USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 GLY N :NH3+ -127:sc= 0.071 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.087 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.139 K(o=-0.14,f=-8.8!) USER MOD Single : A 22 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-2.6!) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= -0.277 (180deg=-1.08) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0499 (180deg=-0.316) USER MOD Single : A 32 TYR OH : rot 15:sc= 0.18 USER MOD Single : A 36 GLN : amide:sc= -0.0615 K(o=-0.062,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.671 -2.390 -8.029 1.00 0.00 N ATOM 2 CA GLY A 1 12.868 -1.752 -6.958 1.00 0.00 C ATOM 3 C GLY A 1 13.558 -1.823 -5.613 1.00 0.00 C ATOM 4 O GLY A 1 14.774 -2.003 -5.544 1.00 0.00 O ATOM 0 H1 GLY A 1 13.791 -1.722 -8.817 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.604 -2.654 -7.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.181 -3.242 -8.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.683 -0.709 -7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.896 -2.241 -6.893 1.00 0.00 H new ATOM 10 N THR A 2 12.786 -1.683 -4.547 1.00 0.00 N ATOM 11 CA THR A 2 13.325 -1.749 -3.199 1.00 0.00 C ATOM 12 C THR A 2 13.035 -3.126 -2.589 1.00 0.00 C ATOM 13 O THR A 2 12.413 -3.973 -3.232 1.00 0.00 O ATOM 14 CB THR A 2 12.742 -0.614 -2.317 1.00 0.00 C ATOM 15 OG1 THR A 2 13.304 -0.654 -0.997 1.00 0.00 O ATOM 16 CG2 THR A 2 11.224 -0.699 -2.231 1.00 0.00 C ATOM 0 H THR A 2 11.780 -1.522 -4.590 1.00 0.00 H new ATOM 0 HA THR A 2 14.405 -1.610 -3.244 1.00 0.00 H new ATOM 0 HB THR A 2 13.008 0.332 -2.790 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.924 0.071 -0.458 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.849 0.111 -1.605 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.798 -0.613 -3.230 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.937 -1.656 -1.795 1.00 0.00 H new ATOM 24 N TYR A 3 13.487 -3.348 -1.355 1.00 0.00 N ATOM 25 CA TYR A 3 13.308 -4.638 -0.679 1.00 0.00 C ATOM 26 C TYR A 3 11.865 -4.833 -0.202 1.00 0.00 C ATOM 27 O TYR A 3 11.557 -5.764 0.547 1.00 0.00 O ATOM 28 CB TYR A 3 14.285 -4.768 0.495 1.00 0.00 C ATOM 29 CG TYR A 3 14.309 -3.568 1.426 1.00 0.00 C ATOM 30 CD1 TYR A 3 13.421 -3.467 2.491 1.00 0.00 C ATOM 31 CD2 TYR A 3 15.226 -2.538 1.241 1.00 0.00 C ATOM 32 CE1 TYR A 3 13.445 -2.378 3.340 1.00 0.00 C ATOM 33 CE2 TYR A 3 15.254 -1.447 2.087 1.00 0.00 C ATOM 34 CZ TYR A 3 14.362 -1.371 3.134 1.00 0.00 C ATOM 35 OH TYR A 3 14.388 -0.284 3.976 1.00 0.00 O ATOM 0 H TYR A 3 13.982 -2.650 -0.799 1.00 0.00 H new ATOM 0 HA TYR A 3 13.523 -5.423 -1.404 1.00 0.00 H new ATOM 0 HB2 TYR A 3 14.025 -5.655 1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 3 15.289 -4.927 0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 3 12.700 -4.254 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.928 -2.593 0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.748 -2.316 4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 3 15.972 -0.656 1.928 1.00 0.00 H new ATOM 0 HH TYR A 3 15.094 0.333 3.692 1.00 0.00 H new ATOM 45 N CYS A 4 10.997 -3.950 -0.652 1.00 0.00 N ATOM 46 CA CYS A 4 9.577 -4.011 -0.364 1.00 0.00 C ATOM 47 C CYS A 4 8.817 -3.490 -1.577 1.00 0.00 C ATOM 48 O CYS A 4 9.421 -3.230 -2.617 1.00 0.00 O ATOM 49 CB CYS A 4 9.234 -3.184 0.884 1.00 0.00 C ATOM 50 SG CYS A 4 10.003 -3.791 2.421 1.00 0.00 S ATOM 0 H CYS A 4 11.262 -3.157 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 4 9.290 -5.042 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.545 -2.153 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.152 -3.174 1.013 1.00 0.00 H new ATOM 55 N ILE A 5 7.511 -3.349 -1.455 1.00 0.00 N ATOM 56 CA ILE A 5 6.707 -2.780 -2.522 1.00 0.00 C ATOM 57 C ILE A 5 6.995 -1.287 -2.644 1.00 0.00 C ATOM 58 O ILE A 5 7.077 -0.575 -1.635 1.00 0.00 O ATOM 59 CB ILE A 5 5.197 -3.010 -2.269 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.892 -4.511 -2.198 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.360 -2.357 -3.358 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.471 -4.822 -1.782 1.00 0.00 C ATOM 0 H ILE A 5 6.982 -3.621 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 5 6.972 -3.279 -3.454 