USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 470 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 22 TYR OH : rot 160:sc= 1.49 USER MOD Set 1.2: A 23 GLN : amide:sc= 0 X(o=2.2,f=2.2) USER MOD Set 1.3: A 53 TYR OH : rot 165:sc= 0.755 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.233 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.61) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00602) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.325 USER MOD Single : A 17 SER OG : rot -54:sc= 0.516 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0211 K(o=-0.021,f=-1.5!) USER MOD Single : A 28 HIS : no HE2:sc= -6.1! C(o=-6.1!,f=-7.5!) USER MOD Single : A 36 THR OG1 : rot 127:sc= 0.0234 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -2.5! C(o=-2.5!,f=-3.3!) USER MOD Single : A 47 THR OG1 : rot 169:sc= 0.611 USER MOD Single : A 52 GLN : amide:sc= -6.06! C(o=-6.1!,f=-6.1!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -6.16! C(o=-6.2!,f=-14!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.756 -16.070 -2.049 1.00 0.00 N ATOM 2 CA GLY A 1 16.008 -16.444 -0.863 1.00 0.00 C ATOM 3 C GLY A 1 16.721 -16.057 0.417 1.00 0.00 C ATOM 4 O GLY A 1 17.634 -16.753 0.862 1.00 0.00 O ATOM 0 H1 GLY A 1 16.227 -16.356 -2.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.897 -15.040 -2.060 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.681 -16.546 -2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.029 -15.966 -0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.837 -17.521 -0.869 1.00 0.00 H new ATOM 8 N SER A 2 16.304 -14.944 1.012 1.00 0.00 N ATOM 9 CA SER A 2 16.912 -14.463 2.247 1.00 0.00 C ATOM 10 C SER A 2 16.448 -15.292 3.440 1.00 0.00 C ATOM 11 O SER A 2 17.255 -15.927 4.120 1.00 0.00 O ATOM 12 CB SER A 2 16.566 -12.989 2.470 1.00 0.00 C ATOM 13 OG SER A 2 16.912 -12.207 1.340 1.00 0.00 O ATOM 0 H SER A 2 15.547 -14.358 0.659 1.00 0.00 H new ATOM 0 HA SER A 2 17.993 -14.565 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.500 -12.889 2.672 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.093 -12.617 3.349 1.00 0.00 H new ATOM 0 HG SER A 2 16.679 -11.270 1.507 1.00 0.00 H new ATOM 19 N SER A 3 15.142 -15.282 3.688 1.00 0.00 N ATOM 20 CA SER A 3 14.570 -16.030 4.802 1.00 0.00 C ATOM 21 C SER A 3 13.102 -16.353 4.541 1.00 0.00 C ATOM 22 O SER A 3 12.262 -15.457 4.465 1.00 0.00 O ATOM 23 CB SER A 3 14.706 -15.234 6.101 1.00 0.00 C ATOM 24 OG SER A 3 16.053 -14.858 6.330 1.00 0.00 O ATOM 0 H SER A 3 14.460 -14.765 3.133 1.00 0.00 H new ATOM 0 HA SER A 3 15.119 -16.967 4.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.080 -14.343 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.345 -15.832 6.937 1.00 0.00 H new ATOM 0 HG SER A 3 16.113 -14.349 7.165 1.00 0.00 H new ATOM 30 N GLY A 4 12.801 -17.641 4.405 1.00 0.00 N ATOM 31 CA GLY A 4 11.435 -18.061 4.155 1.00 0.00 C ATOM 32 C GLY A 4 11.095 -18.077 2.678 1.00 0.00 C ATOM 33 O GLY A 4 11.974 -17.929 1.830 1.00 0.00 O ATOM 0 H GLY A 4 13.479 -18.401 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.282 -19.057 4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.751 -17.390 4.675 1.00 0.00 H new ATOM 37 N SER A 5 9.815 -18.259 2.368 1.00 0.00 N ATOM 38 CA SER A 5 9.361 -18.299 0.983 1.00 0.00 C ATOM 39 C SER A 5 9.616 -16.965 0.289 1.00 0.00 C ATOM 40 O SER A 5 9.505 -15.903 0.901 1.00 0.00 O ATOM 41 CB SER A 5 7.872 -18.643 0.922 1.00 0.00 C ATOM 42 OG SER A 5 7.673 -20.046 0.889 1.00 0.00 O ATOM 0 H SER A 5 9.074 -18.381 3.058 1.00 0.00 H new ATOM 0 HA SER A 5 9.926 -19.072 0.463 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.362 -18.221 1.788 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.427 -18.189 0.037 1.00 0.00 H new ATOM 0 HG SER A 5 6.713 -20.239 0.852 1.00 0.00 H new ATOM 48 N SER A 6 9.958 -17.028 -0.994 1.00 0.00 N ATOM 49 CA SER A 6 10.233 -15.826 -1.772 1.00 0.00 C ATOM 50 C SER A 6 9.284 -14.697 -1.381 1.00 0.00 C ATOM 51 O SER A 6 8.071 -14.802 -1.556 1.00 0.00 O ATOM 52 CB SER A 6 10.104 -16.121 -3.268 1.00 0.00 C ATOM 53 OG SER A 6 11.315 -16.637 -3.792 1.00 0.00 O ATOM 0 H SER A 6 10.051 -17.899 -1.517 1.00 0.00 H new ATOM 0 HA SER A 6 11.254 -15.510 -1.558 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.299 -16.837 -3.433 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.833 -15.209 -3.800 1.00 0.00 H new ATOM 0 HG SER A 6 11.206 -16.819 -4.749 1.00 0.00 H new ATOM 59 N GLY A 7 9.847 -13.616 -0.849 1.00 0.00 N ATOM 60 CA GLY A 7 9.038 -12.483 -0.441 1.00 0.00 C ATOM 61 C GLY A 7 8.160 -11.964 -1.562 1.00 0.00 C ATOM 62 O GLY A 7 8.023 -12.608 -2.603 1.00 0.00 O ATOM 0 H GLY A 7 10.849 -13.505 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.411 -12.773 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.690 -11.681 -0.093 1.00 0.00 H new ATOM 66 N CYS A 8 7.561 -10.797 -1.350 1.00 0.00 N ATOM 67 CA CYS A 8 6.689 -10.191 -2.350 1.00 0.00 C ATOM 68 C CYS A 8 7.393 -10.098 -3.701 1.00 0.00 C ATOM 69 O CYS A 8 8.537 -10.527 -3.848 1.00 0.00 O ATOM 70 CB CYS A 8 6.247 -8.799 -1.895 1.00 0.00 C ATOM 71 SG CYS A 8 7.536 -7.522 -2.050 1.00 0.00 S ATOM 0 H CYS A 8 7.663 -10.252 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 8 5.810 -10.825 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.378 -8.496 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.927 -8.853 -0.854 1.00 0.00 H new ATOM 76 N VAL A 9 6.700 -9.533 -4.685 1.00 0.00 N ATOM 77 CA VAL A 9 7.258 -9.382 -6.023 1.00 0.00 C ATOM 78 C VAL A 9 7.694 -7.943 -6.277 1.00 0.00 C ATOM 79 O VAL A 9 8.440 -7.665 -7.217 1.00 0.00 O ATOM 80 CB VAL A 9 6.244 -9.798 -7.105 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.906 -11.275 -6.981 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.987 -8.945 -7.012 1.00 0.00 C ATOM 0 H VAL A 9 5.752 -9.173 -4.580 1.00 0.00 H new ATOM 0 HA VAL A 9 8.127 -10.038 -6.079 1.00 0.00 H new ATOM 0 HB VAL A 9 6.695 -9.635 -8.084 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.188 -11.550 -7.754 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.813 -11.867 -7.101 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.474 -11.468 -5.999 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.281 -9.252 -7.784 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.531 -9.075 -6.031 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.248 -7.896 -7.155 1.00 0.00 H new ATOM 92 N LYS A 10 7.225 -7.031 -5.432 1.00 0.00 N ATOM 93 CA LYS A 10 7.567 -5.619 -5.563 1.00 0.00 C ATOM 94 C LYS A 10 9.001 -5.363 -5.111 1.00 0.00 C ATOM 95 O LYS A 10 9.897 -5.172 -5.934 1.00 0.00 O ATOM 96 CB LYS A 10 6.602 -4.762 -4.741 1.00 0.00 C ATOM 97 CG LYS A 10 6.908 -3.275 -4.800 1.00 0.00 C ATOM 98 CD LYS A 10 6.605 -2.698 -6.173 1.00 0.00 C ATOM 99 CE LYS A 10 7.255 -1.335 -6.360 1.00 0.00 C ATOM 100 NZ LYS A 10 8.704 -1.451 -6.681 1.00 0.00 N ATOM 0 H LYS A 10 6.607 -7.244 -4.649 1.00 0.00 H new ATOM 0 HA LYS A 10 7.481 -5.346 -6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.586 -4.930 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.633 -5.090 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.320 -2.751 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.958 -3.109 -4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.962 -3.382 -6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.526 -2.609 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.748 -0.797 -7.161 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.130 -0.746 -5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.110 -0.501 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.193 -1.941 -5.