A 5 -1.379 0.274 -2.676 1.00 0.00 C ATOM 67 C TYR A 5 -2.104 -0.537 -1.604 1.00 0.00 C ATOM 68 O TYR A 5 -3.261 -0.882 -1.762 1.00 0.00 O ATOM 69 CB TYR A 5 -2.082 1.572 -2.876 1.00 0.00 C ATOM 70 CG TYR A 5 -1.239 2.700 -3.413 1.00 0.00 C ATOM 71 CD1 TYR A 5 0.064 2.880 -3.031 1.00 0.00 C ATOM 72 CD2 TYR A 5 -1.815 3.576 -4.294 1.00 0.00 C ATOM 73 CE1 TYR A 5 0.775 3.929 -3.519 1.00 0.00 C ATOM 74 CE2 TYR A 5 -1.094 4.625 -4.783 1.00 0.00 C ATOM 75 CZ TYR A 5 0.211 4.807 -4.405 1.00 0.00 C ATOM 76 OH TYR A 5 0.946 5.846 -4.919 1.00 0.00 O ATOM 0 H TYR A 5 -2.455 -0.434 -4.373 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.338 0.511 -2.456 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.916 1.410 -3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.507 1.884 -1.922 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.526 2.188 -2.342 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.841 3.436 -4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.798 4.072 -3.204 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.554 5.317 -5.473 1.00 0.00 H new ATOM 0 HH TYR A 5 0.483 6.221 -5.697 1.00 0.00 H new ATOM 86 N ILE A 6 -1.436 -0.798 -0.526 1.00 0.00 N ATOM 87 CA ILE A 6 -2.077 -1.602 0.549 1.00 0.00 C ATOM 88 C ILE A 6 -3.138 -0.821 1.312 1.00 0.00 C ATOM 89 O ILE A 6 -3.007 0.361 1.578 1.00 0.00 O ATOM 90 CB ILE A 6 -0.971 -2.098 1.501 1.00 0.00 C ATOM 91 CG1 ILE A 6 -1.578 -2.756 2.771 1.00 0.00 C ATOM 92 CG2 ILE A 6 -0.006 -1.004 1.905 1.00 0.00 C ATOM 93 CD1 ILE A 6 -0.973 -4.122 2.961 1.00 0.00 C ATOM 0 H ILE A 6 -0.480 -0.494 -0.338 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.597 -2.444 0.093 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.406 -2.843 0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.383 -2.135 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.661 -2.836 2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.749 -1.414 2.575 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.479 -0.600 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.550 -0.209 2.415 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.397 -4.587 3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.190 -4.741 2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.107 -4.029 3.079 1.00 0.00 H new ATOM 105 N ALA A 7 -4.158 -1.564 1.651 1.00 0.00 N ATOM 106 CA ALA A 7 -5.324 -1.013 2.411 1.00 0.00 C ATOM 107 C ALA A 7 -4.962 -0.538 3.802 1.00 0.00 C ATOM 108 O ALA A 7 -3.938 -0.929 4.322 1.00 0.00 O ATOM 109 CB ALA A 7 -6.367 -2.093 2.525 1.00 0.00 C ATOM 0 H ALA A 7 -4.235 -2.556 1.428 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.690 -0.145 1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.227 -1.712 3.076 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.683 -2.401 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.948 -2.949 3.053 1.00 0.00 H new ATOM 115 N LYS A 8 -5.788 0.295 4.374 1.00 0.00 N ATOM 116 CA LYS A 8 -5.478 0.775 5.742 1.00 0.00 C ATOM 117 C LYS A 8 -6.604 0.337 6.678 1.00 0.00 C ATOM 118 O LYS A 8 -6.430 -0.601 7.431 1.00 0.00 O ATOM 119 CB LYS A 8 -5.369 2.277 5.716 1.00 0.00 C ATOM 120 CG LYS A 8 -4.309 2.716 6.732 1.00 0.00 C ATOM 121 CD LYS A 8 -4.466 4.196 7.064 1.00 0.00 C ATOM 122 CE LYS A 8 -5.753 4.389 7.912 1.00 0.00 C ATOM 123 NZ LYS A 8 -5.828 5.803 8.361 1.00 0.00 N ATOM 0 H LYS A 8 -6.647 0.656 3.960 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.535 0.357 6.096 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.097 2.618 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.331 2.729 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.401 2.122 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.313 2.531 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.595 4.553 7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.527 4.783 6.148 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.634 4.134 7.323 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.741 3.721 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.687 5.941 8.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.992 6.029 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.857 6.430 7.531 1.00 0.00 H new ATOM 137 N ASN A 9 -7.721 1.027 6.599 1.00 0.00 N ATOM 138 CA ASN A 9 -8.887 0.686 7.470 1.00 0.00 C ATOM 139 C ASN A 9 -10.246 0.771 6.728 1.00 0.00 C ATOM 140 O ASN A 9 -10.893 -0.248 6.598 1.00 0.00 O ATOM 141 CB ASN A 9 -8.868 1.647 8.701 1.00 0.00 C ATOM 142 CG ASN A 9 -9.654 1.038 9.876 1.00 0.00 C ATOM 143 OD1 ASN A 9 -9.105 0.553 10.845 1.00 0.00 O ATOM 144 ND2 ASN A 9 -10.950 1.033 9.843 1.00 0.00 N ATOM 0 H ASN A 9 -7.872 1.813 5.966 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.790 -0.353 7.786 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.839 1.837 9.005 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.302 2.608 8.426 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.478 0.630 10.617 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.441 1.433 9.043 1.00 0.00 H new ATOM 151 N TYR A 10 -10.653 1.919 6.220 1.00 0.00 N ATOM 152 CA TYR A 10 -11.979 2.042 5.509 1.00 0.00 C ATOM 153 C TYR A 10 -11.995 2.530 4.042 1.00 0.00 C ATOM 154 O TYR A 10 -12.576 3.533 3.656 1.00 0.00 O ATOM 155 CB TYR A 10 -12.870 2.964 6.372 1.00 0.00 C ATOM 156 CG TYR A 10 -13.828 2.132 7.245 1.00 0.00 C ATOM 157 CD1 TYR A 10 -14.715 1.263 6.640 1.00 0.00 C ATOM 158 CD2 TYR A 10 -13.819 2.232 8.619 1.00 0.00 C ATOM 159 CE1 TYR A 10 -15.578 0.502 7.398 1.00 0.00 C ATOM 160 CE2 TYR A 10 -14.685 1.465 9.371 1.00 0.00 C ATOM 161 CZ TYR A 10 -15.566 0.596 8.767 1.00 0.00 C ATOM 162 OH TYR A 10 -16.422 -0.181 9.517 1.00 0.00 O ATOM 0 H TYR A 10 -10.117 2.786 6.268 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.338 1.018 5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.245 3.593 7.006 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.443 3.631 5.728 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.732 1.179 5.563 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.135 2.910 9.107 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.268 -0.172 6.912 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.672 