USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 268 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 ALA N :NH3+ 140:sc= 0.00526 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.148 X(o=0.15,f=-0.031) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -111:sc= 0.00645 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.00658 X(o=0.0066,f=-0.11) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.021 -11.639 -12.828 1.00 0.00 N ATOM 2 CA ALA A 1 10.081 -10.823 -12.029 1.00 0.00 C ATOM 3 C ALA A 1 10.596 -9.356 -11.855 1.00 0.00 C ATOM 4 O ALA A 1 11.800 -9.179 -11.626 1.00 0.00 O ATOM 5 CB ALA A 1 9.861 -11.489 -10.659 1.00 0.00 C ATOM 0 H1 ALA A 1 11.088 -12.592 -12.418 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.676 -11.707 -13.807 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.960 -11.192 -12.822 1.00 0.00 H new ATOM 0 HA ALA A 1 9.132 -10.769 -12.562 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.168 -10.888 -10.069 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.445 -12.486 -10.802 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.813 -11.565 -10.134 1.00 0.00 H new ATOM 13 N PRO A 2 9.751 -8.281 -11.912 1.00 0.00 N ATOM 14 CA PRO A 2 10.218 -6.875 -11.776 1.00 0.00 C ATOM 15 C PRO A 2 10.562 -6.473 -10.309 1.00 0.00 C ATOM 16 O PRO A 2 9.873 -6.868 -9.361 1.00 0.00 O ATOM 17 CB PRO A 2 9.030 -6.084 -12.356 1.00 0.00 C ATOM 18 CG PRO A 2 7.793 -6.943 -12.091 1.00 0.00 C ATOM 19 CD PRO A 2 8.305 -8.381 -12.204 1.00 0.00 C ATOM 0 HA PRO A 2 11.160 -6.686 -12.291 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.939 -5.108 -11.879 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.162 -5.906 -13.423 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.375 -6.745 -11.104 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.005 -6.742 -12.817 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.801 -9.039 -11.496 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.128 -8.789 -13.199 1.00 0.00 H new ATOM 27 N ARG A 3 11.633 -5.673 -10.150 1.00 0.00 N ATOM 28 CA ARG A 3 12.141 -5.240 -8.823 1.00 0.00 C ATOM 29 C ARG A 3 11.444 -3.903 -8.436 1.00 0.00 C ATOM 30 O ARG A 3 11.848 -2.821 -8.875 1.00 0.00 O ATOM 31 CB ARG A 3 13.692 -5.108 -8.890 1.00 0.00 C ATOM 32 CG ARG A 3 14.523 -6.405 -8.705 1.00 0.00 C ATOM 33 CD ARG A 3 14.352 -7.546 -9.735 1.00 0.00 C ATOM 34 NE ARG A 3 14.657 -7.171 -11.141 1.00 0.00 N ATOM 35 CZ ARG A 3 15.881 -7.208 -11.705 1.00 0.00 C ATOM 36 NH1 ARG A 3 16.991 -7.557 -11.058 1.00 0.00 N ATOM 37 NH2 ARG A 3 15.986 -6.874 -12.978 1.00 0.00 N ATOM 0 H ARG A 3 12.174 -5.306 -10.933 1.00 0.00 H new ATOM 0 HA ARG A 3 11.910 -5.973 -8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.953 -4.675 -9.856 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.004 -4.395 -8.126 1.00 0.00 H new ATOM 0 HG2 ARG A 3 15.576 -6.125 -8.693 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.290 -6.810 -7.720 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.998 -8.375 -9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.326 -7.909 -9.686 1.00 0.00 H new ATOM 0 HE ARG A 3 13.880 -6.862 -11.724 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.946 -7.818 -10.073 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.886 -7.563 -11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.156 -6.599 -13.503 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.897 -6.891 -13.436 1.00 0.00 H new ATOM 51 N LEU A 4 10.368 -4.015 -7.636 1.00 0.00 N ATOM 52 CA LEU A 4 9.423 -2.902 -7.386 1.00 0.00 C ATOM 53 C LEU A 4 9.429 -2.489 -5.879 1.00 0.00 C ATOM 54 O LEU A 4 9.288 -3.379 -5.030 1.00 0.00 O ATOM 55 CB LEU A 4 7.999 -3.356 -7.799 1.00 0.00 C ATOM 56 CG LEU A 4 7.768 -3.701 -9.298 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.326 -4.187 -9.474 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.051 -2.538 -10.269 1.00 0.00 C ATOM 0 H LEU A 4 10.126 -4.875 -7.144 1.00 0.00 H new ATOM 0 HA LEU A 4 9.730 -2.037 -7.973 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.740 -4.234 -7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.300 -2.567 -7.523 1.00 0.00 H new ATOM 0 HG LEU A 4 8.487 -4.479 -9.556 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.150 -4.433 -10.521 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.164 -5.074 -8.861 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.637 -3.401 -9.165 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.865 -2.865 -11.292 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.397 -1.699 -10.032 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.091 -2.227 -10.171 1.00 0.00 H new ATOM 70 N PRO A 5 9.491 -1.177 -5.495 1.00 0.00 N ATOM 71 CA PRO A 5 9.218 -0.711 -4.102 1.00 0.00 C ATOM 72 C PRO A 5 7.835 -1.114 -3.496 1.00 0.00 C ATOM 73 O PRO A 5 6.988 -1.687 -4.181 1.00 0.00 O ATOM 74 CB PRO A 5 9.344 0.824 -4.251 1.00 0.00 C ATOM 75 CG PRO A 5 10.274 1.050 -5.438 1.00 0.00 C ATOM 76 CD PRO A 5 9.906 -0.081 -6.393 1.00 0.00 C ATOM 0 HA PRO A 5 9.903 -1.177 -3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.370 1.281 -4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.750 1.273 -3.345 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.115 2.028 -5.893 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.322 1.002 -5.143 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.101 0.211 -7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.753 -0.372 -7.015 1.00 0.00 H new ATOM 84 N GLN A 6 7.613 -0.786 -2.214 1.00 0.00 N ATOM 85 CA GLN A 6 6.278 -0.856 -1.571 1.00 0.00 C ATOM 86 C GLN A 6 5.572 0.525 -1.714 1.00 0.00 C ATOM 87 O GLN A 6 6.170 1.586 -1.498 1.00 0.00 O ATOM 88 CB GLN A 6 6.461 -1.282 -0.088 1.00 0.00 C ATOM 89 CG GLN A 6 5.178 -1.695 0.670 1.00 0.00 C ATOM 90 CD GLN A 6 4.506 -2.997 0.190 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.154 -3.999 -0.110 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.186 -3.022 0.134 1.00 0.00 N ATOM 0 H GLN A 6 8.350 -0.464 -1.587 1.00 0.00 H new ATOM 0 HA GLN A 6 5.643 -1.598 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.161 -2.117 -0.056 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.925 -0.456 0.450 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.422 -1.802 1.727 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.454 -0.884 0.590 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.649 -2.191 0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.704 -3.872 -0.158 1.00 0.00 H new ATOM 101 N CYS A 7 4.277 0.479 -2.069 1.00 0.00 N ATOM 102 CA CYS A 7 3.449 1.692 -2.306 1.00 0.00 C ATOM 103 C CYS A 7 3.203 2.529 -1.013 1.00 0.00 C ATOM 104 O CYS A 7 3.160 1.998 0.103 1.00 0.00 O ATOM 105 CB CYS A 7 2.086 1.274 -2.908 1.00 0.00 C ATOM 106 SG CYS A 7 2.202 0.591 -4.574 1.00 0.00 S ATOM 0 H CYS A 7 3.768 -0.395 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 7 4.005 2.325 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.622 0.535 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.427 2.142 -2.927 1.00 0.00 H new ATOM 111 N GLN A 8 3.030 3.847 -1.206 1.00 0.00 N ATOM 112 CA GLN A 8 2.761 4.818 -0.106 1.00 0.00 C ATOM 113 C GLN A 8 1.334 5.438 -0.226 1.00 0.00 C ATOM 114 O GLN A 8 0.577 5.381 0.749 1.00 0.00 O ATOM 115 CB GLN A 8 3.866 5.916 -0.058 1.00 0.00 C ATOM 116 CG GLN A 8 5.324 5.445 0.180 1.00 0.00 C ATOM 117 CD GLN A 8 5.574 4.671 1.488 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.556 3.441 1.516 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.811 5.363 2.591 1.00 0.00 N ATOM 0 H GLN A 8 3.071 4.281 -2.128 1.00 0.00 H new ATOM 0 HA GLN A 8 2.791 4.275 0.838 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.838 6.465 -0.999 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.606 6.622 0.731 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.623 4.813 -0.656 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.975 6.319 0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.824 6.382 2.560 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.980 4.877 3.472 1.00 0.00 H new ATOM 128 N GLY A 9 0.969 6.021 -1.386 1.00 0.00 N ATOM 129 CA GLY A 9 -0.378 6.585 -1.618 1.00 0.00 C ATOM 130 C GLY A 9 -0.344 7.528 -2.823 1.00 0.00 C ATOM 131 O GLY A 9 0.114 8.669 -2.707 1.00 0.00 O ATOM 0 H GLY A 9 1.596 6.114 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.094 5.782 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.714 7.124 -0.732 1.00 0.00 H new ATOM 135 N ASP A 10 -0.803 7.017 -3.981 1.00 0.00 N ATOM 136 CA ASP A 10 -0.701 7.683 -5.314 1.00 0.00 C ATOM 137 C ASP A 10 0.787 7.981 -5.683 1.00 0.00 C ATOM 138 O ASP A 10 1.309 9.069 -5.420 1.00 0.00 O ATOM 139 CB ASP A 10 -1.627 8.924 -5.448 1.00 0.00 C ATOM 140 CG ASP A 10 -3.131 8.611 -5.477 