USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -0.504 K(o=-0.5,f=-3.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.541 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 20 ASN : amide:sc= -0.998 K(o=-1,f=-2.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0152) USER MOD Single : A 31 SER OG : rot -164:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.240 -7.037 -1.473 1.00 0.00 N ATOM 16 CA ILE A 2 -6.787 -6.255 -0.324 1.00 0.00 C ATOM 17 C ILE A 2 -5.473 -5.526 -0.598 1.00 0.00 C ATOM 18 O ILE A 2 -5.271 -4.438 -0.075 1.00 0.00 O ATOM 19 CB ILE A 2 -6.670 -7.166 0.910 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.385 -6.430 2.231 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.572 -8.232 0.755 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.516 -5.535 2.721 1.00 0.00 C ATOM 0 HA ILE A 2 -7.531 -5.483 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.660 -7.620 0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.165 -7.169 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.488 -5.823 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.533 -8.847 1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.795 -8.862 -0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.609 -7.743 0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.224 -5.059 3.657 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.724 -4.769 1.974 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.411 -6.136 2.883 1.00 0.00 H new ATOM 34 N CYS A 3 -4.574 -6.087 -1.402 1.00 0.00 N ATOM 35 CA CYS A 3 -3.397 -5.347 -1.845 1.00 0.00 C ATOM 36 C CYS A 3 -3.818 -4.041 -2.500 1.00 0.00 C ATOM 37 O CYS A 3 -3.347 -2.955 -2.155 1.00 0.00 O ATOM 38 CB CYS A 3 -2.571 -6.153 -2.851 1.00 0.00 C ATOM 39 SG CYS A 3 -0.814 -5.957 -2.579 1.00 0.00 S ATOM 0 H CYS A 3 -4.636 -7.041 -1.757 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.786 -5.151 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.835 -7.208 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.820 -5.834 -3.863 1.00 0.00 H new ATOM 44 N ASP A 4 -4.761 -4.157 -3.432 1.00 0.00 N ATOM 45 CA ASP A 4 -5.267 -3.004 -4.151 1.00 0.00 C ATOM 46 C ASP A 4 -5.935 -2.028 -3.186 1.00 0.00 C ATOM 47 O ASP A 4 -5.710 -0.819 -3.273 1.00 0.00 O ATOM 48 CB ASP A 4 -6.220 -3.419 -5.275 1.00 0.00 C ATOM 49 CG ASP A 4 -6.575 -2.193 -6.073 1.00 0.00 C ATOM 50 OD1 ASP A 4 -5.653 -1.632 -6.692 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.743 -1.760 -6.018 1.00 0.00 O ATOM 0 H ASP A 4 -5.187 -5.043 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.423 -2.497 -4.619 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.749 -4.165 -5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.119 -3.876 -4.861 1.00 0.00 H new ATOM 56 N ILE A 5 -6.718 -2.563 -2.246 1.00 0.00 N ATOM 57 CA ILE A 5 -7.297 -1.791 -1.155 1.00 0.00 C ATOM 58 C ILE A 5 -6.188 -1.003 -0.455 1.00 0.00 C ATOM 59 O ILE A 5 -6.279 0.212 -0.348 1.00 0.00 O ATOM 60 CB ILE A 5 -8.080 -2.669 -0.163 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.187 -3.437 -0.893 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.703 -1.841 0.967 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.059 -4.293 0.025 1.00 0.00 C ATOM 0 H ILE A 5 -6.967 -3.552 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.025 -1.096 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.369 -3.368 0.277 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.822 -2.725 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.733 -4.079 -1.648 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.246 -2.500 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.916 -1.325 1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.391 -1.108 