USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 210 hydrogens (83 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 NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H3 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 12 DAS H2 : A 12 DAS N : A 11 LEU C :(H bumps) USER MOD NoAdj-H: A 12 DAS H : A 12 DAS N : A 11 LEU C :(H bumps) USER MOD NoAdj-H: A 15 DPR H : A 15 DPR N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 16 DGL H2 : A 16 DGL N : A 15 DPR C :(H bumps) USER MOD NoAdj-H: A 16 DGL H : A 16 DGL N : A 15 DPR C :(H bumps) USER MOD NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 DGL C :(H bumps) USER MOD NoAdj-H: A 18 DGL H2 : A 18 DGL N : A 17 DAL C :(H bumps) USER MOD NoAdj-H: A 18 DGL H : A 18 DGL N : A 17 DAL C :(H bumps) USER MOD NoAdj-H: A 19 DAR H2 : A 19 DAR N : A 18 DGL C :(H bumps) USER MOD NoAdj-H: A 20 DLY H2 : A 20 DLY N : A 19 DAR C :(H bumps) USER MOD NoAdj-H: A 20 DLY H : A 20 DLY N : A 19 DAR C :(H bumps) USER MOD NoAdj-H: A 21 DCY H2 : A 21 DCY N : A 20 DLY C :(H bumps) USER MOD NoAdj-H: A 21 DCY H : A 21 DCY N : A 20 DLY C :(H bumps) USER MOD NoAdj-H: A 22 DAR H2 : A 22 DAR N : A 21 DCY C :(H bumps) USER MOD NoAdj-H: A 23 DGL H2 : A 23 DGL N : A 22 DAR C :(H bumps) USER MOD NoAdj-H: A 23 DGL H : A 23 DGL N : A 22 DAR C :(H bumps) USER MOD NoAdj-H: A 24 DGL H2 : A 24 DGL N : A 23 DGL C :(H bumps) USER MOD NoAdj-H: A 24 DGL H : A 24 DGL N : A 23 DGL C :(H bumps) USER MOD Set 1.1: A 12 DAS OD2 : rot 168:sc= 0.55 USER MOD Set 1.2: A 13 THR OG1 : rot -13:sc= 0.43 USER MOD Set 2.1: A 7 LYS NZ :NH3+ 166:sc= 1.18 (180deg=-0.101) USER MOD Set 2.2: A 18 DGL OE2 : rot -97:sc= 0.89 USER MOD Single : A 1 ASN : amide:sc= -0.0426 K(o=-0.043,f=-0.63) USER MOD Single : A 1 ASN N :NH3+ -123:sc= 0 (180deg=-0.239) USER MOD Single : A 5 GLN : amide:sc= -1.68 K(o=-1.7,f=-0.38) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 23 DGL OE2 : rot -130:sc= 1.01 USER MOD Single : A 24 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.484 8.940 0.964 1.00 0.00 N ATOM 2 CA ASN A 1 -3.595 8.808 0.006 1.00 0.00 C ATOM 3 C ASN A 1 -4.544 7.663 0.373 1.00 0.00 C ATOM 4 O ASN A 1 -4.145 6.492 0.359 1.00 0.00 O ATOM 5 CB ASN A 1 -3.057 8.586 -1.418 1.00 0.00 C ATOM 6 CG ASN A 1 -2.182 9.722 -1.903 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.346 10.868 -1.493 1.00 0.00 O ATOM 8 ND2 ASN A 1 -1.261 9.423 -2.777 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.480 9.901 1.361 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.158 9.740 0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.486 7.658 -1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.896 8.463 -2.103 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.648 10.152 -3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -1.153 8.460 -3.095 1.00 0.00 H new ATOM 15 N PRO A 2 -5.817 7.987 0.719 1.00 0.00 N ATOM 16 CA PRO A 2 -6.851 6.991 1.081 1.00 0.00 C ATOM 17 C PRO A 2 -7.016 5.898 0.028 1.00 0.00 C ATOM 18 O PRO A 2 -7.183 4.725 0.357 1.00 0.00 O ATOM 19 CB PRO A 2 -8.128 7.826 1.175 1.00 0.00 C ATOM 20 CG PRO A 2 -7.655 9.188 1.535 1.00 0.00 C ATOM 21 CD PRO A 2 -6.347 9.373 0.823 1.00 0.00 C ATOM 0 HA PRO A 2 -6.593 6.462 1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.670 7.831 0.229 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.807 7.429 1.929 