USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=2 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+ 139:sc= 0.00355 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.042 X(o=0.042,f=-0.068) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.021 -11.097 -13.376 1.00 0.00 N ATOM 2 CA ALA A 1 10.092 -10.334 -12.514 1.00 0.00 C ATOM 3 C ALA A 1 10.727 -8.982 -12.051 1.00 0.00 C ATOM 4 O ALA A 1 11.902 -8.989 -11.662 1.00 0.00 O ATOM 5 CB ALA A 1 9.690 -11.193 -11.303 1.00 0.00 C ATOM 0 H1 ALA A 1 10.978 -12.106 -13.126 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.749 -10.975 -14.372 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.990 -10.747 -13.237 1.00 0.00 H new ATOM 0 HA ALA A 1 9.200 -10.092 -13.092 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.006 -10.630 -10.669 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.199 -12.102 -11.649 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.580 -11.456 -10.732 1.00 0.00 H new ATOM 13 N PRO A 2 10.014 -7.814 -12.037 1.00 0.00 N ATOM 14 CA PRO A 2 10.614 -6.503 -11.669 1.00 0.00 C ATOM 15 C PRO A 2 10.817 -6.309 -10.135 1.00 0.00 C ATOM 16 O PRO A 2 10.014 -6.779 -9.321 1.00 0.00 O ATOM 17 CB PRO A 2 9.597 -5.511 -12.267 1.00 0.00 C ATOM 18 CG PRO A 2 8.249 -6.234 -12.239 1.00 0.00 C ATOM 19 CD PRO A 2 8.610 -7.699 -12.486 1.00 0.00 C ATOM 0 HA PRO A 2 11.629 -6.380 -12.048 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.560 -4.590 -11.685 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.872 -5.234 -13.285 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.746 -6.103 -11.281 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.576 -5.854 -13.007 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.958 -8.369 -11.925 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.507 -7.961 -13.539 1.00 0.00 H new ATOM 27 N ARG A 3 11.889 -5.581 -9.765 1.00 0.00 N ATOM 28 CA ARG A 3 12.196 -5.245 -8.350 1.00 0.00 C ATOM 29 C ARG A 3 11.466 -3.922 -7.976 1.00 0.00 C ATOM 30 O ARG A 3 11.922 -2.823 -8.312 1.00 0.00 O ATOM 31 CB ARG A 3 13.741 -5.178 -8.186 1.00 0.00 C ATOM 32 CG ARG A 3 14.278 -4.895 -6.761 1.00 0.00 C ATOM 33 CD ARG A 3 13.903 -5.901 -5.647 1.00 0.00 C ATOM 34 NE ARG A 3 14.409 -7.281 -5.873 1.00 0.00 N ATOM 35 CZ ARG A 3 15.614 -7.738 -5.475 1.00 0.00 C ATOM 36 NH1 ARG A 3 16.518 -7.002 -4.831 1.00 0.00 N ATOM 37 NH2 ARG A 3 15.918 -8.995 -5.743 1.00 0.00 N ATOM 0 H ARG A 3 12.566 -5.209 -10.430 1.00 0.00 H new ATOM 0 HA ARG A 3 11.833 -6.006 -7.659 1.00 0.00 H new ATOM 0 HB2 ARG A 3 14.161 -6.125 -8.526 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.121 -4.404 -8.853 1.00 0.00 H new ATOM 0 HG2 ARG A 3 15.365 -4.842 -6.815 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.925 -3.909 -6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.292 -5.535 -4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.817 -5.935 -5.555 1.00 0.00 H new ATOM 0 HE ARG A 3 13.798 -7.932 -6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.317 -6.027 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.411 -7.414 -4.559 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.250 -9.587 -6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.821 -9.374 -5.457 1.00 0.00 H new ATOM 51 N LEU A 4 10.312 -4.065 -7.301 1.00 0.00 N ATOM 52 CA LEU A 4 9.363 -2.951 -7.071 1.00 0.00 C ATOM 53 C LEU A 4 9.333 -2.542 -5.563 1.00 0.00 C ATOM 54 O LEU A 4 9.167 -3.434 -4.721 1.00 0.00 O ATOM 55 CB LEU A 4 7.949 -3.399 -7.522 1.00 0.00 C ATOM 56 CG LEU A 4 7.754 -3.746 -9.026 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.311 -4.215 -9.240 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.078 -2.588 -9.993 1.00 0.00 C ATOM 0 H LEU A 4 10.008 -4.952 -6.899 1.00 0.00 H new ATOM 0 HA LEU A 4 9.686 -2.084 -7.648 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.670 -4.274 -6.935 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.247 -2.606 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 4 8.470 -4.534 -9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.161 -4.462 -10.291 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.121 -5.098 -8.629 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.623 -3.420 -8.952 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.915 -2.915 -11.