1.00 0.00 H new ATOM 0 HB ILE A 5 4.938 -2.551 -1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.082 -4.958 -3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.579 -4.980 -1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.303 -2.532 -3.159 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.554 -1.284 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.623 -2.786 -4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.328 -5.902 -1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.282 -4.405 -0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.778 -4.383 -2.499 1.00 0.00 H new ATOM 74 N GLU A 6 7.183 -0.834 -3.879 1.00 0.00 N ATOM 75 CA GLU A 6 7.467 0.565 -4.151 1.00 0.00 C ATOM 76 C GLU A 6 6.354 1.453 -3.625 1.00 0.00 C ATOM 77 O GLU A 6 5.177 1.085 -3.633 1.00 0.00 O ATOM 78 CB GLU A 6 7.652 0.813 -5.649 1.00 0.00 C ATOM 79 CG GLU A 6 8.995 0.382 -6.203 1.00 0.00 C ATOM 80 CD GLU A 6 9.225 -1.112 -6.141 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.536 -1.857 -6.870 1.00 0.00 O ATOM 82 OE2 GLU A 6 10.101 -1.548 -5.366 1.00 0.00 O ATOM 0 H GLU A 6 7.143 -1.423 -4.711 1.00 0.00 H new ATOM 0 HA GLU A 6 8.396 0.813 -3.638 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.866 0.287 -6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.518 1.877 -5.846 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.073 0.710 -7.239 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.786 0.886 -5.648 1.00 0.00 H new ATOM 89 N LEU A 7 6.739 2.626 -3.174 1.00 0.00 N ATOM 90 CA LEU A 7 5.810 3.555 -2.579 1.00 0.00 C ATOM 91 C LEU A 7 4.956 4.190 -3.668 1.00 0.00 C ATOM 92 O LEU A 7 5.473 4.799 -4.606 1.00 0.00 O ATOM 93 CB LEU A 7 6.594 4.602 -1.782 1.00 0.00 C ATOM 94 CG LEU A 7 5.874 5.231 -0.584 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.830 6.231 -1.038 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.232 4.154 0.276 1.00 0.00 C ATOM 0 H LEU A 7 7.702 2.960 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 7 5.138 3.039 -1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.513 4.139 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.885 5.402 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 7 6.616 5.762 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.335 6.661 -0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.311 7.024 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.092 5.728 -1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.725 4.618 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.509 3.596 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.001 3.474 0.642 1.00 0.00 H new ATOM 108 N GLY A 8 3.650 4.023 -3.544 1.00 0.00 N ATOM 109 CA GLY A 8 2.736 4.483 -4.569 1.00 0.00 C ATOM 110 C GLY A 8 2.125 3.337 -5.354 1.00 0.00 C ATOM 111 O GLY A 8 1.239 3.546 -6.184 1.00 0.00 O ATOM 0 H GLY A 8 3.202 3.573 -2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.941 5.068 -4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.265 5.147 -5.253 1.00 0.00 H new ATOM 115 N GLU A 9 2.598 2.126 -5.096 1.00 0.00 N ATOM 116 CA GLU A 9 2.099 0.947 -5.786 1.00 0.00 C ATOM 117 C GLU A 9 0.867 0.377 -5.102 1.00 0.00 C ATOM 118 O GLU A 9 0.522 0.766 -3.988 1.00 0.00 O ATOM 119 CB GLU A 9 3.185 -0.119 -5.843 1.00 0.00 C ATOM 120 CG GLU A 9 4.344 0.254 -6.736 1.00 0.00 C ATOM 121 CD GLU A 9 3.908 0.516 -8.158 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.639 -0.459 -8.889 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.823 1.696 -8.549 1.00 0.00 O ATOM 0 H GLU A 9 3.329 1.935 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 9 1.819 1.248 -6.796 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.557 -0.303 -4.835 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.749 -1.053 -6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.835 1.142 -6.339 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.081 -0.549 -6.726 1.00 0.00 H new ATOM 130 N ARG A 10 0.214 -0.548 -5.785 1.00 0.00 N ATOM 131 CA ARG A 10 -0.953 -1.229 -5.255 1.00 0.00 C ATOM 132 C ARG A 10 -0.503 -2.461 -4.476 1.00 0.00 C ATOM 133 O ARG A 10 0.252 -3.286 -4.994 1.00 0.00 O ATOM 134 CB ARG A 10 -1.878 -1.626 -6.413 1.00 0.00 C ATOM 135 CG ARG A 10 -3.345 -1.788 -6.036 1.00 0.00 C ATOM 136 CD ARG A 10 -3.590 -3.032 -5.194 1.00 0.00 C ATOM 137 NE ARG A 10 -3.362 -4.260 -5.954 1.00 0.00 N ATOM 138 CZ ARG A 10 -3.699 -5.475 -5.526 1.00 0.00 C ATOM 139 NH1 ARG A 10 -4.243 -5.631 -4.325 1.00 0.00 N ATOM 140 NH2 ARG A 10 -3.486 -6.533 -6.296 1.00 0.00 N ATOM 0 H ARG A 10 0.479 -0.848 -6.723 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.501 -0.569 -4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.800 -0.871 -7.196 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.522 -2.564 -6.838 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.676 -0.908 -5.485 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.947 -1.841 -6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.933 -3.016 -4.324 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.614 -3.021 -4.820 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.917 -4.181 -6.869 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.403 -4.819 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.501 -6.563 -3.999 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.064 -6.417 -7.217 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.744 -7.463 -5.967 1.00 0.00 H new ATOM 154 N CYS A 11 -0.963 -2.588 -3.243 1.00 0.00 N ATOM 155 CA CYS A 11 -0.509 -3.666 -2.380 1.00 0.00 C ATOM 156 C CYS A 11 -1.639 -4.648 -2.077 1.00 0.00 C ATOM 157 O CYS A 11 -2.817 -4.276 -2.091 1.00 0.00 O ATOM 158 CB CYS A 11 0.058 -3.088 -1.078 1.00 0.00 C ATOM 159 SG CYS A 11 -1.109 -2.055 -0.133 1.00 0.00 S ATOM 0 H CYS A 11 -1.647 -1.962 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 11 0.276 -4.213 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.389 -3.911 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.940 -2.493 -1.314 1.00 0.00 H new ATOM 164 N PRO A 12 -1.293 -5.927 -1.835 1.00 0.00 N ATOM 165 CA PRO A 12 -2.260 -6.937 -1.403 1.00 0.00 C ATOM 166 C PRO A 12 -2.736 -6.660 0.015 1.00 0.00 C ATOM 167 O PRO A 12 -1.971 -6.151 0.834 1.00 0.00 O ATOM 168 CB PRO A 12 -1.462 -8.246 -1.455 1.00 0.00 C ATOM 169 CG PRO A 12 -0.041 -7.832 -1.298 1.00 0.00 C ATOM 170 CD PRO A 12 0.067 -6.488 -1.964 1.00 0.00 C ATOM 0 HA PRO A 12 -3.155 -6.956 -2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.766 -8.926 -0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.620 -8.768 -2.399 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.235 -7.771 -0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.631 -8.554 -1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.809 -5.857 -1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.365 -6.581 -3.008 1.00 0.00 H new ATOM 178 N ASN A 13 -3.996 -6.998 0.290 1.00 0.00 N ATOM 179 CA ASN A 13 -4.606 -6.746 1.591 1.00 0.00 C ATOM 180 C ASN A 13 -3.705 -7.269 2.702 1.00 0.00 C ATOM 181 O ASN A 13 -3.404 -8.462 2.753 1.00 0.00 O ATOM 182 CB ASN A 13 -5.985 -7.418 1.663 1.00 0.00 C ATOM 183 CG ASN A 13 -6.772 -7.057 2.918 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.206 -6.788 3.978 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.092 -7.054 2.811 1.00 0.00 N ATOM 0 H ASN A 13 -4.617 -7.451 -0.380 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.732 -5.671 1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.565 -7.134 0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.856 -8.500 1.623 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.669 -6.824 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.532 -7.281 1.919 1.00 0.00 H new ATOM 192 N PRO A 14 -3.263 -6.374 3.604 1.00 0.00 N ATOM 193 CA PRO A 14 -2.296 -6.702 4.657 1.00 0.00 C ATOM 194 C PRO A 14 -2.737 -7.854 5.553 1.00 0.00 C ATOM 195 O PRO A 14 -1.903 -8.494 6.193 1.00 0.00 O ATOM 196 CB PRO A 14 -2.175 -5.404 5.466 1.00 0.00 C ATOM 197 CG PRO A 14 -3.352 -4.582 5.077 1.00 0.00 C ATOM 198 CD PRO A 14 -3.664 -4.959 3.662 1.00 0.00 C ATOM 0 HA PRO A 14 -1.354 -7.042 4.227 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.175 -5.608 6.537 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.243 -4.886 5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.201 -4.781 5.731 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.130 -3.518 5.158 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.722 -4.829 3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.106 -4.351 2.949 1.00 0.00 