USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN : amide:sc= -1.54 K(o=-3.8,f=-2.9) USER MOD Set 1.2: A 40 ASN : amide:sc= -2.24 K(o=-3.8,f=-2.9) USER MOD Set 2.1: A 20 GLN : amide:sc= 0 K(o=-2.3,f=-1.7) USER MOD Set 2.2: A 36 ASN : amide:sc= -2.28 K(o=-2.3,f=-1.1) USER MOD Single : A 1 GLU N :NH3+ 146:sc= -0.256 (180deg=-1.68!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -2.81! K(o=-2.8!,f=-1.3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0147 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= -0.153 USER MOD Single : A 35 HIS : no HD1:sc= -0.363 X(o=-0.36,f=-0.048) USER MOD Single : A 38 GLN : amide:sc= 0.00867 K(o=0.0087,f=-1.1) USER MOD Single : A 39 SER OG : rot 180:sc= -0.034 USER MOD Single : A 42 LYS NZ :NH3+ 170:sc= 0.0482 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.351 -8.847 -5.709 1.00 0.00 N ATOM 2 CA GLU A 1 -11.034 -8.135 -4.655 1.00 0.00 C ATOM 3 C GLU A 1 -10.012 -7.520 -3.704 1.00 0.00 C ATOM 4 O GLU A 1 -9.665 -8.049 -2.672 1.00 0.00 O ATOM 5 CB GLU A 1 -11.896 -9.154 -3.917 1.00 0.00 C ATOM 6 CG GLU A 1 -11.125 -10.446 -3.549 1.00 0.00 C ATOM 7 CD GLU A 1 -11.258 -10.717 -2.070 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.383 -10.705 -1.586 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.235 -10.915 -1.424 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.910 -9.679 -5.985 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.233 -8.221 -6.531 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.417 -9.154 -5.371 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.648 -7.329 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.287 -8.699 -3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.754 -9.414 -4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.516 -11.289 -4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.073 -10.341 -3.816 1.00 0.00 H new ATOM 18 N GLN A 2 -9.473 -6.379 -4.094 1.00 0.00 N ATOM 19 CA GLN A 2 -8.511 -5.712 -3.224 1.00 0.00 C ATOM 20 C GLN A 2 -9.190 -4.630 -2.406 1.00 0.00 C ATOM 21 O GLN A 2 -8.845 -4.365 -1.269 1.00 0.00 O ATOM 22 CB GLN A 2 -7.378 -5.130 -4.091 1.00 0.00 C ATOM 23 CG GLN A 2 -6.130 -6.031 -4.077 1.00 0.00 C ATOM 24 CD GLN A 2 -5.313 -5.787 -2.823 1.00 0.00 C ATOM 25 OE1 GLN A 2 -5.337 -6.524 -1.856 1.00 0.00 O ATOM 26 NE2 GLN A 2 -4.576 -4.688 -2.846 1.00 0.00 N ATOM 0 H GLN A 2 -9.673 -5.905 -4.975 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.089 -6.431 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -7.729 -5.010 -5.116 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.114 -4.137 -3.727 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.429 -7.078 -4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.521 -5.833 -4.959 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.577 -4.090 -3.672 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.007 -4.439 -2.037 1.00 0.00 H new ATOM 35 N CYS A 3 -10.151 -3.961 -3.044 1.00 0.00 N ATOM 36 CA CYS A 3 -10.785 -2.824 -2.383 1.00 0.00 C ATOM 37 C CYS A 3 -12.139 -2.608 -3.019 1.00 0.00 C ATOM 38 O CYS A 3 -12.530 -3.287 -3.959 1.00 0.00 O ATOM 39 CB CYS A 3 -9.872 -1.579 -2.513 1.00 0.00 C ATOM 40 SG CYS A 3 -10.607 0.048 -2.161 1.00 0.00 S ATOM 0 H CYS A 3 -10.496 -4.175 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.927 -3.010 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.022 -1.715 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.478 -1.556 -3.529 1.00 0.00 H new ATOM 45 N GLY A 4 -12.856 -1.611 -2.503 1.00 0.00 N ATOM 46 CA GLY A 4 -14.157 -1.284 -3.065 1.00 0.00 C ATOM 47 C GLY A 4 -15.221 -2.169 -2.474 1.00 0.00 C ATOM 48 O GLY A 4 -14.985 -2.991 -1.593 1.00 0.00 O ATOM 0 H GLY A 4 -12.565 -1.031 -1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.393 -0.238 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.134 -1.406 -4.148 1.00 0.00 H new ATOM 52 N ARG A 5 -16.437 -1.991 -3.003 1.00 0.00 N ATOM 53 CA ARG A 5 -17.523 -2.854 -2.542 1.00 0.00 C ATOM 54 C ARG A 5 -17.273 -4.329 -2.790 1.00 0.00 C ATOM 55 O ARG A 5 -17.873 -5.179 -2.153 1.00 0.00 O ATOM 56 CB ARG A 5 -18.838 -2.429 -3.204 1.00 0.00 C ATOM 57 CG ARG A 5 -19.522 -1.315 -2.413 1.00 0.00 C ATOM 58 CD ARG A 5 -20.697 -0.741 -3.192 1.00 0.00 C ATOM 59 NE ARG A 5 -21.748 -1.745 -3.348 1.00 0.00 N ATOM 60 CZ ARG A 5 -22.218 -2.015 -4.569 1.00 0.00 C ATOM 61 NH1 ARG A 5 -21.458 -2.711 -5.408 1.00 0.00 N ATOM 62 NH2 ARG A 5 -23.419 -1.566 -4.916 1.00 0.00 N ATOM 0 H ARG A 5 -16.684 -1.298 -3.710 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.582 -2.729 -1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -18.643 -2.089 -4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -19.505 -3.288 -3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -19.870 -1.703 -1.456 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -18.804 -0.525 -2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.094 0.131 -2.673 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -20.361 -0.403 -4.172 1.00 0.00 H new ATOM 0 HE ARG A 5 -22.119 -2.234 -2.533 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -20.534 -3.029 -5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -21.799 -2.928 -6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -23.971 -1.022 -4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -23.789 -1.765 -5.845 1.00 0.00 H new ATOM 76 N GLN A 6 -16.368 -4.619 -3.723 1.00 0.00 N ATOM 77 CA GLN A 6 -16.069 -6.002 -4.061 1.00 0.00 C ATOM 78 C GLN A 6 -15.022 -6.605 -3.127 1.00 0.00 C ATOM 79 O GLN A 6 -14.192 -7.391 -3.548 1.00 0.00 O ATOM 80 CB GLN A 6 -15.548 -6.064 -5.511 1.00 0.00 C ATOM 81 CG GLN A 6 -16.036 -7.328 -6.233 1.00 0.00 C ATOM 82 CD GLN A 6 -15.104 -7.688 -7.370 1.00 0.00 C ATOM 83 OE1 GLN A 6 -14.099 -8.361 -7.209 1.00 0.00 O ATOM 84 NE2 GLN A 6 -15.451 -7.202 -8.550 1.00 0.00 N ATOM 0 H GLN A 6 -15.838 -3.924 -4.249 1.00 0.00 H new ATOM 0 HA GLN A 6 -16.987 -6.580 -3.953 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.882 -5.181 -6.056 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -14.458 -6.044 -5.508 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -16.094 -8.157 -5.527 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -17.043 -7.167 -6.618 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.300 -6.644 -8.642 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.870 -7.386 -9.368 1.00 0.00 H new ATOM 93 N ALA A 7 -15.055 -6.162 -1.879 1.00 0.00 N ATOM 94 CA ALA A 7 -14.091 -6.613 -0.881 1.00 0.00 C ATOM 95 C ALA A 7 -14.584 -6.322 0.528 1.00 0.00 C ATOM 96 O ALA A 7 -13.958 -6.657 1.521 1.00 0.00 O ATOM 97 CB ALA A 7 -12.742 -5.908 -1.095 1.00 0.00 C ATOM 0 H ALA A 7 -15.739 -5.490 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.971 -7.690 -0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.029 -6.251 -0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.363 -6.142 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.876 -4.830 -1.002 1.00 0.00 H new ATOM 103 N GLY A 8 -15.724 -5.625 0.611 1.00 0.00 N ATOM 104 CA GLY A 8 -16.205 -5.272 1.942 1.00 0.00 C ATOM 105 C GLY A 8 -15.555 -4.023 2.498 1.00 0.00 C ATOM 106 O GLY A 8 -15.648 -3.722 3.677 1.00 0.00 O ATOM 0 H GLY A 8 -16.295 -5.313 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -17.285 -5.126 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -16.019 -6.104 2.621 1.00 0.00 H new ATOM 110 N GLY A 9 -14.910 -3.255 1.608 1.00 0.00 N ATOM 111 CA GLY A 9 -14.262 -2.039 2.088 1.00 0.00 C ATOM 112 C GLY A 9 -12.877 -2.309 2.644 1.00 0.00 C ATOM 113 O GLY A 9 -12.642 -2.450 3.835 1.00 0.00 O ATOM 0 H GLY A 9 -14.827 -3.442 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.190 -1.321 1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.879 -1.581 2.861 1.00 0.00 H new ATOM 117 N LYS A 10 -11.916 -2.357 1.721 1.00 0.00 N ATOM 118 CA LYS A 10 -10.541 -2.625 2.116 1.00 0.00 C ATOM 119 C LYS A 10 -9.604 -1.744 1.318 1.00 0.00 C ATOM 120 O LYS A 10 -8.953 -2.166 0.381 1.00 0.00 O ATOM 121 CB LYS A 10 -10.210 -4.103 1.875 1.00 0.00 C ATOM 122 CG LYS A 10 -8.767 -4.454 2.278 1.00 0.00 C ATOM 123 CD LYS A 10 -8.683 -5.842 2.899 1.00 0.00 C ATOM 124 CE LYS A 10 -9.366 -5.873 4.276 1.00 0.00 C ATOM 125 NZ LYS A 10 -8.394 -6.170 5.315 1.00 0.00 N ATOM 0 H LYS A 10 -12.061 -2.217 0.721 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.419 -2.406 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.904 -4.725 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.358 -4.338 0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.122 -4.407 1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.396 -3.714 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.156 -6.569 2.238 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.638 -6.136 3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.840 -4.912 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.155 -6.625 4.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.869 -6.188 6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.961 -7.097 5.