USER MOD reduce.3.24.130724 H: found=0, std=0, add=759, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 747 hydrogens (32 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 18 HIS HE2 : A 18 HIS NE2 : A 101 HECFE :(H bumps) USER MOD NoAdj-H: A 101 HEC HAC : A 101 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 101 HEC HAB : A 101 HEC CAB : A 14 CYS SG :(H bumps) USER MOD Set 1.1: A 95 TYR OH : rot -65:sc= 0.861 USER MOD Set 1.2: A 99 GLN : amide:sc= 1.03 K(o=1.9,f=-2.9!) USER MOD Set 2.1: A 50 MET CE :methyl -166:sc= 0 (180deg=-0.0184) USER MOD Set 2.2: A 76 THR OG1 : rot 180:sc= 0.71 USER MOD Set 2.3: A 101 HEC O2D : rot -6:sc= 0.772 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0.784 (180deg=0.582) USER MOD Single : A 23 ASN : amide:sc= 0.702 K(o=0.7,f=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 31 ASN : amide:sc= 0.0553 K(o=0.055,f=-0.61) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0.0274 K(o=0.027,f=-1.1) USER MOD Single : A 46 TYR OH : rot -19:sc= 1.45 USER MOD Single : A 47 SER OG : rot -163:sc= 1.06 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.0142 X(o=-0.014,f=-0.35) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0.868 K(o=0.87,f=-6!) USER MOD Single : A 67 THR OG1 : rot 95:sc= 1.12 USER MOD Single : A 68 ASN : amide:sc= 0.415 K(o=0.42,f=-3.1!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 155:sc= 0.793 (180deg=0.416) USER MOD Single : A 78 MET CE :methyl -171:sc= -0.138 (180deg=-0.272) USER MOD Single : A 85 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0108) USER MOD Single : A 91 ASN : amide:sc= 1.09 K(o=1.1,f=-5.1!) USER MOD Single : A 100 GLN : amide:sc= 0.255 K(o=0.26,f=-0.92) USER MOD Single : A 101 HEC O2A : rot -112:sc= 0.806 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.359 0.738 -0.596 1.00 0.00 N ATOM 2 CA MET A 1 1.413 1.312 0.284 1.00 0.00 C ATOM 3 C MET A 1 2.856 1.178 -0.286 1.00 0.00 C ATOM 4 O MET A 1 3.525 2.201 -0.437 1.00 0.00 O ATOM 5 CB MET A 1 1.266 0.786 1.740 1.00 0.00 C ATOM 6 CG MET A 1 0.120 1.424 2.550 1.00 0.00 C ATOM 7 SD MET A 1 0.475 3.170 2.840 1.00 0.00 S ATOM 8 CE MET A 1 -1.083 3.692 3.573 1.00 0.00 C ATOM 0 H1 MET A 1 -0.572 0.865 -0.150 1.00 0.00 H new ATOM 0 H2 MET A 1 0.372 1.224 -1.515 1.00 0.00 H new ATOM 0 H3 MET A 1 0.540 -0.276 -0.738 1.00 0.00 H new ATOM 0 HA MET A 1 1.248 2.389 0.312 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.111 -0.292 1.707 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.204 0.957 2.269 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.821 1.320 2.010 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.001 0.905 3.501 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.034 4.754 3.814 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.894 3.518 2.866 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.266 3.121 4.483 1.00 0.00 H new ATOM 19 N ALA A 2 3.347 -0.045 -0.559 1.00 0.00 N ATOM 20 CA ALA A 2 4.721 -0.276 -1.092 1.00 0.00 C ATOM 21 C ALA A 2 4.725 -0.902 -2.527 1.00 0.00 C ATOM 22 O ALA A 2 5.105 -2.060 -2.733 1.00 0.00 O ATOM 23 CB ALA A 2 5.454 -1.120 -0.028 1.00 0.00 C ATOM 0 H ALA A 2 2.813 -0.903 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 2 5.248 0.665 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.471 -1.323 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.484 -0.572 0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.925 -2.062 0.117 1.00 0.00 H new ATOM 29 N ASP A 3 4.321 -0.108 -3.533 1.00 0.00 N ATOM 30 CA ASP A 3 4.242 -0.540 -4.952 1.00 0.00 C ATOM 31 C ASP A 3 5.444 0.054 -5.779 1.00 0.00 C ATOM 32 O ASP A 3 5.487 1.279 -5.954 1.00 0.00 O ATOM 33 CB ASP A 3 2.853 -0.095 -5.485 1.00 0.00 C ATOM 34 CG ASP A 3 2.538 -0.572 -6.903 1.00 0.00 C ATOM 35 OD1 ASP A 3 2.958 -0.021 -7.916 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.755 -1.685 -6.916 1.00 0.00 O ATOM 0 H ASP A 3 4.036 0.861 -3.390 1.00 0.00 H new ATOM 0 HA ASP A 3 4.331 -1.622 -5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.082 -0.467 -4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.800 0.993 -5.461 1.00 0.00 H new ATOM 41 N PRO A 4 6.397 -0.742 -6.351 1.00 0.00 N ATOM 42 CA PRO A 4 7.525 -0.188 -7.155 1.00 0.00 C ATOM 43 C PRO A 4 7.204 0.442 -8.555 1.00 0.00 C ATOM 44 O PRO A 4 7.894 1.381 -8.959 1.00 0.00 O ATOM 45 CB PRO A 4 8.512 -1.371 -7.198 1.00 0.00 C ATOM 46 CG PRO A 4 7.682 -2.635 -6.976 1.00 0.00 C ATOM 47 CD PRO A 4 6.494 -2.198 -6.123 1.00 0.00 C ATOM 0 HA PRO A 4 7.917 0.715 -6.688 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.030 -1.410 -8.156 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.276 -1.268 -6.427 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.350 -3.058 -7.924 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.266 -3.404 -6.471 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.579 -2.709 -6.423 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.656 -2.426 -5.069 1.00 0.00 H new ATOM 55 N ALA A 5 6.158 -0.014 -9.273 1.00 0.00 N ATOM 56 CA ALA A 5 5.646 0.674 -10.496 1.00 0.00 C ATOM 57 C ALA A 5 5.070 2.117 -10.279 1.00 0.00 C ATOM 58 O ALA A 5 5.450 3.041 -11.006 1.00 0.00 O ATOM 59 CB ALA A 5 4.631 -0.279 -11.157 1.00 0.00 C ATOM 0 H ALA A 5 5.642 -0.860 -9.032 1.00 0.00 H new ATOM 0 HA ALA A 5 6.494 0.872 -11.152 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.230 0.185 -12.058 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.127 -1.213 -11.420 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.817 -0.483 -10.461 1.00 0.00 H new ATOM 65 N ALA A 6 4.223 2.336 -9.253 1.00 0.00 N ATOM 66 CA ALA A 6 3.952 3.696 -8.709 1.00 0.00 C ATOM 67 C ALA A 6 5.187 4.470 -8.125 1.00 0.00 C ATOM 68 O ALA A 6 5.289 5.682 -8.324 1.00 0.00 O ATOM 69 CB ALA A 6 2.831 3.542 -7.666 1.00 0.00 C ATOM 0 H ALA A 6 3.711 1.592 -8.779 1.00 0.00 H new ATOM 0 HA ALA A 6 3.659 4.331 -9.545 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.596 4.516 -7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.942 3.133 -8.145 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.160 2.868 -6.875 1.00 0.00 H new ATOM 75 N GLY A 7 6.144 3.790 -7.463 1.00 0.00 N ATOM 76 CA GLY A 7 7.462 4.382 -7.095 1.00 0.00 C ATOM 77 C GLY A 7 8.371 4.947 -8.213 1.00 0.00 C ATOM 78 O GLY A 7 9.028 5.962 -7.986 1.00 0.00 O ATOM 0 H GLY A 7 6.034 2.820 -7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.274 5.188 -6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.030 3.617 -6.565 1.00 0.00 H new ATOM 82 N GLU A 8 8.383 4.342 -9.414 1.00 0.00 N ATOM 83 CA GLU A 8 8.927 4.987 -10.648 1.00 0.00 C ATOM 84 C GLU A 8 8.219 6.320 -11.083 1.00 0.00 C ATOM 85 O GLU A 8 8.902 7.286 -11.436 1.00 0.00 O ATOM 86 CB GLU A 8 8.942 3.916 -11.772 1.00 0.00 C ATOM 87 CG GLU A 8 9.769 4.310 -13.023 1.00 0.00 C ATOM 88 CD GLU A 8 9.878 3.191 -14.056 1.00 0.00 C ATOM 89 OE1 GLU A 8 9.005 2.959 -14.888 1.00 0.00 O ATOM 90 OE2 GLU A 8 11.045 2.488 -13.946 1.00 0.00 O ATOM 0 H GLU A 8 8.022 3.401 -9.568 1.00 0.00 H new ATOM 0 HA GLU A 8 9.938 5.329 -10.428 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.341 2.987 -11.366 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.916 3.715 -12.079 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.313 5.183 -13.491 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.771 4.603 -12.709 1.00 0.00 H new ATOM 97 N LYS A 9 6.876 6.392 -11.011 1.00 0.00 N ATOM 98 CA LYS A 9 6.109 7.671 -11.132 1.00 0.00 C ATOM 99 C LYS A 9 6.464 8.746 -10.042 1.00 0.00 C ATOM 100 O LYS A 9 6.699 9.906 -10.390 1.00 0.00 O ATOM 101 CB LYS A 9 4.580 7.381 -11.159 1.00 0.00 C ATOM 102 CG LYS A 9 4.079 6.386 -12.235 1.00 0.00 C ATOM 103 CD LYS A 9 2.564 6.107 -12.133 1.00 0.00 C ATOM 104 CE LYS A 9 2.077 4.958 -13.033 1.00 0.00 C ATOM 105 NZ LYS A 9 2.456 3.638 -12.481 1.00 0.00 N ATOM 0 H LYS A 9 6.283 5.574 -10.868 1.00 0.00 H new ATOM 0 HA LYS A 9 6.414 8.117 -12.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.289 6.999 -10.181 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.057 8.327 -11.300 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.305 6.784 -13.224 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.624 5.447 -12.137 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.317 5.873 -11.097 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.020 7.015 -12.394 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.993 5.012 -13.139 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.501 5.071 -14.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.112 2.886 -13.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.491 3.579 -12.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.031 3.521 -11.539 1.00 0.00 H new ATOM 118 N VAL A 10 6.579 8.361 -8.750 1.00 0.00 N ATOM 119 CA VAL A 10 7.197 9.219 -7.683 1.00 0.00 C ATOM 120 C VAL A 10 8.695 9.613 -7.973 1.00 0.00 C ATOM 121 O VAL A 10 9.040 10.784 -7.794 1.00 0.00 O ATOM 122 CB VAL A 10 7.008 8.603 -6.248 1.00 0.00 C ATOM 123 CG1 VAL A 10 7.476 9.559 -5.122 1.00 0.00 C ATOM 124 CG2 VAL A 10 5.558 8.196 -5.889 1.00 0.00 C ATOM 0 H VAL A 10 6.253 7.457 -8.408 1.00 0.00 H new ATOM 0 HA VAL A 10 6.645 10.158 -7.707 1.00 0.00 H new ATOM 0 HB VAL A 10 7.626 7.707 -6.304 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.323 9.083 -4.153 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.535 9.784 -5.252 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.900 10.484 -5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.535 7.783 -4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.912 9.072 -5.937 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.205 7.446 -6.596 1.00 0.00 H new ATOM 134 N PHE A 11 9.569 8.696 -8.452 1.00 0.00 N ATOM 135 CA PHE A 11 10.930 9.051 -8.960 1.00 0.00 C ATOM 136 C PHE A 11 10.986 10.141 -10.093 1.00 0.00 C ATOM 137 O PHE A 11 11.963 10.888 -10.126 1.00 0.00 O ATOM 138 CB PHE A 11 11.713 7.753 -9.335 1.00 0.00 C ATOM 139 CG PHE A 11 13.245 7.938 -9.444 1.00 0.00 C ATOM 140 CD1 PHE A 11 13.820 8.389 -10.636 1.00 0.00 C ATOM 141 CD2 PHE A 11 14.062 7.758 -8.326 1.00 0.00 C ATOM 142 CE1 PHE A 11 15.168 8.740 -10.686 1.00 0.00 C ATOM 143 CE2 PHE A 11 15.415 8.081 -8.383 1.00 0.00 C ATOM 144 CZ PHE A 11 15.965 8.596 -9.556 1.00 0.00 C ATOM 0 H PHE A 11 9.361 7.699 -8.500 1.00 0.00 H new ATOM 0 HA PHE A 11 11.428 9.553 -8.131 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.504 6.989 -8.586 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.336 7.378 -10.287 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.214 8.466 -11.527 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.642 7.366 -7.412 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.593 9.124 -11.602 1.00 0.00 H new ATOM 0 HE2 PHE A 11 16.041 7.932 -7.515 1.00 0.00 H new ATOM 0 HZ PHE A 11 17.006 8.882 -9.587 1.00 0.00 H new ATOM 154 N GLY A 12 9.957 10.316 -10.950 1.00 0.00 N ATOM 155 CA GLY A 12 9.767 11.567 -11.753 1.00 0.00 C ATOM 156 C GLY A 12 9.943 12.958 -11.072 1.00 0.00 C ATOM 157 O GLY A 12 10.488 13.869 -11.695 1.00 0.00 O ATOM 0 H GLY A 12 9.238 9.611 -11.111 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.463 11.525 -12.591 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.761 11.535 -12.172 1.00 0.00 H new ATOM 161 N LYS A 13 9.553 13.101 -9.793 1.00 0.00 N ATOM 162 CA LYS A 13 9.980 14.245 -8.922 1.00 0.00 C ATOM 163 C LYS A 13 11.530 14.395 -8.676 1.00 0.00 C ATOM 164 O LYS A 13 12.035 15.516 -8.575 1.00 0.00 O ATOM 165 CB LYS A 13 9.252 14.126 -7.551 1.00 0.00 C ATOM 166 CG LYS A 13 7.704 14.165 -7.562 1.00 0.00 C ATOM 167 CD LYS A 13 7.116 13.904 -6.159 1.00 0.00 C ATOM 168 CE LYS A 13 5.582 13.796 -6.103 1.00 0.00 C ATOM 169 NZ LYS A 13 4.925 15.104 -6.290 1.00 0.00 N ATOM 0 H LYS A 13 8.936 12.439 -9.323 1.00 0.00 H new ATOM 0 HA LYS A 13 9.701 15.143 -9.473 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.562 13.191 -7.085 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.605 14.934 -6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.367 15.137 -7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.326 13.418 -8.260 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.544 12.981 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.432 14.708 -5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.240 13.106 -6.874 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.284 13.375 -5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.893 14.984 -6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.231 15.756 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.188 15.495 -7.217 1.00 0.00 H new ATOM 182 N CYS A 14 12.270 13.276 -8.566 1.00 0.00 N ATOM 183 CA CYS A 14 13.756 13.256 -8.549 1.00 0.00 C ATOM 184 C CYS A 14 14.481 13.361 -9.948 1.00 0.00 C ATOM 185 O CYS A 14 15.668 13.709 -9.974 1.00 0.00 O ATOM 186 CB CYS A 14 14.167 11.958 -7.803 1.00 0.00 C ATOM 187 SG CYS A 14 13.060 11.483 -6.435 1.00 0.00 S ATOM 0 H CYS A 14 11.855 12.348 -8.485 1.00 0.00 H new ATOM 0 HA CYS A 14 14.088 14.165 -8.