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.377 9.945 1.229 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.529 9.285 2.613 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.484 9.826 -0.159 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.672 10.021 1.382 1.00 0.00 H new ATOM 29 N GLU A 3 -6.916 6.280 -1.226 1.00 0.00 N ATOM 30 CA GLU A 3 -7.067 5.359 -2.339 1.00 0.00 C ATOM 31 C GLU A 3 -5.919 4.347 -2.369 1.00 0.00 C ATOM 32 O GLU A 3 -6.107 3.173 -2.726 1.00 0.00 O ATOM 33 CB GLU A 3 -7.139 6.149 -3.634 1.00 0.00 C ATOM 34 CG GLU A 3 -7.344 5.330 -4.878 1.00 0.00 C ATOM 35 CD GLU A 3 -7.566 6.204 -6.067 1.00 0.00 C ATOM 36 OE1 GLU A 3 -8.721 6.338 -6.499 1.00 0.00 O ATOM 37 OE2 GLU A 3 -6.602 6.824 -6.554 1.00 0.00 O ATOM 0 H GLU A 3 -6.727 7.242 -1.507 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.991 4.794 -2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.953 6.870 -3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.217 6.720 -3.743 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.474 4.696 -5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.200 4.668 -4.744 1.00 0.00 H new ATOM 44 N LEU A 4 -4.753 4.781 -1.947 1.00 0.00 N ATOM 45 CA LEU A 4 -3.600 3.912 -1.928 1.00 0.00 C ATOM 46 C LEU A 4 -3.645 3.030 -0.684 1.00 0.00 C ATOM 47 O LEU A 4 -3.205 1.887 -0.707 1.00 0.00 O ATOM 48 CB LEU A 4 -2.311 4.713 -1.987 1.00 0.00 C ATOM 49 CG LEU A 4 -1.031 3.901 -2.150 1.00 0.00 C ATOM 50 CD1 LEU A 4 -1.020 3.142 -3.472 1.00 0.00 C ATOM 51 CD2 LEU A 4 0.163 4.801 -2.044 1.00 0.00 C ATOM 0 H LEU A 4 -4.579 5.729 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.624 3.274 -2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.380 5.417 -2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.230 5.303 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.989 3.163 -1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.094 2.573 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.869 2.460 -3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.089 3.850 -4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.073 4.213 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.117 5.559 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.168 5.286 -1.068 1.00 0.00 H new ATOM 63 N GLN A 5 -4.210 3.567 0.393 1.00 0.00 N ATOM 64 CA GLN A 5 -4.442 2.786 1.604 1.00 0.00 C ATOM 65 C GLN A 5 -5.363 1.620 1.274 1.00 0.00 C ATOM 66 O GLN A 5 -5.119 0.479 1.667 1.00 0.00 O ATOM 67 CB GLN A 5 -5.058 3.650 2.703 1.00 0.00 C ATOM 68 CG GLN A 5 -4.112 4.673 3.303 1.00 0.00 C ATOM 69 CD GLN A 5 -4.795 5.536 4.341 1.00 0.00 C ATOM 70 OE1 GLN A 5 -4.859 5.180 5.516 1.00 0.00 O ATOM 71 NE2 GLN A 5 -5.256 6.688 3.940 1.00 0.00 N ATOM 0 H GLN A 5 -4.515 4.538 0.452 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.487 2.410 1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.925 4.170 2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.421 2.999 3.498 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.265 4.160 3.758 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.713 5.306 2.511 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.186 6.951 2.957 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.686 7.326 4.609 1.00 0.00 H new ATOM 80 N ARG A 6 -6.404 1.924 0.509 1.00 0.00 N ATOM 81 CA ARG A 6 -7.348 0.926 0.020 1.00 