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.656 -5.438 5.319 1.00 0.00 H new ATOM 139 N LEU A 11 -9.553 -0.475 1.698 1.00 0.00 N ATOM 140 CA LEU A 11 -8.608 0.420 1.032 1.00 0.00 C ATOM 141 C LEU A 11 -7.164 -0.083 1.104 1.00 0.00 C ATOM 142 O LEU A 11 -6.803 -0.936 1.907 1.00 0.00 O ATOM 143 CB LEU A 11 -8.694 1.796 1.695 1.00 0.00 C ATOM 144 CG LEU A 11 -10.067 2.452 1.502 1.00 0.00 C ATOM 145 CD1 LEU A 11 -10.264 3.577 2.519 1.00 0.00 C ATOM 146 CD2 LEU A 11 -10.225 2.972 0.066 1.00 0.00 C ATOM 0 H LEU A 11 -10.125 -0.053 2.429 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.879 0.467 -0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.488 1.696 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.923 2.445 1.281 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.838 1.700 1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.242 4.034 2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.203 3.170 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.488 4.330 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.206 3.433 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.451 3.711 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.131 2.142 -0.634 1.00 0.00 H new ATOM 158 N CYS A 12 -6.336 0.496 0.230 1.00 0.00 N ATOM 159 CA CYS A 12 -4.936 0.090 0.160 1.00 0.00 C ATOM 160 C CYS A 12 -4.084 1.016 1.028 1.00 0.00 C ATOM 161 O CYS A 12 -4.514 2.115 1.343 1.00 0.00 O ATOM 162 CB CYS A 12 -4.455 0.119 -1.310 1.00 0.00 C ATOM 163 SG CYS A 12 -5.692 0.774 -2.471 1.00 0.00 S ATOM 0 H CYS A 12 -6.605 1.231 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.833 -0.928 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.551 0.725 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.184 -0.892 -1.614 1.00 0.00 H new ATOM 168 N PRO A 13 -2.846 0.569 1.359 1.00 0.00 N ATOM 169 CA PRO A 13 -1.925 1.385 2.154 1.00 0.00 C ATOM 170 C PRO A 13 -1.677 2.763 1.580 1.00 0.00 C ATOM 171 O PRO A 13 -1.970 3.781 2.183 1.00 0.00 O ATOM 172 CB PRO A 13 -0.616 0.572 2.227 1.00 0.00 C ATOM 173 CG PRO A 13 -0.848 -0.738 1.457 1.00 0.00 C ATOM 174 CD PRO A 13 -2.306 -0.738 0.981 1.00 0.00 C ATOM 0 HA PRO A 13 -2.356 1.580 3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.210 1.133 1.790 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.349 0.366 3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.167 -0.810 0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.653 -1.599 2.097 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.366 -0.890 -0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.870 -1.545 1.448 1.00 0.00 H new ATOM 182 N ASN A 14 -1.148 2.757 0.351 1.00 0.00 N ATOM 183 CA ASN A 14 -0.851 4.020 -0.331 1.00 0.00 C ATOM 184 C ASN A 14 -2.098 4.703 -0.860 1.00 0.00 C ATOM 185 O ASN A 14 -2.028 5.403 -1.855 1.00 0.00 O ATOM 186 CB ASN A 14 0.083 3.780 -1.542 1.00 0.00 C ATOM 187 CG ASN A 14 0.803 5.061 -1.950 1.00 0.00 C ATOM 188 OD1 ASN A 14 1.208 5.858 -1.124 1.00 0.00 O ATOM 189 ND2 ASN A 14 1.000 5.241 -3.248 1.00 0.00 N ATOM 0 H ASN A 14 -0.922 1.916 -0.179 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.378 4.656 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.816 3.013 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.499 3.404 -2.383 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.503 6.065 -3.578 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.649 4.556 -3.917 1.00 0.00 H new ATOM 196 N ASN A 15 -3.259 4.417 -0.248 1.00 0.00 N ATOM 197 CA ASN A 15 -4.512 5.070 -0.612 1.00 0.00 C ATOM 198 C ASN A 15 -4.704 5.207 -2.108 1.00 0.00 C ATOM 199 O ASN A 15 -4.971 6.263 -2.643 1.00 0.00 O ATOM 200 CB ASN A 15 -4.649 6.432 0.098 1.00 0.00 C ATOM 201 CG ASN A 15 -3.598 7.442 -0.330 1.00 0.00 C ATOM 202 OD1 ASN A 15 -2.475 7.432 0.153 1.00 0.00 O ATOM 203 ND2 ASN A 15 -3.972 8.318 -1.248 1.00 0.00 N ATOM 0 H ASN A 15 -3.348 3.733 0.504 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.312 4.415 -0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.639 6.841 -0.104 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.580 6.281 1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.313 9.022 -1.580 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.920 8.290 -1.624 1.00 0.00 H new ATOM 210 N LEU A 16 -4.522 4.091 -2.805 1.00 0.00 N ATOM 211 CA LEU A 16 -4.600 4.191 -4.253 1.00 0.00 C ATOM 212 C LEU A 16 -6.042 4.331 -4.702 1.00 0.00 C ATOM 213 O LEU A 16 -6.992 4.229 -3.937 1.00 0.00 O ATOM 214 CB LEU A 16 -3.970 2.946 -4.884 1.00 0.00 C ATOM 215 CG LEU A 16 -2.527 2.709 -4.433 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.938 1.487 -5.145 1.00 0.00 C ATOM 217 CD2 LEU A 16 -1.671 3.950 -4.710 1.00 0.00 C ATOM 0 H LEU A 16 -4.332 3.165 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.055 5.078 -4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.572 2.073 -4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.994 3.045 -5.969 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.527 2.519 -3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.911 1.332 -4.813 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.533 0.605 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.950 1.653 -6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.647 3.766 -4.