1.547 10.448 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.285 0.007 10.469 1.00 0.00 H new ATOM 172 N ASN A 11 -11.331 1.741 3.250 1.00 0.00 N ATOM 173 CA ASN A 11 -11.208 1.996 1.772 1.00 0.00 C ATOM 174 C ASN A 11 -10.222 3.132 1.554 1.00 0.00 C ATOM 175 O ASN A 11 -10.396 3.975 0.693 1.00 0.00 O ATOM 176 CB ASN A 11 -12.589 2.387 1.180 1.00 0.00 C ATOM 177 CG ASN A 11 -12.738 1.907 -0.269 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.320 0.873 -0.515 1.00 0.00 O ATOM 179 ND2 ASN A 11 -12.250 2.580 -1.267 1.00 0.00 N ATOM 0 H ASN A 11 -10.849 0.900 3.567 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.857 1.092 1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.382 1.956 1.790 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.709 3.470 1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.363 2.234 -2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.754 3.455 -1.098 1.00 0.00 H new ATOM 186 N CYS A 12 -9.215 3.073 2.369 1.00 0.00 N ATOM 187 CA CYS A 12 -8.098 4.034 2.386 1.00 0.00 C ATOM 188 C CYS A 12 -6.858 3.157 2.377 1.00 0.00 C ATOM 189 O CYS A 12 -6.967 1.970 2.608 1.00 0.00 O ATOM 190 CB CYS A 12 -8.185 4.837 3.659 1.00 0.00 C ATOM 191 SG CYS A 12 -9.760 5.684 3.888 1.00 0.00 S ATOM 0 H CYS A 12 -9.122 2.340 3.073 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.099 4.736 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.015 4.174 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.383 5.575 3.666 1.00 0.00 H new ATOM 196 N VAL A 13 -5.748 3.752 2.137 1.00 0.00 N ATOM 197 CA VAL A 13 -4.440 3.046 2.088 1.00 0.00 C ATOM 198 C VAL A 13 -3.499 3.632 3.139 1.00 0.00 C ATOM 199 O VAL A 13 -3.879 4.558 3.831 1.00 0.00 O ATOM 200 CB VAL A 13 -3.873 3.230 0.691 1.00 0.00 C ATOM 201 CG1 VAL A 13 -4.706 2.412 -0.257 1.00 0.00 C ATOM 202 CG2 VAL A 13 -3.947 4.666 0.223 1.00 0.00 C ATOM 0 H VAL A 13 -5.679 4.754 1.962 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.559 1.984 2.304 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.827 2.925 0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.321 2.525 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.662 1.362 0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.740 2.755 -0.221 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.529 4.744 -0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.987 4.991 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.378 5.300 0.903 1.00 0.00 H new ATOM 212 N TYR A 14 -2.318 3.098 3.241 1.00 0.00 N ATOM 213 CA TYR A 14 -1.380 3.650 4.247 1.00 0.00 C ATOM 214 C TYR A 14 -0.814 4.955 3.693 1.00 0.00 C ATOM 215 O TYR A 14 -1.098 5.313 2.572 1.00 0.00 O ATOM 216 CB TYR A 14 -0.241 2.673 4.470 1.00 0.00 C ATOM 217 CG TYR A 14 -0.621 1.560 5.472 1.00 0.00 C ATOM 218 CD1 TYR A 14 -1.390 0.467 5.129 1.00 0.00 C ATOM 219 CD2 TYR A 14 -0.183 1.667 6.778 1.00 0.00 C ATOM 220 CE1 TYR A 14 -1.710 -0.489 6.076 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.501 0.710 7.720 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.270 -0.373 7.371 1.00 0.00 C ATOM 223 OH TYR A 14 -1.596 -1.325 8.320 1.00 0.00 O ATOM 0 H TYR A 14 -1.968 2.319 2.683 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.896 3.821 5.192 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.042 2.223 3.518 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.631 3.212 4.840 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.744 0.357 4.115 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.419 2.515 7.067 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.314 -1.338 5.793 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.144 0.813 8.734 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.197 -1.079 9.181 1.00 0.00 H new ATOM 233 N GLU A 15 -0.043 5.620 4.504 1.00 0.00 N ATOM 234 CA GLU A 15 0.602 6.902 4.110 1.00 0.00 C ATOM 235 C GLU A 15 2.045 6.665 4.552 1.00 0.00 C ATOM 236 O GLU A 15 2.484 7.112 5.594 1.00 0.00 O ATOM 237 CB GLU A 15 -0.010 8.105 4.878 1.00 0.00 C ATOM 238 CG GLU A 15 0.498 9.445 4.253 1.00 0.00 C ATOM 239 CD GLU A 15 -0.002 10.628 5.096 1.00 0.00 C ATOM 240 OE1 GLU A 15 -1.213 10.732 5.196 1.00 0.00 O ATOM 241 OE2 GLU A 15 0.850 11.353 5.587 1.00 0.00 O ATOM 0 H GLU A 15 0.174 5.318 5.454 1.00 0.00 H new ATOM 0 HA GLU A 15 0.484 7.146 3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.098 8.061 4.833 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.268 8.056 5.931 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.587 9.449 4.212 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.140 9.539 3.228 1.00 0.00 H new ATOM 248 N CYS A 16 2.786 5.943 3.767 1.00 0.00 N ATOM 249 CA CYS A 16 4.200 5.686 4.157 1.00 0.00 C ATOM 250 C CYS A 16 4.980 6.881 3.632 1.00 0.00 C ATOM 251 O CYS A 16 4.539 7.563 2.723 1.00 0.00 O ATOM 252 CB CYS A 16 4.657 4.395 3.488 1.00 0.00 C ATOM 253 SG CYS A 16 4.121 4.259 1.767 1.00 0.00 S ATOM 0 H CYS A 16 2.484 5.525 2.887 1.00 0.00 H new ATOM 0 HA CYS A 16 4.340 5.571 5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.745 4.337 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.271 3.545 4.051 1.00 0.00 H new ATOM 258 N PHE A 17 6.110 7.108 4.243 1.00 0.00 N ATOM 259 CA PHE A 17 6.979 8.250 3.826 1.00 0.00 C ATOM 260 C PHE A 17 8.390 7.752 3.511 1.00 0.00 C ATOM 261 O PHE A 17 9.229 8.507 3.065 1.00 0.00 O ATOM 262 CB PHE A 17 7.012 9.312 4.956 1.00 0.00 C ATOM 263 CG PHE A 17 6.180 10.573 4.585 1.00 0.00 C ATOM 264 CD1 PHE A 17 4.822 10.503 4.310 1.00 0.00 C ATOM 265 CD2 PHE A 17 6.798 11.813 4.531 1.00 0.00 C ATOM 266 CE1 PHE A 17 4.106 11.643 3.988 1.00 0.00 C ATOM 267 CE2 PHE A 17 6.081 12.951 4.209 1.00 0.00 C ATOM 268 CZ PHE A 17 4.734 12.868 3.939 1.00 0.00 C ATOM 0 H PHE A 17 6.472 6.551 5.017 1.00 0.00 H new ATOM 0 HA PHE A 17 6.571 8.706 2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.622 8.877 5.876 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.044 9.602 5.153 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.318 9.549 4.348 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.854 11.891 4.743 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.050 11.572 