USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 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 4 DPN H2 : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Set 1.1: A 18 LYS NZ :NH3+ -171:sc=-0.00306 (180deg=0) USER MOD Set 1.2: A 22 GLN : amide:sc= 0.372 K(o=0.79,f=-0.33) USER MOD Set 1.3: A 26 ASN : amide:sc= 0.424 K(o=0.79,f=-0.1) USER MOD Single : A 1 ASP N :NH3+ -163:sc= 0 (180deg=-0.341) USER MOD Single : A 3 SER OG : rot 180:sc= -0.51 USER MOD Single : A 5 HIS : no HD1:sc= -0.623 K(o=-0.62,f=-0.12) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= -0.125 (180deg=-1.05) USER MOD Single : A 16 GLN : amide:sc= -3.56! K(o=-3.6!,f=-0.042) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.4) USER MOD Single : A 25 ASN : amide:sc= -1.04 K(o=-1,f=-2.2!) USER MOD Single : A 27 LYS NZ :NH3+ 135:sc= -33.7! (180deg=-41.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.289 13.723 -7.219 1.00 0.00 N ATOM 2 CA ASP A 1 -10.097 14.463 -8.175 1.00 0.00 C ATOM 3 C ASP A 1 -11.535 14.551 -7.660 1.00 0.00 C ATOM 4 O ASP A 1 -12.187 15.585 -7.804 1.00 0.00 O ATOM 5 CB ASP A 1 -10.123 13.760 -9.533 1.00 0.00 C ATOM 6 CG ASP A 1 -9.610 14.600 -10.705 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.355 15.515 -11.118 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.483 14.308 -11.163 1.00 0.00 O ATOM 0 H1 ASP A 1 -8.281 13.901 -7.405 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.523 14.032 -6.254 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.484 12.706 -7.313 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.660 15.455 -8.291 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.524 12.852 -9.467 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.147 13.452 -9.747 1.00 0.00 H new ATOM 12 N LEU A 2 -11.987 13.454 -7.071 1.00 0.00 N ATOM 13 CA LEU A 2 -13.336 13.395 -6.535 1.00 0.00 C ATOM 14 C LEU A 2 -13.550 12.043 -5.851 1.00 0.00 C ATOM 15 O LEU A 2 -14.609 11.434 -5.988 1.00 0.00 O ATOM 16 CB LEU A 2 -14.362 13.698 -7.629 1.00 0.00 C ATOM 17 CG LEU A 2 -14.342 12.768 -8.845 1.00 0.00 C ATOM 18 CD1 LEU A 2 -15.468 11.737 -8.764 1.00 0.00 C ATOM 19 CD2 LEU A 2 -14.388 13.568 -10.147 1.00 0.00 C ATOM 0 H LEU A 2 -11.443 12.599 -6.953 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.477 14.164 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.357 13.662 -7.186 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.203 14.719 -7.975 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.401 12.217 -8.840 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.432 11.089 -9.640 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.347 11.136 -7.863 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.429 12.250 -8.732 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.373 12.884 -10.995 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.301 14.162 -10.177 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.523 14.229 -10.199 1.00 0.00 H new ATOM 30 N SER A 3 -12.525 11.614 -5.127 1.00 0.00 N ATOM 31 CA SER A 3 -12.587 10.346 -4.421 1.00 0.00 C ATOM 32 C SER A 3 -11.307 10.137 -3.608 1.00 0.00 C ATOM 33 O SER A 3 -11.355 9.626 -2.490 1.00 0.00 O ATOM 34 CB SER A 3 -12.794 9.183 -5.394 1.00 0.00 C ATOM 35 OG SER A 3 -11.640 8.944 -6.194 1.00 0.00 O ATOM 0 H SER A 3 -11.648 12.122 -5.015 1.00 0.00 H new ATOM 0 HA SER A 3 -13.440 10.373 -3.743 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.040 8.281 -4.834 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.645 9.398 -6.040 1.00 0.00 H new ATOM 0 HG SER A 3 -11.812 8.193 -6.800 1.00 0.00 H new HETATM 40 N DPN A 4 -10.195 10.542 -4.203 1.00 0.00 N HETATM 41 CA DPN A 4 -8.904 10.404 -3.548 1.00 0.00 C HETATM 42 C DPN A 4 -8.905 11.100 -2.185 1.00 0.00 C HETATM 43 O DPN A 4 -8.091 10.780 -1.320 1.00 0.00 O HETATM 44 CB DPN A 4 -8.664 8.908 -3.343 1.00 0.00 C HETATM 45 CG DPN A 4 -8.577 8.107 -4.643 1.00 0.00 C HETATM 46 CD1 DPN A 4 -9.598 7.286 -5.006 1.00 0.00 C HETATM 47 CD2 DPN A 4 -7.477 8.217 -5.438 1.00 0.00 C HETATM 48 CE1 DPN A 4 -9.518 6.543 -6.214 1.00 0.00 C HETATM 49 CE2 DPN A 4 -7.397 7.475 -6.646 1.00 0.00 C HETATM 50 CZ DPN A 4 -8.419 6.654 -7.008 1.00 0.00 C HETATM 0 HZ DPN A 4 -8.357 6.084 -7.935 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -6.517 7.563 -7.283 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -10.337 5.884 -6.505 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.658 8.875 -5.147 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -10.479 7.198 -4.370 