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.678 4.166 -5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.078 4.802 -4.165 1.00 0.00 H new ATOM 229 N CYS A 17 -6.186 4.528 -6.007 1.00 0.00 N ATOM 230 CA CYS A 17 -7.503 4.614 -6.601 1.00 0.00 C ATOM 231 C CYS A 17 -8.091 3.214 -6.695 1.00 0.00 C ATOM 232 O CYS A 17 -7.497 2.316 -7.284 1.00 0.00 O ATOM 233 CB CYS A 17 -7.379 5.209 -8.009 1.00 0.00 C ATOM 234 SG CYS A 17 -6.395 6.723 -8.096 1.00 0.00 S ATOM 0 H CYS A 17 -5.412 4.630 -6.664 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.149 5.247 -5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.934 4.463 -8.668 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.378 5.417 -8.392 1.00 0.00 H new ATOM 239 N CYS A 18 -9.263 3.023 -6.092 1.00 0.00 N ATOM 240 CA CYS A 18 -9.911 1.715 -6.184 1.00 0.00 C ATOM 241 C CYS A 18 -10.912 1.723 -7.329 1.00 0.00 C ATOM 242 O CYS A 18 -11.932 2.401 -7.242 1.00 0.00 O ATOM 243 CB CYS A 18 -10.670 1.418 -4.881 1.00 0.00 C ATOM 244 SG CYS A 18 -9.590 1.291 -3.428 1.00 0.00 S ATOM 0 H CYS A 18 -9.768 3.727 -5.554 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.148 0.955 -6.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.405 2.205 -4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.223 0.485 -4.996 1.00 0.00 H new ATOM 249 N SER A 19 -10.616 0.933 -8.371 1.00 0.00 N ATOM 250 CA SER A 19 -11.513 0.840 -9.522 1.00 0.00 C ATOM 251 C SER A 19 -12.838 0.178 -9.140 1.00 0.00 C ATOM 252 O SER A 19 -12.999 -0.394 -8.063 1.00 0.00 O ATOM 253 CB SER A 19 -10.802 0.076 -10.674 1.00 0.00 C ATOM 254 OG SER A 19 -11.046 -1.344 -10.694 1.00 0.00 O ATOM 0 H SER A 19 -9.775 0.359 -8.437 1.00 0.00 H new ATOM 0 HA SER A 19 -11.752 1.846 -9.868 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.123 0.500 -11.626 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.728 0.246 -10.596 1.00 0.00 H new ATOM 0 HG SER A 19 -10.566 -1.748 -11.447 1.00 0.00 H new ATOM 260 N GLN A 20 -13.756 0.172 -10.113 1.00 0.00 N ATOM 261 CA GLN A 20 -15.014 -0.550 -9.948 1.00 0.00 C ATOM 262 C GLN A 20 -14.800 -2.014 -9.614 1.00 0.00 C ATOM 263 O GLN A 20 -15.409 -2.592 -8.718 1.00 0.00 O ATOM 264 CB GLN A 20 -15.884 -0.390 -11.214 1.00 0.00 C ATOM 265 CG GLN A 20 -16.561 -1.677 -11.735 1.00 0.00 C ATOM 266 CD GLN A 20 -17.570 -1.412 -12.817 1.00 0.00 C ATOM 267 OE1 GLN A 20 -18.759 -1.634 -12.663 1.00 0.00 O ATOM 268 NE2 GLN A 20 -17.058 -0.951 -13.943 1.00 0.00 N ATOM 0 H GLN A 20 -13.651 0.651 -11.007 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.538 -0.112 -9.098 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.660 0.347 -11.007 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.261 0.017 -12.010 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.797 -2.354 -12.116 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -17.052 -2.185 -10.905 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -16.055 -0.783 -14.016 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -17.666 -0.762 -14.740 1.00 0.00 H new ATOM 277 N TRP A 21 -13.884 -2.600 -10.389 1.00 0.00 N ATOM 278 CA TRP A 21 -13.567 -4.020 -10.291 1.00 0.00 C ATOM 279 C TRP A 21 -12.936 -4.387 -8.961 1.00 0.00 C ATOM 280 O TRP A 21 -12.572 -5.527 -8.719 1.00 0.00 O ATOM 281 CB TRP A 21 -12.630 -4.429 -11.446 1.00 0.00 C ATOM 282 CG TRP A 21 -13.320 -4.141 -12.760 1.00 0.00 C ATOM 283 CD1 TRP A 21 -13.270 -2.943 -13.513 1.00 0.00 C ATOM 284 CD2 TRP A 21 -14.201 -5.011 -13.411 1.00 0.00 C ATOM 285 NE1 TRP A 21 -14.077 -3.042 -14.600 1.00 0.00 N ATOM 286 CE2 TRP A 21 -14.669 -4.287 -14.613 1.00 0.00 C ATOM 287 CE3 TRP A 21 -14.635 -6.316 -13.152 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -15.599 -4.917 -15.455 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -15.563 -6.913 -14.020 1.00 0.00 C ATOM 290 CH2 TRP A 21 -16.021 -6.232 -15.167 1.00 0.00 C ATOM 0 H TRP A 21 -13.345 -2.103 -11.098 1.00 0.00 H new ATOM 0 HA TRP A 21 -14.508 -4.565 -10.362 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.692 -3.878 -11.384 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.383 -5.488 -11.374 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.677 -2.077 -13.260 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -14.222 -2.311 -15.297 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -14.261 -6.857 -12.