3.774 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.580 13.908 4.169 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.173 13.757 3.690 1.00 0.00 H new ATOM 278 N ARG A 18 8.632 6.485 3.759 1.00 0.00 N ATOM 279 CA ARG A 18 9.982 5.901 3.476 1.00 0.00 C ATOM 280 C ARG A 18 9.867 4.545 2.814 1.00 0.00 C ATOM 281 O ARG A 18 9.248 3.632 3.333 1.00 0.00 O ATOM 282 CB ARG A 18 10.856 5.626 4.731 1.00 0.00 C ATOM 283 CG ARG A 18 11.263 6.890 5.502 1.00 0.00 C ATOM 284 CD ARG A 18 10.207 7.227 6.541 1.00 0.00 C ATOM 285 NE ARG A 18 10.753 8.355 7.375 1.00 0.00 N ATOM 286 CZ ARG A 18 10.008 9.270 7.945 1.00 0.00 C ATOM 287 NH1 ARG A 18 8.712 9.251 7.808 1.00 0.00 N ATOM 288 NH2 ARG A 18 10.614 10.183 8.653 1.00 0.00 N ATOM 0 H ARG A 18 7.952 5.831 4.145 1.00 0.00 H new ATOM 0 HA ARG A 18 10.446 6.664 2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.310 4.964 5.403 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.757 5.095 4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.227 6.735 5.988 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.385 7.724 4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.273 7.520 6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.987 6.359 7.163 1.00 0.00 H new ATOM 0 HE ARG A 18 11.763 8.410 7.504 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.269 8.519 7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.141 9.968 8.256 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.630 10.166 8.746 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.072 10.914 9.114 1.00 0.00 H new ATOM 302 N ASP A 19 10.496 4.455 1.678 1.00 0.00 N ATOM 303 CA ASP A 19 10.494 3.189 0.901 1.00 0.00 C ATOM 304 C ASP A 19 10.845 2.058 1.871 1.00 0.00 C ATOM 305 O ASP A 19 10.226 1.016 1.920 1.00 0.00 O ATOM 306 CB ASP A 19 11.517 3.329 -0.211 1.00 0.00 C ATOM 307 CG ASP A 19 11.127 2.396 -1.365 1.00 0.00 C ATOM 308 OD1 ASP A 19 9.981 2.522 -1.761 1.00 0.00 O ATOM 309 OD2 ASP A 19 11.962 1.621 -1.796 1.00 0.00 O ATOM 0 H ASP A 19 11.020 5.218 1.249 1.00 0.00 H new ATOM 0 HA ASP A 19 9.527 2.969 0.448 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.558 4.361 -0.558 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.511 3.077 0.158 1.00 0.00 H new ATOM 314 N SER A 20 11.866 2.331 2.635 1.00 0.00 N ATOM 315 CA SER A 20 12.391 1.382 3.654 1.00 0.00 C ATOM 316 C SER A 20 11.265 0.841 4.521 1.00 0.00 C ATOM 317 O SER A 20 11.133 -0.352 4.714 1.00 0.00 O ATOM 318 CB SER A 20 13.424 2.121 4.536 1.00 0.00 C ATOM 319 OG SER A 20 14.172 2.893 3.603 1.00 0.00 O ATOM 0 H SER A 20 12.378 3.212 2.591 1.00 0.00 H new ATOM 0 HA SER A 20 12.863 0.539 3.148 1.00 0.00 H new ATOM 0 HB2 SER A 20 12.937 2.752 5.279 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.060 1.422 5.079 1.00 0.00 H new ATOM 0 HG SER A 20 14.860 3.404 4.078 1.00 0.00 H new ATOM 325 N TYR A 21 10.493 1.773 5.013 1.00 0.00 N ATOM 326 CA TYR A 21 9.341 1.439 5.891 1.00 0.00 C ATOM 327 C TYR A 21 8.500 0.471 5.103 1.00 0.00 C ATOM 328 O TYR A 21 8.113 -0.564 5.606 1.00 0.00 O ATOM 329 CB TYR A 21 8.578 2.745 6.208 1.00 0.00 C ATOM 330 CG TYR A 21 7.490 2.526 7.267 1.00 0.00 C ATOM 331 CD1 TYR A 21 7.853 2.325 8.581 1.00 0.00 C ATOM 332 CD2 TYR A 21 6.150 2.530 6.931 1.00 0.00 C ATOM 333 CE1 TYR A 21 6.897 2.134 9.552 1.00 0.00 C ATOM 334 CE2 TYR A 21 5.195 2.338 7.908 1.00 0.00 C ATOM 335 CZ TYR A 21 5.561 2.140 9.223 1.00 0.00 C ATOM 336 OH TYR A 21 4.600 1.958 10.197 1.00 0.00 O ATOM 0 H TYR A 21 10.617 2.770 4.838 1.00 0.00 H new ATOM 0 HA TYR A 21 9.631 0.993 6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.281 3.500 6.560 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.124 3.132 5.295 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.899 2.317 8.851 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.850 2.683 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.197 1.979 10.578 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.149 2.343 7.640 1.00 0.00 H new ATOM 0 HH TYR A 21 3.710 1.992 9.789 1.00 0.00 H new ATOM 346 N CYS A 22 8.242 0.815 3.875 1.00 0.00 N ATOM 347 CA CYS A 22 7.412 -0.121 3.071 1.00 0.00 C ATOM 348 C CYS A 22 8.031 -1.506 2.994 1.00 0.00 C ATOM 349 O CYS A 22 7.359 -2.475 3.279 1.00 0.00 O ATOM 350 CB CYS A 22 7.226 0.333 1.651 1.00 0.00 C ATOM 351 SG CYS A 22 5.573 -0.184 1.175 1.00 0.00 S ATOM 0 H CYS A 22 8.554 1.666 3.407 1.00 0.00 H new ATOM 0 HA CYS A 22 6.453 -0.144 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.334 1.415 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.977 -0.112 0.998 1.00 0.00 H new ATOM 356 N ASN A 23 9.275 -1.545 2.602 1.00 0.00 N ATOM 357 CA ASN A 23 10.053 -2.828 2.475 1.00 0.00 C ATOM 358 C ASN A 23 9.906 -3.709 3.724 1.00 0.00 C ATOM 359 O ASN A 23 10.219 -4.885 3.694 1.00 0.00 O ATOM 360 CB ASN A 23 11.546 -2.542 2.286 1.00 0.00 C ATOM 361 CG ASN A 23 12.263 -3.864 2.054 1.00 0.00 C ATOM 362 OD1 ASN A 23 12.173 -4.499 1.023 1.00 0.00 O ATOM 363 ND2 ASN A 23 12.992 -4.320 3.012 1.00 0.00 N ATOM 0 H ASN A 23 9.810 -0.713 2.354 1.00 0.00 H new ATOM 0 HA ASN A 23 9.647 -3.349 1.608 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.700 -1.873 1.439 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.950 -2.041 3.165 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.486 -5.205 2.900 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.076 -3.796 3.883 1.00 0.00 H new ATOM 370 N ASP A 24 9.456 -3.103 4.788 1.00 0.00 N ATOM 371 CA ASP A 24 9.251 -3.799 6.080 1.00 0.00 C ATOM 372 C ASP A 24 7.742 -4.074 6.205 1.00 0.00 C ATOM 373 O ASP A 24 7.272 -5.166 6.450 1.00 0.00 O ATOM 374 CB ASP A 24 9.738 -2.872 7.181 1.00 0.00 C ATOM 375 CG ASP A 24 10.557 -3.663 8.180 1.00 0.00 C ATOM 376 OD1 ASP A 24 11.655 -4.021 7.791 1.00 0.00 O ATOM 377 OD2 ASP A 24 10.032 -3.861 9.261 1.00 0.00 O ATOM 0 H ASP A 24 9.214 -2.112 4.809 1.00 0.00 H new ATOM 0 HA ASP A 24 9.796 -4.740 6.149 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.340 -2.069 6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.889 -2.404 7.680 1.00 0.00 H new ATOM 382 N LEU A 25 7.004 -3.018 6.035 1.00 0.00 N ATOM 383 CA LEU A 25 5.509 -3.029 6.103 