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 14.207 11.139 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.175 12.085 -7.409 1.00 0.00 H new ATOM 192 N LYS A 15 13.807 13.084 -11.096 1.00 0.00 N ATOM 193 CA LYS A 15 14.406 13.151 -12.470 1.00 0.00 C ATOM 194 C LYS A 15 14.655 14.606 -13.017 1.00 0.00 C ATOM 195 O LYS A 15 14.088 15.073 -14.010 1.00 0.00 O ATOM 196 CB LYS A 15 13.508 12.357 -13.469 1.00 0.00 C ATOM 197 CG LYS A 15 13.429 10.825 -13.313 1.00 0.00 C ATOM 198 CD LYS A 15 12.613 10.161 -14.448 1.00 0.00 C ATOM 199 CE LYS A 15 12.285 8.670 -14.250 1.00 0.00 C ATOM 200 NZ LYS A 15 13.484 7.813 -14.344 1.00 0.00 N ATOM 0 H LYS A 15 12.826 12.805 -11.101 1.00 0.00 H new ATOM 0 HA LYS A 15 15.395 12.702 -12.383 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.495 12.753 -13.394 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.860 12.572 -14.478 1.00 0.00 H new ATOM 0 HG2 LYS A 15 14.437 10.410 -13.303 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.975 10.583 -12.352 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.677 10.707 -14.565 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.166 10.272 -15.381 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.817 8.530 -13.276 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.559 8.358 -15.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.212 6.819 -14.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.918 7.924 -15.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.168 8.091 -13.612 1.00 0.00 H new ATOM 213 N ALA A 16 15.596 15.284 -12.367 1.00 0.00 N ATOM 214 CA ALA A 16 16.209 16.555 -12.831 1.00 0.00 C ATOM 215 C ALA A 16 17.680 16.629 -12.316 1.00 0.00 C ATOM 216 O ALA A 16 18.612 16.765 -13.112 1.00 0.00 O ATOM 217 CB ALA A 16 15.332 17.753 -12.399 1.00 0.00 C ATOM 0 H ALA A 16 15.974 14.967 -11.474 1.00 0.00 H new ATOM 0 HA ALA A 16 16.253 16.594 -13.919 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.789 18.681 -12.743 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.339 17.653 -12.837 1.00 0.00 H new ATOM 0 HB3 ALA A 16 15.250 17.770 -11.312 1.00 0.00 H new ATOM 223 N CYS A 17 17.884 16.492 -10.992 1.00 0.00 N ATOM 224 CA CYS A 17 19.222 16.348 -10.377 1.00 0.00 C ATOM 225 C CYS A 17 19.835 14.901 -10.358 1.00 0.00 C ATOM 226 O CYS A 17 21.061 14.780 -10.437 1.00 0.00 O ATOM 227 CB CYS A 17 19.071 16.895 -8.942 1.00 0.00 C ATOM 228 SG CYS A 17 18.074 18.418 -8.857 1.00 0.00 S ATOM 0 H CYS A 17 17.123 16.478 -10.313 1.00 0.00 H new ATOM 0 HA CYS A 17 19.937 16.895 -10.992 1.00 0.00 H new ATOM 0 HB2 CYS A 17 18.610 16.131 -8.315 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.060 17.092 -8.529 1.00 0.00 H new ATOM 233 N HIS A 18 19.020 13.833 -10.195 1.00 0.00 N ATOM 234 CA HIS A 18 19.515 12.444 -9.966 1.00 0.00 C ATOM 235 C HIS A 18 19.254 11.503 -11.183 1.00 0.00 C ATOM 236 O HIS A 18 18.280 11.648 -11.930 1.00 0.00 O ATOM 237 CB HIS A 18 18.825 11.861 -8.705 1.00 0.00 C ATOM 238 CG HIS A 18 19.303 12.406 -7.362 1.00 0.00 C ATOM 239 ND1 HIS A 18 20.419 11.961 -6.697 1.00 0.00 N ATOM 240 CD2 HIS A 18 18.501 13.137 -6.492 1.00 0.00 C ATOM 241 CE1 HIS A 18 20.153 12.400 -5.430 1.00 0.00 C ATOM 242 NE2 HIS A 18 18.977 13.089 -5.166 1.00 0.00 N ATOM 0 H HIS A 18 18.003 13.903 -10.217 1.00 0.00 H new ATOM 0 HA HIS A 18 20.595 12.499 -9.828 1.00 0.00 H new ATOM 0 HB2 HIS A 18 17.753 12.042 -8.786 1.00 0.00 H new ATOM 0 HB3 HIS A 18 18.966 10.780 -8.706 1.00 0.00 H new ATOM 0 HD1 HIS A 18 21.225 11.445 -7.051 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.617 13.678 -6.797 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.858 12.211 -4.634 1.00 0.00 H new ATOM 250 N LYS A 19 20.126 10.491 -11.331 1.00 0.00 N ATOM 251 CA LYS A 19 20.009 9.455 -12.397 1.00 0.00 C ATOM 252 C LYS A 19 19.964 8.022 -11.781 1.00 0.00 C ATOM 253 O LYS A 19 20.531 7.740 -10.719 1.00 0.00 O ATOM 254 CB LYS A 19 21.209 9.596 -13.378 1.00 0.00 C ATOM 255 CG LYS A 19 21.200 10.858 -14.285 1.00 0.00 C ATOM 256 CD LYS A 19 22.590 11.510 -14.479 1.00 0.00 C ATOM 257 CE LYS A 19 22.974 12.603 -13.461 1.00 0.00 C ATOM 258 NZ LYS A 19 23.075 12.090 -12.083 1.00 0.00 N ATOM 0 H LYS A 19 20.933 10.359 -10.722 1.00 0.00 H new ATOM 0 HA LYS A 19 19.077 9.606 -12.941 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.131 9.597 -12.796 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.237 8.713 -14.017 1.00 0.00 H new ATOM 0 HG2 LYS A 19 20.799 10.587 -15.262 1.00 0.00 H new ATOM 0 HG3 LYS A 19 20.522 11.596 -13.855 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.345 10.725 -14.441 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.630 11.943 -15.479 1.00 0.00 H new ATOM 0 HE2 LYS A 19 23.928 13.044 -13.751 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.232 13.400 -13.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 23.543 12.798 -11.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.122 11.898 -11.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.632 11.211 -12.080 1.00 0.00 H new ATOM 271 N LEU A 20 19.327 7.089 -12.503 1.00 0.00 N ATOM 272 CA LEU A 20 19.414 5.628 -12.192 1.00 0.00 C ATOM 273 C LEU A 20 20.522 4.851 -12.978 1.00 0.00 C ATOM 274 O LEU A 20 21.008 3.841 -12.468 1.00 0.00 O ATOM 275 CB LEU A 20 18.014 4.976 -12.360 1.00 0.00 C ATOM 276 CG LEU A 20 16.910 5.482 -11.392 1.00 0.00 C ATOM 277 CD1 LEU A 20 15.530 4.989 -11.833 1.00 0.00 C ATOM 278 CD2 LEU A 20 17.149 5.074 -9.926 1.00 0.00 C ATOM 0 H LEU A 20 18.742 7.306 -13.310 1.00 0.00 H new ATOM 0 HA LEU A 20 19.733 5.551 -11.153 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.677 5.143 -13.383 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.118 3.899 -12.230 1.00 0.00 H new ATOM 0 HG LEU A 20 16.953 6.570 -11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.774 5.356 -11.139 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.314 5.360 -12.835 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.518 3.899 -11.839 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.341 5.460 -9.305 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.177 3.987 -9.851 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.098 5.486 -9.584 1.00 0.00 H new ATOM 290 N ASP A 21 20.969 5.281 -14.176 1.00 0.00 N ATOM 291 CA ASP A 21 21.982 4.524 -14.978 1.00 0.00 C ATOM 292 C ASP A 21 23.468 4.805 -14.546 1.00 0.00 C ATOM 293 O ASP A 21 24.298 5.226 -15.356 1.00 0.00 O ATOM 294 CB ASP A 21 21.711 4.800 -16.485 1.00 0.00 C ATOM 295 CG ASP A 21 20.407 4.223 -17.040 1.00 0.00 C ATOM 296 OD1 ASP A 21 20.283 3.066 -17.427 1.00 0.00 O ATOM 297 OD2 ASP A 21 19.398 5.138 -17.054 1.00 0.00 O ATOM 0 H ASP A 21 20.652 6.144 -14.618 1.00 0.00 H new ATOM 0 HA ASP A 21 21.866 3.458 -14.782 1.00 0.00 H new ATOM 0 HB2 ASP A 21 21.706 5.878 -16.643 1.00 0.00 H new ATOM 0 HB3 ASP A 21 22.541 4.397 -17.065 1.00 0.00 H new ATOM 302 N GLY A 22 23.808 4.561 -13.263 1.00 0.00 N ATOM 303 CA GLY A 22 25.208 4.652 -12.745 1.00 0.00 C ATOM 304 C GLY A 22 26.007 5.987 -12.776 1.00 0.00 C ATOM 305 O GLY A 22 27.202 5.959 -12.482 1.00 0.00 O ATOM 0 H GLY A 22 23.128 4.295 -12.551 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.182 4.324 -11.706 1.00 0.00 H new ATOM 0 HA3 GLY A 22 25.797 3.919 -13.296 1.00 0.00 H new ATOM 309 N ASN A 23 25.387 7.124 -13.133 1.00 0.00 N ATOM 310 CA ASN A 23 26.105 8.400 -13.419 1.00 0.00 C ATOM 311 C ASN A 23 25.797 9.521 -12.371 1.00 0.00 C ATOM 312 O ASN A 23 24.685 9.653 -11.849 1.00 0.00 O ATOM 313 CB ASN A 23 25.736 8.848 -14.865 1.00 0.00 C ATOM 314 CG ASN A 23 26.579 8.208 -15.974 1.00 0.00 C ATOM 315 OD1 ASN A 23 27.615 8.729 -16.368 1.00 0.00 O ATOM 316 ND2 ASN A 23 26.190 7.082 -16.519 1.00 0.00 N ATOM 0 H ASN A 23 24.375 7.196 -13.234 1.00 0.00 H new ATOM 0 HA ASN A 23 27.178 8.226 -13.341 1.00 0.00 H new ATOM 0 HB2 ASN A 23 24.687 8.614 -15.046 1.00 0.00 H new ATOM 0 HB3 ASN A 23 25.837 9.931 -14.931 1.00 0.00 H new ATOM 0 HD21 ASN A 23 26.747 6.654 -17.258 1.00 0.00 H new ATOM 0 HD22 ASN A 23 25.330 6.633 -16.204 1.00 0.00 H new ATOM 323 N ASP A 24 26.813 10.359 -12.110 1.00 0.00 N ATOM 324 CA ASP A 24 26.759 11.457 -11.102 1.00 0.00 C ATOM 325 C ASP A 24 26.697 12.857 -11.797 1.00 0.00 C ATOM 326 O ASP A 24 27.430 13.110 -12.760 1.00 0.00 O ATOM 327 CB ASP A 24 28.039 11.357 -10.223 1.00 0.00 C ATOM 328 CG ASP A 24 28.135 10.122 -9.322 1.00 0.00 C ATOM 329 OD1 ASP A 24 28.573 9.040 -9.698 1.00 0.00 O ATOM 330 OD2 ASP A 24 27.681 10.370 -8.061 1.00 0.00 O ATOM 0 H ASP A 24 27.710 10.302 -12.592 1.00 0.00 H new ATOM 0 HA ASP A 24 25.861 11.353 -10.493 1.00 0.00 H new ATOM 0 HB2 ASP A 24 28.909 11.373 -10.879 1.00 0.00 H new ATOM 0 HB3 ASP A 24 28.096 12.246 -9.595 1.00 0.00 H new ATOM 335 N GLY A 25 25.862 13.781 -11.287 1.00 0.00 N ATOM 336 CA GLY A 25 25.738 15.145 -11.872 1.00 0.00 C ATOM 337 C GLY A 25 25.522 16.238 -10.817 1.00 0.00 C ATOM 338 O GLY A 25 26.443 16.565 -10.065 1.00 0.00 O ATOM 0 H GLY A 25 25.264 13.618 -10.477 1.00 0.00 H new ATOM 0 HA2 GLY A 25 26.639 15.372 -12.442 1.00 0.00 H new ATOM 0 HA3 GLY A 25 24.905 15.158 -12.575 1.00 0.00 H new ATOM 342 N VAL A 26 24.303 16.793 -10.747 1.00 0.00 N ATOM 343 CA VAL A 26 23.895 17.695 -9.617 1.00 0.00 C ATOM 344 C VAL A 26 23.718 16.885 -8.283 1.00 0.00 C ATOM 345 O VAL A 26 24.319 17.254 -7.273 1.00 0.00 O ATOM 346 CB VAL A 26 22.659 18.580 -10.012 1.00 0.00 C ATOM 347 CG1 VAL A 26 22.150 19.496 -8.872 1.00 0.00 C ATOM 348 CG2 VAL A 26 22.912 19.497 -11.234 1.00 0.00 C ATOM 0 H VAL A 26 23.575 16.645 -11.446 1.00 0.00 H new ATOM 0 HA VAL A 26 24.700 18.403 -9.419 1.00 0.00 H new ATOM 0 HB VAL A 26 21.906 17.829 -10.252 1.00 0.00 H new ATOM 0 HG11 VAL A 26 21.296 20.074 -9.224 1.00 0.00 H new ATOM 0 HG12 VAL A 26 21.849 18.885 -8.021 1.00 0.00 H new ATOM 0 HG13 VAL A 26 22.947 