USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -113:sc= 1.02 (180deg=0.105) USER MOD Single : A 5 HIS : no HD1:sc= -1.19 X(o=-1.2,f=-0.77) USER MOD Single : A 7 SER OG : rot 180:sc= -0.262 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 12 GLN : amide:sc= -3.81! C(o=-3.8!,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.95 X(o=-2,f=-2.4) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0773) USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.647 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.43 X(o=-0.43,f=-0.018) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0551 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.666 -4.600 3.235 1.00 0.00 N ATOM 2 CA CYS A 1 -11.336 -3.933 3.241 1.00 0.00 C ATOM 3 C CYS A 1 -10.946 -3.478 1.837 1.00 0.00 C ATOM 4 O CYS A 1 -11.797 -3.361 0.955 1.00 0.00 O ATOM 5 CB CYS A 1 -10.271 -4.899 3.794 1.00 0.00 C ATOM 6 SG CYS A 1 -10.911 -6.464 4.486 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.349 -4.016 3.758 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.991 -4.718 2.254 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.589 -5.533 3.688 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.396 -3.053 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.570 -5.136 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.706 -4.383 4.570 1.00 0.00 H new ATOM 11 N VAL A 2 -9.655 -3.228 1.636 1.00 0.00 N ATOM 12 CA VAL A 2 -9.154 -2.793 0.339 1.00 0.00 C ATOM 13 C VAL A 2 -8.684 -3.981 -0.482 1.00 0.00 C ATOM 14 O VAL A 2 -8.482 -5.073 0.049 1.00 0.00 O ATOM 15 CB VAL A 2 -7.993 -1.786 0.486 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.727 -1.075 -0.831 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.292 -0.781 1.589 1.00 0.00 C ATOM 0 H VAL A 2 -8.938 -3.320 2.356 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.980 -2.300 -0.173 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.095 -2.339 0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.905 -0.370 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.462 -1.808 -1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.622 -0.536 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.462 -0.080 1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.204 -0.235 1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.425 -1.307 2.534 1.00 0.00 H new ATOM 27 N ARG A 3 -8.529 -3.770 -1.781 1.00 0.00 N ATOM 28 CA ARG A 3 -8.101 -4.836 -2.668 1.00 0.00 C ATOM 29 C ARG A 3 -6.596 -5.063 -2.568 1.00 0.00 C ATOM 30 O ARG A 3 -5.950 -4.600 -1.630 1.00 0.00 O ATOM 31 CB ARG A 3 -8.494 -4.514 -4.114 1.00 0.00 C ATOM 32 CG ARG A 3 -9.923 -4.016 -4.259 1.00 0.00 C ATOM 33 CD ARG A 3 -10.194 -3.511 -5.667 1.00 0.00 C ATOM 34 NE ARG A 3 -11.612 -3.580 -6.010 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.154 -2.960 -7.056 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.400 -2.224 -7.864 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.452 -3.076 -7.297 1.00 0.00 N ATOM 0 H ARG A 3 -8.693 -2.874 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.603 -5.753 -2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.813 -3.759 -4.507 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.366 -5.408 -4.724 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.617 -4.822 -4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.105 -3.215 -3.542 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.850 -2.481 -5.755 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.619 -4.101 -6.381 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.223 -4.136 -5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.400 -2.131 -7.685 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.821 -1.751 -8.664 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.037 -3.641 -6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.866 -2.601 -8.099 1.00 0.00 H new ATOM 51 N LEU A 4 -6.045 -5.786 -3.538 1.00 0.00 N ATOM 52 CA LEU A 4 -4.624 -6.085 -3.561 1.00 0.00 C ATOM 53 C LEU A 4 -3.802 -4.830 -3.823 1.00 0.00 C ATOM 54 O LEU A 4 -2.703 -4.671 -3.292 1.00 0.00 O ATOM 55 CB LEU A 4 -4.332 -7.124 -4.640 1.00 0.00 C ATOM 56 CG LEU A 4 -2.870 -7.541 -4.744 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.586 -8.729 -3.839 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.507 -7.865 -6.186 1.00 0.00 C ATOM 0 H LEU A 4 -6.568 -6.176 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.344 -6.480 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.935 -8.010 -4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.652 -6.727 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.251 -6.706 -4.415 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.537 -9.011 -3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.803 -8.459 -2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.214 -9.570 -4.134 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.459 -8.161 -6.240 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.133 -8.682 -6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.668 -6.985 -6.808 1.00 0.00 H new ATOM 70 N HIS A 5 -4.345 -3.941 -4.643 1.00 0.00 N ATOM 71 CA HIS A 5 -3.671 -2.702 -4.977 1.00 0.00 C ATOM 72 C HIS A 5 -4.672 -1.627 -5.386 1.00 0.00 C ATOM 73 O HIS A 5 -4.811 -1.308 -6.567 1.00 0.00 O ATOM 74 CB HIS A 5 -2.651 -2.928 -6.094 1.00 0.00 C ATOM 75 CG HIS A 5 -3.153 -3.805 -7.200 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.336 -4.658 -7.913 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.396 -3.961 -7.711 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.056 -5.298 -8.817 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.309 -4.894 -8.715 1.00 0.00 N ATOM 0 H HIS A 5 -5.255 -4.059 -5.089 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.144 -2.357 -4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.362 -1.963 -6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.752 -3.374 -5.668 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.290 -3.448 -7.389 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.683 -6.028 -9.520 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.086 -5.222 -9.289 1.00 0.00 H new ATOM 88 N GLU A 6 -5.364 -1.070 -4.398 1.00 0.00 N ATOM 89 CA GLU A 6 -6.351 -0.028 -4.647 1.00 0.00 C ATOM 90 C GLU A 6 -6.254 1.067 -3.588 1.00 0.00 C ATOM 91 O GLU A 6 -5.627 0.882 -2.544 1.00 0.00 O ATOM 92 CB GLU A 6 -7.761 -0.623 -4.661 1.00 0.00 C ATOM 93 CG GLU A 6 -8.504 -0.391 -5.967 1.00 0.00 C ATOM 94 CD GLU A 6 -8.078 -1.353 -7.059 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.773 -2.520 -6.735 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.048 -0.939 -8.237 1.00 0.00 O ATOM 0 H GLU A 6 -5.259 -1.324 -3.416 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.146 0.413 -5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.696 -1.695 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.337 -0.191 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.575 -0.494 -5.795 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.332 0.632 -6.302 1.00 0.00 H new ATOM 103 N SER A 7 -6.875 2.208 -3.864 1.00 0.00 N ATOM 104 CA SER A 7 -6.856 3.331 -2.935 1.00 0.00 C ATOM 105 C SER A 7 -7.804 3.088 -1.765 1.00 0.00 C ATOM 106 O SER A 7 -8.862 2.480 -1.927 1.00 0.00 O ATOM 107 CB SER A 7 -7.241 4.625 -3.657 1.00 0.00 C ATOM 108 OG SER A 7 -8.634 4.671 -3.912 1.00 0.00 O ATOM 0 H SER A 7 -7.397 2.380 -4.723 1.00 0.00 H new ATOM 0 HA SER A 7 -5.843 3.428 -2.544 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.950 5.483 -3.051 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.693 4.698 -4.597 1.00 0.00 H new ATOM 0 HG SER A 7 -8.855 5.508 -4.372 1.00 0.00 H new ATOM 114 N CYS A 8 -7.418 3.566 -0.587 1.00 0.00 N ATOM 115 CA CYS A 8 -8.237 3.399 0.611 1.00 0.00 C ATOM 116 C CYS A 8 -8.872 4.723 1.029 1.00 0.00 C ATOM 117 O CYS A 8 -9.903 4.737 1.701 1.00 0.00 O ATOM 118 CB CYS A 8 -7.396 2.837 1.759 1.00 0.00 C ATOM 119 SG CYS A 8 -6.078 3.954 2.336 1.00 0.00 S ATOM 0 H CYS A 8 -6.545 4.071 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.034 2.694 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.054 2.606 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.946 1.897 1.439 1.00 0.00 H new ATOM 124 N LEU A 9 -8.246 5.828 0.618 1.00 0.00 N ATOM 125 CA LEU A 9 -8.723 7.183 0.927 1.00 0.00 C ATOM 126 C LEU A 9 -9.604 7.223 2.176 1.00 0.00 C ATOM 127 O LEU A 9 -10.810 6.991 2.107 1.00 0.00 O ATOM 128 CB LEU A 9 -9.499 7.748 -0.265 1.00 0.00 C ATOM 129 CG LEU A 9 -10.757 6.962 -0.647 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.009 7.747 -0.285 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.749 6.626 -2.131 1.00 0.00 C ATOM 0 H LEU A 9 -7.392 5.811 0.060 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.843 7.794 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.785 8.775 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.835 7.784 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.761 6.029 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.892 7.172 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.023 7.935 0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.010 8.697 -0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.651 6.068 -2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.719 7.547 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.872 6.022 -2.363 1.00 0.00 H new ATOM 143 N GLY A 10 -8.989 7.521 3.316 1.00 0.00 N ATOM 144 CA GLY A 10 -9.730 7.588 4.563 1.00 0.00 C ATOM 145 C GLY A 10 -8.908 7.127 5.751 1.00 0.00 C ATOM 146 O GLY A 10 -9.139 7.561 6.880 1.00 0.00 O ATOM 0 H GLY A 10 -7.991 7.717 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.062 8.613 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.626 6.972 4.484 1.00 0.00 H new ATOM 150 N GLN A 11 -7.943 6.246 5.494 1.00 0.00 N ATOM 151 CA GLN A 11 -7.068 5.717 6.543 1.00 0.00 C ATOM 152 C GLN A 11 -7.768 4.657 7.401 1.00 0.00 C ATOM 153 O GLN A 11 -7.105 3.821 8.014 1.00 0.00 O ATOM 154 CB GLN A 11 -6.556 6.852 7.436 1.00 0.00 C ATOM 155 CG GLN A 11 -5.055 6.812 7.670 1.00 0.00 C ATOM 156 CD GLN A 11 -4.576 7.928 8.576 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.262 8.312 9.523 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.390 8.454 8.290 1.00 0.00 N ATOM 0 H GLN A 11 -7.745 5.880 4.563 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.226 5.237 6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.819 7.807 