0.00 C ATOM 82 C ARG A 6 -6.646 -0.109 -0.841 1.00 0.00 C ATOM 83 O ARG A 6 -6.912 -1.295 -0.720 1.00 0.00 O ATOM 84 CB ARG A 6 -8.435 1.582 -0.796 1.00 0.00 C ATOM 85 CG ARG A 6 -9.384 2.449 -0.010 1.00 0.00 C ATOM 86 CD ARG A 6 -10.379 3.098 -0.936 1.00 0.00 C ATOM 87 NE ARG A 6 -11.084 2.099 -1.742 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.700 2.333 -2.893 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.708 3.556 -3.421 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.286 1.328 -3.526 1.00 0.00 N ATOM 0 H ARG A 6 -6.619 2.875 0.209 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.786 0.434 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.970 2.189 -1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.009 0.805 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.906 1.848 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.827 3.214 0.531 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.099 3.673 -0.354 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.865 3.801 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.103 1.142 -1.388 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.238 4.322 -2.940 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.184 3.726 -4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.260 0.389 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.764 1.493 -4.412 1.00 0.00 H new ATOM 104 N LYS A 7 -5.735 0.369 -1.691 1.00 0.00 N ATOM 105 CA LYS A 7 -4.947 -0.474 -2.594 1.00 0.00 C ATOM 106 C LYS A 7 -4.242 -1.578 -1.806 1.00 0.00 C ATOM 107 O LYS A 7 -4.397 -2.759 -2.103 1.00 0.00 O ATOM 108 CB LYS A 7 -3.912 0.396 -3.340 1.00 0.00 C ATOM 109 CG LYS A 7 -3.001 -0.340 -4.321 1.00 0.00 C ATOM 110 CD LYS A 7 -3.782 -0.926 -5.480 1.00 0.00 C ATOM 111 CE LYS A 7 -2.864 -1.600 -6.492 1.00 0.00 C ATOM 112 NZ LYS A 7 -2.099 -2.731 -5.911 1.00 0.00 N ATOM 0 H LYS A 7 -5.521 1.363 -1.773 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.612 -0.941 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.446 1.174 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.287 0.897 -2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.246 0.347 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.472 -1.137 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.504 -1.651 -5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.350 -0.137 -5.973 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.459 -1.962 -7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.167 -0.863 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.679 -3.296 -6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.343 -2.361 -5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.737 -3.330 -5.349 1.00 0.00 H new ATOM 126 N CYS A 8 -3.519 -1.186 -0.784 1.00 0.00 N ATOM 127 CA CYS A 8 -2.797 -2.135 0.053 1.00 0.00 C ATOM 128 C CYS A 8 -3.743 -2.992 0.857 1.00 0.00 C ATOM 129 O CYS A 8 -3.501 -4.171 1.052 1.00 0.00 O ATOM 130 CB CYS A 8 -1.875 -1.406 0.993 1.00 0.00 C ATOM 131 SG CYS A 8 -0.706 -0.339 0.155 1.00 0.00 S ATOM 0 H CYS A 8 -3.410 -0.211 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.218 -2.779 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.470 -0.809 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.327 -2.134 1.591 1.00 0.00 H new ATOM 136 N LYS A 9 -4.835 -2.403 1.294 1.00 0.00 N ATOM 137 CA