20.175 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 26 22.014 20.077 -11.446 1.00 0.00 H new ATOM 0 HG22 VAL A 26 23.738 20.174 -11.016 1.00 0.00 H new ATOM 0 HG23 VAL A 26 23.163 18.886 -12.101 1.00 0.00 H new ATOM 358 N GLY A 27 22.940 15.787 -8.295 1.00 0.00 N ATOM 359 CA GLY A 27 23.017 14.741 -7.245 1.00 0.00 C ATOM 360 C GLY A 27 23.735 13.430 -7.697 1.00 0.00 C ATOM 361 O GLY A 27 23.985 13.244 -8.896 1.00 0.00 O ATOM 0 H GLY A 27 22.248 15.596 -9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 27 23.540 15.149 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 27 22.006 14.494 -6.919 1.00 0.00 H new ATOM 365 N PRO A 28 24.065 12.464 -6.791 1.00 0.00 N ATOM 366 CA PRO A 28 24.635 11.148 -7.199 1.00 0.00 C ATOM 367 C PRO A 28 23.619 10.147 -7.842 1.00 0.00 C ATOM 368 O PRO A 28 22.411 10.399 -7.901 1.00 0.00 O ATOM 369 CB PRO A 28 25.238 10.672 -5.857 1.00 0.00 C ATOM 370 CG PRO A 28 24.313 11.256 -4.789 1.00 0.00 C ATOM 371 CD PRO A 28 23.974 12.643 -5.327 1.00 0.00 C ATOM 0 HA PRO A 28 25.353 11.221 -8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 28 25.271 9.584 -5.801 1.00 0.00 H new ATOM 0 HB3 PRO A 28 26.261 11.028 -5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 28 23.418 10.647 -4.657 1.00 0.00 H new ATOM 0 HG3 PRO A 28 24.806 11.312 -3.819 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.978 12.962 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 28 24.675 13.397 -4.968 1.00 0.00 H new ATOM 379 N HIS A 29 24.100 8.979 -8.308 1.00 0.00 N ATOM 380 CA HIS A 29 23.202 7.898 -8.806 1.00 0.00 C ATOM 381 C HIS A 29 22.363 7.237 -7.661 1.00 0.00 C ATOM 382 O HIS A 29 22.916 6.754 -6.666 1.00 0.00 O ATOM 383 CB HIS A 29 23.964 6.859 -9.675 1.00 0.00 C ATOM 384 CG HIS A 29 25.007 5.965 -8.996 1.00 0.00 C ATOM 385 ND1 HIS A 29 26.225 6.437 -8.523 1.00 0.00 N ATOM 386 CD2 HIS A 29 24.914 4.569 -8.832 1.00 0.00 C ATOM 387 CE1 HIS A 29 26.774 5.250 -8.112 1.00 0.00 C ATOM 388 NE2 HIS A 29 26.064 4.085 -8.236 1.00 0.00 N ATOM 0 H HIS A 29 25.094 8.753 -8.354 1.00 0.00 H new ATOM 0 HA HIS A 29 22.477 8.374 -9.465 1.00 0.00 H new ATOM 0 HB2 HIS A 29 23.223 6.209 -10.141 1.00 0.00 H new ATOM 0 HB3 HIS A 29 24.464 7.401 -10.478 1.00 0.00 H new ATOM 0 HD2 HIS A 29 24.069 3.965 -9.128 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.768 5.233 -7.690 1.00 0.00 H new ATOM 0 HE2 HIS A 29 26.312 3.133 -7.966 1.00 0.00 H new ATOM 396 N LEU A 30 21.029 7.219 -7.801 1.00 0.00 N ATOM 397 CA LEU A 30 20.127 6.543 -6.811 1.00 0.00 C ATOM 398 C LEU A 30 19.836 5.025 -7.042 1.00 0.00 C ATOM 399 O LEU A 30 19.275 4.379 -6.152 1.00 0.00 O ATOM 400 CB LEU A 30 18.830 7.375 -6.641 1.00 0.00 C ATOM 401 CG LEU A 30 18.996 8.760 -5.965 1.00 0.00 C ATOM 402 CD1 LEU A 30 17.675 9.535 -6.025 1.00 0.00 C ATOM 403 CD2 LEU A 30 19.460 8.684 -4.499 1.00 0.00 C ATOM 0 H LEU A 30 20.538 7.657 -8.580 1.00 0.00 H new ATOM 0 HA LEU A 30 20.690 6.522 -5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.386 7.524 -7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.120 6.790 -6.056 1.00 0.00 H new ATOM 0 HG LEU A 30 19.779 9.273 -6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.801 10.507 -5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.383 9.677 -7.066 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.900 8.973 -5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.553 9.692 -4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.729 8.125 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.426 8.182 -4.449 1.00 0.00 H new ATOM 415 N ASN A 31 20.305 4.423 -8.151 1.00 0.00 N ATOM 416 CA ASN A 31 20.512 2.957 -8.243 1.00 0.00 C ATOM 417 C ASN A 31 21.607 2.489 -7.225 1.00 0.00 C ATOM 418 O ASN A 31 22.760 2.930 -7.272 1.00 0.00 O ATOM 419 CB ASN A 31 20.856 2.646 -9.719 1.00 0.00 C ATOM 420 CG ASN A 31 21.060 1.165 -10.037 1.00 0.00 C ATOM 421 OD1 ASN A 31 20.108 0.419 -10.230 1.00 0.00 O ATOM 422 ND2 ASN A 31 22.292 0.708 -10.046 1.00 0.00 N ATOM 0 H ASN A 31 20.550 4.928 -9.002 1.00 0.00 H new ATOM 0 HA ASN A 31 19.618 2.398 -7.966 1.00 0.00 H new ATOM 0 HB2 ASN A 31 20.056 3.031 -10.352 1.00 0.00 H new ATOM 0 HB3 ASN A 31 21.763 3.188 -9.987 1.00 0.00 H new ATOM 0 HD21 ASN A 31 22.467 -0.282 -10.216 1.00 0.00 H new ATOM 0 HD22 ASN A 31 23.073 1.344 -9.883 1.00 0.00 H new ATOM 429 N GLY A 32 21.207 1.642 -6.274 1.00 0.00 N ATOM 430 CA GLY A 32 22.105 1.203 -5.173 1.00 0.00 C ATOM 431 C GLY A 32 22.271 2.175 -3.987 1.00 0.00 C ATOM 432 O GLY A 32 23.385 2.307 -3.482 1.00 0.00 O ATOM 0 H GLY A 32 20.270 1.240 -6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.731 0.255 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 32 23.091 1.009 -5.595 1.00 0.00 H new ATOM 436 N VAL A 33 21.189 2.829 -3.535 1.00 0.00 N ATOM 437 CA VAL A 33 21.197 3.695 -2.314 1.00 0.00 C ATOM 438 C VAL A 33 20.719 2.980 -1.002 1.00 0.00 C ATOM 439 O VAL A 33 21.223 3.322 0.069 1.00 0.00 O ATOM 440 CB VAL A 33 20.482 5.058 -2.610 1.00 0.00 C ATOM 441 CG1 VAL A 33 18.943 4.974 -2.705 1.00 0.00 C ATOM 442 CG2 VAL A 33 20.852 6.162 -1.593 1.00 0.00 C ATOM 0 H VAL A 33 20.280 2.782 -3.994 1.00 0.00 H new ATOM 0 HA VAL A 33 22.239 3.919 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 33 20.861 5.322 -3.597 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.537 5.964 -2.912 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.665 4.292 -3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.540 4.606 -1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.327 7.083 -1.848 1.00 0.00 H new ATOM 0 HG22 VAL A 33 20.563 5.845 -0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.927 6.337 -1.622 1.00 0.00 H new ATOM 452 N VAL A 34 19.768 2.023 -1.049 1.00 0.00 N ATOM 453 CA VAL A 34 19.173 1.391 0.170 1.00 0.00 C ATOM 454 C VAL A 34 20.214 0.411 0.815 1.00 0.00 C ATOM 455 O VAL A 34 20.539 -0.638 0.250 1.00 0.00 O ATOM 456 CB VAL A 34 17.793 0.709 -0.141 1.00 0.00 C ATOM 457 CG1 VAL A 34 17.089 0.236 1.155 1.00 0.00 C ATOM 458 CG2 VAL A 34 16.778 1.603 -0.897 1.00 0.00 C ATOM 0 H VAL A 34 19.386 1.662 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 34 18.951 2.167 0.903 1.00 0.00 H new ATOM 0 HB VAL A 34 18.066 -0.125 -0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 34 16.137 -0.231 0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.722 -0.486 1.670 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.912 1.092 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.857 1.045 -1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.561 2.490 -0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 34 17.201 1.903 -1.856 1.00 0.00 H new ATOM 468 N GLY A 35 20.781 0.804 1.968 1.00 0.00 N ATOM 469 CA GLY A 35 22.033 0.187 2.491 1.00 0.00 C ATOM 470 C GLY A 35 23.391 0.870 2.174 1.00 0.00 C ATOM 471 O GLY A 35 24.383 0.483 2.793 1.00 0.00 O ATOM 0 H GLY A 35 20.402 1.542 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 35 21.941 0.122 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 35 22.081 -0.834 2.113 1.00 0.00 H new ATOM 475 N ARG A 36 23.479 1.855 1.256 1.00 0.00 N ATOM 476 CA ARG A 36 24.752 2.576 0.963 1.00 0.00 C ATOM 477 C ARG A 36 25.122 3.619 2.066 1.00 0.00 C ATOM 478 O ARG A 36 24.252 4.284 2.635 1.00 0.00 O ATOM 479 CB ARG A 36 24.613 3.237 -0.438 1.00 0.00 C ATOM 480 CG ARG A 36 25.898 3.906 -1.003 1.00 0.00 C ATOM 481 CD ARG A 36 25.821 4.333 -2.481 1.00 0.00 C ATOM 482 NE ARG A 36 24.965 5.538 -2.688 1.00 0.00 N ATOM 483 CZ ARG A 36 24.349 5.853 -3.829 1.00 0.00 C ATOM 484 NH1 ARG A 36 24.202 5.030 -4.835 1.00 0.00 N ATOM 485 NH2 ARG A 36 23.864 7.051 -3.966 1.00 0.00 N ATOM 0 H ARG A 36 22.686 2.175 0.700 1.00 0.00 H new ATOM 0 HA ARG A 36 25.577 1.864 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 36 24.281 2.477 -1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.827 3.990 -0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 36 26.126 4.784 -0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.731 3.213 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.826 4.539 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 36 25.428 3.507 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 36 24.841 6.169 -1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 36 24.570 4.081 -4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.719 5.338 -5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.958 7.729 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.389 7.313 -4.830 1.00 0.00 H new ATOM 499 N THR A 37 26.432 3.803 2.309 1.00 0.00 N ATOM 500 CA THR A 37 26.964 4.783 3.304 1.00 0.00 C ATOM 501 C THR A 37 26.445 6.250 3.106 1.00 0.00 C ATOM 502 O THR A 37 26.323 6.735 1.973 1.00 0.00 O ATOM 503 CB THR A 37 28.524 4.677 3.284 1.00 0.00 C ATOM 504 OG1 THR A 37 28.936 3.345 3.574 1.00 0.00 O ATOM 505 CG2 THR A 37 29.270 5.549 4.309 1.00 0.00 C ATOM 0 H THR A 37 27.163 3.280 1.826 1.00 0.00 H new ATOM 0 HA THR A 37 26.583 4.523 4.292 1.00 0.00 H new ATOM 0 HB THR A 37 28.778 5.019 2.281 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.915 3.294 3.556 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.344 5.395 4.204 1.00 0.00 H new ATOM 0 HG22 THR A 37 29.035 6.599 4.133 1.00 0.00 H new ATOM 0 HG23 THR A 37 28.960 5.272 5.317 1.00 0.00 H new ATOM 513 N VAL A 38 26.158 6.961 4.215 1.00 0.00 N ATOM 514 CA VAL A 38 25.841 8.425 4.166 1.00 0.00 C ATOM 515 C VAL A 38 27.140 9.225 3.796 1.00 0.00 C ATOM 516 O VAL A 38 28.125 9.213 4.541 1.00 0.00 O ATOM 517 CB VAL A 38 25.153 8.967 5.464 1.00 0.00 C ATOM 518 CG1 VAL A 38 24.731 10.449 5.320 1.00 0.00 C ATOM 519 CG2 VAL A 38 23.884 8.196 5.889 1.00 0.00 C ATOM 0 H VAL A 38 26.136 6.561 5.153 1.00 0.00 H new ATOM 0 HA VAL A 38 25.094 8.576 3.386 1.00 0.00 H new ATOM 0 HB VAL A 38 25.923 8.835 6.224 1.00 0.00 H new ATOM 0 HG11 VAL A 38 24.258 10.784 6.243 1.00 0.00 H new ATOM 0 HG12 VAL A 38 25.611 11.060 5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 38 24.026 10.548 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 38 23.475 8.640 6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 38 23.142 8.250 5.092 1.00 0.00 H new ATOM 0 HG23 VAL A 38 24.138 7.153 6.078 1.00 0.00 H new ATOM 529 N ALA A 39 27.132 9.848 2.600 1.00 0.00 N ATOM 530 CA ALA A 39 28.369 10.230 1.855 1.00 0.00 C ATOM 531 C ALA A 39 29.179 8.996 1.323 1.00 0.00 C ATOM 532 O ALA A 39 30.302 8.723 1.757 1.00 0.00 O ATOM 533 CB ALA A 39 29.202 11.301 2.593 1.00 0.00 C ATOM 0 H ALA A 39 26.272 10.105 2.116 1.00 0.00 H new ATOM 0 HA ALA A 39 28.043 10.729 0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 39 30.089 11.540 2.006 1.00 0.00 H new ATOM 0 HB2 ALA A 39 28.602 12.201 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 39 29.504 10.919 3.568 1.00 0.00 H new ATOM 539 N GLY A 40 28.577 8.238 0.386 1.00 0.00 N ATOM 540 CA GLY A 40 29.097 6.904 -0.035 1.00 0.00 C ATOM 541 C GLY A 40 29.680 6.737 -1.455 1.00 0.00 C ATOM 542 O GLY A 40 30.488 5.828 -1.654 1.00 0.00 O ATOM 0 H GLY A 40 27.726 8.520 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 40 29.873 6.615 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 40 28.284 6.186 0.072 1.00 0.00 H new ATOM 546 N VAL A 41 29.282 7.553 -2.446 1.00 0.00 N ATOM 547 CA VAL A 41 29.839 7.471 -3.833 1.00 0.00 C ATOM 548 C VAL A 41 31.212 8.225 -3.891 1.00 0.00 C ATOM 549 O VAL A 41 31.261 9.450 -4.050 1.00 0.00 O ATOM 550 CB VAL A 41 28.807 7.966 -4.908 1.00 