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.822 -1.992 -7.562 1.00 0.00 H new ATOM 114 N CYS A 11 9.213 -5.362 -3.799 1.00 0.00 N ATOM 115 CA CYS A 11 10.538 -5.130 -3.238 1.00 0.00 C ATOM 116 C CYS A 11 11.312 -6.439 -3.114 1.00 0.00 C ATOM 117 O CYS A 11 12.530 -6.438 -2.937 1.00 0.00 O ATOM 118 CB CYS A 11 10.425 -4.460 -1.868 1.00 0.00 C ATOM 119 SG CYS A 11 9.655 -5.505 -0.590 1.00 0.00 S ATOM 0 H CYS A 11 8.483 -5.519 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 11 11.081 -4.469 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.421 -4.171 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.845 -3.543 -1.971 1.00 0.00 H new ATOM 124 N ASN A 12 10.596 -7.555 -3.207 1.00 0.00 N ATOM 125 CA ASN A 12 11.215 -8.872 -3.105 1.00 0.00 C ATOM 126 C ASN A 12 11.772 -9.104 -1.703 1.00 0.00 C ATOM 127 O ASN A 12 12.941 -9.450 -1.536 1.00 0.00 O ATOM 128 CB ASN A 12 12.333 -9.014 -4.139 1.00 0.00 C ATOM 129 CG ASN A 12 11.954 -8.428 -5.485 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.355 -7.315 -5.825 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.176 -9.177 -6.259 1.00 0.00 N ATOM 0 H ASN A 12 9.587 -7.574 -3.353 1.00 0.00 H new ATOM 0 HA ASN A 12 10.449 -9.622 -3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.231 -8.518 -3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.579 -10.069 -4.261 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.888 -8.835 -7.176 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.867 -10.094 -5.937 1.00 0.00 H new ATOM 138 N LYS A 13 10.925 -8.910 -0.697 1.00 0.00 N ATOM 139 CA LYS A 13 11.330 -9.100 0.691 1.00 0.00 C ATOM 140 C LYS A 13 10.335 -9.989 1.431 1.00 0.00 C ATOM 141 O LYS A 13 9.139 -9.973 1.141 1.00 0.00 O ATOM 142 CB LYS A 13 11.446 -7.748 1.399 1.00 0.00 C ATOM 143 CG LYS A 13 12.691 -6.966 1.016 1.00 0.00 C ATOM 144 CD LYS A 13 13.005 -5.884 2.035 1.00 0.00 C ATOM 145 CE LYS A 13 13.962 -4.846 1.469 1.00 0.00 C ATOM 146 NZ LYS A 13 15.277 -5.443 1.105 1.00 0.00 N ATOM 0 H LYS A 13 9.954 -8.621 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 13 12.303 -9.591 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.565 -7.149 1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.446 -7.910 2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.538 -7.647 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.550 -6.513 0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.081 -5.397 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.442 -6.337 2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.517 -4.384 0.588 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.113 -4.054 2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.917 -4.695 0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.691 -5.906 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.142 -6.146 0.350 1.00 0.00 H new ATOM 160 N ALA A 14 10.838 -10.762 2.388 1.00 0.00 N ATOM 161 CA ALA A 14 9.993 -11.655 3.171 1.00 0.00 C ATOM 162 C ALA A 14 8.717 -10.951 3.618 1.00 0.00 C ATOM 163 O ALA A 14 8.721 -9.749 3.887 1.00 0.00 O ATOM 164 CB ALA A 14 10.757 -12.182 4.377 1.00 0.00 C ATOM 0 H ALA A 14 11.826 -10.788 2.640 1.00 0.00 H new ATOM 0 HA ALA A 14 9.710 -12.496 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.114 -12.848 4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.637 -12.730 4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.068 -11.346 5.004 1.00 0.00 H new ATOM 170 N ILE A 15 7.626 -11.706 3.696 1.00 0.00 N ATOM 171 CA ILE A 15 6.343 -11.153 4.111 1.00 0.00 C ATOM 172 C ILE A 15 6.001 -11.568 5.537 1.00 0.00 C ATOM 173 O ILE A 15 6.270 -12.697 5.949 1.00 0.00 O ATOM 174 CB ILE A 15 5.207 -11.600 3.171 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.377 -10.962 1.791 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.854 -11.237 3.766 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.487 -11.572 0.730 1.00 0.00 C ATOM 0 H ILE A 15 7.605 -12.702 3.477 1.00 0.00 H new ATOM 0 HA ILE A 15 6.437 -10.068 4.064 1.00 0.00 H new ATOM 0 HB ILE A 15 5.253 -12.683 3.058 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.164 -9.896 1.864 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.417 -11.058 1.481 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.061 -11.559 3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.735 -11.734 4.729 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.796 -10.158 3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.660 -11.071 -0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.716 -12.633 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.443 -11.452 1.018 1.00 0.00 H new ATOM 189 N THR A 16 5.403 -10.649 6.289 1.00 0.00 N ATOM 190 CA THR A 16 5.023 -10.919 7.670 1.00 0.00 C ATOM 191 C THR A 16 4.207 -12.203 7.774 1.00 0.00 C ATOM 192 O THR A 16 3.972 -12.883 6.775 1.00 0.00 O ATOM 193 CB THR A 16 4.208 -9.756 8.266 1.00 0.00 C ATOM 194 OG1 THR A 16 3.148 -9.393 7.374 1.00 0.00 O ATOM 195 CG2 THR A 16 5.097 -8.549 8.523 1.00 0.00 C ATOM 0 H THR A 16 5.171 -9.710 5.964 1.00 0.00 H new ATOM 0 HA THR A 16 5.947 -11.032 8.236 1.00 0.00 H new ATOM 0 HB THR A 16 3.786 -10.086 9.215 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.633 -8.654 7.761 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.500 -7.740 8.944 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.886 -8.821 9.225 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.544 -8.220 7.585 1.00 0.00 H new ATOM 203 N SER A 17 3.777 -12.528 8.989 1.00 0.00 N ATOM 204 CA SER A 17 2.989 -13.732 9.224 1.00 0.00 C ATOM 205 C SER A 17 1.539 -13.525 8.795 1.00 0.00 C ATOM 206 O SER A 17 0.613 -14.010 9.444 1.00 0.00 O ATOM 207 CB SER A 17 3.045 -14.123 10.702 1.00 0.00 C ATOM 208 OG SER A 17 2.445 -15.389 10.917 1.00 0.00 O ATOM 0 H SER A 17 3.961 -11.974 9.826 1.00 0.00 H new ATOM 0 HA SER A 17 3.415 -14.538 8.626 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.082 -14.147 11.036 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.535 -13.369 11.301 1.00 0.00 H new ATOM 0 HG SER A 17 1.539 -15.389 10.544 1.00 0.00 H new ATOM 214 N GLY A 18 1.351 -12.801 7.696 1.00 0.00 N ATOM 215 CA GLY A 18 0.013 -12.541 7.198 1.00 0.00 C ATOM 216 C GLY A 18 0.013 -11.654 5.970 1.00 0.00 C ATOM 217 O GLY A 18 -0.682 -11.933 4.993 1.00 0.00 O ATOM 0 H GLY A 18 2.102 -12.390 7.141 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.472 -13.487 6.959 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.578 -12.069 7.983 1.00 0.00 H new ATOM 221 N GLY A 19 0.794 -10.579 6.018 1.00 0.00 N ATOM 222 CA GLY A 19 0.866 -9.663 4.894 1.00 0.00 C ATOM 223 C GLY A 19 -0.433 -9.598 4.116 1.00 0.00 C ATOM 224 O GLY A 19 -1.515 -9.733 4.688 1.00 0.00 O ATOM 0 H GLY A 19 1.378 -10.326 6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.119 -8.667 5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.670 -9.973 4.227 1.00 0.00 H new ATOM 228 N ILE A 20 -0.327 -9.390 2.808 1.00 0.00 N ATOM 229 CA ILE A 20 -1.503 -9.306 1.950 1.00 0.00 C ATOM 230 C ILE A 20 -1.232 -9.927 0.584 1.00 0.00 C ATOM 231 O ILE A 20 -0.144 -9.779 0.027 1.00 0.00 O ATOM 232 CB ILE A 20 -1.958 -7.848 1.758 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.827 -7.014 1.152 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.409 -7.254 3.084 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.312 -5.800 0.391 1.00 0.00 C ATOM 0 H ILE A 20 0.561 -9.277 2.319 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.297 -9.862 2.448 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.804 -7.835 1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.158 -6.690 