LYS A 9 -5.795 -3.091 2.121 1.00 0.00 C ATOM 138 C LYS A 9 -6.448 -4.241 1.339 1.00 0.00 C ATOM 139 O LYS A 9 -6.684 -5.329 1.882 1.00 0.00 O ATOM 140 CB LYS A 9 -6.846 -2.103 2.638 1.00 0.00 C ATOM 141 CG LYS A 9 -7.757 -2.654 3.726 1.00 0.00 C ATOM 142 CD LYS A 9 -6.991 -2.994 5.008 1.00 0.00 C ATOM 143 CE LYS A 9 -6.366 -1.765 5.663 1.00 0.00 C ATOM 144 NZ LYS A 9 -5.728 -2.095 6.958 1.00 0.00 N ATOM 0 H LYS A 9 -5.080 -1.435 1.085 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.282 -3.522 2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.336 -1.220 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.461 -1.776 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.533 -1.923 3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.260 -3.548 3.358 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.668 -3.473 5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.208 -3.716 4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.623 -1.334 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.133 -1.007 5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.315 -1.234 7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.441 -2.483 7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.978 -2.800 6.806 1.00 0.00 H new ATOM 158 N GLU A 10 -6.730 -4.012 0.069 1.00 0.00 N ATOM 159 CA GLU A 10 -7.305 -5.052 -0.754 1.00 0.00 C ATOM 160 C GLU A 10 -6.226 -5.982 -1.304 1.00 0.00 C ATOM 161 O GLU A 10 -6.501 -7.144 -1.626 1.00 0.00 O ATOM 162 CB GLU A 10 -8.193 -4.490 -1.871 1.00 0.00 C ATOM 163 CG GLU A 10 -7.510 -3.536 -2.821 1.00 0.00 C ATOM 164 CD GLU A 10 -8.427 -3.085 -3.914 1.00 0.00 C ATOM 165 OE1 GLU A 10 -9.085 -2.031 -3.770 1.00 0.00 O ATOM 166 OE2 GLU A 10 -8.510 -3.778 -4.951 1.00 0.00 O ATOM 0 H GLU A 10 -6.571 -3.124 -0.408 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.956 -5.643 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.595 -5.324 -2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.041 -3.978 -1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.150 -2.668 -2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.637 -4.021 -3.257 1.00 0.00 H new ATOM 173 N LEU A 11 -5.010 -5.477 -1.396 1.00 0.00 N ATOM 174 CA LEU A 11 -3.878 -6.265 -1.847 1.00 0.00 C ATOM 175 C LEU A 11 -3.457 -7.284 -0.791 1.00 0.00 C ATOM 176 O LEU A 11 -3.189 -8.449 -1.111 1.00 0.00 O ATOM 177 CB LEU A 11 -2.697 -5.353 -2.188 1.00 0.00 C ATOM 178 CG LEU A 11 -1.420 -6.031 -2.685 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.656 -6.766 -3.997 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.318 -5.008 -2.836 1.00 0.00 C ATOM 0 H LEU A 11 -4.779 -4.512 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.185 -6.806 -2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.024 -4.645 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.449 -4.773 -1.299 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.117 -6.772 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.728 -7.237 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.420 -7.530 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.989 -6.058 -4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.588 -5.499 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.623 -4.248 -3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.123 -4.538 -1.872 1.00 0.00 H new HETATM 192 N DAS A 