0.00 C ATOM 551 CG1 VAL A 41 29.347 7.856 -6.355 1.00 0.00 C ATOM 552 CG2 VAL A 41 27.463 7.202 -4.889 1.00 0.00 C ATOM 0 H VAL A 41 28.578 8.281 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 41 30.027 6.427 -4.084 1.00 0.00 H new ATOM 0 HB VAL A 41 28.645 9.007 -4.627 1.00 0.00 H new ATOM 0 HG11 VAL A 41 28.590 8.212 -7.054 1.00 0.00 H new ATOM 0 HG12 VAL A 41 30.247 8.463 -6.455 1.00 0.00 H new ATOM 0 HG13 VAL A 41 29.584 6.815 -6.577 1.00 0.00 H new ATOM 0 HG21 VAL A 41 26.806 7.603 -5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 41 27.643 6.144 -5.080 1.00 0.00 H new ATOM 0 HG23 VAL A 41 26.992 7.319 -3.913 1.00 0.00 H new ATOM 562 N ASP A 42 32.326 7.471 -3.800 1.00 0.00 N ATOM 563 CA ASP A 42 33.703 8.030 -3.909 1.00 0.00 C ATOM 564 C ASP A 42 34.004 8.516 -5.369 1.00 0.00 C ATOM 565 O ASP A 42 34.102 7.717 -6.305 1.00 0.00 O ATOM 566 CB ASP A 42 34.679 6.940 -3.392 1.00 0.00 C ATOM 567 CG ASP A 42 36.118 7.414 -3.196 1.00 0.00 C ATOM 568 OD1 ASP A 42 36.252 8.226 -2.112 1.00 0.00 O ATOM 569 OD2 ASP A 42 37.048 7.100 -3.930 1.00 0.00 O ATOM 0 H ASP A 42 32.305 6.462 -3.650 1.00 0.00 H new ATOM 0 HA ASP A 42 33.823 8.924 -3.298 1.00 0.00 H new ATOM 0 HB2 ASP A 42 34.304 6.557 -2.443 1.00 0.00 H new ATOM 0 HB3 ASP A 42 34.678 6.107 -4.095 1.00 0.00 H new ATOM 574 N GLY A 43 34.055 9.843 -5.551 1.00 0.00 N ATOM 575 CA GLY A 43 33.806 10.468 -6.880 1.00 0.00 C ATOM 576 C GLY A 43 32.923 11.734 -6.817 1.00 0.00 C ATOM 577 O GLY A 43 33.316 12.778 -7.339 1.00 0.00 O ATOM 0 H GLY A 43 34.264 10.509 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 43 34.762 10.726 -7.335 1.00 0.00 H new ATOM 0 HA3 GLY A 43 33.330 9.736 -7.532 1.00 0.00 H new ATOM 581 N PHE A 44 31.737 11.649 -6.184 1.00 0.00 N ATOM 582 CA PHE A 44 30.882 12.837 -5.919 1.00 0.00 C ATOM 583 C PHE A 44 31.378 13.642 -4.671 1.00 0.00 C ATOM 584 O PHE A 44 31.543 13.095 -3.575 1.00 0.00 O ATOM 585 CB PHE A 44 29.420 12.331 -5.759 1.00 0.00 C ATOM 586 CG PHE A 44 28.352 13.439 -5.679 1.00 0.00 C ATOM 587 CD1 PHE A 44 27.807 14.005 -6.836 1.00 0.00 C ATOM 588 CD2 PHE A 44 27.964 13.935 -4.431 1.00 0.00 C ATOM 589 CE1 PHE A 44 26.891 15.051 -6.743 1.00 0.00 C ATOM 590 CE2 PHE A 44 27.055 14.982 -4.336 1.00 0.00 C ATOM 591 CZ PHE A 44 26.517 15.539 -5.493 1.00 0.00 C ATOM 0 H PHE A 44 31.343 10.772 -5.844 1.00 0.00 H new ATOM 0 HA PHE A 44 30.938 13.540 -6.750 1.00 0.00 H new ATOM 0 HB2 PHE A 44 29.183 11.679 -6.600 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.359 11.723 -4.857 1.00 0.00 H new ATOM 0 HD1 PHE A 44 28.097 13.630 -7.806 1.00 0.00 H new ATOM 0 HD2 PHE A 44 28.375 13.500 -3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 44 26.471 15.483 -7.639 1.00 0.00 H new ATOM 0 HE2 PHE A 44 26.767 15.363 -3.367 1.00 0.00 H new ATOM 0 HZ PHE A 44 25.808 16.351 -5.421 1.00 0.00 H new ATOM 601 N ASN A 45 31.551 14.963 -4.833 1.00 0.00 N ATOM 602 CA ASN A 45 31.856 15.891 -3.719 1.00 0.00 C ATOM 603 C ASN A 45 30.597 16.214 -2.846 1.00 0.00 C ATOM 604 O ASN A 45 29.769 17.055 -3.203 1.00 0.00 O ATOM 605 CB ASN A 45 32.572 17.131 -4.326 1.00 0.00 C ATOM 606 CG ASN A 45 31.817 17.991 -5.358 1.00 0.00 C ATOM 607 OD1 ASN A 45 31.594 17.584 -6.492 1.00 0.00 O ATOM 608 ND2 ASN A 45 31.405 19.186 -5.012 1.00 0.00 N ATOM 0 H ASN A 45 31.484 15.424 -5.740 1.00 0.00 H new ATOM 0 HA ASN A 45 32.532 15.427 -3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 45 32.861 17.782 -3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 45 33.493 16.784 -4.795 1.00 0.00 H new ATOM 0 HD21 ASN A 45 30.904 19.767 -5.684 1.00 0.00 H new ATOM 0 HD22 ASN A 45 31.585 19.535 -4.071 1.00 0.00 H new ATOM 615 N TYR A 46 30.454 15.529 -1.701 1.00 0.00 N ATOM 616 CA TYR A 46 29.308 15.735 -0.766 1.00 0.00 C ATOM 617 C TYR A 46 29.489 16.978 0.173 1.00 0.00 C ATOM 618 O TYR A 46 30.609 17.420 0.450 1.00 0.00 O ATOM 619 CB TYR A 46 29.117 14.430 0.068 1.00 0.00 C ATOM 620 CG TYR A 46 28.565 13.209 -0.691 1.00 0.00 C ATOM 621 CD1 TYR A 46 27.187 13.058 -0.879 1.00 0.00 C ATOM 622 CD2 TYR A 46 29.434 12.228 -1.181 1.00 0.00 C ATOM 623 CE1 TYR A 46 26.685 11.934 -1.532 1.00 0.00 C ATOM 624 CE2 TYR A 46 28.929 11.108 -1.838 1.00 0.00 C ATOM 625 CZ TYR A 46 27.555 10.949 -1.996 1.00 0.00 C ATOM 626 OH TYR A 46 27.074 9.798 -2.570 1.00 0.00 O ATOM 0 H TYR A 46 31.117 14.820 -1.388 1.00 0.00 H new ATOM 0 HA TYR A 46 28.419 15.947 -1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 46 30.079 14.157 0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 46 28.445 14.650 0.898 1.00 0.00 H new ATOM 0 HD1 TYR A 46 26.509 13.816 -0.516 1.00 0.00 H new ATOM 0 HD2 TYR A 46 30.500 12.339 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 46 25.620 11.826 -1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 46 29.606 10.361 -2.226 1.00 0.00 H new ATOM 0 HH TYR A 46 26.136 9.673 -2.315 1.00 0.00 H new ATOM 636 N SER A 47 28.376 17.515 0.714 1.00 0.00 N ATOM 637 CA SER A 47 28.424 18.593 1.750 1.00 0.00 C ATOM 638 C SER A 47 29.092 18.149 3.099 1.00 0.00 C ATOM 639 O SER A 47 29.034 16.977 3.487 1.00 0.00 O ATOM 640 CB SER A 47 26.984 19.118 1.984 1.00 0.00 C ATOM 641 OG SER A 47 27.009 20.353 2.706 1.00 0.00 O ATOM 0 H SER A 47 27.431 17.228 0.458 1.00 0.00 H new ATOM 0 HA SER A 47 29.064 19.389 1.370 1.00 0.00 H new ATOM 0 HB2 SER A 47 26.483 19.260 1.026 1.00 0.00 H new ATOM 0 HB3 SER A 47 26.407 18.378 2.539 1.00 0.00 H new ATOM 0 HG SER A 47 26.120 20.533 3.077 1.00 0.00 H new ATOM 647 N ASP A 48 29.707 19.095 3.834 1.00 0.00 N ATOM 648 CA ASP A 48 30.362 18.805 5.148 1.00 0.00 C ATOM 649 C ASP A 48 29.427 18.199 6.261 1.00 0.00 C ATOM 650 O ASP A 48 29.832 17.166 6.804 1.00 0.00 O ATOM 651 CB ASP A 48 31.173 20.035 5.638 1.00 0.00 C ATOM 652 CG ASP A 48 32.396 20.381 4.784 1.00 0.00 C ATOM 653 OD1 ASP A 48 33.481 19.609 5.094 1.00 0.00 O ATOM 654 OD2 ASP A 48 32.385 21.248 3.917 1.00 0.00 O ATOM 0 H ASP A 48 29.770 20.072 3.549 1.00 0.00 H new ATOM 0 HA ASP A 48 31.055 17.987 4.952 1.00 0.00 H new ATOM 0 HB2 ASP A 48 30.511 20.901 5.667 1.00 0.00 H new ATOM 0 HB3 ASP A 48 31.502 19.851 6.661 1.00 0.00 H new ATOM 659 N PRO A 49 28.195 18.693 6.599 1.00 0.00 N ATOM 660 CA PRO A 49 27.224 17.923 7.428 1.00 0.00 C ATOM 661 C PRO A 49 26.654 16.588 6.841 1.00 0.00 C ATOM 662 O PRO A 49 26.271 15.724 7.629 1.00 0.00 O ATOM 663 CB PRO A 49 26.148 18.968 7.767 1.00 0.00 C ATOM 664 CG PRO A 49 26.262 20.062 6.709 1.00 0.00 C ATOM 665 CD PRO A 49 27.679 19.998 6.147 1.00 0.00 C ATOM 0 HA PRO A 49 27.729 17.503 8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 49 25.154 18.520 7.757 1.00 0.00 H new ATOM 0 HB3 PRO A 49 26.304 19.376 8.766 1.00 0.00 H new ATOM 0 HG2 PRO A 49 25.527 19.911 5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 49 26.065 21.041 7.145 1.00 0.00 H new ATOM 0 HD2 PRO A 49 27.679 20.070 5.059 1.00 0.00 H new ATOM 0 HD3 PRO A 49 28.292 20.818 6.520 1.00 0.00 H new ATOM 673 N MET A 50 26.629 16.374 5.508 1.00 0.00 N ATOM 674 CA MET A 50 26.439 15.013 4.915 1.00 0.00 C ATOM 675 C MET A 50 27.629 14.028 5.195 1.00 0.00 C ATOM 676 O MET A 50 27.393 12.919 5.680 1.00 0.00 O ATOM 677 CB MET A 50 26.098 15.193 3.410 1.00 0.00 C ATOM 678 CG MET A 50 25.665 13.915 2.661 1.00 0.00 C ATOM 679 SD MET A 50 24.174 13.200 3.382 1.00 0.00 S ATOM 680 CE MET A 50 22.895 14.116 2.508 1.00 0.00 C ATOM 0 H MET A 50 26.737 17.116 4.817 1.00 0.00 H new ATOM 0 HA MET A 50 25.605 14.514 5.409 1.00 0.00 H new ATOM 0 HB2 MET A 50 25.300 15.930 3.324 1.00 0.00 H new ATOM 0 HB3 MET A 50 26.971 15.608 2.906 1.00 0.00 H new ATOM 0 HG2 MET A 50 25.487 14.150 1.612 1.00 0.00 H new ATOM 0 HG3 MET A 50 26.472 13.183 2.691 1.00 0.00 H new ATOM 0 HE1 MET A 50 21.938 13.973 3.010 1.00 0.00 H new ATOM 0 HE2 MET A 50 23.147 15.176 2.502 1.00 0.00 H new ATOM 0 HE3 MET A 50 22.825 13.754 1.482 1.00 0.00 H new ATOM 690 N LYS A 51 28.891 14.441 4.957 1.00 0.00 N ATOM 691 CA LYS A 51 30.106 13.701 5.421 1.00 0.00 C ATOM 692 C LYS A 51 30.206 13.443 6.963 1.00 0.00 C ATOM 693 O LYS A 51 30.490 12.314 7.371 1.00 0.00 O ATOM 694 CB LYS A 51 31.380 14.411 4.877 1.00 0.00 C ATOM 695 CG LYS A 51 31.545 14.432 3.335 1.00 0.00 C ATOM 696 CD LYS A 51 32.854 15.073 2.828 1.00 0.00 C ATOM 697 CE LYS A 51 32.946 16.591 3.061 1.00 0.00 C ATOM 698 NZ LYS A 51 34.169 17.135 2.442 1.00 0.00 N ATOM 0 H LYS A 51 29.107 15.293 4.440 1.00 0.00 H new ATOM 0 HA LYS A 51 30.016 12.697 5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 51 31.378 15.440 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 51 32.255 13.924 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.492 13.408 2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.703 14.971 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 51 33.697 14.589 3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.953 14.874 1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.069 17.083 2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 51 32.948 16.801 4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 34.216 18.161 2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 35.003 16.678 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 34.151 16.951 1.419 1.00 0.00 H new ATOM 711 N ALA A 52 29.943 14.452 7.812 1.00 0.00 N ATOM 712 CA ALA A 52 29.845 14.270 9.285 1.00 0.00 C ATOM 713 C ALA A 52 28.611 13.499 9.870 1.00 0.00 C ATOM 714 O ALA A 52 28.670 13.106 11.038 1.00 0.00 O ATOM 715 CB ALA A 52 29.922 15.688 9.871 1.00 0.00 C ATOM 0 H ALA A 52 29.792 15.413 7.507 1.00 0.00 H new ATOM 0 HA ALA A 52 30.656 13.600 9.570 1.00 0.00 H new ATOM 0 HB1 ALA A 52 29.856 15.637 10.958 1.00 0.00 H new ATOM 0 HB2 ALA A 52 30.868 16.149 9.586 1.00 0.00 H new ATOM 0 HB3 ALA A 52 29.097 16.286 9.485 1.00 0.00 H new ATOM 721 N HIS A 53 27.521 13.263 9.109 1.00 0.00 N ATOM 722 CA HIS A 53 26.358 12.454 9.580 1.00 0.00 C ATOM 723 C HIS A 53 26.699 10.944 9.833 1.00 0.00 C ATOM 724 O HIS A 53 26.479 10.453 10.943 1.00 0.00 O ATOM 725 CB HIS A 53 25.183 12.694 8.588 1.00 0.00 C ATOM 726 CG HIS A 53 23.816 12.138 8.999 1.00 0.00 C ATOM 727 ND1 HIS A 53 23.415 10.826 8.790 1.00 0.00 N ATOM 728 CD2 HIS A 53 22.762 12.891 9.543 1.00 0.00 C ATOM 729 CE1 HIS A 53 22.128 10.907 9.252 1.00 0.00 C ATOM 730 NE2 HIS A 53 21.641 12.100 9.714 1.00 0.00 N ATOM 0 H HIS A 53 27.415 13.620 8.159 1.00 0.00 H new ATOM 0 HA HIS A 53 26.055 12.788 10.572 1.00 0.00 H new ATOM 0 HB2 HIS A 53 25.082 13.768 8.433 1.00 0.00 H new ATOM 0 HB3 HIS A 53 25.454 12.257 7.627 1.00 0.00 H new ATOM 0 HD2 HIS A 53 22.819 13.940 9.793 1.00 0.00 H new ATOM 0 HE1 HIS A 53 21.498 10.030 9.252 1.00 0.00 H new ATOM 0 HE2 HIS A 53 20.718 12.337 10.079 1.00 0.00 H new ATOM 738 N GLY A 54 27.245 10.227 8.831 1.00 0.00 N ATOM 739 CA GLY A 54 27.705 8.827 9.014 1.00 0.00 C ATOM 740 C GLY A 54 26.619 7.726 8.990 1.00 0.00 C ATOM 741 O GLY A 54 25.419 7.971 8.837 1.00 0.00 O ATOM 0 H GLY A 54 27.380 10.589 7.887 1.00 0.00 H new ATOM 0 HA2 GLY A 54 28.432 8.604 8.233 1.00 0.00 H new ATOM 0 HA3 GLY A 54 28.231 8.764 9.967 1.00 0.00 H new ATOM 745 N GLY A 55 27.076 6.473 9.123 1.00 0.00 N ATOM 746 CA GLY A 55 26.183 5.290 9.006 1.00 0.00 C ATOM 747 C GLY A 55 25.771 4.934 7.558 1.00 0.00 C ATOM 748 O GLY A 55 26.559 5.079 6.620 1.00 0.00 O ATOM 0 H GLY A 55 28.052 6.243 9.311 1.00 0.00 H new ATOM 0 HA2 GLY A 55 26.683 4.429 9.450 1.00 0.00 H new ATOM 0 HA3 GLY A 55 25.282 5.472 9.592 1.00 0.00 H new