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -7.739 8.773 -2.782 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -9.470 8.502 -2.731 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.125 10.860 -4.159 1.00 0.00 H new ATOM 60 N HIS A 5 -9.828 12.040 -2.036 1.00 0.00 N ATOM 61 CA HIS A 5 -9.943 12.783 -0.793 1.00 0.00 C ATOM 62 C HIS A 5 -10.441 11.854 0.316 1.00 0.00 C ATOM 63 O HIS A 5 -10.414 12.216 1.491 1.00 0.00 O ATOM 64 CB HIS A 5 -10.833 14.014 -0.978 1.00 0.00 C ATOM 65 CG HIS A 5 -10.374 14.946 -2.073 1.00 0.00 C ATOM 66 ND1 HIS A 5 -10.966 16.174 -2.311 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.372 14.817 -2.991 1.00 0.00 C ATOM 68 CE1 HIS A 5 -10.341 16.750 -3.328 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.354 15.906 -3.749 1.00 0.00 N ATOM 0 H HIS A 5 -10.502 12.303 -2.755 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.963 13.155 -0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.849 13.685 -1.197 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.872 14.565 -0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.706 13.972 -3.085 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.572 17.717 -3.750 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.709 16.083 -4.519 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.881 10.675 -0.096 1.00 0.00 N HETATM 78 CA 2ML A 6 -11.383 9.691 0.848 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.170 8.600 0.118 1.00 0.00 C HETATM 80 CB2 2ML A 6 -12.366 10.412 1.787 1.00 0.00 C HETATM 81 CG 2ML A 6 -13.475 9.045 -0.545 1.00 0.00 C HETATM 82 CD1 2ML A 6 -13.833 8.132 -1.719 1.00 0.00 C HETATM 83 CD2 2ML A 6 -14.609 9.133 0.478 1.00 0.00 C HETATM 84 C 2ML A 6 -10.220 9.154 1.685 1.00 0.00 C HETATM 85 O 2ML A 6 -10.434 8.517 2.715 1.00 0.00 O HETATM 0 HD23 2ML A 6 -14.765 8.155 0.933 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -14.347 9.855 1.251 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -15.525 9.451 -0.020 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.036 8.164 -2.461 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -13.954 7.110 -1.361 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -14.765 8.471 -2.172 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -11.846 11.213 2.312 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -13.185 10.832 1.203 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -12.764 9.702 2.512 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.527 8.166 -0.647 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.399 7.807 0.830 1.00 0.00 H new HETATM 0 HG 2ML A 6 -13.327 10.047 -0.949 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.076 10.572 -1.092 1.00 0.00 H new ATOM 99 N LEU A 7 -9.014 9.431 1.211 1.00 0.00 N ATOM 100 CA LEU A 7 -7.817 8.984 1.903 1.00 0.00 C ATOM 101 C LEU A 7 -6.588 9.615 1.248 1.00 0.00 C ATOM 102 O LEU A 7 -5.532 8.990 1.167 1.00 0.00 O ATOM 103 CB LEU A 7 -7.768 7.455 1.955 1.00 0.00 C ATOM 104 CG LEU A 7 -7.815 6.736 0.606 1.00 0.00 C ATOM 105 CD1 LEU A 7 -6.978 5.457 0.637 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.259 6.466 0.177 1.00 0.00 C ATOM 0 H LEU A 7 -8.840 9.959 0.356 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.831 9.316 2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.855 7.158 2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.604 7.105 2.560 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.374 7.391 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.029 4.965 -0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.941 5.706 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.366 4.787 1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.263 5.954 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.749 5.840 0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.795 7.411 0.087 1.00 0.00 H new ATOM 117 N ARG A 8 -6.765 10.849 0.797 1.00 0.00 N ATOM 118 CA ARG A 8 -5.684 11.573 0.152 1.00 0.00 C ATOM 119 C ARG A 8 -4.566 11.864 1.157 1.00 0.00 C ATOM 120 O ARG A 8 -3.387 11.810 0.812 1.00 0.00 O ATOM 121 CB ARG A 8 -6.181 12.892 -0.443 1.00 0.00 C ATOM 122 CG ARG A 8 -6.746 13.806 0.645 1.00 0.00 C ATOM 123 CD ARG A 8 -5.674 14.770 1.162 1.00 0.00 C ATOM 124 NE ARG A 8 -5.578 15.945 0.267 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.490 16.721 0.161 1.00 0.00 C ATOM 126 NH1 ARG A 8 -3.401 16.452 0.895 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.492 17.767 -0.677 1.00 0.00 N ATOM 0 H ARG A 8 -7.642 11.365 0.866 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.300 