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.429 -1.740 -9.775 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.119 -2.290 -9.868 1.00 0.00 H new ATOM 70 N PRO A 5 9.387 -1.231 -5.172 1.00 0.00 N ATOM 71 CA PRO A 5 9.061 -0.770 -3.791 1.00 0.00 C ATOM 72 C PRO A 5 7.650 -1.166 -3.251 1.00 0.00 C ATOM 73 O PRO A 5 6.825 -1.709 -3.985 1.00 0.00 O ATOM 74 CB PRO A 5 9.197 0.766 -3.926 1.00 0.00 C ATOM 75 CG PRO A 5 10.157 0.998 -5.089 1.00 0.00 C ATOM 76 CD PRO A 5 9.818 -0.131 -6.057 1.00 0.00 C ATOM 0 HA PRO A 5 9.716 -1.242 -3.059 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.229 1.229 -4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.583 1.207 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.007 1.977 -5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.197 0.952 -4.767 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.028 0.159 -6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.681 -0.416 -6.659 1.00 0.00 H new ATOM 84 N GLN A 6 7.375 -0.865 -1.972 1.00 0.00 N ATOM 85 CA GLN A 6 6.006 -0.917 -1.398 1.00 0.00 C ATOM 86 C GLN A 6 5.333 0.480 -1.551 1.00 0.00 C ATOM 87 O GLN A 6 5.964 1.533 -1.395 1.00 0.00 O ATOM 88 CB GLN A 6 6.104 -1.389 0.076 1.00 0.00 C ATOM 89 CG GLN A 6 4.781 -1.792 0.769 1.00 0.00 C ATOM 90 CD GLN A 6 4.129 -3.092 0.256 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.788 -4.092 -0.028 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.812 -3.122 0.157 1.00 0.00 N ATOM 0 H GLN A 6 8.088 -0.578 -1.302 1.00 0.00 H new ATOM 0 HA GLN A 6 5.376 -1.631 -1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.781 -2.242 0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.563 -0.590 0.659 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.969 -1.898 1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.067 -0.977 0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.264 -2.294 0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.343 -3.973 -0.154 1.00 0.00 H new ATOM 101 N CYS A 7 4.031 0.451 -1.868 1.00 0.00 N ATOM 102 CA CYS A 7 3.250 1.667 -2.224 1.00 0.00 C ATOM 103 C CYS A 7 3.022 2.658 -1.038 1.00 0.00 C ATOM 104 O CYS A 7 3.057 2.281 0.139 1.00 0.00 O ATOM 105 CB CYS A 7 1.886 1.233 -2.812 1.00 0.00 C ATOM 106 SG CYS A 7 2.024 0.449 -4.431 1.00 0.00 S ATOM 0 H CYS A 7 3.482 -0.408 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 7 3.844 2.215 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.404 0.542 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.239 2.106 -2.893 1.00 0.00 H new ATOM 111 N GLN A 8 2.775 3.931 -1.395 1.00 0.00 N ATOM 112 CA GLN A 8 2.422 5.021 -0.437 1.00 0.00 C ATOM 113 C GLN A 8 0.921 5.457 -0.498 1.00 0.00 C ATOM 114 O GLN A 8 0.318 5.672 0.558 1.00 0.00 O ATOM 115 CB GLN A 8 3.408 6.218 -0.612 1.00 0.00 C ATOM 116 CG GLN A 8 3.301 7.049 -1.920 1.00 0.00 C ATOM 117 CD GLN A 8 4.451 8.048 -2.126 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.576 9.040 -1.409 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.304 7.826 -3.114 1.00 0.00 N ATOM 0 H GLN A 8 2.812 4.246 -2.364 1.00 0.00 H new ATOM 0 HA GLN A 8 2.538 4.620 0.570 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.267 6.896 0.230 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.424 5.830 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.270 6.367 -2.769 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.357 7.594 -1.915 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.196 7.002 -3.706 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.069 8.479 -3.284 1.00 0.00 H new ATOM 128 N GLY A 9 0.337 5.611 -1.706 1.00 0.00 N ATOM 129 CA GLY A 9 -1.011 6.185 -1.904 1.00 0.00 C ATOM 130 C GLY A 9 -0.919 7.322 -2.927 1.00 0.00 C ATOM 131 O GLY A 9 -0.527 8.439 -2.581 1.00 0.00 O ATOM 0 H GLY A 9 0.792 5.338 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.700 5.417 -2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.404 6.559 -0.959 1.00 0.00 H new ATOM 135 N ASP A 10 -1.234 6.992 -4.194 1.00 0.00 N ATOM 136 CA ASP A 10 -0.940 7.839 -5.392 1.00 0.00 C ATOM 137 C ASP A 10 0.606 8.017 -5.557 1.00 0.00 C ATOM 138 O ASP A 10 1.197 8.961 -5.022 1.00 0.00 O ATOM 139 CB ASP A 10 -1.757 9.166 -5.391 1.00 0.00 C ATOM 140 CG ASP A 10 -1.771 9.900 -6.740 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.813 10.649 -7.032 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.741 9.726 -7.511 