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.721 8.351 -4.404 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.728 8.630 -6.576 1.00 0.00 O ATOM 0 H ASP A 10 -1.267 6.110 -4.028 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.076 6.977 -6.055 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.428 9.599 -4.616 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.364 9.458 -6.361 1.00 0.00 H new ATOM 147 N ASP A 11 1.469 6.962 -6.232 1.00 0.00 N ATOM 148 CA ASP A 11 2.954 6.918 -6.292 1.00 0.00 C ATOM 149 C ASP A 11 3.534 7.611 -7.560 1.00 0.00 C ATOM 150 O ASP A 11 2.826 7.922 -8.523 1.00 0.00 O ATOM 151 CB ASP A 11 3.370 5.418 -6.201 1.00 0.00 C ATOM 152 CG ASP A 11 3.217 4.806 -4.799 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.111 4.327 -4.465 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.202 4.812 -4.028 1.00 0.00 O ATOM 0 H ASP A 11 1.017 6.147 -6.646 1.00 0.00 H new ATOM 0 HA ASP A 11 3.372 7.485 -5.460 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.768 4.842 -6.904 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.409 5.321 -6.516 1.00 0.00 H new ATOM 159 N GLN A 12 4.861 7.839 -7.531 1.00 0.00 N ATOM 160 CA GLN A 12 5.638 8.324 -8.708 1.00 0.00 C ATOM 161 C GLN A 12 5.987 7.190 -9.724 1.00 0.00 C ATOM 162 O GLN A 12 5.787 7.397 -10.924 1.00 0.00 O ATOM 163 CB GLN A 12 6.928 9.058 -8.236 1.00 0.00 C ATOM 164 CG GLN A 12 6.722 10.362 -7.426 1.00 0.00 C ATOM 165 CD GLN A 12 6.116 11.531 -8.225 1.00 0.00 C ATOM 166 OE1 GLN A 12 6.783 12.160 -9.045 1.00 0.00 O ATOM 167 NE2 GLN A 12 4.849 11.849 -8.011 1.00 0.00 N ATOM 0 H GLN A 12 5.431 7.695 -6.698 1.00 0.00 H new ATOM 0 HA GLN A 12 4.996 9.025 -9.242 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.511 8.367 -7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.528 9.293 -9.115 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.074 10.147 -6.577 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.684 10.677 -7.021 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.300 11.325 -7.330 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.422 12.618 -8.527 1.00 0.00 H new ATOM 176 N GLU A 13 6.492 6.022 -9.264 1.00 0.00 N ATOM 177 CA GLU A 13 6.767 4.840 -10.133 1.00 0.00 C ATOM 178 C GLU A 13 5.964 3.590 -9.635 1.00 0.00 C ATOM 179 O GLU A 13 5.290 3.603 -8.597 1.00 0.00 O ATOM 180 CB GLU A 13 8.303 4.572 -10.176 1.00 0.00 C ATOM 181 CG GLU A 13 9.151 5.673 -10.854 1.00 0.00 C ATOM 182 CD GLU A 13 10.642 5.328 -10.899 1.00 0.00 C ATOM 183 OE1 GLU A 13 11.083 4.677 -11.873 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.379 5.704 -9.961 1.00 0.00 O ATOM 0 H GLU A 13 6.722 5.866 -8.283 1.00 0.00 H new ATOM 0 HA GLU A 13 6.431 5.047 -11.149 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.660 4.440 -9.155 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.476 3.631 -10.698 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.788 5.831 -11.870 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.016 6.612 -10.317 1.00 0.00 H new ATOM 191 N LYS A 14 6.035 2.494 -10.420 1.00 0.00 N ATOM 192 CA LYS A 14 5.298 1.225 -10.159 1.00 0.00 C ATOM 193 C LYS A 14 5.785 0.523 -8.852 1.00 0.00 C ATOM 194 O LYS A 14 6.987 0.449 -8.577 1.00 0.00 O ATOM 195 CB LYS A 14 5.460 0.324 -11.416 1.00 0.00 C ATOM 196 CG LYS A 14 4.567 -0.937 -11.424 1.00 0.00 C ATOM 197 CD LYS A 14 4.684 -1.773 -12.710 1.00 0.00 C ATOM 198 CE LYS A 14 3.724 -2.977 -12.706 1.00 0.00 C ATOM 199 NZ LYS A 14 3.833 -3.758 -13.950 1.00 0.00 N ATOM 0 H LYS A 14 6.609 2.458 -11.262 1.00 0.00 H new ATOM 0 HA LYS A 14 4.241 1.431 -9.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.236 0.917 -12.303 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.502 0.015 -11.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.829 -1.562 -10.570 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.528 -0.636 -11.291 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.470 -1.142 -13.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.709 -2.127 -12.820 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.946 -3.618 -11.852 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.699 -2.626 -12.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.962 -3.646 -14.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.645 -3.417 -14.