10.947 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.361 13.395 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.949 12.692 -1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.589 14.372 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.127 13.204 1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.920 15.092 2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.711 14.262 1.214 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.390 16.179 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.400 15.657 1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.573 17.042 0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.321 17.973 -1.234 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.664 18.357 -0.758 1.00 0.00 H new ATOM 138 N LYS A 9 -4.978 12.168 2.379 1.00 0.00 N ATOM 139 CA LYS A 9 -4.026 12.467 3.436 1.00 0.00 C ATOM 140 C LYS A 9 -3.193 11.220 3.735 1.00 0.00 C ATOM 141 O LYS A 9 -1.965 11.282 3.762 1.00 0.00 O ATOM 142 CB LYS A 9 -4.747 13.033 4.661 1.00 0.00 C ATOM 143 CG LYS A 9 -4.030 14.276 5.193 1.00 0.00 C ATOM 144 CD LYS A 9 -4.145 15.440 4.206 1.00 0.00 C ATOM 145 CE LYS A 9 -2.952 16.390 4.337 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.380 17.682 4.915 1.00 0.00 N ATOM 0 H LYS A 9 -5.957 12.214 2.661 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.332 13.244 3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.774 13.286 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.795 12.274 5.442 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.459 14.565 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.979 14.047 5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.197 15.054 3.188 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.071 15.986 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.187 15.938 4.968 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.501 16.554 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.559 18.315 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.094 18.119 4.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.789 17.522 5.858 1.00 0.00 H new HETATM 156 N NLE A 10 -3.895 10.116 3.953 1.00 0.00 N HETATM 157 CA NLE A 10 -3.234 8.857 4.249 1.00 0.00 C HETATM 158 C NLE A 10 -1.995 8.668 3.373 1.00 0.00 C HETATM 159 O NLE A 10 -0.913 8.375 3.878 1.00 0.00 O HETATM 160 CB NLE A 10 -4.213 7.692 4.020 1.00 0.00 C HETATM 161 CG NLE A 10 -5.355 7.775 5.048 1.00 0.00 C HETATM 162 CD NLE A 10 -4.763 7.789 6.469 1.00 0.00 C HETATM 163 CE NLE A 10 -5.624 6.905 7.389 1.00 0.00 C HETATM 0 HN2 NLE A 10 -4.739 10.380 4.461 1.00 0.00 H new HETATM 0 HG3 NLE A 10 -5.946 8.675 4.879 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -6.027 6.925 4.931 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -6.643 7.291 7.415 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -5.633 5.884 7.008 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.207 6.913 8.396 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.736 7.423 6.451 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -4.731 8.809 6.852 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -4.616 7.735 3.008 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -3.691 6.740 4.116 1.00 0.00 H new HETATM 0 HA NLE A 10 -2.917 8.873 5.292 1.00 0.00 H new ATOM 175 N ILE A 11 -2.194 8.845 2.075 1.00 0.00 N ATOM 176 CA ILE A 11 -1.105 8.698 1.124 1.00 0.00 C ATOM 177 C ILE A 11 -0.116 9.852 1.306 1.00 0.00 C ATOM 178 O ILE A 11 0.494 9.990 2.364 1.00 0.00 O ATOM 179 CB ILE A 11 -1.651 8.573 -0.300 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.729 7.491 -0.381 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.519 8.332 -1.302 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.956 7.995 -1.144 1.00 0.00 C ATOM 0 H ILE A 11 -3.093 9.089 1.660 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.556 7.775 1.312 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.123 9.518 -0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.326 6.608 -0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.021 7.188 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.934 8.247 -2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.181 9.167 -1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.003 7.410 -1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.707 7.206 -1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.371 8.864 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.665 8.275 -2.157 1.00 0.00 H new ATOM 193 N GLU A 12 