USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 ASP N :NH3+ -118:sc= 0.147 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -123:sc= 0.654 USER MOD Single : A 6 ASN : amide:sc= 2.83 K(o=2.8,f=-7.7!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.649 (180deg=-2.53!) USER MOD Single : A 15 LYS NZ :NH3+ -136:sc= 0.603 (180deg=-2.92!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.372 USER MOD Single : A 18 SER OG : rot 154:sc= 1.33 USER MOD Single : A 22 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 29 SER OG : rot 0:sc= 1.19 USER MOD Single : A 33 ASN : amide:sc= -1.38 X(o=-1.4,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= -0.698! (180deg=-1.05) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot -83:sc= 0.44 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.973 12.738 5.751 1.00 0.00 N ATOM 2 CA ASP A 1 -0.436 11.734 6.666 1.00 0.00 C ATOM 3 C ASP A 1 0.796 11.079 6.043 1.00 0.00 C ATOM 4 O ASP A 1 1.101 11.315 4.870 1.00 0.00 O ATOM 5 CB ASP A 1 -1.499 10.674 6.983 1.00 0.00 C ATOM 6 CG ASP A 1 -1.135 9.815 8.185 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.146 10.144 8.878 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.842 8.820 8.437 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.930 13.675 6.200 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.410 12.747 4.876 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.962 12.508 5.524 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.150 12.221 7.598 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.453 11.167 7.170 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.637 10.033 6.112 1.00 0.00 H new ATOM 14 N ARG A 2 1.497 10.269 6.823 1.00 0.00 N ATOM 15 CA ARG A 2 2.693 9.577 6.359 1.00 0.00 C ATOM 16 C ARG A 2 2.747 8.175 6.956 1.00 0.00 C ATOM 17 O ARG A 2 2.663 8.009 8.170 1.00 0.00 O ATOM 18 CB ARG A 2 3.956 10.355 6.757 1.00 0.00 C ATOM 19 CG ARG A 2 4.036 11.754 6.165 1.00 0.00 C ATOM 20 CD ARG A 2 4.263 11.717 4.663 1.00 0.00 C ATOM 21 NE ARG A 2 4.036 13.024 4.042 1.00 0.00 N ATOM 22 CZ ARG A 2 4.371 13.322 2.786 1.00 0.00 C ATOM 23 NH1 ARG A 2 5.018 12.434 2.042 1.00 0.00 N ATOM 24 NH2 ARG A 2 4.070 14.514 2.277 1.00 0.00 N ATOM 0 H ARG A 2 1.254 10.072 7.794 1.00 0.00 H new ATOM 0 HA ARG A 2 2.651 9.508 5.272 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.997 10.429 7.844 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.833 9.789 6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.114 12.293 6.380 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.846 12.305 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.283 11.390 4.458 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.596 10.981 4.213 1.00 0.00 H new ATOM 0 HE ARG A 2 3.594 13.751 4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.260 11.522 2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.274 12.663 1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.581 15.204 2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.328 14.738 1.316 1.00 0.00 H new ATOM 37 N ILE A 3 2.893 7.171 6.104 1.00 0.00 N ATOM 38 CA ILE A 3 2.956 5.792 6.568 1.00 0.00 C ATOM 39 C ILE A 3 3.961 4.985 5.758 1.00 0.00 C ATOM 40 O ILE A 3 3.959 5.011 4.528 1.00 0.00 O ATOM 41 CB ILE A 3 1.569 5.108 6.520 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.688 3.610 6.835 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.898 5.327 5.169 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.359 2.883 6.860 1.00 0.00 C ATOM 0 H ILE A 3 2.970 7.283 5.093 1.00 0.00 H new ATOM 0 HA ILE A 3 3.285 5.822 7.607 1.00 0.00 H new ATOM 0 HB ILE A 3 0.942 5.566 7.284 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.334 3.142 6.092 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.176 3.489 7.802 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.075 4.836 5.162 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.767 6.395 4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.522 4.907 4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.524 1.830 7.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.283 3.324 7.623 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.122 2.971 5.886 1.00 0.00 H new ATOM 56 N ALA A 4 4.815 4.271 6.470 1.00 0.00 N ATOM 57 CA ALA A 4 5.835 3.445 5.843 1.00 0.00 C ATOM 58 C ALA A 4 5.313 2.034 5.606 1.00 0.00 C ATOM 59 O ALA A 4 4.862 1.366 6.536 1.00 0.00 O ATOM 60 CB ALA A 4 7.088 3.413 6.704 1.00 0.00 C ATOM 0 H ALA A 4 4.823 4.246 7.490 1.00 0.00 H new ATOM 0 HA ALA A 4 6.088 3.881 4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.844 2.791 6.224 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.473 4.426 6.823 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.846 2.999 7.683 1.00 0.00 H new ATOM 66 N THR A 5 5.379 1.593 4.357 1.00 0.00 N ATOM 67 CA THR A 5 4.920 0.267 3.970 1.00 0.00 C ATOM 68 C THR A 5 5.154 0.071 2.473 1.00 0.00 C ATOM 69 O THR A 5 5.984 0.761 1.880 1.00 0.00 O ATOM 70 CB THR A 5 3.421 0.065 4.332 1.00 0.00 C ATOM 71 OG1 THR A 5 3.010 -1.284 4.069 1.00 0.00 O ATOM 72 CG2 THR A 5 2.529 1.030 3.564 1.00 0.00 C ATOM 0 H THR A 5 5.752 2.145 3.584 1.00 0.00 H new ATOM 0 HA THR A 5 5.488 -0.482 4.522 1.00 0.00 H new ATOM 0 HB THR A 5 3.315 0.269 5.397 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.250 -1.280 3.450 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.488 0.862 3.841 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.808 2.055 3.807 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.651 0.865 2.494 1.00 0.00 H new ATOM 80 N ASN A 6 4.421 -0.847 1.874 1.00 0.00 N ATOM 81 CA ASN A 6 4.533 -1.123 0.448 1.00 0.00 C ATOM 82 C ASN A 6 3.204 -1.641 -0.087 1.00 0.00 C ATOM 83 O ASN A 6 2.183 -1.543 0.591 1.00 0.00 O ATOM 84 CB ASN A 6 