6.982 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.067 6.805 8.398 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.785 5.852 8.109 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.540 6.881 6.712 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.855 8.104 7.495 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.014 9.207 8.866 1.00 0.00 H new ATOM 167 N GLN A 12 -9.098 4.685 7.442 1.00 0.00 N ATOM 168 CA GLN A 12 -9.851 3.712 8.224 1.00 0.00 C ATOM 169 C GLN A 12 -10.285 2.531 7.359 1.00 0.00 C ATOM 170 O GLN A 12 -11.339 1.937 7.588 1.00 0.00 O ATOM 171 CB GLN A 12 -11.077 4.362 8.885 1.00 0.00 C ATOM 172 CG GLN A 12 -11.683 5.527 8.114 1.00 0.00 C ATOM 173 CD GLN A 12 -12.545 5.073 6.953 1.00 0.00 C ATOM 174 OE1 GLN A 12 -13.686 4.651 7.141 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.002 5.159 5.745 1.00 0.00 N ATOM 0 H GLN A 12 -9.672 5.367 6.946 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.191 3.342 9.009 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.844 3.599 9.023 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.793 4.712 9.878 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.284 6.133 8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.883 6.165 7.740 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.052 5.515 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.534 4.869 4.925 1.00 0.00 H new ATOM 184 N VAL A 13 -9.464 2.193 6.369 1.00 0.00 N ATOM 185 CA VAL A 13 -9.759 1.080 5.475 1.00 0.00 C ATOM 186 C VAL A 13 -8.495 0.290 5.151 1.00 0.00 C ATOM 187 O VAL A 13 -7.866 0.508 4.115 1.00 0.00 O ATOM 188 CB VAL A 13 -10.398 1.565 4.159 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.850 0.382 3.317 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.562 2.503 4.441 1.00 0.00 C ATOM 0 H VAL A 13 -8.588 2.675 6.166 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.468 0.436 5.996 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.646 2.117 3.595 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.299 0.744 2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.991 -0.247 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.585 -0.201 3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.999 2.834 3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.317 1.980 5.027 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.205 3.369 4.999 1.00 0.00 H new ATOM 200 N PRO A 14 -8.105 -0.642 6.036 1.00 0.00 N ATOM 201 CA PRO A 14 -6.908 -1.463 5.837 1.00 0.00 C ATOM 202 C PRO A 14 -7.086 -2.482 4.721 1.00 0.00 C ATOM 203 O PRO A 14 -8.208 -2.840 4.365 1.00 0.00 O ATOM 204 CB PRO A 14 -6.724 -2.169 7.179 1.00 0.00 C ATOM 205 CG PRO A 14 -8.083 -2.194 7.792 1.00 0.00 C ATOM 206 CD PRO A 14 -8.797 -0.965 7.297 1.00 0.00 C ATOM 0 HA PRO A 14 -6.050 -0.860 5.541 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.333 -3.178 7.044 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.015 -1.635 7.812 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.621 -3.097 7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.018 -2.193 8.880 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.858 -1.157 7.134 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.727 -0.146 8.013 1.00 0.00 H new ATOM 214 N CYS A 15 -5.969 -2.944 4.172 1.00 0.00 N ATOM 215 CA CYS A 15 -5.997 -3.923 3.092 1.00 0.00 C ATOM 216 C CYS A 15 -6.571 -5.254 3.565 1.00 0.00 C ATOM 217 O CYS A 15 -6.247 -5.733 4.652 1.00 0.00 O ATOM 218 CB CYS A 15 -4.595 -4.139 2.527 1.00 0.00 C ATOM 219 SG CYS A 15 -4.575 -4.939 0.891 1.00 0.00 S ATOM 0 H CYS A 15 -5.033 -2.657 4.457 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.643 -3.528 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.090 -3.176 2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.022 -4.748 3.226 1.00 0.00 H new ATOM 224 N CYS A 16 -7.419 -5.848 2.734 1.00 0.00 N ATOM 225 CA CYS A 16 -8.036 -7.132 3.050 1.00 0.00 C ATOM 226 C CYS A 16 -7.023 -8.277 2.952 1.00 0.00 C ATOM 227 O CYS A 16 -7.338 -9.418 3.282 1.00 0.00 O ATOM 228 CB CYS A 16 -9.212 -7.394 2.109 1.00 0.00 C ATOM 229 SG CYS A 16 -10.788 -7.784 2.943 1.00 0.00 S ATOM 0 H CYS A 16 -7.696 -5.460 1.833 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.397 -7.087 4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.358 -6.516 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.953 -8.221 1.448 1.00 0.00 H new ATOM 234 N ASP A 17 -5.812 -7.971 2.483 1.00 0.00 N ATOM 235 CA ASP A 17 -4.775 -8.988 2.335 1.00 0.00 C ATOM 236 C ASP A 17 -3.901 -9.090 3.585 1.00 0.00 C ATOM 237 O ASP A 17 -3.561 -8.078 4.203 1.00 0.00 O ATOM 238 CB ASP A 17 -3.902 -8.679 1.116 1.00 0.00 C ATOM 239 CG ASP A 17 -4.431 -9.318 -0.153 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.798 -10.512 -0.107 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.477 -8.627 -1.191 1.00 0.00 O ATOM 0 H ASP A 17 -5.528 -7.033 2.201 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.273 -9.947 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.844 -7.599 0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.887 -9.031 1.301 1.00 0.00 H new ATOM 246 N PRO A 18 -3.509 -10.320 3.968 1.00 0.00 N ATOM 247 CA PRO A 18 -2.663 -10.549 5.141 1.00 0.00 