USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.171 X(o=0.17,f=-0.049) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0.17) 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=-0.027) 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=-0.23) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.942 -11.191 -13.745 1.00 0.00 N ATOM 2 CA ALA A 1 10.224 -10.924 -12.482 1.00 0.00 C ATOM 3 C ALA A 1 10.381 -9.419 -12.097 1.00 0.00 C ATOM 4 O ALA A 1 11.509 -9.025 -11.776 1.00 0.00 O ATOM 5 CB ALA A 1 10.748 -11.857 -11.376 1.00 0.00 C ATOM 0 H1 ALA A 1 10.836 -12.194 -13.999 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.545 -10.598 -14.502 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.951 -10.969 -13.624 1.00 0.00 H new ATOM 0 HA ALA A 1 9.161 -11.127 -12.608 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.215 -11.655 -10.447 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.587 -12.895 -11.669 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.814 -11.683 -11.228 1.00 0.00 H new ATOM 13 N PRO A 2 9.319 -8.553 -12.082 1.00 0.00 N ATOM 14 CA PRO A 2 9.439 -7.115 -11.710 1.00 0.00 C ATOM 15 C PRO A 2 9.963 -6.838 -10.270 1.00 0.00 C ATOM 16 O PRO A 2 9.396 -7.329 -9.288 1.00 0.00 O ATOM 17 CB PRO A 2 8.002 -6.586 -11.899 1.00 0.00 C ATOM 18 CG PRO A 2 7.368 -7.512 -12.934 1.00 0.00 C ATOM 19 CD PRO A 2 7.990 -8.876 -12.640 1.00 0.00 C ATOM 0 HA PRO A 2 10.191 -6.621 -12.325 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.448 -6.607 -10.960 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.005 -5.552 -12.245 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.283 -7.538 -12.834 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.587 -7.184 -13.950 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.388 -9.444 -11.931 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.073 -9.479 -13.544 1.00 0.00 H new ATOM 27 N ARG A 3 11.047 -6.046 -10.171 1.00 0.00 N ATOM 28 CA ARG A 3 11.682 -5.686 -8.880 1.00 0.00 C ATOM 29 C ARG A 3 11.130 -4.302 -8.433 1.00 0.00 C ATOM 30 O ARG A 3 11.600 -3.250 -8.880 1.00 0.00 O ATOM 31 CB ARG A 3 13.224 -5.681 -9.053 1.00 0.00 C ATOM 32 CG ARG A 3 13.872 -7.081 -9.206 1.00 0.00 C ATOM 33 CD ARG A 3 15.403 -7.071 -9.390 1.00 0.00 C ATOM 34 NE ARG A 3 16.126 -6.663 -8.159 1.00 0.00 N ATOM 35 CZ ARG A 3 17.464 -6.533 -8.068 1.00 0.00 C ATOM 36 NH1 ARG A 3 18.305 -6.761 -9.076 1.00 0.00 N ATOM 37 NH2 ARG A 3 17.972 -6.156 -6.910 1.00 0.00 N ATOM 0 H ARG A 3 11.511 -5.635 -10.981 1.00 0.00 H new ATOM 0 HA ARG A 3 11.446 -6.413 -8.103 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.474 -5.084 -9.930 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.669 -5.184 -8.191 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.630 -7.675 -8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.421 -7.582 -10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 3 15.735 -8.065 -9.689 1.00 0.00 H new ATOM 0 HD3 ARG A 3 15.663 -6.391 -10.201 1.00 0.00 H new ATOM 0 HE ARG A 3 15.572 -6.468 -7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 3 17.945 -7.053 -9.985 1.00 0.00 H new ATOM 0 HH12 ARG A 3 19.309 -6.643 -8.939 1.00 0.00 H new ATOM 0 HH21 ARG A 3 17.356 -5.973 -6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.981 -6.048 -6.807 1.00 0.00 H new ATOM 51 N LEU A 4 10.089 -4.334 -7.581 1.00 0.00 N ATOM 52 CA LEU A 4 9.225 -3.157 -7.316 1.00 0.00 C ATOM 53 C LEU A 4 9.325 -2.704 -5.825 1.00 0.00 C ATOM 54 O LEU A 4 9.188 -3.562 -4.943 1.00 0.00 O ATOM 55 CB LEU A 4 7.756 -3.532 -7.647 1.00 0.00 C ATOM 56 CG LEU A 4 7.435 -3.920 -9.118 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.963 -4.330 -9.222 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.745 -2.816 -10.150 1.00 0.00 C ATOM 0 H LEU A 4 9.820 -5.167 -7.058 1.00 0.00 H new ATOM 0 HA LEU A 4 9.559 -2.329 -7.942 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.468 -4.366 -7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.122 -2.688 -7.374 1.00 0.00 H new ATOM 0 HG LEU A 4 8.095 -4.751 -9.367 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.733 -4.603 -10.252 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.776 -5.183 -8.570 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.331 -3.496 -8.918 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.492 -3.170 -11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.157 -1.928 -9.920 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.806 -2.569 -10.111 1.00 0.00 H new ATOM 70 N PRO A 5 9.453 -1.385 -5.483 1.00 0.00 N ATOM 71 CA PRO A 5 9.215 -0.865 -4.104 1.00 0.00 C ATOM 72 C PRO A 5 7.816 -1.185 -3.491 1.00 0.00 C ATOM 73 O PRO A 5 6.930 -1.693 -4.178 1.00 0.00 O ATOM 74 CB PRO A 5 9.409 0.658 -4.295 1.00 0.00 C ATOM 75 CG PRO A 5 10.302 0.815 -5.521 1.00 0.00 C ATOM 76 CD PRO A 5 9.860 -0.328 -6.430 1.00 0.00 C ATOM 0 HA PRO A 5 9.886 -1.338 -3.386 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.452 1.158 -4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.871 1.106 -3.415 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.162 1.785 -5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.358 0.737 -5.262 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.035 -0.030 -7.077 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.670 -0.661 -7.079 1.00 0.00 H new ATOM 84 N GLN A 6 7.620 -0.864 -2.203 1.00 0.00 N ATOM 85 CA GLN A 6 6.287 -0.890 -1.550 1.00 0.00 C ATOM 86 C GLN A 6 5.625 0.514 -1.682 1.00 0.00 C ATOM 87 O GLN A 6 6.268 1.551 -1.483 1.00 0.00 O ATOM 88 CB GLN A 6 6.468 -1.332 -0.072 1.00 0.00 C ATOM 89 CG GLN A 6 5.180 -1.737 0.681 1.00 0.00 C ATOM 90 CD GLN A 6 4.501 -3.034 0.199 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.144 -4.032 -0.127 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.181 -3.060 0.172 1.00 0.00 N ATOM 0 H GLN A 6 8.375 -0.579 -1.579 1.00 0.00 H new ATOM 0 HA GLN A 6 5.621 -1.606 -2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.158 -2.175 -0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.942 -0.517 0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.419 -1.846 1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.462 -0.921 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.649 -2.233 0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.693 -3.907 -0.119 1.00 0.00 H new ATOM 101 N CYS A 7 4.324 0.518 -2.015 1.00 0.00 N ATOM 102 CA CYS A 7 3.548 1.756 -2.297 1.00 0.00 C ATOM 103 C CYS A 7 3.368 2.695 -1.062 1.00 0.00 C ATOM 104 O CYS A 7 3.399 2.261 0.094 1.00 0.00 O ATOM 105 CB CYS A 7 2.153 1.356 -2.838 1.00 0.00 C ATOM 106 SG CYS A 7 2.199 0.610 -4.480 1.00 0.00 S ATOM 0 H CYS A 7 3.771 -0.335 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 7 4.122 2.324 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.691 0.655 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.517 2.241 -2.868 1.00 0.00 H new ATOM 111 N GLN A 8 3.155 3.990 -1.356 1.00 0.00 N ATOM 112 CA GLN A 8 2.868 5.041 -0.341 1.00 0.00 C ATOM 113 C GLN A 8 1.369 5.479 -0.388 1.00 0.00 C ATOM 114 O GLN A 8 0.701 5.439 0.650 1.00 0.00 O ATOM 115 CB GLN A 8 3.808 6.272 -0.517 1.00 0.00 C ATOM 116 CG GLN A 8 5.334 6.030 -0.391 1.00 0.00 C ATOM 117 CD GLN A 8 6.044 5.602 -1.691 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.297 4.423 -1.929 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.389 6.543 -2.557 1.00 0.00 N ATOM 0 H GLN A 8 3.176 4.348 -2.311 1.00 0.00 H new ATOM 0 HA GLN A 8 3.063 4.608 0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.616 6.704 -1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.524 7.021 0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.801 6.945 -0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.502 5.263 0.365 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.178 7.521 -2.358 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.865 6.290 -3.423 1.00 0.00 H new ATOM 128 N GLY A 9 0.856 5.906 -1.562 1.00 0.00 N ATOM 129 CA GLY A 9 -0.537 6.375 -1.724 1.00 0.00 C ATOM 130 C GLY A 9 -0.585 7.446 -2.819 1.00 0.00 C ATOM 131 O GLY A 9 -0.206 8.596 -2.583 1.00 0.00 O ATOM 0 H GLY A 9 1.398 5.935 -2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.186 5.540 -1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.908 6.783 -0.784 1.00 0.00 H new ATOM 135 N ASP A 10 -1.014 7.030 -4.026 1.00 0.00 N ATOM 136 CA ASP A 10 -0.891 7.817 -5.292 1.00 0.00 C ATOM 137 C ASP A 10 0.618 8.061 -5.632 1.00 0.00 C ATOM 138 O ASP A 10 1.198 9.087 -5.263 1.00 0.00 O ATOM 139 CB ASP A 10 -1.777 9.099 -5.279 1.00 0.00 C ATOM 140 CG ASP A 10 -1.965 9.749 -6.657 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.133 10.601 -7.043 