USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 H1 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : 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 HE2 : A 18 DGL OE2 : A 18 DGL CD :(short bond) 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 -112:sc= 0.0374 USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 1 ASN : amide:sc= -0.967 K(o=-0.97,f=-2.4!) USER MOD Single : A 1 ASN N :NH3+ -170:sc= -0.272 (180deg=-0.367) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 1.14 (180deg=0.57) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 DGL OE2 : rot 179:sc= 0 USER MOD Single : A 23 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 24 DGL OE2 : rot 90:sc= -0.706 USER MOD Single : A 25 SER OG : rot 109:sc= 0.225 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.392 8.171 0.875 1.00 0.00 N ATOM 2 CA ASN A 1 -3.240 8.225 -0.281 1.00 0.00 C ATOM 3 C ASN A 1 -4.270 7.145 -0.150 1.00 0.00 C ATOM 4 O ASN A 1 -3.916 5.964 -0.211 1.00 0.00 O ATOM 5 CB ASN A 1 -2.452 7.971 -1.580 1.00 0.00 C ATOM 6 CG ASN A 1 -1.364 8.978 -1.873 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.224 8.795 -1.487 1.00 0.00 O ATOM 8 ND2 ASN A 1 -1.693 10.021 -2.571 1.00 0.00 N ATOM 0 H3 ASN A 1 -1.778 9.010 0.894 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.686 9.218 -0.335 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.004 6.979 -1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.152 7.961 -2.416 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.987 10.717 -2.812 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -2.657 10.145 -2.879 1.00 0.00 H new ATOM 15 N PRO A 2 -5.559 7.503 0.042 1.00 0.00 N ATOM 16 CA PRO A 2 -6.665 6.528 0.161 1.00 0.00 C ATOM 17 C PRO A 2 -6.676 5.509 -0.989 1.00 0.00 C ATOM 18 O PRO A 2 -7.107 4.377 -0.816 1.00 0.00 O ATOM 19 CB PRO A 2 -7.910 7.408 0.101 1.00 0.00 C ATOM 20 CG PRO A 2 -7.467 8.704 0.672 1.00 0.00 C ATOM 21 CD PRO A 2 -6.048 8.892 0.213 1.00 0.00 C ATOM 0 HA PRO A 2 -6.586 5.929 1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.266 7.525 -0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.730 6.978 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.101 9.520 0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.527 8.693 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.998 9.454 -0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.457 9.439 0.947 1.00 0.00 H new ATOM 29 N GLU A 3 -6.188 5.933 -2.152 1.00 0.00 N ATOM 30 CA GLU A 3 -6.050 5.071 -3.330 1.00 0.00 C ATOM 31 C GLU A 3 -5.140 3.884 -2.995 1.00 0.00 C ATOM 32 O GLU A 3 -5.530 2.720 -3.109 1.00 0.00 O ATOM 33 CB GLU A 3 -5.414 5.871 -4.466 1.00 0.00 C ATOM 34 CG GLU A 3 -6.192 7.101 -4.882 1.00 0.00 C ATOM 35 CD GLU A 3 -5.418 7.954 -5.849 1.00 0.00 C ATOM 36 OE1 GLU A 3 -4.687 8.859 -5.402 1.00 0.00 O ATOM 37 OE2 GLU A 3 -5.500 7.729 -7.062 1.00 0.00 O ATOM 0 H GLU A 3 -5.874 6.891 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.034 4.709 -3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.413 6.176 -4.162 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.299 5.219 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.134 6.797 -5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.441 7.689 -3.999 1.00 0.00 H new ATOM 44 N LEU A 4 -3.947 4.208 -2.532 1.00 0.00 N ATOM 45 CA LEU A 4 -2.946 3.224 -2.177 1.00 0.00 C ATOM 46 C LEU A 4 -3.364 2.439 -0.970 1.00 0.00 C ATOM 47 O LEU A 4 -3.274 1.229 -0.965 1.00 0.00 O ATOM 48 CB LEU A 4 -1.571 3.875 -1.913 1.00 0.00 C ATOM 49 CG LEU A 4 -0.691 4.225 -3.125 1.00 0.00 C ATOM 50 CD1 LEU A 4 -0.325 2.968 -3.892 1.00 0.00 C ATOM 51 CD2 LEU A 4 -1.355 5.249 -4.040 1.00 0.00 C ATOM 0 H LEU A 4 -3.644 5.172 -2.391 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.853 2.551 -3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.739 4.791 -1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.002 3.203 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 4 0.223 4.684 -2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.298 3.232 -4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.224 2.290 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.233 2.478 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.697 5.465 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.298 4.848 -4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.545 6.166 -3.482 1.00 0.00 H new ATOM 63 N GLN A 5 -3.855 3.131 0.035 1.00 0.00 N ATOM 64 CA GLN A 5 -4.231 2.505 1.291 1.00 0.00 C ATOM 65 C GLN A 5 -5.370 1.508 1.104 1.00 0.00 C ATOM 66 O GLN A 5 -5.382 0.450 1.743 1.00 0.00 O ATOM 67 CB GLN A 5 -4.557 3.558 2.334 1.00 0.00 C ATOM 68 CG GLN A 5 -3.398 4.513 2.572 1.00 0.00 C ATOM 69 CD GLN A 5 -3.713 5.566 3.587 1.00 0.00 C ATOM 70 OE1 GLN A 5 -4.236 6.627 3.256 1.00 0.00 O ATOM 71 NE2 GLN A 5 -3.384 5.312 4.809 1.00 0.00 N ATOM 0 H GLN A 5 -4.006 4.139 0.008 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.378 1.933 1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.432 4.124 2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.820 3.068 3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.528 3.946 2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.128 4.992 1.631 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.951 4.419 5.046 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.557 6.004 5.538 1.00 0.00 H new ATOM 80 N ARG A 6 -6.307 1.822 0.202 1.00 0.00 N ATOM 81 CA ARG A 6 -7.363 0.884 -0.129 1.00 0.00 C ATOM 82 C ARG A 6 -6.754 -0.351 -0.770 1.00 0.00 C ATOM 83 O ARG A 6 -7.099 -1.474 -0.398 1.00 0.00 O ATOM 84 CB ARG A 6 -8.423 1.499 -1.066 1.00 0.00 C ATOM 85 CG ARG A 6 -9.495 0.503 -1.519 1.00 0.00 C ATOM 86 CD ARG A 6 -10.309 -0.031 -0.348 1.00 0.00 C ATOM 87 NE ARG A 6 -11.150 -1.170 -0.726 1.00 0.00 N ATOM 88 CZ ARG A 6 -12.296 -1.522 -0.131 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.863 -0.733 0.788 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.879 -2.658 -0.475 1.00 0.00 N ATOM 0 H ARG A 6 -6.349 2.708 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.873 0.616 0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.906 2.333 -0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.925 1.908 -1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.161 0.987 -2.233 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.020 -0.329 -2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.634 -0.331 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.938 0.766 0.047 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.835 -1.743 -1.509 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.422 0.150 1.044 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.737 -1.015 1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.455 -3.254 -1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.753 -2.938 -0.029 1.00 0.00 H new ATOM 104 N LYS A 7 -5.827 -0.133 -1.708 1.00 0.00 N ATOM 105 CA LYS A 7 -5.133 -1.222 -2.368 1.00 0.00 C ATOM 106 C LYS A 7 -4.414 -2.076 -1.335 1.00 0.00 C ATOM 107 O LYS A 7 -4.625 -3.260 -1.279 1.00 0.00 O ATOM 108 CB LYS A 7 -4.121 -0.713 -3.413 1.00 0.00 C ATOM 109 CG LYS A 7 -3.361 -1.846 -4.099 1.00 0.00 C ATOM 110 CD LYS A 7 -2.283 -1.353 -5.048 1.00 0.00 C ATOM 111 CE LYS A 7 -1.579 -2.540 -5.690 1.00 0.00 C ATOM 112 NZ LYS A 7 -0.530 -2.149 -6.643 1.00 0.00 N ATOM 0 H LYS A 7 -5.545 0.796 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.880 -1.819 -2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.647 -0.126 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.409 -0.045 -2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.905 -2.481 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.067 -2.466 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.725 -0.721 -5.818 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.562 -0.740 -4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.138 -3.158 -4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.316 -3.156 -6.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.255 -2.973 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.890 -1.399 -7.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.299 -1.797 -6.122 1.00 0.00 H new ATOM 126 N CYS A 8 -3.616 -1.434 -0.501 1.00 0.00 N ATOM 127 CA CYS A 8 -2.831 -2.102 0.533 1.00 0.00 C ATOM 128 C CYS A 8 -3.701 -2.960 1.446 1.00 0.00 C ATOM 129 O CYS A 8 -3.443 -4.143 1.618 1.00 0.00 O ATOM 130 CB CYS A 8 -2.076 -1.064 1.368 1.00 0.00 C ATOM 131 SG CYS A 8 -0.907 -0.042 0.419 1.00 0.00 S ATOM 0 H CYS A 8 -3.490 -0.422 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.123 -2.762 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.800 -0.410 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.531 -1.579 2.159 1.00 0.00 H new ATOM 136 N LYS A 9 -4.753 -2.371 1.969 1.00 0.00 N ATOM 137 CA LYS A 9 -5.623 -3.043 2.912 1.00 0.00 C ATOM 138 C LYS A 9 -6.433 -4.173 2.250 1.00 0.00 C ATOM 139 O LYS A 9 -6.707 -5.195 2.875 1.00 0.00 O ATOM 140 CB LYS A 9 -6.537 -2.011 3.575 1.00 0.00 C ATOM 141 CG LYS A 9 -7.494 -2.568 4.613 1.00 0.00 C ATOM 142 CD LYS A 9 -8.282 -1.463 5.297 1.00 0.00 C ATOM 143 CE LYS A 9 -9.105 -0.658 4.302 1.00 0.00 C ATOM 144 NZ LYS A 9 -9.941 0.358 4.963 1.00 0.00 N ATOM 0 H LYS A 9 -5.031 -1.413 1.754 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.007 -3.520 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.916 -1.250 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.118 -1.512 2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.183 -3.266 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.934 -3.132 5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.942 -1.898 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.596 -0.799 5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.437 -0.170 3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.741 -1.333 3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.483 0.881 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.597 -0.108 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.334 1.019 5.488 1.00 0.00 H new ATOM 158 N GLU A 10 -6.793 -3.992 1.001 1.00 0.00 N ATOM 159 CA GLU A 10 -7.574 -4.983 0.287 1.00 0.00 C ATOM 160 C GLU A 10 -6.689 -6.106 -0.277 1.00 0.00 C ATOM 161 O GLU A 10 -7.070 -7.287 -0.260 1.00 0.00 O ATOM 162 CB GLU A 10 -8.404 -4.298 -0.802 1.00 0.00 C ATOM 163 CG GLU A 10 -9.231 -5.226 -1.655 1.00 0.00 C ATOM 164 CD GLU A 10 -10.235 -4.483 -2.489 1.00 0.00 C ATOM 165 OE1 GLU A 10 -11.368 -4.265 -2.017 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.923 -4.099 -3.623 1.00 0.00 O ATOM 0 H GLU A 10 -6.558 -3.164 0.453 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.258 -5.462 0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.069 -3.575 -0.329 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.731 -3.736 -1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.573 -5.801 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.749 -5.940 -1.015 1.00 0.00 H new ATOM 173 N LEU A 11 -5.519 -5.738 -0.748 1.00 0.00 N ATOM 174 CA LEU A 11 -4.571 -6.677 -1.311 1.00 0.00 C ATOM 175 C LEU A 11 -3.985 -7.535 -0.204 1.00 0.00 C ATOM 176 O LEU A 11 -3.985 -8.771 -0.285 1.00 0.00 O ATOM 177 CB LEU A 11 -3.463 -5.918 -2.051 1.00 0.00 C ATOM 178 CG LEU A 11 -2.415 -6.756 -2.760 1.00 0.00 C ATOM 179 CD1 LEU A 11 -3.049 -7.619 -3.839 1.00 0.00 C ATOM 180 CD2 LEU A 11 -1.328 -5.869 -3.345 1.00 0.00 C ATOM 0 H LEU A 11 -5.194 -4.771 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.080 -7.326 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.932 -5.266 -2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.955 -5.274 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.956 -7.420 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.277 -8.210 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.783 -8.286 -3.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.542 -6.981 -4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.586 -6.488 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.770 -5.176 -4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.848 -5.306 -2.545 1.00 0.00 H new HETATM 192 N DAS A 12 -3.519 -6.881 0.829 1.00 0.00 N HETATM 193 CA DAS A 12 -2.981 -7.539 1.990 1.00 0.00 C HETATM 194 C DAS A 12 -1.514 -7.214 2.151 1.00 0.00 C HETATM 195 O DAS A 12 -1.134 -6.061 2.134 1.00 0.00 O HETATM 196 CB DAS A 12 -3.738 -7.074 3.238 1.00 0.00 C HETATM 197 CG DAS A 12 -3.153 -7.606 4.523 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.619 -8.661 5.013 1.00 0.00 O HETATM 199 OD2 DAS A 12 -2.227 -6.973 5.085 1.00 0.00 O HETATM 0 HD2 DAS A 12 -1.399 -7.495 5.038 1.00 0.00 H new HETATM 0 HB3 DAS A 12 -3.737 -5.984 3.270 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -4.778 -7.390 