C ATOM 248 C PRO A 18 -1.355 -9.771 5.054 1.00 0.00 C ATOM 249 O PRO A 18 -0.692 -9.766 4.018 1.00 0.00 O ATOM 250 CB PRO A 18 -2.393 -12.060 5.117 1.00 0.00 C ATOM 251 CG PRO A 18 -2.762 -12.506 3.742 1.00 0.00 C ATOM 252 CD PRO A 18 -3.849 -11.577 3.286 1.00 0.00 C ATOM 0 HA PRO A 18 -3.143 -10.215 6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.347 -12.276 5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.987 -12.577 5.871 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.903 -12.460 3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.108 -13.540 3.746 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.854 -11.461 2.202 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.837 -11.938 3.572 1.00 0.00 H new ATOM 260 N CYS A 19 -0.995 -9.105 6.146 1.00 0.00 N ATOM 261 CA CYS A 19 0.229 -8.314 6.189 1.00 0.00 C ATOM 262 C CYS A 19 0.165 -7.153 5.192 1.00 0.00 C ATOM 263 O CYS A 19 1.179 -6.527 4.891 1.00 0.00 O ATOM 264 CB CYS A 19 1.446 -9.195 5.889 1.00 0.00 C ATOM 265 SG CYS A 19 3.049 -8.342 6.054 1.00 0.00 S ATOM 0 H CYS A 19 -1.533 -9.097 7.012 1.00 0.00 H new ATOM 0 HA CYS A 19 0.329 -7.902 7.193 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.433 -10.053 6.561 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.357 -9.584 4.875 1.00 0.00 H new ATOM 270 N ALA A 20 -1.034 -6.862 4.686 1.00 0.00 N ATOM 271 CA ALA A 20 -1.208 -5.775 3.733 1.00 0.00 C ATOM 272 C ALA A 20 -1.867 -4.571 4.398 1.00 0.00 C ATOM 273 O ALA A 20 -2.872 -4.709 5.096 1.00 0.00 O ATOM 274 CB ALA A 20 -2.026 -6.242 2.539 1.00 0.00 C ATOM 0 H ALA A 20 -1.891 -7.362 4.921 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.223 -5.469 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.147 -5.418 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.512 -7.067 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.006 -6.577 2.878 1.00 0.00 H new ATOM 280 N THR A 21 -1.295 -3.391 4.180 1.00 0.00 N ATOM 281 CA THR A 21 -1.830 -2.166 4.763 1.00 0.00 C ATOM 282 C THR A 21 -1.764 -1.013 3.767 1.00 0.00 C ATOM 283 O THR A 21 -0.877 -0.968 2.916 1.00 0.00 O ATOM 284 CB THR A 21 -1.060 -1.802 6.034 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.629 -0.665 6.658 1.00 0.00 O ATOM 286 CG2 THR A 21 0.402 -1.505 5.783 1.00 0.00 C ATOM 0 H THR A 21 -0.463 -3.257 3.605 1.00 0.00 H new ATOM 0 HA THR A 21 -2.875 -2.342 5.017 1.00 0.00 H new ATOM 0 HB THR A 21 -1.131 -2.680 6.676 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.123 -0.450 7.469 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.889 -1.254 6.725 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.882 -2.382 5.348 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.490 -0.665 5.094 1.00 0.00 H new ATOM 294 N CYS A 22 -2.703 -0.080 3.878 1.00 0.00 N ATOM 295 CA CYS A 22 -2.742 1.070 2.984 1.00 0.00 C ATOM 296 C CYS A 22 -1.612 2.045 3.297 1.00 0.00 C ATOM 297 O CYS A 22 -1.372 2.383 4.457 1.00 0.00 O ATOM 298 CB CYS A 22 -4.089 1.785 3.083 1.00 0.00 C ATOM 299 SG CYS A 22 -4.369 3.018 1.771 1.00 0.00 S ATOM 0 H CYS A 22 -3.446 -0.098 4.577 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.611 0.704 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.887 1.043 3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.157 2.279 4.052 1.00 0.00 H new ATOM 304 N TYR A 23 -0.925 2.496 2.253 1.00 0.00 N ATOM 305 CA TYR A 23 0.178 3.433 2.408 1.00 0.00 C ATOM 306 C TYR A 23 0.139 4.494 1.310 1.00 0.00 C ATOM 307 O TYR A 23 -0.291 4.222 0.187 1.00 0.00 O ATOM 308 CB TYR A 23 1.517 2.688 2.380 1.00 0.00 C ATOM 309 CG TYR A 23 2.724 3.589 2.234 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.292 4.208 3.340 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.295 3.819 0.988 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.394 5.031 3.209 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.398 4.641 0.849 1.00 0.00 C ATOM 314 CZ TYR A 23 4.943 5.245 1.962 1.00 0.00 C ATOM 315 OH TYR A 23 6.040 6.063 1.827 1.00 0.00 O ATOM 0 H TYR A 23 -1.115 2.226 1.288 1.00 0.00 H new ATOM 0 HA TYR A 23 0.075 3.930 3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.618 2.110 3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.507 1.976 1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.865 4.043 4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.870 3.348 0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.824 5.505 4.079 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.830 4.809 -0.126 1.00 0.00 H new ATOM 0 HH TYR A 23 6.302 6.106 0.884 1.00 0.00 H new ATOM 325 N CYS A 24 0.586 5.700 1.646 1.00 0.00 N ATOM 326 CA CYS A 24 0.599 6.802 0.693 1.00 0.00 C ATOM 327 C CYS A 24 1.997 7.006 0.117 1.00 0.00 C ATOM 328 O CYS A 24 2.988 6.992 0.847 1.00 0.00 O ATOM 329 CB CYS A 24 0.119 8.089 1.365 1.00 0.00 C ATOM 330 SG CYS A 24 -1.384 7.883 2.373 1.00 0.00 S ATOM 0 H CYS A 24 0.944 5.938 2.571 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.078 6.552 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.918 8.476 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.071 8.839 0.597 1.00 0.00 H new ATOM 335 N ARG A 25 2.069 7.197 -1.197 1.00 0.00 N ATOM 336 CA ARG A 25 3.348 7.407 -1.866 1.00 0.00 C ATOM 337 C ARG