1.00 0.00 O ATOM 0 H ASP A 10 -1.707 6.120 -4.430 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.284 7.324 -6.289 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.784 8.947 -5.099 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.346 9.832 -4.632 1.00 0.00 H new ATOM 147 N ASP A 11 1.245 7.061 -6.251 1.00 0.00 N ATOM 148 CA ASP A 11 2.722 6.896 -6.239 1.00 0.00 C ATOM 149 C ASP A 11 3.431 7.671 -7.388 1.00 0.00 C ATOM 150 O ASP A 11 2.830 8.058 -8.395 1.00 0.00 O ATOM 151 CB ASP A 11 3.028 5.371 -6.323 1.00 0.00 C ATOM 152 CG ASP A 11 2.867 4.618 -4.998 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.724 4.273 -4.624 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.893 4.370 -4.329 1.00 0.00 O ATOM 0 H ASP A 11 0.762 6.380 -6.836 1.00 0.00 H new ATOM 0 HA ASP A 11 3.116 7.323 -5.317 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.368 4.921 -7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.049 5.237 -6.681 1.00 0.00 H new ATOM 159 N GLN A 12 4.755 7.845 -7.214 1.00 0.00 N ATOM 160 CA GLN A 12 5.672 8.319 -8.290 1.00 0.00 C ATOM 161 C GLN A 12 6.071 7.190 -9.297 1.00 0.00 C ATOM 162 O GLN A 12 6.026 7.440 -10.505 1.00 0.00 O ATOM 163 CB GLN A 12 6.942 8.966 -7.667 1.00 0.00 C ATOM 164 CG GLN A 12 6.694 10.290 -6.905 1.00 0.00 C ATOM 165 CD GLN A 12 7.983 10.913 -6.346 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.693 11.645 -7.035 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.317 10.645 -5.093 1.00 0.00 N ATOM 0 H GLN A 12 5.227 7.664 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 12 5.125 9.067 -8.864 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.398 8.250 -6.983 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.664 9.151 -8.462 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.213 11.003 -7.574 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.001 10.106 -6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.725 10.038 -4.526 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.166 11.046 -4.695 1.00 0.00 H new ATOM 176 N GLU A 13 6.459 5.983 -8.823 1.00 0.00 N ATOM 177 CA GLU A 13 6.830 4.827 -9.693 1.00 0.00 C ATOM 178 C GLU A 13 5.986 3.563 -9.320 1.00 0.00 C ATOM 179 O GLU A 13 5.253 3.525 -8.323 1.00 0.00 O ATOM 180 CB GLU A 13 8.357 4.538 -9.578 1.00 0.00 C ATOM 181 CG GLU A 13 9.299 5.672 -10.042 1.00 0.00 C ATOM 182 CD GLU A 13 10.777 5.285 -9.945 1.00 0.00 C ATOM 183 OE1 GLU A 13 11.391 5.505 -8.878 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.331 4.758 -10.935 1.00 0.00 O ATOM 0 H GLU A 13 6.526 5.776 -7.826 1.00 0.00 H new ATOM 0 HA GLU A 13 6.607 5.081 -10.729 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.585 4.306 -8.538 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.582 3.645 -10.160 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.063 5.936 -11.073 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.119 6.560 -9.436 1.00 0.00 H new ATOM 191 N LYS A 14 6.110 2.504 -10.149 1.00 0.00 N ATOM 192 CA LYS A 14 5.358 1.226 -9.985 1.00 0.00 C ATOM 193 C LYS A 14 5.785 0.481 -8.679 1.00 0.00 C ATOM 194 O LYS A 14 6.976 0.381 -8.365 1.00 0.00 O ATOM 195 CB LYS A 14 5.573 0.368 -11.264 1.00 0.00 C ATOM 196 CG LYS A 14 4.745 -0.937 -11.310 1.00 0.00 C ATOM 197 CD LYS A 14 4.773 -1.641 -12.678 1.00 0.00 C ATOM 198 CE LYS A 14 3.946 -2.940 -12.678 1.00 0.00 C ATOM 199 NZ LYS A 14 3.932 -3.574 -14.008 1.00 0.00 N ATOM 0 H LYS A 14 6.735 2.504 -10.955 1.00 0.00 H new ATOM 0 HA LYS A 14 4.292 1.426 -9.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.324 0.972 -12.137 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.630 0.115 -11.342 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.122 -1.623 -10.551 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.711 -0.710 -11.049 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.386 -0.965 -13.441 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.804 -1.868 -12.947 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.359 -3.635 -11.947 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.924 -2.722 -12.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.366 -4.446 -13.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.515 -2.919 -14.