0.012 10.649 0.255 1.00 0.00 N ATOM 194 CA GLU A 12 0.916 11.786 0.285 1.00 0.00 C ATOM 195 C GLU A 12 2.073 11.519 1.250 1.00 0.00 C ATOM 196 O GLU A 12 3.070 10.904 0.875 1.00 0.00 O ATOM 197 CB GLU A 12 0.172 13.068 0.661 1.00 0.00 C ATOM 198 CG GLU A 12 -0.739 13.529 -0.478 1.00 0.00 C ATOM 199 CD GLU A 12 -0.659 15.046 -0.665 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.480 15.561 -0.643 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.739 15.655 -0.826 1.00 0.00 O ATOM 0 H GLU A 12 -0.495 10.530 -0.622 1.00 0.00 H new ATOM 0 HA GLU A 12 1.328 11.925 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.421 12.898 1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.890 13.853 0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.452 13.029 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.768 13.239 -0.265 1.00 0.00 H new ATOM 206 N ILE A 13 1.901 11.995 2.475 1.00 0.00 N ATOM 207 CA ILE A 13 2.918 11.815 3.496 1.00 0.00 C ATOM 208 C ILE A 13 3.528 10.418 3.364 1.00 0.00 C ATOM 209 O ILE A 13 4.714 10.280 3.071 1.00 0.00 O ATOM 210 CB ILE A 13 2.341 12.105 4.884 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.133 13.607 5.089 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.216 11.492 5.980 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.408 14.270 5.615 1.00 0.00 C ATOM 0 H ILE A 13 1.073 12.505 2.783 1.00 0.00 H new ATOM 0 HA ILE A 13 3.728 12.531 3.356 1.00 0.00 H new ATOM 0 HB ILE A 13 1.361 11.633 4.952 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.841 14.069 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.316 13.772 5.792 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.784 11.712 6.956 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.269 10.412 5.842 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.219 11.914 5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.233 15.337 5.752 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.684 13.822 6.570 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.216 14.124 4.899 1.00 0.00 H new ATOM 224 N GLU A 14 2.688 9.417 3.585 1.00 0.00 N ATOM 225 CA GLU A 14 3.128 8.036 3.494 1.00 0.00 C ATOM 226 C GLU A 14 4.009 7.840 2.259 1.00 0.00 C ATOM 227 O GLU A 14 5.087 7.253 2.345 1.00 0.00 O ATOM 228 CB GLU A 14 1.935 7.079 3.474 1.00 0.00 C ATOM 229 CG GLU A 14 1.470 6.753 4.894 1.00 0.00 C ATOM 230 CD GLU A 14 0.854 5.354 4.962 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.112 5.015 4.015 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.140 4.656 5.958 1.00 0.00 O ATOM 0 H GLU A 14 1.704 9.536 3.827 1.00 0.00 H new ATOM 0 HA GLU A 14 3.720 7.806 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.115 7.526 2.913 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.210 6.159 2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.314 6.816 5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.738 7.493 5.220 1.00 0.00 H new ATOM 237 N LYS A 15 3.518 8.344 1.135 1.00 0.00 N ATOM 238 CA LYS A 15 4.247 8.232 -0.117 1.00 0.00 C ATOM 239 C LYS A 15 5.560 9.010 -0.008 1.00 0.00 C ATOM 240 O LYS A 15 6.633 8.459 -0.248 1.00 0.00 O ATOM 241 CB LYS A 15 3.367 8.671 -1.290 1.00 0.00 C ATOM 242 CG LYS A 15 3.031 7.485 -2.195 1.00 0.00 C ATOM 243 CD LYS A 15 2.548 6.287 -1.374 1.00 0.00 C ATOM 244 CE LYS A 15 1.563 5.435 -2.176 1.00 0.00 C ATOM 245 NZ LYS A 15 0.531 4.859 -1.284 1.00 0.00 N ATOM 0 H LYS A 15 2.624 8.831 1.066 1.00 0.00 H new ATOM 0 HA LYS A 15 4.507 7.192 -0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.447 9.117 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.881 9.440 -1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.260 7.775 -2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.911 7.203 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.401 5.678 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.070 6.637 -0.459 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.088 6.044 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.098 4.635 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.440 3.840 -1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.808 5.006 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.381 5.326 -1.462 1.00 0.00 H new ATOM 255 N GLN A 16 5.432 10.279 0.352 1.00 0.00 N ATOM 256 CA GLN A 16 6.595 11.137 0.495 1.00 0.00 C ATOM 257 C GLN A 16 7.692 10.419 1.284 1.00 0.00 C ATOM 258 O GLN A 16 8.779 10.176 0.762 1.00 0.00 O ATOM 259 CB GLN A 16 6.220 12.463 1.161 1.00 0.00 C ATOM 260 CG GLN A 16 7.443 13.372 1.302 1.00 0.00 