0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.818 -4.804 -0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.438 -5.030 0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.544 -3.656 0.764 1.00 0.00 H new ATOM 75 N ALA A 6 -5.136 -1.664 0.023 1.00 0.00 N ATOM 76 CA ALA A 6 -4.043 -1.038 0.753 1.00 0.00 C ATOM 77 C ALA A 6 -3.431 0.095 -0.055 1.00 0.00 C ATOM 78 O ALA A 6 -3.094 1.133 0.508 1.00 0.00 O ATOM 79 CB ALA A 6 -2.974 -2.075 1.111 1.00 0.00 C ATOM 0 H ALA A 6 -5.020 -2.671 -0.090 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.447 -0.621 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.165 -1.590 1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.416 -2.853 1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.580 -2.521 0.198 1.00 0.00 H new ATOM 85 N ILE A 7 -3.297 -0.084 -1.366 1.00 0.00 N ATOM 86 CA ILE A 7 -2.747 0.933 -2.249 1.00 0.00 C ATOM 87 C ILE A 7 -3.731 2.094 -2.433 1.00 0.00 C ATOM 88 O ILE A 7 -3.316 3.256 -2.479 1.00 0.00 O ATOM 89 CB ILE A 7 -2.272 0.273 -3.553 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.094 -0.663 -3.222 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.816 1.313 -4.585 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.909 -1.733 -4.292 1.00 0.00 C ATOM 0 H ILE A 7 -3.569 -0.943 -1.845 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.866 1.393 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.105 -0.280 -3.986 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.179 -0.078 -3.130 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.267 -1.139 -2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.488 0.806 -5.492 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.646 1.979 -4.821 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.990 1.894 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.069 -2.374 -4.024 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.815 -2.334 -4.366 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.710 -1.257 -5.252 1.00 0.00 H new ATOM 104 N ALA A 8 -5.034 1.806 -2.488 1.00 0.00 N ATOM 105 CA ALA A 8 -6.079 2.824 -2.520 1.00 0.00 C ATOM 106 C ALA A 8 -6.033 3.643 -1.231 1.00 0.00 C ATOM 107 O ALA A 8 -6.065 4.872 -1.237 1.00 0.00 O ATOM 108 CB ALA A 8 -7.455 2.162 -2.655 1.00 0.00 C ATOM 0 H ALA A 8 -5.393 0.851 -2.512 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.912 3.478 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.228 2.930 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.491 1.583 -3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.626 1.501 -1.805 1.00 0.00 H new ATOM 114 N GLN A 9 -5.915 2.931 -0.118 1.00 0.00 N ATOM 115 CA GLN A 9 -5.893 3.457 1.230 1.00 0.00 C ATOM 116 C GLN A 9 -4.555 4.137 1.500 1.00 0.00 C ATOM 117 O GLN A 9 -4.471 4.992 2.381 1.00 0.00 O ATOM 118 CB GLN A 9 -6.108 2.276 2.194 1.00 0.00 C ATOM 119 CG GLN A 9 -7.519 1.665 2.135 1.00 0.00 C ATOM 120 CD GLN A 9 -8.602 2.546 2.742 1.00 0.00 C ATOM 121 OE1 GLN A 9 -8.700 3.730 2.427 1.00 0.00 O ATOM 122 NE2 GLN A 9 -9.433 1.990 3.610 1.00 0.00 N ATOM 0 H GLN A 9 -5.828 1.915 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.678 4.201 1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.378 1.499 1.968 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.912 2.612 3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.772 1.461 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.511 0.707 2.655 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.331 1.005 3.855 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.175 2.547 4.034 1.00 0.00 H new ATOM 131 N CYS A 10 -3.537 3.732 0.742 1.00 0.00 N ATOM 132 CA CYS A 10 -2.128 4.024 0.892 1.00 0.00 C ATOM 133 C CYS A 10 -1.746 3.964 2.363 1.00 0.00 