1.00 0.00 C ATOM 384 C LEU A 25 4.817 -4.085 5.231 1.00 0.00 C ATOM 385 O LEU A 25 4.031 -4.892 5.693 1.00 0.00 O ATOM 386 CB LEU A 25 5.015 -1.614 5.684 1.00 0.00 C ATOM 387 CG LEU A 25 3.450 -1.517 5.627 1.00 0.00 C ATOM 388 CD1 LEU A 25 2.913 -1.409 7.033 1.00 0.00 C ATOM 389 CD2 LEU A 25 3.001 -0.289 4.870 1.00 0.00 C ATOM 0 H LEU A 25 7.394 -2.096 5.841 1.00 0.00 H new ATOM 0 HA LEU A 25 5.242 -3.294 7.126 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.396 -0.876 6.390 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.427 -1.363 4.707 1.00 0.00 H new ATOM 0 HG LEU A 25 3.077 -2.408 5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.826 -1.341 7.003 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.206 -2.291 7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.319 -0.517 7.510 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.912 -0.252 4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.385 0.604 5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.382 -0.331 3.850 1.00 0.00 H new ATOM 401 N CYS A 26 5.135 -4.035 3.974 1.00 0.00 N ATOM 402 CA CYS A 26 4.535 -4.992 3.003 1.00 0.00 C ATOM 403 C CYS A 26 4.931 -6.419 3.286 1.00 0.00 C ATOM 404 O CYS A 26 4.111 -7.314 3.425 1.00 0.00 O ATOM 405 CB CYS A 26 4.985 -4.547 1.635 1.00 0.00 C ATOM 406 SG CYS A 26 4.266 -2.985 1.091 1.00 0.00 S ATOM 0 H CYS A 26 5.791 -3.367 3.570 1.00 0.00 H new ATOM 0 HA CYS A 26 3.448 -4.982 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.071 -4.454 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.732 -5.322 0.912 1.00 0.00 H new ATOM 411 N THR A 27 6.211 -6.589 3.373 1.00 0.00 N ATOM 412 CA THR A 27 6.782 -7.914 3.641 1.00 0.00 C ATOM 413 C THR A 27 6.095 -8.411 4.902 1.00 0.00 C ATOM 414 O THR A 27 5.636 -9.532 4.907 1.00 0.00 O ATOM 415 CB THR A 27 8.273 -7.682 3.744 1.00 0.00 C ATOM 416 OG1 THR A 27 8.364 -6.621 4.680 1.00 0.00 O ATOM 417 CG2 THR A 27 8.762 -7.071 2.449 1.00 0.00 C ATOM 0 H THR A 27 6.898 -5.843 3.266 1.00 0.00 H new ATOM 0 HA THR A 27 6.629 -8.684 2.885 1.00 0.00 H new ATOM 0 HB THR A 27 8.819 -8.594 3.985 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.988 -5.943 4.346 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.837 -6.899 2.511 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.550 -7.750 1.623 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.252 -6.123 2.279 1.00 0.00 H new ATOM 425 N LYS A 28 6.035 -7.589 5.924 1.00 0.00 N ATOM 426 CA LYS A 28 5.366 -7.979 7.209 1.00 0.00 C ATOM 427 C LYS A 28 3.999 -8.643 6.976 1.00 0.00 C ATOM 428 O LYS A 28 3.614 -9.542 7.700 1.00 0.00 O ATOM 429 CB LYS A 28 5.191 -6.721 8.107 1.00 0.00 C ATOM 430 CG LYS A 28 4.525 -7.075 9.496 1.00 0.00 C ATOM 431 CD LYS A 28 2.958 -6.977 9.425 1.00 0.00 C ATOM 432 CE LYS A 28 2.515 -5.533 9.798 1.00 0.00 C ATOM 433 NZ LYS A 28 1.189 -5.188 9.188 1.00 0.00 N ATOM 0 H LYS A 28 6.428 -6.648 5.922 1.00 0.00 H new ATOM 0 HA LYS A 28 6.005 -8.711 7.704 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.163 -6.259 8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.576 -5.986 7.587 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.814 -8.083 9.793 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.899 -6.397 10.263 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.612 -7.228 8.423 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.506 -7.696 10.108 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.453 -5.439 10.882 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.268 -4.822 9.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.250 -4.256 8.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.935 -5.906 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.461 -5.162 9.931 1.00 0.00 H new ATOM 447 N ASN A 29 3.288 -8.188 5.980 1.00 0.00 N ATOM 448 CA ASN A 29 1.942 -8.808 5.733 1.00 0.00 C ATOM 449 C ASN A 29 2.009 -10.053 4.820 1.00 0.00 C ATOM 450 O ASN A 29 1.025 -10.749 4.631 1.00 0.00 O ATOM 451 CB ASN A 29 1.027 -7.713 5.123 1.00 0.00 C ATOM 452 CG ASN A 29 -0.152 -7.490 6.073 1.00 0.00 C ATOM 453 OD1 ASN A 29 -0.003 -6.936 7.152 1.00 0.00 O ATOM 454 ND2 ASN A 29 -1.324 -7.911 5.699 1.00 0.00 N ATOM 0 H ASN A 29 3.562 -7.440 5.343 1.00 0.00 H new ATOM 0 HA ASN A 29 1.538 -9.169 6.679 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.584 -6.786 4.985 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.670 -8.020 4.140 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.131 -7.780 6.309 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.436 -8.372 4.796 1.00 0.00 H new ATOM 461 N GLY A 30 3.179 -10.275 4.281 1.00 0.00 N ATOM 462 CA GLY A 30 3.458 -11.437 3.370 1.00 0.00 C ATOM 463 C GLY A 30 3.657 -10.978 1.928 1.00 0.00 C ATOM 464 O GLY A 30 3.259 -11.652 0.997 1.00 0.00 O ATOM 0 H GLY A 30 3.989 -9.675 4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.349 -11.964 3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.631 -12.145 3.417 1.00 0.00 H new ATOM 468 N ALA A 31 4.278 -9.845 1.771 1.00 0.00 N ATOM 469 CA ALA A 31 4.512 -9.325 0.394 1.00 0.00 C ATOM 470 C ALA A 31 5.867 -9.854 -0.056 1.00 0.00 C ATOM 471 O ALA A 31 6.674 -10.227 0.779 1.00 0.00 O ATOM 472 CB ALA A 31 4.581 -7.820 0.411 1.00 0.00 C ATOM 0 H ALA A 31 4.632 -9.260 2.528 1.00 0.00 H new ATOM 0 HA ALA A 31 3.705 -9.638 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.752 -7.452 -0.601 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.642 -7.417 0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.399 -7.501 1.057 1.00 0.00 H new ATOM 478 N SER A 32 6.096 -9.859 -1.342 1.00 0.00 N ATOM 479 CA SER A 32 7.417 -10.370 -1.815 1.00 0.00 C ATOM 480 C SER A 32 8.344 -9.213 -1.456 1.00 0.00 C ATOM 481 O SER A 32 9.400 -9.446 -0.903 1.00 0.00 O ATOM 482 CB SER A 32 7.390 -10.615 -3.325 1.00 0.00 C ATOM 483 OG SER A 32 8.639 -11.206 -3.654 1.00 0.00 O ATOM 0 H SER A 32 5.450 -9.543 -2.065 1.00 0.00 H new ATOM 0 HA SER A 32 7.715 -11.322 -1.375 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.565 -11.273 -3.598 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.246 -9.681 -3.868 1.00 0.00 H new ATOM 0 HG SER A 32 8.672 -11.386 -4.617 1.00 