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.905 -3.805 -14.293 1.00 0.00 H new ATOM 213 N CYS A 15 4.788 0.010 -7.911 1.00 0.00 N ATOM 214 CA CYS A 15 4.993 -0.494 -6.528 1.00 0.00 C ATOM 215 C CYS A 15 3.964 -1.609 -6.166 1.00 0.00 C ATOM 216 O CYS A 15 2.930 -1.796 -6.815 1.00 0.00 O ATOM 217 CB CYS A 15 4.888 0.708 -5.553 1.00 0.00 C ATOM 218 SG CYS A 15 3.252 1.458 -5.639 1.00 0.00 S ATOM 0 H CYS A 15 3.818 -0.035 -8.223 1.00 0.00 H new ATOM 0 HA CYS A 15 5.980 -0.949 -6.448 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.088 0.375 -4.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.647 1.450 -5.800 1.00 0.00 H new ATOM 223 N LEU A 16 4.252 -2.322 -5.063 1.00 0.00 N ATOM 224 CA LEU A 16 3.372 -3.374 -4.491 1.00 0.00 C ATOM 225 C LEU A 16 2.175 -2.736 -3.736 1.00 0.00 C ATOM 226 O LEU A 16 2.365 -2.049 -2.727 1.00 0.00 O ATOM 227 CB LEU A 16 4.183 -4.243 -3.485 1.00 0.00 C ATOM 228 CG LEU A 16 5.301 -5.156 -4.052 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.191 -5.666 -2.901 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.729 -6.340 -4.854 1.00 0.00 C ATOM 0 H LEU A 16 5.112 -2.187 -4.532 1.00 0.00 H new ATOM 0 HA LEU A 16 2.997 -3.988 -5.310 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.637 -3.573 -2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.478 -4.874 -2.944 1.00 0.00 H new ATOM 0 HG LEU A 16 5.901 -4.561 -4.741 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.975 -6.307 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.644 -4.818 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.584 -6.234 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.547 -6.953 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.093 -6.944 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.142 -5.963 -5.691 1.00 0.00 H new ATOM 242 N CYS A 17 0.948 -2.988 -4.221 1.00 0.00 N ATOM 243 CA CYS A 17 -0.295 -2.534 -3.547 1.00 0.00 C ATOM 244 C CYS A 17 -0.825 -3.705 -2.678 1.00 0.00 C ATOM 245 O CYS A 17 -1.595 -4.553 -3.142 1.00 0.00 O ATOM 246 CB CYS A 17 -1.293 -2.031 -4.611 1.00 0.00 C ATOM 247 SG CYS A 17 -2.424 -0.859 -3.854 1.00 0.00 S ATOM 0 H CYS A 17 0.783 -3.507 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.121 -1.691 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.757 -1.558 -5.434 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.848 -2.870 -5.032 1.00 0.00 H new ATOM 252 N ASN A 18 -0.310 -3.767 -1.430 1.00 0.00 N ATOM 253 CA ASN A 18 -0.390 -4.944 -0.518 1.00 0.00 C ATOM 254 C ASN A 18 0.572 -6.064 -1.029 1.00 0.00 C ATOM 255 O ASN A 18 1.730 -6.132 -0.608 1.00 0.00 O ATOM 256 CB ASN A 18 -1.855 -5.360 -0.159 1.00 0.00 C ATOM 257 CG ASN A 18 -1.978 -6.337 1.026 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.381 -6.156 2.087 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.774 -7.382 0.882 1.00 0.00 N ATOM 0 H ASN A 18 0.188 -2.981 -1.012 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.018 -4.674 0.470 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.427 -4.461 0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.314 -5.816 -1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.895 -8.041 1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.268 -7.530 0.002 1.00 0.00 H new ATOM 266 N LYS A 19 0.079 -6.897 -1.954 1.00 0.00 N ATOM 267 CA LYS A 19 0.857 -7.952 -2.659 1.00 0.00 C ATOM 268 C LYS A 19 0.946 -7.751 -4.210 1.00 0.00 C ATOM 269 O LYS A 19 1.867 -8.302 -4.820 1.00 0.00 O ATOM 270 CB LYS A 19 0.230 -9.346 -2.367 1.00 0.00 C ATOM 271 CG LYS A 19 0.151 -9.747 -0.875 1.00 0.00 C ATOM 272 CD LYS A 19 -0.246 -11.217 -0.608 1.00 0.00 C ATOM 273 CE LYS A 19 -1.674 -11.636 -1.021 1.00 0.00 C ATOM 274 NZ LYS A 19 -2.731 -10.971 -0.234 1.00 0.00 N ATOM 0 H LYS A 19 -0.897 -6.864 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 19 1.874 -7.883 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.777 -9.365 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.809 -10.102 -2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.120 -9.560 -0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.569 -9.097 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.462 -11.861 -1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.129 -11.413 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.820 -11.409 -2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.774 -12.716 -0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.663 -11.296 -0.