ATOM 752 N ASP A 56 24.537 4.442 7.389 1.00 0.00 N ATOM 753 CA ASP A 56 24.022 3.978 6.067 1.00 0.00 C ATOM 754 C ASP A 56 22.581 4.502 5.787 1.00 0.00 C ATOM 755 O ASP A 56 21.785 4.746 6.702 1.00 0.00 O ATOM 756 CB ASP A 56 24.056 2.426 5.981 1.00 0.00 C ATOM 757 CG ASP A 56 25.436 1.774 6.057 1.00 0.00 C ATOM 758 OD1 ASP A 56 26.148 1.935 4.910 1.00 0.00 O ATOM 759 OD2 ASP A 56 25.856 1.177 7.043 1.00 0.00 O ATOM 0 H ASP A 56 23.863 4.349 8.149 1.00 0.00 H new ATOM 0 HA ASP A 56 24.678 4.391 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 56 23.443 2.025 6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 56 23.586 2.125 5.045 1.00 0.00 H new ATOM 764 N TRP A 57 22.214 4.591 4.494 1.00 0.00 N ATOM 765 CA TRP A 57 20.822 4.900 4.063 1.00 0.00 C ATOM 766 C TRP A 57 19.859 3.679 4.207 1.00 0.00 C ATOM 767 O TRP A 57 19.458 3.018 3.244 1.00 0.00 O ATOM 768 CB TRP A 57 20.851 5.488 2.626 1.00 0.00 C ATOM 769 CG TRP A 57 21.341 6.935 2.524 1.00 0.00 C ATOM 770 CD1 TRP A 57 22.538 7.359 1.911 1.00 0.00 C ATOM 771 CD2 TRP A 57 20.777 8.075 3.075 1.00 0.00 C ATOM 772 NE1 TRP A 57 22.721 8.746 2.047 1.00 0.00 N ATOM 773 CE2 TRP A 57 21.633 9.164 2.788 1.00 0.00 C ATOM 774 CE3 TRP A 57 19.637 8.258 3.902 1.00 0.00 C ATOM 775 CZ2 TRP A 57 21.366 10.440 3.328 1.00 0.00 C ATOM 776 CZ3 TRP A 57 19.404 9.523 4.440 1.00 0.00 C ATOM 777 CH2 TRP A 57 20.259 10.597 4.162 1.00 0.00 C ATOM 0 H TRP A 57 22.862 4.453 3.719 1.00 0.00 H new ATOM 0 HA TRP A 57 20.407 5.653 4.733 1.00 0.00 H new ATOM 0 HB2 TRP A 57 21.491 4.860 2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 57 19.846 5.431 2.207 1.00 0.00 H new ATOM 0 HD1 TRP A 57 23.227 6.701 1.402 1.00 0.00 H new ATOM 0 HE1 TRP A 57 23.484 9.315 1.681 1.00 0.00 H new ATOM 0 HE3 TRP A 57 18.967 7.437 4.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 22.007 11.279 3.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.550 9.677 5.082 1.00 0.00 H new ATOM 0 HH2 TRP A 57 20.058 11.563 4.601 1.00 0.00 H new ATOM 788 N THR A 58 19.464 3.431 5.460 1.00 0.00 N ATOM 789 CA THR A 58 18.422 2.440 5.838 1.00 0.00 C ATOM 790 C THR A 58 16.970 2.918 5.464 1.00 0.00 C ATOM 791 O THR A 58 16.760 4.128 5.285 1.00 0.00 O ATOM 792 CB THR A 58 18.553 2.153 7.373 1.00 0.00 C ATOM 793 OG1 THR A 58 18.348 3.330 8.149 1.00 0.00 O ATOM 794 CG2 THR A 58 19.888 1.533 7.825 1.00 0.00 C ATOM 0 H THR A 58 19.861 3.917 6.264 1.00 0.00 H new ATOM 0 HA THR A 58 18.583 1.524 5.270 1.00 0.00 H new ATOM 0 HB THR A 58 17.772 1.412 7.545 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.435 3.114 9.101 1.00 0.00 H new ATOM 0 HG21 THR A 58 19.870 1.377 8.904 1.00 0.00 H new ATOM 0 HG22 THR A 58 20.034 0.577 7.322 1.00 0.00 H new ATOM 0 HG23 THR A 58 20.707 2.206 7.569 1.00 0.00 H new ATOM 802 N PRO A 59 15.917 2.049 5.372 1.00 0.00 N ATOM 803 CA PRO A 59 14.521 2.512 5.122 1.00 0.00 C ATOM 804 C PRO A 59 13.923 3.542 6.139 1.00 0.00 C ATOM 805 O PRO A 59 13.262 4.482 5.696 1.00 0.00 O ATOM 806 CB PRO A 59 13.741 1.193 4.959 1.00 0.00 C ATOM 807 CG PRO A 59 14.590 0.115 5.638 1.00 0.00 C ATOM 808 CD PRO A 59 16.038 0.581 5.479 1.00 0.00 C ATOM 0 HA PRO A 59 14.462 3.145 4.237 1.00 0.00 H new ATOM 0 HB2 PRO A 59 12.756 1.262 5.421 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.584 0.960 3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 59 14.324 0.010 6.690 1.00 0.00 H new ATOM 0 HG3 PRO A 59 14.437 -0.858 5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 59 16.650 0.290 6.333 1.00 0.00 H new ATOM 0 HD3 PRO A 59 16.503 0.151 4.592 1.00 0.00 H new ATOM 816 N GLU A 60 14.222 3.451 7.452 1.00 0.00 N ATOM 817 CA GLU A 60 13.963 4.561 8.421 1.00 0.00 C ATOM 818 C GLU A 60 14.722 5.906 8.121 1.00 0.00 C ATOM 819 O GLU A 60 14.077 6.957 8.093 1.00 0.00 O ATOM 820 CB GLU A 60 14.237 4.059 9.865 1.00 0.00 C ATOM 821 CG GLU A 60 13.598 4.944 10.971 1.00 0.00 C ATOM 822 CD GLU A 60 14.263 4.799 12.338 1.00 0.00 C ATOM 823 OE1 GLU A 60 14.094 3.825 13.067 1.00 0.00 O ATOM 824 OE2 GLU A 60 15.060 5.868 12.648 1.00 0.00 O ATOM 0 H GLU A 60 14.643 2.624 7.875 1.00 0.00 H new ATOM 0 HA GLU A 60 12.912 4.827 8.306 1.00 0.00 H new ATOM 0 HB2 GLU A 60 13.858 3.042 9.963 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.314 4.015 10.026 1.00 0.00 H new ATOM 0 HG2 GLU A 60 13.648 5.988 10.662 1.00 0.00 H new ATOM 0 HG3 GLU A 60 12.542 4.689 11.062 1.00 0.00 H new ATOM 831 N ALA A 61 16.051 5.889 7.880 1.00 0.00 N ATOM 832 CA ALA A 61 16.807 7.090 7.421 1.00 0.00 C ATOM 833 C ALA A 61 16.311 7.756 6.092 1.00 0.00 C ATOM 834 O ALA A 61 16.173 8.981 6.045 1.00 0.00 O ATOM 835 CB ALA A 61 18.294 6.693 7.353 1.00 0.00 C ATOM 0 H ALA A 61 16.630 5.057 7.994 1.00 0.00 H new ATOM 0 HA ALA A 61 16.631 7.883 8.148 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.884 7.547 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.633 6.381 8.341 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.419 5.870 6.650 1.00 0.00 H new ATOM 841 N LEU A 62 15.988 6.965 5.050 1.00 0.00 N ATOM 842 CA LEU A 62 15.265 7.458 3.841 1.00 0.00 C ATOM 843 C LEU A 62 13.806 7.973 4.099 1.00 0.00 C ATOM 844 O LEU A 62 13.473 9.052 3.609 1.00 0.00 O ATOM 845 CB LEU A 62 15.302 6.358 2.742 1.00 0.00 C ATOM 846 CG LEU A 62 16.691 6.000 2.143 1.00 0.00 C ATOM 847 CD1 LEU A 62 16.597 4.704 1.326 1.00 0.00 C ATOM 848 CD2 LEU A 62 17.257 7.121 1.252 1.00 0.00 C ATOM 0 H LEU A 62 16.215 5.971 5.014 1.00 0.00 H new ATOM 0 HA LEU A 62 15.795 8.349 3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 62 14.869 5.449 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 62 14.653 6.674 1.925 1.00 0.00 H new ATOM 0 HG LEU A 62 17.372 5.868 2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 62 17.576 4.463 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.266 3.890 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.882 4.837 0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 62 18.228 6.819 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.573 7.308 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.371 8.031 1.841 1.00 0.00 H new ATOM 860 N GLN A 63 12.952 7.283 4.890 1.00 0.00 N ATOM 861 CA GLN A 63 11.675 7.864 5.425 1.00 0.00 C ATOM 862 C GLN A 63 11.811 9.253 6.146 1.00 0.00 C ATOM 863 O GLN A 63 11.061 10.182 5.833 1.00 0.00 O ATOM 864 CB GLN A 63 10.989 6.823 6.362 1.00 0.00 C ATOM 865 CG GLN A 63 10.324 5.594 5.686 1.00 0.00 C ATOM 866 CD GLN A 63 8.975 5.837 5.007 1.00 0.00 C ATOM 867 OE1 GLN A 63 8.311 6.853 5.188 1.00 0.00 O ATOM 868 NE2 GLN A 63 8.510 4.896 4.222 1.00 0.00 N ATOM 0 H GLN A 63 13.116 6.319 5.179 1.00 0.00 H new ATOM 0 HA GLN A 63 11.058 8.075 4.552 1.00 0.00 H new ATOM 0 HB2 GLN A 63 11.736 6.458 7.067 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.228 7.342 6.944 1.00 0.00 H new ATOM 0 HG2 GLN A 63 11.015 5.199 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.192 4.819 6.441 1.00 0.00 H new ATOM 0 HE21 GLN A 63 9.054 4.048 4.065 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.604 5.012 3.768 1.00 0.00 H new ATOM 877 N GLU A 64 12.785 9.404 7.063 1.00 0.00 N ATOM 878 CA GLU A 64 13.156 10.709 7.683 1.00 0.00 C ATOM 879 C GLU A 64 13.663 11.786 6.661 1.00 0.00 C ATOM 880 O GLU A 64 13.038 12.842 6.530 1.00 0.00 O ATOM 881 CB GLU A 64 14.190 10.420 8.815 1.00 0.00 C ATOM 882 CG GLU A 64 13.643 9.660 10.051 1.00 0.00 C ATOM 883 CD GLU A 64 14.719 9.192 11.030 1.00 0.00 C ATOM 884 OE1 GLU A 64 15.247 10.221 11.750 1.00 0.00 O ATOM 885 OE2 GLU A 64 15.061 8.018 11.166 1.00 0.00 O ATOM 0 H GLU A 64 13.346 8.623 7.403 1.00 0.00 H new ATOM 0 HA GLU A 64 12.257 11.164 8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 64 15.012 9.843 8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.607 11.369 9.151 1.00 0.00 H new ATOM 0 HG2 GLU A 64 12.944 10.307 10.580 1.00 0.00 H new ATOM 0 HG3 GLU A 64 13.078 8.793 9.709 1.00 0.00 H new ATOM 892 N PHE A 65 14.768 11.527 5.934 1.00 0.00 N ATOM 893 CA PHE A 65 15.333 12.475 4.925 1.00 0.00 C ATOM 894 C PHE A 65 14.410 12.841 3.715 1.00 0.00 C ATOM 895 O PHE A 65 14.383 14.003 3.309 1.00 0.00 O ATOM 896 CB PHE A 65 16.701 11.887 4.481 1.00 0.00 C ATOM 897 CG PHE A 65 17.590 12.808 3.625 1.00 0.00 C ATOM 898 CD1 PHE A 65 18.316 13.844 4.223 1.00 0.00 C ATOM 899 CD2 PHE A 65 17.704 12.598 2.246 1.00 0.00 C ATOM 900 CE1 PHE A 65 19.127 14.671 3.449 1.00 0.00 C ATOM 901 CE2 PHE A 65 18.525 13.421 1.477 1.00 0.00 C ATOM 902 CZ PHE A 65 19.227 14.462 2.076 1.00 0.00 C ATOM 0 H PHE A 65 15.300 10.661 6.021 1.00 0.00 H new ATOM 0 HA PHE A 65 15.442 13.448 5.405 1.00 0.00 H new ATOM 0 HB2 PHE A 65 17.259 11.605 5.374 1.00 0.00 H new ATOM 0 HB3 PHE A 65 16.515 10.972 3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 65 18.247 14.003 5.289 1.00 0.00 H new ATOM 0 HD2 PHE A 65 17.154 11.796 1.776 1.00 0.00 H new ATOM 0 HE1 PHE A 65 19.678 15.475 3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 65 18.616 13.250 0.414 1.00 0.00 H new ATOM 0 HZ PHE A 65 19.850 15.108 1.476 1.00 0.00 H new ATOM 912 N LEU A 66 13.646 11.893 3.147 1.00 0.00 N ATOM 913 CA LEU A 66 12.613 12.207 2.116 1.00 0.00 C ATOM 914 C LEU A 66 11.289 12.853 2.659 1.00 0.00 C ATOM 915 O LEU A 66 10.581 13.480 1.869 1.00 0.00 O ATOM 916 CB LEU A 66 12.361 10.961 1.217 1.00 0.00 C ATOM 917 CG LEU A 66 13.599 10.293 0.549 1.00 0.00 C ATOM 918 CD1 LEU A 66 13.187 9.038 -0.234 1.00 0.00 C ATOM 919 CD2 LEU A 66 14.378 11.258 -0.359 1.00 0.00 C ATOM 0 H LEU A 66 13.715 10.902 3.376 1.00 0.00 H new ATOM 0 HA LEU A 66 13.031 13.006 1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.857 10.207 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.668 11.251 0.427 1.00 0.00 H new ATOM 0 HG LEU A 66 14.270 10.004 1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.069 8.589 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.725 8.321 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.474 9.312 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.230 10.738 -0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.724 11.617 -1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.733 12.104 0.229 1.00 0.00 H new ATOM 931 N THR A 67 10.973 12.787 3.974 1.00 0.00 N ATOM 932 CA THR A 67 10.001 13.713 4.633 1.00 0.00 C ATOM 933 C THR A 67 10.495 15.204 4.678 1.00 0.00 C ATOM 934 O THR A 67 9.739 16.091 4.274 1.00 0.00 O ATOM 935 CB THR A 67 9.629 13.171 6.051 1.00 0.00 C ATOM 936 OG1 THR A 67 9.174 11.823 5.996 1.00 0.00 O ATOM 937 CG2 THR A 67 8.489 13.937 6.731 1.00 0.00 C ATOM 0 H THR A 67 11.377 12.099 4.610 1.00 0.00 H new ATOM 0 HA THR A 67 9.101 13.734 4.019 1.00 0.00 H new ATOM 0 HB THR A 67 10.555 13.283 6.615 1.00 0.00 H new ATOM 0 HG1 THR A 67 9.924 11.217 6.172 1.00 0.00 H new ATOM 0 HG21 THR A 67 8.291 13.501 7.710 1.00 0.00 H new ATOM 0 HG22 THR A 67 8.774 14.982 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 67 7.591 13.874 6.117 1.00 0.00 H new ATOM 945 N ASN A 68 11.724 15.496 5.162 1.00 0.00 N ATOM 946 CA ASN A 68 12.338 16.849 5.049 1.00 0.00 C ATOM 947 C ASN A 68 13.906 16.715 4.981 1.00 0.00 C ATOM 948 O ASN A 68 14.499 16.334 5.998 1.00 0.00 O ATOM 949 CB ASN A 68 11.858 17.764 6.212 1.00 0.00 C ATOM 950 CG ASN A 68 12.209 19.251 6.036 1.00 0.00 C ATOM 951 OD1 ASN A 68 13.351 19.637 5.804 1.00 0.00 O ATOM 952 ND2 ASN A 68 11.256 20.142 6.153 1.00 0.00 N ATOM 0 H ASN A 68 12.315 14.814 5.637 1.00 0.00 H new ATOM 0 HA ASN A 68 12.013 17.328 