0.00 H new ATOM 489 N SER A 33 7.932 -8.009 -1.761 1.00 0.00 N ATOM 490 CA SER A 33 8.797 -6.826 -1.429 1.00 0.00 C ATOM 491 C SER A 33 7.919 -5.600 -1.187 1.00 0.00 C ATOM 492 O SER A 33 6.761 -5.627 -1.577 1.00 0.00 O ATOM 493 CB SER A 33 9.774 -6.575 -2.612 1.00 0.00 C ATOM 494 OG SER A 33 10.725 -7.631 -2.526 1.00 0.00 O ATOM 0 H SER A 33 7.047 -7.791 -2.219 1.00 0.00 H new ATOM 0 HA SER A 33 9.371 -7.021 -0.523 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.251 -6.590 -3.568 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.255 -5.601 -2.528 1.00 0.00 H new ATOM 0 HG SER A 33 10.432 -8.281 -1.854 1.00 0.00 H new ATOM 500 N GLY A 34 8.445 -4.564 -0.581 1.00 0.00 N ATOM 501 CA GLY A 34 7.591 -3.350 -0.347 1.00 0.00 C ATOM 502 C GLY A 34 8.285 -2.050 -0.753 1.00 0.00 C ATOM 503 O GLY A 34 9.455 -1.889 -0.472 1.00 0.00 O ATOM 0 H GLY A 34 9.406 -4.502 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.662 -3.451 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.322 -3.299 0.708 1.00 0.00 H new ATOM 507 N TYR A 35 7.561 -1.179 -1.403 1.00 0.00 N ATOM 508 CA TYR A 35 8.098 0.152 -1.855 1.00 0.00 C ATOM 509 C TYR A 35 6.966 1.092 -1.492 1.00 0.00 C ATOM 510 O TYR A 35 5.855 0.633 -1.380 1.00 0.00 O ATOM 511 CB TYR A 35 8.348 0.024 -3.344 1.00 0.00 C ATOM 512 CG TYR A 35 8.491 1.316 -4.169 1.00 0.00 C ATOM 513 CD1 TYR A 35 7.368 2.050 -4.458 1.00 0.00 C ATOM 514 CD2 TYR A 35 9.716 1.753 -4.650 1.00 0.00 C ATOM 515 CE1 TYR A 35 7.456 3.189 -5.209 1.00 0.00 C ATOM 516 CE2 TYR A 35 9.796 2.908 -5.408 1.00 0.00 C ATOM 517 CZ TYR A 35 8.656 3.633 -5.692 1.00 0.00 C ATOM 518 OH TYR A 35 8.666 4.810 -6.422 1.00 0.00 O ATOM 0 H TYR A 35 6.584 -1.335 -1.651 1.00 0.00 H new ATOM 0 HA TYR A 35 9.033 0.499 -1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.258 -0.561 -3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.529 -0.555 -3.771 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.406 1.725 -4.089 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.611 1.190 -4.432 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.559 3.750 -5.425 1.00 0.00 H new ATOM 0 HE2 TYR A 35 10.753 3.243 -5.779 1.00 0.00 H new ATOM 0 HH TYR A 35 7.774 5.216 -6.400 1.00 0.00 H new ATOM 528 N CYS A 36 7.217 2.353 -1.340 1.00 0.00 N ATOM 529 CA CYS A 36 6.117 3.276 -0.966 1.00 0.00 C ATOM 530 C CYS A 36 5.868 4.091 -2.213 1.00 0.00 C ATOM 531 O CYS A 36 6.823 4.486 -2.855 1.00 0.00 O ATOM 532 CB CYS A 36 6.605 4.146 0.185 1.00 0.00 C ATOM 533 SG CYS A 36 5.448 5.401 0.768 1.00 0.00 S ATOM 0 H CYS A 36 8.133 2.787 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 36 5.204 2.779 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.860 3.497 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.524 4.643 -0.125 1.00 0.00 H new ATOM 538 N GLN A 37 4.638 4.342 -2.551 1.00 0.00 N ATOM 539 CA GLN A 37 4.377 5.130 -3.762 1.00 0.00 C ATOM 540 C GLN A 37 3.457 6.293 -3.407 1.00 0.00 C ATOM 541 O GLN A 37 2.728 6.288 -2.422 1.00 0.00 O ATOM 542 CB GLN A 37 3.827 4.112 -4.776 1.00 0.00 C ATOM 543 CG GLN A 37 3.576 4.709 -6.163 1.00 0.00 C ATOM 544 CD GLN A 37 4.923 5.127 -6.719 1.00 0.00 C ATOM 545 OE1 GLN A 37 5.558 6.034 -6.222 1.00 0.00 O ATOM 546 NE2 GLN A 37 5.441 4.516 -7.738 1.00 0.00 N ATOM 0 H GLN A 37 3.812 4.034 -2.039 1.00 0.00 H new ATOM 0 HA GLN A 37 5.247 5.614 -4.205 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.531 3.285 -4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.895 3.697 -4.393 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.100 3.978 -6.816 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.904 5.565 -6.098 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.937 3.749 -8.183 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.352 4.803 -8.095 1.00 0.00 H new ATOM 555 N TRP A 38 3.511 7.276 -4.253 1.00 0.00 N ATOM 556 CA TRP A 38 2.681 8.479 -4.009 1.00 0.00 C ATOM 557 C TRP A 38 1.895 8.774 -5.261 1.00 0.00 C ATOM 558 O TRP A 38 2.431 8.681 -6.347 1.00 0.00 O ATOM 559 CB TRP A 38 3.615 9.699 -3.645 1.00 0.00 C ATOM 560 CG TRP A 38 5.078 9.276 -3.441 1.00 0.00 C ATOM 561 CD1 TRP A 38 5.891 8.773 -4.412 1.00 0.00 C ATOM 562 CD2 TRP A 38 5.781 9.314 -2.272 1.00 0.00 C ATOM 563 NE1 TRP A 38 7.023 8.534 -3.785 1.00 0.00 N ATOM 564 CE2 TRP A 38 7.054 8.824 -2.501 1.00 0.00 C ATOM 565 CE3 TRP A 38 5.428 9.734 -1.001 1.00 0.00 C ATOM 566 CZ2 TRP A 38 7.980 8.744 -1.458 1.00 0.00 C ATOM 567 CZ3 TRP A 38 6.342 9.660 0.051 1.00 0.00 C ATOM 568 CH2 TRP A 38 7.628 9.165 -0.171 1.00 0.00 C ATOM 0 H TRP A 38 4.087 7.299 -5.094 1.00 0.00 H new ATOM 0 HA TRP A 38 1.996 8.309 -3.178 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.562 10.443 -4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.247 10.176 -2.736 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.660 8.609 -5.454 1.00 0.00 H new ATOM 0 HE1 TRP A 38 7.833 8.145 -4.268 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.436 10.122 -0.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.970 8.356 -1.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.054 9.987 1.039 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.341 9.108 0.638 1.00 0.00 H new ATOM 579 N ALA A 39 0.646 9.112 -5.082 1.00 0.00 N ATOM 580 CA ALA A 39 -0.247 9.440 -6.232 1.00 0.00 C ATOM 581 C ALA A 39 -0.289 8.297 -7.267 1.00 0.00 C ATOM 582 O ALA A 39 0.228 8.415 -8.364 1.00 0.00 O ATOM 583 CB ALA A 39 0.259 10.718 -6.864 1.00 0.00 C ATOM 0 H ALA A 39 0.198 9.176 -4.168 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.268 9.571 -5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.376 10.982 -7.709 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.236 11.522 -6.128 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.282 10.572 -7.211 1.00 0.00 H new ATOM 646 N ASN A 44 -1.625 8.302 -2.086 1.00 0.00 N ATOM 647 CA ASN A 44 -0.237 7.906 -1.707 1.00 0.00 C ATOM 648 C ASN A 44 -0.457 6.683 -0.854 1.00 0.00 C ATOM 649 O ASN A 44 -1.574 6.520 -0.405 1.00 0.00 O ATOM 650 CB ASN A 44 0.402 9.004 -0.856 1.00 0.00 C ATOM 651 CG ASN A 44 1.726 8.567 -0.225 1.00 0.00 C ATOM 652 OD1 ASN A 44 2.757 8.808 -0.803 1.00 0.00 O ATOM 653 