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.969 -4.763 -13.718 1.00 0.00 H new ATOM 213 N CYS A 15 4.820 0.054 -8.041 1.00 0.00 N ATOM 214 CA CYS A 15 5.078 -0.441 -6.665 1.00 0.00 C ATOM 215 C CYS A 15 4.029 -1.519 -6.244 1.00 0.00 C ATOM 216 O CYS A 15 2.970 -1.693 -6.856 1.00 0.00 O ATOM 217 CB CYS A 15 5.073 0.774 -5.698 1.00 0.00 C ATOM 218 SG CYS A 15 3.477 1.614 -5.720 1.00 0.00 S ATOM 0 H CYS A 15 3.839 0.005 -8.315 1.00 0.00 H new ATOM 0 HA CYS A 15 6.052 -0.929 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.297 0.438 -4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.859 1.473 -5.983 1.00 0.00 H new ATOM 223 N LEU A 16 4.338 -2.220 -5.140 1.00 0.00 N ATOM 224 CA LEU A 16 3.471 -3.270 -4.541 1.00 0.00 C ATOM 225 C LEU A 16 2.306 -2.633 -3.736 1.00 0.00 C ATOM 226 O LEU A 16 2.537 -1.968 -2.722 1.00 0.00 O ATOM 227 CB LEU A 16 4.323 -4.149 -3.578 1.00 0.00 C ATOM 228 CG LEU A 16 5.414 -5.060 -4.202 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.359 -5.572 -3.096 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.804 -6.241 -4.982 1.00 0.00 C ATOM 0 H LEU A 16 5.207 -2.077 -4.625 1.00 0.00 H new ATOM 0 HA LEU A 16 3.055 -3.875 -5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.810 -3.486 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.641 -4.783 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 16 5.981 -4.464 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.123 -6.211 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.835 -4.724 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.787 -6.143 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.603 -6.852 -5.401 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.199 -6.848 -4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.178 -5.860 -5.788 1.00 0.00 H new ATOM 242 N CYS A 17 1.059 -2.861 -4.182 1.00 0.00 N ATOM 243 CA CYS A 17 -0.153 -2.362 -3.483 1.00 0.00 C ATOM 244 C CYS A 17 -0.683 -3.477 -2.543 1.00 0.00 C ATOM 245 O CYS A 17 -1.440 -4.356 -2.970 1.00 0.00 O ATOM 246 CB CYS A 17 -1.188 -1.900 -4.531 1.00 0.00 C ATOM 247 SG CYS A 17 -2.307 -0.725 -3.765 1.00 0.00 S ATOM 0 H CYS A 17 0.856 -3.391 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 17 0.072 -1.496 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.684 -1.441 -5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.744 -2.756 -4.914 1.00 0.00 H new ATOM 252 N ASN A 18 -0.201 -3.459 -1.278 1.00 0.00 N ATOM 253 CA ASN A 18 -0.326 -4.578 -0.294 1.00 0.00 C ATOM 254 C ASN A 18 0.650 -5.740 -0.670 1.00 0.00 C ATOM 255 O ASN A 18 1.745 -5.841 -0.109 1.00 0.00 O ATOM 256 CB ASN A 18 -1.805 -4.983 0.012 1.00 0.00 C ATOM 257 CG ASN A 18 -1.981 -5.926 1.218 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.588 -5.618 2.343 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.582 -7.086 1.015 1.00 0.00 N ATOM 0 H ASN A 18 0.297 -2.654 -0.898 1.00 0.00 H new ATOM 0 HA ASN A 18 0.005 -4.225 0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.386 -4.078 0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.225 -5.464 -0.871 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.722 -7.731 1.793 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.906 -7.336 0.081 1.00 0.00 H new ATOM 266 N LYS A 19 0.239 -6.583 -1.628 1.00 0.00 N ATOM 267 CA LYS A 19 1.089 -7.633 -2.258 1.00 0.00 C ATOM 268 C LYS A 19 1.096 -7.625 -3.827 1.00 0.00 C ATOM 269 O LYS A 19 1.952 -8.298 -4.409 1.00 0.00 O ATOM 270 CB LYS A 19 0.687 -9.029 -1.694 1.00 0.00 C ATOM 271 CG LYS A 19 -0.738 -9.541 -2.026 1.00 0.00 C ATOM 272 CD LYS A 19 -1.046 -10.920 -1.416 1.00 0.00 C ATOM 273 CE LYS A 19 -2.461 -11.410 -1.772 1.00 0.00 C ATOM 274 NZ LYS A 19 -2.735 -12.736 -1.190 1.00 0.00 N ATOM 0 H LYS A 19 -0.710 -6.563 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 19 2.119 -7.400 -1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.404 -9.762 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.791 -8.999 -0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.470 -8.819 -1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.854 -9.596 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.313 -11.644 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.944 -10.867 -0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.198 -10.693 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.569 -11.458 -2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.696 -13.037 -1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.047 -13.425 -1.