12 -3.407 -6.861 0.449 1.00 0.00 N HETATM 193 CA DAS A 12 -2.948 -7.720 1.508 1.00 0.00 C HETATM 194 C DAS A 12 -1.571 -7.258 1.885 1.00 0.00 C HETATM 195 O DAS A 12 -1.178 -6.143 1.564 1.00 0.00 O HETATM 196 CB DAS A 12 -3.867 -7.697 2.761 1.00 0.00 C HETATM 197 CG DAS A 12 -3.561 -6.591 3.778 1.00 0.00 C HETATM 198 OD1 DAS A 12 -4.245 -5.547 3.784 1.00 0.00 O HETATM 199 OD2 DAS A 12 -2.653 -6.778 4.637 1.00 0.00 O HETATM 0 HD2 DAS A 12 -2.444 -5.930 5.082 1.00 0.00 H new HETATM 0 HB3 DAS A 12 -4.900 -7.589 2.431 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -3.792 -8.661 3.264 1.00 0.00 H new HETATM 0 HA DAS A 12 -2.956 -8.749 1.148 1.00 0.00 H new ATOM 204 N THR A 13 -0.820 -8.112 2.494 1.00 0.00 N ATOM 205 CA THR A 13 0.497 -7.766 2.951 1.00 0.00 C ATOM 206 C THR A 13 1.531 -8.035 1.829 1.00 0.00 C ATOM 207 O THR A 13 2.760 -7.920 2.010 1.00 0.00 O ATOM 208 CB THR A 13 0.794 -8.579 4.217 1.00 0.00 C ATOM 209 OG1 THR A 13 -0.356 -8.466 5.084 1.00 0.00 O ATOM 210 CG2 THR A 13 2.009 -8.034 4.953 1.00 0.00 C ATOM 0 H THR A 13 -1.096 -9.074 2.693 1.00 0.00 H new ATOM 0 HA THR A 13 0.560 -6.705 3.194 1.00 0.00 H new ATOM 0 HB THR A 13 0.999 -9.613 3.941 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.938 -7.746 4.763 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.192 -8.632 5.845 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.881 -8.080 4.300 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.826 -6.999 5.242 1.00 0.00 H new ATOM 218 N ARG A 14 1.008 -8.326 0.660 1.00 0.00 N ATOM 219 CA ARG A 14 1.802 -8.621 -0.505 1.00 0.00 C ATOM 220 C ARG A 14 2.464 -7.335 -1.016 1.00 0.00 C ATOM 221 O ARG A 14 1.919 -6.244 -0.840 1.00 0.00 O ATOM 222 CB ARG A 14 0.921 -9.249 -1.597 1.00 0.00 C ATOM 223 CG ARG A 14 0.208 -10.528 -1.159 1.00 0.00 C ATOM 224 CD ARG A 14 -0.571 -11.160 -2.300 1.00 0.00 C ATOM 225 NE ARG A 14 0.301 -11.537 -3.423 1.00 0.00 N ATOM 226 CZ ARG A 14 -0.077 -12.203 -4.521 1.00 0.00 C ATOM 227 NH1 ARG A 14 -1.332 -12.646 -4.649 1.00 0.00 N ATOM 228 NH2 ARG A 14 0.808 -12.419 -5.490 1.00 0.00 N ATOM 0 H ARG A 14 0.003 -8.364 0.492 1.00 0.00 H new ATOM 0 HA ARG A 14 2.582 -9.335 -0.241 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.175 -8.519 -1.913 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.540 -9.469 -2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.941 -11.241 -0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.471 -10.302 -0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.094 -12.044 -1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.331 -10.462 -2.650 1.00 0.00 H new ATOM 0 HE ARG A 14 1.282 -11.267 -3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.011 -12.477 -3.906 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.611 -13.153 -5.489 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.764 -12.078 -5.392 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.530 -12.925 -6.331 1.00 0.00 H new HETATM 242 N DPR A 15 3.679 -7.426 -1.579 1.00 0.00 N HETATM 243 CA DPR A 15 4.365 -6.257 -2.141 1.00 0.00 C HETATM 244 CB DPR A 15 5.523 -6.871 -2.937 1.00 0.00 C HETATM 245 CG DPR A 15 5.795 -8.186 -2.282 1.00 0.00 C HETATM 246 CD DPR A 15 4.485 -8.665 -1.714 1.00 0.00 C HETATM 247 C DPR A 15 4.885 -5.315 -1.047 1.00 0.00 C HETATM 248 O DPR A 15 5.148 -4.129 -1.296 1.00 0.00 O HETATM 0 HG3 DPR