5.671 -2.118 0.162 1.00 0.00 C ATOM 85 CG ASN A 6 5.513 -3.449 0.873 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.588 -4.215 0.599 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.428 -3.743 1.783 1.00 0.00 N ATOM 0 H ASN A 6 3.732 -1.423 2.357 1.00 0.00 H new ATOM 0 HA ASN A 6 4.777 -0.194 -0.067 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.725 -2.295 -0.912 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.618 -1.668 0.459 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.382 -4.630 2.285 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.179 -3.083 1.982 1.00 0.00 H new ATOM 94 N CYS A 7 3.213 -2.163 -1.304 1.00 0.00 N ATOM 95 CA CYS A 7 1.994 -2.662 -1.933 1.00 0.00 C ATOM 96 C CYS A 7 1.429 -3.882 -1.205 1.00 0.00 C ATOM 97 O CYS A 7 0.284 -3.875 -0.757 1.00 0.00 O ATOM 98 CB CYS A 7 2.272 -3.027 -3.393 1.00 0.00 C ATOM 99 SG CYS A 7 3.285 -1.808 -4.293 1.00 0.00 S ATOM 0 H CYS A 7 4.051 -2.253 -1.879 1.00 0.00 H new ATOM 0 HA CYS A 7 1.252 -1.866 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.775 -3.993 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.321 -3.146 -3.913 1.00 0.00 H new ATOM 104 N CYS A 8 2.230 -4.935 -1.113 1.00 0.00 N ATOM 105 CA CYS A 8 1.804 -6.178 -0.477 1.00 0.00 C ATOM 106 C CYS A 8 1.487 -5.977 1.004 1.00 0.00 C ATOM 107 O CYS A 8 0.480 -6.470 1.496 1.00 0.00 O ATOM 108 CB CYS A 8 2.885 -7.247 -0.646 1.00 0.00 C ATOM 109 SG CYS A 8 2.292 -8.971 -0.524 1.00 0.00 S ATOM 0 H CYS A 8 3.184 -4.954 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 8 0.888 -6.507 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.361 -7.110 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.653 -7.088 0.111 1.00 0.00 H new ATOM 114 N ALA A 9 2.349 -5.255 1.710 1.00 0.00 N ATOM 115 CA ALA A 9 2.150 -5.004 3.137 1.00 0.00 C ATOM 116 C ALA A 9 1.022 -4.003 3.380 1.00 0.00 C ATOM 117 O ALA A 9 0.572 -3.824 4.512 1.00 0.00 O ATOM 118 CB ALA A 9 3.444 -4.517 3.772 1.00 0.00 C ATOM 0 H ALA A 9 3.192 -4.833 1.321 1.00 0.00 H new ATOM 0 HA ALA A 9 1.860 -5.945 3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.282 -4.334 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.218 -5.275 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.761 -3.593 3.289 1.00 0.00 H new ATOM 124 N GLY A 10 0.579 -3.352 2.315 1.00 0.00 N ATOM 125 CA GLY A 10 -0.487 -2.379 2.425 1.00 0.00 C ATOM 126 C GLY A 10 -1.840 -3.024 2.653 1.00 0.00 C ATOM 127 O GLY A 10 -2.121 -4.099 2.124 1.00 0.00 O ATOM 0 H GLY A 10 0.942 -3.482 1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.269 -1.698 3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.523 -1.779 1.516 1.00 0.00 H new ATOM 131 N THR A 11 -2.682 -2.360 3.430 1.00 0.00 N ATOM 132 CA THR A 11 -4.016 -2.863 3.721 1.00 0.00 C ATOM 133 C THR A 11 -4.888 -2.860 2.463 1.00 0.00 C ATOM 134 O THR A 11 -4.867 -1.901 1.688 1.00 0.00 O ATOM 135 CB THR A 11 -4.679 -2.013 4.821 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.761 -1.845 5.908 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.955 -2.670 5.329 1.00 0.00 C ATOM 0 H THR A 11 -2.464 -1.467 3.872 1.00 0.00 H new ATOM 0 HA THR A 11 -3.921 -3.890 4.072 1.00 0.00 H new ATOM 0 HB THR A 11 -4.940 -1.043 4.398 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.180 -1.303 6.609 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.401 -2.047 6.105 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.659 -2.783 4.505 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.720 -3.651 5.742 1.00 0.00 H new ATOM 145 N LYS A 12 -5.646 -3.945 2.268 1.00 0.00 N ATOM 146 CA LYS A 12 -6.530 -4.089 1.107 1.00 0.00 C ATOM 147 C LYS A 12 -7.403 -2.853 0.905 1.00 0.00 C ATOM 148 O LYS A 12 -8.010 -2.349 1.849 1.00 0.00 O ATOM 149 CB LYS A 12 -7.450 -5.305 1.275 1.00 0.00 C ATOM 150 CG LYS A 12 -6.800 -6.652 0.998 1.00 0.00 C ATOM 151 CD LYS A 12 -7.792 -7.785 1.243 1.00 0.00 C ATOM 152 CE LYS A 12 -7.262 -9.130 0.768 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.145 -9.195 -0.714 1.00 0.00 N ATOM 0 H LYS A 12 -5.664 -4.741 2.905 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.887 -4.219 0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.838 -5.309 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.305 -5.188 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.447 -6.687 -0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.927 -6.780 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.019 -7.842 2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.727 -7.563 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.286 -9.313 1.216 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.925 -9.923 1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.284 -10.176 -1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.868 -8.586 -1.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.200 -8.869 -1.002 1.00 0.00 H new ATOM 166 N GLY A 13 -7.471 -2.381 -0.332 1.00 0.00 N ATOM 167 CA GLY A 13 -8.285 -1.221 -0.640 1.00 0.00 C ATOM 168 C GLY A 13 -7.555 0.091 -0.445 1.00 0.00 C ATOM 169 O GLY A 13 -7.753 1.031 -1.215 1.00 0.00 O ATOM 0 H GLY A 13 -6.976 -2.781 -1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.626 -1.289 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.174 -1.232 -0.009 1.00 0.00 H new ATOM 173 N CYS A 14 -6.720 0.166 0.584 1.00 0.00 N ATOM 174 CA CYS A 14 -5.971 1.381 0.863 1.00 0.00 C ATOM 175 C CYS A 14 -4.983 1.645 -0.264 1.00 0.00 C ATOM 176 O CYS A 14 -4.039 0.889 -0.463 1.00 0.00 O ATOM 177 CB CYS A 14 -5.233 1.261 2.197 1.00 0.00 C ATOM 178 SG CYS A 14 -6.314 0.848 3.607 1.00 0.00 S ATOM 0 H CYS A 14 -6.546 -0.599 1.236 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.667 2.217 0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.462 0.496 