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -15.989 -4.398 -16.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -15.931 -7.906 -13.807 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.708 -6.727 -15.838 1.00 0.00 H new ATOM 301 N GLY A 22 -12.804 -3.383 -8.095 1.00 0.00 N ATOM 302 CA GLY A 22 -12.284 -3.605 -6.774 1.00 0.00 C ATOM 303 C GLY A 22 -10.809 -3.861 -6.809 1.00 0.00 C ATOM 304 O GLY A 22 -10.294 -4.760 -6.160 1.00 0.00 O ATOM 0 H GLY A 22 -13.053 -2.415 -8.297 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.490 -2.737 -6.148 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.793 -4.454 -6.318 1.00 0.00 H new ATOM 308 N TRP A 23 -10.114 -3.039 -7.601 1.00 0.00 N ATOM 309 CA TRP A 23 -8.673 -3.211 -7.736 1.00 0.00 C ATOM 310 C TRP A 23 -7.991 -1.888 -7.455 1.00 0.00 C ATOM 311 O TRP A 23 -8.345 -0.861 -8.014 1.00 0.00 O ATOM 312 CB TRP A 23 -8.369 -3.718 -9.159 1.00 0.00 C ATOM 313 CG TRP A 23 -8.577 -5.218 -9.207 1.00 0.00 C ATOM 314 CD1 TRP A 23 -9.679 -5.934 -9.726 1.00 0.00 C ATOM 315 CD2 TRP A 23 -7.658 -6.163 -8.743 1.00 0.00 C ATOM 316 NE1 TRP A 23 -9.484 -7.273 -9.597 1.00 0.00 N ATOM 317 CE2 TRP A 23 -8.268 -7.489 -8.985 1.00 0.00 C ATOM 318 CE3 TRP A 23 -6.416 -6.054 -8.111 1.00 0.00 C ATOM 319 CZ2 TRP A 23 -7.538 -8.637 -8.630 1.00 0.00 C ATOM 320 CZ3 TRP A 23 -5.723 -7.223 -7.764 1.00 0.00 C ATOM 321 CH2 TRP A 23 -6.284 -8.495 -8.002 1.00 0.00 C ATOM 0 H TRP A 23 -10.514 -2.272 -8.141 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.296 -3.943 -7.022 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.020 -3.225 -9.881 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.344 -3.472 -9.435 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -10.555 -5.480 -10.165 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.132 -7.999 -9.903 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.996 -5.083 -7.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.935 -9.620 -8.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.747 -7.148 -7.308 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.742 -9.378 -7.697 1.00 0.00 H new ATOM 332 N CYS A 24 -7.009 -1.929 -6.547 1.00 0.00 N ATOM 333 CA CYS A 24 -6.233 -0.725 -6.234 1.00 0.00 C ATOM 334 C CYS A 24 -5.246 -0.406 -7.353 1.00 0.00 C ATOM 335 O CYS A 24 -4.640 -1.300 -7.925 1.00 0.00 O ATOM 336 CB CYS A 24 -5.424 -0.953 -4.942 1.00 0.00 C ATOM 337 SG CYS A 24 -6.423 -0.881 -3.432 1.00 0.00 S ATOM 0 H CYS A 24 -6.737 -2.763 -6.027 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.933 0.103 -6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.935 -1.926 -4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.635 -0.203 -4.881 1.00 0.00 H new ATOM 342 N GLY A 25 -5.057 0.888 -7.616 1.00 0.00 N ATOM 343 CA GLY A 25 -4.113 1.299 -8.654 1.00 0.00 C ATOM 344 C GLY A 25 -4.015 2.807 -8.690 1.00 0.00 C ATOM 345 O GLY A 25 -4.850 3.498 -8.138 1.00 0.00 O ATOM 0 H GLY A 25 -5.533 1.653 -7.137 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.132 0.866 -8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.439 0.923 -9.624 1.00 0.00 H new ATOM 349 N SER A 26 -2.970 3.332 -9.325 1.00 0.00 N ATOM 350 CA SER A 26 -2.755 4.782 -9.335 1.00 0.00 C ATOM 351 C SER A 26 -2.893 5.289 -10.757 1.00 0.00 C ATOM 352 O SER A 26 -1.948 5.786 -11.356 1.00 0.00 O ATOM 353 CB SER A 26 -1.343 5.080 -8.788 1.00 0.00 C ATOM 354 OG SER A 26 -1.116 6.471 -8.554 1.00 0.00 O ATOM 0 H SER A 26 -2.269 2.790 -9.831 1.00 0.00 H new ATOM 0 HA SER A 26 -3.492 5.284 -8.708 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.197 4.532 -7.857 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.600 4.710 -9.495 1.00 0.00 H new ATOM 0 HG SER A 26 -0.209 6.601 -8.208 1.00 0.00 H new ATOM 360 N THR A 27 -4.083 5.099 -11.318 1.00 0.00 N ATOM 361 CA THR A 27 -4.264 5.453 -12.716 1.00 0.00 C ATOM 362 C THR A 27 -5.528 6.299 -12.784 1.00 0.00 C ATOM 363 O THR A 27 -6.459 6.077 -12.017 1.00 0.00 O ATOM 364 CB THR A 27 -4.294 4.138 -13.560 1.00 0.00 C ATOM 365 OG1 THR A 27 -5.646 3.686 -13.694 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.585 2.957 -12.855 1.00 0.00 C ATOM 0 H THR A 27 -4.904 4.718 -10.848 1.00 0.00 H new ATOM 0 HA THR A 27 -3.452 6.046 -13.138 1.00 0.00 H new ATOM 0 HB THR A 27 -3.806 4.386 -14.503 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.664 