A 25 3.915 8.786 -1.553 1.00 0.00 C ATOM 338 O ARG A 25 5.074 9.077 -1.855 1.00 0.00 O ATOM 339 CB ARG A 25 3.195 7.227 -3.372 1.00 0.00 C ATOM 340 CG ARG A 25 4.014 6.077 -3.934 1.00 0.00 C ATOM 341 CD ARG A 25 3.985 6.062 -5.455 1.00 0.00 C ATOM 342 NE ARG A 25 5.171 6.688 -6.033 1.00 0.00 N ATOM 343 CZ ARG A 25 6.357 6.090 -6.120 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.521 4.853 -5.666 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.384 6.731 -6.662 1.00 0.00 N ATOM 0 H ARG A 25 1.260 7.211 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 25 4.049 6.662 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.143 7.060 -3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.490 8.150 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.045 6.161 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.626 5.132 -3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.912 5.033 -5.806 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.094 6.582 -5.805 1.00 0.00 H new ATOM 0 HE ARG A 25 5.086 7.639 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.735 4.355 -5.247 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.433 4.401 -5.736 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.265 7.682 -7.012 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.293 6.273 -6.729 1.00 0.00 H new ATOM 359 N PHE A 26 3.096 9.627 -0.940 1.00 0.00 N ATOM 360 CA PHE A 26 3.504 10.971 -0.571 1.00 0.00 C ATOM 361 C PHE A 26 2.827 11.380 0.735 1.00 0.00 C ATOM 362 O PHE A 26 2.449 10.524 1.535 1.00 0.00 O ATOM 363 CB PHE A 26 3.153 11.954 -1.695 1.00 0.00 C ATOM 364 CG PHE A 26 4.284 12.872 -2.069 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.102 13.422 -1.092 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.527 13.186 -3.396 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.141 14.267 -1.435 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.564 14.032 -3.743 1.00 0.00 C ATOM 369 CZ PHE A 26 6.372 14.572 -2.761 1.00 0.00 C ATOM 0 H PHE A 26 2.135 9.397 -0.686 1.00 0.00 H new ATOM 0 HA PHE A 26 4.584 10.990 -0.422 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.847 11.390 -2.576 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.296 12.554 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.925 13.187 -0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.900 12.765 -4.168 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.771 14.688 -0.666 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.742 14.271 -4.781 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.183 15.232 -3.031 1.00 0.00 H new ATOM 379 N PHE A 27 2.665 12.681 0.947 1.00 0.00 N ATOM 380 CA PHE A 27 2.029 13.184 2.143 1.00 0.00 C ATOM 381 C PHE A 27 0.638 12.578 2.303 1.00 0.00 C ATOM 382 O PHE A 27 0.392 11.791 3.219 1.00 0.00 O ATOM 383 CB PHE A 27 1.938 14.712 2.088 1.00 0.00 C ATOM 384 CG PHE A 27 2.542 15.342 0.861 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.807 15.454 -0.309 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.843 15.818 0.880 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.359 16.031 -1.437 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.400 16.396 -0.245 1.00 0.00 C ATOM 389 CZ PHE A 27 3.658 16.502 -1.405 1.00 0.00 C ATOM 0 H PHE A 27 2.970 13.405 0.297 1.00 0.00 H new ATOM 0 HA PHE A 27 2.632 12.898 3.005 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.889 15.001 2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.432 15.122 2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.792 15.086 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.428 15.736 1.784 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.776 16.114 -2.342 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.415 16.765 -0.217 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.092 16.952 -2.286 1.00 0.00 H new ATOM 399 N ASN A 28 -0.267 12.943 1.400 1.00 0.00 N ATOM 400 CA ASN A 28 -1.631 12.433 1.430 1.00 0.00 C ATOM 401 C ASN A 28 -2.259 12.491 0.041 1.00 0.00 C ATOM 402 O ASN A 28 -2.981 13.433 -0.282 1.00 0.00 O ATOM 403 CB ASN A 28 -2.479 13.234 2.414 1.00 0.00 C ATOM 404 CG ASN A 28 -1.824 13.364 3.775 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.802 12.417 4.560 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.287 14.545 4.063 1.00 0.00 N ATOM 0 H ASN A 28 -0.078 13.592 0.636 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.596 11.393 1.756 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.661 14.228 2.006 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.451 12.753 2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.834 14.693 4.965 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.328 15.303 3.382 1.00 0.00 H new ATOM 413 N ALA A 29 -1.976 11.484 -0.783 1.00 0.00 N ATOM 414 CA ALA A 29 -2.519 11.443 -2.137 1.00 0.00 C ATOM 415 C ALA A 29 -2.678 10.010 -2.640 1.00 0.00 C ATOM 416 O ALA A 29 -3.789 9.484 -2.697 1.00 0.00 O ATOM 417 CB ALA A 29 -1.631 12.237 -3.081 1.00 0.00 C ATOM 0 H ALA A 29 -1.380 10.693 -0.539 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.511 11.894 -2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.046 12.200 -4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.581 13.274 