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.725 2.202 2.405 1.00 0.00 H new ATOM 183 N LYS A 15 -5.220 2.710 -1.008 1.00 0.00 N ATOM 184 CA LYS A 15 -4.365 3.063 -2.129 1.00 0.00 C ATOM 185 C LYS A 15 -3.236 3.972 -1.665 1.00 0.00 C ATOM 186 O LYS A 15 -3.478 5.077 -1.181 1.00 0.00 O ATOM 187 CB LYS A 15 -5.203 3.733 -3.221 1.00 0.00 C ATOM 188 CG LYS A 15 -6.348 2.854 -3.705 1.00 0.00 C ATOM 189 CD LYS A 15 -7.313 3.608 -4.602 1.00 0.00 C ATOM 190 CE LYS A 15 -8.500 2.738 -4.995 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.095 1.567 -5.817 1.00 0.00 N ATOM 0 H LYS A 15 -6.001 3.349 -0.856 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.916 2.160 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.607 4.671 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.560 3.983 -4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.943 2.000 -4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.888 2.459 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.669 4.501 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.792 3.943 -5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.006 2.389 -4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.219 3.339 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.756 1.455 -6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.134 1.717 -6.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.111 0.709 -5.230 1.00 0.00 H new ATOM 204 N TYR A 16 -2.007 3.491 -1.794 1.00 0.00 N ATOM 205 CA TYR A 16 -0.843 4.252 -1.369 1.00 0.00 C ATOM 206 C TYR A 16 -0.238 5.041 -2.524 1.00 0.00 C ATOM 207 O TYR A 16 -0.079 4.533 -3.639 1.00 0.00 O ATOM 208 CB TYR A 16 0.205 3.329 -0.739 1.00 0.00 C ATOM 209 CG TYR A 16 -0.311 2.557 0.459 1.00 0.00 C ATOM 210 CD1 TYR A 16 -0.999 1.360 0.298 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.123 3.033 1.751 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.483 0.662 1.387 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.603 2.339 2.845 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.283 1.154 2.659 1.00 0.00 C ATOM 215 OH TYR A 16 -1.766 0.459 3.746 1.00 0.00 O ATOM 0 H TYR A 16 -1.791 2.576 -2.190 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.173 4.968 -0.617 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.556 2.623 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.066 3.924 -0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.158 0.969 -0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.407 3.961 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.016 -0.266 1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.446 2.723 3.842 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.540 0.940 4.569 1.00 0.00 H new ATOM 225 N PHE A 17 0.094 6.289 -2.237 1.00 0.00 N ATOM 226 CA PHE A 17 0.682 7.190 -3.210 1.00 0.00 C ATOM 227 C PHE A 17 2.046 7.659 -2.719 1.00 0.00 C ATOM 228 O PHE A 17 2.352 7.585 -1.513 1.00 0.00 O ATOM 229 CB PHE A 17 -0.198 8.427 -3.435 1.00 0.00 C ATOM 230 CG PHE A 17 -1.586 8.170 -3.973 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.466 7.314 -3.328 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.011 8.809 -5.125 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.738 7.100 -3.824 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.281 8.598 -5.626 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.146 7.743 -4.975 1.00 0.00 C ATOM 0 H PHE A 17 -0.038 6.706 -1.316 1.00 0.00 H new ATOM 0 HA PHE A 17 0.775 6.644 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.291 8.958 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.319 9.094 -4.125 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.153 6.808 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.341 9.482 -5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.412 6.430 -3.311 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.597 9.102 -6.527 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.139 7.577 -5.365 1.00 0.00 H new ATOM 245 N SER A 18 2.850 8.165 -3.643 1.00 0.00 N ATOM 246 CA SER A 18 4.163 8.678 -3.307 1.00 0.00 C ATOM 247 C SER A 18 4.051 10.084 -2.749 1.00 0.00 C ATOM 248 O SER A 18 3.021 10.747 -2.898 1.00 0.00 O ATOM 249 CB SER A 18 5.084 8.675 -4.524 1.00 0.00 C ATOM 250 OG SER A 18 4.368 8.956 -5.710 1.00 0.00 O ATOM 0 H SER A 18 2.612 8.230 -4.633 1.00 0.00 H new ATOM 0 HA SER A 18 4.594 8.024 -2.549 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.872 9.416 -4.388 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.571 7.704 -4.612 1.00 0.00 H new ATOM 0 HG SER A 18 4.972 9.355 -6.370 1.00 0.00 H new ATOM 256 N ASP A 19 5.121 10.532 -2.118 1.00 0.00 N ATOM 257 CA ASP A 19 5.177 11.866 -1.538 1.00 0.00 C ATOM 258 C ASP A 19 4.995 12.926 -2.610 1.00 0.00 C ATOM 259 O ASP A 19 4.496 14.017 -2.332 1.00 0.00 O ATOM 260 CB ASP A 19 6.503 12.078 -0.806 1.00 0.00 C ATOM 261 CG ASP A 19 7.706 11.969 -1.718 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.888 10.894 -2.325 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.465 12.951 -1.813 1.00 0.00 O ATOM 0 H ASP A 19 5.973 9.986 -1.992 1.00 0.00 H new ATOM 0 HA ASP A 19 4.363 11.958 -0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.499 13.061 -0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.592 11.342 -0.007 1.00 0.00 H new ATOM 268 N ASP A 20 5.400 12.591 -3.829 1.00 0.00 N ATOM 269 CA ASP A 20 5.279 13.515 -4.956 1.00 0.00 C ATOM 270 C ASP A 20 3.808 13.762 -5.306 1.00 0.00 C ATOM 271 O ASP A 20 3.438 14.867 -5.707 1.00 0.00 O ATOM 272 CB ASP A 20 6.064 13.010 -6.181 1.00 0.00 C ATOM 273 CG ASP A 20 5.441 11.802 -6.858 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.398 11.953 -7.520 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.994 10.695 -6.727 1.00 0.00 O ATOM 0 H ASP A 20 5.814 