USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, 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 HE2 : A 24 DGL OE2 : A 24 DGL CD :(short bond) 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 Single : A 1 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.9!) USER MOD Single : A 1 ASN N :NH3+ -150:sc= -0.0871 (180deg=-0.569) USER MOD Single : A 5 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.37) USER MOD Single : A 7 LYS NZ :NH3+ 139:sc= 1.27 (180deg=0.78) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0565 (180deg=-0.377) USER MOD Single : A 12 DAS OD2 : rot 166:sc= 0 USER MOD Single : A 13 THR OG1 : rot -42:sc= 0.104 USER MOD Single : A 16 DGL OE2 : rot 178:sc= 0 USER MOD Single : A 23 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 25 SER OG : rot 70:sc= 0.0567 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.451 8.714 0.771 1.00 0.00 N ATOM 2 CA ASN A 1 -3.459 8.633 -0.253 1.00 0.00 C ATOM 3 C ASN A 1 -4.434 7.529 0.060 1.00 0.00 C ATOM 4 O ASN A 1 -4.029 6.366 0.207 1.00 0.00 O ATOM 5 CB ASN A 1 -2.846 8.383 -1.630 1.00 0.00 C ATOM 6 CG ASN A 1 -1.838 9.429 -2.030 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.642 9.264 -1.805 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.296 10.511 -2.598 1.00 0.00 N ATOM 0 H3 ASN A 1 -2.120 9.696 0.856 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.977 9.592 -0.274 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.366 7.404 -1.635 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.642 8.351 -2.374 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.654 11.255 -2.871 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.296 10.613 -2.769 1.00 0.00 H new ATOM 15 N PRO A 2 -5.742 7.857 0.156 1.00 0.00 N ATOM 16 CA PRO A 2 -6.805 6.869 0.420 1.00 0.00 C ATOM 17 C PRO A 2 -6.822 5.768 -0.637 1.00 0.00 C ATOM 18 O PRO A 2 -7.226 4.640 -0.364 1.00 0.00 O ATOM 19 CB PRO A 2 -8.085 7.691 0.338 1.00 0.00 C ATOM 20 CG PRO A 2 -7.661 9.080 0.639 1.00 0.00 C ATOM 21 CD PRO A 2 -6.294 9.225 0.050 1.00 0.00 C ATOM 0 HA PRO A 2 -6.670 6.364 1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.538 7.621 -0.651 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.828 7.340 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.352 9.803 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.645 9.260 1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.334 9.566 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.691 9.948 0.600 1.00 0.00 H new ATOM 29 N GLU A 3 -6.364 6.123 -1.837 1.00 0.00 N ATOM 30 CA GLU A 3 -6.210 5.200 -2.951 1.00 0.00 C ATOM 31 C GLU A 3 -5.346 4.024 -2.508 1.00 0.00 C ATOM 32 O GLU A 3 -5.768 2.868 -2.555 1.00 0.00 O ATOM 33 CB GLU A 3 -5.524 5.944 -4.101 1.00 0.00 C ATOM 34 CG GLU A 3 -5.322 5.151 -5.372 1.00 0.00 C ATOM 35 CD GLU A 3 -6.607 4.622 -5.927 1.00 0.00 C ATOM 36 OE1 GLU A 3 -7.521 5.422 -6.212 1.00 0.00 O ATOM 37 OE2 GLU A 3 -6.713 3.393 -6.105 1.00 0.00 O ATOM 0 H GLU A 3 -6.086 7.078 -2.062 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.181 4.827 -3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.113 6.830 -4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.551 6.292 -3.754 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.840 5.783 -6.118 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.646 4.319 -5.174 1.00 0.00 H new ATOM 44 N LEU A 4 -4.170 4.347 -2.013 1.00 0.00 N ATOM 45 CA LEU A 4 -3.227 3.366 -1.545 1.00 0.00 C ATOM 46 C LEU A 4 -3.761 2.671 -0.317 1.00 0.00 C ATOM 47 O LEU A 4 -3.651 1.469 -0.192 1.00 0.00 O ATOM 48 CB LEU A 4 -1.892 4.024 -1.232 1.00 0.00 C ATOM 49 CG LEU A 4 -1.140 4.637 -2.411 1.00 0.00 C ATOM 50 CD1 LEU A 4 0.119 5.314 -1.921 1.00 0.00 C ATOM 51 CD2 LEU A 4 -0.797 3.575 -3.448 1.00 0.00 C ATOM 0 H LEU A 4 -3.843 5.309 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.078 2.626 -2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.063 4.806 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.246 3.280 -0.766 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.784 5.378 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.651 5.749 -2.767 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.143 6.101 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.758 4.581 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.262 4.036 -4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.169 2.810 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.715 3.118 -3.818 1.00 0.00 H new ATOM 63 N GLN A 5 -4.388 3.435 0.559 1.00 0.00 N ATOM 64 CA GLN A 5 -4.938 2.899 1.798 1.00 0.00 C ATOM 65 C GLN A 5 -5.981 1.807 1.538 1.00 0.00 C ATOM 66 O GLN A 5 -6.064 0.830 2.288 1.00 0.00 O ATOM 67 CB GLN A 5 -5.491 4.021 2.671 1.00 0.00 C ATOM 68 CG GLN A 5 -4.430 5.046 3.058 1.00 0.00 C ATOM 69 CD GLN A 5 -3.284 4.435 3.846 1.00 0.00 C ATOM 70 OE1 GLN A 5 -2.314 3.946 3.279 1.00 0.00 O ATOM 71 NE2 GLN A 5 -3.371 4.481 5.147 1.00 0.00 N ATOM 0 H GLN A 5 -4.531 4.437 0.436 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.125 2.422 2.344 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.299 4.524 2.140 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.923 3.592 3.575 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.036 5.514 2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.892 5.836 3.650 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.192 4.895 5.589 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.618 4.103 5.722 1.00 0.00 H new ATOM 80 N ARG A 6 -6.764 1.964 0.485 1.00 0.00 N ATOM 81 CA ARG A 6 -7.699 0.925 0.094 1.00 0.00 C ATOM 82 C ARG A 6 -6.965 -0.216 -0.605 1.00 0.00 C ATOM 83 O ARG A 6 -7.157 -1.387 -0.272 1.00 0.00 O ATOM 84 CB ARG A 6 -8.812 1.443 -0.829 1.00 0.00 C ATOM 85 CG ARG A 6 -9.641 0.299 -1.404 1.00 0.00 C ATOM 86 CD ARG A 6 -10.668 0.729 -2.422 1.00 0.00 C ATOM 87 NE ARG A 6 -11.137 -0.442 -3.167 1.00 0.00 N ATOM 88 CZ ARG A 6 -12.276 -0.554 -3.854 1.00 0.00 C ATOM 89 NH1 ARG A 6 -13.157 0.438 -3.884 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.534 -1.681 -4.500 1.00 0.00 N ATOM 0 H ARG A 6 -6.771 2.793 -0.109 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.165 0.569 1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.461 2.120 -0.273 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.372 2.019 -1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.969 -0.425 -1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.149 -0.213 -0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.506 1.217 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.235 1.459 -3.106 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.528 -1.260 -3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.969 1.303 -3.377 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.022 0.336 -4.414 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.866 -2.451 -4.469 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.401 -1.779 -5.028 1.00 0.00 H new ATOM 104 N LYS A 7 -6.114 0.129 -1.554 1.00 0.00 N ATOM 105 CA LYS A 7 -5.418 -0.868 -2.350 1.00 0.00 C ATOM 106 C LYS A 7 -4.529 -1.764 -1.512 1.00 0.00 C ATOM 107 O LYS A 7 -4.532 -2.960 -1.701 1.00 0.00 O ATOM 108 CB LYS A 7 -4.670 -0.234 -3.522 1.00 0.00 C ATOM 109 CG LYS A 7 -5.597 0.430 -4.537 1.00 0.00 C ATOM 110 CD LYS A 7 -6.512 -0.586 -5.215 1.00 0.00 C ATOM 111 CE LYS A 7 -7.515 0.076 -6.157 1.00 0.00 C ATOM 112 NZ LYS A 7 -6.869 0.944 -7.158 1.00 0.00 N ATOM 0 H LYS A 7 -5.887 1.094 -1.793 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.181 -1.519 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.970 0.508 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.080 -1.000 -4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.201 1.187 -4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.002 0.944 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.907 -1.300 -5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.050 -1.152 -4.454 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.090 -0.696 -6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.221 0.666 -5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.332 0.814 -8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.956 1.938 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.863 0.693 -7.237 1.00 0.00 H new ATOM 126 N CYS A 8 -3.826 -1.195 -0.555 1.00 0.00 N ATOM 127 CA CYS A 8 -2.987 -1.965 0.354 1.00 0.00 C ATOM 128 C CYS A 8 -3.845 -2.867 1.244 1.00 0.00 C ATOM 129 O CYS A 8 -3.433 -3.966 1.622 1.00 0.00 O ATOM 130 CB CYS A 8 -2.117 -1.034 1.204 1.00 0.00 C ATOM 131 SG CYS A 8 -0.953 -0.018 0.237 1.00 0.00 S ATOM 0 H CYS A 8 -3.816 -0.190 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.328 -2.599 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.765 -0.375 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.553 -1.633 1.919 1.00 0.00 H new ATOM 136 N LYS A 9 -5.056 -2.420 1.529 1.00 0.00 N ATOM 137 CA LYS A 9 -5.991 -3.175 2.332 1.00 0.00 C ATOM 138 C LYS A 9 -6.444 -4.412 1.558 1.00 0.00 C ATOM 139 O LYS A 9 -6.506 -5.505 2.103 1.00 0.00 O ATOM 140 CB LYS A 9 -7.191 -2.288 2.713 1.00 0.00 C ATOM 141 CG LYS A 9 -8.259 -2.957 3.562 1.00 0.00 C ATOM 142 CD LYS A 9 -7.711 -3.424 4.899 1.00 0.00 C ATOM 143 CE LYS A 9 -8.810 -3.999 5.772 1.00 0.00 C ATOM 144 NZ LYS A 9 -9.838 -2.985 6.096 1.00 0.00 N ATOM 0 H LYS A 9 -5.415 -1.521 1.208 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.507 -3.501 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.819 -1.416 3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.656 -1.924 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.079 -2.259 3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.671 -3.809 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.941 -4.178 4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.235 -2.588 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.277 -4.841 5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.377 -4.386 6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.382 -3.295 6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.376 -2.077 6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.479 -2.870 5.286 1.00 0.00 H new ATOM 158 N GLU A 10 -6.718 -4.234 0.283 1.00 0.00 N ATOM 159 CA GLU A 10 -7.135 -5.341 -0.568 1.00 0.00 C ATOM 160 C GLU A 10 -5.929 -6.222 -0.939 1.00 0.00 C ATOM 161 O GLU A 10 -6.048 -7.450 -1.068 1.00 0.00 O ATOM 162 CB GLU A 10 -7.832 -4.811 -1.826 1.00 0.00 C ATOM 163 CG GLU A 10 -9.049 -3.948 -1.521 1.00 0.00 C ATOM 164 CD GLU A 10 -9.743 -3.438 -2.757 1.00 0.00 C ATOM 165 OE1 GLU A 10 -10.759 -4.034 -3.178 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.315 -2.426 -3.325 1.00 0.00 O ATOM 0 H GLU A 10 -6.661 -3.334 -0.193 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.845 -5.957 -0.016 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.119 -4.229 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.139 -5.654 -2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.757 -4.527 -0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.740 -3.100 -0.910 1.00 0.00 H new ATOM 173 N LEU A 11 -4.780 -5.591 -1.081 1.00 0.00 N ATOM 174 CA LEU A 11 -3.541 -6.264 -1.429 1.00 0.00 C ATOM 175 C LEU A 11 -3.022 -7.102 -0.265 1.00 0.00 C ATOM 176 O LEU A 11 -2.316 -8.082 -0.469 1.00 0.00 O ATOM 177 CB LEU A 11 -2.489 -5.238 -1.876 1.00 0.00 C ATOM 178 CG LEU A 11 -1.123 -5.766 -2.328 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.269 -6.769 -3.464 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.243 -4.605 -2.764 1.00 0.00 C ATOM 0 H LEU A 11 -4.678 -4.584 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.741 -6.942 -2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.913 -4.660 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.324 -4.546 -1.050 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.657 -6.278 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.283 -7.126 -3.763 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.874 -7.612 -3.130 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.754 -6.288 -4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.727 -4.984 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.719 -4.079 -3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.106 -3.918 -1.929 1.00 0.00 H new HETATM 192 N DAS A 12 -3.355 -6.730 0.941 1.00 0.00 N HETATM 193 CA DAS A 12 -2.946 -7.525 2.085 1.00 0.00 C HETATM 194 C DAS A 12 -1.596 -7.077 2.574 1.00 0.00 C HETATM 195 O DAS A 12 -1.357 -5.887 2.750 1.00 0.00 O HETATM 196 CB DAS A 12 -3.968 -7.502 3.218 1.00 0.00 C HETATM 197 CG DAS A 12 -3.491 -8.295 4.421 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.499 -9.544 4.371 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.084 -7.678 5.433 1.00 0.00 O HETATM 0 HD2 DAS A 12 -3.028 -8.295 6.192 1.00 0.00 H new