2.862 -14.224 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.638 2.071 -13.488 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.541 3.214 -12.676 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.077 2.753 -11.904 1.00 0.00 H new ATOM 374 N ASP A 28 -5.578 7.223 -13.749 1.00 0.00 N ATOM 375 CA ASP A 28 -6.847 7.902 -14.013 1.00 0.00 C ATOM 376 C ASP A 28 -7.978 6.923 -14.336 1.00 0.00 C ATOM 377 O ASP A 28 -9.143 7.188 -14.121 1.00 0.00 O ATOM 378 CB ASP A 28 -6.699 8.924 -15.150 1.00 0.00 C ATOM 379 CG ASP A 28 -7.954 9.780 -15.299 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.458 10.308 -14.300 1.00 0.00 O ATOM 381 OD2 ASP A 28 -8.432 9.926 -16.409 1.00 0.00 O ATOM 0 H ASP A 28 -4.793 7.508 -14.335 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.115 8.424 -13.094 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.840 9.566 -14.954 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.500 8.402 -16.086 1.00 0.00 H new ATOM 386 N GLU A 29 -7.620 5.736 -14.804 1.00 0.00 N ATOM 387 CA GLU A 29 -8.645 4.740 -15.083 1.00 0.00 C ATOM 388 C GLU A 29 -9.329 4.241 -13.810 1.00 0.00 C ATOM 389 O GLU A 29 -10.514 3.957 -13.726 1.00 0.00 O ATOM 390 CB GLU A 29 -7.972 3.581 -15.833 1.00 0.00 C ATOM 391 CG GLU A 29 -8.414 3.474 -17.285 1.00 0.00 C ATOM 392 CD GLU A 29 -7.638 2.388 -17.999 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.970 1.604 -17.320 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.692 2.337 -19.220 1.00 0.00 O ATOM 0 H GLU A 29 -6.661 5.445 -14.994 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.431 5.189 -15.690 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.891 3.712 -15.797 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.197 2.645 -15.321 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.481 3.256 -17.331 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.262 4.429 -17.789 1.00 0.00 H new ATOM 401 N TYR A 30 -8.517 4.115 -12.765 1.00 0.00 N ATOM 402 CA TYR A 30 -9.051 3.605 -11.508 1.00 0.00 C ATOM 403 C TYR A 30 -9.630 4.723 -10.663 1.00 0.00 C ATOM 404 O TYR A 30 -10.356 4.488 -9.706 1.00 0.00 O ATOM 405 CB TYR A 30 -7.936 2.890 -10.717 1.00 0.00 C ATOM 406 CG TYR A 30 -7.609 1.489 -11.189 1.00 0.00 C ATOM 407 CD1 TYR A 30 -7.831 1.057 -12.514 1.00 0.00 C ATOM 408 CD2 TYR A 30 -7.074 0.580 -10.264 1.00 0.00 C ATOM 409 CE1 TYR A 30 -7.527 -0.259 -12.897 1.00 0.00 C ATOM 410 CE2 TYR A 30 -6.762 -0.733 -10.640 1.00 0.00 C ATOM 411 CZ TYR A 30 -7.000 -1.161 -11.953 1.00 0.00 C ATOM 412 OH TYR A 30 -6.736 -2.475 -12.277 1.00 0.00 O ATOM 0 H TYR A 30 -7.524 4.349 -12.760 1.00 0.00 H new ATOM 0 HA TYR A 30 -9.849 2.901 -11.743 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.030 3.495 -10.769 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.229 2.844 -9.668 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.238 1.745 -13.240 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -6.900 0.897 -9.246 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.697 -0.579 -13.914 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.338 -1.415 -9.918 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.375 -2.939 -11.493 1.00 0.00 H new ATOM 422 N CYS A 31 -9.222 5.946 -11.005 1.00 0.00 N ATOM 423 CA CYS A 31 -9.580 7.122 -10.221 1.00 0.00 C ATOM 424 C CYS A 31 -10.695 7.947 -10.841 1.00 0.00 C ATOM 425 O CYS A 31 -11.387 8.687 -10.154 1.00 0.00 O ATOM 426 CB CYS A 31 -8.326 8.003 -10.028 1.00 0.00 C ATOM 427 SG CYS A 31 -7.840 8.146 -8.291 1.00 0.00 S ATOM 0 H CYS A 31 -8.643 6.145 -11.821 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.957 6.764 -9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.499 7.582 -10.600 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.519 8.997 -10.431 1.00 0.00 H new ATOM 432 N SER A 32 -10.831 7.865 -12.162 1.00 0.00 N ATOM 433 CA SER A 32 -11.831 8.659 -12.859 1.00 0.00 C ATOM 434 C SER A 32 -13.217 8.143 -12.485 1.00 0.00 C ATOM 435 O SER A 32 -13.426 6.940 -12.373 1.00 0.00 O ATOM 436 CB SER A 32 -11.614 8.615 -14.394 1.00 0.00 C ATOM 437 OG SER A 32 -12.520 9.527 -15.034 1.00 0.00 O ATOM 0 H SER A 32 -10.267 7.264 -12.763 1.00 0.00 H new ATOM 0 HA SER A 32 -11.738 9.702 -12.556 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.584 8.881 -14.634 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.777 7.603 -14.766 1.00 0.00 H new ATOM 0 HG SER A 32 -12.381 9.500 -16.004 1.00 0.00 H new ATOM 443 N PRO A 33 -14.179 9.073 -12.298 1.00 0.00 N ATOM 444 CA PRO A 33 -15.546 8.652 -12.028 1.00 0.00 C ATOM 445 C PRO A 33 -16.176 7.854 -13.160 1.00 0.00 