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.242 -7.643 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.728 -6.223 2.931 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.241 -7.836 3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.581 -7.277 3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.457 -5.257 -0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.957 -6.118 -0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.872 -5.150 1.063 1.00 0.00 H new ATOM 247 N THR A 21 -2.230 -10.622 0.047 1.00 0.00 N ATOM 248 CA THR A 21 -2.101 -11.265 -1.254 1.00 0.00 C ATOM 249 C THR A 21 -2.919 -10.534 -2.313 1.00 0.00 C ATOM 250 O THR A 21 -4.093 -10.228 -2.102 1.00 0.00 O ATOM 251 CB THR A 21 -2.550 -12.737 -1.201 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.906 -13.407 -0.111 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.224 -13.450 -2.505 1.00 0.00 C ATOM 0 H THR A 21 -3.137 -10.754 0.494 1.00 0.00 H new ATOM 0 HA THR A 21 -1.045 -11.224 -1.522 1.00 0.00 H new ATOM 0 HB THR A 21 -3.630 -12.759 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.198 -14.342 -0.083 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.550 -14.488 -2.444 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.739 -12.956 -3.329 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.148 -13.418 -2.678 1.00 0.00 H new ATOM 261 N TYR A 22 -2.293 -10.257 -3.451 1.00 0.00 N ATOM 262 CA TYR A 22 -2.963 -9.560 -4.542 1.00 0.00 C ATOM 263 C TYR A 22 -2.909 -10.380 -5.827 1.00 0.00 C ATOM 264 O TYR A 22 -1.840 -10.821 -6.250 1.00 0.00 O ATOM 265 CB TYR A 22 -2.322 -8.191 -4.771 1.00 0.00 C ATOM 266 CG TYR A 22 -2.666 -7.577 -6.109 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.937 -7.075 -6.359 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.720 -7.499 -7.123 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.256 -6.514 -7.581 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.029 -6.938 -8.347 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.299 -6.447 -8.571 1.00 0.00 C ATOM 272 OH TYR A 22 -3.611 -5.889 -9.789 1.00 0.00 O ATOM 0 H TYR A 22 -1.322 -10.505 -3.642 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.008 -9.423 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.639 -7.514 -3.978 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.239 -8.289 -4.693 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.689 -7.124 -5.585 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.725 -7.884 -6.952 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.250 -6.130 -7.759 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.281 -6.884 -9.124 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.787 -5.627 -10.249 1.00 0.00 H new ATOM 282 N GLN A 23 -4.070 -10.580 -6.444 1.00 0.00 N ATOM 283 CA GLN A 23 -4.155 -11.347 -7.681 1.00 0.00 C ATOM 284 C GLN A 23 -3.387 -12.659 -7.562 1.00 0.00 C ATOM 285 O GLN A 23 -2.686 -13.066 -8.489 1.00 0.00 O ATOM 286 CB GLN A 23 -3.610 -10.528 -8.852 1.00 0.00 C ATOM 287 CG GLN A 23 -4.650 -9.633 -9.506 1.00 0.00 C ATOM 288 CD GLN A 23 -4.307 -9.292 -10.943 1.00 0.00 C ATOM 289 OE1 GLN A 23 -3.267 -8.695 -11.220 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.183 -9.672 -11.866 1.00 0.00 N ATOM 0 H GLN A 23 -4.964 -10.222 -6.107 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.204 -11.577 -7.865 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.783 -9.912 -8.499 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.204 -11.207 -9.602 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.620 -10.128 -9.476 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.744 -8.712 -8.931 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.032 -10.165 -11.591 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.006 -9.471 -12.850 1.00 0.00 H new ATOM 299 N ASP A 24 -3.525 -13.317 -6.416 1.00 0.00 N ATOM 300 CA ASP A 24 -2.844 -14.585 -6.176 1.00 0.00 C ATOM 301 C ASP A 24 -1.331 -14.396 -6.169 1.00 0.00 C ATOM 302 O ASP A 24 -0.592 -15.218 -6.710 1.00 0.00 O ATOM 303 CB ASP A 24 -3.239 -15.609 -7.240 1.00 0.00 C ATOM 304 CG ASP A 24 -2.576 -16.955 -7.022 1.00 0.00 C ATOM 305 OD1 ASP A 24 -3.009 -17.689 -6.109 1.00 0.00 O ATOM 306 OD2 ASP A 24 -1.623 -17.275 -7.764 1.00 0.00 O ATOM 0 H ASP A 24 -4.102 -12.994 -5.639 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.150 -14.954 -5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.322 -15.735 -7.234 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.968 -15.229 -8.225 1.00 0.00 H new ATOM 311 N GLN A 25 -0.877 -13.308 -5.555 1.00 0.00 N ATOM 312 CA GLN A 25 0.548 -13.012 -5.480 1.00 0.00 C ATOM 313 C GLN A 25 0.888 -12.295 -4.177 1.00 0.00 C ATOM 314 O GLN A 25 0.105 -11.500 -3.656 1.00 0.00 O ATOM 315 CB GLN A 25 0.976 -12.156 -6.674 1.00 0.00 C ATOM 316 CG GLN A 25 0.787 -12.845 -8.015 1.00 0.00 C ATOM 317 CD GLN A 25 1.514 -12.138 -9.142 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.451 -11.374 -8.909 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.084 -12.388 -10.373 1.00 0.00 N ATOM 0 H GLN A 25 -1.476 -12.617 -5.102 1.00 0.00 H new ATOM 0 HA GLN A 25 1.091 -13.957 -5.506 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.405 -11.228 -6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.026 -11.885 -6.559 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.145 -13.872 -7.945 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.277 -12.893 -8.248 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.304 -13.028 -10.520 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.534 -11.940 -11.171 1.00 0.00 H new ATOM 328 N PRO A 26 2.082 -12.581 -3.638 1.00 0.00 N ATOM 329 CA PRO A 26 2.552 -11.974 -2.389 1.00 0.00 C ATOM 330 C PRO A 26 2.870 -10.491 -2.550 1.00 0.00 C ATOM 331 O PRO A 26 3.755 -10.116 -3.318 1.00 0.00 O ATOM 332 CB PRO A 26 3.825 -12.762 -2.069 1.00 0.00 C ATOM 333 CG PRO A 26 4.302 -13.264 -3.388 1.00 0.00 C ATOM 334 CD PRO A 26 3.065 -13.519 -4.205 1.00 0.00 C ATOM 0 HA PRO A 26 1.797 -12.020 -1.604 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.573 -12.129 -1.592 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.620 -13.584 -1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.947 -12.532 -3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.887 -14.176 -3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.237 -13.329 -5.264 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.731 -14.553 -4.117 1.00 0.00 H new ATOM 342 N TRP A 27 2.143 -9.653 -1.819 1.00 0.00 N ATOM 343 CA TRP A 27 2.349 -8.210 -1.881 1.00 0.00 C ATOM 344 C TRP A 27 2.407 -7.608 -0.481 1.00 0.00 C ATOM 345 O TRP A 27 1.868 -8.174 0.471 1.00 0.00 O ATOM 346 CB TRP A 27 1.231 -7.549 -2.688 1.00 0.00 C ATOM 347 CG TRP A 27 1.433 -7.643 -4.170 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.103 -8.695 -4.977 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.012 -6.648 -5.021 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.443 -8.413 -6.278 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.001 -7.163 -6.332 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.536 -5.371 -4.804 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.495 -6.446 -7.418 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.027 -4.660 -5.882 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.003 -5.198 -7.176 1.00 0.00 C ATOM 0 H TRP A 27 1.407 -9.947 -1.177 1.00 0.00 H new ATOM 0 HA TRP A 27 3.303 -8.025 -2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.281 -8.015 -2.428 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.160 -6.499 -2.404 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.643 -9.613 -4.642 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.303 -9.034 -7.075 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.557 -4.947 -3.