3.162 1.00 0.00 H new HETATM 0 HA DAS A 12 -3.094 -8.616 1.864 1.00 0.00 H new ATOM 204 N THR A 13 -0.693 -8.216 2.296 1.00 0.00 N ATOM 205 CA THR A 13 0.714 -7.999 2.539 1.00 0.00 C ATOM 206 C THR A 13 1.527 -8.126 1.222 1.00 0.00 C ATOM 207 O THR A 13 2.755 -7.970 1.203 1.00 0.00 O ATOM 208 CB THR A 13 1.215 -8.994 3.606 1.00 0.00 C ATOM 209 OG1 THR A 13 0.241 -9.046 4.680 1.00 0.00 O ATOM 210 CG2 THR A 13 2.546 -8.537 4.195 1.00 0.00 C ATOM 0 H THR A 13 -0.971 -9.196 2.251 1.00 0.00 H new ATOM 0 HA THR A 13 0.859 -6.986 2.914 1.00 0.00 H new ATOM 0 HB THR A 13 1.348 -9.970 3.139 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.544 -9.676 5.367 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.878 -9.255 4.945 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.291 -8.470 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.422 -7.559 4.660 1.00 0.00 H new ATOM 218 N ARG A 14 0.835 -8.400 0.126 1.00 0.00 N ATOM 219 CA ARG A 14 1.481 -8.458 -1.185 1.00 0.00 C ATOM 220 C ARG A 14 2.003 -7.056 -1.565 1.00 0.00 C ATOM 221 O ARG A 14 1.444 -6.038 -1.125 1.00 0.00 O ATOM 222 CB ARG A 14 0.507 -8.960 -2.271 1.00 0.00 C ATOM 223 CG ARG A 14 0.022 -10.410 -2.150 1.00 0.00 C ATOM 224 CD ARG A 14 1.125 -11.436 -2.427 1.00 0.00 C ATOM 225 NE ARG A 14 2.131 -11.528 -1.356 1.00 0.00 N ATOM 226 CZ ARG A 14 3.455 -11.626 -1.546 1.00 0.00 C ATOM 227 NH1 ARG A 14 3.970 -11.533 -2.771 1.00 0.00 N ATOM 228 NH2 ARG A 14 4.254 -11.816 -0.507 1.00 0.00 N ATOM 0 H ARG A 14 -0.168 -8.585 0.114 1.00 0.00 H new ATOM 0 HA ARG A 14 2.311 -9.162 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.367 -8.309 -2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.991 -8.844 -3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.374 -10.572 -1.147 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.800 -10.572 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.670 -12.416 -2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.624 -11.177 -3.361 1.00 0.00 H new ATOM 0 HE ARG A 14 1.794 -11.516 -0.393 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.356 -11.386 -3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.978 -11.609 -2.908 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.862 -11.887 0.432 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.262 -11.891 -0.646 1.00 0.00 H new HETATM 242 N DPR A 15 3.101 -6.977 -2.339 1.00 0.00 N HETATM 243 CA DPR A 15 3.683 -5.698 -2.778 1.00 0.00 C HETATM 244 CB DPR A 15 4.785 -6.112 -3.764 1.00 0.00 C HETATM 245 CG DPR A 15 4.494 -7.530 -4.094 1.00 0.00 C HETATM 246 CD DPR A 15 3.858 -8.111 -2.876 1.00 0.00 C HETATM 247 C DPR A 15 4.290 -4.908 -1.616 1.00 0.00 C HETATM 248 O DPR A 15 4.471 -3.702 -1.704 1.00 0.00 O HETATM 0 HG3 DPR A 15 3.829 -7.602 -4.954 1.00 0.00 H new HETATM 0 HG2 DPR A 15 5.407 -8.066 -4.351 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.600 -8.476 -2.166 1.00 0.00 H new HETATM 0 HD2 DPR A 15 3.209 -8.953 -3.120 1.00 0.00 H new HETATM 0 HB3 DPR A 15 4.770 -5.488 -4.658 1.00 0.00 H new HETATM 0 HB2 DPR A 15 5.774 -6.006 -3.318 1.00 0.00 H new HETATM 0 HA DPR A 15 2.928 -5.044 -3.214 1.00 0.00 H new HETATM 256 N DGL A 16 4.564 -5.605 -0.516 1.00 0.00 N HETATM 257 CA DGL A 16 5.151 -5.019 0.695 1.00 0.00 C HETATM 258 C DGL A 16 4.290 -3.843 1.178 1.00 0.00 C HETATM 259 O DGL A 16 4.799 -2.777 1.595 1.00 0.00 O HETATM 260 CB DGL A 16 5.190 -6.097 1.777 1.00 0.00 C HETATM 261 CG DGL A 16 5.915 -5.721 3.048 1.00 0.00 C HETATM 262 CD DGL A 16 7.381 -5.524 2.815 1.00 0.00 C HETATM 263 OE1 DGL A 16 7.826 -4.378 2.696 1.00 0.00 O HETATM 264 OE2 DGL A 16 8.118 -6.527 2.724 1.00 0.00 O HETATM 0 HG3 DGL A 16 5.485 -4.805 3.454 1.00 0.00 H new HETATM 0 HG2 DGL A 16 5.767 -6.501 3.795 1.00 0.00 H new HETATM 0 HE2 DGL A 16 9.040 -6.241 2.552 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.165 -6.368 2.031 1.00 0.00 H new HETATM 0 HB2 DGL A 16 5.662 -6.987 1.361 1.00 0.00 H new HETATM 0 HA DGL A 16 6.156 -4.655 0.482 1.00 0.00 H new HETATM 271 N DAL A 17 2.993 -4.024 1.050 1.00 0.00 N HETATM 272 CA DAL A 17 2.030 -3.051 1.482 1.00 0.00 C HETATM 273 CB DAL A 17 0.652 -3.654 1.473 1.00 0.00 C HETATM 274 C DAL A 17 2.067 -1.817 0.606 1.00 0.00 C HETATM 275 O DAL A 17 2.105 -0.700 1.108 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.404 -3.980 0.463 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.625 -4.510 2.148 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.073 -2.910 1.802 1.00 0.00 H new HETATM 0 HA DAL A 17 2.283 -2.749 2.498 1.00 0.00 H new HETATM 0 H DAL A 17 2.689 -4.964 0.794 1.00 0.00 H new HETATM 281 N DGL A 18 2.127 -2.018 -0.707 1.00 0.00 N HETATM 282 CA DGL A 18 2.095 -0.894 -1.625 1.00 0.00 C HETATM 283 C DGL A 18 3.392 -0.092 -1.533 1.00 0.00 C HETATM 284 O DGL A 18 3.403 1.104 -1.794 1.00 0.00 O HETATM 285 CB DGL A 18 1.772 -1.326 -3.069 1.00 0.00 C HETATM 286 CG DGL A 18 2.843 -2.148 -3.754 1.00 0.00 C HETATM 287 CD DGL A 18 2.401 -2.677 -5.093 1.00 0.00 C HETATM 288 OE1 DGL A 18 2.089 -1.871 -5.994 1.00 0.00 O HETATM 289 OE2 DGL A 18 2.350 -3.898 -5.273 1.00 0.00 O HETATM 0 HG3 DGL A 18 3.736 -1.537 -3.886 1.00 0.00 H new HETATM 0 HG2 DGL A 18 3.121 -2.983 -3.111 1.00 0.00 H new HETATM 0 HB3 DGL A 18 0.846 -1.901 -3.060 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.586 -0.432 -3.665 1.00 0.00 H new HETATM 0 HA DGL A 18 1.277 -0.239 -1.323 1.00 0.00 H new HETATM 296 N DAR A 19 4.479 -0.759 -1.123 1.00 0.00 N HETATM 297 CA DAR A 19 5.748 -0.067 -0.891 1.00 0.00 C HETATM 298 CB DAR A 19 6.892 -1.026 -0.534 1.00 0.00 C HETATM 299 CG DAR A 19 7.075 -2.225 -1.427 1.00 0.00 C HETATM 300 CD DAR A 19 7.278 -1.872 -2.878 1.00 0.00 C HETATM 301 NE DAR A 19 7.485 -3.087 -3.657 1.00 0.00 N HETATM 302 CZ DAR A 19 7.126 -3.276 -4.927 1.00 0.00 C HETATM 303 NH1 DAR A 19 7.363 -4.444 -5.500 1.00 0.00 N HETATM 304 NH2 DAR A 19 6.552 -2.299 -5.625 1.00 0.00 N HETATM 305 C DAR A 19 5.549 0.827 0.304 1.00 0.00 C HETATM 306 O DAR A 19 5.813 2.018 0.253 1.00 0.00 O HETATM 0 HH22 DAR A 19 6.282 -2.457 -6.596 1.00 0.00 H new HETATM 0 HH21 DAR A 19 6.382 -1.393 -5.189 1.00 0.00 H new HETATM 0 HH12 DAR A 19 7.093 -4.600 -6.471 1.00 0.00 H new HETATM 0 HH11 DAR A 19 7.816 -5.189 -4.971 1.00 0.00 H new HETATM 0 HG3 DAR A 19 7.933 -2.800 -1.078 1.00 0.00 H new HETATM 0 HG2 DAR A 19 6.201 -2.871 -1.338 1.00 0.00 H new HETATM 0 HE DAR A 