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.939 9.405 -7.361 1.00 0.00 O ATOM 0 H ASP A 10 -1.464 6.125 -4.163 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.296 7.232 -6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.756 8.846 -4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.330 9.829 -4.604 1.00 0.00 H new ATOM 147 N ASP A 11 1.244 7.065 -6.280 1.00 0.00 N ATOM 148 CA ASP A 11 2.723 6.946 -6.358 1.00 0.00 C ATOM 149 C ASP A 11 3.329 7.629 -7.618 1.00 0.00 C ATOM 150 O ASP A 11 2.662 7.851 -8.633 1.00 0.00 O ATOM 151 CB ASP A 11 3.071 5.429 -6.330 1.00 0.00 C ATOM 152 CG ASP A 11 2.973 4.788 -4.939 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.861 4.387 -4.528 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.013 4.690 -4.253 1.00 0.00 O ATOM 0 H ASP A 11 0.748 6.318 -6.766 1.00 0.00 H new ATOM 0 HA ASP A 11 3.162 7.469 -5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.401 4.901 -7.009 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.083 5.293 -6.710 1.00 0.00 H new ATOM 159 N GLN A 12 4.641 7.915 -7.527 1.00 0.00 N ATOM 160 CA GLN A 12 5.477 8.327 -8.693 1.00 0.00 C ATOM 161 C GLN A 12 5.937 7.127 -9.585 1.00 0.00 C ATOM 162 O GLN A 12 5.906 7.266 -10.812 1.00 0.00 O ATOM 163 CB GLN A 12 6.712 9.139 -8.211 1.00 0.00 C ATOM 164 CG GLN A 12 6.386 10.520 -7.594 1.00 0.00 C ATOM 165 CD GLN A 12 7.638 11.285 -7.138 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.159 11.068 -6.044 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.150 12.194 -7.952 1.00 0.00 N ATOM 0 H GLN A 12 5.160 7.870 -6.650 1.00 0.00 H new ATOM 0 HA GLN A 12 4.842 8.953 -9.319 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.252 8.546 -7.473 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.384 9.285 -9.056 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.847 11.121 -8.326 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.720 10.383 -6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.715 12.370 -8.858 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.980 12.718 -7.674 1.00 0.00 H new ATOM 176 N GLU A 13 6.359 5.984 -8.998 1.00 0.00 N ATOM 177 CA GLU A 13 6.799 4.775 -9.754 1.00 0.00 C ATOM 178 C GLU A 13 5.816 3.576 -9.530 1.00 0.00 C ATOM 179 O GLU A 13 4.919 3.606 -8.679 1.00 0.00 O ATOM 180 CB GLU A 13 8.256 4.407 -9.330 1.00 0.00 C ATOM 181 CG GLU A 13 9.362 5.462 -9.583 1.00 0.00 C ATOM 182 CD GLU A 13 9.579 5.819 -11.058 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.312 5.086 -11.758 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.013 6.833 -11.524 1.00 0.00 O ATOM 0 H GLU A 13 6.406 5.867 -7.986 1.00 0.00 H new ATOM 0 HA GLU A 13 6.787 4.996 -10.821 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.248 4.176 -8.265 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.538 3.493 -9.852 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.111 6.371 -9.036 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.300 5.091 -9.171 1.00 0.00 H new ATOM 191 N LYS A 14 6.018 2.494 -10.313 1.00 0.00 N ATOM 192 CA LYS A 14 5.269 1.214 -10.159 1.00 0.00 C ATOM 193 C LYS A 14 5.730 0.474 -8.862 1.00 0.00 C ATOM 194 O LYS A 14 6.932 0.347 -8.601 1.00 0.00 O ATOM 195 CB LYS A 14 5.484 0.362 -11.441 1.00 0.00 C ATOM 196 CG LYS A 14 4.608 -0.909 -11.524 1.00 0.00 C ATOM 197 CD LYS A 14 4.819 -1.722 -12.818 1.00 0.00 C ATOM 198 CE LYS A 14 4.055 -3.060 -12.872 1.00 0.00 C ATOM 199 NZ LYS A 14 2.589 -2.905 -12.949 1.00 0.00 N ATOM 0 H LYS A 14 6.702 2.477 -11.070 1.00 0.00 H new ATOM 0 HA LYS A 14 4.201 1.400 -10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.282 0.984 -12.313 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.532 0.069 -11.495 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.824 -1.545 -10.666 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.559 -0.622 -11.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.515 -1.111 -13.668 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.884 -1.923 -12.935 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.397 -3.629 -13.737 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.303 -3.646 -11.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.142 -3.843 -12.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.250 -2.389 -12.