C ATOM 446 O PRO A 33 -17.088 7.069 -12.932 1.00 0.00 O ATOM 447 CB PRO A 33 -16.320 9.955 -11.762 1.00 0.00 C ATOM 448 CG PRO A 33 -15.388 11.122 -12.124 1.00 0.00 C ATOM 449 CD PRO A 33 -13.991 10.527 -12.322 1.00 0.00 C ATOM 0 HA PRO A 33 -15.571 7.967 -11.181 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -17.230 9.990 -12.361 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -16.623 10.015 -10.717 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -15.728 11.621 -13.031 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -15.381 11.871 -11.332 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.557 10.851 -13.268 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.312 10.848 -11.532 1.00 0.00 H new ATOM 457 N ASP A 34 -15.669 8.090 -14.380 1.00 0.00 N ATOM 458 CA ASP A 34 -16.210 7.414 -15.561 1.00 0.00 C ATOM 459 C ASP A 34 -16.199 5.906 -15.378 1.00 0.00 C ATOM 460 O ASP A 34 -17.201 5.203 -15.425 1.00 0.00 O ATOM 461 CB ASP A 34 -15.396 7.825 -16.802 1.00 0.00 C ATOM 462 CG ASP A 34 -15.764 7.015 -18.027 1.00 0.00 C ATOM 463 OD1 ASP A 34 -16.910 6.590 -18.124 1.00 0.00 O ATOM 464 OD2 ASP A 34 -14.900 6.818 -18.867 1.00 0.00 O ATOM 0 H ASP A 34 -14.900 8.732 -14.570 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.248 7.717 -15.700 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.560 8.883 -17.007 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.333 7.701 -16.594 1.00 0.00 H new ATOM 469 N HIS A 35 -15.002 5.426 -15.043 1.00 0.00 N ATOM 470 CA HIS A 35 -14.820 3.989 -14.861 1.00 0.00 C ATOM 471 C HIS A 35 -15.446 3.455 -13.584 1.00 0.00 C ATOM 472 O HIS A 35 -15.085 2.383 -13.100 1.00 0.00 O ATOM 473 CB HIS A 35 -13.320 3.657 -14.834 1.00 0.00 C ATOM 474 CG HIS A 35 -12.726 3.811 -16.213 1.00 0.00 C ATOM 475 ND1 HIS A 35 -12.560 2.783 -17.063 1.00 0.00 N ATOM 476 CD2 HIS A 35 -12.270 4.988 -16.846 1.00 0.00 C ATOM 477 CE1 HIS A 35 -12.020 3.296 -18.180 1.00 0.00 C ATOM 478 NE2 HIS A 35 -11.836 4.620 -18.066 1.00 0.00 N ATOM 0 H HIS A 35 -14.167 5.993 -14.896 1.00 0.00 H new ATOM 0 HA HIS A 35 -15.324 3.511 -15.702 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.807 4.316 -14.134 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.172 2.637 -14.479 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.270 5.986 -16.433 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.767 2.718 -19.056 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.439 5.236 -18.775 1.00 0.00 H new ATOM 486 N ASN A 36 -16.379 4.223 -13.016 1.00 0.00 N ATOM 487 CA ASN A 36 -17.039 3.849 -11.784 1.00 0.00 C ATOM 488 C ASN A 36 -16.009 3.573 -10.692 1.00 0.00 C ATOM 489 O ASN A 36 -15.757 2.448 -10.272 1.00 0.00 O ATOM 490 CB ASN A 36 -17.998 2.658 -12.004 1.00 0.00 C ATOM 491 CG ASN A 36 -18.619 2.127 -10.718 1.00 0.00 C ATOM 492 OD1 ASN A 36 -19.053 0.990 -10.612 1.00 0.00 O ATOM 493 ND2 ASN A 36 -18.633 2.963 -9.687 1.00 0.00 N ATOM 0 H ASN A 36 -16.690 5.114 -13.402 1.00 0.00 H new ATOM 0 HA ASN A 36 -17.654 4.684 -11.449 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -18.794 2.965 -12.682 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -17.454 1.851 -12.495 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -19.010 2.659 -8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -18.267 3.909 -9.793 1.00 0.00 H new ATOM 500 N CYS A 37 -15.416 4.658 -10.212 1.00 0.00 N ATOM 501 CA CYS A 37 -14.486 4.491 -9.103 1.00 0.00 C ATOM 502 C CYS A 37 -15.256 4.147 -7.834 1.00 0.00 C ATOM 503 O CYS A 37 -16.461 4.354 -7.733 1.00 0.00 O ATOM 504 CB CYS A 37 -13.660 5.775 -8.948 1.00 0.00 C ATOM 505 SG CYS A 37 -12.789 5.948 -7.367 1.00 0.00 S ATOM 0 H CYS A 37 -15.550 5.612 -10.549 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.799 3.668 -9.299 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.928 5.816 -9.754 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.322 6.631 -9.075 1.00 0.00 H new ATOM 510 N GLN A 38 -14.518 3.592 -6.868 1.00 0.00 N ATOM 511 CA GLN A 38 -15.103 3.240 -5.581 1.00 0.00 C ATOM 512 C GLN A 38 -14.685 4.217 -4.501 1.00 0.00 C ATOM 513 O GLN A 38 -15.500 4.756 -3.766 1.00 0.00 O ATOM 514 CB GLN A 38 -14.682 1.809 -5.207 1.00 0.00 C ATOM 515 CG GLN A 38 -15.209 0.777 -6.222 1.00 0.00 C ATOM 516 CD GLN A 38 -16.616 0.343 -5.871 1.00 0.00 C ATOM 517 OE1 GLN A 38 -17.354 0.972 -5.133 1.00 0.00 O ATOM 518 NE2 GLN A 38 -16.990 -0.823 -6.355 1.00 0.00 N ATOM 0 H GLN A 38 -13.524 3.380 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 38 -16.189 3.290 -5.664 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.595 1.750 