19 7.948 -3.865 -3.186 1.00 0.00 H new HETATM 0 HD3 DAR A 19 6.410 -1.331 -3.255 1.00 0.00 H new HETATM 0 HD2 DAR A 19 8.137 -1.210 -2.984 1.00 0.00 H new HETATM 0 HB3 DAR A 19 7.823 -0.459 -0.531 1.00 0.00 H new HETATM 0 HB2 DAR A 19 6.733 -1.381 0.484 1.00 0.00 H new HETATM 0 HA DAR A 19 6.015 0.464 -1.805 1.00 0.00 H new HETATM 0 H DAR A 19 4.429 -1.774 -1.040 1.00 0.00 H new HETATM 320 N DLY A 20 5.022 0.212 1.372 1.00 0.00 N HETATM 321 CA DLY A 20 4.748 0.877 2.639 1.00 0.00 C HETATM 322 C DLY A 20 3.916 2.134 2.424 1.00 0.00 C HETATM 323 O DLY A 20 4.295 3.232 2.863 1.00 0.00 O HETATM 324 CB DLY A 20 3.998 -0.083 3.572 1.00 0.00 C HETATM 325 CG DLY A 20 3.721 0.471 4.948 1.00 0.00 C HETATM 326 CD DLY A 20 2.935 -0.501 5.795 1.00 0.00 C HETATM 327 CE DLY A 20 2.723 0.045 7.195 1.00 0.00 C HETATM 328 NZ DLY A 20 1.925 1.297 7.206 1.00 0.00 N HETATM 0 HZ2 DLY A 20 1.715 1.760 8.090 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 1.586 1.694 6.329 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.664 0.704 5.443 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.168 1.406 4.859 1.00 0.00 H new HETATM 0 HE3 DLY A 20 2.219 -0.708 7.802 1.00 0.00 H new HETATM 0 HE2 DLY A 20 3.692 0.232 7.658 1.00 0.00 H new HETATM 0 HD3 DLY A 20 1.970 -0.698 5.328 1.00 0.00 H new HETATM 0 HD2 DLY A 20 3.464 -1.453 5.848 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.051 -0.356 3.107 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.579 -0.999 3.673 1.00 0.00 H new HETATM 0 HA DLY A 20 5.698 1.165 3.091 1.00 0.00 H new HETATM 342 N DCY A 21 2.814 1.970 1.718 1.00 0.00 N HETATM 343 CA DCY A 21 1.901 3.062 1.439 1.00 0.00 C HETATM 344 C DCY A 21 2.565 4.162 0.614 1.00 0.00 C HETATM 345 O DCY A 21 2.444 5.335 0.935 1.00 0.00 O HETATM 346 CB DCY A 21 0.647 2.547 0.745 1.00 0.00 C HETATM 347 SG DCY A 21 -0.330 1.380 1.747 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.017 3.396 0.478 1.00 0.00 H new HETATM 0 HB2 DCY A 21 0.934 2.058 -0.186 1.00 0.00 H new HETATM 0 HA DCY A 21 1.615 3.502 2.394 1.00 0.00 H new HETATM 352 N DAR A 22 3.317 3.783 -0.407 1.00 0.00 N HETATM 353 CA DAR A 22 3.980 4.766 -1.258 1.00 0.00 C HETATM 354 CB DAR A 22 4.482 4.128 -2.551 1.00 0.00 C HETATM 355 CG DAR A 22 3.385 3.719 -3.514 1.00 0.00 C HETATM 356 CD DAR A 22 3.949 3.001 -4.728 1.00 0.00 C HETATM 357 NE DAR A 22 2.891 2.619 -5.667 1.00 0.00 N HETATM 358 CZ DAR A 22 2.744 1.404 -6.224 1.00 0.00 C HETATM 359 NH1 DAR A 22 3.652 0.450 -6.023 1.00 0.00 N HETATM 360 NH2 DAR A 22 1.704 1.161 -7.009 1.00 0.00 N HETATM 361 C DAR A 22 5.125 5.458 -0.530 1.00 0.00 C HETATM 362 O DAR A 22 5.536 6.558 -0.901 1.00 0.00 O HETATM 0 HH22 DAR A 22 1.589 0.241 -7.433 1.00 0.00 H new HETATM 0 HH21 DAR A 22 1.018 1.894 -7.189 1.00 0.00 H new HETATM 0 HH12 DAR A 22 3.530 -0.468 -6.450 1.00 0.00 H new HETATM 0 HH11 DAR A 22 4.469 0.638 -5.442 1.00 0.00 H new HETATM 0 HG3 DAR A 22 2.675 3.069 -3.003 1.00 0.00 H new HETATM 0 HG2 DAR A 22 2.834 4.603 -3.836 1.00 0.00 H new HETATM 0 HE DAR A 22 2.209 3.334 -5.919 1.00 0.00 H new HETATM 0 HD3 DAR A 22 4.668 3.647 -5.232 1.00 0.00 H new HETATM 0 HD2 DAR A 22 4.490 2.111 -4.407 1.00 0.00 H new HETATM 