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.341 -2.373 -13.807 1.00 0.00 H new ATOM 213 N CYS A 15 4.758 0.038 -8.041 1.00 0.00 N ATOM 214 CA CYS A 15 5.017 -0.442 -6.659 1.00 0.00 C ATOM 215 C CYS A 15 3.971 -1.518 -6.225 1.00 0.00 C ATOM 216 O CYS A 15 2.920 -1.713 -6.844 1.00 0.00 O ATOM 217 CB CYS A 15 5.019 0.784 -5.707 1.00 0.00 C ATOM 218 SG CYS A 15 3.415 1.604 -5.711 1.00 0.00 S ATOM 0 H CYS A 15 3.774 0.006 -8.308 1.00 0.00 H new ATOM 0 HA CYS A 15 5.990 -0.932 -6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.265 0.463 -4.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.792 1.488 -6.015 1.00 0.00 H new ATOM 223 N LEU A 16 4.275 -2.195 -5.105 1.00 0.00 N ATOM 224 CA LEU A 16 3.409 -3.241 -4.497 1.00 0.00 C ATOM 225 C LEU A 16 2.273 -2.588 -3.664 1.00 0.00 C ATOM 226 O LEU A 16 2.533 -1.924 -2.655 1.00 0.00 O ATOM 227 CB LEU A 16 4.262 -4.145 -3.561 1.00 0.00 C ATOM 228 CG LEU A 16 5.319 -5.070 -4.220 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.287 -5.607 -3.148 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.665 -6.232 -4.991 1.00 0.00 C ATOM 0 H LEU A 16 5.137 -2.036 -4.584 1.00 0.00 H new ATOM 0 HA LEU A 16 2.971 -3.837 -5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.778 -3.500 -2.850 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.580 -4.771 -2.986 1.00 0.00 H new ATOM 0 HG LEU A 16 5.878 -4.478 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.026 -6.256 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.793 -4.772 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.728 -6.174 -2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.440 -6.855 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.067 -6.832 -4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.024 -5.832 -5.777 1.00 0.00 H new ATOM 242 N CYS A 17 1.017 -2.803 -4.086 1.00 0.00 N ATOM 243 CA CYS A 17 -0.179 -2.297 -3.369 1.00 0.00 C ATOM 244 C CYS A 17 -0.713 -3.424 -2.447 1.00 0.00 C ATOM 245 O CYS A 17 -1.516 -4.261 -2.871 1.00 0.00 O ATOM 246 CB CYS A 17 -1.207 -1.811 -4.413 1.00 0.00 C ATOM 247 SG CYS A 17 -2.278 -0.592 -3.649 1.00 0.00 S ATOM 0 H CYS A 17 0.795 -3.330 -4.931 1.00 0.00 H new ATOM 0 HA CYS A 17 0.052 -1.445 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.695 -1.378 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.795 -2.651 -4.782 1.00 0.00 H new ATOM 252 N ASN A 18 -0.173 -3.473 -1.206 1.00 0.00 N ATOM 253 CA ASN A 18 -0.257 -4.644 -0.281 1.00 0.00 C ATOM 254 C ASN A 18 0.691 -5.781 -0.785 1.00 0.00 C ATOM 255 O ASN A 18 1.829 -5.893 -0.321 1.00 0.00 O ATOM 256 CB ASN A 18 -1.723 -5.051 0.080 1.00 0.00 C ATOM 257 CG ASN A 18 -1.853 -6.030 1.263 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.372 -5.780 2.367 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.518 -7.155 1.065 1.00 0.00 N ATOM 0 H ASN A 18 0.344 -2.690 -0.806 1.00 0.00 H new ATOM 0 HA ASN A 18 0.123 -4.362 0.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.289 -4.148 0.311 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.186 -5.502 -0.798 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.634 -7.820 1.830 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.915 -7.358 0.148 1.00 0.00 H new ATOM 266 N LYS A 19 0.213 -6.581 -1.749 1.00 0.00 N ATOM 267 CA LYS A 19 1.010 -7.608 -2.478 1.00 0.00 C ATOM 268 C LYS A 19 0.931 -7.532 -4.043 1.00 0.00 C ATOM 269 O LYS A 19 1.698 -8.243 -4.700 1.00 0.00 O ATOM 270 CB LYS A 19 0.622 -9.015 -1.928 1.00 0.00 C ATOM 271 CG LYS A 19 -0.854 -9.485 -2.040 1.00 0.00 C ATOM 272 CD LYS A 19 -1.223 -10.185 -3.363 1.00 0.00 C ATOM 273 CE LYS A 19 -2.685 -10.666 -3.387 1.00 0.00 C ATOM 274 NZ LYS A 19 -3.012 -11.335 -4.658 1.00 0.00 N ATOM 0 H LYS A 19 -0.758 -6.540 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 19 2.062 -7.400 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.242 -9.751 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.898 -9.044 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.065 -10.167 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.504 -8.620 -1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.056 -9.498 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.561 -11.037 -3.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.857 -11.353 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.351 -9.816 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.004 -11.647 -4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.871 -10.671 -5.