A 15 6.190 -8.903 -3.002 1.00 0.00 H new HETATM 0 HG2 DPR A 15 6.542 -8.080 -1.496 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.623 -9.158 -0.752 1.00 0.00 H new HETATM 0 HD2 DPR A 15 4.003 -9.385 -2.375 1.00 0.00 H new HETATM 0 HB3 DPR A 15 5.255 -7.001 -3.985 1.00 0.00 H new HETATM 0 HB2 DPR A 15 6.403 -6.229 -2.911 1.00 0.00 H new HETATM 0 HA DPR A 15 3.703 -5.641 -2.750 1.00 0.00 H new HETATM 256 N DGL A 16 4.974 -5.852 0.171 1.00 0.00 N HETATM 257 CA DGL A 16 5.467 -5.131 1.330 1.00 0.00 C HETATM 258 C DGL A 16 4.551 -3.967 1.673 1.00 0.00 C HETATM 259 O DGL A 16 5.012 -2.829 1.845 1.00 0.00 O HETATM 260 CB DGL A 16 5.566 -6.076 2.529 1.00 0.00 C HETATM 261 CG DGL A 16 6.081 -5.413 3.795 1.00 0.00 C HETATM 262 CD DGL A 16 6.109 -6.351 4.966 1.00 0.00 C HETATM 263 OE1 DGL A 16 6.970 -7.235 4.995 1.00 0.00 O HETATM 264 OE2 DGL A 16 5.270 -6.216 5.897 1.00 0.00 O HETATM 0 HG3 DGL A 16 7.086 -5.029 3.617 1.00 0.00 H new HETATM 0 HG2 DGL A 16 5.451 -4.557 4.035 1.00 0.00 H new HETATM 0 HE2 DGL A 16 5.268 -7.022 6.455 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.582 -6.500 2.727 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.224 -6.906 2.272 1.00 0.00 H new HETATM 0 HA DGL A 16 6.456 -4.738 1.093 1.00 0.00 H new HETATM 271 N DAL A 17 3.255 -4.251 1.742 1.00 0.00 N HETATM 272 CA DAL A 17 2.275 -3.243 2.099 1.00 0.00 C HETATM 273 CB DAL A 17 0.919 -3.867 2.338 1.00 0.00 C HETATM 274 C DAL A 17 2.208 -2.183 1.027 1.00 0.00 C HETATM 275 O DAL A 17 2.219 -0.999 1.333 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.586 -4.372 1.431 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.989 -4.589 3.151 1.00 0.00 H new HETATM 0 HB1 DAL A 17 0.203 -3.090 2.604 1.00 0.00 H new HETATM 0 HA DAL A 17 2.585 -2.770 3.031 1.00 0.00 H new HETATM 0 H DAL A 17 2.980 -5.231 1.683 1.00 0.00 H new HETATM 281 N DGL A 18 2.203 -2.636 -0.228 1.00 0.00 N HETATM 282 CA DGL A 18 2.198 -1.761 -1.408 1.00 0.00 C HETATM 283 C DGL A 18 3.326 -0.732 -1.287 1.00 0.00 C HETATM 284 O DGL A 18 3.101 0.480 -1.337 1.00 0.00 O HETATM 285 CB DGL A 18 2.436 -2.621 -2.655 1.00 0.00 C HETATM 286 CG DGL A 18 2.444 -1.873 -3.983 1.00 0.00 C HETATM 287 CD DGL A 18 1.083 -1.416 -4.436 1.00 0.00 C HETATM 288 OE1 DGL A 18 0.778 -0.230 -4.341 1.00 0.00 O HETATM 289 OE2 DGL A 18 0.318 -2.258 -4.969 1.00 0.00 O HETATM 0 HG3 DGL A 18 3.097 -1.005 -3.895 1.00 0.00 H new HETATM 0 HG2 DGL A 18 2.873 -2.518 -4.749 1.00 0.00 H new HETATM 0 HE2 DGL A 18 0.383 -2.188 -5.944 1.00 0.00 H new HETATM 0 HB3 DGL A 18 3.391 -3.134 -2.543 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.664 -3.389 -2.697 1.00 0.00 H new HETATM 0 HA DGL A 18 1.242 -1.243 -1.482 1.00 0.00 H new HETATM 296 N DAR A 19 4.531 -1.236 -1.059 1.00 0.00 N HETATM 297 CA DAR A 19 5.707 -0.398 -0.935 1.00 0.00 C HETATM 298 CB DAR A 19 7.001 -1.228 -0.840 1.00 0.00 C HETATM 299 CG DAR A 19 8.258 -0.378 -0.633 1.00 0.00 C HETATM 300 CD DAR A 19 8.480 0.579 -1.797 1.00 0.00 C HETATM 301 NE DAR A 19 9.506 1.580 -1.507 1.00 0.00 N HETATM 302 CZ DAR A 19 10.188 2.279 -2.423 1.00 0.00 C HETATM 303 NH1 DAR A 19 10.967 3.287 -2.041 1.00 0.00 N HETATM 304 NH2 DAR A 19 10.104 1.952 -3.710 1.00 0.00 N HETATM 305 C DAR A 19 5.586 0.530 0.259 1.00 0.00 C HETATM 306 O DAR A 19 5.922 1.700 0.157 1.00 0.00 O HETATM 0 HH22 DAR A 19 10.624 2.485 -4.407 