USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 23 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= -0.0509 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 1 (180deg=0.0995) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.498 F(o=-1.3,f=-0.5) USER MOD Single : A 7 SER OG : rot 180:sc= -0.227 USER MOD Single : A 11 GLN : amide:sc= -0.373 K(o=-0.37,f=-1.3) USER MOD Single : A 12 GLN : amide:sc= -6.64! C(o=-6.6!,f=-18!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.66 K(o=-1.7,f=-6.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0303 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.0845 X(o=-0.084,f=-0.084) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.830 -4.268 2.937 1.00 0.00 N ATOM 2 CA CYS A 1 -11.503 -3.598 3.017 1.00 0.00 C ATOM 3 C CYS A 1 -11.032 -3.158 1.631 1.00 0.00 C ATOM 4 O CYS A 1 -11.836 -3.024 0.707 1.00 0.00 O ATOM 5 CB CYS A 1 -10.475 -4.559 3.643 1.00 0.00 C ATOM 6 SG CYS A 1 -11.161 -6.103 4.336 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.903 -4.985 3.687 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.583 -3.562 3.059 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.932 -4.726 2.009 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.598 -2.710 3.643 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.737 -4.819 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.945 -4.030 4.435 1.00 0.00 H new ATOM 11 N VAL A 2 -9.728 -2.939 1.492 1.00 0.00 N ATOM 12 CA VAL A 2 -9.156 -2.519 0.218 1.00 0.00 C ATOM 13 C VAL A 2 -8.677 -3.719 -0.579 1.00 0.00 C ATOM 14 O VAL A 2 -8.481 -4.804 -0.031 1.00 0.00 O ATOM 15 CB VAL A 2 -7.979 -1.541 0.416 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.606 -0.878 -0.901 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.319 -0.494 1.468 1.00 0.00 C ATOM 0 H VAL A 2 -9.048 -3.045 2.245 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.946 -2.007 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.119 -2.110 0.768 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.774 -0.192 -0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.313 -1.641 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.463 -0.325 -1.286 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.475 0.185 1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.195 0.070 1.150 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.530 -0.987 2.417 1.00 0.00 H new ATOM 27 N ARG A 3 -8.502 -3.522 -1.878 1.00 0.00 N ATOM 28 CA ARG A 3 -8.061 -4.597 -2.746 1.00 0.00 C ATOM 29 C ARG A 3 -6.553 -4.806 -2.640 1.00 0.00 C ATOM 30 O ARG A 3 -5.907 -4.278 -1.735 1.00 0.00 O ATOM 31 CB ARG A 3 -8.449 -4.305 -4.199 1.00 0.00 C ATOM 32 CG ARG A 3 -9.832 -3.690 -4.349 1.00 0.00 C ATOM 33 CD ARG A 3 -10.586 -4.289 -5.524 1.00 0.00 C ATOM 34 NE ARG A 3 -11.968 -3.817 -5.586 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.756 -3.966 -6.647 1.00 0.00 C ATOM 36 NH1 ARG A 3 -12.303 -4.568 -7.739 1.00 0.00 N ATOM 37 NH2 ARG A 3 -14.001 -3.511 -6.616 1.00 0.00 N ATOM 0 H ARG A 3 -8.659 -2.631 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.557 -5.512 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.712 -3.631 -4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.409 -5.233 -4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.402 -3.846 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.739 -2.613 -4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.074 -4.034 -6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.577 -5.376 -5.444 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.351 -3.345 -4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.346 -4.919 -7.768 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.912 -4.679 -8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.354 -3.047 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.606 -3.625 -7.429 1.00 0.00 H new ATOM 51 N LEU A 4 -6.000 -5.580 -3.567 1.00 0.00 N ATOM 52 CA LEU A 4 -4.576 -5.864 -3.580 1.00 0.00 C ATOM 53 C LEU A 4 -3.771 -4.621 -3.938 1.00 0.00 C ATOM 54 O LEU A 4 -2.614 -4.482 -3.541 1.00 0.00 O ATOM 55 CB LEU A 4 -4.284 -6.978 -4.580 1.00 0.00 C ATOM 56 CG LEU A 4 -2.912 -7.622 -4.430 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.998 -8.879 -3.577 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.313 -7.936 -5.792 1.00 0.00 C ATOM 0 H LEU A 4 -6.523 -6.023 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.280 -6.183 -2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.046 -7.750 -4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.373 -6.575 -5.589 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.256 -6.912 -3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.007 -9.323 -3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.376 -8.622 -2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.672 -9.594 -4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.333 -8.395 -5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.968 -8.624 -6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.208 -7.014 -6.365 1.00 0.00 H new ATOM 70 N HIS A 5 -4.391 -3.716 -4.685 1.00 0.00 N ATOM 71 CA HIS A 5 -3.742 -2.485 -5.091 1.00 0.00 C ATOM 72 C HIS A 5 -4.770 -1.404 -5.403 1.00 0.00 C ATOM 73 O HIS A 5 -4.979 -1.044 -6.561 1.00 0.00 O ATOM 74 CB HIS A 5 -2.833 -2.720 -6.304 1.00 0.00 C ATOM 75 CG HIS A 5 -3.256 -3.865 -7.171 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.489 -4.301 -7.525 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -2.362 -4.717 -7.782 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -4.315 -5.395 -8.335 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -3.024 -5.626 -8.476 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.349 -3.817 -5.022 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.126 -2.144 -4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.807 -1.812 -6.907 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.817 -2.899 -5.954 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.287 -4.652 -7.706 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.108 -5.974 -8.785 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.608 -6.377 -9.026 1.00 0.00 H new ATOM 88 N GLU A 6 -5.409 -0.890 -4.357 1.00 0.00 N ATOM 89 CA GLU A 6 -6.417 0.152 -4.510 1.00 0.00 C ATOM 90 C GLU A 6 -6.270 1.208 -3.419 1.00 0.00 C ATOM 91 O GLU A 6 -5.630 0.972 -2.394 1.00 0.00 O ATOM 92 CB GLU A 6 -7.821 -0.455 -4.468 1.00 0.00 C ATOM 93 CG GLU A 6 -8.758 0.106 -5.525 1.00 0.00 C ATOM 94 CD GLU A 6 -8.820 -0.761 -6.768 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.895 -1.576 -6.970 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.793 -0.626 -7.538 1.00 0.00 O ATOM 0 H GLU A 6 -5.246 -1.179 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.269 0.631 -5.478 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.745 -1.535 -4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.253 -0.282 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.759 0.203 -5.104 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.430 1.108 -5.801 1.00 0.00 H new ATOM 103 N SER A 7 -6.868 2.373 -3.645 1.00 0.00 N ATOM 104 CA SER A 7 -6.800 3.466 -2.681 1.00 0.00 C ATOM 105 C SER A 7 -7.768 3.233 -1.525 1.00 0.00 C ATOM 106 O SER A 7 -8.857 2.693 -1.714 1.00 0.00 O ATOM 107 CB SER A 7 -7.116 4.797 -3.366 1.00 0.00 C ATOM 108 OG SER A 7 -8.489 4.887 -3.703 1.00 0.00 O ATOM 0 H SER A 7 -7.405 2.585 -4.486 1.00 0.00 H new ATOM 0 HA SER A 7 -5.787 3.502 -2.281 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.846 5.622 -2.706 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.510 4.898 -4.267 1.00 0.00 H new ATOM 0 HG SER A 7 -8.663 5.748 -4.138 1.00 0.00 H new ATOM 114 N CYS A 8 -7.363 3.647 -0.327 1.00 0.00 N ATOM 115 CA CYS A 8 -8.195 3.484 0.861 1.00 0.00 C ATOM 116 C CYS A 8 -8.709 4.831 1.367 1.00 0.00 C ATOM 117 O CYS A 8 -9.698 4.887 2.095 1.00 0.00 O ATOM 118 CB CYS A 8 -7.408 2.777 1.968 1.00 0.00 C ATOM 119 SG CYS A 8 -6.010 3.744 2.624 1.00 0.00 S ATOM 0 H CYS A 8 -6.464 4.097 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.054 2.873 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.087 2.540 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.031 1.830 1.582 1.00 0.00 H new ATOM 124 N LEU A 9 -8.025 5.908 0.970 1.00 0.00 N ATOM 125 CA LEU A 9 -8.384 7.277 1.366 1.00 0.00 C ATOM 126 C LEU A 9 -9.155 7.321 2.685 1.00 0.00 C ATOM 127 O LEU A 9 -10.375 7.161 2.710 1.00 0.00 O ATOM 128 CB LEU A 9 -9.213 7.940 0.263 1.00 0.00 C ATOM 129 CG LEU A 9 -10.350 7.085 -0.298 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.478 7.968 -0.812 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.836 6.177 -1.405 1.00 0.00 C ATOM 0 H LEU A 9 -7.206 5.857 0.364 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.452 7.823 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.635 8.866 0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.547 8.214 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.741 6.461 0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.278 7.343 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.864 8.578 0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.101 8.617 -1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.658 5.575 -1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.419 6.784 -2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.062 5.520 -1.007 1.00 0.00 H new ATOM 143 N GLY A 10 -8.430 7.542 3.777 1.00 0.00 N ATOM 144 CA GLY A 10 -9.058 7.608 5.084 1.00 0.00 C ATOM 145 C GLY A 10 -8.190 7.010 6.175 1.00 0.00 C ATOM 146 O GLY A 10 -8.278 7.407 7.337 1.00 0.00 O ATOM 0 H GLY A 10 -7.419 7.677 3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.276 8.648 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.012 7.081 5.053 1.00 0.00 H new ATOM 150 N GLN A 11 -7.349 6.049 5.798 1.00 0.00 N ATOM 151 CA GLN A 11 -6.455 5.383 6.745 1.00 