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.392 -12.160 -4.785 1.00 0.00 H new ATOM 288 N ASP A 20 0.033 -6.721 -4.647 1.00 0.00 N ATOM 289 CA ASP A 20 -0.240 -6.733 -6.111 1.00 0.00 C ATOM 290 C ASP A 20 0.604 -5.647 -6.831 1.00 0.00 C ATOM 291 O ASP A 20 0.580 -4.476 -6.442 1.00 0.00 O ATOM 292 CB ASP A 20 -1.749 -6.459 -6.370 1.00 0.00 C ATOM 293 CG ASP A 20 -2.707 -7.562 -5.894 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.896 -8.559 -6.625 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.268 -7.435 -4.783 1.00 0.00 O ATOM 0 H ASP A 20 -0.526 -6.037 -4.137 1.00 0.00 H new ATOM 0 HA ASP A 20 0.030 -7.714 -6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.022 -5.526 -5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.896 -6.309 -7.440 1.00 0.00 H new ATOM 300 N GLU A 21 1.290 -6.022 -7.928 1.00 0.00 N ATOM 301 CA GLU A 21 2.038 -5.065 -8.787 1.00 0.00 C ATOM 302 C GLU A 21 1.087 -4.054 -9.501 1.00 0.00 C ATOM 303 O GLU A 21 0.152 -4.450 -10.203 1.00 0.00 O ATOM 304 CB GLU A 21 2.938 -5.841 -9.784 1.00 0.00 C ATOM 305 CG GLU A 21 2.284 -6.824 -10.783 1.00 0.00 C ATOM 306 CD GLU A 21 3.312 -7.430 -11.743 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.896 -8.487 -11.419 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.544 -6.845 -12.825 1.00 0.00 O ATOM 0 H GLU A 21 1.345 -6.989 -8.248 1.00 0.00 H new ATOM 0 HA GLU A 21 2.685 -4.462 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.495 -5.105 -10.364 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.666 -6.403 -9.199 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.786 -7.622 -10.233 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.516 -6.303 -11.355 1.00 0.00 H new ATOM 315 N CYS A 22 1.308 -2.755 -9.234 1.00 0.00 N ATOM 316 CA CYS A 22 0.291 -1.703 -9.475 1.00 0.00 C ATOM 317 C CYS A 22 0.928 -0.456 -10.157 1.00 0.00 C ATOM 318 O CYS A 22 1.875 0.092 -9.578 1.00 0.00 O ATOM 319 CB CYS A 22 -0.355 -1.304 -8.134 1.00 0.00 C ATOM 320 SG CYS A 22 -1.841 -0.353 -8.468 1.00 0.00 S ATOM 0 H CYS A 22 2.184 -2.402 -8.849 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.471 -2.098 -10.146 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.599 -2.193 -7.553 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.344 -0.716 -7.539 1.00 0.00 H new ATOM 325 N PRO A 23 0.436 0.070 -11.321 1.00 0.00 N ATOM 326 CA PRO A 23 0.955 1.323 -11.936 1.00 0.00 C ATOM 327 C PRO A 23 0.916 2.615 -11.044 1.00 0.00 C ATOM 328 O PRO A 23 0.097 2.663 -10.117 1.00 0.00 O ATOM 329 CB PRO A 23 0.056 1.481 -13.181 1.00 0.00 C ATOM 330 CG PRO A 23 -0.400 0.067 -13.529 1.00 0.00 C ATOM 331 CD PRO A 23 -0.575 -0.599 -12.166 1.00 0.00 C ATOM 0 HA PRO A 23 2.023 1.230 -12.131 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.795 2.129 -12.972 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.605 1.932 -14.008 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.332 0.074 -14.095 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.339 -0.454 -14.138 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.583 -0.455 -11.776 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.405 -1.674 -12.220 1.00 0.00 H new ATOM 339 N PRO A 24 1.743 3.676 -11.285 1.00 0.00 N ATOM 340 CA PRO A 24 1.762 4.905 -10.446 1.00 0.00 C ATOM 341 C PRO A 24 0.436 5.722 -10.463 1.00 0.00 C ATOM 342 O PRO A 24 -0.117 6.007 -11.530 1.00 0.00 O ATOM 343 CB PRO A 24 2.948 5.694 -11.030 1.00 0.00 C ATOM 344 CG PRO A 24 3.181 5.154 -12.440 1.00 0.00 C ATOM 345 CD PRO A 24 2.779 3.687 -12.339 1.00 0.00 C ATOM 0 HA PRO A 24 1.866 4.670 -9.387 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.728 6.761 -11.056 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.839 5.567 -10.414 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.577 5.684 -13.176 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.222 5.263 -12.743 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.390 3.313 -13.286 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.628 3.057 -12.072 1.00 0.00 H new ATOM 353 N GLY A 25 -0.062 6.052 -9.260 1.00 0.00 N ATOM 354 CA GLY A 25 -1.393 6.681 -9.087 1.00 0.00 C ATOM 355 C GLY A 25 -2.520 5.737 -8.607 1.00 0.00 C ATOM 356 O GLY A 25 -3.256 6.086 -7.680 1.00 0.00 O ATOM 0 H GLY A 25 0.437 5.895 -8.384 