C ATOM 134 O CYS A 10 -1.434 4.966 3.003 1.00 0.00 O ATOM 135 CB CYS A 10 -1.694 5.310 0.208 1.00 0.00 C ATOM 136 SG CYS A 10 -2.775 6.744 0.193 1.00 0.00 S ATOM 0 H CYS A 10 -3.704 3.134 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.569 3.251 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.756 5.619 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.472 5.063 -0.830 1.00 0.00 H new ATOM 141 N SER A 11 -1.788 2.739 2.877 1.00 0.00 N ATOM 142 CA SER A 11 -1.436 2.353 4.225 1.00 0.00 C ATOM 143 C SER A 11 -0.379 1.261 4.150 1.00 0.00 C ATOM 144 O SER A 11 -0.648 0.147 3.700 1.00 0.00 O ATOM 145 CB SER A 11 -2.692 1.875 4.951 1.00 0.00 C ATOM 146 OG SER A 11 -2.356 1.183 6.142 1.00 0.00 O ATOM 0 H SER A 11 -2.090 1.941 2.319 1.00 0.00 H new ATOM 0 HA SER A 11 -1.027 3.195 4.783 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.327 2.729 5.189 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.269 1.222 4.296 1.00 0.00 H new ATOM 0 HG SER A 11 -3.175 0.888 6.591 1.00 0.00 H new ATOM 152 N LEU A 12 0.828 1.581 4.608 1.00 0.00 N ATOM 153 CA LEU A 12 1.918 0.625 4.671 1.00 0.00 C ATOM 154 C LEU A 12 1.614 -0.495 5.661 1.00 0.00 C ATOM 155 O LEU A 12 2.121 -1.605 5.502 1.00 0.00 O ATOM 156 CB LEU A 12 3.221 1.343 5.016 1.00 0.00 C ATOM 157 CG LEU A 12 3.645 2.311 3.899 1.00 0.00 C ATOM 158 CD1 LEU A 12 4.858 3.100 4.364 1.00 0.00 C ATOM 159 CD2 LEU A 12 4.038 1.596 2.606 1.00 0.00 C ATOM 0 H LEU A 12 1.073 2.512 4.945 1.00 0.00 H new ATOM 0 HA LEU A 12 2.032 0.160 3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.098 1.894 5.949 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.009 0.609 5.181 1.00 0.00 H new ATOM 0 HG LEU A 12 2.785 2.949 3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.167 3.790 3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.603 3.663 5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.675 2.414 4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.327 2.333 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.877 0.928 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.191 1.017 2.238 1.00 0.00 H new ATOM 171 N THR A 13 0.787 -0.241 6.671 1.00 0.00 N ATOM 172 CA THR A 13 0.382 -1.306 7.571 1.00 0.00 C ATOM 173 C THR A 13 -0.636 -2.221 6.907 1.00 0.00 C ATOM 174 O THR A 13 -0.530 -3.436 7.030 1.00 0.00 O ATOM 175 CB THR A 13 -0.133 -0.758 8.901 1.00 0.00 C ATOM 176 OG1 THR A 13 0.716 0.289 9.321 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.112 -1.885 9.938 1.00 0.00 C ATOM 0 H THR A 13 0.393 0.676 6.881 1.00 0.00 H new ATOM 0 HA THR A 13 1.266 -1.902 7.797 1.00 0.00 H new ATOM 0 HB THR A 13 -1.150 -0.381 8.790 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.394 0.650 10.173 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.477 -1.508 10.893 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.752 -2.701 9.602 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.908 -2.250 10.058 1.00 0.00 H new ATOM 185 N LEU A 14 -1.615 -1.684 6.182 1.00 0.00 N ATOM 186 CA LEU A 14 -2.615 -2.513 5.568 1.00 0.00 C ATOM 187 C LEU A 14 -1.974 -3.387 4.483 1.00 0.00 C ATOM 188 O LEU A 14 -2.465 -4.472 4.186 1.00 0.00 O ATOM 189 CB LEU A 14 -3.713 -1.577 5.080 1.00 0.00 C ATOM 190 CG LEU A 14 -4.866 -2.289 4.419 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.454 -3.334 5.346 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.949 -1.278 4.065 1.00 0.00 C ATOM 0 H LEU A 14 -1.726 -0.684 6.014 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.066 -3.227 6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.090 -1.001 5.925 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.285 -0.865 4.375 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.498 -2.781 