0.00 C ATOM 152 C GLN A 11 -7.211 4.423 7.666 1.00 0.00 C ATOM 153 O GLN A 11 -6.598 3.677 8.428 1.00 0.00 O ATOM 154 CB GLN A 11 -5.696 6.413 7.583 1.00 0.00 C ATOM 155 CG GLN A 11 -5.210 7.615 6.787 1.00 0.00 C ATOM 156 CD GLN A 11 -5.742 8.927 7.327 1.00 0.00 C ATOM 157 OE1 GLN A 11 -6.624 9.545 6.730 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.208 9.361 8.462 1.00 0.00 N ATOM 0 H GLN A 11 -7.267 5.712 4.839 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.745 4.799 6.159 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.343 6.760 8.388 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.839 5.927 8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.120 7.637 6.799 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.515 7.504 5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.479 8.817 8.924 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.527 10.239 8.873 1.00 0.00 H new ATOM 167 N GLN A 12 -8.542 4.434 7.591 1.00 0.00 N ATOM 168 CA GLN A 12 -9.360 3.551 8.417 1.00 0.00 C ATOM 169 C GLN A 12 -9.725 2.275 7.658 1.00 0.00 C ATOM 170 O GLN A 12 -10.208 1.311 8.248 1.00 0.00 O ATOM 171 CB GLN A 12 -10.638 4.259 8.900 1.00 0.00 C ATOM 172 CG GLN A 12 -11.001 5.513 8.118 1.00 0.00 C ATOM 173 CD GLN A 12 -11.441 5.212 6.699 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.695 4.626 5.916 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.662 5.613 6.362 1.00 0.00 N ATOM 0 H GLN A 12 -9.073 5.043 6.969 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.766 3.282 9.290 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.470 3.557 8.843 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.516 4.524 9.950 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.801 6.041 8.637 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.141 6.182 8.093 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.247 6.096 7.044 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.015 5.438 5.421 1.00 0.00 H new ATOM 184 N VAL A 13 -9.495 2.280 6.346 1.00 0.00 N ATOM 185 CA VAL A 13 -9.804 1.125 5.510 1.00 0.00 C ATOM 186 C VAL A 13 -8.541 0.346 5.148 1.00 0.00 C ATOM 187 O VAL A 13 -7.936 0.585 4.101 1.00 0.00 O ATOM 188 CB VAL A 13 -10.521 1.550 4.214 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.994 0.328 3.437 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.686 2.480 4.526 1.00 0.00 C ATOM 0 H VAL A 13 -9.096 3.071 5.841 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.465 0.483 6.092 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.811 2.094 3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.498 0.649 2.525 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.136 -0.293 3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.687 -0.248 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.179 2.769 3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.399 1.967 5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.315 3.371 5.032 1.00 0.00 H new ATOM 200 N PRO A 14 -8.127 -0.603 6.006 1.00 0.00 N ATOM 201 CA PRO A 14 -6.932 -1.417 5.762 1.00 0.00 C ATOM 202 C PRO A 14 -7.131 -2.405 4.621 1.00 0.00 C ATOM 203 O PRO A 14 -8.260 -2.703 4.234 1.00 0.00 O ATOM 204 CB PRO A 14 -6.732 -2.163 7.082 1.00 0.00 C ATOM 205 CG PRO A 14 -8.089 -2.221 7.693 1.00 0.00 C ATOM 206 CD PRO A 14 -8.789 -0.957 7.275 1.00 0.00 C ATOM 0 HA PRO A 14 -6.078 -0.807 5.468 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.330 -3.162 6.915 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.028 -1.640 7.730 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.634 -3.100 7.349 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.025 -2.290 8.779 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.859 -1.116 7.139 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.676 -0.170 8.020 1.00 0.00 H new ATOM 214 N CYS A 15 -6.028 -2.910 4.081 1.00 0.00 N ATOM 215 CA CYS A 15 -6.083 -3.864 2.981 1.00 0.00 C ATOM 216 C CYS A 15 -6.743 -5.170 3.413 1.00 0.00 C ATOM 217 O CYS A 15 -6.438 -5.713 4.476 1.00 0.00 O ATOM 218 CB CYS A 15 -4.682 -4.151 2.447 1.00 0.00 C ATOM 219 SG CYS A 15 -4.663 -4.927 0.799 1.00 0.00 S ATOM 0 H CYS A 15 -5.084 -2.674 4.388 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.684 -3.416 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.122 -3.217 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.162 -4.802 3.150 1.00 0.00 H new ATOM 224 N CYS A 16 -7.638 -5.674 2.573 1.00 0.00 N ATOM 225 CA CYS A 16 -8.337 -6.923 2.851 1.00 0.00 C ATOM 226 C CYS A 16 -7.410 -8.131 2.686 1.00 0.00 C ATOM 227 O CYS A 16 -7.809 -9.265 2.951 1.00 0.00 O ATOM 228 CB CYS A 16 -9.545 -7.068 1.925 1.00 0.00 C ATOM 229 SG CYS A 16 -11.122 -7.408 2.779 1.00 0.00 S ATOM 0 H CYS A 16 -7.898 -5.235 1.690 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.675 -6.892 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.652 -6.152 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.349 -7.874 1.218 1.00 0.00 H new ATOM 234 N ASP A 17 -6.179 -7.890 2.234 1.00 0.00 N ATOM 235 CA ASP A 17 -5.220 -8.973 2.026 1.00 0.00 C ATOM 236 C ASP A 17 -4.333 -9.187 3.255 1.00 0.00 C ATOM 237 O ASP A 17 -3.874 -8.228 3.881 1.00 0.00 O ATOM 238 CB ASP A 17 -4.351 -8.677 0.803 1.00 0.00 C ATOM 239 CG ASP A 17 -4.094 -9.913 -0.037 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.030 -10.370 -0.725 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.953 -10.425 -0.005 1.00 0.00 O ATOM 0 H ASP A 17 -5.825 -6.961 2.006 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.787 -9.889 1.858 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.838 -7.919 0.190 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.399 -8.259 1.130 1.00 0.00 H new ATOM 246 N PRO A 18 -4.066 -10.458 3.610 1.00 0.00 N ATOM 247 CA PRO A 18 -3.220 -10.795 4.758 1.00 0.00 C ATOM 248 C PRO A 18 -1.853 -10.131 4.665 1.00 0.00 C ATOM 249 O PRO A 18 -1.237 -10.105 3.600 1.00 0.00 O ATOM 250 CB PRO A 18 -3.086 -12.324 4.687 1.00 0.00 C ATOM 251 CG PRO A 18 -3.542 -12.701 3.317 1.00 0.00 C ATOM 252 CD PRO A 18 -4.550 -11.662 2.918 1.00 0.00 C ATOM 0 HA PRO A 18 -3.650 -10.448 5.698 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.056 -12.636 4.857 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.696 -12.807 5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.705 -12.722 2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.985 -13.697 3.313 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.582 -11.523 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.557 -11.933 3.234 1.00 0.00 H new ATOM 260 N CYS A 19 -1.390 -9.583 5.782 1.00 0.00 N ATOM 261 CA CYS A 19 -0.098 -8.907 5.821 1.00 0.00 C ATOM 262 C CYS A 19 -0.102 -7.666 4.923 1.00 0.00 C ATOM 263 O CYS A 19 0.950 -7.094 4.640 1.00 0.00 O ATOM 264 CB CYS A 19 1.021 -9.863 5.392 1.00 0.00 C ATOM 265 SG CYS A 19 2.699 -9.160 5.517 1.00 0.00 S ATOM 0 H CYS A 19 -1.889 -9.593 6.672 1.00 0.00 H new ATOM 0 HA CYS A 19 0.084 -8.589 6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.970 -10.762 6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.845 -10.171 4.361 1.00 0.00 H new ATOM 270 N ALA A 20 -1.287 -7.249 4.477 1.00 0.00 N ATOM 271 CA ALA A 20 -1.402 -6.078 3.620 1.00 0.00 C ATOM 272 C ALA A 20 -2.033 -4.908 4.369 1.00 0.00 C ATOM 273 O ALA A 20 -3.058 -5.063 5.034 1.00 0.00 O ATOM 274 CB ALA A 20 -2.211 -6.410 2.375 1.00 0.00 C ATOM 0 H ALA A 20 -2.173 -7.704 4.695 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.398 -5.781 3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.288 -5.524 1.744 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.716 -7.208 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.209 -6.736 2.666 1.00 0.00 H new ATOM 280 N THR A 21 -1.414 -3.739 4.254 1.00 0.00 N ATOM 281 CA THR A 21 -1.910 -2.539 4.914 1.00 0.00 C ATOM 282 C THR A 21 -1.806 -1.337 3.982 1.00 0.00 C ATOM 283 O THR A 21 -0.863 -1.230 3.200 1.00 0.00 O ATOM 284 CB THR A 21 -1.125 -2.274 6.200 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.665 -1.167 6.898 1.00 0.00 O ATOM 286 CG2 THR A 21 0.342 -1.995 5.958 1.00 0.00 C ATOM 0 H THR A 21 -0.565 -3.597 3.708 1.00 0.00 H new ATOM 0 HA THR A 21 -2.958 -2.696 5.168 1.00 0.00 H new ATOM 0 HB THR A 21 -1.212 -3.189 6.786 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.150 -1.015 7.718 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.840 -1.816 6.911 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.799 -2.853 5.465 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.445 -1.115 5.323 1.00 0.00 H new ATOM 294 N CYS A 22 -2.780 -0.437 4.063 1.00 0.00 N ATOM 295 CA CYS A 22 -2.788 0.751 3.217 1.00 0.00 C ATOM 296 C CYS A 22 -1.708 1.739 3.647 1.00 0.00 C ATOM 297 O CYS A 22 -1.389 1.853 4.830 1.00 0.00 O ATOM 298 CB CYS A 22 -4.155 1.426 3.257 1.00 0.00 C ATOM 299 SG CYS A 22 -4.377 2.719 1.991 1.00 0.00 S ATOM 0 H CYS A 22 -3.571 -0.507 4.703 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.578 0.434 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.928 0.668 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.303 1.867 4.243 1.00 0.00 H new ATOM 304 N TYR A 23 -1.155 2.457 2.674 1.00 0.00 N ATOM 305 CA TYR A 23 -0.115 3.442 2.948 1.00 0.00 C ATOM 306 C TYR A 23 -0.063 4.494 1.843 1.00 0.00 C ATOM 307 O TYR A 23 -0.447 4.229 0.700 1.00 0.00 O ATOM 308 CB TYR A 23 1.248 2.754 3.106 1.00 0.00 C ATOM 309 CG TYR A 23 1.966 2.477 1.801 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.264 2.101 0.662 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.347 2.592 1.712 1.00 0.00 C ATOM 312 CE1 TYR A 23 1.919 1.848 -0.528 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.009 2.340 0.525 1.00 0.00 C ATOM 314 CZ TYR A 23 3.291 1.968 -0.591 1.00 0.00 C ATOM 315 OH TYR A 23 3.947 1.715 -1.774 1.00 0.00 O ATOM 0 H TYR A 23 -1.410 2.375 1.690 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.357 3.945 