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.478 -6.859 -8.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.436 -3.673 -5.725 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.393 -4.617 -7.998 1.00 0.00 H new ATOM 366 N HIS A 28 3.063 -6.458 -0.362 1.00 0.00 N ATOM 367 CA HIS A 28 3.189 -5.780 0.922 1.00 0.00 C ATOM 368 C HIS A 28 2.210 -4.614 1.020 1.00 0.00 C ATOM 369 O HIS A 28 1.709 -4.125 0.008 1.00 0.00 O ATOM 370 CB HIS A 28 4.620 -5.277 1.119 1.00 0.00 C ATOM 371 CG HIS A 28 5.626 -6.376 1.264 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.950 -6.148 1.576 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.496 -7.718 1.141 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.591 -7.301 1.636 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.731 -8.270 1.377 1.00 0.00 N ATOM 0 H HIS A 28 3.515 -5.977 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 28 2.952 -6.497 1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.897 -4.652 0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.655 -4.644 2.006 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.369 -5.232 1.736 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.590 -8.254 0.902 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.640 -7.430 1.859 1.00 0.00 H new ATOM 383 N ALA A 29 1.941 -4.174 2.245 1.00 0.00 N ATOM 384 CA ALA A 29 1.023 -3.066 2.474 1.00 0.00 C ATOM 385 C ALA A 29 1.556 -1.775 1.861 1.00 0.00 C ATOM 386 O ALA A 29 0.786 -0.891 1.486 1.00 0.00 O ATOM 387 CB ALA A 29 0.778 -2.883 3.965 1.00 0.00 C ATOM 0 H ALA A 29 2.346 -4.568 3.094 1.00 0.00 H new ATOM 0 HA ALA A 29 0.077 -3.304 1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.090 -2.052 4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.345 -3.795 4.377 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.723 -2.671 4.466 1.00 0.00 H new ATOM 393 N ASP A 30 2.877 -1.674 1.764 1.00 0.00 N ATOM 394 CA ASP A 30 3.513 -0.491 1.196 1.00 0.00 C ATOM 395 C ASP A 30 3.810 -0.692 -0.287 1.00 0.00 C ATOM 396 O ASP A 30 3.932 0.272 -1.043 1.00 0.00 O ATOM 397 CB ASP A 30 4.806 -0.171 1.948 1.00 0.00 C ATOM 398 CG ASP A 30 5.575 -1.418 2.335 1.00 0.00 C ATOM 399 OD1 ASP A 30 5.438 -2.441 1.633 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.314 -1.372 3.342 1.00 0.00 O ATOM 0 H ASP A 30 3.528 -2.397 2.071 1.00 0.00 H new ATOM 0 HA ASP A 30 2.824 0.347 1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.437 0.463 1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.569 0.399 2.846 1.00 0.00 H new ATOM 405 N CYS A 31 3.926 -1.951 -0.696 1.00 0.00 N ATOM 406 CA CYS A 31 4.209 -2.280 -2.088 1.00 0.00 C ATOM 407 C CYS A 31 2.928 -2.290 -2.917 1.00 0.00 C ATOM 408 O CYS A 31 2.961 -2.101 -4.133 1.00 0.00 O ATOM 409 CB CYS A 31 4.900 -3.642 -2.181 1.00 0.00 C ATOM 410 SG CYS A 31 6.604 -3.657 -1.535 1.00 0.00 S ATOM 0 H CYS A 31 3.828 -2.760 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 31 4.873 -1.514 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.309 -4.376 -1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.915 -3.959 -3.224 1.00 0.00 H new ATOM 415 N PHE A 32 1.800 -2.512 -2.250 1.00 0.00 N ATOM 416 CA PHE A 32 0.508 -2.547 -2.924 1.00 0.00 C ATOM 417 C PHE A 32 -0.049 -1.138 -3.107 1.00 0.00 C ATOM 418 O PHE A 32 -1.261 -0.927 -3.065 1.00 0.00 O ATOM 419 CB PHE A 32 -0.483 -3.400 -2.128 1.00 0.00 C ATOM 420 CG PHE A 32 -1.729 -3.743 -2.894 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.648 -4.348 -4.138 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.980 -3.460 -2.371 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.793 -4.666 -4.845 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.128 -3.775 -3.073 1.00 0.00 C ATOM 425 CZ PHE A 32 -4.034 -4.378 -4.313 1.00 0.00 C ATOM 0 H PHE A 32 1.755 -2.670 -1.243 1.00 0.00 H new ATOM 0 HA PHE A 32 0.652 -2.992 -3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.010 -4.322 -1.819 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.760 -2.867 -1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.680 -4.574 -4.560 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.059 -2.988 -1.403 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.717 -5.139 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.097 -3.550 -2.653 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.929 -4.623 -4.865 1.00 0.00 H new ATOM 435 N VAL A 33 0.846 -0.177 -3.310 1.00 0.00 N ATOM 436 CA VAL A 33 0.446 1.212 -3.500 1.00 0.00 C ATOM 437 C VAL A 33 0.685 1.661 -4.938 1.00 0.00 C ATOM 438 O VAL A 33 1.385 0.994 -5.700 1.00 0.00 O ATOM 439 CB VAL A 33 1.208 2.152 -2.547 1.00 0.00 C ATOM 440 CG1 VAL A 33 0.996 1.732 -1.101 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.690 2.173 -2.893 1.00 0.00 C ATOM 0 H VAL A 33 1.853 -0.335 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.620 1.267 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 33 0.815 3.161 -2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.542 2.407 -0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.067 1.772 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.361 0.715 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.214 2.842 -2.210 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.099 1.167 -2.801 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.820 2.525 -3.916 1.00 0.00 H new ATOM 451 N CYS A 34 0.100 2.797 -5.302 1.00 0.00 N ATOM 452 CA CYS A 34 0.249 3.337 -6.648 1.00 0.00 C ATOM 453 C CYS A 34 1.718 3.591 -6.973 1.00 0.00 C ATOM 454 O CYS A 34 2.583 3.498 -6.102 1.00 0.00 O ATOM 455 CB CYS A 34 -0.549 4.635 -6.790 1.00 0.00 C ATOM 456 SG CYS A 34 0.204 6.066 -5.951 1.00 0.00 S ATOM 0 H CYS A 34 -0.482 3.362 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.138 2.601 -7.353 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.661 4.866 -7.849 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.551 4.479 -6.390 1.00 0.00 H new ATOM 461 N VAL A 35 1.992 3.915 -8.233 1.00 0.00 N ATOM 462 CA VAL A 35 3.356 4.184 -8.673 1.00 0.00 C ATOM 463 C VAL A 35 3.605 5.683 -8.803 1.00 0.00 C ATOM 464 O VAL A 35 4.355 6.126 -9.674 1.00 0.00 O ATOM 465 CB VAL A 35 3.654 3.506 -10.024 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.563 1.993 -9.893 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.702 4.015 -11.096 1.00 0.00 C ATOM 0 H VAL A 35 1.288 3.997 -8.966 1.00 0.00 H new ATOM 0 HA VAL A 35 4.021 3.772 -7.914 1.00 0.00 H new ATOM 0 HB VAL A 35 4.671 3.760 -10.323 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.776 1.531 -10.857 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.288 1.647 -9.156 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.559 1.715 -9.572 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.926 3.526 -12.044 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.675 3.792 -10.807 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.821 5.093 -11.207 1.00 0.00 H new ATOM 477 N THR A 36 2.971 6.460 -7.931 1.00 0.00 N ATOM 478 CA THR A 36 3.123 7.910 -7.948 1.00 0.00 C ATOM 479 C THR A 36 3.389 8.451 -6.548 1.00 0.00 C ATOM 480 O THR A 36 4.515 8.825 -6.219 1.00 0.00 O ATOM 481 CB THR A 36 1.872 8.599 -8.524 1.00 0.00 C ATOM 482 OG1 THR A 36 1.561 8.053 -9.811 1.00 0.00 O ATOM 483 CG2 THR A 36 2.088 10.100 -8.644 1.00 0.00 C ATOM 0 H THR A 36 2.347 6.110 -7.204 1.00 0.00 H new ATOM 0 HA THR A 36 3.977 8.131 -8.588 1.00 0.00 H new ATOM 0 HB THR A 36 1.040 8.421 -7.843 