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.299 7.498 -8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.693 7.122 -10.038 1.00 0.00 H new ATOM 360 N GLN A 26 -2.667 4.565 -9.256 1.00 0.00 N ATOM 361 CA GLN A 26 -3.768 3.594 -8.983 1.00 0.00 C ATOM 362 C GLN A 26 -3.770 2.861 -7.600 1.00 0.00 C ATOM 363 O GLN A 26 -4.809 2.292 -7.255 1.00 0.00 O ATOM 364 CB GLN A 26 -3.792 2.546 -10.136 1.00 0.00 C ATOM 365 CG GLN A 26 -4.201 3.110 -11.518 1.00 0.00 C ATOM 366 CD GLN A 26 -4.404 2.022 -12.584 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.493 1.269 -12.925 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.598 1.916 -13.143 1.00 0.00 N ATOM 0 H GLN A 26 -2.028 4.256 -9.988 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.668 4.207 -8.934 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.802 2.097 -10.221 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.482 1.746 -9.867 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.124 3.680 -11.411 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.434 3.805 -11.860 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.352 2.542 -12.858 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.765 1.209 -13.859 1.00 0.00 H new ATOM 377 N CYS A 27 -2.677 2.871 -6.802 1.00 0.00 N ATOM 378 CA CYS A 27 -2.655 2.239 -5.458 1.00 0.00 C ATOM 379 C CYS A 27 -3.381 3.120 -4.403 1.00 0.00 C ATOM 380 O CYS A 27 -2.965 4.247 -4.110 1.00 0.00 O ATOM 381 CB CYS A 27 -1.201 1.963 -5.036 1.00 0.00 C ATOM 382 SG CYS A 27 -1.200 1.078 -3.465 1.00 0.00 S ATOM 0 H CYS A 27 -1.795 3.311 -7.065 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.194 1.293 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.693 1.374 -5.800 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.653 2.900 -4.940 1.00 0.00 H new ATOM 387 N ARG A 28 -4.476 2.568 -3.859 1.00 0.00 N ATOM 388 CA ARG A 28 -5.384 3.275 -2.918 1.00 0.00 C ATOM 389 C ARG A 28 -5.349 2.587 -1.529 1.00 0.00 C ATOM 390 O ARG A 28 -5.280 1.359 -1.429 1.00 0.00 O ATOM 391 CB ARG A 28 -6.827 3.260 -3.491 1.00 0.00 C ATOM 392 CG ARG A 28 -7.064 4.028 -4.811 1.00 0.00 C ATOM 393 CD ARG A 28 -6.737 5.533 -4.755 1.00 0.00 C ATOM 394 NE ARG A 28 -6.997 6.151 -6.073 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.380 7.252 -6.546 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.496 7.966 -5.853 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.671 7.647 -7.772 1.00 0.00 N ATOM 0 H ARG A 28 -4.766 1.610 -4.056 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.055 4.307 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.120 2.221 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.496 3.671 -2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.461 3.569 -5.594 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.108 3.909 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.343 6.018 -3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.694 5.678 -4.475 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.697 5.710 -6.670 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.249 7.689 -4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.065 8.790 -6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.345 7.123 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.222 8.476 -8.161 1.00 0.00 H new ATOM 411 N PHE A 29 -5.398 3.404 -0.460 1.00 0.00 N ATOM 412 CA PHE A 29 -5.162 2.938 0.934 1.00 0.00 C ATOM 413 C PHE A 29 -6.456 3.202 1.774 1.00 0.00 C ATOM 414 O PHE A 29 -6.572 4.298 2.338 1.00 0.00 O ATOM 415 CB PHE A 29 -3.903 3.654 1.522 1.00 0.00 C ATOM 416 CG PHE A 29 -2.530 3.116 1.062 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.088 3.298 -0.254 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.697 2.452 1.973 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.859 2.791 -0.661 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.461 1.956 1.566 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.048 2.121 0.248 1.00 0.00 C ATOM 0 H PHE A 29 -5.601 4.401 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.957 1.868 0.961 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.960 4.711 1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.949 3.588 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.706 3.836 -0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.016 2.324 2.997 