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.656 -12.684 -0.154 1.00 0.00 H new ATOM 288 N ASP A 20 0.162 -6.924 -4.510 1.00 0.00 N ATOM 289 CA ASP A 20 -0.055 -7.050 -5.976 1.00 0.00 C ATOM 290 C ASP A 20 0.568 -5.829 -6.702 1.00 0.00 C ATOM 291 O ASP A 20 0.237 -4.679 -6.398 1.00 0.00 O ATOM 292 CB ASP A 20 -1.577 -7.135 -6.280 1.00 0.00 C ATOM 293 CG ASP A 20 -2.259 -8.427 -5.802 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.164 -9.458 -6.503 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.885 -8.414 -4.719 1.00 0.00 O ATOM 0 H ASP A 20 -0.464 -6.254 -4.063 1.00 0.00 H new ATOM 0 HA ASP A 20 0.426 -7.960 -6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.074 -6.284 -5.814 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.724 -7.040 -7.356 1.00 0.00 H new ATOM 300 N GLU A 21 1.435 -6.096 -7.698 1.00 0.00 N ATOM 301 CA GLU A 21 2.121 -5.045 -8.497 1.00 0.00 C ATOM 302 C GLU A 21 1.140 -4.143 -9.308 1.00 0.00 C ATOM 303 O GLU A 21 0.224 -4.637 -9.975 1.00 0.00 O ATOM 304 CB GLU A 21 3.198 -5.712 -9.390 1.00 0.00 C ATOM 305 CG GLU A 21 2.750 -6.713 -10.482 1.00 0.00 C ATOM 306 CD GLU A 21 3.933 -7.241 -11.299 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.606 -8.194 -10.846 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.200 -6.702 -12.396 1.00 0.00 O ATOM 0 H GLU A 21 1.684 -7.045 -7.977 1.00 0.00 H new ATOM 0 HA GLU A 21 2.608 -4.356 -7.807 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.757 -4.916 -9.882 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.895 -6.232 -8.733 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.230 -7.550 -10.015 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.038 -6.227 -11.149 1.00 0.00 H new ATOM 315 N CYS A 22 1.319 -2.819 -9.168 1.00 0.00 N ATOM 316 CA CYS A 22 0.276 -1.822 -9.514 1.00 0.00 C ATOM 317 C CYS A 22 0.920 -0.545 -10.134 1.00 0.00 C ATOM 318 O CYS A 22 1.792 0.035 -9.474 1.00 0.00 O ATOM 319 CB CYS A 22 -0.501 -1.448 -8.237 1.00 0.00 C ATOM 320 SG CYS A 22 -1.963 -0.504 -8.678 1.00 0.00 S ATOM 0 H CYS A 22 2.182 -2.406 -8.815 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.402 -2.254 -10.250 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.787 -2.350 -7.696 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.134 -0.864 -7.570 1.00 0.00 H new ATOM 325 N PRO A 23 0.513 -0.029 -11.335 1.00 0.00 N ATOM 326 CA PRO A 23 1.050 1.240 -11.903 1.00 0.00 C ATOM 327 C PRO A 23 0.900 2.528 -11.015 1.00 0.00 C ATOM 328 O PRO A 23 0.003 2.552 -10.163 1.00 0.00 O ATOM 329 CB PRO A 23 0.272 1.378 -13.227 1.00 0.00 C ATOM 330 CG PRO A 23 -0.129 -0.044 -13.609 1.00 0.00 C ATOM 331 CD PRO A 23 -0.394 -0.726 -12.269 1.00 0.00 C ATOM 0 HA PRO A 23 2.134 1.175 -12.002 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.605 2.014 -13.104 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.890 1.834 -14.001 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.016 -0.052 -14.243 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.664 -0.547 -14.163 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.436 -0.623 -11.967 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.179 -1.794 -12.314 1.00 0.00 H new ATOM 339 N PRO A 24 1.726 3.607 -11.173 1.00 0.00 N ATOM 340 CA PRO A 24 1.683 4.796 -10.282 1.00 0.00 C ATOM 341 C PRO A 24 0.385 5.646 -10.416 1.00 0.00 C ATOM 342 O PRO A 24 -0.036 5.979 -11.530 1.00 0.00 O ATOM 343 CB PRO A 24 2.953 5.573 -10.672 1.00 0.00 C ATOM 344 CG PRO A 24 3.438 5.036 -12.017 1.00 0.00 C ATOM 345 CD PRO A 24 2.829 3.646 -12.153 1.00 0.00 C ATOM 0 HA PRO A 24 1.660 4.515 -9.229 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.741 6.640 -10.741 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.724 5.450 -9.912 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.120 5.684 -12.834 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.527 4.991 -12.051 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.462 3.474 -13.165 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.567 2.871 -11.946 1.00 0.00 H new ATOM 353 N GLY A 25 -0.244 5.952 -9.267 1.00 0.00 N ATOM 354 CA GLY A 25 -1.600 6.557 -9.231 1.00 0.00 C ATOM 355 C GLY A 25 -2.700 5.613 -8.693 1.00 0.00 C ATOM 356 O GLY A 25 -3.392 5.964 -7.734 1.00 0.00 O ATOM 0 H GLY A 25 0.162 5.792 -8.345 