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.629 11.808 -3.085 1.00 0.00 H new ATOM 423 N PHE A 30 -1.565 9.388 -3.012 1.00 0.00 N ATOM 424 CA PHE A 30 -1.589 8.021 -3.523 1.00 0.00 C ATOM 425 C PHE A 30 -1.580 7.007 -2.383 1.00 0.00 C ATOM 426 O PHE A 30 -0.591 6.304 -2.172 1.00 0.00 O ATOM 427 CB PHE A 30 -0.393 7.780 -4.446 1.00 0.00 C ATOM 428 CG PHE A 30 -0.696 8.024 -5.896 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.840 7.498 -6.477 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.163 8.777 -6.680 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.120 7.721 -7.811 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.113 9.004 -8.015 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.256 8.474 -8.581 1.00 0.00 C ATOM 0 H PHE A 30 -0.636 9.807 -2.970 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.511 7.890 -4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.428 8.429 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.050 6.753 -4.323 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.519 6.908 -5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.059 9.192 -6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.015 7.306 -8.252 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.564 9.595 -8.615 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.474 8.648 -9.624 1.00 0.00 H new ATOM 443 N CYS A 31 -2.690 6.933 -1.653 1.00 0.00 N ATOM 444 CA CYS A 31 -2.812 6.000 -0.537 1.00 0.00 C ATOM 445 C CYS A 31 -3.544 4.733 -0.963 1.00 0.00 C ATOM 446 O CYS A 31 -4.768 4.728 -1.107 1.00 0.00 O ATOM 447 CB CYS A 31 -3.549 6.663 0.629 1.00 0.00 C ATOM 448 SG CYS A 31 -2.897 8.303 1.084 1.00 0.00 S ATOM 0 H CYS A 31 -3.517 7.508 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.808 5.724 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.603 6.762 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.495 6.008 1.499 1.00 0.00 H new ATOM 453 N TYR A 32 -2.787 3.657 -1.164 1.00 0.00 N ATOM 454 CA TYR A 32 -3.367 2.382 -1.578 1.00 0.00 C ATOM 455 C TYR A 32 -2.761 1.222 -0.794 1.00 0.00 C ATOM 456 O TYR A 32 -1.733 1.372 -0.136 1.00 0.00 O ATOM 457 CB TYR A 32 -3.157 2.164 -3.077 1.00 0.00 C ATOM 458 CG TYR A 32 -1.732 2.385 -3.532 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.296 3.643 -3.929 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.823 1.335 -3.564 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.005 3.848 -4.346 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.479 1.533 -3.980 1.00 0.00 C ATOM 463 CZ TYR A 32 0.889 2.791 -4.370 1.00 0.00 C ATOM 464 OH TYR A 32 2.185 2.991 -4.784 1.00 0.00 O ATOM 0 H TYR A 32 -1.774 3.642 -1.047 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.436 2.416 -1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.457 1.148 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.813 2.838 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.985 4.474 -3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.139 0.349 -3.259 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.328 4.832 -4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.173 0.706 -4.000 1.00 0.00 H new ATOM 0 HH TYR A 32 2.677 2.144 -4.740 1.00 0.00 H new ATOM 474 N CYS A 33 -3.409 0.063 -0.871 1.00 0.00 N ATOM 475 CA CYS A 33 -2.941 -1.129 -0.167 1.00 0.00 C ATOM 476 C CYS A 33 -1.491 -1.450 -0.532 1.00 0.00 C ATOM 477 O CYS A 33 -1.056 -1.225 -1.661 1.00 0.00 O ATOM 478 CB CYS A 33 -3.844 -2.326 -0.491 1.00 0.00 C ATOM 479 SG CYS A 33 -3.110 -3.957 -0.114 1.00 0.00 S ATOM 0 H CYS A 33 -4.261 -0.077 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.986 -0.928 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.775 -2.224 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.101 -2.294 -1.550 1.00 0.00 H new ATOM 484 N ARG A 34 -0.757 -1.988 0.436 1.00 0.00 N ATOM 485 CA ARG A 34 0.637 -2.357 0.232 1.00 0.00 C ATOM 486 C ARG A 34 0.927 -3.714 0.871 1.00 0.00 C ATOM 487 O ARG A 34 0.609 -3.939 2.039 1.00 0.00 O ATOM 488 CB ARG A 34 1.569 -1.280 0.809 1.00 0.00 C ATOM 489 CG ARG A 34 1.959 -1.505 2.264 1.00 0.00 C ATOM 490 CD ARG A 34 2.388 -0.210 2.934 1.00 0.00 C ATOM 491 NE ARG A 34 3.505 -0.415 3.853 1.00 0.00 N ATOM 492 CZ ARG A 34 4.754 -0.646 3.462 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.053 -0.702 2.169 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.711 -0.821 4.364 1.00 0.00 N ATOM 0 H ARG A 34 -1.108 -2.179 1.375 1.00 0.00 H new ATOM 0 HA ARG A 34 0.822 -2.433 -0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.475 -1.238 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.082 -0.309 0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.116 -1.934 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.772 -2.229 2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.673 0.515 2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.544 0.214 3.478 1.00 0.00 H new ATOM 0 HE ARG A 34 3.315 -0.379 4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.322 -0.567 1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.013 -0.880 1.875 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.488 -0.778 5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.669 -0.998 4.063 1.00 0.00 H new