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.534 2.918 -1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.176 1.444 2.272 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.906 1.727 -0.070 1.00 0.00 H new ATOM 431 N PRO A 30 -7.437 2.259 1.915 1.00 0.00 N ATOM 432 CA PRO A 30 -8.649 2.471 2.749 1.00 0.00 C ATOM 433 C PRO A 30 -8.411 2.210 4.267 1.00 0.00 C ATOM 434 O PRO A 30 -7.554 1.415 4.669 1.00 0.00 O ATOM 435 CB PRO A 30 -9.653 1.489 2.122 1.00 0.00 C ATOM 436 CG PRO A 30 -8.806 0.346 1.564 1.00 0.00 C ATOM 437 CD PRO A 30 -7.488 0.998 1.147 1.00 0.00 C ATOM 0 HA PRO A 30 -8.993 3.505 2.743 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.363 1.126 2.864 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.233 1.969 1.334 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.644 -0.428 2.314 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.296 -0.131 0.715 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.638 0.357 1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.461 1.186 0.074 1.00 0.00 H new ATOM 445 N ARG A 31 -9.209 2.899 5.097 1.00 0.00 N ATOM 446 CA ARG A 31 -9.026 2.951 6.562 1.00 0.00 C ATOM 447 C ARG A 31 -9.718 1.756 7.300 1.00 0.00 C ATOM 448 O ARG A 31 -10.190 0.789 6.686 1.00 0.00 O ATOM 449 CB ARG A 31 -9.561 4.361 6.960 1.00 0.00 C ATOM 450 CG ARG A 31 -8.691 5.568 6.528 1.00 0.00 C ATOM 451 CD ARG A 31 -9.270 6.920 6.984 1.00 0.00 C ATOM 452 NE ARG A 31 -8.404 8.041 6.541 1.00 0.00 N ATOM 453 CZ ARG A 31 -8.668 9.342 6.766 1.00 0.00 C ATOM 454 NH1 ARG A 31 -9.743 9.783 7.419 1.00 0.00 N ATOM 455 NH2 ARG A 31 -7.809 10.237 6.313 1.00 0.00 N ATOM 0 H ARG A 31 -10.008 3.442 4.770 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.986 2.830 6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.555 4.484 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.675 4.391 8.044 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.688 5.451 6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.593 5.568 5.442 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.273 7.047 6.577 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.363 6.933 8.070 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.551 7.810 6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.427 9.119 7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.882 10.784 7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.975 9.934 5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.979 11.231 6.467 1.00 0.00 H new ATOM 469 N GLY A 32 -9.714 1.809 8.647 1.00 0.00 N ATOM 470 CA GLY A 32 -10.375 0.797 9.504 1.00 0.00 C ATOM 471 C GLY A 32 -9.627 -0.548 9.549 1.00 0.00 C ATOM 472 O GLY A 32 -8.501 -0.622 10.049 1.00 0.00 O ATOM 0 H GLY A 32 -9.254 2.552 9.173 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.462 1.190 10.517 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.388 0.629 9.139 1.00 0.00 H new ATOM 476 N ASP A 33 -10.265 -1.591 8.993 1.00 0.00 N ATOM 477 CA ASP A 33 -9.620 -2.899 8.733 1.00 0.00 C ATOM 478 C ASP A 33 -9.863 -3.259 7.236 1.00 0.00 C ATOM 479 O ASP A 33 -10.661 -4.146 6.908 1.00 0.00 O ATOM 480 CB ASP A 33 -10.190 -3.951 9.724 1.00 0.00 C ATOM 481 CG ASP A 33 -9.650 -3.854 11.158 1.00 0.00 C ATOM 482 OD1 ASP A 33 -8.563 -4.409 11.435 1.00 0.00 O ATOM 483 OD2 ASP A 33 -10.308 -3.217 12.011 1.00 0.00 O ATOM 0 H ASP A 33 -11.244 -1.556 8.709 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.543 -2.871 8.898 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.275 -3.850 9.753 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.973 -4.947 9.337 1.00 0.00 H new ATOM 488 N ALA A 34 -9.153 -2.556 6.329 1.00 0.00 N ATOM 489 CA ALA A 34 -9.225 -2.796 4.868 1.00 0.00 C ATOM 490 C ALA A 34 -7.814 -2.596 4.258 1.00 0.00 C ATOM 491 O ALA A 34 -7.157 -1.566 4.456 1.00 0.00 O ATOM 492 CB ALA A 34 -10.249 -1.850 4.218 1.00 0.00 C ATOM 0 H ALA A 34 -8.513 -1.805 6.587 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.555 -3.817 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.290 -2.039 3.145 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.233 -2.023 4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.951 -0.816 4.393 1.00 0.00 H new ATOM 498 N ASP A 35 -7.370 -3.612 3.503 1.00 0.00 N ATOM 499 CA ASP A 35 -5.990 -3.675 2.943 1.00 0.00 C ATOM 500 C ASP A 35 -5.816 -2.802 1.648 1.00 