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.284 -3.835 4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.688 -4.066 5.601 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.813 -2.853 6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.783 -1.791 3.587 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.298 -0.786 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.542 -0.533 3.382 1.00 0.00 H new ATOM 204 N CYS A 15 -0.827 -2.973 3.932 1.00 0.00 N ATOM 205 CA CYS A 15 -0.067 -3.846 3.037 1.00 0.00 C ATOM 206 C CYS A 15 0.273 -5.177 3.703 1.00 0.00 C ATOM 207 O CYS A 15 0.463 -6.169 3.010 1.00 0.00 O ATOM 208 CB CYS A 15 1.227 -3.188 2.548 1.00 0.00 C ATOM 209 SG CYS A 15 1.051 -2.061 1.156 1.00 0.00 S ATOM 0 H CYS A 15 -0.412 -2.054 4.088 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.713 -4.028 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.672 -2.642 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.930 -3.973 2.269 1.00 0.00 H new ATOM 214 N GLN A 16 0.355 -5.226 5.033 1.00 0.00 N ATOM 215 CA GLN A 16 0.650 -6.446 5.771 1.00 0.00 C ATOM 216 C GLN A 16 -0.458 -7.502 5.644 1.00 0.00 C ATOM 217 O GLN A 16 -0.228 -8.662 5.993 1.00 0.00 O ATOM 218 CB GLN A 16 1.040 -6.115 7.216 1.00 0.00 C ATOM 219 CG GLN A 16 2.204 -5.109 7.205 1.00 0.00 C ATOM 220 CD GLN A 16 2.813 -4.861 8.579 1.00 0.00 C ATOM 221 OE1 GLN A 16 2.131 -4.835 9.601 1.00 0.00 O ATOM 222 NE2 GLN A 16 4.124 -4.693 8.623 1.00 0.00 N ATOM 0 H GLN A 16 0.217 -4.411 5.630 1.00 0.00 H new ATOM 0 HA GLN A 16 1.518 -6.921 5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.186 -5.697 7.750 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.332 -7.023 7.744 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.981 -5.474 6.533 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.850 -4.162 6.798 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.671 -4.718 7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.589 -4.538 9.518 1.00 0.00 H new ATOM 231 N ASP A 17 -1.629 -7.153 5.103 1.00 0.00 N ATOM 232 CA ASP A 17 -2.606 -8.155 4.691 1.00 0.00 C ATOM 233 C ASP A 17 -2.134 -8.835 3.403 1.00 0.00 C ATOM 234 O ASP A 17 -2.376 -10.025 3.203 1.00 0.00 O ATOM 235 CB ASP A 17 -3.996 -7.532 4.467 1.00 0.00 C ATOM 236 CG ASP A 17 -4.814 -7.384 5.734 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.598 -6.436 6.518 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.699 -8.241 5.942 1.00 0.00 O ATOM 0 H ASP A 17 -1.919 -6.188 4.942 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.691 -8.890 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.874 -6.551 4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.550 -8.148 3.759 1.00 0.00 H new ATOM 243 N CYS A 18 -1.530 -8.065 2.498 1.00 0.00 N ATOM 244 CA CYS A 18 -1.268 -8.459 1.117 1.00 0.00 C ATOM 245 C CYS A 18 -0.122 -9.453 0.974 1.00 0.00 C ATOM 246 O CYS A 18 0.862 -9.372 1.705 1.00 0.00 O ATOM 247 CB CYS A 18 -1.028 -7.223 0.252 1.00 0.00 C ATOM 248 SG CYS A 18 -0.445 -7.640 -1.399 1.00 0.00 S ATOM 0 H CYS A 18 -1.201 -7.124 2.713 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.159 -8.980 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.954 -6.653 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.297 -6.578 0.740 1.00 0.00 H new ATOM 253 N GLU A 19 -0.256 -10.382 0.023 1.00 0.00 N ATOM 254 CA GLU A 19 0.756 -11.355 -0.370 1.00 0.00 C ATOM 255 C GLU A 19 2.136 -10.700 -0.445 1.00 0.00 C ATOM 256 O GLU A 19 3.042 -11.027 0.325 1.00 0.00 O ATOM 257 CB GLU A 19 0.326 -11.996 -1.697 1.00 0.00 C ATOM 258 CG GLU A 19 1.331 -12.975 -2.335 1.00 0.00 C ATOM 259 CD GLU A 19 2.189 -12.336 -3.412 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.616 -11.831 -4.403 