H new ATOM 206 N ARG A 15 -4.035 -8.135 5.591 1.00 0.00 N ATOM 207 CA ARG A 15 -4.543 -9.249 6.381 1.00 0.00 C ATOM 208 C ARG A 15 -4.108 -10.579 5.764 1.00 0.00 C ATOM 209 O ARG A 15 -4.137 -11.620 6.422 1.00 0.00 O ATOM 210 CB ARG A 15 -6.073 -9.170 6.511 1.00 0.00 C ATOM 211 CG ARG A 15 -6.853 -9.580 5.266 1.00 0.00 C ATOM 212 CD ARG A 15 -7.204 -11.066 5.277 1.00 0.00 C ATOM 213 NE ARG A 15 -8.024 -11.425 6.434 1.00 0.00 N ATOM 214 CZ ARG A 15 -8.191 -12.673 6.874 1.00 0.00 C ATOM 215 NH1 ARG A 15 -7.583 -13.686 6.268 1.00 0.00 N ATOM 216 NH2 ARG A 15 -8.961 -12.906 7.929 1.00 0.00 N ATOM 0 H ARG A 15 -4.750 -7.610 5.087 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.121 -9.186 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.384 -9.805 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.347 -8.148 6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.768 -8.991 5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.264 -9.353 4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.738 -11.320 4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.287 -11.655 5.285 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.498 -10.674 6.936 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.984 -13.512 5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.715 -14.638 6.610 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.425 -12.131 8.403 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.089 -13.860 8.266 1.00 0.00 H new ATOM 230 N GLU A 16 -3.707 -10.530 4.496 1.00 0.00 N ATOM 231 CA GLU A 16 -3.238 -11.716 3.788 1.00 0.00 C ATOM 232 C GLU A 16 -1.713 -11.736 3.727 1.00 0.00 C ATOM 233 O GLU A 16 -1.109 -12.702 3.257 1.00 0.00 O ATOM 234 CB GLU A 16 -3.811 -11.756 2.365 1.00 0.00 C ATOM 235 CG GLU A 16 -5.321 -11.634 2.307 1.00 0.00 C ATOM 236 CD GLU A 16 -5.860 -11.763 0.899 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.955 -12.902 0.399 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.198 -10.728 0.289 1.00 0.00 O ATOM 0 H GLU A 16 -3.698 -9.677 3.937 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.583 -12.594 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.368 -10.948 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.513 -12.691 1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.769 -12.404 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.620 -10.671 2.720 1.00 0.00 H new ATOM 245 N GLY A 17 -1.089 -10.672 4.216 1.00 0.00 N ATOM 246 CA GLY A 17 0.354 -10.571 4.161 1.00 0.00 C ATOM 247 C GLY A 17 0.818 -9.570 3.121 1.00 0.00 C ATOM 248 O GLY A 17 0.715 -9.821 1.919 1.00 0.00 O ATOM 0 H GLY A 17 -1.558 -9.877 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.734 -10.278 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.777 -11.550 3.935 1.00 0.00 H new ATOM 252 N ASP A 18 1.316 -8.427 3.573 1.00 0.00 N ATOM 253 CA ASP A 18 1.789 -7.394 2.665 1.00 0.00 C ATOM 254 C ASP A 18 3.306 -7.281 2.734 1.00 0.00 C ATOM 255 O ASP A 18 3.911 -7.499 3.782 1.00 0.00 O ATOM 256 CB ASP A 18 1.153 -6.037 2.994 1.00 0.00 C ATOM 257 CG ASP A 18 1.691 -5.425 4.274 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.165 -5.741 5.364 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.642 -4.621 4.195 1.00 0.00 O ATOM 0 H ASP A 18 1.402 -8.193 4.562 1.00 0.00 H new ATOM 0 HA ASP A 18 1.496 -7.678 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.329 -5.349 2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.074 -6.160 3.082 1.00 0.00 H new ATOM 264 N TRP A 19 3.910 -6.954 1.603 1.00 0.00 N ATOM 265 CA TRP A 19 5.350 -6.745 1.524 1.00 0.00 C ATOM 266 C TRP A 19 5.624 -5.259 1.334 1.00 0.00 C ATOM 267 O TRP A 19 6.571 -4.859 0.666 1.00 0.00 O ATOM 268 CB TRP A 19 5.926 -7.532 0.344 1.00 0.00 C ATOM 269 CG TRP A 19 5.358 -8.914 0.220 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.571 -9.959 1.067 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.480 -9.401 -0.806 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.886 -11.064 0.635 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.208 -10.750 -0.512 1.00 0.00 C ATOM 274 CE3 TRP A 19 3.896 -8.831 -1.943 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.381 -11.536 -1.310 1.00 0.00 C ATOM 276 CZ3 TRP A 19 3.074 -9.615 -2.734 1.00 0.00 C ATOM 277 CH2 TRP A 19 2.825 -10.953 -2.414 1.00 0.00 C ATOM 0 H TRP A 19 3.421 -6.826 0.717 1.00 0.00 H new ATOM 0 HA TRP A 19 5.822 -7.093 2.443 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.734 -6.984 -0.578 1.00 0.00 H new ATOM 0 HB3 TRP A 19 7.008 -7.600 0.455 1.00 0.00 H new ATOM 0 HD1 TRP A 19 6.190 -9.922 1.951 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.882 -11.975 1.094 1.00 0.00 H new ATOM 0 HE3 TRP A 19 4.083 -7.799 -2.