ND2 ASN A 44 1.769 7.943 0.921 1.00 0.00 N ATOM 0 HA ASN A 44 0.413 7.736 -2.565 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.573 9.885 -1.475 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.292 9.298 -0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 44 2.667 7.665 1.317 1.00 0.00 H new ATOM 0 HD22 ASN A 44 0.905 7.733 1.420 1.00 0.00 H new ATOM 660 N ALA A 45 0.562 5.897 -0.650 1.00 0.00 N ATOM 661 CA ALA A 45 0.470 4.653 0.177 1.00 0.00 C ATOM 662 C ALA A 45 1.598 3.704 -0.109 1.00 0.00 C ATOM 663 O ALA A 45 2.416 3.901 -0.986 1.00 0.00 O ATOM 664 CB ALA A 45 -0.802 3.883 -0.077 1.00 0.00 C ATOM 0 H ALA A 45 1.490 6.070 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 45 0.505 5.005 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.818 2.990 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.661 4.510 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.848 3.592 -1.126 1.00 0.00 H new ATOM 670 N CYS A 46 1.617 2.649 0.644 1.00 0.00 N ATOM 671 CA CYS A 46 2.710 1.698 0.397 1.00 0.00 C ATOM 672 C CYS A 46 2.287 0.845 -0.759 1.00 0.00 C ATOM 673 O CYS A 46 1.164 0.389 -0.832 1.00 0.00 O ATOM 674 CB CYS A 46 2.925 0.887 1.625 1.00 0.00 C ATOM 675 SG CYS A 46 4.547 1.056 2.382 1.00 0.00 S ATOM 0 H CYS A 46 0.956 2.414 1.384 1.00 0.00 H new ATOM 0 HA CYS A 46 3.650 2.197 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.169 1.163 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.764 -0.163 1.380 1.00 0.00 H new ATOM 680 N TRP A 47 3.230 0.649 -1.616 1.00 0.00 N ATOM 681 CA TRP A 47 3.062 -0.148 -2.847 1.00 0.00 C ATOM 682 C TRP A 47 3.690 -1.475 -2.464 1.00 0.00 C ATOM 683 O TRP A 47 4.895 -1.627 -2.349 1.00 0.00 O ATOM 684 CB TRP A 47 3.827 0.555 -3.978 1.00 0.00 C ATOM 685 CG TRP A 47 3.435 0.052 -5.363 1.00 0.00 C ATOM 686 CD1 TRP A 47 4.227 -0.671 -6.196 1.00 0.00 C ATOM 687 CD2 TRP A 47 2.244 0.257 -5.970 1.00 0.00 C ATOM 688 NE1 TRP A 47 3.471 -0.869 -7.261 1.00 0.00 N ATOM 689 CE2 TRP A 47 2.263 -0.338 -7.219 1.00 0.00 C ATOM 690 CE3 TRP A 47 1.125 0.930 -5.525 1.00 0.00 C ATOM 691 CZ2 TRP A 47 1.131 -0.257 -8.038 1.00 0.00 C ATOM 692 CZ3 TRP A 47 -0.005 1.023 -6.330 1.00 0.00 C ATOM 693 CH2 TRP A 47 -0.011 0.429 -7.593 1.00 0.00 C ATOM 0 H TRP A 47 4.168 1.033 -1.506 1.00 0.00 H new ATOM 0 HA TRP A 47 2.037 -0.271 -3.197 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.643 1.628 -3.921 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.897 0.407 -3.833 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.240 -1.006 -6.027 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.801 -1.400 -8.067 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.127 1.387 -4.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.136 -0.722 -9.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.877 1.554 -5.978 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.886 0.496 -8.223 1.00 0.00 H new ATOM 704 N CYS A 48 2.841 -2.440 -2.277 1.00 0.00 N ATOM 705 CA CYS A 48 3.413 -3.750 -1.892 1.00 0.00 C ATOM 706 C CYS A 48 3.474 -4.544 -3.162 1.00 0.00 C ATOM 707 O CYS A 48 2.572 -4.449 -3.979 1.00 0.00 O ATOM 708 CB CYS A 48 2.517 -4.403 -0.866 1.00 0.00 C ATOM 709 SG CYS A 48 2.353 -3.482 0.681 1.00 0.00 S ATOM 0 H CYS A 48 1.826 -2.387 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 48 4.402 -3.669 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.526 -4.538 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.905 -5.397 -0.643 1.00 0.00 H new ATOM 714 N TYR A 49 4.550 -5.286 -3.243 1.00 0.00 N ATOM 715 CA TYR A 49 4.810 -6.134 -4.423 1.00 0.00 C ATOM 716 C TYR A 49 4.440 -7.542 -4.057 1.00 0.00 C ATOM 717 O TYR A 49 4.819 -8.050 -3.012 1.00 0.00 O ATOM 718 CB TYR A 49 6.296 -6.144 -4.814 1.00 0.00 C ATOM 719 CG TYR A 49 6.914 -4.761 -5.125 1.00 0.00 C ATOM 720 CD1 TYR A 49 6.666 -4.112 -6.314 1.00 0.00 C ATOM 721 CD2 TYR A 49 7.744 -4.150 -4.213 1.00 0.00 C ATOM 722 CE1 TYR A 49 7.247 -2.883 -6.574 1.00 0.00 C ATOM 723 CE2 TYR A 49 8.324 -2.932 -4.456 1.00 0.00 C ATOM 724 CZ TYR A 49 8.077 -2.289 -5.648 1.00 0.00 C ATOM 725 OH TYR A 49 8.626 -1.060 -5.954 1.00 0.00 O ATOM 0 H TYR A 49 5.268 -5.333 -2.520 1.00 0.00 H new ATOM 0 HA TYR A 49 4.232 -5.741 -5.260 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.863 -6.602 -4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.419 -6.782 -5.689 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.015 -4.564 -7.047 1.00 0.00 H new ATOM 0 HD2 TYR A 49 7.945 -4.646 -3.275 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.048 -2.385 -7.511 1.00 0.00 H new ATOM 0 HE2 TYR A 49 8.970 -2.480 -3.718 1.00 0.00 H new ATOM 0 HH TYR A 49 8.017 -0.567 -6.542 1.00 0.00 H new ATOM 735 N ALA A 50 3.713 -8.146 -4.965 1.00 0.00 N ATOM 736 CA ALA A 50 3.256 -9.553 -4.750 1.00 0.00 C ATOM 737 C ALA A 50 2.715 -9.655 -3.320 1.00 0.00 C ATOM 738 O ALA A 50 2.967 -10.565 -2.547 1.00 0.00 O ATOM 739 CB ALA A 50 4.435 -10.481 -4.962 1.00 0.00 C ATOM 0 H ALA A 50 3.417 -7.725 -5.845 1.00 0.00 H new ATOM 0 HA ALA A 50 2.469 -9.835 -5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.118 -11.513 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.812 -10.364 -5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.224 -10.235 -4.252 1.00 0.00 H new ATOM 745 N LEU A 51 1.945 -8.640 -3.050 1.00 0.00 N ATOM 746 CA LEU A 51 1.273 -8.471 -1.759 1.00 0.00 C ATOM 747 C LEU A 51 0.368 -9.721 -1.742 1.00 0.00 C ATOM 748 O LEU A 51 -0.105 -10.093 -2.803 1.00 0.00 O ATOM 749 CB LEU A 51 0.557 -7.179 -1.863 1.00 0.00 C ATOM 750 CG LEU A 51 -0.096 -6.943 -0.514 1.00 0.00 C ATOM 751 CD1 LEU A 51 0.782 -6.667 0.683 1.00 0.00 C ATOM 752 CD2 LEU A 51 -1.013 -5.776 -0.729 1.00 0.00 C ATOM 0 H LEU A 51 1.753 -7.890 -3.715 1.00 0.00 H new ATOM 0 HA LEU A 51 1.866 -8.420 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.247 -6.371 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.190 -7.211 -2.656 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.565 -7.886 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.159 -6.522 1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.451 -7.512 0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.371 -5.768 0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.526 -5.540 0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.433 -4.912 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.748 -6.027 -1.494 1.00 0.00 H new ATOM 764 N PRO A 52 0.158 -10.345 -0.605 1.00 0.00 N ATOM 765 CA PRO A 52 -0.671 -11.564 -0.526 1.00 0.00 C ATOM 766 C PRO A 52 -2.040 -11.374 -1.124 1.00 0.00 C ATOM 767 O PRO A 52 -2.425 -10.293 -1.530 1.00 0.00 O ATOM 768 CB PRO A 52 -0.780 -11.915 0.937 1.00 0.00 C ATOM 769 CG PRO A 52 0.388 -11.212 1.588 1.00 0.00 C ATOM 770 CD PRO A 52 0.693 -9.966 0.717 1.00 0.00 C ATOM 0 HA PRO A 52 -0.205 -12.363 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.728 -11.578 1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.729 -12.993 1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.145 -10.921 2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.256 -11.870 1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.207 -9.072 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.762 -9.755 0.674 1.00 0.00 H new ATOM 778 N ASP A 53 -2.748 -12.463 -1.134 1.00 0.00 N ATOM 779 CA ASP A 53 -4.103 -12.374 -1.709 1.00 0.00 C ATOM 780 C ASP A 53 -5.192 -12.043 -0.715 1.00 0.00 C ATOM 781 O ASP A 53 -6.219 -11.508 -1.098 1.00 0.00 O ATOM 782 CB ASP A 53 -4.430 -13.700 -2.440 1.00 0.00 C ATOM 783 CG ASP A 53 -3.802 -13.665 -3.847 1.00 0.00 C ATOM 784 OD1 ASP A 53 -3.787 -12.600 -4.463 1.00 0.00 O ATOM 785 OD2 ASP A 53 -3.340 -14.700 -4.290 1.00 0.00 O ATOM 0 H ASP A 53 -2.459 -13.376 -0.783 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.087 -11.534 -2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.041 -14.547 -1.875 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.509 -13.834 -2.513 1.00 0.00 H new ATOM 790 N ASN A 54 -4.922 -12.350 0.522 1.00 0.00 N ATOM 791 CA ASN A 54 -5.908 -12.082 1.623 1.00 0.00 C ATOM 792 C ASN A 54 -5.716 -10.669 2.213 1.00 0.00 C ATOM 793 O ASN A 54 -6.082 -10.376 3.337 1.00 0.00 O ATOM 794 CB ASN A 54 -5.694 -13.170 2.702 1.00 0.00 C ATOM 795 CG ASN A 54 -4.290 -13.052 3.306 1.00 0.00 C ATOM 796 OD1 ASN A 54 -3.981 -12.148 4.050 1.00 0.00 O ATOM 797 ND2 ASN A 54 -3.387 -13.936 3.015 1.00 0.00 N ATOM 0 H ASN A 54 -4.050 -12.781 0.828 1.00 0.00 H new ATOM 0 HA ASN A 54 -6.927 -12.120 1.239 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.444 -13.067 3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -5.826 -14.159 2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.450 -13.857 3.410 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.614 -14.711 2.391 1.00 0.00 H new ATOM 804 N VAL A 55 -5.150 -9.813 1.412 1.00 0.00 N ATOM 805 CA VAL A 55 -4.892 -8.410 1.835 1.00 0.00 C ATOM 806 C VAL A 55 -5.715 -7.525 0.910 1.00 0.00 C ATOM 807 O VAL A 55 -5.238 -7.062 -0.112 1.00 0.00 O ATOM 808 CB VAL A 55 -3.382 -8.125 1.694 1.00 0.00 C ATOM 809 CG1 VAL A 55 -3.064 -6.760 2.261 1.00 0.00 C ATOM 810 CG2 VAL A 55 -2.636 -9.161 2.498 1.00 0.00 C ATOM 0 H VAL A 55 -4.849 -10.031 0.462 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.171 -8.224 2.872 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.094 -8.158 0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.997 -6.563 2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.626 -6.000 1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.339 -6.731 3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.564 -8.983 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.936 -9.095 3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -2.869 -10.155 2.116 1.00 0.00 H new ATOM 820 N PRO A 56 -6.962 -7.316 1.258 1.00 0.00 N ATOM 821 CA PRO A 56 -7.841 -6.458 0.427 1.00 0.00 C ATOM 822 C PRO A 56 -7.348 -4.988 0.379 1.00 0.00 C ATOM 823 O PRO A 56 -7.789 -4.164 1.160 1.00 0.00 O ATOM 824 CB PRO A 56 -9.238 -6.647 1.050 1.00 0.00 C ATOM 825 CG PRO A 56 -8.986 -7.114 2.514 1.00 0.00 C ATOM 826 CD PRO A 56 -7.645 -7.879 2.467 1.00 0.00 C ATOM 0 HA PRO A 56 -7.846 -6.736 -0.627 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.806 -5.717 1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.817 -7.387 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -8.932 -6.265 3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -9.793 -7.755 2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -7.058 -7.716 3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.799 -8.954 2.376 1.00 0.00 H new ATOM 834 N ILE A 57 -6.449 -4.780 -0.568 1.00 0.00 N ATOM 835 CA ILE A 57 -5.770 -3.471 -0.898 1.00 0.00 C ATOM 836 C ILE A 57 -6.883 -2.502 -1.310 1.00 0.00 C ATOM 837 O ILE A 57 -8.050 -2.803 -1.152 1.00 0.00 O ATOM 838 CB ILE A 57 -4.728 -3.669 -2.104 1.00 0.00 C ATOM 839 CG1 ILE A 57 -5.433 -3.812 -3.449 1.00 0.00 C ATOM 840 CG2 ILE A 57 -3.724 -4.770 -1.847 1.00 0.00 C ATOM 841 CD1 ILE A 57 -6.413 -4.954 -3.509 1.00 0.00 C ATOM 0 H ILE A 57 -6.135 -5.536 -1.176 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.209 -3.091 -0.044 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.141 -2.752 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.959 -2.884 -3.673 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.683 -3.949 -4.228 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.049 -4.853 -2.699 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.150 -4.537 -0.950 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.248 -5.715 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.872 -4.988 -4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.891 -5.892 -3.319 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.186 -4.810 -2.755 1.00 0.00 H new ATOM 853 N ARG A 58 -6.531 -1.358 -1.813 1.00 0.00 N ATOM 854 CA ARG A 58 -7.607 -0.395 -2.222 1.00 0.00 C ATOM 855 C ARG A 58 -7.655 -0.013 -3.700 1.00 0.00 C ATOM 856 O ARG A 58 -6.820 -0.380 -4.501 1.00 0.00 O ATOM 857 CB ARG A 58 -7.447 0.858 -1.318 1.00 0.00 C ATOM 858 CG ARG A 58 -8.636 0.994 -0.320 1.00 0.00 C ATOM 859 CD ARG A 58 -8.833 -0.321 0.510 1.00 0.00 C ATOM 860 NE ARG A 58 -8.570 -0.063 1.959 1.00 0.00 N ATOM 861 CZ ARG A 58 -9.187 -0.757 2.878 1.00 0.00 C ATOM 862 NH1 ARG A 58 -9.482 -1.997 2.588 1.00 0.00 N ATOM 