4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 68 10.777 17.668 6.312 1.00 0.00 H new ATOM 0 HB3 ASN A 68 12.297 17.407 7.144 1.00 0.00 H new ATOM 0 HD21 ASN A 68 11.470 21.134 6.051 1.00 0.00 H new ATOM 0 HD22 ASN A 68 10.300 19.844 6.346 1.00 0.00 H new ATOM 959 N PRO A 69 14.627 17.039 3.864 1.00 0.00 N ATOM 960 CA PRO A 69 16.104 16.841 3.787 1.00 0.00 C ATOM 961 C PRO A 69 16.989 17.843 4.592 1.00 0.00 C ATOM 962 O PRO A 69 17.880 17.415 5.331 1.00 0.00 O ATOM 963 CB PRO A 69 16.350 16.826 2.267 1.00 0.00 C ATOM 964 CG PRO A 69 15.221 17.652 1.651 1.00 0.00 C ATOM 965 CD PRO A 69 14.021 17.401 2.564 1.00 0.00 C ATOM 0 HA PRO A 69 16.418 15.926 4.289 1.00 0.00 H new ATOM 0 HB2 PRO A 69 17.323 17.253 2.025 1.00 0.00 H new ATOM 0 HB3 PRO A 69 16.344 15.807 1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 69 15.478 18.711 1.615 1.00 0.00 H new ATOM 0 HG3 PRO A 69 15.013 17.339 0.628 1.00 0.00 H new ATOM 0 HD2 PRO A 69 13.393 18.288 2.650 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.390 16.599 2.181 1.00 0.00 H new ATOM 973 N LYS A 70 16.733 19.155 4.461 1.00 0.00 N ATOM 974 CA LYS A 70 17.462 20.223 5.210 1.00 0.00 C ATOM 975 C LYS A 70 17.183 20.325 6.749 1.00 0.00 C ATOM 976 O LYS A 70 18.083 20.744 7.481 1.00 0.00 O ATOM 977 CB LYS A 70 17.256 21.577 4.475 1.00 0.00 C ATOM 978 CG LYS A 70 17.984 21.691 3.112 1.00 0.00 C ATOM 979 CD LYS A 70 17.683 23.010 2.377 1.00 0.00 C ATOM 980 CE LYS A 70 18.453 23.108 1.051 1.00 0.00 C ATOM 981 NZ LYS A 70 18.077 24.338 0.328 1.00 0.00 N ATOM 0 H LYS A 70 16.015 19.518 3.834 1.00 0.00 H new ATOM 0 HA LYS A 70 18.512 19.932 5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 70 16.189 21.729 4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 70 17.600 22.383 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 70 19.059 21.608 3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 70 17.691 20.854 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 70 16.613 23.083 2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 70 17.949 23.852 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 70 19.526 23.106 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 70 18.239 22.236 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 18.606 24.390 -0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 17.057 24.324 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 18.303 25.168 0.913 1.00 0.00 H new ATOM 994 N ALA A 71 16.006 19.920 7.267 1.00 0.00 N ATOM 995 CA ALA A 71 15.833 19.630 8.720 1.00 0.00 C ATOM 996 C ALA A 71 16.622 18.392 9.273 1.00 0.00 C ATOM 997 O ALA A 71 17.174 18.474 10.372 1.00 0.00 O ATOM 998 CB ALA A 71 14.323 19.500 8.989 1.00 0.00 C ATOM 0 H ALA A 71 15.161 19.785 6.712 1.00 0.00 H new ATOM 0 HA ALA A 71 16.276 20.462 9.267 1.00 0.00 H new ATOM 0 HB1 ALA A 71 14.159 19.287 10.045 1.00 0.00 H new ATOM 0 HB2 ALA A 71 13.825 20.433 8.725 1.00 0.00 H new ATOM 0 HB3 ALA A 71 13.915 18.688 8.387 1.00 0.00 H new ATOM 1004 N VAL A 72 16.690 17.266 8.531 1.00 0.00 N ATOM 1005 CA VAL A 72 17.494 16.066 8.927 1.00 0.00 C ATOM 1006 C VAL A 72 19.038 16.306 8.791 1.00 0.00 C ATOM 1007 O VAL A 72 19.755 16.158 9.785 1.00 0.00 O ATOM 1008 CB VAL A 72 16.953 14.788 8.190 1.00 0.00 C ATOM 1009 CG1 VAL A 72 17.812 13.514 8.387 1.00 0.00 C ATOM 1010 CG2 VAL A 72 15.515 14.419 8.623 1.00 0.00 C ATOM 0 H VAL A 72 16.197 17.153 7.645 1.00 0.00 H new ATOM 0 HA VAL A 72 17.360 15.883 9.993 1.00 0.00 H new ATOM 0 HB VAL A 72 16.990 15.084 7.142 1.00 0.00 H new ATOM 0 HG11 VAL A 72 17.362 12.684 7.843 1.00 0.00 H new ATOM 0 HG12 VAL A 72 18.819 13.692 8.009 1.00 0.00 H new ATOM 0 HG13 VAL A 72 17.860 13.268 9.448 1.00 0.00 H new ATOM 0 HG21 VAL A 72 15.190 13.529 8.084 1.00 0.00 H new ATOM 0 HG22 VAL A 72 15.497 14.221 9.695 1.00 0.00 H new ATOM 0 HG23 VAL A 72 14.843 15.247 8.396 1.00 0.00 H new ATOM 1020 N VAL A 73 19.555 16.659 7.596 1.00 0.00 N ATOM 1021 CA VAL A 73 20.980 17.070 7.430 1.00 0.00 C ATOM 1022 C VAL A 73 21.000 18.632 7.332 1.00 0.00 C ATOM 1023 O VAL A 73 20.743 19.206 6.267 1.00 0.00 O ATOM 1024 CB VAL A 73 21.664 16.352 6.216 1.00 0.00 C ATOM 1025 CG1 VAL A 73 23.143 16.774 6.045 1.00 0.00 C ATOM 1026 CG2 VAL A 73 21.650 14.807 6.297 1.00 0.00 C ATOM 0 H VAL A 73 19.016 16.670 6.730 1.00 0.00 H new ATOM 0 HA VAL A 73 21.577 16.758 8.287 1.00 0.00 H new ATOM 0 HB VAL A 73 21.059 16.670 5.367 1.00 0.00 H new ATOM 0 HG11 VAL A 73 23.574 16.251 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 73 23.197 17.850 5.876 1.00 0.00 H new ATOM 0 HG13 VAL A 73 23.701 16.520 6.946 1.00 0.00 H new ATOM 0 HG21 VAL A 73 22.143 14.392 5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 73 22.177 14.485 7.195 1.00 0.00 H new ATOM 0 HG23 VAL A 73 20.619 14.454 6.335 1.00 0.00 H new ATOM 1036 N LYS A 74 21.340 19.314 8.444 1.00 0.00 N ATOM 1037 CA LYS A 74 21.377 20.803 8.500 1.00 0.00 C ATOM 1038 C LYS A 74 22.609 21.380 7.722 1.00 0.00 C ATOM 1039 O LYS A 74 23.739 21.379 8.218 1.00 0.00 O ATOM 1040 CB LYS A 74 21.309 21.215 9.995 1.00 0.00 C ATOM 1041 CG LYS A 74 21.082 22.726 10.231 1.00 0.00 C ATOM 1042 CD LYS A 74 20.973 23.078 11.727 1.00 0.00 C ATOM 1043 CE LYS A 74 20.740 24.581 11.949 1.00 0.00 C ATOM 1044 NZ LYS A 74 20.638 24.873 13.391 1.00 0.00 N ATOM 0 H LYS A 74 21.595 18.862 9.322 1.00 0.00 H new ATOM 0 HA LYS A 74 20.520 21.240 7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 74 20.504 20.659 10.476 1.00 0.00 H new ATOM 0 HB3 LYS A 74 22.237 20.919 10.484 1.00 0.00 H new ATOM 0 HG2 LYS A 74 21.904 23.288 9.788 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.171 23.038 9.720 1.00 0.00 H new ATOM 0 HD2 LYS A 74 20.154 22.514 12.173 1.00 0.00 H new ATOM 0 HD3 LYS A 74 21.886 22.773 12.239 1.00 0.00 H new ATOM 0 HE2 LYS A 74 21.559 25.152 11.512 1.00 0.00 H new ATOM 0 HE3 LYS A 74 19.827 24.894 11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 20.481 25.892 13.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 19.842 24.342 13.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 21.520 24.592 13.865 1.00 0.00 H new ATOM 1057 N GLY A 75 22.367 21.825 6.479 1.00 0.00 N ATOM 1058 CA GLY A 75 23.447 22.115 5.491 1.00 0.00 C ATOM 1059 C GLY A 75 23.677 21.110 4.329 1.00 0.00 C ATOM 1060 O GLY A 75 24.760 21.117 3.732 1.00 0.00 O ATOM 0 H GLY A 75 21.427 21.997 6.121 1.00 0.00 H new ATOM 0 HA2 GLY A 75 23.240 23.090 5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 75 24.384 22.206 6.041 1.00 0.00 H new ATOM 1064 N THR A 76 22.680 20.291 3.948 1.00 0.00 N ATOM 1065 CA THR A 76 22.688 19.565 2.647 1.00 0.00 C ATOM 1066 C THR A 76 22.389 20.517 1.448 1.00 0.00 C ATOM 1067 O THR A 76 21.447 21.314 1.471 1.00 0.00 O ATOM 1068 CB THR A 76 21.744 18.324 2.670 1.00 0.00 C ATOM 1069 OG1 THR A 76 21.915 17.561 1.481 1.00 0.00 O ATOM 1070 CG2 THR A 76 20.234 18.578 2.799 1.00 0.00 C ATOM 0 H THR A 76 21.854 20.110 4.518 1.00 0.00 H new ATOM 0 HA THR A 76 23.698 19.185 2.497 1.00 0.00 H new ATOM 0 HB THR A 76 22.051 17.817 3.585 1.00 0.00 H new ATOM 0 HG1 THR A 76 21.320 16.782 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 76 19.704 17.626 2.801 1.00 0.00 H new ATOM 0 HG22 THR A 76 20.032 19.108 3.730 1.00 0.00 H new ATOM 0 HG23 THR A 76 19.893 19.181 1.957 1.00 0.00 H new ATOM 1078 N LYS A 77 23.155 20.357 0.361 1.00 0.00 N ATOM 1079 CA LYS A 77 22.790 20.934 -0.969 1.00 0.00 C ATOM 1080 C LYS A 77 21.599 20.261 -1.751 1.00 0.00 C ATOM 1081 O LYS A 77 21.280 20.708 -2.857 1.00 0.00 O ATOM 1082 CB LYS A 77 24.084 21.081 -1.820 1.00 0.00 C ATOM 1083 CG LYS A 77 24.881 19.792 -2.127 1.00 0.00 C ATOM 1084 CD LYS A 77 26.007 20.010 -3.151 1.00 0.00 C ATOM 1085 CE LYS A 77 26.887 18.762 -3.282 1.00 0.00 C ATOM 1086 NZ LYS A 77 27.909 18.965 -4.324 1.00 0.00 N ATOM 0 H LYS A 77 24.032 19.836 0.361 1.00 0.00 H new ATOM 0 HA LYS A 77 22.355 21.911 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 77 23.813 21.544 -2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 77 24.749 21.774 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 77 25.309 19.407 -1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 77 24.198 19.030 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 77 25.577 20.258 -4.121 1.00 0.00 H new ATOM 0 HD3 LYS A 77 26.619 20.859 -2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 77 27.368 18.546 -2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 77 26.270 17.898 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 28.725 18.350 -4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 27.508 18.730 -5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 28.216 19.959 -4.320 1.00 0.00 H new ATOM 1099 N MET A 78 20.894 19.254 -1.187 1.00 0.00 N ATOM 1100 CA MET A 78 19.618 18.741 -1.748 1.00 0.00 C ATOM 1101 C MET A 78 18.435 19.745 -1.517 1.00 0.00 C ATOM 1102 O MET A 78 17.726 19.697 -0.505 1.00 0.00 O ATOM 1103 CB MET A 78 19.380 17.312 -1.181 1.00 0.00 C ATOM 1104 CG MET A 78 18.053 16.674 -1.644 1.00 0.00 C ATOM 1105 SD MET A 78 18.153 14.865 -1.927 1.00 0.00 S ATOM 1106 CE MET A 78 16.510 14.503 -1.185 1.00 0.00 C ATOM 0 H MET A 78 21.189 18.775 -0.336 1.00 0.00 H new ATOM 0 HA MET A 78 19.677 18.659 -2.833 1.00 0.00 H new ATOM 0 HB2 MET A 78 20.207 16.669 -1.482 1.00 0.00 H new ATOM 0 HB3 MET A 78 19.391 17.356 -0.092 1.00 0.00 H new ATOM 0 HG2 MET A 78 17.286 16.872 -0.895 1.00 0.00 H new ATOM 0 HG3 MET A 78 17.731 17.158 -2.566 1.00 0.00 H new ATOM 0 HE1 MET A 78 16.385 13.425 -1.086 1.00 0.00 H new ATOM 0 HE2 MET A 78 16.445 14.968 -0.201 1.00 0.00 H new ATOM 0 HE3 MET A 78 15.725 14.901 -1.828 1.00 0.00 H new ATOM 1116 N ALA A 79 18.207 20.625 -2.508 1.00 0.00 N ATOM 1117 CA ALA A 79 17.067 21.576 -2.499 1.00 0.00 C ATOM 1118 C ALA A 79 15.738 20.927 -3.008 1.00 0.00 C ATOM 1119 O ALA A 79 15.293 21.147 -4.139 1.00 0.00 O ATOM 1120 CB ALA A 79 17.530 22.802 -3.310 1.00 0.00 C ATOM 0 H ALA A 79 18.800 20.702 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 79 16.809 21.883 -1.486 1.00 0.00 H new ATOM 0 HB1 ALA A 79 16.730 23.542 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 79 18.411 23.239 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 79 17.777 22.494 -4.326 1.00 0.00 H new ATOM 1126 N PHE A 80 15.108 20.120 -2.137 1.00 0.00 N ATOM 1127 CA PHE A 80 13.841 19.409 -2.448 1.00 0.00 C ATOM 1128 C PHE A 80 12.781 19.689 -1.335 1.00 0.00 C ATOM 1129 O PHE A 80 13.021 19.457 -0.143 1.00 0.00 O ATOM 1130 CB PHE A 80 14.156 17.893 -2.629 1.00 0.00 C ATOM 1131 CG PHE A 80 12.951 17.025 -3.039 1.00 0.00 C ATOM 1132 CD1 PHE A 80 12.405 17.129 -4.323 1.00 0.00 C ATOM 1133 CD2 PHE A 80 12.335 16.190 -2.100 1.00 0.00 C ATOM 1134 CE1 PHE A 80 11.254 16.421 -4.659 1.00 0.00 C ATOM 1135 CE2 PHE A 80 11.176 15.492 -2.435 1.00 0.00 C ATOM 1136 CZ PHE A 80 10.635 15.611 -3.712 1.00 0.00 C ATOM 0 H PHE A 80 15.457 19.938 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 80 13.406 19.773 -3.379 1.00 0.00 H new ATOM 0 HB2 PHE A 80 14.936 17.786 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 80 14.562 17.507 -1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 80 12.879 17.762 -5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 80 12.759 16.086 -1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 80 10.842 16.501 -5.654 1.00 0.00 H new ATOM 0 HE2 PHE A 80 10.697 14.858 -1.703 1.00 0.00 H new ATOM 0 HZ PHE A 80 9.734 15.074 -3.968 1.00 0.00 H new ATOM 1146 