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.186 -12.570 -1.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.617 -9.186 -3.613 1.00 0.00 H new ATOM 0 HH2 TRP A 19 2.180 -11.538 -3.053 1.00 0.00 H new ATOM 288 N CYS A 20 4.774 -4.452 1.938 1.00 0.00 N ATOM 289 CA CYS A 20 4.733 -3.016 1.695 1.00 0.00 C ATOM 290 C CYS A 20 5.820 -2.238 2.410 1.00 0.00 C ATOM 291 O CYS A 20 6.102 -1.112 2.006 1.00 0.00 O ATOM 292 CB CYS A 20 3.384 -2.436 2.087 1.00 0.00 C ATOM 293 SG CYS A 20 2.493 -1.681 0.700 1.00 0.00 S ATOM 0 H CYS A 20 4.085 -4.773 2.618 1.00 0.00 H new ATOM 0 HA CYS A 20 4.903 -2.908 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.769 -3.226 2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.531 -1.687 2.865 1.00 0.00 H new ATOM 298 N CYS A 21 6.544 -2.906 3.304 1.00 0.00 N ATOM 299 CA CYS A 21 7.018 -2.400 4.630 1.00 0.00 C ATOM 300 C CYS A 21 7.058 -0.869 4.858 1.00 0.00 C ATOM 301 O CYS A 21 7.878 -0.367 5.627 1.00 0.00 O ATOM 302 CB CYS A 21 8.424 -2.940 4.884 1.00 0.00 C ATOM 303 SG CYS A 21 9.691 -2.285 3.744 1.00 0.00 S ATOM 0 H CYS A 21 6.842 -3.867 3.134 1.00 0.00 H new ATOM 0 HA CYS A 21 6.257 -2.759 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.714 -2.702 5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.404 -4.027 4.803 1.00 0.00 H new ATOM 308 N HIS A 22 6.175 -0.142 4.208 1.00 0.00 N ATOM 309 CA HIS A 22 5.832 1.208 4.601 1.00 0.00 C ATOM 310 C HIS A 22 4.487 1.149 5.307 1.00 0.00 C ATOM 311 O HIS A 22 4.426 1.000 6.524 1.00 0.00 O ATOM 312 CB HIS A 22 5.748 2.154 3.400 1.00 0.00 C ATOM 313 CG HIS A 22 7.047 2.397 2.701 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.396 1.771 1.522 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.059 3.246 2.989 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.564 2.231 1.115 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.988 3.123 1.988 1.00 0.00 N ATOM 0 H HIS A 22 5.671 -0.474 3.386 1.00 0.00 H new ATOM 0 HA HIS A 22 6.610 1.600 5.256 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.036 1.745 2.683 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.348 3.111 3.736 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.124 3.899 3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.084 1.928 0.218 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.866 3.639 1.928 1.00 0.00 H new ATOM 326 N LYS A 23 3.409 1.239 4.535 1.00 0.00 N ATOM 327 CA LYS A 23 2.082 0.942 5.039 1.00 0.00 C ATOM 328 C LYS A 23 1.178 0.535 3.881 1.00 0.00 C ATOM 329 O LYS A 23 0.948 1.321 2.965 1.00 0.00 O ATOM 330 CB LYS A 23 1.499 2.168 5.745 1.00 0.00 C ATOM 331 CG LYS A 23 0.665 1.881 7.001 1.00 0.00 C ATOM 332 CD LYS A 23 -0.555 1.001 6.746 1.00 0.00 C ATOM 333 CE LYS A 23 -0.254 -0.477 6.957 1.00 0.00 C ATOM 334 NZ LYS A 23 0.314 -0.754 8.304 1.00 0.00 N ATOM 0 H LYS A 23 3.434 1.517 3.554 1.00 0.00 H new ATOM 0 HA LYS A 23 2.147 0.123 5.755 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.320 2.830 6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.876 2.711 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.300 1.398 7.744 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.335 2.827 7.430 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.364 1.304 7.411 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.906 1.156 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.170 -1.054 6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.447 -0.815 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.071 -1.724 8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.348 -0.652 8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.080 -0.081 8.992 1.00 0.00 H new ATOM 348 N CYS A 24 0.682 -0.688 3.912 1.00 0.00 N ATOM 349 CA CYS A 24 -0.353 -1.096 2.978 1.00 0.00 C ATOM 350 C CYS A 24 -1.681 -0.628 