3.884 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.886 3.378 3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.106 1.812 3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.189 2.005 0.708 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.913 2.883 2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.359 1.558 -1.405 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.084 2.434 0.472 1.00 0.00 H new ATOM 0 HH TYR A 23 4.910 1.846 -1.649 1.00 0.00 H new ATOM 325 N CYS A 24 0.411 5.687 2.193 1.00 0.00 N ATOM 326 CA CYS A 24 0.513 6.785 1.239 1.00 0.00 C ATOM 327 C CYS A 24 1.935 6.924 0.708 1.00 0.00 C ATOM 328 O CYS A 24 2.886 7.052 1.478 1.00 0.00 O ATOM 329 CB CYS A 24 0.072 8.095 1.893 1.00 0.00 C ATOM 330 SG CYS A 24 -1.543 8.000 2.735 1.00 0.00 S ATOM 0 H CYS A 24 0.731 5.917 3.134 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.145 6.562 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.829 8.401 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.027 8.872 1.130 1.00 0.00 H new ATOM 335 N ARG A 25 2.072 6.903 -0.616 1.00 0.00 N ATOM 336 CA ARG A 25 3.379 7.034 -1.249 1.00 0.00 C ATOM 337 C ARG A 25 3.898 8.467 -1.169 1.00 0.00 C ATOM 338 O ARG A 25 5.050 8.741 -1.503 1.00 0.00 O ATOM 339 CB ARG A 25 3.316 6.579 -2.703 1.00 0.00 C ATOM 340 CG ARG A 25 4.301 5.469 -3.037 1.00 0.00 C ATOM 341 CD ARG A 25 5.585 6.021 -3.638 1.00 0.00 C ATOM 342 NE ARG A 25 5.859 5.455 -4.958 1.00 0.00 N ATOM 343 CZ ARG A 25 5.348 5.928 -6.093 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.524 6.969 -6.076 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.658 5.355 -7.248 1.00 0.00 N ATOM 0 H ARG A 25 1.295 6.797 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 25 4.074 6.394 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.305 6.235 -2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.511 7.433 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.534 4.905 -2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.841 4.772 -3.738 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.511 7.106 -3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.420 5.806 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 25 6.480 4.648 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.279 7.411 -5.190 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.136 7.327 -6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.287 4.553 -7.267 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.267 5.717 -8.118 1.00 0.00 H new ATOM 359 N PHE A 26 3.041 9.375 -0.721 1.00 0.00 N ATOM 360 CA PHE A 26 3.406 10.776 -0.591 1.00 0.00 C ATOM 361 C PHE A 26 2.733 11.377 0.641 1.00 0.00 C ATOM 362 O PHE A 26 2.390 10.656 1.578 1.00 0.00 O ATOM 363 CB PHE A 26 3.005 11.542 -1.856 1.00 0.00 C ATOM 364 CG PHE A 26 4.108 12.396 -2.419 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.929 13.133 -1.581 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.322 12.461 -3.786 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.944 13.918 -2.095 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.335 13.243 -4.306 1.00 0.00 C ATOM 369 CZ PHE A 26 6.147 13.973 -3.460 1.00 0.00 C ATOM 0 H PHE A 26 2.084 9.163 -0.441 1.00 0.00 H new ATOM 0 HA PHE A 26 4.486 10.856 -0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.685 10.829 -2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.146 12.175 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.774 13.094 -0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.690 11.894 -4.453 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.577 14.487 -1.430 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.492 13.284 -5.374 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.939 14.585 -3.865 1.00 0.00 H new ATOM 379 N PHE A 27 2.541 12.691 0.638 1.00 0.00 N ATOM 380 CA PHE A 27 1.907 13.368 1.746 1.00 0.00 C ATOM 381 C PHE A 27 0.539 12.758 2.032 1.00 0.00 C ATOM 382 O PHE A 27 0.350 12.070 3.034 1.00 0.00 O ATOM 383 CB PHE A 27 1.768 14.863 1.438 1.00 0.00 C ATOM 384 CG PHE A 27 2.322 15.293 0.107 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.539 15.237 -1.036 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.625 15.754 -0.002 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.045 15.630 -2.260 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.136 16.148 -1.223 1.00 0.00 C ATOM 389 CZ PHE A 27 3.346 16.087 -2.353 1.00 0.00 C ATOM 0 H PHE A 27 2.820 13.305 -0.127 1.00 0.00 H new ATOM 0 HA PHE A 27 2.530 13.247 2.632 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.712 15.130 1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.270 15.428 2.223 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.521 14.882 -0.969 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.248 15.806 0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.425 15.580 -3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.153 16.504 -1.294 