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.570 7.453 -8.610 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.871 6.876 -10.238 1.00 0.00 H new ATOM 360 N GLN A 26 -2.868 4.432 -9.322 1.00 0.00 N ATOM 361 CA GLN A 26 -3.934 3.446 -8.975 1.00 0.00 C ATOM 362 C GLN A 26 -3.937 2.853 -7.526 1.00 0.00 C ATOM 363 O GLN A 26 -5.000 2.395 -7.102 1.00 0.00 O ATOM 364 CB GLN A 26 -3.881 2.262 -9.982 1.00 0.00 C ATOM 365 CG GLN A 26 -4.188 2.593 -11.464 1.00 0.00 C ATOM 366 CD GLN A 26 -3.961 1.435 -12.456 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.172 1.549 -13.392 1.00 0.00 O ATOM 368 NE2 GLN A 26 -4.647 0.309 -12.314 1.00 0.00 N ATOM 0 H GLN A 26 -2.270 4.126 -10.089 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.850 4.035 -9.031 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.887 1.817 -9.932 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.588 1.501 -9.650 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.226 2.917 -11.540 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.568 3.437 -11.767 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.304 0.206 -11.540 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.518 -0.454 -12.978 1.00 0.00 H new ATOM 377 N CYS A 27 -2.812 2.830 -6.774 1.00 0.00 N ATOM 378 CA CYS A 27 -2.764 2.212 -5.423 1.00 0.00 C ATOM 379 C CYS A 27 -3.476 3.092 -4.355 1.00 0.00 C ATOM 380 O CYS A 27 -3.004 4.174 -3.990 1.00 0.00 O ATOM 381 CB CYS A 27 -1.304 1.928 -5.027 1.00 0.00 C ATOM 382 SG CYS A 27 -1.289 0.973 -3.497 1.00 0.00 S ATOM 0 H CYS A 27 -1.925 3.231 -7.077 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.308 1.268 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.799 1.377 -5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.761 2.864 -4.893 1.00 0.00 H new ATOM 387 N ARG A 28 -4.629 2.588 -3.887 1.00 0.00 N ATOM 388 CA ARG A 28 -5.517 3.292 -2.926 1.00 0.00 C ATOM 389 C ARG A 28 -5.414 2.636 -1.524 1.00 0.00 C ATOM 390 O ARG A 28 -5.211 1.424 -1.401 1.00 0.00 O ATOM 391 CB ARG A 28 -6.982 3.216 -3.435 1.00 0.00 C ATOM 392 CG ARG A 28 -7.299 3.892 -4.785 1.00 0.00 C ATOM 393 CD ARG A 28 -7.044 5.410 -4.841 1.00 0.00 C ATOM 394 NE ARG A 28 -7.247 5.884 -6.226 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.124 7.163 -6.626 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.873 8.179 -5.803 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.265 7.426 -7.913 1.00 0.00 N ATOM 0 H ARG A 28 -4.981 1.672 -4.163 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.209 4.335 -2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.258 2.164 -3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.626 3.660 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.703 3.412 -5.561 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.346 3.708 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.720 5.930 -4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.029 5.633 -4.512 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.499 5.191 -6.931 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.762 8.010 -4.803 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.792 9.126 -6.172 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.461 6.670 -8.569 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.178 8.385 -8.250 1.00 0.00 H new ATOM 411 N PHE A 29 -5.553 3.458 -0.468 1.00 0.00 N ATOM 412 CA PHE A 29 -5.276 3.032 0.932 1.00 0.00 C ATOM 413 C PHE A 29 -6.568 3.258 1.786 1.00 0.00 C ATOM 414 O PHE A 29 -6.700 4.340 2.371 1.00 0.00 O ATOM 415 CB PHE A 29 -4.022 3.794 1.471 1.00 0.00 C ATOM 416 CG PHE A 29 -2.665 3.263 0.961 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.247 3.509 -0.353 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.855 2.485 1.797 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.075 2.939 -0.839 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.673 1.930 1.314 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.294 2.145 -0.006 1.00 0.00 C ATOM 0 H PHE A 29 -5.857 4.428 -0.550 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.034 1.971 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.109 4.845 1.197 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.027 3.747 2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.839 4.146 -0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.149 2.314 2.822 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.772 