USER MOD reduce.3.24.130724 H: found=0, std=0, add=759, rem=0, adj=16 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 31 ASN : amide:sc= 0.595 K(o=0.85,f=-1.5) USER MOD Set 1.2: A 99 GLN : amide:sc= 0.251 X(o=0.85,f=0.35) USER MOD Set 2.1: A 50 MET CE :methyl 163:sc= 0 (180deg=-0.0211) USER MOD Set 2.2: A 76 THR OG1 : rot 180:sc= 0.501 USER MOD Set 2.3: A 101 HEC O2D : rot -10:sc= 0.484 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+ 175:sc= 0 (180deg=-0.0174) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.0919 X(o=0.092,f=-0.4) USER MOD Single : A 37 THR OG1 : rot -16:sc= 0.00258 USER MOD Single : A 45 ASN : amide:sc= 0.0191 K(o=0.019,f=-1.3!) USER MOD Single : A 46 TYR OH : rot -41:sc= 1.39 USER MOD Single : A 47 SER OG : rot 176:sc= 1.15 USER MOD Single : A 51 LYS NZ :NH3+ -173:sc= 0.00962 (180deg=0.0086) USER MOD Single : A 53 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.29) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 63 GLN : amide:sc= 0.405 X(o=0.41,f=0) USER MOD Single : A 67 THR OG1 : rot 73:sc= 1.11 USER MOD Single : A 68 ASN : amide:sc= 0.473 K(o=0.47,f=-3.7!) USER MOD Single : A 70 LYS NZ :NH3+ -167:sc= 1.22 (180deg=1.09) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 143:sc= 0.838 (180deg=0.167) USER MOD Single : A 78 MET CE :methyl -176:sc= -0.0031 (180deg=-0.0421) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 ASN : amide:sc= 1.02 K(o=1,f=-5.3!) USER MOD Single : A 95 TYR OH : rot 165:sc= 0 USER MOD Single : A 100 GLN : amide:sc= 0.863 K(o=0.86,f=0) USER MOD Single : A 101 HEC O2A : rot -110:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.816 0.111 -0.226 1.00 0.00 N ATOM 2 CA MET A 1 1.812 0.882 0.567 1.00 0.00 C ATOM 3 C MET A 1 3.236 0.911 -0.070 1.00 0.00 C ATOM 4 O MET A 1 3.784 1.999 -0.252 1.00 0.00 O ATOM 5 CB MET A 1 1.764 0.388 2.039 1.00 0.00 C ATOM 6 CG MET A 1 2.580 1.226 3.048 1.00 0.00 C ATOM 7 SD MET A 1 2.059 2.958 3.065 1.00 0.00 S ATOM 8 CE MET A 1 0.588 2.876 4.104 1.00 0.00 C ATOM 0 H1 MET A 1 -0.105 0.135 0.256 1.00 0.00 H new ATOM 0 H2 MET A 1 0.723 0.534 -1.172 1.00 0.00 H new ATOM 0 H3 MET A 1 1.133 -0.875 -0.318 1.00 0.00 H new ATOM 0 HA MET A 1 1.538 1.937 0.559 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.724 0.371 2.365 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.125 -0.640 2.071 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.467 0.803 4.046 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.639 1.168 2.795 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.158 3.872 4.205 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.143 2.209 3.647 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.859 2.497 5.089 1.00 0.00 H new ATOM 19 N ALA A 2 3.836 -0.257 -0.368 1.00 0.00 N ATOM 20 CA ALA A 2 5.200 -0.356 -0.957 1.00 0.00 C ATOM 21 C ALA A 2 5.193 -0.973 -2.396 1.00 0.00 C ATOM 22 O ALA A 2 5.610 -2.114 -2.619 1.00 0.00 O ATOM 23 CB ALA A 2 6.045 -1.138 0.071 1.00 0.00 C ATOM 0 H ALA A 2 3.395 -1.163 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 2 5.640 0.627 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.063 -1.246 -0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.061 -0.596 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.608 -2.125 0.226 1.00 0.00 H new ATOM 29 N ASP A 3 4.723 -0.193 -3.385 1.00 0.00 N ATOM 30 CA ASP A 3 4.590 -0.633 -4.797 1.00 0.00 C ATOM 31 C ASP A 3 5.697 0.026 -5.708 1.00 0.00 C ATOM 32 O ASP A 3 5.686 1.256 -5.845 1.00 0.00 O ATOM 33 CB ASP A 3 3.144 -0.272 -5.237 1.00 0.00 C ATOM 34 CG ASP A 3 2.771 -0.763 -6.635 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.044 -0.139 -7.657 1.00 0.00 O ATOM 36 OD2 ASP A 3 2.135 -1.971 -6.612 1.00 0.00 O