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.744 16.396 -3.308 1.00 0.00 H new ATOM 399 N ASN A 28 -0.410 13.010 1.137 1.00 0.00 N ATOM 400 CA ASN A 28 -1.760 12.481 1.283 1.00 0.00 C ATOM 401 C ASN A 28 -2.450 12.382 -0.074 1.00 0.00 C ATOM 402 O ASN A 28 -3.325 13.186 -0.392 1.00 0.00 O ATOM 403 CB ASN A 28 -2.578 13.366 2.224 1.00 0.00 C ATOM 404 CG ASN A 28 -2.531 14.828 1.828 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.464 15.442 1.803 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.691 15.395 1.515 1.00 0.00 N ATOM 0 H ASN A 28 -0.268 13.578 0.302 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.691 11.481 1.710 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.614 13.027 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.202 13.256 3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.721 16.377 1.240 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.552 14.848 1.549 1.00 0.00 H new ATOM 413 N ALA A 29 -2.049 11.399 -0.876 1.00 0.00 N ATOM 414 CA ALA A 29 -2.636 11.218 -2.199 1.00 0.00 C ATOM 415 C ALA A 29 -2.559 9.765 -2.656 1.00 0.00 C ATOM 416 O ALA A 29 -3.581 9.139 -2.939 1.00 0.00 O ATOM 417 CB ALA A 29 -1.949 12.125 -3.207 1.00 0.00 C ATOM 0 H ALA A 29 -1.326 10.721 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.690 11.488 -2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.396 11.980 -4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.070 13.165 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.888 11.881 -3.252 1.00 0.00 H new ATOM 423 N PHE A 30 -1.344 9.234 -2.732 1.00 0.00 N ATOM 424 CA PHE A 30 -1.139 7.858 -3.164 1.00 0.00 C ATOM 425 C PHE A 30 -1.304 6.887 -1.996 1.00 0.00 C ATOM 426 O PHE A 30 -0.391 6.125 -1.677 1.00 0.00 O ATOM 427 CB PHE A 30 0.250 7.700 -3.784 1.00 0.00 C ATOM 428 CG PHE A 30 0.301 8.070 -5.240 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.481 7.399 -6.167 1.00 0.00 C ATOM 430 CD2 PHE A 30 1.130 9.089 -5.680 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.438 7.739 -7.506 1.00 0.00 C ATOM 432 CE2 PHE A 30 1.178 9.433 -7.019 1.00 0.00 C ATOM 433 CZ PHE A 30 0.393 8.757 -7.932 1.00 0.00 C ATOM 0 H PHE A 30 -0.487 9.736 -2.500 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.894 7.623 -3.914 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.958 8.321 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.576 6.666 -3.668 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.131 6.601 -5.839 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.746 9.621 -4.970 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.053 7.209 -8.218 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.828 10.229 -7.350 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.429 9.024 -8.978 1.00 0.00 H new ATOM 443 N CYS A 31 -2.474 6.921 -1.368 1.00 0.00 N ATOM 444 CA CYS A 31 -2.762 6.046 -0.236 1.00 0.00 C ATOM 445 C CYS A 31 -3.525 4.804 -0.687 1.00 0.00 C ATOM 446 O CYS A 31 -4.742 4.847 -0.877 1.00 0.00 O ATOM 447 CB CYS A 31 -3.570 6.797 0.824 1.00 0.00 C ATOM 448 SG CYS A 31 -2.880 8.424 1.268 1.00 0.00 S ATOM 0 H CYS A 31 -3.239 7.545 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.813 5.730 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.589 6.933 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.631 6.182 1.722 1.00 0.00 H new ATOM 453 N TYR A 32 -2.804 3.698 -0.853 1.00 0.00 N ATOM 454 CA TYR A 32 -3.423 2.448 -1.282 1.00 0.00 C ATOM 455 C TYR A 32 -2.858 1.255 -0.517 1.00 0.00 C ATOM 456 O TYR A 32 -1.943 1.399 0.293 1.00 0.00 O ATOM 457 CB TYR A 32 -3.234 2.242 -2.787 1.00 0.00 C ATOM 458 CG TYR A 32 -1.831 2.529 -3.274 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.850 1.548 -3.241 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.492 3.780 -3.774 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.432 1.804 -3.691 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.212 4.044 -4.226 1.00 0.00 C ATOM 463 CZ TYR A 32 0.744 3.053 -4.182 1.00 0.00 C ATOM 464 OH TYR A 32 2.019 3.312 -4.632 1.00 0.00 O ATOM 0 H TYR A 32 -1.797 3.642 -0.698 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.489 2.518 -1.064 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.492 1.213 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.932 2.885 -3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.092 0.568 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.240 4.558 -3.810 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.184 1.030 -3.658 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.037 5.022 -4.611 1.00 0.00 H new ATOM 0 HH TYR A 32 2.073 4.239 -4.946 1.00 0.00 H new ATOM 474 N CYS A 33 -3.418 0.077 -0.777 1.00 0.00 N ATOM 475 CA CYS A 33 -2.983 -1.148 -0.114 1.00 0.00 C ATOM 476 C CYS A 33 -1.509 -1.438 -0.389 1.00 0.00 C ATOM 477 O CYS A 33 -1.006 -1.191 -1.485 1.00 0.00 O ATOM 478 CB CYS A 33 -3.847 -2.332 -0.569 1.00 0.00 C ATOM 479 SG CYS A 33 -3.155 -3.976 -0.170 1.00 0.00 S ATOM 0 H CYS