3.534 1.00 0.00 C ATOM 351 O CYS A 24 -2.301 -1.299 4.362 1.00 0.00 O ATOM 352 CB CYS A 24 -0.358 -2.610 2.772 1.00 0.00 C ATOM 353 SG CYS A 24 -1.537 -3.180 1.503 1.00 0.00 S ATOM 0 H CYS A 24 0.976 -1.412 4.568 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.166 -0.649 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.645 -2.932 2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.596 -3.095 3.719 1.00 0.00 H new ATOM 358 N VAL A 25 -2.090 0.544 3.107 1.00 0.00 N ATOM 359 CA VAL A 25 -3.172 1.242 3.749 1.00 0.00 C ATOM 360 C VAL A 25 -4.383 1.318 2.817 1.00 0.00 C ATOM 361 O VAL A 25 -4.233 1.514 1.605 1.00 0.00 O ATOM 362 CB VAL A 25 -2.683 2.648 4.178 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.685 3.625 3.023 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.469 3.184 5.355 1.00 0.00 C ATOM 0 H VAL A 25 -1.684 1.035 2.311 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.488 0.701 4.641 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.649 2.534 4.503 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.335 4.598 3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.024 3.260 2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.697 3.722 2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.094 4.172 5.624 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.523 3.257 5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.357 2.510 6.204 1.00 0.00 H new ATOM 374 N PRO A 26 -5.592 1.099 3.355 1.00 0.00 N ATOM 375 CA PRO A 26 -6.820 1.168 2.567 1.00 0.00 C ATOM 376 C PRO A 26 -7.104 2.580 2.082 1.00 0.00 C ATOM 377 O PRO A 26 -7.288 3.503 2.874 1.00 0.00 O ATOM 378 CB PRO A 26 -7.910 0.704 3.538 1.00 0.00 C ATOM 379 CG PRO A 26 -7.342 0.913 4.896 1.00 0.00 C ATOM 380 CD PRO A 26 -5.854 0.748 4.763 1.00 0.00 C ATOM 0 HA PRO A 26 -6.759 0.557 1.666 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.827 1.278 3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.162 -0.344 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.591 1.905 5.273 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.751 0.192 5.603 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.315 1.404 5.447 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.542 -0.272 4.987 1.00 0.00 H new ATOM 388 N GLU A 27 -7.149 2.729 0.773 1.00 0.00 N ATOM 389 CA GLU A 27 -7.403 4.010 0.142 1.00 0.00 C ATOM 390 C GLU A 27 -8.704 3.924 -0.638 1.00 0.00 C ATOM 391 O GLU A 27 -8.692 3.793 -1.861 1.00 0.00 O ATOM 392 CB GLU A 27 -6.268 4.360 -0.821 1.00 0.00 C ATOM 393 CG GLU A 27 -4.901 4.498 -0.175 1.00 0.00 C ATOM 394 CD GLU A 27 -4.690 5.839 0.490 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.179 6.042 1.621 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.028 6.703 -0.124 1.00 0.00 O ATOM 0 H GLU A 27 -7.010 1.963 0.114 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.469 4.781 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.214 3.590 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.513 5.296 -1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.775 3.708 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.131 4.350 -0.933 1.00 0.00 H new ATOM 403 N GLY A 28 -9.820 3.979 0.062 1.00 0.00 N ATOM 404 CA GLY A 28 -11.096 3.817 -0.595 1.00 0.00 C ATOM 405 C GLY A 28 -11.449 2.356 -0.774 1.00 0.00 C ATOM 406 O GLY A 28 -11.689 1.647 0.201 1.00 0.00 O ATOM 0 H GLY A 28 -9.867 4.132 1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.872 4.310 -0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.070 4.307 -1.568 1.00 0.00 H new ATOM 410 N LYS A 29 -11.459 1.896 -2.017 1.00 0.00 N ATOM 411 CA LYS A 29 -11.850 0.522 -2.313 1.00 0.00 C ATOM 412 C LYS A 29 -10.640 -0.384 -2.518 1.00 0.00 C ATOM 413 O LYS A 29 -10.774 -1.608 -2.555 1.00 0.00 O ATOM 414 CB LYS A 29 -12.759 0.477 -3.544 1.00 0.00 C ATOM 415 CG LYS A 29 -12.207 1.216 -4.745 1.00 0.00 C ATOM 416 CD LYS A 29 -13.211 1.248 -5.883 1.00 0.00 C ATOM 417 CE LYS A 29 -12.688 2.035 -7.076 1.00 0.00 C ATOM 418 NZ LYS A 29 -12.361 3.442 -6.716 1.00 0.00 N ATOM 0 H LYS A 29 -11.202 2.450 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.399 0.148 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.931 -0.564 -3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.728 0.902 -3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.946 2.235 -4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.289 0.734 -5.081 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.442 0.229 -6.193 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.142 1.694 -5.534 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.798 1.546 -7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.434 2.028 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.255 4.006 -7.