ATOM 508 N LYS A 35 1.529 -4.612 0.098 1.00 0.00 N ATOM 509 CA LYS A 35 1.858 -5.945 0.591 1.00 0.00 C ATOM 510 C LYS A 35 3.192 -5.956 1.340 1.00 0.00 C ATOM 511 O LYS A 35 3.721 -7.020 1.660 1.00 0.00 O ATOM 512 CB LYS A 35 1.906 -6.941 -0.568 1.00 0.00 C ATOM 513 CG LYS A 35 0.547 -7.521 -0.928 1.00 0.00 C ATOM 514 CD LYS A 35 0.652 -8.516 -2.073 1.00 0.00 C ATOM 515 CE LYS A 35 0.639 -9.950 -1.568 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.721 -10.551 -1.640 1.00 0.00 N ATOM 0 H LYS A 35 1.799 -4.442 -0.871 1.00 0.00 H new ATOM 0 HA LYS A 35 1.076 -6.239 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.324 -6.446 -1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.582 -7.755 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.117 -8.013 -0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.132 -6.715 -1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.177 -8.365 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.570 -8.334 -2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.332 -10.549 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.993 -9.975 -0.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.713 -11.483 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.401 -9.931 -1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.000 -10.660 -2.636 1.00 0.00 H new ATOM 530 N LEU A 36 3.732 -4.772 1.620 1.00 0.00 N ATOM 531 CA LEU A 36 4.996 -4.659 2.328 1.00 0.00 C ATOM 532 C LEU A 36 6.122 -5.324 1.555 1.00 0.00 C ATOM 533 O LEU A 36 6.176 -6.547 1.432 1.00 0.00 O ATOM 534 CB LEU A 36 4.879 -5.265 3.725 1.00 0.00 C ATOM 535 CG LEU A 36 4.461 -4.266 4.802 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.137 -4.674 5.431 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.543 -4.137 5.865 1.00 0.00 C ATOM 0 H LEU A 36 3.310 -3.879 1.365 1.00 0.00 H new ATOM 0 HA LEU A 36 5.234 -3.600 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.154 -6.079 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.838 -5.702 4.002 1.00 0.00 H new ATOM 0 HG LEU A 36 4.328 -3.293 4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.858 -3.949 6.195 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.364 -4.707 4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.239 -5.659 5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.225 -3.421 6.623 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.712 -5.107 6.332 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.467 -3.790 5.403 1.00 0.00 H new ATOM 549 N GLY A 37 7.019 -4.499 1.037 1.00 0.00 N ATOM 550 CA GLY A 37 8.145 -5.006 0.276 1.00 0.00 C ATOM 551 C GLY A 37 9.327 -5.362 1.156 1.00 0.00 C ATOM 552 O GLY A 37 10.437 -4.878 0.940 1.00 0.00 O ATOM 0 H GLY A 37 6.988 -3.484 1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.834 -5.888 -0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.452 -4.258 -0.454 1.00 0.00 H new ATOM 556 N THR A 38 9.087 -6.212 2.150 1.00 0.00 N ATOM 557 CA THR A 38 10.142 -6.632 3.063 1.00 0.00 C ATOM 558 C THR A 38 10.853 -7.874 2.534 1.00 0.00 C ATOM 559 O THR A 38 10.648 -8.979 3.034 1.00 0.00 O ATOM 560 CB THR A 38 9.562 -6.911 4.451 1.00 0.00 C ATOM 561 OG1 THR A 38 8.221 -7.355 4.355 1.00 0.00 O ATOM 562 CG2 THR A 38 9.583 -5.703 5.362 1.00 0.00 C ATOM 0 H THR A 38 8.173 -6.622 2.343 1.00 0.00 H new ATOM 0 HA THR A 38 10.869 -5.824 3.138 1.00 0.00 H new ATOM 0 HB THR A 38 10.202 -7.681 4.882 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.819 -7.377 5.248 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.158 -5.970 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.611 -5.367 5.497 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.995 -4.901 4.916 1.00 0.00 H new ATOM 570 N ALA A 39 11.689 -7.682 1.519 1.00 0.00 N ATOM 571 CA ALA A 39 12.428 -8.786 0.921 1.00 0.00 C ATOM 572 C ALA A 39 13.369 -9.437 1.931 1.00 0.00 C ATOM 573 O ALA A 39 13.819 -10.566 1.735 1.00 0.00 O ATOM 574 CB ALA A 39 13.206 -8.303 -0.293 1.00 0.00 C ATOM 0 H ALA A 39 11.871 -6.773 1.094 1.00 0.00 H new ATOM 0 HA ALA A 39 11.707 -9.539 0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.754 -9.138 -0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.514 -7.897 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.909 -7.527 0.010 1.00 0.00 H new ATOM 580 N MET A 40 13.660 -8.719 3.010 1.00 0.00 N ATOM 581 CA MET A 40 14.544 -9.228 4.050 1.00 0.00 C ATOM 582 C MET A 40 13.772 -10.086 5.049 1.00 0.00 C ATOM 583 O MET A 40 14.253 -11.127 5.491 1.00 0.00 O ATOM 584 CB MET A 40 15.230 -8.069 4.777 1.00 0.00 C ATOM 585 CG MET A 40 16.693 -8.330 5.095 1.00 0.00 C ATOM 586 SD MET A 40 17.731 -8.347 3.619 1.00 0.00 S ATOM 587 CE MET A 40 18.620 -6.803 3.814 1.00 0.00 C ATOM 0 H MET A 40 13.296 -7.783 3.187 1.00 0.00 H new ATOM 0 HA MET A 40 15.303 -9.850 3.575 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.155 -7.171 4.164 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.696 -7.866 5.705 1.00 0.00 H new ATOM 0 HG2 MET A 40 17.055 -7.563 5.780 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.784 -9.286 5.610 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.305 -6.669 2.976 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.911 -5.976 3.839 1.00 0.00 H