HETATM 0 HB3 DAS A 12 -4.159 -6.471 3.515 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -4.914 -7.912 2.863 1.00 0.00 H new HETATM 0 HA DAS A 12 -2.881 -8.560 1.749 1.00 0.00 H new ATOM 204 N THR A 13 -0.718 -8.018 2.771 1.00 0.00 N ATOM 205 CA THR A 13 0.626 -7.720 3.171 1.00 0.00 C ATOM 206 C THR A 13 1.555 -8.157 2.025 1.00 0.00 C ATOM 207 O THR A 13 2.782 -8.221 2.149 1.00 0.00 O ATOM 208 CB THR A 13 0.975 -8.415 4.534 1.00 0.00 C ATOM 209 OG1 THR A 13 2.212 -7.913 5.064 1.00 0.00 O ATOM 210 CG2 THR A 13 1.054 -9.931 4.403 1.00 0.00 C ATOM 0 H THR A 13 -0.914 -9.013 2.659 1.00 0.00 H new ATOM 0 HA THR A 13 0.753 -6.652 3.348 1.00 0.00 H new ATOM 0 HB THR A 13 0.164 -8.177 5.222 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.865 -7.821 4.339 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.298 -10.368 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.093 -10.317 4.062 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.827 -10.194 3.681 1.00 0.00 H new ATOM 218 N ARG A 14 0.926 -8.392 0.890 1.00 0.00 N ATOM 219 CA ARG A 14 1.590 -8.804 -0.320 1.00 0.00 C ATOM 220 C ARG A 14 2.105 -7.561 -1.027 1.00 0.00 C ATOM 221 O ARG A 14 1.613 -6.464 -0.761 1.00 0.00 O ATOM 222 CB ARG A 14 0.589 -9.563 -1.205 1.00 0.00 C ATOM 223 CG ARG A 14 0.169 -10.905 -0.630 1.00 0.00 C ATOM 224 CD ARG A 14 -1.034 -11.486 -1.349 1.00 0.00 C ATOM 225 NE ARG A 14 -2.234 -10.676 -1.120 1.00 0.00 N ATOM 226 CZ ARG A 14 -3.474 -11.144 -0.964 1.00 0.00 C ATOM 227 NH1 ARG A 14 -3.727 -12.441 -1.089 1.00 0.00 N ATOM 228 NH2 ARG A 14 -4.463 -10.299 -0.703 1.00 0.00 N ATOM 0 H ARG A 14 -0.084 -8.298 0.787 1.00 0.00 H new ATOM 0 HA ARG A 14 2.429 -9.465 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.297 -8.945 -1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.032 -9.720 -2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.003 -11.604 -0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.064 -10.788 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.829 -11.542 -2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.209 -12.505 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.110 -9.664 -1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.970 -13.090 -1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.678 -12.789 -0.968 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.273 -9.300 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.414 -10.648 -0.582 1.00 0.00 H new HETATM 242 N DPR A 15 3.136 -7.681 -1.875 1.00 0.00 N HETATM 243 CA DPR A 15 3.678 -6.542 -2.620 1.00 0.00 C HETATM 244 CB DPR A 15 4.662 -7.186 -3.616 1.00 0.00 C HETATM 245 CG DPR A 15 4.356 -8.646 -3.580 1.00 0.00 C HETATM 246 CD DPR A 15 3.867 -8.919 -2.194 1.00 0.00 C HETATM 247 C DPR A 15 4.377 -5.518 -1.700 1.00 0.00 C HETATM 248 O DPR A 15 4.635 -4.373 -2.106 1.00 0.00 O HETATM 0 HG3 DPR A 15 3.600 -8.907 -4.321 1.00 0.00 H new HETATM 0 HG2 DPR A 15 5.242 -9.238 -3.807 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.688 -9.098 -1.500 1.00 0.00 H new HETATM 0 HD2 DPR A 15 3.220 -9.796 -2.155 1.00 0.00 H new HETATM 0 HB3 DPR A 15 4.529 -6.780 -4.619 1.00 0.00 H new HETATM 0 HB2 DPR A 15 5.696 -6.993 -3.329 1.00 0.00 H new