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.625 7.764 -9.826 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.191 10.565 -9.053 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.296 10.518 -7.659 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.932 10.294 -9.306 1.00 0.00 H new ATOM 491 N CYS A 37 2.345 8.491 -5.726 1.00 0.00 N ATOM 492 CA CYS A 37 2.465 8.986 -4.361 1.00 0.00 C ATOM 493 C CYS A 37 2.601 7.831 -3.373 1.00 0.00 C ATOM 494 O CYS A 37 2.762 8.044 -2.171 1.00 0.00 O ATOM 495 CB CYS A 37 1.249 9.842 -3.998 1.00 0.00 C ATOM 496 SG CYS A 37 -0.290 8.892 -3.779 1.00 0.00 S ATOM 0 H CYS A 37 1.406 8.186 -5.983 1.00 0.00 H new ATOM 0 HA CYS A 37 3.364 9.599 -4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.462 10.385 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.096 10.587 -4.779 1.00 0.00 H new ATOM 501 N SER A 38 2.535 6.608 -3.888 1.00 0.00 N ATOM 502 CA SER A 38 2.647 5.419 -3.052 1.00 0.00 C ATOM 503 C SER A 38 1.499 5.351 -2.048 1.00 0.00 C ATOM 504 O SER A 38 1.719 5.231 -0.843 1.00 0.00 O ATOM 505 CB SER A 38 3.986 5.413 -2.313 1.00 0.00 C ATOM 506 OG SER A 38 5.025 4.928 -3.145 1.00 0.00 O ATOM 0 H SER A 38 2.404 6.414 -4.881 1.00 0.00 H new ATOM 0 HA SER A 38 2.594 4.544 -3.699 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.225 6.423 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.910 4.791 -1.421 1.00 0.00 H new ATOM 0 HG SER A 38 5.871 4.936 -2.650 1.00 0.00 H new ATOM 512 N LYS A 39 0.273 5.427 -2.555 1.00 0.00 N ATOM 513 CA LYS A 39 -0.911 5.373 -1.706 1.00 0.00 C ATOM 514 C LYS A 39 -1.330 3.929 -1.449 1.00 0.00 C ATOM 515 O LYS A 39 -1.390 3.115 -2.371 1.00 0.00 O ATOM 516 CB LYS A 39 -2.064 6.142 -2.354 1.00 0.00 C ATOM 517 CG LYS A 39 -3.323 6.179 -1.506 1.00 0.00 C ATOM 518 CD LYS A 39 -4.109 7.460 -1.728 1.00 0.00 C ATOM 519 CE LYS A 39 -3.663 8.560 -0.777 1.00 0.00 C ATOM 520 NZ LYS A 39 -4.376 8.488 0.528 1.00 0.00 N ATOM 0 H LYS A 39 0.074 5.526 -3.550 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.664 5.837 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.741 7.164 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.298 5.687 -3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.950 5.320 -1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.056 6.093 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.980 7.793 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.172 7.265 -1.587 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.589 8.481 -0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.843 9.532 -1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.044 9.254 1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.399 8.589 0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.184 7.571 0.978 1.00 0.00 H new ATOM 534 N LYS A 40 -1.622 3.618 -0.190 1.00 0.00 N ATOM 535 CA LYS A 40 -2.039 2.273 0.189 1.00 0.00 C ATOM 536 C LYS A 40 -3.388 1.926 -0.432 1.00 0.00 C ATOM 537 O LYS A 40 -4.433 2.083 0.202 1.00 0.00 O ATOM 538 CB LYS A 40 -2.120 2.152 1.712 1.00 0.00 C ATOM 539 CG LYS A 40 -0.779 2.311 2.407 1.00 0.00 C ATOM 540 CD LYS A 40 -0.470 3.770 2.696 1.00 0.00 C ATOM 541 CE LYS A 40 0.650 3.912 3.715 1.00 0.00 C ATOM 542 NZ LYS A 40 1.989 3.954 3.066 1.00 0.00 N ATOM 0 H LYS A 40 -1.577 4.280 0.585 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.295 1.570 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.808 2.907 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.540 1.180 1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.783 1.747 3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.008 1.888 1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.188 4.273 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.367 4.266 3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.499 4.822 4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.612 3.077 4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.725 4.051 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.144 3.075 2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.035 4.765 2.417 1.00 0.00 H new ATOM 556 N LEU A 41 -3.360 1.454 -1.673 1.00 0.00 N ATOM 557 CA LEU A 41 -4.581 1.084 -2.380 1.00 0.00 C ATOM 558 C LEU A 41 -5.362 0.030 -1.601 1.00 0.00 C ATOM 559 O LEU A 41 -6.523 -0.244 -1.901 1.00 0.00 O ATOM 560 CB LEU A 41 -4.247 0.559 -3.777 1.00 0.00 C ATOM 561 CG LEU A 41 -3.291 1.418 -4.605 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.780 0.640 -5.808 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.977 2.702 -5.051 1.00 0.00 C ATOM 0 H LEU A 41 -2.504 1.318 -2.211 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.202 1.975 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.814 -0.436 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.178 0.447 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.438 1.683 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.101 1.267 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.251 -0.250 -5.468 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.622 0.344 -6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.281 3.301 -5.639 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.848 2.457 -5.658 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.293 3.269 -4.175 1.00 0.00 H new ATOM 575 N ALA A 42 -4.716 -0.557 -0.599 1.00 0.00 N ATOM 576 CA ALA A 42 -5.351 -1.578 0.225 1.00 0.00 C ATOM 577 C ALA A 42 -6.747 -1.145 0.657 1.00 0.00 C ATOM 578 O ALA A 42 -6.901 -0.248 1.484 1.00 0.00 O ATOM 579 CB ALA A 42 -4.490 -1.884 1.442 1.00 0.00 C ATOM 0 H ALA A 42 -3.753 -0.343 -0.338 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.450 -2.484 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.976 -2.648 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.515 -2.245 1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.362 -0.978 2.034 1.00 0.00 H new ATOM 585 N GLY A 43 -7.763 -1.789 0.091 1.00 0.00 N ATOM 586 CA GLY A 43 -9.135 -1.455 0.429 1.00 0.00 C ATOM 587 C GLY A 43 -9.619 -0.207 -0.280 1.00 0.00 C ATOM 588 O GLY A 43 -10.786 -0.116 -0.662 1.00 0.00 O ATOM 0 H GLY A 43 -7.661 -2.536 -0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.784 -2.291 0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.216 -1.311 1.506 1.00 0.00 H new ATOM 592 N GLN A 44 -8.723 0.758 -0.456 1.00 0.00 N ATOM 593 CA GLN A 44 -9.067 2.009 -1.123 1.00 0.00 C ATOM 594 C GLN A 44 -9.157 1.814 -2.633 1.00 0.00 C ATOM 595 O GLN A 44 -8.402 1.034 -3.214 1.00 0.00 O ATOM 596 CB GLN A 44 -8.033 3.087 -0.797 1.00 0.00 C ATOM 597 CG GLN A 44 -7.976 4.207 -1.823 1.00 0.00 C ATOM 598 CD GLN A 44 -7.669 5.554 -1.201 1.00 0.00 C ATOM 599 OE1 GLN A 44 -7.805 5.738 0.009 1.00 0.00 O ATOM 600 NE2 GLN A 44 -7.251 6.507 -2.027 1.00 0.00 N ATOM 0 H GLN A 44 -7.753 0.698 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.043 2.330 -0.758 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.260 3.512 0.180 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.049 2.624 -0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.215 3.973 -2.568 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.930 4.262 -2.348 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.152 6.311 -3.023 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.029 7.434 -1.665 1.00 0.00 H new ATOM 609 N ARG A 45 -10.085 2.527 -3.262 1.00 0.00 N ATOM 610 CA ARG A 45 -10.275 2.431 -4.705 1.00 0.00 C ATOM 611 C ARG A 45 -8.959 2.662 -5.442 1.00 0.00 C ATOM 612 O ARG A 45 -8.076 3.366 -4.953 1.00 0.00 O ATOM 613 CB ARG A 45 -11.319 3.447 -5.172 1.00 0.00 C ATOM 614 CG ARG A 45 -12.751 3.014 -4.905 1.00 0.00 C