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.615 -11.207 0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.660 -9.941 -0.358 1.00 0.00 H new ATOM 288 N ASP A 20 -0.003 -7.036 -4.856 1.00 0.00 N ATOM 289 CA ASP A 20 -0.175 -7.045 -6.334 1.00 0.00 C ATOM 290 C ASP A 20 0.544 -5.826 -6.971 1.00 0.00 C ATOM 291 O ASP A 20 0.314 -4.680 -6.572 1.00 0.00 O ATOM 292 CB ASP A 20 -1.688 -7.011 -6.688 1.00 0.00 C ATOM 293 CG ASP A 20 -2.464 -8.288 -6.324 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.472 -9.243 -7.132 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.061 -8.340 -5.225 1.00 0.00 O ATOM 0 H ASP A 20 -0.672 -6.437 -4.372 1.00 0.00 H new ATOM 0 HA ASP A 20 0.268 -7.958 -6.732 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.148 -6.165 -6.177 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.793 -6.832 -7.758 1.00 0.00 H new ATOM 300 N GLU A 21 1.374 -6.081 -8.001 1.00 0.00 N ATOM 301 CA GLU A 21 2.127 -5.025 -8.727 1.00 0.00 C ATOM 302 C GLU A 21 1.193 -4.047 -9.505 1.00 0.00 C ATOM 303 O GLU A 21 0.326 -4.469 -10.277 1.00 0.00 O ATOM 304 CB GLU A 21 3.199 -5.684 -9.632 1.00 0.00 C ATOM 305 CG GLU A 21 2.744 -6.612 -10.784 1.00 0.00 C ATOM 306 CD GLU A 21 3.934 -7.213 -11.540 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.479 -6.543 -12.445 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.334 -8.356 -11.227 1.00 0.00 O ATOM 0 H GLU A 21 1.545 -7.021 -8.357 1.00 0.00 H new ATOM 0 HA GLU A 21 2.637 -4.398 -7.995 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.796 -4.884 -10.071 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.863 -6.261 -8.988 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.127 -7.415 -10.381 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.120 -6.049 -11.478 1.00 0.00 H new ATOM 315 N CYS A 22 1.353 -2.745 -9.215 1.00 0.00 N ATOM 316 CA CYS A 22 0.332 -1.715 -9.521 1.00 0.00 C ATOM 317 C CYS A 22 1.036 -0.412 -10.008 1.00 0.00 C ATOM 318 O CYS A 22 1.770 0.179 -9.206 1.00 0.00 O ATOM 319 CB CYS A 22 -0.504 -1.448 -8.255 1.00 0.00 C ATOM 320 SG CYS A 22 -1.953 -0.477 -8.677 1.00 0.00 S ATOM 0 H CYS A 22 2.188 -2.372 -8.764 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.330 -2.063 -10.314 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.807 -2.392 -7.802 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.097 -0.919 -7.516 1.00 0.00 H new ATOM 325 N PRO A 23 0.840 0.097 -11.261 1.00 0.00 N ATOM 326 CA PRO A 23 1.491 1.350 -11.734 1.00 0.00 C ATOM 327 C PRO A 23 1.149 2.671 -10.958 1.00 0.00 C ATOM 328 O PRO A 23 0.154 2.684 -10.222 1.00 0.00 O ATOM 329 CB PRO A 23 1.057 1.427 -13.209 1.00 0.00 C ATOM 330 CG PRO A 23 0.735 -0.007 -13.618 1.00 0.00 C ATOM 331 CD PRO A 23 0.158 -0.631 -12.349 1.00 0.00 C ATOM 0 HA PRO A 23 2.566 1.292 -11.566 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.187 2.073 -13.328 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.851 1.843 -13.830 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.019 -0.037 -14.439 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.627 -0.536 -13.954 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.924 -0.507 -12.298 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.358 -1.701 -12.302 1.00 0.00 H new ATOM 339 N PRO A 24 1.919 3.794 -11.096 1.00 0.00 N ATOM 340 CA PRO A 24 1.733 5.027 -10.285 1.00 0.00 C ATOM 341 C PRO A 24 0.354 5.730 -10.422 1.00 0.00 C ATOM 342 O PRO A 24 -0.186 5.861 -11.525 1.00 0.00 O ATOM 343 CB PRO A 24 2.903 5.925 -10.741 1.00 0.00 C ATOM 344 CG PRO A 24 3.446 5.324 -12.036 1.00 0.00 C ATOM 345 CD PRO A 24 3.180 3.834 -11.859 1.00 0.00 C ATOM 0 HA PRO A 24 1.738 4.792 -9.221 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.564 6.948 -10.903 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.680 5.964 -9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.935 5.724 -12.912 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.508 5.532 -12.163 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.084 3.327 -12.819 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.990 3.344 -11.320 1.00 0.00 H new ATOM 353 N GLY A 25 -0.201 6.143 -9.268 1.00 0.00 N ATOM 354 CA GLY A 25 -1.588 6.657 -9.185 1.00 0.00 C ATOM 355 C GLY A 25 -2.630 5.638 -8.669 1.00 0.00 C ATOM 356 O GLY A 25 -3.342 5.928 -7.704 1.00 0.00 O ATOM 0 H GLY A 25 0.290 6.132 