863 NH2 ARG A 58 -9.460 -0.180 4.027 1.00 0.00 N ATOM 0 H ARG A 58 -5.572 -1.044 -1.960 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.564 -0.899 -2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.511 0.792 -0.764 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.387 1.752 -1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.453 1.830 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -9.550 1.221 -0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.849 -0.694 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -8.159 -1.095 0.143 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.904 0.660 2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.230 -2.381 1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -9.964 -2.580 3.272 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.191 0.791 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -9.941 -0.703 4.759 1.00 0.00 H new ATOM 877 N VAL A 59 -8.695 0.744 -3.970 1.00 0.00 N ATOM 878 CA VAL A 59 -9.033 1.280 -5.325 1.00 0.00 C ATOM 879 C VAL A 59 -9.356 2.783 -5.320 1.00 0.00 C ATOM 880 O VAL A 59 -9.561 3.328 -4.257 1.00 0.00 O ATOM 881 CB VAL A 59 -10.258 0.490 -5.854 1.00 0.00 C ATOM 882 CG1 VAL A 59 -9.781 -0.847 -6.362 1.00 0.00 C ATOM 883 CG2 VAL A 59 -11.218 0.226 -4.715 1.00 0.00 C ATOM 0 H VAL A 59 -9.364 1.027 -3.254 1.00 0.00 H new ATOM 0 HA VAL A 59 -8.160 1.156 -5.966 1.00 0.00 H new ATOM 0 HB VAL A 59 -10.748 1.063 -6.641 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.630 -1.417 -6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -9.061 -0.695 -7.166 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -9.306 -1.397 -5.549 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -12.079 -0.329 -5.086 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -10.715 -0.357 -3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -11.552 1.174 -4.293 1.00 0.00 H new ATOM 893 N PRO A 60 -9.385 3.399 -6.493 1.00 0.00 N ATOM 894 CA PRO A 60 -9.851 4.809 -6.656 1.00 0.00 C ATOM 895 C PRO A 60 -11.307 5.106 -6.233 1.00 0.00 C ATOM 896 O PRO A 60 -12.057 4.245 -5.800 1.00 0.00 O ATOM 897 CB PRO A 60 -9.580 5.119 -8.147 1.00 0.00 C ATOM 898 CG PRO A 60 -9.640 3.732 -8.832 1.00 0.00 C ATOM 899 CD PRO A 60 -8.971 2.801 -7.799 1.00 0.00 C ATOM 0 HA PRO A 60 -9.312 5.461 -5.969 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -10.327 5.799 -8.556 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -8.608 5.592 -8.287 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.666 3.430 -9.041 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.106 3.729 -9.783 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -9.316 1.772 -7.900 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -7.887 2.786 -7.911 1.00 0.00 H new ATOM 907 N GLY A 61 -11.649 6.360 -6.379 1.00 0.00 N ATOM 908 CA GLY A 61 -13.008 6.853 -6.024 1.00 0.00 C ATOM 909 C GLY A 61 -12.827 7.850 -4.900 1.00 0.00 C ATOM 910 O GLY A 61 -12.583 9.015 -5.138 1.00 0.00 O ATOM 0 H GLY A 61 -11.023 7.080 -6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -13.487 7.321 -6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.650 6.029 -5.711 1.00 0.00 H new ATOM 914 N LYS A 62 -12.938 7.362 -3.696 1.00 0.00 N ATOM 915 CA LYS A 62 -12.785 8.229 -2.489 1.00 0.00 C ATOM 916 C LYS A 62 -12.537 7.410 -1.207 1.00 0.00 C ATOM 917 O LYS A 62 -13.327 6.540 -0.886 1.00 0.00 O ATOM 918 CB LYS A 62 -14.083 9.104 -2.364 1.00 0.00 C ATOM 919 CG LYS A 62 -15.398 8.241 -2.360 1.00 0.00 C ATOM 920 CD LYS A 62 -16.653 9.148 -2.639 1.00 0.00 C ATOM 921 CE LYS A 62 -17.334 9.642 -1.333 1.00 0.00 C ATOM 922 NZ LYS A 62 -18.057 8.498 -0.689 1.00 0.00 N ATOM 0 H LYS A 62 -13.132 6.382 -3.492 1.00 0.00 H new ATOM 0 HA LYS A 62 -11.906 8.863 -2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -14.035 9.690 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -14.120 9.812 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -15.330 7.461 -3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -15.509 7.742 -1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -16.349 10.009 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -17.376 8.589 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -16.587 10.046 -0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -18.032 10.449 -1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -18.676 8.859 0.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -18.631 8.005 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -17.366 7.836 -0.282 1.00 0.00 H new ATOM 936 N CYS A 63 -11.467 7.688 -0.502 1.00 0.00 N ATOM 937 CA CYS A 63 -11.202 6.928 0.753 1.00 0.00 C ATOM 938 C CYS A 63 -12.199 7.426 1.811 1.00 0.00 C ATOM 939 O CYS A 63 -12.814 8.465 1.624 1.00 0.00 O ATOM 940 CB CYS A 63 -9.762 7.211 1.204 1.00 0.00 C ATOM 941 SG CYS A 63 -9.435 7.452 2.971 1.00 0.00 S ATOM 0 H CYS A 63 -10.776 8.399 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 63 -11.319 5.855 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.140 6.384 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.421 8.104 0.680 1.00 0.00 H new ATOM 946 N HIS A 64 -12.377 6.698 2.887 1.00 0.00 N ATOM 947 CA HIS A 64 -13.338 7.178 3.920 1.00 0.00 C ATOM 948 C HIS A 64 -13.330 6.289 5.172 1.00 0.00 C ATOM 949 O HIS A 64 -12.320 6.346 5.846 1.00 0.00 O ATOM 950 CB HIS A 64 -14.746 7.232 3.272 1.00 0.00 C ATOM 951 CG HIS A 64 -14.979 5.921 2.503 1.00 0.00 C ATOM 952 ND1 HIS A 64 -15.045 4.742 3.043 1.00 0.00 N ATOM 953 CD2 HIS A 64 -15.157 5.706 1.154 1.00 0.00 C ATOM 954 CE1 HIS A 64 -15.247 3.815 2.163 1.00 0.00 C ATOM 955 NE2 HIS A 64 -15.316 4.415 1.012 1.00 0.00 N ATOM 956 OXT HIS A 64 -14.313 5.602 5.395 1.00 0.00 O ATOM 0 H HIS A 64 -11.910 5.814 3.089 1.00 0.00 H new ATOM 0 HA HIS A 64 -13.042 8.171 4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -15.511 7.363 4.038 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -14.820 8.085 2.598 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -14.949 4.567 4.043 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -15.164 6.451 0.373 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -15.340 2.755 2.348 1.00 0.00 H new