0.00 C ATOM 501 O ASP A 35 -6.783 -2.685 0.885 1.00 0.00 O ATOM 502 CB ASP A 35 -5.605 -5.146 2.620 1.00 0.00 C ATOM 503 CG ASP A 35 -5.366 -6.039 3.848 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.222 -6.079 4.352 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.322 -6.701 4.310 1.00 0.00 O ATOM 0 H ASP A 35 -7.947 -4.416 3.258 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.328 -3.269 3.708 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.397 -5.589 2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.702 -5.144 2.010 1.00 0.00 H new ATOM 510 N PRO A 36 -4.613 -2.226 1.326 1.00 0.00 N ATOM 511 CA PRO A 36 -4.382 -1.452 0.075 1.00 0.00 C ATOM 512 C PRO A 36 -4.647 -2.222 -1.252 1.00 0.00 C ATOM 513 O PRO A 36 -4.109 -3.313 -1.466 1.00 0.00 O ATOM 514 CB PRO A 36 -2.910 -1.010 0.190 1.00 0.00 C ATOM 515 CG PRO A 36 -2.612 -1.017 1.686 1.00 0.00 C ATOM 516 CD PRO A 36 -3.463 -2.151 2.250 1.00 0.00 C ATOM 0 HA PRO A 36 -5.094 -0.630 0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.250 -1.691 -0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.761 -0.019 -0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.552 -1.186 1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.871 -0.063 2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.910 -3.090 2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.783 -1.941 3.270 1.00 0.00 H new ATOM 524 N TYR A 37 -5.504 -1.644 -2.109 1.00 0.00 N ATOM 525 CA TYR A 37 -5.962 -2.286 -3.372 1.00 0.00 C ATOM 526 C TYR A 37 -5.445 -1.499 -4.607 1.00 0.00 C ATOM 527 O TYR A 37 -5.435 -0.263 -4.626 1.00 0.00 O ATOM 528 CB TYR A 37 -7.515 -2.441 -3.384 1.00 0.00 C ATOM 529 CG TYR A 37 -8.373 -1.157 -3.344 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.715 -0.489 -4.526 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.778 -0.629 -2.116 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.439 0.700 -4.475 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.505 0.557 -2.065 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.836 1.222 -3.245 1.00 0.00 C ATOM 535 OH TYR A 37 -10.523 2.406 -3.193 1.00 0.00 O ATOM 0 H TYR A 37 -5.904 -0.719 -1.954 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.538 -3.289 -3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.788 -2.997 -4.281 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.796 -3.057 -2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.417 -0.897 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.526 -1.144 -1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.693 1.217 -5.388 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.812 0.962 -1.112 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.724 2.627 -2.260 1.00 0.00 H new ATOM 545 N CYS A 38 -5.094 -2.244 -5.668 1.00 0.00 N ATOM 546 CA CYS A 38 -4.811 -1.657 -6.999 1.00 0.00 C ATOM 547 C CYS A 38 -6.124 -1.526 -7.820 1.00 0.00 C ATOM 548 O CYS A 38 -6.908 -2.477 -7.919 1.00 0.00 O ATOM 549 CB CYS A 38 -3.797 -2.549 -7.737 1.00 0.00 C ATOM 550 SG CYS A 38 -3.178 -1.653 -9.166 1.00 0.00 S ATOM 0 H CYS A 38 -4.998 -3.259 -5.635 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.389 -0.659 -6.876 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.975 -2.816 -7.073 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.270 -3.480 -8.050 1.00 0.00 H new ATOM 555 N GLU A 39 -6.339 -0.345 -8.425 1.00 0.00 N ATOM 556 CA GLU A 39 -7.538 -0.075 -9.267 1.00 0.00 C ATOM 557 C GLU A 39 -7.398 -0.729 -10.664 1.00 0.00 C ATOM 558 O GLU A 39 -6.348 -0.568 -11.330 1.00 0.00 O ATOM 559 CB GLU A 39 -7.776 1.449 -9.415 1.00 0.00 C ATOM 560 CG GLU A 39 -8.191 2.180 -8.118 1.00 0.00 C ATOM 561 CD GLU A 39 -8.350 3.690 -8.308 1.00 0.00 C ATOM 562 OE1 GLU A 39 -7.363 4.362 -8.684 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.459 4.217 -8.070 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.352 -1.413 -11.096 1.00 0.00 O ATOM 0 H GLU A 39 -5.700 0.447 -8.351 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.399 -0.516 -8.765 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.863 1.908 -9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.550 1.608 -10.166 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.132 1.764 -7.758 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.444 1.993 -7.347 1.00 0.00 H new TER 571 GLU A 39