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.598 7.528 -8.530 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.894 6.998 -10.174 1.00 0.00 H new ATOM 360 N GLN A 26 -2.721 4.467 -9.329 1.00 0.00 N ATOM 361 CA GLN A 26 -3.748 3.421 -9.057 1.00 0.00 C ATOM 362 C GLN A 26 -3.834 2.830 -7.614 1.00 0.00 C ATOM 363 O GLN A 26 -4.935 2.429 -7.230 1.00 0.00 O ATOM 364 CB GLN A 26 -3.534 2.260 -10.073 1.00 0.00 C ATOM 365 CG GLN A 26 -3.884 2.593 -11.540 1.00 0.00 C ATOM 366 CD GLN A 26 -3.592 1.425 -12.497 1.00 0.00 C ATOM 367 OE1 GLN A 26 -4.147 0.333 -12.381 1.00 0.00 O ATOM 368 NE2 GLN A 26 -2.713 1.622 -13.464 1.00 0.00 N ATOM 0 H GLN A 26 -2.078 4.210 -10.078 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.699 3.942 -9.167 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.491 1.947 -10.028 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.136 1.408 -9.758 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.939 2.858 -11.607 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.315 3.468 -11.856 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.254 2.528 -13.559 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.494 0.868 -14.115 1.00 0.00 H new ATOM 377 N CYS A 27 -2.741 2.756 -6.821 1.00 0.00 N ATOM 378 CA CYS A 27 -2.774 2.120 -5.476 1.00 0.00 C ATOM 379 C CYS A 27 -3.542 2.986 -4.435 1.00 0.00 C ATOM 380 O CYS A 27 -3.095 4.069 -4.042 1.00 0.00 O ATOM 381 CB CYS A 27 -1.341 1.821 -4.999 1.00 0.00 C ATOM 382 SG CYS A 27 -1.411 0.827 -3.495 1.00 0.00 S ATOM 0 H CYS A 27 -1.827 3.126 -7.084 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.321 1.181 -5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.790 1.290 -5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.806 2.752 -4.809 1.00 0.00 H new ATOM 387 N ARG A 28 -4.713 2.477 -4.021 1.00 0.00 N ATOM 388 CA ARG A 28 -5.633 3.160 -3.074 1.00 0.00 C ATOM 389 C ARG A 28 -5.454 2.579 -1.646 1.00 0.00 C ATOM 390 O ARG A 28 -5.163 1.392 -1.484 1.00 0.00 O ATOM 391 CB ARG A 28 -7.103 2.958 -3.539 1.00 0.00 C ATOM 392 CG ARG A 28 -7.484 3.393 -4.972 1.00 0.00 C ATOM 393 CD ARG A 28 -7.126 4.842 -5.349 1.00 0.00 C ATOM 394 NE ARG A 28 -7.511 5.094 -6.756 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.063 6.122 -7.502 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.255 7.078 -7.046 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.452 6.190 -8.762 1.00 0.00 N ATOM 0 H ARG A 28 -5.059 1.570 -4.333 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.400 4.225 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.341 1.899 -3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.748 3.497 -2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.994 2.722 -5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.558 3.259 -5.099 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.642 5.539 -4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.057 5.010 -5.217 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.163 4.442 -7.192 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.938 7.059 -6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.953 7.829 -7.666 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.074 5.477 -9.143 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.131 6.956 -9.354 1.00 0.00 H new ATOM 411 N PHE A 29 -5.633 3.424 -0.614 1.00 0.00 N ATOM 412 CA PHE A 29 -5.385 3.040 0.803 1.00 0.00 C ATOM 413 C PHE A 29 -6.704 3.270 1.615 1.00 0.00 C ATOM 414 O PHE A 29 -6.880 4.372 2.148 1.00 0.00 O ATOM 415 CB PHE A 29 -4.154 3.821 1.365 1.00 0.00 C ATOM 416 CG PHE A 29 -2.779 3.195 1.042 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.272 3.211 -0.263 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.031 2.580 2.055 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.057 2.601 -0.554 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.804 1.988 1.764 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.321 1.997 0.459 1.00 0.00 C ATOM 0 H PHE A 29 -5.951 4.386 -0.729 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.127 1.984 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.176 4.836 0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.256 3.899 2.447 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.828 3.700 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.408 2.565 3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.685 