1.00 0.00 H new HETATM 0 HH21 DAR A 19 9.519 1.168 -4.000 1.00 0.00 H new HETATM 0 HH12 DAR A 19 11.488 3.821 -2.737 1.00 0.00 H new HETATM 0 HH11 DAR A 19 11.044 3.526 -1.052 1.00 0.00 H new HETATM 0 HG3 DAR A 19 8.167 0.189 0.294 1.00 0.00 H new HETATM 0 HG2 DAR A 19 9.125 -1.029 -0.525 1.00 0.00 H new HETATM 0 HE DAR A 19 9.720 1.761 -0.526 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.770 0.011 -2.681 1.00 0.00 H new HETATM 0 HD2 DAR A 19 7.542 1.082 -2.035 1.00 0.00 H new HETATM 0 HB3 DAR A 19 6.910 -1.935 -0.015 1.00 0.00 H new HETATM 0 HB2 DAR A 19 7.115 -1.815 -1.752 1.00 0.00 H new HETATM 0 HA DAR A 19 5.768 0.203 -1.842 1.00 0.00 H new HETATM 0 H DAR A 19 4.628 -2.251 -1.074 1.00 0.00 H new HETATM 320 N DLY A 20 5.081 0.001 1.368 1.00 0.00 N HETATM 321 CA DLY A 20 4.888 0.775 2.592 1.00 0.00 C HETATM 322 C DLY A 20 4.029 1.988 2.292 1.00 0.00 C HETATM 323 O DLY A 20 4.416 3.118 2.574 1.00 0.00 O HETATM 324 CB DLY A 20 4.190 -0.084 3.651 1.00 0.00 C HETATM 325 CG DLY A 20 3.953 0.615 4.989 1.00 0.00 C HETATM 326 CD DLY A 20 3.118 -0.249 5.929 1.00 0.00 C HETATM 327 CE DLY A 20 1.674 -0.395 5.445 1.00 0.00 C HETATM 328 NZ DLY A 20 0.913 0.877 5.543 1.00 0.00 N HETATM 0 HZ2 DLY A 20 -0.064 0.911 5.250 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 1.367 1.716 5.903 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.911 0.843 5.457 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.447 1.565 4.820 1.00 0.00 H new HETATM 0 HE3 DLY A 20 1.673 -0.737 4.410 1.00 0.00 H new HETATM 0 HE2 DLY A 20 1.172 -1.162 6.034 1.00 0.00 H new HETATM 0 HD3 DLY A 20 3.573 -1.236 6.014 1.00 0.00 H new HETATM 0 HD2 DLY A 20 3.123 0.191 6.926 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.230 -0.415 3.255 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.788 -0.978 3.825 1.00 0.00 H new HETATM 0 HA DLY A 20 5.861 1.092 2.968 1.00 0.00 H new HETATM 342 N DCY A 21 2.907 1.736 1.649 1.00 0.00 N HETATM 343 CA DCY A 21 1.958 2.766 1.297 1.00 0.00 C HETATM 344 C DCY A 21 2.570 3.784 0.371 1.00 0.00 C HETATM 345 O DCY A 21 2.487 4.974 0.616 1.00 0.00 O HETATM 346 CB DCY A 21 0.770 2.158 0.606 1.00 0.00 C HETATM 347 SG DCY A 21 -0.156 0.969 1.585 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.096 2.959 0.303 1.00 0.00 H new HETATM 0 HB2 DCY A 21 1.111 1.667 -0.305 1.00 0.00 H new HETATM 0 HA DCY A 21 1.654 3.258 2.221 1.00 0.00 H new HETATM 352 N DAR A 22 3.217 3.314 -0.679 1.00 0.00 N HETATM 353 CA DAR A 22 3.776 4.195 -1.687 1.00 0.00 C HETATM 354 CB DAR A 22 4.157 3.415 -2.942 1.00 0.00 C HETATM 355 CG DAR A 22 2.986 2.677 -3.579 1.00 0.00 C HETATM 356 CD DAR A 22 3.374 2.065 -4.902 1.00 0.00 C HETATM 357 NE DAR A 22 3.709 3.101 -5.887 1.00 0.00 N HETATM 358 CZ DAR A 22 4.254 2.884 -7.086 1.00 0.00 C HETATM 359 NH1 DAR A 22 4.583 1.657 -7.462 1.00 0.00 N HETATM 360 NH2 DAR A 22 4.475 3.903 -7.909 1.00 0.00 N HETATM 361 C DAR A 22 4.958 4.987 -1.156 1.00 0.00 C HETATM 362 O DAR A 22 5.295 6.043 -1.688 1.00 0.00 O HETATM 0 HH22 DAR A 22 4.891 3.737 -8.825 1.00 0.00 H new HETATM 0 HH21 DAR A 22 4.228 4.851 -7.625 1.00 0.00 H new HETATM 0 HH12 DAR A 22 4.999 1.499 -8.380 1.00 0.00 H new HETATM 0 HH11 DAR A 22 4.420 0.870 -6.834 1.00 0.00 H new HETATM 0 HG3 DAR A 22 2.636 1.896 -2.904 1.00 0.00 H new HETATM 0 HG2 DAR A 22 2.155 3.367 -3.726 1.00 0.00 H new HETATM 