ATOM 615 CD ARG A 45 -13.210 1.960 -5.900 1.00 0.00 C ATOM 616 NE ARG A 45 -12.684 0.637 -5.577 1.00 0.00 N ATOM 617 CZ ARG A 45 -12.668 -0.377 -6.435 1.00 0.00 C ATOM 618 NH1 ARG A 45 -13.147 -0.220 -7.661 1.00 0.00 N ATOM 619 NH2 ARG A 45 -12.172 -1.552 -6.066 1.00 0.00 N ATOM 0 H ARG A 45 -10.717 3.178 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.629 1.426 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.137 4.398 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.194 3.619 -6.241 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.830 2.618 -3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.410 3.880 -4.961 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.299 1.924 -5.913 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.888 2.243 -6.902 1.00 0.00 H new ATOM 0 HE ARG A 45 -12.308 0.483 -4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -13.529 0.681 -7.948 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -13.133 -1.000 -8.318 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.803 -1.676 -5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -12.160 -2.330 -6.725 1.00 0.00 H new ATOM 633 N PHE A 46 -8.835 2.063 -6.622 1.00 0.00 N ATOM 634 CA PHE A 46 -7.627 2.203 -7.427 1.00 0.00 C ATOM 635 C PHE A 46 -7.908 1.875 -8.891 1.00 0.00 C ATOM 636 O PHE A 46 -8.871 1.177 -9.210 1.00 0.00 O ATOM 637 CB PHE A 46 -6.524 1.288 -6.891 1.00 0.00 C ATOM 638 CG PHE A 46 -6.796 -0.173 -7.113 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.602 -0.745 -8.360 1.00 0.00 C ATOM 640 CD2 PHE A 46 -7.244 -0.973 -6.075 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.852 -2.089 -8.567 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.495 -2.317 -6.276 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.298 -2.876 -7.523 1.00 0.00 C ATOM 0 H PHE A 46 -9.556 1.476 -7.042 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.295 3.239 -7.362 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.581 1.551 -7.370 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.401 1.468 -5.823 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.252 -0.134 -9.179 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.399 -0.541 -5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.699 -2.523 -9.544 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.845 -2.930 -5.458 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.492 -3.926 -7.682 1.00 0.00 H new ATOM 653 N THR A 47 -7.060 2.386 -9.779 1.00 0.00 N ATOM 654 CA THR A 47 -7.217 2.151 -11.208 1.00 0.00 C ATOM 655 C THR A 47 -6.238 1.091 -11.702 1.00 0.00 C ATOM 656 O THR A 47 -5.291 0.734 -11.002 1.00 0.00 O ATOM 657 CB THR A 47 -7.005 3.444 -12.017 1.00 0.00 C ATOM 658 OG1 THR A 47 -7.784 3.404 -13.218 1.00 0.00 O ATOM 659 CG2 THR A 47 -5.536 3.631 -12.365 1.00 0.00 C ATOM 0 H THR A 47 -6.257 2.965 -9.533 1.00 0.00 H new ATOM 0 HA THR A 47 -8.237 1.799 -11.359 1.00 0.00 H new ATOM 0 HB THR A 47 -7.326 4.286 -11.404 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.781 4.289 -13.639 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.412 4.551 -12.936 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.950 3.691 -11.448 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.193 2.785 -12.960 1.00 0.00 H new ATOM 667 N ALA A 48 -6.474 0.592 -12.911 1.00 0.00 N ATOM 668 CA ALA A 48 -5.611 -0.426 -13.498 1.00 0.00 C ATOM 669 C ALA A 48 -5.306 -0.110 -14.959 1.00 0.00 C ATOM 670 O ALA A 48 -6.174 -0.225 -15.824 1.00 0.00 O ATOM 671 CB ALA A 48 -6.256 -1.798 -13.377 1.00 0.00 C ATOM 0 H ALA A 48 -7.255 0.876 -13.503 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.669 -0.430 -12.949 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.601 -2.548 -13.819 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.418 -2.032 -12.325 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.212 -1.798 -13.900 1.00 0.00 H new ATOM 677 N VAL A 49 -4.067 0.291 -15.226 1.00 0.00 N ATOM 678 CA VAL A 49 -3.647 0.623 -16.582 1.00 0.00 C ATOM 679 C VAL A 49 -2.524 -0.295 -17.050 1.00 0.00 C ATOM 680 O VAL A 49 -1.594 -0.586 -16.299 1.00 0.00 O ATOM 681 CB VAL A 49 -3.175 2.086 -16.681 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.716 2.405 -18.096 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.283 3.033 -16.245 1.00 0.00 C ATOM 0 H VAL A 49 -3.337 0.394 -14.521 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.516 0.485 -17.225 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.326 2.222 -16.010 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.386 3.443 -18.146 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.890 1.748 -18.367 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.543 2.253 -18.790 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.933 4.062 -16.321 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.152 2.897 -16.889 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.559 2.819 -15.212 1.00 0.00 H new ATOM 693 N GLU A 50 -2.616 -0.747 -18.297 1.00 0.00 N ATOM 694 CA GLU A 50 -1.606 -1.632 -18.865 1.00 0.00 C ATOM 695 C GLU A 50 -0.214 -1.265 -18.359 1.00 0.00 C ATOM 696 O GLU A 50 0.607 -2.139 -18.081 1.00 0.00 O ATOM 697 CB GLU A 50 -1.640 -1.566 -20.394 1.00 0.00 C ATOM 698 CG GLU A 50 -1.230 -0.214 -20.953 1.00 0.00 C ATOM 699 CD GLU A 50 -1.877 0.084 -22.292 1.00 0.00 C ATOM 700 OE1 GLU A 50 -3.027 -0.356 -22.505 1.00 0.00 O ATOM 701 OE2 GLU A 50 -1.235 0.755 -23.126 1.00 0.00 O ATOM 0 H GLU A 50 -3.379 -0.515 -18.933 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.832 -2.650 -18.548 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.978 -2.333 -20.797 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.647 -1.802 -20.737 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.500 0.566 -20.241 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.146 -0.184 -21.063 1.00 0.00 H new ATOM 708 N ASP A 51 0.043 0.033 -18.244 1.00 0.00 N ATOM 709 CA ASP A 51 1.335 0.517 -17.771 1.00 0.00 C ATOM 710 C ASP A 51 1.532 0.188 -16.295 1.00 0.00 C ATOM 711 O ASP A 51 2.381 -0.629 -15.940 1.00 0.00 O ATOM 712 CB ASP A 51 1.449 2.027 -17.990 1.00 0.00 C ATOM 713 CG ASP A 51 1.713 2.384 -19.439 1.00 0.00 C ATOM 714 OD1 ASP A 51 2.709 1.884 -20.001 1.00 0.00 O ATOM 715 OD2 ASP A 51 0.923 3.164 -20.011 1.00 0.00 O ATOM 0 H ASP A 51 -0.626 0.769 -18.472 1.00 0.00 H new ATOM 0 HA ASP A 51 2.115 0.015 -18.343 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.528 2.509 -17.662 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.254 2.421 -17.369 1.00 0.00 H new ATOM 720 N GLN A 52 0.742 0.830 -15.440 1.00 0.00 N ATOM 721 CA GLN A 52 0.832 0.606 -14.002 1.00 0.00 C ATOM 722 C GLN A 52 -0.470 0.995 -13.309 1.00 0.00 C ATOM 723 O GLN A 52 -1.449 1.355 -13.962 1.00 0.00 O ATOM 724 CB GLN A 52 1.996 1.404 -13.412 1.00 0.00 C ATOM 725 CG GLN A 52 3.363 0.856 -13.791 1.00 0.00 C ATOM 726 CD GLN A 52 4.479 1.438 -12.947 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.067 0.748 -12.113 1.00 0.00 O ATOM 728 NE2 GLN A 52 4.778 2.714 -13.158 1.00 0.00 N ATOM 0 H GLN A 52 0.033 1.509 -15.718 1.00 0.00 H new ATOM 0 HA GLN A 52 1.008 -0.457 -13.835 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.923 2.439 -13.747 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.906 1.413 -12.326 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.358 -0.229 -13.682 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.558 1.070 -14.842 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.265 3.249 -13.859 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.520 3.160 -12.619 1.00 0.00 H new ATOM 737 N TYR A 53 -0.473 0.919 -11.983 1.00 0.00 N ATOM 738 CA TYR A 53 -1.655 1.260 -11.200 1.00 0.00 C ATOM 739 C TYR A 53 -1.582 2.700 -10.702 1.00 0.00 C ATOM 740 O TYR A 53 -0.501 3.282 -10.607 1.00 0.00 O ATOM 741 CB TYR A 53 -1.801 0.305 -10.014 1.00 0.00 C ATOM 742 CG TYR A 53 -1.727 -1.155 -10.400 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.346 -1.621 -11.553 1.00 0.00 C ATOM 744 CD2 TYR A 53 -1.038 -2.068 -9.611 1.00 0.00 C ATOM 745 CE1 TYR A 53 -2.281 -2.955 -11.909 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.967 -3.403 -9.960 1.00 0.00 C ATOM 747 CZ TYR A 53 -1.590 -3.841 -11.109 1.00 0.00 C ATOM 748 OH TYR A 53 -1.523 -5.170 -11.460 1.00 0.00 O ATOM 0 H TYR A 53 0.330 0.624 -11.427 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.527 1.162 -11.846 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.018 0.520 -9.287 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.755 0.494 -9.521 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.887 -0.929 -12.182 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.550 -1.728 -8.710 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.768 -3.302 -12.808 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.426 -4.099 -9.336 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.817 -5.610 -10.941 1.00 0.00 H new ATOM 758 N TYR A 54 -2.740 3.269 -10.385 1.00 0.00 N ATOM 759 CA TYR A 54 -2.809 4.642 -9.898 1.00 0.00 C ATOM 760 C TYR A 54 -3.988 4.824 -8.948 1.00 0.00 C ATOM 761 O TYR A 54 -5.122 4.469 -9.271 1.00 0.00 O ATOM 762 CB TYR A 54 -2.930 5.616 -11.071 1.00 0.00 C ATOM 763 CG TYR A 54 -1.706 5.649 -11.959 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.505 4.680 -12.934 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.752 6.649 -11.822 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.389 4.707 -13.748 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.367 6.684 -12.632 1.00 0.00 C ATOM 768 CZ TYR A 54 0.544 5.711 -13.593 1.00 0.00 C ATOM 769 OH TYR A 54 1.658 5.741 -14.400 1.00 0.00 O ATOM 0 H TYR A 54 -3.643 2.801 -10.457 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.890 4.854 -9.352 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.797 5.342 -11.672 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.114 6.618 -10.683 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.233 3.892 -13.058 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.887 7.412 -11.070 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.248 3.946 -14.501 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.099 7.469 -12.513 1.00 0.00 H new ATOM 0 HH TYR A 54 2.214 6.512 -14.162 1.00 0.00 H new ATOM 779 N CYS A 55 -3.712 5.380 -7.773 1.00 0.00 N ATOM 780 CA CYS A 55 -4.748 5.610 -6.773 1.00 0.00 C ATOM 781 C CYS A 55 -5.738 6.669 -7.250 1.00 0.00 C ATOM 782 O CYS A 55 -5.359 7.636 -7.912 1.00 0.00 O ATOM 783 CB CYS A 55 -4.119 6.044 -5.447 1.00 0.00 C ATOM 784 SG CYS A 55 -3.420 7.726 -5.471 1.00 0.00 S ATOM 0 H CYS A 55 -2.779 5.680 -7.490 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.287 4.675 -6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.874 5.987 -4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.331 5.338 -5.183 1.00 0.00 H new ATOM 789 N VAL A 56 -7.008 6.480 -6.908 1.00 0.00 N ATOM 790 CA VAL A 56 -8.053 7.419 -7.300 1.00 0.00 C ATOM 791 C VAL A 56 -7.568 8.860 -7.186 1.00 0.00 C ATOM 792 O VAL A 56 -7.896 9.704 -8.020 1.00 0.00 O ATOM 793 CB VAL A 56 -9.317 7.244 -6.436 1.00 0.00 C ATOM 794 CG1 VAL A 56 -9.934 5.873 -6.663 1.00 0.00 C ATOM 795 CG2 VAL A 56 -8.989 7.454 -4.965 1.00 0.00 C ATOM 0 H VAL A 56 -7.339 5.685 -6.360 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.299 7.203 -8.340 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.047 7.997 -6.733 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -10.825 5.768 -6.044 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.206 5.766 -7.713 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -9.213 5.101 -6.395 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.893 7.327 -4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -8.242 6.725 -4.651 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.597 8.461 -4.820 1.00 0.00 H new ATOM 805 N ASP A 57 -6.785 9.134 -6.148 1.00 0.00 N ATOM 806 CA ASP A 57 -6.253 10.473 -5.925 1.00 0.00 C ATOM 807 C ASP A 57 -5.364 10.905 -7.088 1.00 0.00 C ATOM 808 O ASP A 57 -5.432 12.048 -7.543 1.00 0.00 O ATOM 809 CB ASP A 57 -5.460 10.519 -4.618 1.00 0.00 C ATOM 810 CG ASP A 57 -6.349 10.746 -3.410 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.269 9.932 -3.190 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.123 11.738 -2.686 1.00 0.00 O ATOM 0 H ASP A 57 -6.505 8.447 -5.448 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.093 11.164 -5.856 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.915 9.583 -4.494 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.718 11.315 -4.674 1.00 0.00 H new ATOM 817 N CYS A 58 -4.532 9.985 -7.564 1.00 0.00 N ATOM 818 CA CYS A 58 -3.629 10.271 -8.672 1.00 0.00 C ATOM 819 C CYS A 58 -4.372 10.228 -10.004 1.00 0.00 C ATOM 820 O CYS A 58 -4.264 11.146 -10.817 1.00 0.00 O ATOM 821 CB CYS A 58 -2.474 9.267 -8.688 1.00 0.00 C ATOM 822 SG CYS A 58 -1.240 9.534 -7.375 1.00 0.00 S ATOM 0 H CYS A 58 -4.464 9.035 -7.200 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.228 11.275 -8.531 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.880 8.260 -8.591 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.976 9.318 -9.656 1.00 0.00 H new ATOM 827 N TYR A 59 -5.127 9.156 -10.220 1.00 0.00 N ATOM 828 CA TYR A 59 -5.887 8.992 -11.453 1.00 0.00 C ATOM 829 C TYR A 59 -6.482 10.322 -11.908 1.00 0.00 C ATOM 830 O TYR A 59 -6.513 10.627 -13.100 1.00 0.00 O ATOM 831 CB TYR A 59 -7.001 7.963 -11.258 1.00 0.00 C ATOM 832 CG TYR A 59 -7.699 7.575 -12.542 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.069 6.770 -13.482 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.989 8.014 -12.815 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.702 6.413 -14.657 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.630 7.662 -13.986 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.983 6.861 -14.904 1.00 0.00 C ATOM 838 OH TYR A 59 -9.619 6.509 -16.073 1.00 0.00 O ATOM 0 H TYR A 59 -5.229 8.388 -9.557 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.205 8.637 -12.225 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.581 7.068 -10.798 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.737 8.364 -10.561 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.066 6.417 -13.291 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.499 8.641 -12.099 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.197 5.787 -15.378 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.633 8.012 -14.182 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.515 6.906 -16.090 1.00 0.00 H new ATOM 848 N LYS A 60 -6.952 11.111 -10.948 1.00 0.00 N ATOM 849 CA LYS A 60 -7.545 12.409 -11.245 1.00 0.00 C ATOM 850 C LYS A 60 -6.475 13.413 -11.660 1.00 0.00 C ATOM 851 O LYS A 60 -6.696 14.240 -12.544 1.00 0.00 O ATOM 852 CB LYS A 60 -8.309 12.935 -10.028 1.00 0.00 C ATOM 853 CG LYS A 60 -9.602 12.188 -9.752 1.00 0.00 C ATOM 854 CD LYS A 60 -10.104 12.444 -8.341 1.00 0.00 C ATOM 855 CE LYS A 60 -11.471 11.818 -8.113 1.00 0.00 C ATOM 856 NZ LYS A 60 -11.920 11.964 -6.700 1.00 0.00 N ATOM 0 H LYS A 60 -6.934 10.874 -9.956 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.240 12.282 -12.075 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.667 12.869 -9.150 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.534 13.991 -10.179 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.361 12.496 -10.471 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.443 11.119 -9.894 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.393 12.039 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.160 13.518 -8.163 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.199 12.285 -8.776 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.434 10.761 -8.