new ATOM 0 HE3 MET A 40 19.186 -6.824 4.745 1.00 0.00 H new ATOM 597 N ASN A 41 12.569 -9.639 5.396 1.00 0.00 N ATOM 598 CA ASN A 41 11.727 -10.365 6.340 1.00 0.00 C ATOM 599 C ASN A 41 10.247 -10.135 6.040 1.00 0.00 C ATOM 600 O ASN A 41 9.554 -9.439 6.782 1.00 0.00 O ATOM 601 CB ASN A 41 12.043 -9.933 7.774 1.00 0.00 C ATOM 602 CG ASN A 41 13.130 -10.779 8.406 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.847 -11.744 9.115 1.00 0.00 O ATOM 604 ND2 ASN A 41 14.383 -10.419 8.155 1.00 0.00 N ATOM 0 H ASN A 41 12.156 -8.778 5.038 1.00 0.00 H new ATOM 0 HA ASN A 41 11.939 -11.429 6.233 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.353 -8.888 7.776 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.138 -9.998 8.378 1.00 0.00 H new ATOM 0 HD21 ASN A 41 15.156 -10.950 8.556 1.00 0.00 H new ATOM 0 HD22 ASN A 41 14.572 -9.612 7.561 1.00 0.00 H new ATOM 611 N PRO A 42 9.742 -10.723 4.940 1.00 0.00 N ATOM 612 CA PRO A 42 8.343 -10.580 4.542 1.00 0.00 C ATOM 613 C PRO A 42 7.426 -11.539 5.296 1.00 0.00 C ATOM 614 O PRO A 42 7.889 -12.498 5.914 1.00 0.00 O ATOM 615 CB PRO A 42 8.379 -10.934 3.057 1.00 0.00 C ATOM 616 CG PRO A 42 9.486 -11.925 2.935 1.00 0.00 C ATOM 617 CD PRO A 42 10.499 -11.570 3.996 1.00 0.00 C ATOM 0 HA PRO A 42 7.949 -9.586 4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.430 -11.357 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.566 -10.053 2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.115 -12.940 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.934 -11.885 1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.893 -12.460 4.486 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.350 -11.035 3.573 1.00 0.00 H new ATOM 625 N CYS A 43 6.124 -11.276 5.243 1.00 0.00 N ATOM 626 CA CYS A 43 5.146 -12.095 5.906 1.00 0.00 C ATOM 627 C CYS A 43 4.807 -13.316 5.065 1.00 0.00 C ATOM 628 O CYS A 43 5.662 -14.155 4.786 1.00 0.00 O ATOM 629 CB CYS A 43 3.905 -11.253 6.157 1.00 0.00 C ATOM 630 SG CYS A 43 4.227 -9.682 7.021 1.00 0.00 S ATOM 0 H CYS A 43 5.729 -10.485 4.735 1.00 0.00 H new ATOM 0 HA CYS A 43 5.547 -12.453 6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.427 -11.037 5.201 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.196 -11.838 6.743 1.00 0.00 H new ATOM 635 N SER A 44 3.554 -13.399 4.670 1.00 0.00 N ATOM 636 CA SER A 44 3.074 -14.505 3.864 1.00 0.00 C ATOM 637 C SER A 44 3.395 -14.288 2.389 1.00 0.00 C ATOM 638 O SER A 44 2.994 -13.285 1.797 1.00 0.00 O ATOM 639 CB SER A 44 1.567 -14.687 4.051 1.00 0.00 C ATOM 640 OG SER A 44 1.289 -15.573 5.121 1.00 0.00 O ATOM 0 H SER A 44 2.841 -12.706 4.897 1.00 0.00 H new ATOM 0 HA SER A 44 3.584 -15.409 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.102 -13.720 4.245 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.127 -15.073 3.131 1.00 0.00 H new ATOM 0 HG SER A 44 0.319 -15.671 5.221 1.00 0.00 H new ATOM 646 N ARG A 45 4.120 -15.235 1.802 1.00 0.00 N ATOM 647 CA ARG A 45 4.496 -15.148 0.397 1.00 0.00 C ATOM 648 C ARG A 45 4.750 -16.535 -0.184 1.00 0.00 C ATOM 649 O ARG A 45 5.894 -16.981 -0.277 1.00 0.00 O ATOM 650 CB ARG A 45 5.742 -14.275 0.232 1.00 0.00 C ATOM 651 CG ARG A 45 5.713 -13.400 -1.011 1.00 0.00 C ATOM 652 CD ARG A 45 4.791 -12.206 -0.828 1.00 0.00 C ATOM 653 NE ARG A 45 5.104 -11.453 0.382 1.00 0.00 N ATOM 654 CZ ARG A 45 4.261 -10.606 0.969 1.00 0.00 C ATOM 655 NH1 ARG A 45 3.053 -10.400 0.458 1.00 0.00 N ATOM 656 NH2 ARG A 45 4.626 -9.960 2.068 1.00 0.00 N ATOM 0 H ARG A 45 4.458 -16.071 2.278 1.00 0.00 H new ATOM 0 HA ARG A 45 3.669 -14.692 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.849 -13.639 1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.622 -14.917 0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.721 -13.052 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.381 -13.990 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.872 -11.550 -1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.758 -12.550 -0.784 1.00 0.00 H new ATOM 0 HE ARG A 45 6.024 -11.583 0.803 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.767 -10.892 -0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.411 -9.750 0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.553 -10.112 2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.979 -9.311 2.517 1.00 0.00 H new ATOM 670 N THR A 46 3.676 -17.215 -0.571 1.00 0.00 N ATOM 671 CA THR A 46 3.783 -18.552 -1.142 1.00 0.00 C ATOM 672 C THR A 46 2.714 -18.777 -2.207 1.00 0.00 C ATOM 673 O THR A 46 1.514 -18.714 -1.862 1.00 0.00 O ATOM 674 CB THR A 46 3.654 -19.610 -0.044 1.00 0.00 C ATOM 675 OG1 THR A 46 4.022 -19.073 1.214 1.00 0.00 O ATOM 676 CG2 THR A 46 4.507 -20.836 -0.289 1.00 0.00 C ATOM 677 OXT THR A 46 3.084 -19.014 -3.376 1.00 0.00 O ATOM 0 H THR A 46 2.722 -16.862 -0.500 1.00 0.00 H new ATOM 0 HA THR A 46 4.763 -18.641 -1.611 1.00 0.00 H new ATOM 0 HB THR A 46 2.606 -19.911 -0.054 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.932 -19.764 1.904 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.368 -21.545 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.212 -21.302 -1.229 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.556 -20.545 -0.341 1.00 0.00 H new TER 685 THR A 46