11.689 -4.065 1.00 0.00 H new ATOM 0 HA ASP A 20 5.717 14.466 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.145 13.819 -6.907 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.078 12.757 -5.871 1.00 0.00 H new ATOM 280 N GLY A 21 2.965 12.740 -5.137 1.00 0.00 N ATOM 281 CA GLY A 21 1.551 12.899 -5.430 1.00 0.00 C ATOM 282 C GLY A 21 1.007 11.857 -6.394 1.00 0.00 C ATOM 283 O GLY A 21 -0.204 11.780 -6.610 1.00 0.00 O ATOM 0 H GLY A 21 3.236 11.814 -4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.988 12.849 -4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.385 13.891 -5.849 1.00 0.00 H new ATOM 287 N THR A 22 1.888 11.069 -6.988 1.00 0.00 N ATOM 288 CA THR A 22 1.477 10.053 -7.948 1.00 0.00 C ATOM 289 C THR A 22 1.107 8.744 -7.248 1.00 0.00 C ATOM 290 O THR A 22 1.685 8.379 -6.224 1.00 0.00 O ATOM 291 CB THR A 22 2.596 9.790 -8.980 1.00 0.00 C ATOM 292 OG1 THR A 22 3.048 11.032 -9.532 1.00 0.00 O ATOM 293 CG2 THR A 22 2.114 8.888 -10.109 1.00 0.00 C ATOM 0 H THR A 22 2.894 11.112 -6.823 1.00 0.00 H new ATOM 0 HA THR A 22 0.595 10.432 -8.465 1.00 0.00 H new ATOM 0 HB THR A 22 3.414 9.288 -8.463 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.587 11.509 -8.867 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.927 8.724 -10.816 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.792 7.931 -9.698 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.277 9.362 -10.622 1.00 0.00 H new ATOM 301 N PHE A 23 0.128 8.045 -7.808 1.00 0.00 N ATOM 302 CA PHE A 23 -0.328 6.782 -7.252 1.00 0.00 C ATOM 303 C PHE A 23 0.734 5.709 -7.440 1.00 0.00 C ATOM 304 O PHE A 23 1.223 5.493 -8.548 1.00 0.00 O ATOM 305 CB PHE A 23 -1.637 6.356 -7.926 1.00 0.00 C ATOM 306 CG PHE A 23 -2.160 5.021 -7.469 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.308 4.738 -6.121 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.504 4.049 -8.395 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.788 3.512 -5.705 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.986 2.821 -7.985 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.128 2.552 -6.638 1.00 0.00 C ATOM 0 H PHE A 23 -0.367 8.335 -8.652 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.506 6.911 -6.184 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.395 7.115 -7.735 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.483 6.324 -9.005 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.045 5.485 -5.387 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.394 4.254 -9.450 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.897 3.304 -4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.251 2.072 -8.717 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.504 1.593 -6.315 1.00 0.00 H new ATOM 321 N VAL A 24 1.089 5.045 -6.354 1.00 0.00 N ATOM 322 CA VAL A 24 2.093 4.002 -6.402 1.00 0.00 C ATOM 323 C VAL A 24 1.449 2.623 -6.507 1.00 0.00 C ATOM 324 O VAL A 24 1.670 1.900 -7.478 1.00 0.00 O ATOM 325 CB VAL A 24 3.008 4.052 -5.162 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.948 2.858 -5.138 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.805 5.343 -5.133 1.00 0.00 C ATOM 0 H VAL A 24 0.695 5.211 -5.428 1.00 0.00 H new ATOM 0 HA VAL A 24 2.697 4.177 -7.292 1.00 0.00 H new ATOM 0 HB VAL A 24 2.374 4.014 -4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.584 2.914 -4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.366 1.937 -5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.569 2.866 -6.034 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.444 5.357 -4.250 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.423 5.409 -6.028 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.122 6.192 -5.100 1.00 0.00 H new ATOM 337 N CYS A 25 0.658 2.266 -5.499 1.00 0.00 N ATOM 338 CA CYS A 25 -0.011 0.969 -5.467 1.00 0.00 C ATOM 339 C CYS A 25 -0.882 0.851 -4.226 1.00 0.00 C ATOM 340 O CYS A 25 -0.562 1.408 -3.178 1.00 0.00 O ATOM 341 CB CYS A 25 1.017 -0.169 -5.477 1.00 0.00 C ATOM 342 SG CYS A 25 2.235 -0.081 -4.123 1.00 0.00 S ATOM 0 H CYS A 25 0.464 2.858 -4.692 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.638 0.891 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.490 -1.121 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.547 -0.158 -6.430 1.00 0.00 H new ATOM 347 N GLU A 26 -1.976 0.120 -4.343 1.00 0.00 N ATOM 348 CA GLU A 26 -2.873 -0.081 -3.221 1.00 0.00 C ATOM 349 C GLU A 26 -2.528 -1.371 -2.493 1.00 0.00 C ATOM 350 O GLU A 26 -1.851 -2.240 -3.045 1.00 0.00 O ATOM 351 CB GLU A 26 -4.332 -0.068 -3.675 1.00 0.00 C ATOM 352 CG GLU A 26 -4.589 -0.788 -4.985 1.00 0.00 C ATOM 353 CD GLU A 26 -5.912 -0.378 -5.592 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.968 -0.655 -4.981 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.905 0.278 -6.654 1.00 0.00 O ATOM 0 H GLU A 26 -2.264 -0.344 -5.204 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.744 0.746 -2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.945 -0.524 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.660 0.967 -3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.783 -0.570 -5.686 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.583 -1.865 -4.817 1.00 0.00 H new ATOM 362 N GLY A 27 -2.971 -1.469 -1.247 1.00 0.00 N ATOM 363 CA GLY A 27 -2.690 -2.634 -0.439 1.00 0.00 C ATOM 364 C GLY A 27 -3.215 -3.918 -1.042 1.00 0.00 C ATOM 365 O GLY A 27 -4.392 -4.016 -1.400 1.00 0.00 O ATOM 0 H GLY A 27 -3.526 -0.752 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.612 -2.720 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.130 -2.498 0.549 1.00 0.00 H new ATOM 369 N GLU A 28 -2.335 -4.900 -1.160 1.00 0.00 N ATOM 370 CA GLU A 28 -2.696 -6.179 -1.739 1.00 0.00 C ATOM 371 C GLU A 28 -2.345 -7.350 -0.821 1.00 0.00 C ATOM 372 