HETATM 0 HA DPR A 15 2.897 -5.966 -3.116 1.00 0.00 H new HETATM 256 N DGL A 16 4.652 -5.930 -0.442 1.00 0.00 N HETATM 257 CA DGL A 16 5.224 -5.035 0.567 1.00 0.00 C HETATM 258 C DGL A 16 4.322 -3.842 0.747 1.00 0.00 C HETATM 259 O DGL A 16 4.790 -2.709 0.804 1.00 0.00 O HETATM 260 CB DGL A 16 5.356 -5.726 1.940 1.00 0.00 C HETATM 261 CG DGL A 16 5.917 -4.811 3.029 1.00 0.00 C HETATM 262 CD DGL A 16 5.935 -5.437 4.403 1.00 0.00 C HETATM 263 OE1 DGL A 16 5.032 -5.150 5.221 1.00 0.00 O HETATM 264 OE2 DGL A 16 6.873 -6.199 4.711 1.00 0.00 O HETATM 0 HG3 DGL A 16 6.932 -4.521 2.759 1.00 0.00 H new HETATM 0 HG2 DGL A 16 5.323 -3.898 3.064 1.00 0.00 H new HETATM 0 HE2 DGL A 16 6.763 -6.494 5.639 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.377 -6.090 2.251 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.003 -6.597 1.839 1.00 0.00 H new HETATM 0 HA DGL A 16 6.214 -4.743 0.216 1.00 0.00 H new HETATM 271 N DAL A 17 3.020 -4.119 0.774 1.00 0.00 N HETATM 272 CA DAL A 17 1.999 -3.133 1.056 1.00 0.00 C HETATM 273 CB DAL A 17 0.618 -3.756 0.960 1.00 0.00 C HETATM 274 C DAL A 17 2.112 -1.915 0.159 1.00 0.00 C HETATM 275 O DAL A 17 2.133 -0.797 0.649 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.464 -4.147 -0.046 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.534 -4.568 1.682 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.138 -3.001 1.175 1.00 0.00 H new HETATM 0 HA DAL A 17 2.155 -2.786 2.077 1.00 0.00 H new HETATM 0 H DAL A 17 2.755 -5.078 0.551 1.00 0.00 H new HETATM 281 N DGL A 18 2.268 -2.132 -1.138 1.00 0.00 N HETATM 282 CA DGL A 18 2.340 -1.025 -2.072 1.00 0.00 C HETATM 283 C DGL A 18 3.569 -0.147 -1.805 1.00 0.00 C HETATM 284 O DGL A 18 3.456 1.070 -1.748 1.00 0.00 O HETATM 285 CB DGL A 18 2.282 -1.507 -3.523 1.00 0.00 C HETATM 286 CG DGL A 18 2.315 -0.376 -4.537 1.00 0.00 C HETATM 287 CD DGL A 18 2.038 -0.833 -5.937 1.00 0.00 C HETATM 288 OE1 DGL A 18 2.969 -1.277 -6.639 1.00 0.00 O HETATM 289 OE2 DGL A 18 0.881 -0.721 -6.382 1.00 0.00 O HETATM 0 HG3 DGL A 18 1.580 0.378 -4.255 1.00 0.00 H new HETATM 0 HG2 DGL A 18 3.293 0.104 -4.505 1.00 0.00 H new HETATM 0 HB3 DGL A 18 3.122 -2.177 -3.709 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.372 -2.089 -3.669 1.00 0.00 H new HETATM 0 HA DGL A 18 1.460 -0.401 -1.912 1.00 0.00 H new HETATM 296 N DAR A 19 4.710 -0.772 -1.563 1.00 0.00 N HETATM 297 CA DAR A 19 5.955 -0.036 -1.282 1.00 0.00 C HETATM 298 CB DAR A 19 7.140 -0.986 -1.189 1.00 0.00 C HETATM 299 CG DAR A 19 7.464 -1.736 -2.459 1.00 0.00 C HETATM 300 CD DAR A 19 8.683 -2.615 -2.256 1.00 0.00 C HETATM 301 NE DAR A 19 8.451 -3.678 -1.266 1.00 0.00 N HETATM 302 CZ DAR A 19 9.146 -3.863 -0.137 1.00 0.00 C HETATM 303 NH1 DAR A 19 8.898 -4.921 0.623 1.00 0.00 N HETATM 304 NH2 DAR A 19 10.089 -2.995 0.224 1.00 0.00 N HETATM 305 C DAR A 19 5.834 0.706 0.037 1.00 0.00 C HETATM 306 O DAR A 19 6.231 1.863 0.168 1.00 0.00 O HETATM 0 HH22 DAR A 19 10.615 -3.142 1.086 1.00 0.00 H new HETATM 0 HH21 DAR A 19 10.286 -2.183 -0.361 1.00 0.00 H new HETATM 0 HH12 DAR A 19 9.426 -5.065 1.484 1.00 0.00 H new HETATM 0 HH11 DAR A 19 8.180 -5.590 0.347 1.00 0.00 H new HETATM 0 HG3 DAR A 19 6.612 -2.348 -2.755 1.00 