2.596 -1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.228 1.523 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.628 1.534 0.233 1.00 0.00 H new ATOM 431 N PRO A 30 -7.638 2.279 1.766 1.00 0.00 N ATOM 432 CA PRO A 30 -8.858 2.427 2.605 1.00 0.00 C ATOM 433 C PRO A 30 -8.579 2.322 4.139 1.00 0.00 C ATOM 434 O PRO A 30 -7.624 1.676 4.585 1.00 0.00 O ATOM 435 CB PRO A 30 -9.753 1.291 2.070 1.00 0.00 C ATOM 436 CG PRO A 30 -8.785 0.210 1.589 1.00 0.00 C ATOM 437 CD PRO A 30 -7.608 1.001 1.026 1.00 0.00 C ATOM 0 HA PRO A 30 -9.315 3.414 2.528 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.413 0.910 2.849 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.389 1.641 1.256 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.475 -0.442 2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.240 -0.425 0.829 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.666 0.475 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.713 1.160 -0.047 1.00 0.00 H new ATOM 445 N ARG A 31 -9.443 2.982 4.931 1.00 0.00 N ATOM 446 CA ARG A 31 -9.222 3.196 6.388 1.00 0.00 C ATOM 447 C ARG A 31 -9.546 1.932 7.258 1.00 0.00 C ATOM 448 O ARG A 31 -10.115 0.937 6.790 1.00 0.00 O ATOM 449 CB ARG A 31 -10.062 4.454 6.785 1.00 0.00 C ATOM 450 CG ARG A 31 -9.536 5.256 7.998 1.00 0.00 C ATOM 451 CD ARG A 31 -10.369 6.520 8.281 1.00 0.00 C ATOM 452 NE ARG A 31 -9.830 7.263 9.446 1.00 0.00 N ATOM 453 CZ ARG A 31 -10.356 8.404 9.932 1.00 0.00 C ATOM 454 NH1 ARG A 31 -11.429 9.007 9.421 1.00 0.00 N ATOM 455 NH2 ARG A 31 -9.774 8.960 10.979 1.00 0.00 N ATOM 0 H ARG A 31 -10.315 3.385 4.588 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.165 3.368 6.589 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.111 5.122 5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.082 4.134 6.999 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.542 4.617 8.881 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.500 5.542 7.818 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.368 7.165 7.402 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.406 6.242 8.471 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.005 6.884 9.911 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.903 8.605 8.613 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.776 9.871 9.838 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.951 8.525 11.396 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.148 9.824 11.371 1.00 0.00 H new ATOM 469 N GLY A 32 -9.144 1.987 8.540 1.00 0.00 N ATOM 470 CA GLY A 32 -9.482 0.950 9.541 1.00 0.00 C ATOM 471 C GLY A 32 -8.610 -0.312 9.443 1.00 0.00 C ATOM 472 O GLY A 32 -7.378 -0.227 9.459 1.00 0.00 O ATOM 0 H GLY A 32 -8.577 2.748 8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.380 1.375 10.540 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.528 0.668 9.420 1.00 0.00 H new ATOM 476 N ASP A 33 -9.278 -1.470 9.324 1.00 0.00 N ATOM 477 CA ASP A 33 -8.613 -2.744 8.937 1.00 0.00 C ATOM 478 C ASP A 33 -9.062 -3.133 7.493 1.00 0.00 C ATOM 479 O ASP A 33 -9.719 -4.157 7.279 1.00 0.00 O ATOM 480 CB ASP A 33 -8.916 -3.800 10.038 1.00 0.00 C ATOM 481 CG ASP A 33 -8.100 -5.097 9.919 1.00 0.00 C ATOM 482 OD1 ASP A 33 -6.915 -5.103 10.319 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.641 -6.110 9.425 1.00 0.00 O ATOM 0 H ASP A 33 -10.281 -1.560 9.489 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.527 -2.660 8.887 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.725 -3.354 11.014 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.977 -4.049 10.003 1.00 0.00 H new ATOM 488 N ALA A 34 -8.665 -2.305 6.505 1.00 0.00 N ATOM 489 CA ALA A 34 -8.891 -2.571 5.066 1.00 0.00 C ATOM 490 C ALA A 34 -7.545 -2.375 4.322 1.00 0.00 C ATOM 491 O ALA A 34 -6.866 -1.348 4.447 1.00 0.00 O ATOM 492 CB ALA A 34 -9.985 -1.638 4.524 1.00 0.00 C ATOM 0 H ALA A 34 -8.176 -1.428 6.682 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.237 -3.593 4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.144 -1.841 3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.913 -1.809 5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.675 -0.601 4.652 1.00 0.00 H new ATOM 498 N ASP A 35 -7.178 -3.402 3.545 1.00 0.00 N ATOM 499 CA ASP A 35 -5.842 -3.510 2.895 1.00 0.00 C ATOM 500 C ASP A 35 -5.750 -2.704 1.552 1.00 0.00 