O GLU A 28 -1.985 -8.424 -1.300 1.00 0.00 O ATOM 373 CB GLU A 28 -2.005 -6.348 -3.096 1.00 0.00 C ATOM 374 CG GLU A 28 -0.549 -5.907 -3.092 1.00 0.00 C ATOM 375 CD GLU A 28 0.174 -6.227 -4.382 1.00 0.00 C ATOM 376 OE1 GLU A 28 -0.326 -5.859 -5.464 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.251 -6.858 -4.326 1.00 0.00 O ATOM 0 H GLU A 28 -1.362 -4.832 -0.860 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.778 -6.186 -1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.059 -7.395 -3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.549 -5.774 -3.846 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.502 -4.833 -2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.032 -6.391 -2.263 1.00 0.00 H new ATOM 384 N SER A 29 -2.475 -7.155 0.493 1.00 0.00 N ATOM 385 CA SER A 29 -2.194 -8.230 1.444 1.00 0.00 C ATOM 386 C SER A 29 -3.176 -9.370 1.207 1.00 0.00 C ATOM 387 O SER A 29 -4.345 -9.269 1.587 1.00 0.00 O ATOM 388 CB SER A 29 -2.339 -7.740 2.888 1.00 0.00 C ATOM 389 OG SER A 29 -1.533 -6.607 3.138 1.00 0.00 O ATOM 0 H SER A 29 -2.769 -6.275 0.917 1.00 0.00 H new ATOM 0 HA SER A 29 -1.169 -8.567 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.383 -7.495 3.086 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.064 -8.541 3.574 1.00 0.00 H new ATOM 0 HG SER A 29 -1.044 -6.368 2.323 1.00 0.00 H new ATOM 395 N ASP A 30 -2.721 -10.430 0.552 1.00 0.00 N ATOM 396 CA ASP A 30 -3.593 -11.553 0.242 1.00 0.00 C ATOM 397 C ASP A 30 -2.793 -12.729 -0.303 1.00 0.00 C ATOM 398 O ASP A 30 -2.081 -12.594 -1.293 1.00 0.00 O ATOM 399 CB ASP A 30 -4.630 -11.101 -0.794 1.00 0.00 C ATOM 400 CG ASP A 30 -5.782 -12.068 -0.985 1.00 0.00 C ATOM 401 OD1 ASP A 30 -5.683 -13.226 -0.545 1.00 0.00 O ATOM 402 OD2 ASP A 30 -6.795 -11.650 -1.587 1.00 0.00 O ATOM 0 H ASP A 30 -1.760 -10.535 0.227 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.092 -11.880 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.030 -10.133 -0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.130 -10.955 -1.752 1.00 0.00 H new ATOM 407 N PRO A 31 -2.907 -13.901 0.338 1.00 0.00 N ATOM 408 CA PRO A 31 -2.202 -15.114 -0.086 1.00 0.00 C ATOM 409 C PRO A 31 -2.778 -15.690 -1.380 1.00 0.00 C ATOM 410 O PRO A 31 -2.238 -16.647 -1.936 1.00 0.00 O ATOM 411 CB PRO A 31 -2.419 -16.098 1.076 1.00 0.00 C ATOM 412 CG PRO A 31 -3.021 -15.292 2.183 1.00 0.00 C ATOM 413 CD PRO A 31 -3.730 -14.147 1.526 1.00 0.00 C ATOM 0 HA PRO A 31 -1.151 -14.915 -0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -3.080 -16.913 0.781 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.477 -16.549 1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.714 -15.894 2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.252 -14.933 2.867 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.756 -14.403 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.776 -13.273 2.175 1.00 0.00 H new ATOM 421 N ARG A 32 -3.883 -15.106 -1.843 1.00 0.00 N ATOM 422 CA ARG A 32 -4.546 -15.555 -3.063 1.00 0.00 C ATOM 423 C ARG A 32 -3.600 -15.493 -4.258 1.00 0.00 C ATOM 424 O ARG A 32 -3.551 -16.420 -5.068 1.00 0.00 O ATOM 425 CB ARG A 32 -5.789 -14.700 -3.332 1.00 0.00 C ATOM 426 CG ARG A 32 -6.564 -15.113 -4.574 1.00 0.00 C ATOM 427 CD ARG A 32 -7.057 -16.547 -4.473 1.00 0.00 C ATOM 428 NE ARG A 32 -7.802 -16.958 -5.666 1.00 0.00 N ATOM 429 CZ ARG A 32 -8.302 -18.181 -5.849 1.00 0.00 C ATOM 430 NH1 ARG A 32 -8.133 -19.115 -4.917 1.00 0.00 N ATOM 431 NH2 ARG A 32 -8.967 -18.470 -6.963 1.00 0.00 N ATOM 0 H ARG A 32 -4.339 -14.316 -1.387 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.848 -16.593 -2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.451 -14.756 -2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.486 -13.658 -3.434 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.413 -14.444 -4.713 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.928 -15.007 -5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.206 -17.213 -4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.694 -16.650 -3.595 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.947 -16.266 -6.402 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.621 -18.896 -4.062 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.515 -20.050 -5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.096 -17.756 -7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.349 -19.406 -7.101 1.00 0.00 H new ATOM 444 N ASN A 33 -2.846 -14.408 -4.363 1.00 0.00 N ATOM 445 CA ASN A 33 -1.898 -14.256 -5.458 1.00 0.00 C ATOM 446 C ASN A 33 -0.497 -14.667 -5.013 1.00 0.00 C ATOM 447 O ASN A 33 -0.121 -14.463 -3.860 1.00 0.00 O ATOM 448 CB ASN A 33 -1.919 -12.828 -6.044 1.00 0.00 C ATOM 449 CG ASN A 33 -1.685 -11.698 -5.044 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.883 -10.531 -5.380 1.00 0.00 O ATOM 451 ND2 ASN A 33 -1.240 -12.009 -3.840 1.00 0.00 N ATOM 0 H ASN A 33 -2.871 -13.626 -3.709 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.205 -14.924 -6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.158 -12.763 -6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.883 -12.667 -6.527 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.051 -11.272 -3.160 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.085 -12.986 -3.590 1.00 0.00 H new ATOM 458 N PRO A 34 0.280 -15.286 -5.916 1.00 0.00 N ATOM 459 CA PRO A 34 1.638 -15.764 -5.617 1.00 0.00 C ATOM 460 C PRO A 34 2.653 -14.637 -5.423 1.00 0.00 C ATOM 461 O PRO A 34 3.591 -14.488 -6.209 1.00 0.00 O ATOM 462 CB PRO A 34 1.996 -16.609 -6.841 1.00 0.00 C ATOM 463 CG PRO A 34 1.160 -16.058 -7.942 1.00 0.00 C ATOM 464 CD PRO A 34 -0.120 -15.601 -7.301 1.00 0.00 C ATOM 0 HA PRO A 34 1.666 -16.312 -4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.058 -16.535 -7.076 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.780 -17.664 -6.670 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.665 -15.230 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.967 -16.815 -8.702 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.533 -14.729 -7.807 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.884 -16.378 -7.331 1.00 0.00 H new ATOM 472 N LYS A 35 2.468 -13.856 -4.372 1.00 0.00 N ATOM 473 CA LYS A 35 3.369 -12.757 -4.059 1.00 0.00 C ATOM 474 C LYS A 35 3.587 -12.664 -2.556 1.00 0.00 C ATOM 475 O LYS A 35 2.634 -12.691 -1.780 1.00 0.00 O ATOM 476 CB LYS A 35 2.819 -11.425 -4.583 1.00 0.00 C ATOM 477 CG LYS A 35 2.822 -11.305 -6.099 1.00 0.00 C ATOM 478 CD LYS A 35 2.364 -9.926 -6.551 1.00 0.00 C ATOM 479 CE LYS A 35 0.947 -9.632 -6.091 1.00 0.00 C ATOM 480 NZ LYS A 35 0.506 -8.266 -6.473 1.00 0.00 N ATOM 0 H LYS A 35 1.695 -13.964 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 35 4.321 -12.956 -4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.799 -11.298 -4.221 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.409 -10.610 -4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.825 -11.498 -6.478 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.168 -12.065 -6.526 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.041 -9.169 -6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.415 -9.862 -7.638 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.267 -10.366 -6.523 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.888 -9.742 -5.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.498 -8.145 -6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.074 -7.562 -5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.633 -8.134 -7.497 1.00 0.00 H new ATOM 493 N ALA A 36 4.845 -12.553 -2.158 1.00 0.00 N ATOM 494 CA ALA A 36 5.194 -12.449 -0.751 1.00 0.00 C ATOM 495 C ALA A 36 5.229 -10.988 -0.324 1.00 0.00 C ATOM 496 O ALA A 36 5.711 -10.130 -1.065 1.00 0.00 O ATOM 497 CB ALA A 36 6.537 -13.114 -0.486 1.00 0.00 C ATOM 0 H ALA A 36 5.643 -12.533 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 36 4.434 -12.964 -0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.783 -13.027 0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.482 -14.167 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.309 -12.624 -1.080 1.00 0.00 H new ATOM 503 N CYS A 37 4.717 -10.706 0.863 1.00 0.00 N ATOM 504 CA CYS A 37 4.692 -9.343 1.369 1.00 0.00 C ATOM 505 C CYS A 37 5.977 -9.020 2.121 1.00 0.00 C ATOM 506 O CYS A 37 6.275 -9.620 3.155 1.00 0.00 O ATOM 507 CB CYS A 37 3.485 -9.134 2.285 1.00 0.00 C ATOM 508 SG CYS A 37 1.869 -9.245 1.445 1.00 0.00 S ATOM 0 H CYS A 37 4.314 -11.400 1.493 1.00 0.00 H new ATOM 0 HA CYS A 37 4.610 -8.669 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.517 -9.876 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.568 -8.155 2.757 1.00 0.00 H new ATOM 513 N PRO A 38 6.758 -8.060 1.607 1.00 0.00 N ATOM 514 CA PRO A 38 8.015 -7.642 2.219 1.00 0.00 C ATOM 515 C PRO A 38 7.783 -6.774 3.450 1.00 0.00 C ATOM 516 O PRO A 38 6.921 -5.897 3.446 1.00 0.00 O ATOM 517 CB PRO A 38 8.716 -6.828 1.118 1.00 0.00 C ATOM 518 CG PRO A 38 7.861 -6.965 -0.103 1.00 0.00 C ATOM 519 CD PRO A 38 6.483 -7.300 0.385 1.00 0.00 C ATOM 0 HA PRO A 38 8.601 -8.495 2.563 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.816 -5.782 1.409 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.722 -7.205 0.934 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.855 -6.040 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.242 -7.747 -0.759 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.895 -6.405 0.587 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.926 -7.890 -0.343 1.00 0.00 H new ATOM 527 N ARG A 39 8.554 -7.024 4.498 1.00 0.00 N ATOM 528 CA ARG A 39 8.435 -6.260 5.734 1.00 0.00 C ATOM 529 C ARG A 39 9.032 -4.865 5.538 1.00 0.00 C ATOM 530 O ARG A 39 8.619 -3.902 6.181 1.00 0.00 O ATOM 531 CB ARG A 39 9.135 -7.004 6.884 1.00 0.00 C ATOM 532 CG ARG A 39 8.720 -6.549 8.280 1.00 0.00 C ATOM 533 CD ARG A 39 9.474 -5.304 8.731 1.00 0.00 C ATOM 534 NE ARG A 39 8.999 -4.799 10.024 1.00 0.00 N ATOM 535 CZ ARG A 39 9.184 -5.419 11.195 1.00 0.00 C ATOM 536 NH1 ARG A 39 9.881 -6.551 11.258 1.00 0.00 N ATOM 537 NH2 ARG A 39 8.682 -4.892 12.308 1.00 0.00 N ATOM 0 H ARG A 39 9.270 -7.750 4.518 1.00 0.00 H new ATOM 0 HA ARG A 39 7.382 -6.151 5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.930 -8.070 6.788 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.212 -6.876 6.780 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.649 -6.346 8.290 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.898 -7.356 8.991 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.537 -5.533 8.802 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.365 -4.524 7.977 1.00 0.00 H new ATOM 0 HE ARG A 39 8.493 -3.914 10.031 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.279 -6.953 10.409 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.017 -7.017 12.155 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.158 -4.018 12.267 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.821 -5.362 13.203 1.00 0.00 H new ATOM 550 N ASN A 40 10.009 -4.779 4.644 1.00 0.00 N ATOM 551 CA ASN A 40 10.680 -3.518 4.343 1.00 0.00 C ATOM 552 C ASN A 40 9.734 -2.541 3.646 1.00 0.00 C ATOM 553 O ASN A 40 8.956 -2.930 2.775 1.00 0.00 O ATOM 554 CB ASN A 40 11.905 -3.766 3.459 1.00 0.00 C ATOM 555 CG ASN A 40 12.660 -2.489 3.146 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.205 -1.844 4.040 1.00 0.00 O ATOM 557 ND2 ASN A 40 12.688 -2.110 1.878 1.00 0.00 N ATOM 0 H ASN A 40 10.358 -5.575 4.110 1.00 0.00 H new ATOM 0 HA ASN A 40 10.998 -3.077 5.288 