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.856 11.525 -6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.238 11.496 -6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.980 12.974 -6.457 1.00 0.00 H new ATOM 870 N ASN A 61 -5.315 13.335 -11.017 1.00 0.00 N ATOM 871 CA ASN A 61 -4.210 14.237 -11.321 1.00 0.00 C ATOM 872 C ASN A 61 -3.679 13.993 -12.730 1.00 0.00 C ATOM 873 O ASN A 61 -3.332 14.932 -13.446 1.00 0.00 O ATOM 874 CB ASN A 61 -3.083 14.057 -10.301 1.00 0.00 C ATOM 875 CG ASN A 61 -2.065 13.022 -10.741 1.00 0.00 C ATOM 876 OD1 ASN A 61 -2.052 11.897 -10.243 1.00 0.00 O ATOM 877 ND2 ASN A 61 -1.205 13.400 -11.680 1.00 0.00 N ATOM 0 H ASN A 61 -5.115 12.656 -10.282 1.00 0.00 H new ATOM 0 HA ASN A 61 -4.583 15.260 -11.265 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.582 15.012 -10.145 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.508 13.760 -9.342 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -0.497 12.747 -12.016 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.252 14.343 -12.065 1.00 0.00 H new ATOM 884 N PHE A 62 -3.621 12.724 -13.123 1.00 0.00 N ATOM 885 CA PHE A 62 -3.133 12.356 -14.447 1.00 0.00 C ATOM 886 C PHE A 62 -4.173 12.674 -15.518 1.00 0.00 C ATOM 887 O PHE A 62 -3.901 13.418 -16.460 1.00 0.00 O ATOM 888 CB PHE A 62 -2.782 10.867 -14.488 1.00 0.00 C ATOM 889 CG PHE A 62 -2.230 10.418 -15.811 1.00 0.00 C ATOM 890 CD1 PHE A 62 -0.878 10.532 -16.088 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.065 9.881 -16.778 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.367 10.119 -17.304 1.00 0.00 C ATOM 893 CE2 PHE A 62 -2.560 9.466 -17.996 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.210 9.586 -18.259 1.00 0.00 C ATOM 0 H PHE A 62 -3.906 11.934 -12.544 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.236 12.940 -14.652 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.053 10.652 -13.707 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.675 10.285 -14.259 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.215 10.949 -15.345 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.122 9.786 -16.578 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.690 10.213 -17.507 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.221 9.048 -18.741 1.00 0.00 H new ATOM 0 HZ PHE A 62 -0.814 9.263 -19.210 1.00 0.00 H new ATOM 904 N VAL A 63 -5.364 12.105 -15.365 1.00 0.00 N ATOM 905 CA VAL A 63 -6.445 12.328 -16.318 1.00 0.00 C ATOM 906 C VAL A 63 -6.609 13.812 -16.626 1.00 0.00 C ATOM 907 O VAL A 63 -6.797 14.200 -17.779 1.00 0.00 O ATOM 908 CB VAL A 63 -7.782 11.774 -15.789 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.204 12.511 -14.527 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.859 11.872 -16.859 1.00 0.00 C ATOM 0 H VAL A 63 -5.605 11.486 -14.591 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.176 11.798 -17.232 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.646 10.722 -15.538 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.150 12.106 -14.168 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.441 12.384 -13.759 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -8.324 13.572 -14.748 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.797 11.476 -16.469 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.996 12.915 -17.143 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.557 11.294 -17.733 1.00 0.00 H new ATOM 920 N SER A 64 -6.536 14.638 -15.587 1.00 0.00 N ATOM 921 CA SER A 64 -6.679 16.080 -15.746 1.00 0.00 C ATOM 922 C SER A 64 -5.704 16.611 -16.792 1.00 0.00 C ATOM 923 O SER A 64 -6.089 17.347 -17.700 1.00 0.00 O ATOM 924 CB SER A 64 -6.446 16.788 -14.410 1.00 0.00 C ATOM 925 OG SER A 64 -7.134 18.026 -14.362 1.00 0.00 O ATOM 0 H SER A 64 -6.379 14.333 -14.626 1.00 0.00 H new ATOM 0 HA SER A 64 -7.695 16.284 -16.085 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.782 16.150 -13.593 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.379 16.956 -14.265 1.00 0.00 H new ATOM 0 HG SER A 64 -6.970 18.458 -13.498 1.00 0.00 H new ATOM 931 N GLY A 65 -4.436 16.232 -16.657 1.00 0.00 N ATOM 932 CA GLY A 65 -3.424 16.678 -17.596 1.00 0.00 C ATOM 933 C GLY A 65 -2.420 17.620 -16.962 1.00 0.00 C ATOM 934 O GLY A 65 -2.744 18.749 -16.592 1.00 0.00 O ATOM 0 H GLY A 65 -4.092 15.624 -15.914 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.900 15.812 -18.000 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.907 17.178 -18.436 1.00 0.00 H new ATOM 938 N PRO A 66 -1.169 17.155 -16.828 1.00 0.00 N ATOM 939 CA PRO A 66 -0.089 17.948 -16.233 1.00 0.00 C ATOM 940 C PRO A 66 0.334 19.112 -17.123 1.00 0.00 C ATOM 941 O PRO A 66 1.246 18.981 -17.940 1.00 0.00 O ATOM 942 CB PRO A 66 1.054 16.940 -16.090 1.00 0.00 C ATOM 943 CG PRO A 66 0.784 15.912 -17.133 1.00 0.00 C ATOM 944 CD PRO A 66 -0.712 15.820 -17.247 1.00 0.00 C ATOM 0 HA PRO A 66 -0.391 18.406 -15.291 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.023 17.415 -16.244 1.00 0.00 H new ATOM 0 HB3 PRO A 66 1.070 16.498 -15.094 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.231 16.196 -18.086 1.00 0.00 H new ATOM 0 HG3 PRO A 66 1.214 14.950 -16.853 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -1.024 15.590 -18.266 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.116 15.037 -16.605 1.00 0.00 H new ATOM 952 N SER A 67 -0.333 20.249 -16.960 1.00 0.00 N ATOM 953 CA SER A 67 -0.028 21.435 -17.752 1.00 0.00 C ATOM 954 C SER A 67 -0.650 22.680 -17.127 1.00 0.00 C ATOM 955 O SER A 67 -1.872 22.831 -17.102 1.00 0.00 O ATOM 956 CB SER A 67 -0.535 21.262 -19.185 1.00 0.00 C ATOM 957 OG SER A 67 -0.254 22.409 -19.967 1.00 0.00 O ATOM 0 H SER A 67 -1.089 20.375 -16.286 1.00 0.00 H new ATOM 0 HA SER A 67 1.055 21.561 -17.770 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.068 20.387 -19.636 1.00 0.00 H new ATOM 0 HB3 SER A 67 -1.610 21.080 -19.174 1.00 0.00 H new ATOM 0 HG SER A 67 -0.587 22.273 -20.879 1.00 0.00 H new ATOM 963 N SER A 68 0.200 23.571 -16.625 1.00 0.00 N ATOM 964 CA SER A 68 -0.266 24.802 -15.997 1.00 0.00 C ATOM 965 C SER A 68 -0.178 25.974 -16.969 1.00 0.00 C ATOM 966 O SER A 68 0.905 26.337 -17.426 1.00 0.00 O ATOM 967 CB SER A 68 0.557 25.102 -14.743 1.00 0.00 C ATOM 968 OG SER A 68 -0.076 26.082 -13.939 1.00 0.00 O ATOM 0 H SER A 68 1.214 23.463 -16.641 1.00 0.00 H new ATOM 0 HA SER A 68 -1.310 24.665 -15.714 1.00 0.00 H new ATOM 0 HB2 SER A 68 0.693 24.187 -14.166 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.550 25.449 -15.030 1.00 0.00 H new ATOM 0 HG SER A 68 0.469 26.254 -13.143 1.00 0.00 H new ATOM 974 N GLY A 69 -1.328 26.564 -17.281 1.00 0.00 N ATOM 975 CA GLY A 69 -1.361 27.689 -18.197 1.00 0.00 C ATOM 976 C GLY A 69 -2.400 27.519 -19.287 1.00 0.00 C ATOM 977 O GLY A 69 -2.058 27.053 -20.373 1.00 0.00 O ATOM 0 H GLY A 69 -2.238 26.283 -16.915 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -1.570 28.602 -17.639 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -0.378 27.812 -18.652 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.339 -5.678 -0.671 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.143 7.925 -5.715 1.00 0.00 ZN