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.431 -12.359 -3.284 1.00 0.00 O ATOM 0 H GLU A 19 -1.116 -10.477 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 19 0.840 -12.143 0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.612 -12.526 -1.534 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.122 -11.199 -2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.978 -13.379 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.786 -13.815 -2.765 1.00 0.00 H new ATOM 268 N ASN A 20 2.300 -9.782 -1.395 1.00 0.00 N ATOM 269 CA ASN A 20 3.583 -9.223 -1.751 1.00 0.00 C ATOM 270 C ASN A 20 3.847 -7.949 -0.970 1.00 0.00 C ATOM 271 O ASN A 20 4.016 -6.877 -1.544 1.00 0.00 O ATOM 272 CB ASN A 20 3.691 -9.068 -3.269 1.00 0.00 C ATOM 273 CG ASN A 20 2.682 -8.167 -3.961 1.00 0.00 C ATOM 274 OD1 ASN A 20 1.806 -7.568 -3.357 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.772 -8.093 -5.281 1.00 0.00 N ATOM 0 H ASN A 20 1.526 -9.406 -1.943 1.00 0.00 H new ATOM 0 HA ASN A 20 4.380 -9.909 -1.465 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.688 -8.692 -3.498 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.615 -10.060 -3.714 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.104 -7.530 -5.807 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.510 -8.599 -5.771 1.00 0.00 H new ATOM 282 N THR A 21 3.953 -8.085 0.351 1.00 0.00 N ATOM 283 CA THR A 21 4.153 -6.984 1.280 1.00 0.00 C ATOM 284 C THR A 21 5.079 -5.873 0.761 1.00 0.00 C ATOM 285 O THR A 21 4.621 -4.746 0.625 1.00 0.00 O ATOM 286 CB THR A 21 4.586 -7.510 2.659 1.00 0.00 C ATOM 287 OG1 THR A 21 4.404 -8.914 2.761 1.00 0.00 O ATOM 288 CG2 THR A 21 3.798 -6.805 3.756 1.00 0.00 C ATOM 0 H THR A 21 3.900 -8.993 0.814 1.00 0.00 H new ATOM 0 HA THR A 21 3.184 -6.496 1.384 1.00 0.00 H new ATOM 0 HB THR A 21 5.649 -7.299 2.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.690 -9.217 3.648 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.111 -7.183 4.729 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.985 -5.732 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.733 -6.994 3.618 1.00 0.00 H new ATOM 296 N PRO A 22 6.356 -6.126 0.442 1.00 0.00 N ATOM 297 CA PRO A 22 7.260 -5.047 0.070 1.00 0.00 C ATOM 298 C PRO A 22 6.918 -4.454 -1.301 1.00 0.00 C ATOM 299 O PRO A 22 7.175 -3.279 -1.553 1.00 0.00 O ATOM 300 CB PRO A 22 8.659 -5.671 0.102 1.00 0.00 C ATOM 301 CG PRO A 22 8.412 -7.160 -0.152 1.00 0.00 C ATOM 302 CD PRO A 22 7.050 -7.408 0.486 1.00 0.00 C ATOM 0 HA PRO A 22 7.184 -4.203 0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.305 -5.239 -0.662 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.147 -5.506 1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.404 -7.390 -1.218 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.186 -7.779 0.302 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.496 -8.172 -0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.156 -7.761 1.512 1.00 0.00 H new ATOM 310 N ILE A 23 6.366 -5.235 -2.227 1.00 0.00 N ATOM 311 CA ILE A 23 5.885 -4.700 -3.492 1.00 0.00 C ATOM 312 C ILE A 23 4.756 -3.718 -3.200 1.00 0.00 C ATOM 313 O ILE A 23 4.721 -2.622 -3.755 1.00 0.00 O ATOM 314 CB ILE A 23 5.411 -5.840 -4.387 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.591 -6.643 -4.934 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.590 -5.340 -5.583 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.498 -7.341 -3.920 1.00 0.00 C ATOM 0 H ILE A 23 6.242 -6.242 -2.122 1.00 0.00 H new ATOM 0 HA ILE A 23 6.684 -4.178 -4.017 1.00 0.00 H new ATOM 0 HB ILE A 23 4.783 -6.469 -3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.197 -7.401 -5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.208 -5.971 -5.531 