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.128 3.839 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.472 3.465 -6.177 1.00 0.00 H new ATOM 432 N ARG A 30 -9.464 0.211 -2.648 1.00 0.00 N ATOM 433 CA ARG A 30 -8.248 -0.556 -2.857 1.00 0.00 C ATOM 434 C ARG A 30 -7.238 -0.294 -1.751 1.00 0.00 C ATOM 435 O ARG A 30 -7.457 0.544 -0.879 1.00 0.00 O ATOM 436 CB ARG A 30 -7.614 -0.196 -4.195 1.00 0.00 C ATOM 437 CG ARG A 30 -8.444 -0.571 -5.408 1.00 0.00 C ATOM 438 CD ARG A 30 -7.781 -0.079 -6.692 1.00 0.00 C ATOM 439 NE ARG A 30 -8.488 -0.509 -7.893 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.255 -0.003 -9.103 1.00 0.00 C ATOM 441 NH1 ARG A 30 -7.342 0.952 -9.261 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.922 -0.457 -10.154 1.00 0.00 N ATOM 0 H ARG A 30 -9.327 1.221 -2.612 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.522 -1.611 -2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.427 0.878 -4.217 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.645 -0.690 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.568 -1.653 -5.449 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.441 -0.139 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.731 1.010 -6.676 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.755 -0.445 -6.729 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.198 -1.235 -7.802 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.820 1.297 -8.455 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.164 1.339 -10.188 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.616 -1.196 -10.038 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.742 -0.068 -11.079 1.00 0.00 H new ATOM 456 N PHE A 31 -6.138 -1.025 -1.803 1.00 0.00 N ATOM 457 CA PHE A 31 -5.016 -0.809 -0.902 1.00 0.00 C ATOM 458 C PHE A 31 -3.819 -0.309 -1.693 1.00 0.00 C ATOM 459 O PHE A 31 -3.529 -0.811 -2.782 1.00 0.00 O ATOM 460 CB PHE A 31 -4.631 -2.099 -0.174 1.00 0.00 C ATOM 461 CG PHE A 31 -5.682 -2.620 0.765 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.675 -3.471 0.313 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.666 -2.265 2.103 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.636 -3.959 1.179 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.625 -2.748 2.974 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.610 -3.595 2.510 1.00 0.00 C ATOM 0 H PHE A 31 -5.996 -1.784 -2.469 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.316 -0.069 -0.160 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.410 -2.868 -0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.713 -1.925 0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.700 -3.757 -0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.896 -1.603 2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.405 -4.624 0.815 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.603 -2.463 4.015 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.361 -3.973 3.188 1.00 0.00 H new ATOM 476 N TYR A 32 -3.130 0.676 -1.153 1.00 0.00 N ATOM 477 CA TYR A 32 -1.958 1.227 -1.805 1.00 0.00 C ATOM 478 C TYR A 32 -0.835 1.371 -0.806 1.00 0.00 C ATOM 479 O TYR A 32 -1.068 1.541 0.393 1.00 0.00 O ATOM 480 CB TYR A 32 -2.256 2.583 -2.444 1.00 0.00 C ATOM 481 CG TYR A 32 -3.129 2.510 -3.676 1.00 0.00 C ATOM 482 CD1 TYR A 32 -2.578 2.344 -4.940 1.00 0.00 C ATOM 483 CD2 TYR A 32 -4.503 2.621 -3.572 1.00 0.00 C ATOM 484 CE1 TYR A 32 -3.382 2.288 -6.063 1.00 0.00 C ATOM 485 CE2 TYR A 32 -5.312 2.568 -4.684 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.750 2.402 -5.930 1.00 0.00 C ATOM 487 OH TYR A 32 -5.559 2.346 -7.043 1.00 0.00 O ATOM 0 H TYR A 32 -3.362 1.113 -0.261 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.662 0.539 -2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.742 