A 33 -4.177 -0.055 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.103 -1.007 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.831 -2.245 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.993 -2.265 -1.647 1.00 0.00 H new ATOM 484 N ARG A 34 -0.832 -1.976 0.621 1.00 0.00 N ATOM 485 CA ARG A 34 0.578 -2.323 0.512 1.00 0.00 C ATOM 486 C ARG A 34 0.839 -3.666 1.192 1.00 0.00 C ATOM 487 O ARG A 34 0.609 -3.818 2.389 1.00 0.00 O ATOM 488 CB ARG A 34 1.442 -1.224 1.140 1.00 0.00 C ATOM 489 CG ARG A 34 2.906 -1.605 1.316 1.00 0.00 C ATOM 490 CD ARG A 34 3.319 -1.567 2.779 1.00 0.00 C ATOM 491 NE ARG A 34 4.748 -1.312 2.942 1.00 0.00 N ATOM 492 CZ ARG A 34 5.307 -0.926 4.088 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.558 -0.746 5.171 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.614 -0.721 4.153 1.00 0.00 N ATOM 0 H ARG A 34 -1.243 -2.182 1.531 1.00 0.00 H new ATOM 0 HA ARG A 34 0.843 -2.410 -0.542 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.383 -0.331 0.518 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.027 -0.963 2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.074 -2.605 0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.532 -0.922 0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.752 -0.792 3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.065 -2.516 3.251 1.00 0.00 H new ATOM 0 HE ARG A 34 5.353 -1.437 2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.551 -0.903 5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.990 -0.450 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.194 -0.859 3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.041 -0.425 5.031 1.00 0.00 H new ATOM 508 N LYS A 35 1.308 -4.639 0.416 1.00 0.00 N ATOM 509 CA LYS A 35 1.585 -5.973 0.948 1.00 0.00 C ATOM 510 C LYS A 35 2.972 -6.057 1.583 1.00 0.00 C ATOM 511 O LYS A 35 3.606 -7.112 1.560 1.00 0.00 O ATOM 512 CB LYS A 35 1.454 -7.031 -0.155 1.00 0.00 C ATOM 513 CG LYS A 35 2.027 -6.605 -1.501 1.00 0.00 C ATOM 514 CD LYS A 35 3.442 -6.064 -1.366 1.00 0.00 C ATOM 515 CE LYS A 35 4.013 -5.652 -2.715 1.00 0.00 C ATOM 516 NZ LYS A 35 3.640 -4.256 -3.073 1.00 0.00 N ATOM 0 H LYS A 35 1.504 -4.531 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 35 0.847 -6.168 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.957 -7.942 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.400 -7.277 -0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.027 -7.456 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.387 -5.842 -1.944 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.442 -5.207 -0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.081 -6.823 -0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.099 -5.743 -2.693 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.652 -6.333 -3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.048 -4.014 -3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.604 -4.174 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.007 -3.603 -2.351 1.00 0.00 H new ATOM 530 N LEU A 36 3.437 -4.951 2.158 1.00 0.00 N ATOM 531 CA LEU A 36 4.741 -4.912 2.803 1.00 0.00 C ATOM 532 C LEU A 36 5.845 -5.349 1.853 1.00 0.00 C ATOM 533 O LEU A 36 5.978 -6.530 1.532 1.00 0.00 O ATOM 534 CB LEU A 36 4.738 -5.784 4.056 1.00 0.00 C ATOM 535 CG LEU A 36 4.372 -5.035 5.336 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.045 -5.531 5.889 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.474 -5.178 6.376 1.00 0.00 C ATOM 0 H LEU A 36 2.926 -4.069 2.189 1.00 0.00 H new ATOM 0 HA LEU A 36 4.941 -3.880 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.034 -6.604 3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.725 -6.229 4.178 1.00 0.00 H new ATOM 0 HG LEU A 36 4.266 -3.978 5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.804 -4.984 6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.260 -5.370 5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.119 -6.595 6.113 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.194 -4.637 7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.616 -6.232 6.613 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.403 -4.767 5.981 1.00 0.00 H new ATOM 549 N GLY A 37 6.638 -4.384 1.416 1.00 0.00 N ATOM 550 CA GLY A 37 7.731 -4.675 0.508 1.00 0.00 C ATOM 551 C GLY A 37 8.926 -5.288 1.215 1.00 0.00 C ATOM 552 O GLY A 37 10.036 -4.762 1.139 1.00 0.00 O ATOM 0 H GLY A 37 6.545 -3.401 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.383 -5.357 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.040 -3.756 0.010 1.00 0.00 H new ATOM 556 N THR A 38 8.699 -6.404 1.901 1.00 0.00 N ATOM 557 CA THR A 38 9.763 -7.088 2.623 1.00 0.00 C ATOM 558 C THR A 38 10.439 -8.124 1.730 1.00 0.00 C ATOM 559 O THR A 38 10.207 -9.325 1.868 1.00 0.00 O ATOM 560 CB THR A 38 9.208 -7.759 3.882 1.00 0.00 C ATOM 561 OG1 THR A 38 7.801 -7.899 3.800 1.00 0.00 O ATOM 562 CG2 THR A 38 9.519 -6.995 5.152 1.00 0.00 C ATOM 0 