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -15.058 1.567 -4.213 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -15.196 1.207 -7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -14.550 -0.091 -6.239 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -16.366 -1.343 -6.972 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -17.904 -1.206 -6.113 1.00 0.00 H new ATOM 527 N SER A 39 -13.368 4.405 -4.396 1.00 0.00 N ATOM 528 CA SER A 39 -12.873 5.240 -3.300 1.00 0.00 C ATOM 529 C SER A 39 -11.604 5.918 -3.761 1.00 0.00 C ATOM 530 O SER A 39 -11.015 5.507 -4.756 1.00 0.00 O ATOM 531 CB SER A 39 -12.533 4.400 -2.049 1.00 0.00 C ATOM 532 OG SER A 39 -13.418 3.277 -1.910 1.00 0.00 O ATOM 0 H SER A 39 -12.659 4.016 -5.018 1.00 0.00 H new ATOM 0 HA SER A 39 -13.651 5.957 -3.037 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.504 4.047 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 39 -12.598 5.027 -1.160 1.00 0.00 H new ATOM 0 HG SER A 39 -13.175 2.766 -1.110 1.00 0.00 H new ATOM 538 N ASN A 40 -11.169 6.927 -2.982 1.00 0.00 N ATOM 539 CA ASN A 40 -9.967 7.697 -3.334 1.00 0.00 C ATOM 540 C ASN A 40 -10.028 8.199 -4.773 1.00 0.00 C ATOM 541 O ASN A 40 -9.042 8.267 -5.493 1.00 0.00 O ATOM 542 CB ASN A 40 -8.697 6.851 -3.133 1.00 0.00 C ATOM 543 CG ASN A 40 -7.438 7.697 -3.214 1.00 0.00 C ATOM 544 OD1 ASN A 40 -7.173 8.538 -2.369 1.00 0.00 O ATOM 545 ND2 ASN A 40 -6.644 7.432 -4.234 1.00 0.00 N ATOM 0 H ASN A 40 -11.625 7.222 -2.119 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.929 8.560 -2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.740 6.355 -2.163 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -8.658 6.068 -3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.766 7.939 -4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.909 6.720 -4.915 1.00 0.00 H new ATOM 552 N CYS A 41 -11.263 8.455 -5.208 1.00 0.00 N ATOM 553 CA CYS A 41 -11.445 8.882 -6.579 1.00 0.00 C ATOM 554 C CYS A 41 -10.818 10.243 -6.716 1.00 0.00 C ATOM 555 O CYS A 41 -10.716 10.965 -5.739 1.00 0.00 O ATOM 556 CB CYS A 41 -12.941 8.955 -6.909 1.00 0.00 C ATOM 557 SG CYS A 41 -13.832 7.440 -6.440 1.00 0.00 S ATOM 0 H CYS A 41 -12.114 8.376 -4.651 1.00 0.00 H new ATOM 0 HA CYS A 41 -10.980 8.176 -7.267 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -13.383 9.807 -6.392 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.066 9.130 -7.978 1.00 0.00 H new ATOM 562 N LYS A 42 -10.405 10.560 -7.943 1.00 0.00 N ATOM 563 CA LYS A 42 -9.844 11.886 -8.167 1.00 0.00 C ATOM 564 C LYS A 42 -10.860 12.926 -7.710 1.00 0.00 C ATOM 565 O LYS A 42 -12.026 12.751 -8.060 1.00 0.00 O ATOM 566 CB LYS A 42 -9.593 12.065 -9.677 1.00 0.00 C ATOM 567 CG LYS A 42 -8.262 12.756 -9.980 1.00 0.00 C ATOM 568 CD LYS A 42 -8.248 13.363 -11.384 1.00 0.00 C ATOM 569 CE LYS A 42 -8.483 12.296 -12.459 1.00 0.00 C ATOM 570 NZ LYS A 42 -9.883 12.190 -12.834 1.00 0.00 N ATOM 0 H LYS A 42 -10.445 9.949 -8.759 1.00 0.00 H new ATOM 0 HA LYS A 42 -8.911 12.003 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.609 11.089 -10.161 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -10.406 12.648 -10.109 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.082 13.539 -9.243 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.449 12.037 -9.886 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.018 14.131 -11.457 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.291 13.854 -11.560 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.890 12.536 -13.342 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.133 11.331 -12.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.972 11.584 -13.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.422 11.774 -12.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.258 13.136 -13.048 1.00 0.00 H new ATOM 584 N ASP A 43 -10.370 13.933 -6.978 1.00 0.00 N ATOM 585 CA ASP A 43 -11.175 15.053 -6.523 1.00 0.00 C ATOM 586 C ASP A 43 -11.836 15.794 -7.703 1.00 0.00 C ATOM 587 O ASP A 43 -11.524 15.491 -8.863 1.00 0.00 O ATOM 588 CB ASP A 43 -10.290 16.023 -5.702 1.00 0.00 C ATOM 589 CG ASP A 43 -9.798 15.464 -4.373 1.00 0.00 C ATOM 590 OD1 ASP A 43 -10.576 15.405 -3.420 1.00 0.00 O ATOM 591 OD2 ASP A 43 -8.619 15.106 -4.287 1.00 0.00 O ATOM 592 OXT ASP A 43 -12.658 16.677 -7.459 1.00 0.00 O ATOM 0 H ASP A 43 -9.394 13.986 -6.687 1.00 0.00 H new ATOM 0 HA ASP A 43 -11.976 14.667 -5.893 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -9.426 16.304 -6.305 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -10.855 16.935 -5.510 1.00 0.00 H new TER 597 ASP A 43