0.00 H new HETATM 0 HG2 DAR A 19 7.647 -1.030 -3.269 1.00 0.00 H new HETATM 0 HE DAR A 19 7.693 -4.333 -1.457 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.966 -3.065 -3.208 1.00 0.00 H new HETATM 0 HD2 DAR A 19 9.522 -1.999 -1.933 1.00 0.00 H new HETATM 0 HB3 DAR A 19 8.019 -0.416 -0.888 1.00 0.00 H new HETATM 0 HB2 DAR A 19 6.943 -1.710 -0.398 1.00 0.00 H new HETATM 0 HA DAR A 19 6.116 0.667 -2.100 1.00 0.00 H new HETATM 0 H DAR A 19 4.730 -1.786 -1.667 1.00 0.00 H new HETATM 320 N DLY A 20 5.248 0.019 0.983 1.00 0.00 N HETATM 321 CA DLY A 20 5.020 0.480 2.332 1.00 0.00 C HETATM 322 C DLY A 20 4.154 1.740 2.292 1.00 0.00 C HETATM 323 O DLY A 20 4.470 2.753 2.928 1.00 0.00 O HETATM 324 CB DLY A 20 4.310 -0.663 3.048 1.00 0.00 C HETATM 325 CG DLY A 20 4.274 -0.645 4.548 1.00 0.00 C HETATM 326 CD DLY A 20 3.731 -1.985 5.012 1.00 0.00 C HETATM 327 CE DLY A 20 3.864 -2.196 6.495 1.00 0.00 C HETATM 328 NZ DLY A 20 3.507 -3.581 6.855 1.00 0.00 N HETATM 0 HZ2 DLY A 20 3.547 -3.881 7.829 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 3.220 -4.239 6.130 1.00 0.00 H new HETATM 0 HG3 DLY A 20 5.272 -0.476 4.953 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.643 0.168 4.906 1.00 0.00 H new HETATM 0 HE3 DLY A 20 4.887 -1.985 6.808 1.00 0.00 H new HETATM 0 HE2 DLY A 20 3.218 -1.498 7.027 1.00 0.00 H new HETATM 0 HD3 DLY A 20 2.680 -2.060 4.734 1.00 0.00 H new HETATM 0 HD2 DLY A 20 4.257 -2.784 4.489 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.281 -0.692 2.690 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.782 -1.595 2.737 1.00 0.00 H new HETATM 0 HA DLY A 20 5.943 0.739 2.850 1.00 0.00 H new HETATM 342 N DCY A 21 3.099 1.678 1.498 1.00 0.00 N HETATM 343 CA DCY A 21 2.205 2.794 1.301 1.00 0.00 C HETATM 344 C DCY A 21 2.870 3.906 0.492 1.00 0.00 C HETATM 345 O DCY A 21 2.642 5.069 0.756 1.00 0.00 O HETATM 346 CB DCY A 21 0.919 2.338 0.631 1.00 0.00 C HETATM 347 SG DCY A 21 -0.066 1.169 1.627 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.308 3.213 0.408 1.00 0.00 H new HETATM 0 HB2 DCY A 21 1.165 1.869 -0.322 1.00 0.00 H new HETATM 0 HA DCY A 21 1.959 3.200 2.282 1.00 0.00 H new HETATM 352 N DAR A 22 3.713 3.546 -0.478 1.00 0.00 N HETATM 353 CA DAR A 22 4.445 4.542 -1.277 1.00 0.00 C HETATM 354 CB DAR A 22 5.211 3.887 -2.442 1.00 0.00 C HETATM 355 CG DAR A 22 4.330 3.363 -3.579 1.00 0.00 C HETATM 356 CD DAR A 22 3.626 4.497 -4.309 1.00 0.00 C HETATM 357 NE DAR A 22 4.595 5.421 -4.902 1.00 0.00 N HETATM 358 CZ DAR A 22 4.381 6.709 -5.181 1.00 0.00 C HETATM 359 NH1 DAR A 22 3.183 7.253 -4.992 1.00 0.00 N HETATM 360 NH2 DAR A 22 5.372 7.447 -5.661 1.00 0.00 N HETATM 361 C DAR A 22 5.398 5.343 -0.402 1.00 0.00 C HETATM 362 O DAR A 22 5.613 6.532 -0.628 1.00 0.00 O HETATM 0 HH22 DAR A 22 5.216 8.432 -5.877 1.00 0.00 H new HETATM 0 HH21 DAR A 22 6.290 7.030 -5.815 1.00 0.00 H new HETATM 0 HH12 DAR A 22 3.030 8.238 -5.208 1.00 0.00 H new HETATM 0 HH11 DAR A 22 2.416 6.685 -4.631 1.00 0.00 H new HETATM 0 HG3 DAR A 22 4.941 2.800 -4.284 1.00 0.00 H new HETATM 0 HG2 DAR A 22 3.589 2.672 -3.177 1.00 0.00 H new HETATM 0 HE DAR A 22 5.518 5.046 -5.122 1.00 0.00 H new HETATM 0 HD3 DAR A 22 2.983 4.089 -5.089 