C ATOM 261 CD GLN A 16 7.630 13.819 2.753 1.00 0.00 C ATOM 262 OE1 GLN A 16 7.763 14.993 3.055 1.00 0.00 O ATOM 263 NE2 GLN A 16 7.632 12.819 3.631 1.00 0.00 N ATOM 0 H GLN A 16 4.540 10.733 0.549 1.00 0.00 H new ATOM 0 HA GLN A 16 6.979 11.363 -0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.454 12.967 0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.790 12.271 2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.334 12.844 0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.327 14.246 0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.516 11.858 3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.750 13.014 4.625 1.00 0.00 H new ATOM 270 N GLU A 17 7.369 10.100 2.529 1.00 0.00 N ATOM 271 CA GLU A 17 8.313 9.413 3.394 1.00 0.00 C ATOM 272 C GLU A 17 8.658 8.038 2.819 1.00 0.00 C ATOM 273 O GLU A 17 9.831 7.711 2.643 1.00 0.00 O ATOM 274 CB GLU A 17 7.763 9.291 4.816 1.00 0.00 C ATOM 275 CG GLU A 17 8.722 9.916 5.831 1.00 0.00 C ATOM 276 CD GLU A 17 7.963 10.440 7.053 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.629 9.599 7.916 1.00 0.00 O ATOM 278 OE2 GLU A 17 7.735 11.668 7.096 1.00 0.00 O ATOM 0 H GLU A 17 6.467 10.305 2.959 1.00 0.00 H new ATOM 0 HA GLU A 17 9.228 10.003 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.792 9.783 4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.604 8.240 5.059 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.458 9.176 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.272 10.732 5.362 1.00 0.00 H new ATOM 283 N LYS A 18 7.615 7.269 2.542 1.00 0.00 N ATOM 284 CA LYS A 18 7.794 5.937 1.991 1.00 0.00 C ATOM 285 C LYS A 18 8.220 6.049 0.525 1.00 0.00 C ATOM 286 O LYS A 18 8.822 7.044 0.124 1.00 0.00 O ATOM 287 CB LYS A 18 6.532 5.097 2.201 1.00 0.00 C ATOM 288 CG LYS A 18 6.876 3.609 2.306 1.00 0.00 C ATOM 289 CD LYS A 18 6.758 3.120 3.750 1.00 0.00 C ATOM 290 CE LYS A 18 8.091 3.261 4.488 1.00 0.00 C ATOM 291 NZ LYS A 18 8.895 2.026 4.348 1.00 0.00 N ATOM 0 H LYS A 18 6.644 7.543 2.689 1.00 0.00 H new ATOM 0 HA LYS A 18 8.591 5.411 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.022 5.421 3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.842 5.257 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.208 3.032 1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.890 3.440 1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.989 3.691 4.269 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.442 2.077 3.760 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.646 4.110 4.089 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.909 3.466 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.723 2.078 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.315 1.203 4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.213 1.929 3.363 1.00 0.00 H new ATOM 301 N GLU A 19 7.891 5.014 -0.234 1.00 0.00 N ATOM 302 CA GLU A 19 8.232 4.984 -1.646 1.00 0.00 C ATOM 303 C GLU A 19 9.752 4.962 -1.825 1.00 0.00 C ATOM 304 O GLU A 19 10.326 3.925 -2.151 1.00 0.00 O ATOM 305 CB GLU A 19 7.610 6.170 -2.386 1.00 0.00 C ATOM 306 CG GLU A 19 6.150 5.889 -2.744 1.00 0.00 C ATOM 307 CD GLU A 19 5.787 6.506 -4.097 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.116 7.698 -4.283 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.189 5.772 -4.912 1.00 0.00 O ATOM 0 H GLU A 19 7.392 4.190 0.102 1.00 0.00 H new ATOM 0 HA GLU A 19 7.821 4.072 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.670 7.063 -1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.178 6.375 -3.294 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.980 4.813 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.498 6.293 -1.970 1.00 0.00 H new ATOM 314 N LYS A 20 10.358 6.119 -1.603 1.00 0.00 N ATOM 315 CA LYS A 20 11.799 6.245 -1.736 1.00 0.00 C ATOM 316 C LYS A 20 12.472 5.001 -1.154 1.00 0.00 C ATOM 317 O LYS A 20 13.177 4.283 -1.862 1.00 0.00 O ATOM 318 CB LYS A 20 12.282 7.555 -1.108 1.00 0.00 C ATOM 319 CG LYS A 20 11.573 8.757 -1.734 1.00 0.00 C ATOM 320 CD LYS A 20 12.582 9.738 -2.336 1.00 0.00 C ATOM 321 CE LYS A 20 13.056 9.261 -3.711 1.00 0.00 C ATOM 322 NZ LYS A 20 13.409 10.417 -4.565 1.00 0.00 N ATOM 0 H LYS A 20 9.878 6.977 -1.332 1.00 0.00 H new ATOM 0 HA LYS A 20 12.081 6.298 -2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.097 7.538 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.359 7.652 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.886 8.416 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.974 9.264 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.127 10.724 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.437 9.842 -1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.921 8.607 -3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.272 8.673 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.729 10.077 -5.