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.574 -4.467 3.958 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.588 -4.235 2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.175 -1.254 1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.223 -2.674 1.167 1.00 0.00 H new ATOM 564 N ALA A 41 9.817 -1.275 4.033 1.00 0.00 N ATOM 565 CA ALA A 41 8.987 -0.235 3.447 1.00 0.00 C ATOM 566 C ALA A 41 9.535 0.190 2.090 1.00 0.00 C ATOM 567 O ALA A 41 10.750 0.268 1.900 1.00 0.00 O ATOM 568 CB ALA A 41 8.899 0.961 4.382 1.00 0.00 C ATOM 0 H ALA A 41 10.456 -0.944 4.756 1.00 0.00 H new ATOM 0 HA ALA A 41 7.985 -0.637 3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.274 1.731 3.930 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.461 0.650 5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.898 1.360 4.557 1.00 0.00 H new ATOM 574 N ASP A 42 8.641 0.471 1.156 1.00 0.00 N ATOM 575 CA ASP A 42 9.037 0.892 -0.181 1.00 0.00 C ATOM 576 C ASP A 42 9.435 2.355 -0.200 1.00 0.00 C ATOM 577 O ASP A 42 8.687 3.213 0.274 1.00 0.00 O ATOM 578 CB ASP A 42 7.904 0.672 -1.187 1.00 0.00 C ATOM 579 CG ASP A 42 7.948 -0.688 -1.855 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.873 -1.467 -1.571 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.053 -0.964 -2.686 1.00 0.00 O ATOM 0 H ASP A 42 7.633 0.415 1.298 1.00 0.00 H new ATOM 0 HA ASP A 42 9.895 0.283 -0.465 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.948 0.787 -0.677 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.952 1.446 -1.953 1.00 0.00 H new ATOM 586 N PRO A 43 10.612 2.659 -0.777 1.00 0.00 N ATOM 587 CA PRO A 43 11.125 4.028 -0.903 1.00 0.00 C ATOM 588 C PRO A 43 10.329 4.805 -1.948 1.00 0.00 C ATOM 589 O PRO A 43 10.874 5.311 -2.928 1.00 0.00 O ATOM 590 CB PRO A 43 12.582 3.842 -1.359 1.00 0.00 C ATOM 591 CG PRO A 43 12.859 2.376 -1.251 1.00 0.00 C ATOM 592 CD PRO A 43 11.531 1.689 -1.380 1.00 0.00 C ATOM 0 HA PRO A 43 11.046 4.593 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.719 4.191 -2.382 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.264 4.416 -0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.544 2.050 -2.034 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.330 2.138 -0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.279 1.484 -2.421 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.515 0.734 -0.855 1.00 0.00 H new ATOM 600 N ARG A 44 9.026 4.853 -1.730 1.00 0.00 N ATOM 601 CA ARG A 44 8.091 5.512 -2.622 1.00 0.00 C ATOM 602 C ARG A 44 6.743 5.658 -1.928 1.00 0.00 C ATOM 603 O ARG A 44 6.010 6.610 -2.171 1.00 0.00 O ATOM 604 CB ARG A 44 7.930 4.703 -3.917 1.00 0.00 C ATOM 605 CG ARG A 44 7.607 3.236 -3.671 1.00 0.00 C ATOM 606 CD ARG A 44 7.413 2.464 -4.964 1.00 0.00 C ATOM 607 NE ARG A 44 7.137 1.052 -4.706 1.00 0.00 N ATOM 608 CZ ARG A 44 6.788 0.167 -5.635 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.611 0.545 -6.898 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.602 -1.096 -5.284 1.00 0.00 N ATOM 0 H ARG A 44 8.582 4.428 -0.916 1.00 0.00 H new ATOM 0 HA ARG A 44 8.476 6.500 -2.875 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.137 5.147 -4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.849 4.773 -4.499 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.413 2.780 -3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.703 3.162 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.589 2.900 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.307 2.555 -5.581 1.00 0.00 H new ATOM 0 HE ARG A 44 7.218 0.722 -3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.743 1.522 -7.161 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.343 -0.142 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.727 -1.379 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.334 -1.786 -5.986 1.00 0.00 H new ATOM 623 N ILE A 45 6.422 4.702 -1.059 1.00 0.00 N ATOM 624 CA ILE A 45 5.159 4.735 -0.332 1.00 0.00 C ATOM 625 C ILE A 45 5.198 5.804 0.753 1.00 0.00 C ATOM 626 O ILE A 45 5.813 5.610 1.801 1.00 0.00 O ATOM 627 CB ILE A 45 4.845 3.372 0.322 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.814 2.262 -0.732 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.522 3.431 1.075 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.671 2.377 -1.714 1.00 0.00 C ATOM 0 H ILE A 45 7.016 3.901 -0.843 1.00 0.00 H new ATOM 0 HA ILE A 45 4.377 4.966 -1.055 1.00 0.00 H new ATOM 0 HB ILE A 45 5.637 3.145 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.755 2.272 -1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.750 1.298 -0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.318 2.461 1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.580 4.191 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.720 3.683 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.720 1.554 -2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.724 2.336 -1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.744 3.325 -2.248 1.00 0.00 H new ATOM 642 N ALA A 46 4.558 6.935 0.497 1.00 0.00 N ATOM 643 CA ALA A 46 4.543 8.017 1.466 1.00 0.00 C ATOM 644 C ALA A 46 3.266 8.011 2.291 1.00 0.00 C ATOM 645 O ALA A 46 3.300 8.263 3.496 1.00 0.00 O ATOM 646 CB ALA A 46 4.713 9.352 0.774 1.00 0.00 C ATOM 0 H ALA A 46 4.047 7.125 -0.365 1.00 0.00 H new ATOM 0 HA ALA A 46 5.381 7.861 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.699 10.151 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.664 9.367 0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.898 9.501 0.065 1.00 0.00 H new ATOM 652 N TYR A 47 2.138 7.744 1.643 1.00 0.00 N ATOM 653 CA TYR A 47 0.850 7.730 2.335 1.00 0.00 C ATOM 654 C TYR A 47 -0.177 6.931 1.550 1.00 0.00 C ATOM 655 O TYR A 47 -0.015 6.718 0.354 1.00 0.00 O ATOM 656 CB TYR A 47 0.349 9.162 2.574 1.00 