H THR A 38 7.786 -6.853 1.971 1.00 0.00 H new ATOM 0 HA THR A 38 10.506 -6.347 2.919 1.00 0.00 H new ATOM 0 HB THR A 38 9.698 -8.731 3.930 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.467 -8.331 4.614 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.098 -7.524 6.007 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.599 -6.913 5.272 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.084 -5.997 5.092 1.00 0.00 H new ATOM 570 N ALA A 39 11.273 -7.648 0.812 1.00 0.00 N ATOM 571 CA ALA A 39 11.982 -8.531 -0.108 1.00 0.00 C ATOM 572 C ALA A 39 12.904 -9.491 0.639 1.00 0.00 C ATOM 573 O ALA A 39 13.340 -10.501 0.086 1.00 0.00 O ATOM 574 CB ALA A 39 12.774 -7.712 -1.116 1.00 0.00 C ATOM 0 H ALA A 39 11.475 -6.656 0.685 1.00 0.00 H new ATOM 0 HA ALA A 39 11.241 -9.128 -0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.299 -8.382 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.094 -7.077 -1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.498 -7.089 -0.590 1.00 0.00 H new ATOM 580 N MET A 40 13.195 -9.172 1.895 1.00 0.00 N ATOM 581 CA MET A 40 14.061 -10.009 2.714 1.00 0.00 C ATOM 582 C MET A 40 13.267 -11.143 3.361 1.00 0.00 C ATOM 583 O MET A 40 13.699 -12.296 3.354 1.00 0.00 O ATOM 584 CB MET A 40 14.745 -9.168 3.794 1.00 0.00 C ATOM 585 CG MET A 40 16.207 -9.525 4.008 1.00 0.00 C ATOM 586 SD MET A 40 16.912 -8.723 5.461 1.00 0.00 S ATOM 587 CE MET A 40 17.518 -7.197 4.743 1.00 0.00 C ATOM 0 H MET A 40 12.843 -8.339 2.368 1.00 0.00 H new ATOM 0 HA MET A 40 14.822 -10.445 2.067 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.673 -8.115 3.523 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.208 -9.292 4.734 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.302 -10.606 4.113 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.780 -9.239 3.126 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.984 -6.589 5.519 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.253 -7.425 3.971 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.687 -6.647 4.302 1.00 0.00 H new ATOM 597 N ASN A 41 12.107 -10.807 3.915 1.00 0.00 N ATOM 598 CA ASN A 41 11.254 -11.797 4.563 1.00 0.00 C ATOM 599 C ASN A 41 9.782 -11.403 4.464 1.00 0.00 C ATOM 600 O ASN A 41 9.191 -10.930 5.434 1.00 0.00 O ATOM 601 CB ASN A 41 11.654 -11.960 6.031 1.00 0.00 C ATOM 602 CG ASN A 41 12.853 -12.872 6.205 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.772 -14.077 5.963 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.975 -12.301 6.630 1.00 0.00 N ATOM 0 H ASN A 41 11.736 -9.857 3.928 1.00 0.00 H new ATOM 0 HA ASN A 41 11.389 -12.748 4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.881 -10.981 6.454 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.811 -12.362 6.592 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.814 -12.865 6.768 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.998 -11.299 6.818 1.00 0.00 H new ATOM 611 N PRO A 42 9.167 -11.596 3.283 1.00 0.00 N ATOM 612 CA PRO A 42 7.759 -11.261 3.062 1.00 0.00 C ATOM 613 C PRO A 42 6.814 -12.315 3.633 1.00 0.00 C ATOM 614 O PRO A 42 7.236 -13.422 3.968 1.00 0.00 O ATOM 615 CB PRO A 42 7.655 -11.217 1.539 1.00 0.00 C ATOM 616 CG PRO A 42 8.674 -12.195 1.066 1.00 0.00 C ATOM 617 CD PRO A 42 9.797 -12.157 2.071 1.00 0.00 C ATOM 0 HA PRO A 42 7.473 -10.332 3.555 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.655 -11.491 1.202 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.858 -10.217 1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.249 -13.196 0.996 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.033 -11.931 0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.203 -13.152 2.255 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.623 -11.535 1.725 1.00 0.00 H new ATOM 625 N CYS A 43 5.535 -11.968 3.741 1.00 0.00 N ATOM 626 CA CYS A 43 4.536 -12.863 4.261 1.00 0.00 C ATOM 627 C CYS A 43 4.055 -13.820 3.182 1.00 0.00 C ATOM 628 O CYS A 43 4.825 -14.623 2.653 1.00 0.00 O ATOM 629 CB CYS A 43 3.380 -12.033 4.799 1.00 0.00 C ATOM 630 SG CYS A 43 3.869 -10.749 5.995 1.00 0.00 S ATOM 0 H CYS A 43 5.173 -11.055 3.467 1.00 0.00 H new ATOM 0 HA CYS A 43 4.963 -13.465 5.063 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.870 -11.557 3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.660 -12.700 5.274 1.00 0.00 H new ATOM 635 N SER A 44 2.780 -13.727 2.873 1.00 0.00 N ATOM 636 CA SER A 44 2.170 -14.575 1.867 1.00 0.00 C ATOM 637 C SER A 44 2.424 -14.033 0.463 1.00 0.00 C ATOM 638 O SER A 44 2.063 -12.898 0.151 1.00 0.00 O ATOM 639 CB SER A 44 0.665 -14.700 2.116 1.00 0.00 C ATOM 640 OG SER A 44 0.211 -16.014 1.851 1.00 0.00 O ATOM 0 H SER A 44 2.138 -13.065 3.309 1.00 0.00 H new ATOM 0 HA SER A 44 2.626 -15.562 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.441 -14.436 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.129 -13.992 1.484 1.00 0.00 H new ATOM 0 HG SER A 44 -0.753 -16.067 2.019 1.00 0.00 H new