1.00 0.00 H new HETATM 0 HD2 DAR A 22 2.982 5.036 -3.615 1.00 0.00 H new HETATM 0 HB3 DAR A 22 5.912 4.614 -2.851 1.00 0.00 H new HETATM 0 HB2 DAR A 22 5.802 3.060 -2.049 1.00 0.00 H new HETATM 0 HA DAR A 22 3.706 5.221 -1.704 1.00 0.00 H new HETATM 0 H DAR A 22 3.757 2.558 -0.729 1.00 0.00 H new HETATM 376 N DGL A 23 5.939 4.695 0.602 1.00 0.00 N HETATM 377 CA DGL A 23 6.830 5.340 1.540 1.00 0.00 C HETATM 378 C DGL A 23 6.031 6.327 2.412 1.00 0.00 C HETATM 379 O DGL A 23 6.431 7.467 2.613 1.00 0.00 O HETATM 380 CB DGL A 23 7.486 4.278 2.427 1.00 0.00 C HETATM 381 CG DGL A 23 8.656 4.780 3.249 1.00 0.00 C HETATM 382 CD DGL A 23 9.828 5.217 2.395 1.00 0.00 C HETATM 383 OE1 DGL A 23 9.985 6.428 2.148 1.00 0.00 O HETATM 384 OE2 DGL A 23 10.632 4.348 1.971 1.00 0.00 O HETATM 0 HG3 DGL A 23 8.329 5.618 3.865 1.00 0.00 H new HETATM 0 HG2 DGL A 23 8.981 3.992 3.929 1.00 0.00 H new HETATM 0 HE2 DGL A 23 11.193 4.737 1.268 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.733 3.871 3.101 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.827 3.457 1.797 1.00 0.00 H new HETATM 0 HA DGL A 23 7.602 5.885 0.997 1.00 0.00 H new HETATM 391 N DGL A 24 4.885 5.877 2.892 1.00 0.00 N HETATM 392 CA DGL A 24 4.043 6.679 3.775 1.00 0.00 C HETATM 393 C DGL A 24 3.304 7.794 3.045 1.00 0.00 C HETATM 394 O DGL A 24 3.323 8.949 3.480 1.00 0.00 O HETATM 395 CB DGL A 24 3.025 5.804 4.488 1.00 0.00 C HETATM 396 CG DGL A 24 3.624 4.781 5.415 1.00 0.00 C HETATM 397 CD DGL A 24 2.568 3.978 6.114 1.00 0.00 C HETATM 398 OE1 DGL A 24 1.928 4.510 7.055 1.00 0.00 O HETATM 399 OE2 DGL A 24 2.364 2.807 5.764 1.00 0.00 O HETATM 0 HG3 DGL A 24 4.273 4.113 4.849 1.00 0.00 H new HETATM 0 HG2 DGL A 24 4.249 5.282 6.154 1.00 0.00 H new HETATM 0 HB3 DGL A 24 2.351 6.443 5.059 1.00 0.00 H new HETATM 0 HB2 DGL A 24 2.420 5.290 3.741 1.00 0.00 H new HETATM 0 HA DGL A 24 4.720 7.139 4.495 1.00 0.00 H new ATOM 406 N SER A 25 2.647 7.449 1.973 1.00 0.00 N ATOM 407 CA SER A 25 1.823 8.380 1.261 1.00 0.00 C ATOM 408 C SER A 25 0.423 8.311 1.869 1.00 0.00 C ATOM 409 O SER A 25 -0.085 7.224 2.130 1.00 0.00 O ATOM 410 CB SER A 25 1.798 8.015 -0.211 1.00 0.00 C ATOM 411 OG SER A 25 3.118 7.926 -0.717 1.00 0.00 O ATOM 0 H SER A 25 2.669 6.513 1.569 1.00 0.00 H new ATOM 0 HA SER A 25 2.211 9.395 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.284 7.064 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.237 8.764 -0.769 1.00 0.00 H new ATOM 0 HG SER A 25 3.558 7.134 -0.345 1.00 0.00 H new ATOM 417 N ASP A 26 -0.195 9.444 2.080 1.00 0.00 N ATOM 418 CA ASP A 26 -1.472 9.509 2.803 1.00 0.00 C ATOM 419 C ASP A 26 -2.632 9.434 1.839 1.00 0.00 C ATOM 420 O ASP A 26 -3.707 9.981 2.100 1.00 0.00 O ATOM 421 CB ASP A 26 -1.570 10.822 3.592 1.00 0.00 C ATOM 422 CG ASP A 26 -0.407 11.050 4.511 1.00 0.00 C ATOM 423 OD1 ASP A 26 0.550 11.750 4.109 1.00 0.00 O ATOM 424 OD2 ASP A 26 -0.414 10.542 5.653 1.00 0.00 O ATOM 0 H ASP A 26 0.155 10.349 1.765 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.514 8.662 3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.639 11.654 2.892 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.490 10.819 4.176 1.00 0.00 H new TER 429 ASP A 26