3.113 -1.861 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.051 1.333 1.964 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.611 1.694 -0.386 1.00 0.00 H new ATOM 431 N PRO A 30 -7.532 2.291 1.908 1.00 0.00 N ATOM 432 CA PRO A 30 -8.763 2.472 2.724 1.00 0.00 C ATOM 433 C PRO A 30 -8.539 2.228 4.250 1.00 0.00 C ATOM 434 O PRO A 30 -7.671 1.454 4.667 1.00 0.00 O ATOM 435 CB PRO A 30 -9.732 1.465 2.078 1.00 0.00 C ATOM 436 CG PRO A 30 -8.851 0.348 1.523 1.00 0.00 C ATOM 437 CD PRO A 30 -7.547 1.038 1.126 1.00 0.00 C ATOM 0 HA PRO A 30 -9.138 3.495 2.714 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.441 1.078 2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.315 1.935 1.286 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.677 -0.426 2.270 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.319 -0.136 0.666 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.683 0.416 1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.516 1.239 0.055 1.00 0.00 H new ATOM 445 N ARG A 31 -9.353 2.919 5.067 1.00 0.00 N ATOM 446 CA ARG A 31 -9.160 3.006 6.541 1.00 0.00 C ATOM 447 C ARG A 31 -9.735 1.762 7.308 1.00 0.00 C ATOM 448 O ARG A 31 -10.286 0.823 6.717 1.00 0.00 O ATOM 449 CB ARG A 31 -9.779 4.381 6.966 1.00 0.00 C ATOM 450 CG ARG A 31 -9.182 5.018 8.242 1.00 0.00 C ATOM 451 CD ARG A 31 -9.772 6.409 8.542 1.00 0.00 C ATOM 452 NE ARG A 31 -9.143 7.003 9.747 1.00 0.00 N ATOM 453 CZ ARG A 31 -9.415 8.235 10.219 1.00 0.00 C ATOM 454 NH1 ARG A 31 -10.297 9.068 9.667 1.00 0.00 N ATOM 455 NH2 ARG A 31 -8.768 8.644 11.295 1.00 0.00 N ATOM 0 H ARG A 31 -10.166 3.436 4.732 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.105 2.974 6.814 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.659 5.083 6.141 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.850 4.246 7.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.364 4.360 9.091 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.101 5.102 8.130 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.618 7.066 7.686 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.849 6.327 8.692 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.458 6.441 10.252 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.814 8.785 8.835 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.455 9.989 10.077 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.086 8.032 11.743 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.951 9.572 11.678 1.00 0.00 H new ATOM 469 N GLY A 32 -9.559 1.749 8.644 1.00 0.00 N ATOM 470 CA GLY A 32 -10.178 0.744 9.538 1.00 0.00 C ATOM 471 C GLY A 32 -9.425 -0.598 9.547 1.00 0.00 C ATOM 472 O GLY A 32 -8.286 -0.670 10.017 1.00 0.00 O ATOM 0 H GLY A 32 -8.985 2.433 9.136 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.213 1.141 10.552 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.208 0.574 9.226 1.00 0.00 H new ATOM 476 N ASP A 33 -10.075 -1.634 8.996 1.00 0.00 N ATOM 477 CA ASP A 33 -9.402 -2.915 8.656 1.00 0.00 C ATOM 478 C ASP A 33 -9.760 -3.268 7.180 1.00 0.00 C ATOM 479 O ASP A 33 -10.544 -4.185 6.912 1.00 0.00 O ATOM 480 CB ASP A 33 -9.796 -3.988 9.710 1.00 0.00 C ATOM 481 CG ASP A 33 -9.006 -5.301 9.609 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.861 -5.356 10.110 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.526 -6.278 9.027 1.00 0.00 O ATOM 0 H ASP A 33 -11.070 -1.618 8.772 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.315 -2.851 8.702 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.654 -3.569 10.706 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.858 -4.209 9.605 1.00 0.00 H new ATOM 488 N ALA A 34 -9.153 -2.528 6.231 1.00 0.00 N ATOM 489 CA ALA A 34 -9.285 -2.788 4.779 1.00 0.00 C ATOM 490 C ALA A 34 -7.893 -2.601 4.124 1.00 0.00 C ATOM 491 O ALA A 34 -7.232 -1.566 4.282 1.00 0.00 O ATOM 492 CB ALA A 34 -10.328 -1.845 4.157 1.00 0.00 C ATOM 0 H ALA A 34 -8.555 -1.730 6.448 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.631 -3.807 4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.413 -2.049 3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.294 -2.005 4.