0.00 C ATOM 657 CG TYR A 47 0.542 10.101 1.398 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.131 9.906 0.197 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.411 11.180 1.493 1.00 0.00 C ATOM 660 CE1 TYR A 47 0.058 10.760 -0.871 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.602 12.040 0.430 1.00 0.00 C ATOM 662 CZ TYR A 47 0.925 11.825 -0.750 1.00 0.00 C ATOM 663 OH TYR A 47 1.118 12.676 -1.811 1.00 0.00 O ATOM 0 H TYR A 47 2.086 7.535 0.646 1.00 0.00 H new ATOM 0 HA TYR A 47 0.990 7.247 3.302 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.712 9.125 2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.866 9.574 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.812 9.074 0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.947 11.349 2.415 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.471 10.594 -1.798 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.279 12.877 0.523 1.00 0.00 H new ATOM 0 HH TYR A 47 1.783 12.293 -2.421 1.00 0.00 H new ATOM 673 N GLY A 48 -1.228 6.485 2.221 1.00 0.00 N ATOM 674 CA GLY A 48 -2.253 5.710 1.553 1.00 0.00 C ATOM 675 C GLY A 48 -3.638 6.005 2.079 1.00 0.00 C ATOM 676 O GLY A 48 -3.846 6.063 3.288 1.00 0.00 O ATOM 0 H GLY A 48 -1.390 6.646 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.222 5.919 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.040 4.648 1.677 1.00 0.00 H new ATOM 680 N ILE A 49 -4.580 6.192 1.167 1.00 0.00 N ATOM 681 CA ILE A 49 -5.959 6.484 1.530 1.00 0.00 C ATOM 682 C ILE A 49 -6.788 5.204 1.523 1.00 0.00 C ATOM 683 O ILE A 49 -6.808 4.473 0.529 1.00 0.00 O ATOM 684 CB ILE A 49 -6.606 7.518 0.568 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.854 8.856 0.599 1.00 0.00 C ATOM 686 CG2 ILE A 49 -8.073 7.735 0.917 1.00 0.00 C ATOM 687 CD1 ILE A 49 -4.597 8.885 -0.246 1.00 0.00 C ATOM 0 H ILE A 49 -4.413 6.146 0.162 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.944 6.913 2.532 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.540 7.113 -0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.525 9.644 0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.589 9.087 1.631 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.506 8.463 0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.611 6.791 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.153 8.107 1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.128 9.866 -0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.903 8.122 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.854 8.688 -1.287 1.00 0.00 H new ATOM 699 N CYS A 50 -7.466 4.939 2.625 1.00 0.00 N ATOM 700 CA CYS A 50 -8.298 3.753 2.743 1.00 0.00 C ATOM 701 C CYS A 50 -9.751 4.082 2.408 1.00 0.00 C ATOM 702 O CYS A 50 -10.236 5.165 2.727 1.00 0.00 O ATOM 703 CB CYS A 50 -8.192 3.177 4.157 1.00 0.00 C ATOM 704 SG CYS A 50 -6.517 2.606 4.605 1.00 0.00 S ATOM 0 H CYS A 50 -7.457 5.532 3.455 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.945 3.006 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.509 3.936 4.872 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.886 2.342 4.251 1.00 0.00 H new ATOM 709 N PRO A 51 -10.475 3.156 1.752 1.00 0.00 N ATOM 710 CA PRO A 51 -11.877 3.357 1.379 1.00 0.00 C ATOM 711 C PRO A 51 -12.808 3.213 2.577 1.00 0.00 C ATOM 712 O PRO A 51 -13.772 2.447 2.554 1.00 0.00 O ATOM 713 CB PRO A 51 -12.151 2.258 0.339 1.00 0.00 C ATOM 714 CG PRO A 51 -10.839 1.577 0.105 1.00 0.00 C ATOM 715 CD PRO A 51 -9.997 1.843 1.321 1.00 0.00 C ATOM 0 HA PRO A 51 -12.055 4.361 0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.897 1.552 0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.540 2.684 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.979 0.506 -0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.356 1.963 -0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.143 1.085 2.090 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.933 1.856 1.084 1.00 0.00 H new ATOM 723 N LEU A 52 -12.495 3.959 3.616 1.00 0.00 N ATOM 724 CA LEU A 52 -13.264 3.956 4.849 1.00 0.00 C ATOM 725 C LEU A 52 -12.935 5.205 5.653 1.00 0.00 C ATOM 726 O LEU A 52 -13.820 5.852 6.213 1.00 0.00 O ATOM 727 CB LEU A 52 -12.953 2.700 5.671 1.00 0.00 C ATOM 728 CG LEU A 52 -13.770 2.537 6.955 1.00 0.00 C ATOM 729 CD1 LEU A 52 -15.249 2.378 6.635 1.00 0.00 C ATOM 730 CD2 LEU A 52 -13.266 1.346 7.755 1.00 0.00 C ATOM 0 H LEU A 52 -11.694 4.590 3.631 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.327 3.952 4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -13.117 1.825 5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -11.895 2.710 5.933 1.00 0.00 H new ATOM 0 HG LEU A 52 -13.647 3.437 7.558 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -15.811 2.264 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -15.603 3.261 6.102 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -15.394 1.496 6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -13.857 1.243 8.665 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -13.360 0.440 7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -12.219 1.501 8.017 1.00 0.00 H new ATOM 742 N ALA A 53 -11.650 5.531 5.687 1.00 0.00 N ATOM 743 CA ALA A 53 -11.150 6.694 6.396 1.00 0.00 C ATOM 744 C ALA A 53 -9.716 6.954 5.966 1.00 0.00 C ATOM 745 O ALA A 53 -9.117 6.034 5.359 1.00 0.00 O ATOM 746 CB ALA A 53 -11.223 6.482 7.903 1.00 0.00 C ATOM 747 OXT ALA A 53 -9.207 8.060 6.224 1.00 0.00 O ATOM 0 H ALA A 53 -10.923 4.990 5.219 1.00 0.00 H new ATOM 0 HA ALA A 53 -11.769 7.558 6.152 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -10.843 7.367 8.414 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -12.259 6.310 8.197 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -10.620 5.617 8.178 1.00 0.00 H new TER 753 ALA A 53