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.575 11.026 -4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.172 10.961 -4.114 1.00 0.00 H new ATOM 332 N GLN A 21 12.231 4.782 0.130 1.00 0.00 N ATOM 333 CA GLN A 21 12.804 3.635 0.815 1.00 0.00 C ATOM 334 C GLN A 21 12.331 2.335 0.162 1.00 0.00 C ATOM 335 O GLN A 21 13.131 1.439 -0.096 1.00 0.00 O ATOM 336 CB GLN A 21 12.458 3.658 2.305 1.00 0.00 C ATOM 337 CG GLN A 21 13.373 4.622 3.065 1.00 0.00 C ATOM 338 CD GLN A 21 13.077 6.074 2.685 1.00 0.00 C ATOM 339 OE1 GLN A 21 13.756 6.682 1.873 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.027 6.594 3.313 1.00 0.00 N ATOM 0 H GLN A 21 11.646 5.379 0.715 1.00 0.00 H new ATOM 0 HA GLN A 21 13.889 3.688 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.418 3.958 2.436 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.555 2.655 2.720 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.237 4.488 4.138 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.415 4.390 2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.502 6.030 3.981 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.747 7.557 3.127 1.00 0.00 H new ATOM 347 N GLN A 22 11.030 2.275 -0.087 1.00 0.00 N ATOM 348 CA GLN A 22 10.441 1.100 -0.705 1.00 0.00 C ATOM 349 C GLN A 22 11.185 0.750 -1.996 1.00 0.00 C ATOM 350 O GLN A 22 12.187 1.379 -2.330 1.00 0.00 O ATOM 351 CB GLN A 22 8.949 1.311 -0.971 1.00 0.00 C ATOM 352 CG GLN A 22 8.160 1.362 0.338 1.00 0.00 C ATOM 353 CD GLN A 22 7.656 -0.029 0.729 1.00 0.00 C ATOM 354 OE1 GLN A 22 7.039 -0.736 -0.051 1.00 0.00 O ATOM 355 NE2 GLN A 22 7.952 -0.380 1.977 1.00 0.00 N ATOM 0 H GLN A 22 10.369 3.021 0.128 1.00 0.00 H new ATOM 0 HA GLN A 22 10.538 0.262 -0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.802 2.239 -1.524 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.570 0.503 -1.597 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.791 1.760 1.132 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.315 2.042 0.231 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.472 0.260 2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.659 -1.290 2.334 1.00 0.00 H new ATOM 362 N ALA A 23 10.665 -0.255 -2.686 1.00 0.00 N ATOM 363 CA ALA A 23 11.267 -0.697 -3.932 1.00 0.00 C ATOM 364 C ALA A 23 12.590 -1.405 -3.632 1.00 0.00 C ATOM 365 O ALA A 23 12.745 -2.590 -3.927 1.00 0.00 O ATOM 366 CB ALA A 23 11.446 0.501 -4.867 1.00 0.00 C ATOM 0 H ALA A 23 9.834 -0.775 -2.406 1.00 0.00 H new ATOM 0 HA ALA A 23 10.618 -1.411 -4.439 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.898 0.169 -5.802 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.474 0.950 -5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.094 1.239 -4.393 1.00 0.00 H new ATOM 372 N GLU A 24 13.509 -0.650 -3.049 1.00 0.00 N ATOM 373 CA GLU A 24 14.813 -1.191 -2.706 1.00 0.00 C ATOM 374 C GLU A 24 14.731 -1.988 -1.403 1.00 0.00 C ATOM 375 O GLU A 24 15.573 -2.846 -1.141 1.00 0.00 O ATOM 376 CB GLU A 24 15.858 -0.077 -2.602 1.00 0.00 C ATOM 377 CG GLU A 24 17.233 -0.647 -2.249 1.00 0.00 C ATOM 378 CD GLU A 24 17.839 -1.395 -3.438 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.866 -0.963 -3.984 1.00 0.00 O ATOM 0 H GLU A 24 13.377 0.332 -2.805 1.00 0.00 H new ATOM 0 HA GLU A 24 15.126 -1.866 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.916 0.462 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.553 0.643 -1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.899 0.161 -1.946 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.143 -1.322 -1.398 1.00 0.00 H new ATOM 386 N ASN A 25 13.709 -1.678 -0.619 1.00 0.00 N ATOM 387 CA ASN A 25 13.505 -2.354 0.650 1.00 0.00 C ATOM 388 C ASN A 25 12.367 -3.366 0.507 1.00 0.00 C ATOM 389 O ASN A 25 11.705 -3.705 1.487 1.00 0.00 O ATOM 390 CB ASN A 25 13.119 -1.361 1.748 1.00 0.00 C ATOM 391 CG ASN A 25 14.320 -1.033 2.638 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.646 -1.746 3.573 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.959 0.082 2.295 1.00 0.00 N ATOM 0 H ASN A 25 13.012 -0.966 -0.839 1.00 0.00 H new ATOM 0 HA ASN A 25 14.438 -2.848 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.735 -0.446 