3.221 -1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.313 3.062 -2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.507 2.257 -5.047 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.951 2.752 -2.598 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.941 2.156 -7.040 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.383 2.656 -4.580 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.049 1.990 -7.801 1.00 0.00 H new ATOM 497 N CYS A 33 0.378 1.304 -1.305 1.00 0.00 N ATOM 498 CA CYS A 33 1.543 1.393 -0.461 1.00 0.00 C ATOM 499 C CYS A 33 1.860 2.851 -0.197 1.00 0.00 C ATOM 500 O CYS A 33 2.410 3.543 -1.055 1.00 0.00 O ATOM 501 CB CYS A 33 2.732 0.697 -1.119 1.00 0.00 C ATOM 502 SG CYS A 33 3.761 -0.237 0.048 1.00 0.00 S ATOM 0 H CYS A 33 0.582 1.187 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 33 1.341 0.893 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.365 0.020 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.349 1.444 -1.618 1.00 0.00 H new ATOM 507 N ARG A 34 1.486 3.314 0.981 1.00 0.00 N ATOM 508 CA ARG A 34 1.680 4.702 1.362 1.00 0.00 C ATOM 509 C ARG A 34 2.662 4.773 2.516 1.00 0.00 C ATOM 510 O ARG A 34 2.886 3.779 3.208 1.00 0.00 O ATOM 511 CB ARG A 34 0.354 5.345 1.784 1.00 0.00 C ATOM 512 CG ARG A 34 -0.746 5.303 0.734 1.00 0.00 C ATOM 513 CD ARG A 34 -0.391 6.074 -0.529 1.00 0.00 C ATOM 514 NE ARG A 34 -1.544 6.183 -1.434 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.458 6.206 -2.766 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.274 6.161 -3.359 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.558 6.290 -3.502 1.00 0.00 N ATOM 0 H ARG A 34 1.041 2.742 1.699 1.00 0.00 H new ATOM 0 HA ARG A 34 2.070 5.246 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.004 4.845 2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.541 6.385 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.953 4.265 0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.662 5.714 1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.041 7.071 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.431 5.575 -1.043 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.472 6.245 -1.016 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.576 6.109 -2.798 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.212 6.179 -4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.471 6.337 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.491 6.307 -4.520 1.00 0.00 H new ATOM 531 N ASP A 35 3.247 5.935 2.721 1.00 0.00 N ATOM 532 CA ASP A 35 4.174 6.125 3.820 1.00 0.00 C ATOM 533 C ASP A 35 3.557 7.023 4.880 1.00 0.00 C ATOM 534 O ASP A 35 3.697 8.246 4.837 1.00 0.00 O ATOM 535 CB ASP A 35 5.493 6.716 3.322 1.00 0.00 C ATOM 536 CG ASP A 35 6.543 6.791 4.415 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.154 5.750 4.730 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.764 7.893 4.963 1.00 0.00 O ATOM 0 H ASP A 35 3.098 6.762 2.143 1.00 0.00 H new ATOM 0 HA ASP A 35 4.384 5.152 4.264 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.872 6.110 2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.313 7.715 2.925 1.00 0.00 H new ATOM 543 N GLN A 36 2.850 6.406 5.810 1.00 0.00 N ATOM 544 CA GLN A 36 2.264 7.121 6.928 1.00 0.00 C ATOM 545 C GLN A 36 3.155 6.961 8.149 1.00 0.00 C ATOM 546 O GLN A 36 2.994 5.956 8.875 1.00 0.00 O ATOM 547 CB GLN A 36 0.853 6.606 7.241 1.00 0.00 C ATOM 548 CG GLN A 36 -0.145 6.763 6.099 1.00 0.00 C ATOM 549 CD GLN A 36 -0.360 8.211 5.695 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.219 9.127 6.506 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.723 8.423 4.441 1.00 0.00 N ATOM 552 OXT GLN A 36 4.033 7.819 8.362 1.00 0.00 O ATOM 0 H GLN A 36 2.667 5.403 5.812 1.00 0.00 H new ATOM 0 HA GLN A 36 2.184 8.175 6.661 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.916 5.551 7.509 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.472 7.135 8.115 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.207 6.199 5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.100 6.328 6.396 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.829 7.636 3.801 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.897 9.373 4.114 1.00 0.00 H new TER 561 GLN A 36