0 HE DAR A 22 3.508 4.068 -5.634 1.00 0.00 H new HETATM 0 HD3 DAR A 22 4.228 1.402 -4.763 1.00 0.00 H new HETATM 0 HD2 DAR A 22 2.554 1.454 -5.278 1.00 0.00 H new HETATM 0 HB3 DAR A 22 4.583 4.103 -3.672 1.00 0.00 H new HETATM 0 HB2 DAR A 22 4.936 2.695 -2.690 1.00 0.00 H new HETATM 0 HA DAR A 22 3.002 4.914 -1.954 1.00 0.00 H new HETATM 0 H DAR A 22 3.126 2.316 -0.868 1.00 0.00 H new HETATM 376 N DGL A 23 5.582 4.476 -0.122 1.00 0.00 N HETATM 377 CA DGL A 23 6.701 5.139 0.505 1.00 0.00 C HETATM 378 C DGL A 23 6.182 6.244 1.444 1.00 0.00 C HETATM 379 O DGL A 23 6.749 7.349 1.504 1.00 0.00 O HETATM 380 CB DGL A 23 7.521 4.108 1.307 1.00 0.00 C HETATM 381 CG DGL A 23 8.843 4.614 1.864 1.00 0.00 C HETATM 382 CD DGL A 23 9.890 4.858 0.798 1.00 0.00 C HETATM 383 OE1 DGL A 23 9.855 5.909 0.139 1.00 0.00 O HETATM 384 OE2 DGL A 23 10.803 3.997 0.628 1.00 0.00 O HETATM 0 HG3 DGL A 23 8.668 5.541 2.410 1.00 0.00 H new HETATM 0 HG2 DGL A 23 9.228 3.889 2.582 1.00 0.00 H new HETATM 0 HE2 DGL A 23 11.676 4.442 0.623 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.911 3.750 2.136 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.722 3.250 0.665 1.00 0.00 H new HETATM 0 HA DGL A 23 7.337 5.589 -0.257 1.00 0.00 H new HETATM 391 N DGL A 24 5.095 5.953 2.152 1.00 0.00 N HETATM 392 CA DGL A 24 4.556 6.881 3.137 1.00 0.00 C HETATM 393 C DGL A 24 3.564 7.890 2.540 1.00 0.00 C HETATM 394 O DGL A 24 3.541 9.039 2.947 1.00 0.00 O HETATM 395 CB DGL A 24 3.894 6.135 4.314 1.00 0.00 C HETATM 396 CG DGL A 24 2.652 5.326 3.943 1.00 0.00 C HETATM 397 CD DGL A 24 1.954 4.743 5.137 1.00 0.00 C HETATM 398 OE1 DGL A 24 1.787 3.491 5.223 1.00 0.00 O HETATM 399 OE2 DGL A 24 1.562 5.516 6.035 1.00 0.00 O HETATM 0 HG3 DGL A 24 1.957 5.966 3.399 1.00 0.00 H new HETATM 0 HG2 DGL A 24 2.938 4.520 3.267 1.00 0.00 H new HETATM 0 HE2 DGL A 24 0.937 5.043 6.624 1.00 0.00 H new HETATM 0 HB3 DGL A 24 4.628 5.463 4.759 1.00 0.00 H new HETATM 0 HB2 DGL A 24 3.622 6.862 5.079 1.00 0.00 H new HETATM 0 HA DGL A 24 5.413 7.445 3.504 1.00 0.00 H new ATOM 406 N SER A 25 2.759 7.469 1.594 1.00 0.00 N ATOM 407 CA SER A 25 1.728 8.317 1.047 1.00 0.00 C ATOM 408 C SER A 25 0.460 8.176 1.900 1.00 0.00 C ATOM 409 O SER A 25 0.065 7.062 2.267 1.00 0.00 O ATOM 410 CB SER A 25 1.433 7.919 -0.387 1.00 0.00 C ATOM 411 OG SER A 25 2.613 7.928 -1.178 1.00 0.00 O ATOM 0 H SER A 25 2.799 6.536 1.184 1.00 0.00 H new ATOM 0 HA SER A 25 2.065 9.354 1.058 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.987 6.925 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.701 8.605 -0.814 1.00 0.00 H new ATOM 0 HG SER A 25 2.393 7.666 -2.096 1.00 0.00 H new ATOM 417 N ASP A 26 -0.177 9.287 2.197 1.00 0.00 N ATOM 418 CA ASP A 26 -1.368 9.304 3.069 1.00 0.00 C ATOM 419 C ASP A 26 -2.647 9.107 2.261 1.00 0.00 C ATOM 420 O ASP A 26 -3.743 9.091 2.816 1.00 0.00 O ATOM 421 CB ASP A 26 -1.458 10.634 3.847 1.00 0.00 C ATOM 422 CG ASP A 26 -1.787 11.832 2.968 1.00 0.00 C ATOM 423 OD1 ASP A 26 -2.958 12.260 2.921 1.00 0.00 O ATOM 424 OD2 ASP A 26 -0.876 12.361 2.301 1.00 0.00 O ATOM 0 H ASP A 26 0.100 10.206 1.852 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.265 8.479 3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.220 10.542 4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.510 10.814 4.353 1.00 0.00 H new TER 429 ASP A 26