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.276 -6.190 -6.189 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.710 -4.806 -5.223 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.200 -4.668 -6.187 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.291 -7.872 -4.446 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.938 -6.599 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.912 -8.051 -3.336 1.00 0.00 H new ATOM 329 N CYS A 24 3.841 -4.136 -2.327 1.00 0.00 N ATOM 330 CA CYS A 24 2.700 -3.340 -1.913 1.00 0.00 C ATOM 331 C CYS A 24 3.186 -2.060 -1.255 1.00 0.00 C ATOM 332 O CYS A 24 2.719 -0.978 -1.588 1.00 0.00 O ATOM 333 CB CYS A 24 1.804 -4.151 -0.978 1.00 0.00 C ATOM 334 SG CYS A 24 0.341 -3.267 -0.392 1.00 0.00 S ATOM 0 H CYS A 24 3.878 -5.054 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 24 2.104 -3.069 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.484 -5.055 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.391 -4.468 -0.116 1.00 0.00 H new ATOM 339 N GLU A 25 4.161 -2.172 -0.354 1.00 0.00 N ATOM 340 CA GLU A 25 4.816 -1.039 0.265 1.00 0.00 C ATOM 341 C GLU A 25 5.325 -0.069 -0.805 1.00 0.00 C ATOM 342 O GLU A 25 5.050 1.130 -0.744 1.00 0.00 O ATOM 343 CB GLU A 25 5.946 -1.563 1.157 1.00 0.00 C ATOM 344 CG GLU A 25 5.425 -2.101 2.502 1.00 0.00 C ATOM 345 CD GLU A 25 6.552 -2.484 3.434 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.669 -1.949 3.268 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.311 -3.318 4.330 1.00 0.00 O ATOM 0 H GLU A 25 4.518 -3.072 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 25 4.114 -0.480 0.884 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.481 -2.355 0.634 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.662 -0.762 1.341 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.802 -1.344 2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.791 -2.970 2.324 1.00 0.00 H new ATOM 354 N LEU A 26 6.060 -0.582 -1.791 1.00 0.00 N ATOM 355 CA LEU A 26 6.555 0.239 -2.885 1.00 0.00 C ATOM 356 C LEU A 26 5.391 0.969 -3.562 1.00 0.00 C ATOM 357 O LEU A 26 5.400 2.192 -3.681 1.00 0.00 O ATOM 358 CB LEU A 26 7.370 -0.603 -3.863 1.00 0.00 C ATOM 359 CG LEU A 26 8.296 0.238 -4.757 1.00 0.00 C ATOM 360 CD1 LEU A 26 7.603 0.857 -5.977 1.00 0.00 C ATOM 361 CD2 LEU A 26 9.117 1.311 -4.031 1.00 0.00 C ATOM 0 H LEU A 26 6.324 -1.565 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 26 7.229 1.000 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.969 -1.321 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.690 -1.177 -4.493 1.00 0.00 H new ATOM 0 HG LEU A 26 9.000 -0.516 -5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.327 1.433 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.190 0.065 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.799 1.513 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.735 1.846 -4.752 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.444 2.013 -3.539 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.756 0.838 -3.286 1.00 0.00 H new ATOM 373 N ALA A 27 4.369 0.222 -3.976 1.00 0.00 N ATOM 374 CA ALA A 27 3.201 0.776 -4.642 1.00 0.00 C ATOM 375 C ALA A 27 2.548 1.869 -3.791 1.00 0.00 C ATOM 376 O ALA A 27 2.225 2.939 -4.294 1.00 0.00 O ATOM 377 CB ALA A 27 2.217 -0.345 -4.973 1.00 0.00 C ATOM 0 H ALA A 27 4.332 -0.790 -3.856 1.00 0.00 H new ATOM 0 HA ALA A 27 3.514 1.245 -5.575 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.343 0.074 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.698 -1.069 -5.631 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.907 -0.840 -4.053 1.00 0.00 H new ATOM 383 N VAL A 28 2.366 1.636 -2.492 1.00 0.00 N ATOM 384 CA VAL A 28 1.842 2.634 -1.570 1.00 0.00 C ATOM 385 C VAL A 28 