N ALA A 81 11.570 20.105 -1.748 1.00 0.00 N ATOM 1147 CA ALA A 81 10.383 20.124 -0.858 1.00 0.00 C ATOM 1148 C ALA A 81 9.839 18.680 -0.609 1.00 0.00 C ATOM 1149 O ALA A 81 9.277 18.048 -1.510 1.00 0.00 O ATOM 1150 CB ALA A 81 9.342 21.049 -1.518 1.00 0.00 C ATOM 0 H ALA A 81 11.382 20.435 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 81 10.637 20.507 0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 81 8.448 21.093 -0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 81 9.760 22.050 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 81 9.080 20.659 -2.502 1.00 0.00 H new ATOM 1156 N GLY A 82 10.068 18.155 0.608 1.00 0.00 N ATOM 1157 CA GLY A 82 9.832 16.720 0.923 1.00 0.00 C ATOM 1158 C GLY A 82 8.398 16.142 0.819 1.00 0.00 C ATOM 1159 O GLY A 82 7.410 16.841 0.588 1.00 0.00 O ATOM 0 H GLY A 82 10.417 18.699 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 82 10.470 16.132 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 82 10.181 16.547 1.941 1.00 0.00 H new ATOM 1163 N LEU A 83 8.318 14.816 0.975 1.00 0.00 N ATOM 1164 CA LEU A 83 7.077 14.032 0.744 1.00 0.00 C ATOM 1165 C LEU A 83 6.275 13.829 2.081 1.00 0.00 C ATOM 1166 O LEU A 83 6.719 13.013 2.900 1.00 0.00 O ATOM 1167 CB LEU A 83 7.471 12.660 0.114 1.00 0.00 C ATOM 1168 CG LEU A 83 8.046 12.651 -1.328 1.00 0.00 C ATOM 1169 CD1 LEU A 83 8.605 11.259 -1.674 1.00 0.00 C ATOM 1170 CD2 LEU A 83 7.001 13.055 -2.382 1.00 0.00 C ATOM 0 H LEU A 83 9.111 14.244 1.266 1.00 0.00 H new ATOM 0 HA LEU A 83 6.423 14.576 0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 83 8.207 12.193 0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 83 6.586 12.023 0.123 1.00 0.00 H new ATOM 0 HG LEU A 83 8.846 13.391 -1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 83 9.004 11.269 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.400 11.002 -0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 83 7.807 10.519 -1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 83 7.456 13.032 -3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 83 6.164 12.357 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.642 14.062 -2.171 1.00 0.00 H new ATOM 1182 N PRO A 84 5.099 14.477 2.351 1.00 0.00 N ATOM 1183 CA PRO A 84 4.290 14.204 3.578 1.00 0.00 C ATOM 1184 C PRO A 84 3.552 12.822 3.656 1.00 0.00 C ATOM 1185 O PRO A 84 3.480 12.235 4.741 1.00 0.00 O ATOM 1186 CB PRO A 84 3.343 15.420 3.614 1.00 0.00 C ATOM 1187 CG PRO A 84 3.175 15.839 2.152 1.00 0.00 C ATOM 1188 CD PRO A 84 4.545 15.573 1.527 1.00 0.00 C ATOM 0 HA PRO A 84 4.928 14.098 4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 84 2.384 15.160 4.062 1.00 0.00 H new ATOM 0 HB3 PRO A 84 3.764 16.230 4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 84 2.393 15.261 1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 84 2.896 16.889 2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.458 15.282 0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.179 16.459 1.560 1.00 0.00 H new ATOM 1196 N LYS A 85 3.042 12.290 2.530 1.00 0.00 N ATOM 1197 CA LYS A 85 2.334 10.986 2.476 1.00 0.00 C ATOM 1198 C LYS A 85 3.297 9.760 2.636 1.00 0.00 C ATOM 1199 O LYS A 85 4.270 9.597 1.891 1.00 0.00 O ATOM 1200 CB LYS A 85 1.564 10.914 1.123 1.00 0.00 C ATOM 1201 CG LYS A 85 0.142 11.524 1.068 1.00 0.00 C ATOM 1202 CD LYS A 85 0.009 13.063 1.138 1.00 0.00 C ATOM 1203 CE LYS A 85 -0.265 13.601 2.555 1.00 0.00 C ATOM 1204 NZ LYS A 85 -0.509 15.056 2.511 1.00 0.00 N ATOM 0 H LYS A 85 3.107 12.752 1.623 1.00 0.00 H new ATOM 0 HA LYS A 85 1.645 10.929 3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.171 11.410 0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.490 9.865 0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.329 11.190 0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.435 11.101 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.926 13.515 0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.799 13.379 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.129 13.093 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.585 13.387 3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.608 15.421 3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.291 15.528 2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -1.382 15.246 1.979 1.00 0.00 H new ATOM 1217 N ILE A 86 2.962 8.857 3.577 1.00 0.00 N ATOM 1218 CA ILE A 86 3.642 7.535 3.742 1.00 0.00 C ATOM 1219 C ILE A 86 3.658 6.607 2.476 1.00 0.00 C ATOM 1220 O ILE A 86 4.717 6.065 2.152 1.00 0.00 O ATOM 1221 CB ILE A 86 3.096 6.841 5.049 1.00 0.00 C ATOM 1222 CG1 ILE A 86 3.901 5.579 5.469 1.00 0.00 C ATOM 1223 CG2 ILE A 86 1.592 6.452 5.004 1.00 0.00 C ATOM 1224 CD1 ILE A 86 5.291 5.863 6.046 1.00 0.00 C ATOM 0 H ILE A 86 2.212 9.013 4.251 1.00 0.00 H new ATOM 0 HA ILE A 86 4.707 7.733 3.861 1.00 0.00 H new ATOM 0 HB ILE A 86 3.227 7.628 5.792 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.322 5.027 6.209 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.010 4.930 4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.309 5.982 5.946 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.989 7.347 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 86 1.421 5.754 4.185 1.00 0.00 H new ATOM 0 HD11 ILE A 86 5.775 4.922 6.309 1.00 0.00 H new ATOM 0 HD12 ILE A 86 5.894 6.385 5.303 1.00 0.00 H new ATOM 0 HD13 ILE A 86 5.195 6.484 6.937 1.00 0.00 H new ATOM 1236 N GLU A 87 2.528 6.449 1.757 1.00 0.00 N ATOM 1237 CA GLU A 87 2.469 5.697 0.468 1.00 0.00 C ATOM 1238 C GLU A 87 3.458 6.165 -0.650 1.00 0.00 C ATOM 1239 O GLU A 87 4.155 5.324 -1.211 1.00 0.00 O ATOM 1240 CB GLU A 87 0.993 5.581 -0.007 1.00 0.00 C ATOM 1241 CG GLU A 87 0.261 6.891 -0.411 1.00 0.00 C ATOM 1242 CD GLU A 87 -1.216 6.688 -0.733 1.00 0.00 C ATOM 1243 OE1 GLU A 87 -1.419 6.355 -2.042 1.00 0.00 O ATOM 1244 OE2 GLU A 87 -2.109 6.811 0.100 1.00 0.00 O ATOM 0 H GLU A 87 1.629 6.834 2.045 1.00 0.00 H new ATOM 0 HA GLU A 87 2.850 4.699 0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 87 0.967 4.905 -0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.420 5.108 0.791 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.352 7.614 0.400 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.758 7.323 -1.280 1.00 0.00 H new ATOM 1251 N ASP A 88 3.593 7.476 -0.924 1.00 0.00 N ATOM 1252 CA ASP A 88 4.664 8.021 -1.818 1.00 0.00 C ATOM 1253 C ASP A 88 6.132 7.674 -1.392 1.00 0.00 C ATOM 1254 O ASP A 88 6.924 7.252 -2.239 1.00 0.00 O ATOM 1255 CB ASP A 88 4.482 9.558 -1.969 1.00 0.00 C ATOM 1256 CG ASP A 88 3.192 10.004 -2.662 1.00 0.00 C ATOM 1257 OD1 ASP A 88 2.107 10.053 -2.089 1.00 0.00 O ATOM 1258 OD2 ASP A 88 3.388 10.328 -3.975 1.00 0.00 O ATOM 0 H ASP A 88 2.975 8.192 -0.542 1.00 0.00 H new ATOM 0 HA ASP A 88 4.534 7.520 -2.777 1.00 0.00 H new ATOM 0 HB2 ASP A 88 4.516 10.009 -0.977 1.00 0.00 H new ATOM 0 HB3 ASP A 88 5.330 9.953 -2.528 1.00 0.00 H new ATOM 1263 N ARG A 89 6.476 7.810 -0.096 1.00 0.00 N ATOM 1264 CA ARG A 89 7.779 7.340 0.460 1.00 0.00 C ATOM 1265 C ARG A 89 7.992 5.787 0.404 1.00 0.00 C ATOM 1266 O ARG A 89 9.013 5.342 -0.125 1.00 0.00 O ATOM 1267 CB ARG A 89 7.967 7.893 1.901 1.00 0.00 C ATOM 1268 CG ARG A 89 7.900 9.438 2.062 1.00 0.00 C ATOM 1269 CD ARG A 89 8.459 10.007 3.381 1.00 0.00 C ATOM 1270 NE ARG A 89 7.762 9.445 4.571 1.00 0.00 N ATOM 1271 CZ ARG A 89 6.707 9.968 5.189 1.00 0.00 C ATOM 1272 NH1 ARG A 89 6.158 11.106 4.866 1.00 0.00 N ATOM 1273 NH2 ARG A 89 6.191 9.300 6.174 1.00 0.00 N ATOM 0 H ARG A 89 5.869 8.245 0.599 1.00 0.00 H new ATOM 0 HA ARG A 89 8.554 7.742 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 89 7.203 7.449 2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 89 8.932 7.552 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 89 8.444 9.893 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 89 6.859 9.748 1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 89 9.525 9.787 3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 89 8.357 11.092 3.380 1.00 0.00 H new ATOM 0 HE ARG A 89 8.130 8.572 4.950 1.00 0.00 H new ATOM 0 HH11 ARG A 89 6.538 11.655 4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 89 5.349 11.447 5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 89 6.595 8.405 6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 89 5.381 9.670 6.672 1.00 0.00 H new ATOM 1287 N ALA A 90 7.043 4.970 0.904 1.00 0.00 N ATOM 1288 CA ALA A 90 7.064 3.490 0.745 1.00 0.00 C ATOM 1289 C ALA A 90 7.058 2.928 -0.716 1.00 0.00 C ATOM 1290 O ALA A 90 7.850 2.029 -1.007 1.00 0.00 O ATOM 1291 CB ALA A 90 5.884 2.953 1.570 1.00 0.00 C ATOM 0 H ALA A 90 6.238 5.311 1.430 1.00 0.00 H new ATOM 0 HA ALA A 90 8.032 3.138 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.849 1.866 1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.012 3.237 2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 90 4.953 3.375 1.191 1.00 0.00 H new ATOM 1297 N ASN A 91 6.230 3.464 -1.638 1.00 0.00 N ATOM 1298 CA ASN A 91 6.326 3.176 -3.099 1.00 0.00 C ATOM 1299 C ASN A 91 7.741 3.461 -3.717 1.00 0.00 C ATOM 1300 O ASN A 91 8.341 2.574 -4.331 1.00 0.00 O ATOM 1301 CB ASN A 91 5.230 3.977 -3.869 1.00 0.00 C ATOM 1302 CG ASN A 91 3.758 3.585 -3.703 1.00 0.00 C ATOM 1303 OD1 ASN A 91 3.387 2.496 -3.287 1.00 0.00 O ATOM 1304 ND2 ASN A 91 2.848 4.449 -4.079 1.00 0.00 N ATOM 0 H ASN A 91 5.476 4.108 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 91 6.163 2.104 -3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 91 5.325 5.023 -3.579 1.00 0.00 H new ATOM 0 HB3 ASN A 91 5.467 3.918 -4.931 1.00 0.00 H new ATOM 0 HD21 ASN A 91 1.859 4.206 -4.021 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.128 5.365 -4.430 1.00 0.00 H new ATOM 1311 N LEU A 92 8.277 4.684 -3.524 1.00 0.00 N ATOM 1312 CA LEU A 92 9.672 5.050 -3.896 1.00 0.00 C ATOM 1313 C LEU A 92 10.807 4.183 -3.252 1.00 0.00 C ATOM 1314 O LEU A 92 11.687 3.725 -3.981 1.00 0.00 O ATOM 1315 CB LEU A 92 9.798 6.570 -3.602 1.00 0.00 C ATOM 1316 CG LEU A 92 11.140 7.259 -3.947 1.00 0.00 C ATOM 1317 CD1 LEU A 92 11.491 7.186 -5.440 1.00 0.00 C ATOM 1318 CD2 LEU A 92 11.088 8.731 -3.519 1.00 0.00 C ATOM 0 H LEU A 92 7.757 5.454 -3.104 1.00 0.00 H new ATOM 0 HA LEU A 92 9.835 4.827 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.007 7.084 -4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 92 9.605 6.724 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 92 11.916 6.720 -3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 92 12.443 7.687 -5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 92 11.569 6.142 -5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 92 10.710 7.676 -6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 92 12.034 9.214 -3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 92 10.277 9.234 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 92 10.916 8.792 -2.444 1.00 0.00 H new ATOM 1330 N ILE A 93 10.790 3.926 -1.929 1.00 0.00 N ATOM 1331 CA ILE A 93 11.762 2.999 -1.261 1.00 0.00 C ATOM 1332 C ILE A 93 11.636 1.509 -1.758 1.00 0.00 C ATOM 1333 O ILE A 93 12.675 0.911 -2.040 1.00 0.00 O ATOM 1334 CB ILE A 93 11.753 3.214 0.298 1.00 0.00 C ATOM 1335 CG1 ILE A 93 12.201 4.655 0.711 1.00 0.00 C ATOM 1336 CG2 ILE A 93 12.637 2.193 1.066 1.00 0.00 C ATOM 1337 CD1 ILE A 93 11.764 5.099 2.116 1.00 0.00 C ATOM 0 H ILE A 93 10.115 4.343 -1.288 1.00 0.00 H new ATOM 0 HA ILE A 93 12.771 3.262 