1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.315 -1.779 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.775 0.386 2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.633 0.633 1.501 1.00 0.00 H new ATOM 399 N ASN A 26 12.173 -3.820 -0.723 1.00 0.00 N ATOM 400 CA ASN A 26 11.126 -4.787 -1.006 1.00 0.00 C ATOM 401 C ASN A 26 11.757 -6.072 -1.546 1.00 0.00 C ATOM 402 O ASN A 26 11.414 -7.168 -1.106 1.00 0.00 O ATOM 403 CB ASN A 26 10.158 -4.256 -2.065 1.00 0.00 C ATOM 404 CG ASN A 26 8.829 -3.836 -1.433 1.00 0.00 C ATOM 405 OD1 ASN A 26 7.779 -4.390 -1.708 1.00 0.00 O ATOM 406 ND2 ASN A 26 8.936 -2.827 -0.572 1.00 0.00 N ATOM 0 H ASN A 26 12.723 -3.536 -1.534 1.00 0.00 H new ATOM 0 HA ASN A 26 10.582 -4.975 -0.081 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.606 -3.405 -2.578 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.980 -5.024 -2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.106 -2.472 -0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.848 -2.408 -0.388 1.00 0.00 H new ATOM 412 N LYS A 27 12.668 -5.895 -2.491 1.00 0.00 N ATOM 413 CA LYS A 27 13.351 -7.027 -3.094 1.00 0.00 C ATOM 414 C LYS A 27 14.134 -7.779 -2.017 1.00 0.00 C ATOM 415 O LYS A 27 14.347 -8.986 -2.127 1.00 0.00 O ATOM 416 CB LYS A 27 14.212 -6.568 -4.273 1.00 0.00 C ATOM 417 CG LYS A 27 15.464 -5.835 -3.784 1.00 0.00 C ATOM 418 CD LYS A 27 15.272 -4.318 -3.850 1.00 0.00 C ATOM 419 CE LYS A 27 16.603 -3.609 -4.105 1.00 0.00 C ATOM 420 NZ LYS A 27 17.023 -2.848 -2.907 1.00 0.00 N ATOM 0 H LYS A 27 12.949 -4.984 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 27 12.629 -7.729 -3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.502 -7.430 -4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.630 -5.911 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.687 -6.133 -2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.320 -6.124 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.566 -4.071 -4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.839 -3.961 -2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.368 -4.341 -4.365 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.505 -2.935 -4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.033 -3.016 -2.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.864 -1.833 -3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.467 -3.160 -2.085 1.00 0.00 H new ATOM 432 N LEU A 28 14.541 -7.035 -0.998 1.00 0.00 N ATOM 433 CA LEU A 28 15.295 -7.616 0.098 1.00 0.00 C ATOM 434 C LEU A 28 14.356 -8.447 0.975 1.00 0.00 C ATOM 435 O LEU A 28 14.758 -9.470 1.526 1.00 0.00 O ATOM 436 CB LEU A 28 16.050 -6.529 0.865 1.00 0.00 C ATOM 437 CG LEU A 28 15.192 -5.590 1.717 1.00 0.00 C ATOM 438 CD1 LEU A 28 14.690 -6.298 2.976 1.00 0.00 C ATOM 439 CD2 LEU A 28 15.950 -4.302 2.045 1.00 0.00 C ATOM 0 H LEU A 28 14.362 -6.035 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 28 16.059 -8.294 -0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.780 -7.011 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.609 -5.928 0.148 1.00 0.00 H new ATOM 0 HG LEU A 28 14.314 -5.307 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.083 -5.609 3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.087 -7.161 2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.541 -6.630 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.318 -3.652 2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.857 -4.545 2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.215 -3.790 1.120 1.00 0.00 H new ATOM 450 N LEU A 29 13.121 -7.976 1.075 1.00 0.00 N ATOM 451 CA LEU A 29 12.121 -8.663 1.875 1.00 0.00 C ATOM 452 C LEU A 29 11.483 -9.776 1.041 1.00 0.00 C ATOM 453 O LEU A 29 11.104 -10.817 1.575 1.00 0.00 O ATOM 454 CB LEU A 29 11.111 -7.664 2.442 1.00 0.00 C ATOM 455 CG LEU A 29 9.759 -7.599 1.728 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.870 -8.779 2.127 1.00 0.00 C ATOM 457 CD2 LEU A 29 9.072 -6.254 1.977 1.00 0.00 C ATOM 0 H LEU A 29 12.791 -7.127 0.615 1.00 0.00 H new ATOM 0 HA LEU A 29 12.585 -9.138 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 29 10.935 -7.910 3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.560 -6.671 2.419 1.00 0.00 H new ATOM 0 HG LEU A 29 9.935 -7.678 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.916 -8.708 1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.363 -9.713 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.698 -8.757 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.113 -6.234 1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.909 -6.121 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.704 -5.448 1.603 1.00 0.00 H new ATOM 468 N LEU A 30 11.385 -9.518 -0.255 1.00 0.00 N ATOM 469 CA LEU A 30 10.800 -10.485 -1.168 1.00 0.00 C ATOM 470 C LEU A 30 11.806 -11.608 -1.428 1.00 0.00 C ATOM 471 O LEU A 30 11.441 -12.670 -1.933 1.00 0.00 O ATOM 472 CB LEU A 30 10.310 -9.792 -2.440 1.00 0.00 C ATOM 473 CG LEU A 30 8.793 -9.653 -2.587 1.00 0.00 C ATOM 474 CD1 LEU A 30 8.382 -8.182 -2.659 1.00 0.00 C ATOM 475 CD2 LEU A 30 8.282 -10.451 -3.789 1.00 0.00 C ATOM 0 H LEU A 30 11.701 -8.653 -0.694 1.00 0.00 H new ATOM 0 HA LEU A 30 9.917 -10.944 -0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.752 -8.796 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.689 -10.344 -3.300 1.00 0.00 H new ATOM 0 HG LEU A 30 8.324 -10.075 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.299 -8.111 -2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.693 -7.672 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.861 -7.712 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.201 -10.335 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.756 -10.082 -4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.524 -11.505 -3.655 1.00 0.00 H new ATOM 486 N ASP A 31 13.053 -11.337 -1.073 1.00 0.00 N ATOM 487 CA ASP A 31 14.115 -12.312 -1.260 1.00 0.00 C ATOM 488 C ASP A 31 13.794 -13.571 -0.454 1.00 0.00 C ATOM 489 O ASP A 31 13.632 -14.650 -1.021 1.00 0.00 O ATOM 490 CB ASP A 31 15.457 -11.765 -0.771 1.00 0.00 C ATOM 491 CG ASP A 31 16.689 -12.465 -1.348 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.751 -12.571 -2.591 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.542 -12.877 -0.531 1.00 0.00 O ATOM 0 H ASP A 31 13.353 -10.455 -0.656 1.00 0.00 H new ATOM 0 HA ASP A 31 14.184 -12.536 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.512 -10.705 -1.017 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.490 -11.842 0.316 1.00 0.00 H new HETATM 497 N 2ML A 32 13.711 -13.391 0.856 1.00 0.00 N HETATM 498 CA 2ML A 32 13.412 -14.500 1.746 1.00 0.00 C HETATM 499 CB1 2ML A 32 13.444 -14.040 3.205 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.530 -15.543 1.574 1.00 0.00 C HETATM 501 CG 2ML A 32 12.471 -12.918 3.576 1.00 0.00 C HETATM 502 CD1 2ML A 32 11.181 -13.485 4.172 1.00 0.00 C HETATM 503 CD2 2ML A 32 13.136 -11.902 4.507 1.00 0.00 C HETATM 504 C 2ML A 32 12.085 -15.139 1.331 1.00 0.00 C HETATM 505 O 2ML A 32 12.000 -16.356 1.179 1.00 0.00 O HETATM 0 HD23 2ML A 32 13.458 -12.402 5.421 1.00 0.00 H new HETATM 0 HD22 2ML A 32 14.001 -11.464 4.009 1.00 0.00 H new HETATM 0 HD21 2ML A 32 12.424 -11.115 4.755 1.00 0.00 H new HETATM 0 HD13 2ML A 32 10.700 -14.138 3.444 1.00 0.00 H new HETATM 0 HD12 2ML A 32 11.415 -14.055 5.071 1.00 0.00 H new HETATM 0 HD11 2ML A 32 10.507 -12.667 4.427 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.556 -15.882 0.538 1.00 0.00 H new HETATM 0 HB22 2ML A 32 15.489 -15.094 1.833 1.00 0.00 H new HETATM 0 HB21 2ML A 32 14.339 -16.393 2.229 1.00 0.00 H new HETATM 0 HB12 2ML A 32 13.235 -14.900 3.841 1.00 0.00 H new HETATM 0 HB11 2ML A 32 14.456 -13.709 3.439 1.00 0.00 H new HETATM 0 HG 2ML A 32 12.197 -12.388 2.664 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.904 -12.466 1.241 1.00 0.00 H new ATOM 519 N ILE A 33 11.083 -14.288 1.160 1.00 0.00 N ATOM 520 CA ILE A 33 9.765 -14.755 0.767 1.00 0.00 C ATOM 521 C ILE A 33 9.872 -15.512 -0.560 1.00 0.00 C ATOM 522 O ILE A 33 9.750 -16.736 -0.592 1.00 0.00 O ATOM 523 CB ILE A 33 8.773 -13.591 0.731 1.00 0.00 C ATOM 524 CG1 ILE A 33 8.273 -13.253 2.137 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.621 -13.881 -0.233 1.00 0.00 C ATOM 526 CD1 ILE A 33 8.567 -11.793 2.487 1.00 0.00 C ATOM 0 H ILE A 33 11.158 -13.279 1.287 1.00 0.00 H new ATOM 0 HA ILE A 33 9.373 -15.455 1.505 1.00 0.00 H new ATOM 0 HB ILE A 33 9.294 -12.711 0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.200 -13.437 2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.752 -13.909 2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.931 -13.037 -0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.017 -14.034 -1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.094 -14.779 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.201 -11.579 3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 33 9.642 -11.619 2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.067 -11.140 1.772 1.00 0.00 H new HETATM 537 N NH2 A 34 10.098 -14.753 -1.621 1.00 0.00 N TER 540 NH2 A 34