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.017 -0.811 4.305 1.00 0.00 H new ATOM 498 N ASP A 35 -7.466 -3.633 3.383 1.00 0.00 N ATOM 499 CA ASP A 35 -6.091 -3.716 2.816 1.00 0.00 C ATOM 500 C ASP A 35 -5.917 -2.848 1.518 1.00 0.00 C ATOM 501 O ASP A 35 -6.876 -2.755 0.742 1.00 0.00 O ATOM 502 CB ASP A 35 -5.714 -5.188 2.497 1.00 0.00 C ATOM 503 CG ASP A 35 -5.520 -6.095 3.722 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.394 -6.144 4.266 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.493 -6.760 4.143 1.00 0.00 O ATOM 0 H ASP A 35 -8.052 -4.436 3.154 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.423 -3.317 3.580 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.493 -5.617 1.867 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.794 -5.192 1.913 1.00 0.00 H new ATOM 510 N PRO A 36 -4.723 -2.249 1.209 1.00 0.00 N ATOM 511 CA PRO A 36 -4.494 -1.464 -0.035 1.00 0.00 C ATOM 512 C PRO A 36 -4.742 -2.222 -1.373 1.00 0.00 C ATOM 513 O PRO A 36 -4.229 -3.328 -1.573 1.00 0.00 O ATOM 514 CB PRO A 36 -3.029 -1.005 0.093 1.00 0.00 C ATOM 515 CG PRO A 36 -2.750 -1.001 1.594 1.00 0.00 C ATOM 516 CD PRO A 36 -3.589 -2.146 2.151 1.00 0.00 C ATOM 0 HA PRO A 36 -5.218 -0.652 -0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.355 -1.682 -0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.886 -0.014 -0.338 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.690 -1.151 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -3.030 -0.049 2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.019 -3.074 2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.930 -1.935 3.165 1.00 0.00 H new ATOM 524 N TYR A 37 -5.555 -1.615 -2.254 1.00 0.00 N ATOM 525 CA TYR A 37 -6.034 -2.261 -3.507 1.00 0.00 C ATOM 526 C TYR A 37 -5.534 -1.490 -4.759 1.00 0.00 C ATOM 527 O TYR A 37 -5.511 -0.254 -4.789 1.00 0.00 O ATOM 528 CB TYR A 37 -7.585 -2.417 -3.491 1.00 0.00 C ATOM 529 CG TYR A 37 -8.448 -1.138 -3.427 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.831 -0.476 -4.598 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.837 -0.622 -2.188 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.590 0.690 -4.529 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.596 0.542 -2.118 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.977 1.197 -3.288 1.00 0.00 C ATOM 535 OH TYR A 37 -10.702 2.358 -3.220 1.00 0.00 O ATOM 0 H TYR A 37 -5.903 -0.665 -2.126 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.610 -3.264 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.873 -2.968 -4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.848 -3.039 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.537 -0.870 -5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.547 -1.129 -1.280 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.879 1.201 -5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.890 0.938 -1.157 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.890 2.572 -2.282 1.00 0.00 H new ATOM 545 N CYS A 38 -5.209 -2.249 -5.821 1.00 0.00 N ATOM 546 CA CYS A 38 -4.890 -1.678 -7.152 1.00 0.00 C ATOM 547 C CYS A 38 -6.204 -1.412 -7.937 1.00 0.00 C ATOM 548 O CYS A 38 -6.992 -2.331 -8.189 1.00 0.00 O ATOM 549 CB CYS A 38 -3.961 -2.648 -7.903 1.00 0.00 C ATOM 550 SG CYS A 38 -3.297 -1.820 -9.352 1.00 0.00 S ATOM 0 H CYS A 38 -5.159 -3.267 -5.787 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.373 -0.724 -7.044 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.150 -2.973 -7.251 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.510 -3.542 -8.199 1.00 0.00 H new ATOM 555 N GLU A 39 -6.436 -0.136 -8.284 1.00 0.00 N ATOM 556 CA GLU A 39 -7.737 0.337 -8.819 1.00 0.00 C ATOM 557 C GLU A 39 -7.756 0.198 -10.361 1.00 0.00 C ATOM 558 O GLU A 39 -7.411 1.161 -11.085 1.00 0.00 O ATOM 559 CB GLU A 39 -7.961 1.784 -8.302 1.00 0.00 C ATOM 560 CG GLU A 39 -9.388 2.323 -8.537 1.00 0.00 C ATOM 561 CD GLU A 39 -9.598 3.727 -7.968 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.171 4.710 -8.612 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.194 3.855 -6.876 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.125 -0.892 -10.853 1.00 0.00 O ATOM 0 H GLU A 39 -5.734 0.600 -8.205 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.572 -0.270 -8.468 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.744 1.815 -7.234 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.248 2.448 -8.791 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.594 2.336 -9.607 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.107 1.642 -8.083 1.00 0.00 H new TER 571 GLU A 39