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 93 10.711 3.060 0.579 1.00 0.00 H new ATOM 0 HG12 ILE A 93 13.288 4.711 0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 93 11.805 5.364 -0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 93 12.585 2.399 2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 93 12.277 1.182 0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 93 13.670 2.281 0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 93 12.123 6.110 2.306 1.00 0.00 H new ATOM 0 HD12 ILE A 93 10.676 5.082 2.181 1.00 0.00 H new ATOM 0 HD13 ILE A 93 12.182 4.420 2.859 1.00 0.00 H new ATOM 1349 N ALA A 94 10.428 0.930 -1.956 1.00 0.00 N ATOM 1350 CA ALA A 94 10.256 -0.326 -2.747 1.00 0.00 C ATOM 1351 C ALA A 94 10.861 -0.331 -4.195 1.00 0.00 C ATOM 1352 O ALA A 94 11.532 -1.296 -4.571 1.00 0.00 O ATOM 1353 CB ALA A 94 8.754 -0.676 -2.768 1.00 0.00 C ATOM 0 H ALA A 94 9.557 1.306 -1.583 1.00 0.00 H new ATOM 0 HA ALA A 94 10.847 -1.088 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 94 8.602 -1.591 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA A 94 8.400 -0.823 -1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 94 8.197 0.139 -3.231 1.00 0.00 H new ATOM 1359 N TYR A 95 10.676 0.748 -4.985 1.00 0.00 N ATOM 1360 CA TYR A 95 11.420 0.953 -6.261 1.00 0.00 C ATOM 1361 C TYR A 95 12.978 1.054 -6.126 1.00 0.00 C ATOM 1362 O TYR A 95 13.682 0.345 -6.846 1.00 0.00 O ATOM 1363 CB TYR A 95 10.774 2.155 -7.006 1.00 0.00 C ATOM 1364 CG TYR A 95 11.300 2.408 -8.429 1.00 0.00 C ATOM 1365 CD1 TYR A 95 11.174 1.423 -9.417 1.00 0.00 C ATOM 1366 CD2 TYR A 95 11.943 3.611 -8.737 1.00 0.00 C ATOM 1367 CE1 TYR A 95 11.719 1.624 -10.681 1.00 0.00 C ATOM 1368 CE2 TYR A 95 12.461 3.820 -10.011 1.00 0.00 C ATOM 1369 CZ TYR A 95 12.361 2.822 -10.977 1.00 0.00 C ATOM 1370 OH TYR A 95 12.930 2.987 -12.212 1.00 0.00 O ATOM 0 H TYR A 95 10.018 1.496 -4.767 1.00 0.00 H new ATOM 0 HA TYR A 95 11.317 0.048 -6.859 1.00 0.00 H new ATOM 0 HB2 TYR A 95 9.697 1.992 -7.058 1.00 0.00 H new ATOM 0 HB3 TYR A 95 10.932 3.056 -6.413 1.00 0.00 H new ATOM 0 HD1 TYR A 95 10.652 0.504 -9.197 1.00 0.00 H new ATOM 0 HD2 TYR A 95 12.038 4.380 -7.984 1.00 0.00 H new ATOM 0 HE1 TYR A 95 11.644 0.851 -11.431 1.00 0.00 H new ATOM 0 HE2 TYR A 95 12.941 4.757 -10.251 1.00 0.00 H new ATOM 0 HH TYR A 95 13.674 2.357 -12.316 1.00 0.00 H new ATOM 1380 N LEU A 96 13.520 1.882 -5.217 1.00 0.00 N ATOM 1381 CA LEU A 96 14.987 1.938 -4.938 1.00 0.00 C ATOM 1382 C LEU A 96 15.630 0.658 -4.285 1.00 0.00 C ATOM 1383 O LEU A 96 16.816 0.410 -4.507 1.00 0.00 O ATOM 1384 CB LEU A 96 15.279 3.230 -4.125 1.00 0.00 C ATOM 1385 CG LEU A 96 14.904 4.598 -4.771 1.00 0.00 C ATOM 1386 CD1 LEU A 96 15.143 5.751 -3.782 1.00 0.00 C ATOM 1387 CD2 LEU A 96 15.655 4.870 -6.085 1.00 0.00 C ATOM 0 H LEU A 96 12.970 2.530 -4.654 1.00 0.00 H new ATOM 0 HA LEU A 96 15.484 1.963 -5.908 1.00 0.00 H new ATOM 0 HB2 LEU A 96 14.752 3.153 -3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 96 16.345 3.248 -3.898 1.00 0.00 H new ATOM 0 HG LEU A 96 13.843 4.539 -5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 96 14.875 6.696 -4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 96 14.529 5.602 -2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 96 16.195 5.773 -3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 96 15.350 5.837 -6.485 1.00 0.00 H new ATOM 0 HD22 LEU A 96 16.728 4.878 -5.896 1.00 0.00 H new ATOM 0 HD23 LEU A 96 15.419 4.088 -6.807 1.00 0.00 H new ATOM 1399 N GLU A 97 14.871 -0.176 -3.544 1.00 0.00 N ATOM 1400 CA GLU A 97 15.229 -1.606 -3.278 1.00 0.00 C ATOM 1401 C GLU A 97 15.337 -2.517 -4.553 1.00 0.00 C ATOM 1402 O GLU A 97 16.287 -3.295 -4.660 1.00 0.00 O ATOM 1403 CB GLU A 97 14.207 -2.206 -2.269 1.00 0.00 C ATOM 1404 CG GLU A 97 14.320 -1.695 -0.813 1.00 0.00 C ATOM 1405 CD GLU A 97 13.204 -2.192 0.100 1.00 0.00 C ATOM 1406 OE1 GLU A 97 13.484 -3.408 0.646 1.00 0.00 O ATOM 1407 OE2 GLU A 97 12.171 -1.568 0.323 1.00 0.00 O ATOM 0 H GLU A 97 13.994 0.111 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 97 16.237 -1.593 -2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 97 13.201 -1.995 -2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 97 14.323 -3.290 -2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 97 15.280 -2.007 -0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 97 14.314 -0.605 -0.818 1.00 0.00 H new ATOM 1414 N GLY A 98 14.393 -2.426 -5.514 1.00 0.00 N ATOM 1415 CA GLY A 98 14.558 -3.040 -6.865 1.00 0.00 C ATOM 1416 C GLY A 98 15.680 -2.494 -7.790 1.00 0.00 C ATOM 1417 O GLY A 98 16.340 -3.279 -8.471 1.00 0.00 O ATOM 0 H GLY A 98 13.507 -1.936 -5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 98 14.731 -4.107 -6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 98 13.611 -2.937 -7.395 1.00 0.00 H new ATOM 1421 N GLN A 99 15.892 -1.168 -7.832 1.00 0.00 N ATOM 1422 CA GLN A 99 17.024 -0.541 -8.573 1.00 0.00 C ATOM 1423 C GLN A 99 18.334 -0.557 -7.714 1.00 0.00 C ATOM 1424 O GLN A 99 18.662 0.423 -7.034 1.00 0.00 O ATOM 1425 CB GLN A 99 16.624 0.903 -9.013 1.00 0.00 C ATOM 1426 CG GLN A 99 15.302 1.125 -9.803 1.00 0.00 C ATOM 1427 CD GLN A 99 15.196 0.626 -11.248 1.00 0.00 C ATOM 1428 OE1 GLN A 99 14.978 1.396 -12.181 1.00 0.00 O ATOM 1429 NE2 GLN A 99 15.236 -0.663 -11.481 1.00 0.00 N ATOM 0 H GLN A 99 15.291 -0.493 -7.358 1.00 0.00 H new ATOM 0 HA GLN A 99 17.235 -1.122 -9.471 1.00 0.00 H new ATOM 0 HB2 GLN A 99 16.574 1.516 -8.113 1.00 0.00 H new ATOM 0 HB3 GLN A 99 17.438 1.296 -9.622 1.00 0.00 H new ATOM 0 HG2 GLN A 99 14.499 0.655 -9.235 1.00 0.00 H new ATOM 0 HG3 GLN A 99 15.102 2.196 -9.812 1.00 0.00 H new ATOM 0 HE21 GLN A 99 15.416 -1.314 -10.717 1.00 0.00 H new ATOM 0 HE22 GLN A 99 15.087 -1.015 -12.427 1.00 0.00 H new ATOM 1438 N GLN A 100 19.080 -1.678 -7.742 1.00 0.00 N ATOM 1439 CA GLN A 100 20.382 -1.805 -7.035 1.00 0.00 C ATOM 1440 C GLN A 100 21.404 -2.513 -7.956 1.00 0.00 C ATOM 1441 O GLN A 100 22.248 -1.807 -8.563 1.00 0.00 O ATOM 1442 CB GLN A 100 20.240 -2.446 -5.622 1.00 0.00 C ATOM 1443 CG GLN A 100 19.406 -1.619 -4.598 1.00 0.00 C ATOM 1444 CD GLN A 100 19.563 -1.938 -3.108 1.00 0.00 C ATOM 1445 OE1 GLN A 100 18.643 -2.375 -2.426 1.00 0.00 O ATOM 1446 NE2 GLN A 100 20.701 -1.642 -2.527 1.00 0.00 N ATOM 1447 OXT GLN A 100 21.379 -3.759 -8.077 1.00 0.00 O ATOM 0 H GLN A 100 18.805 -2.519 -8.250 1.00 0.00 H new ATOM 0 HA GLN A 100 20.771 -0.808 -6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 100 19.781 -3.428 -5.731 1.00 0.00 H new ATOM 0 HB3 GLN A 100 21.237 -2.604 -5.211 1.00 0.00 H new ATOM 0 HG2 GLN A 100 19.653 -0.567 -4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 100 18.353 -1.737 -4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 100 21.476 -1.277 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 100 20.811 -1.776 -1.522 1.00 0.00 H new TER 1456 GLN A 100 HETATM 1457 FE HEC A 101 18.541 14.323 -3.948 1.00 0.00 FE HETATM 1458 CHA HEC A 101 21.389 13.607 -2.166 1.00 0.00 C HETATM 1459 CHB HEC A 101 17.497 11.264 -2.671 1.00 0.00 C HETATM 1460 CHC HEC A 101 15.551 15.060 -5.090 1.00 0.00 C HETATM 1461 CHD HEC A 101 19.703 16.958 -5.305 1.00 0.00 C HETATM 1462 NA HEC A 101 19.167 12.943 -2.627 1.00 0.00 N HETATM 1463 C1A HEC A 101 20.343 12.787 -2.047 1.00 0.00 C HETATM 1464 C2A HEC A 101 20.538 11.665 -1.304 1.00 0.00 C HETATM 1465 C3A HEC A 101 19.394 11.015 -1.411 1.00 0.00 C HETATM 1466 C4A HEC A 101 18.661 11.775 -2.265 1.00 0.00 C HETATM 1467 CMA HEC A 101 19.055 9.687 -0.700 1.00 0.00 C HETATM 1468 CAA HEC A 101 21.789 11.111 -0.572 1.00 0.00 C HETATM 1469 CBA HEC A 101 22.564 10.141 -1.503 1.00 0.00 C HETATM 1470 CGA HEC A 101 23.964 9.681 -1.090 1.00 0.00 C HETATM 1471 O1A HEC A 101 24.601 8.976 -1.911 1.00 0.00 O HETATM 1472 O2A HEC A 101 24.463 10.036 0.001 1.00 0.00 O HETATM 1473 NB HEC A 101 16.955 13.337 -3.933 1.00 0.00 N HETATM 1474 C1B HEC A 101 16.594 12.015 -3.540 1.00 0.00 C HETATM 1475 C2B HEC A 101 15.329 11.597 -3.941 1.00 0.00 C HETATM 1476 C3B HEC A 101 14.721 12.704 -4.495 1.00 0.00 C HETATM 1477 C4B HEC A 101 15.688 13.729 -4.459 1.00 0.00 C HETATM 1478 CMB HEC A 101 14.742 10.183 -3.804 1.00 0.00 C HETATM 1479 CAB HEC A 101 13.315 12.723 -5.138 1.00 0.00 C HETATM 1480 CBB HEC A 101 12.210 12.506 -4.088 1.00 0.00 C HETATM 1481 NC HEC A 101 17.746 15.795 -4.777 1.00 0.00 N HETATM 1482 C1C HEC A 101 16.555 15.930 -5.263 1.00 0.00 C HETATM 1483 C2C HEC A 101 16.386 17.010 -6.060 1.00 0.00 C HETATM 1484 C3C HEC A 101 17.607 17.533 -6.187 1.00 0.00 C HETATM 1485 C4C HEC A 101 18.379 16.745 -5.395 1.00 0.00 C HETATM 1486 CMC HEC A 101 15.145 17.546 -6.792 1.00 0.00 C HETATM 1487 CAC HEC A 101 18.024 18.744 -7.080 1.00 0.00 C HETATM 1488 CBC HEC A 101 17.241 20.047 -6.836 1.00 0.00 C HETATM 1489 ND HEC A 101 20.245 14.981 -3.902 1.00 0.00 N HETATM 1490 C1D HEC A 101 20.663 16.176 -4.509 1.00 0.00 C HETATM 1491 C2D HEC A 101 21.950 16.601 -4.142 1.00 0.00 C HETATM 1492 C3D HEC A 101 22.417 15.678 -3.231 1.00 0.00 C HETATM 1493 C4D HEC A 101 21.388 14.739 -3.093 1.00 0.00 C HETATM 1494 CMD HEC A 101 22.675 17.859 -4.628 1.00 0.00 C HETATM 1495 CAD HEC A 101 23.752 15.730 -2.464 1.00 0.00 C HETATM 1496 CBD HEC A 101 23.580 16.360 -1.063 1.00 0.00 C HETATM 1497 CGD HEC A 101 24.845 16.556 -0.221 1.00 0.00 C HETATM 1498 O1D HEC A 101 25.979 16.361 -0.710 1.00 0.00 O HETATM 1499 O2D HEC A 101 24.697 16.935 0.959 1.00 0.00 O HETATM 0 HMD3 HEC A 101 22.787 17.819 -5.712 1.00 0.00 H new HETATM 0 HMD2 HEC A 101 22.096 18.741 -4.355 1.00 0.00 H new HETATM 0 HMD1 HEC A 101 23.660 17.914 -4.163 1.00 0.00 H new HETATM 0 HMC3 HEC A 101 14.779 16.792 -7.489 1.00 0.00 H new HETATM 0 HMC2 HEC A 101 14.366 17.777 -6.066 1.00 0.00 H new HETATM 0 HMC1 HEC A 101 15.409 18.450 -7.341 1.00 0.00 H new HETATM 0 HMB3 HEC A 101 15.364 9.476 -4.354 1.00 0.00 H new HETATM 0 HMB2 HEC A 101 14.715 9.900 -2.752 1.00 0.00 H new HETATM 0 HMB1 HEC A 101 13.730 10.168 -4.209 1.00 0.00 H new HETATM 0 HMA3 HEC A 101 19.763 8.918 -1.009 1.00 0.00 H new HETATM 0 HMA2 HEC A 101 19.118 9.826 0.379 1.00 0.00 H new HETATM 0 HMA1 HEC A 101 18.045 9.378 -0.968 1.00 0.00 H new HETATM 0 HBD2 HEC A 101 23.103 17.332 -1.187 1.00 0.00 H new HETATM 0 HBD1 HEC A 101 22.890 15.736 -0.495 1.00 0.00 H new HETATM 0 HBC3 HEC A 101 16.181 19.876 -7.026 1.00 0.00 H new HETATM 0 HBC2 HEC A 101 17.378 20.366 -5.803 1.00 0.00 H new HETATM 0 HBC1 HEC A 101 17.609 20.824 -7.507 1.00 0.00 H new HETATM 0 HBB3 HEC A 101 12.354 11.541 -3.603 1.00 0.00 H new HETATM 0 HBB2 HEC A 101 12.257 13.298 -3.341 1.00 0.00 H new HETATM 0 HBB1 HEC A 101 11.236 12.526 -4.576 1.00 0.00 H new HETATM 0 HBA2 HEC A 101 21.950 9.250 -1.636 1.00 0.00 H new HETATM 0 HBA1 HEC A 101 22.648 10.618 -2.479 1.00 0.00 H new HETATM 0 HAD2 HEC A 101 24.154 14.722 -2.363 1.00 0.00 H new HETATM 0 HAD1 HEC A 101 24.479 16.307 -3.036 1.00 0.00 H new HETATM 0 HAA2 HEC A 101 22.437 11.933 -0.270 1.00 0.00 H new HETATM 0 HAA1 HEC A 101 21.488 10.592 0.338 1.00 0.00 H new HETATM 0 HHD HEC A 101 20.106 17.793 -5.878 1.00 0.00 H new HETATM 0 HHC HEC A 101 14.561 15.354 -5.440 1.00 0.00 H new HETATM 0 HHB HEC A 101 17.213 10.263 -2.347 1.00 0.00 H new HETATM 0 HHA HEC A 101 22.272 13.428 -1.553 1.00 0.00 H new HETATM 0 H2D HEC A 101 23.753 17.144 1.120 1.00 0.00 H new HETATM 0 H2A HEC A 101 25.217 10.640 -0.165 1.00 0.00 H new