C ATOM 501 O ASP A 35 -6.776 -2.562 0.873 1.00 0.00 O ATOM 502 CB ASP A 35 -5.499 -5.002 2.630 1.00 0.00 C ATOM 503 CG ASP A 35 -5.163 -5.823 3.884 1.00 0.00 C ATOM 504 OD1 ASP A 35 -3.976 -5.868 4.277 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.085 -6.423 4.479 1.00 0.00 O ATOM 0 H ASP A 35 -7.793 -4.190 3.342 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.120 -3.073 3.585 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.344 -5.469 2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.652 -5.049 1.946 1.00 0.00 H new ATOM 510 N PRO A 36 -4.559 -2.192 1.106 1.00 0.00 N ATOM 511 CA PRO A 36 -4.451 -1.355 -0.114 1.00 0.00 C ATOM 512 C PRO A 36 -4.621 -2.143 -1.445 1.00 0.00 C ATOM 513 O PRO A 36 -3.950 -3.152 -1.682 1.00 0.00 O ATOM 514 CB PRO A 36 -3.077 -0.677 0.039 1.00 0.00 C ATOM 515 CG PRO A 36 -2.267 -1.553 0.992 1.00 0.00 C ATOM 516 CD PRO A 36 -3.301 -2.245 1.879 1.00 0.00 C ATOM 0 HA PRO A 36 -5.264 -0.633 -0.190 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.578 -0.589 -0.926 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.184 0.332 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.668 -2.281 0.445 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.577 -0.954 1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.012 -3.274 2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.404 -1.736 2.837 1.00 0.00 H new ATOM 524 N TYR A 37 -5.555 -1.660 -2.283 1.00 0.00 N ATOM 525 CA TYR A 37 -5.982 -2.346 -3.533 1.00 0.00 C ATOM 526 C TYR A 37 -5.539 -1.549 -4.793 1.00 0.00 C ATOM 527 O TYR A 37 -5.568 -0.314 -4.811 1.00 0.00 O ATOM 528 CB TYR A 37 -7.523 -2.593 -3.502 1.00 0.00 C ATOM 529 CG TYR A 37 -8.461 -1.364 -3.507 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.855 -0.785 -4.719 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.897 -0.798 -2.304 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.659 0.350 -4.728 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.711 0.333 -2.314 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.093 0.906 -3.526 1.00 0.00 C ATOM 535 OH TYR A 37 -10.863 2.040 -3.536 1.00 0.00 O ATOM 0 H TYR A 37 -6.042 -0.779 -2.119 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.488 -3.316 -3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.778 -3.210 -4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.748 -3.180 -2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.533 -1.222 -5.653 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.601 -1.240 -1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.947 0.800 -5.666 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.046 0.766 -1.383 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.081 2.296 -2.615 1.00 0.00 H new ATOM 545 N CYS A 38 -5.203 -2.276 -5.873 1.00 0.00 N ATOM 546 CA CYS A 38 -4.905 -1.664 -7.193 1.00 0.00 C ATOM 547 C CYS A 38 -6.218 -1.354 -7.967 1.00 0.00 C ATOM 548 O CYS A 38 -7.104 -2.209 -8.077 1.00 0.00 O ATOM 549 CB CYS A 38 -3.999 -2.622 -7.988 1.00 0.00 C ATOM 550 SG CYS A 38 -3.304 -1.752 -9.400 1.00 0.00 S ATOM 0 H CYS A 38 -5.129 -3.293 -5.864 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.387 -0.716 -7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.200 -2.998 -7.349 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.572 -3.486 -8.325 1.00 0.00 H new ATOM 555 N GLU A 39 -6.333 -0.118 -8.489 1.00 0.00 N ATOM 556 CA GLU A 39 -7.582 0.377 -9.125 1.00 0.00 C ATOM 557 C GLU A 39 -7.652 -0.085 -10.600 1.00 0.00 C ATOM 558 O GLU A 39 -6.912 0.448 -11.457 1.00 0.00 O ATOM 559 CB GLU A 39 -7.652 1.922 -8.969 1.00 0.00 C ATOM 560 CG GLU A 39 -9.005 2.582 -9.317 1.00 0.00 C ATOM 561 CD GLU A 39 -10.099 2.342 -8.271 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.187 3.125 -7.299 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.872 1.368 -8.413 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.459 -0.992 -10.900 1.00 0.00 O ATOM 0 H GLU A 39 -5.575 0.564 -8.485 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.456 -0.045 -8.630 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.403 2.174 -7.938 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.882 2.365 -9.600 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.856 3.655 -9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.347 2.202 -10.280 1.00 0.00 H new TER 571 GLU A 39