0 HB3 DAR A 22 5.147 4.830 -3.054 1.00 0.00 H new HETATM 0 HB2 DAR A 22 5.076 3.249 -2.301 1.00 0.00 H new HETATM 0 HA DAR A 22 3.237 5.522 -1.512 1.00 0.00 H new HETATM 0 H DAR A 22 3.241 2.813 -0.712 1.00 0.00 H new HETATM 376 N DGL A 23 5.648 4.809 0.483 1.00 0.00 N HETATM 377 CA DGL A 23 6.723 5.357 1.262 1.00 0.00 C HETATM 378 C DGL A 23 6.193 6.420 2.229 1.00 0.00 C HETATM 379 O DGL A 23 6.769 7.505 2.349 1.00 0.00 O HETATM 380 CB DGL A 23 7.438 4.249 2.036 1.00 0.00 C HETATM 381 CG DGL A 23 8.661 4.719 2.797 1.00 0.00 C HETATM 382 CD DGL A 23 9.230 3.655 3.684 1.00 0.00 C HETATM 383 OE1 DGL A 23 10.211 2.992 3.291 1.00 0.00 O HETATM 384 OE2 DGL A 23 8.710 3.463 4.808 1.00 0.00 O HETATM 0 HG3 DGL A 23 9.423 5.042 2.088 1.00 0.00 H new HETATM 0 HG2 DGL A 23 8.398 5.588 3.400 1.00 0.00 H new HETATM 0 HE2 DGL A 23 9.022 2.608 5.171 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.736 3.800 2.739 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.736 3.466 1.338 1.00 0.00 H new HETATM 0 HA DGL A 23 7.437 5.826 0.585 1.00 0.00 H new HETATM 391 N DGL A 24 5.098 6.118 2.905 1.00 0.00 N HETATM 392 CA DGL A 24 4.544 7.045 3.883 1.00 0.00 C HETATM 393 C DGL A 24 3.697 8.125 3.221 1.00 0.00 C HETATM 394 O DGL A 24 3.824 9.314 3.523 1.00 0.00 O HETATM 395 CB DGL A 24 3.769 6.300 4.992 1.00 0.00 C HETATM 396 CG DGL A 24 2.568 5.477 4.534 1.00 0.00 C HETATM 397 CD DGL A 24 1.995 4.647 5.654 1.00 0.00 C HETATM 398 OE1 DGL A 24 1.243 5.182 6.498 1.00 0.00 O HETATM 399 OE2 DGL A 24 2.325 3.447 5.741 1.00 0.00 O HETATM 0 HG3 DGL A 24 1.798 6.144 4.146 1.00 0.00 H new HETATM 0 HG2 DGL A 24 2.867 4.824 3.714 1.00 0.00 H new HETATM 0 HE2 DGL A 24 3.125 3.368 6.301 1.00 0.00 H new HETATM 0 HB3 DGL A 24 4.462 5.637 5.509 1.00 0.00 H new HETATM 0 HB2 DGL A 24 3.425 7.033 5.722 1.00 0.00 H new HETATM 0 HA DGL A 24 5.382 7.552 4.362 1.00 0.00 H new ATOM 406 N SER A 25 2.891 7.729 2.292 1.00 0.00 N ATOM 407 CA SER A 25 2.015 8.621 1.626 1.00 0.00 C ATOM 408 C SER A 25 0.573 8.225 1.925 1.00 0.00 C ATOM 409 O SER A 25 0.128 7.123 1.571 1.00 0.00 O ATOM 410 CB SER A 25 2.318 8.584 0.139 1.00 0.00 C ATOM 411 OG SER A 25 3.681 8.924 -0.087 1.00 0.00 O ATOM 0 H SER A 25 2.825 6.762 1.973 1.00 0.00 H new ATOM 0 HA SER A 25 2.158 9.643 1.977 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.112 7.590 -0.258 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.668 9.280 -0.391 1.00 0.00 H new ATOM 0 HG SER A 25 4.176 8.125 -0.366 1.00 0.00 H new ATOM 417 N ASP A 26 -0.140 9.093 2.615 1.00 0.00 N ATOM 418 CA ASP A 26 -1.519 8.816 2.995 1.00 0.00 C ATOM 419 C ASP A 26 -2.448 9.058 1.827 1.00 0.00 C ATOM 420 O ASP A 26 -3.138 10.079 1.754 1.00 0.00 O ATOM 421 CB ASP A 26 -1.986 9.638 4.219 1.00 0.00 C ATOM 422 CG ASP A 26 -1.242 9.341 5.508 1.00 0.00 C ATOM 423 OD1 ASP A 26 -1.582 8.361 6.208 1.00 0.00 O ATOM 424 OD2 ASP A 26 -0.341 10.133 5.888 1.00 0.00 O ATOM 0 H ASP A 26 0.210 9.999 2.926 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.555 7.765 3.283 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.877 10.698 3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.048 9.454 4.379 1.00 0.00 H new TER 429 ASP A 26