2.681 3.912 -1.639 1.00 0.00 C ATOM 386 O VAL A 28 2.133 5.009 -1.755 1.00 0.00 O ATOM 387 CB VAL A 28 1.756 2.061 -0.151 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.569 3.156 0.905 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.601 1.064 -0.020 1.00 0.00 C ATOM 0 H VAL A 28 2.580 0.742 -2.050 1.00 0.00 H new ATOM 0 HA VAL A 28 0.827 2.901 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 28 2.705 1.555 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.513 2.702 1.894 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.413 3.844 0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.647 3.702 0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.568 0.677 0.998 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.340 1.565 -0.248 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.751 0.240 -0.717 1.00 0.00 H new ATOM 399 N LYS A 29 4.003 3.781 -1.566 1.00 0.00 N ATOM 400 CA LYS A 29 4.904 4.908 -1.648 1.00 0.00 C ATOM 401 C LYS A 29 4.777 5.620 -3.001 1.00 0.00 C ATOM 402 O LYS A 29 4.794 6.847 -3.060 1.00 0.00 O ATOM 403 CB LYS A 29 6.321 4.416 -1.334 1.00 0.00 C ATOM 404 CG LYS A 29 6.429 4.049 0.154 1.00 0.00 C ATOM 405 CD LYS A 29 7.806 3.510 0.560 1.00 0.00 C ATOM 406 CE LYS A 29 8.977 4.440 0.210 1.00 0.00 C ATOM 407 NZ LYS A 29 8.781 5.837 0.644 1.00 0.00 N ATOM 0 H LYS A 29 4.473 2.883 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 29 4.644 5.666 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.559 3.549 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.047 5.191 -1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.203 4.931 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.672 3.301 0.390 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.810 3.329 1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.964 2.547 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.886 4.052 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.132 4.423 -0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.644 6.385 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.982 6.253 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.579 5.859 1.664 1.00 0.00 H new ATOM 421 N GLY A 30 4.603 4.871 -4.086 1.00 0.00 N ATOM 422 CA GLY A 30 4.297 5.428 -5.396 1.00 0.00 C ATOM 423 C GLY A 30 2.940 6.139 -5.412 1.00 0.00 C ATOM 424 O GLY A 30 2.750 7.141 -6.107 1.00 0.00 O ATOM 0 H GLY A 30 4.671 3.853 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.079 6.131 -5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.298 4.630 -6.139 1.00 0.00 H new ATOM 428 N SER A 31 1.986 5.642 -4.633 1.00 0.00 N ATOM 429 CA SER A 31 0.581 5.996 -4.728 1.00 0.00 C ATOM 430 C SER A 31 0.326 7.288 -3.961 1.00 0.00 C ATOM 431 O SER A 31 -0.492 8.099 -4.393 1.00 0.00 O ATOM 432 CB SER A 31 -0.249 4.835 -4.156 1.00 0.00 C ATOM 433 OG SER A 31 -1.650 5.060 -4.159 1.00 0.00 O ATOM 0 H SER A 31 2.178 4.962 -3.897 1.00 0.00 H new ATOM 0 HA SER A 31 0.294 6.163 -5.766 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.037 3.934 -4.732 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.074 4.643 -3.133 1.00 0.00 H new ATOM 0 HG SER A 31 -2.086 4.417 -3.561 1.00 0.00 H new ATOM 439 N CYS A 32 0.985 7.491 -2.821 1.00 0.00 N ATOM 440 CA CYS A 32 0.673 8.599 -1.921 1.00 0.00 C ATOM 441 C CYS A 32 1.956 9.137 -1.322 1.00 0.00 C ATOM 442 O CYS A 32 2.924 8.385 -1.221 1.00 0.00 O ATOM 443 CB CYS A 32 -0.244 8.091 -0.815 1.00 0.00 C ATOM 444 SG CYS A 32 -1.932 7.807 -1.381 1.00 0.00 S ATOM 0 H CYS A 32 1.747 6.895 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 32 0.175 9.398 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.160 7.162 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.256 8.814 0.001 1.00 0.00 H new