ATOM 0 H ASP A 3 4.421 0.769 -3.232 1.00 0.00 H new ATOM 0 HA ASP A 3 4.748 -1.707 -4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.442 -0.693 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.026 0.811 -5.201 1.00 0.00 H new ATOM 41 N PRO A 4 6.614 -0.719 -6.399 1.00 0.00 N ATOM 42 CA PRO A 4 7.629 -0.105 -7.307 1.00 0.00 C ATOM 43 C PRO A 4 7.139 0.542 -8.650 1.00 0.00 C ATOM 44 O PRO A 4 7.765 1.499 -9.114 1.00 0.00 O ATOM 45 CB PRO A 4 8.639 -1.254 -7.491 1.00 0.00 C ATOM 46 CG PRO A 4 7.871 -2.550 -7.233 1.00 0.00 C ATOM 47 CD PRO A 4 6.765 -2.180 -6.248 1.00 0.00 C ATOM 0 HA PRO A 4 8.038 0.801 -6.860 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.058 -1.245 -8.497 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.473 -1.152 -6.797 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.455 -2.950 -8.158 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.525 -3.318 -6.819 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.836 -2.702 -6.479 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.036 -2.448 -5.227 1.00 0.00 H new ATOM 55 N ALA A 5 6.023 0.076 -9.248 1.00 0.00 N ATOM 56 CA ALA A 5 5.346 0.779 -10.378 1.00 0.00 C ATOM 57 C ALA A 5 4.754 2.197 -10.054 1.00 0.00 C ATOM 58 O ALA A 5 4.954 3.136 -10.828 1.00 0.00 O ATOM 59 CB ALA A 5 4.292 -0.188 -10.948 1.00 0.00 C ATOM 0 H ALA A 5 5.562 -0.791 -8.970 1.00 0.00 H new ATOM 0 HA ALA A 5 6.106 1.024 -11.119 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.772 0.289 -11.779 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.783 -1.095 -11.300 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.573 -0.443 -10.169 1.00 0.00 H new ATOM 65 N ALA A 6 4.097 2.386 -8.893 1.00 0.00 N ATOM 66 CA ALA A 6 3.903 3.738 -8.299 1.00 0.00 C ATOM 67 C ALA A 6 5.204 4.498 -7.854 1.00 0.00 C ATOM 68 O ALA A 6 5.271 5.719 -8.005 1.00 0.00 O ATOM 69 CB ALA A 6 2.903 3.569 -7.144 1.00 0.00 C ATOM 0 H ALA A 6 3.691 1.628 -8.344 1.00 0.00 H new ATOM 0 HA ALA A 6 3.524 4.395 -9.082 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.725 4.535 -6.672 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.963 3.176 -7.531 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.311 2.876 -6.408 1.00 0.00 H new ATOM 75 N GLY A 7 6.252 3.813 -7.358 1.00 0.00 N ATOM 76 CA GLY A 7 7.576 4.442 -7.091 1.00 0.00 C ATOM 77 C GLY A 7 8.349 5.089 -8.266 1.00 0.00 C ATOM 78 O GLY A 7 8.928 6.160 -8.078 1.00 0.00 O ATOM 0 H GLY A 7 6.215 2.819 -7.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.429 5.210 -6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.220 3.680 -6.653 1.00 0.00 H new ATOM 82 N GLU A 8 8.347 4.480 -9.465 1.00 0.00 N ATOM 83 CA GLU A 8 8.885 5.124 -10.703 1.00 0.00 C ATOM 84 C GLU A 8 8.170 6.430 -11.196 1.00 0.00 C ATOM 85 O GLU A 8 8.862 7.369 -11.599 1.00 0.00 O ATOM 86 CB GLU A 8 9.093 4.064 -11.817 1.00 0.00 C ATOM 87 CG GLU A 8 7.836 3.405 -12.430 1.00 0.00 C ATOM 88 CD GLU A 8 8.156 2.339 -13.473 1.00 0.00 C ATOM 89 OE1 GLU A 8 8.298 1.100 -12.923 1.00 0.00 O ATOM 90 OE2 GLU A 8 8.274 2.568 -14.672 1.00 0.00 O ATOM 0 H GLU A 8 7.980 3.540 -9.615 1.00 0.00 H new ATOM 0 HA GLU A 8 9.856 5.524 -10.412 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.653 4.534 -12.626 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.723 3.272 -11.412 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.245 2.956 -11.632 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.218 4.177 -12.888 1.00 0.00 H new ATOM 97 N LYS A 9 6.826 6.537 -11.113 1.00 0.00 N ATOM 98 CA LYS A 9 6.117 7.852 -11.238 1.00 0.00 C ATOM 99 C LYS A 9 6.461 8.926 -10.148 1.00 0.00 C ATOM 100 O LYS A 9 6.663 10.094 -10.493 1.00 0.00 O ATOM 101 CB LYS A 9 4.592 7.663 -11.453 1.00 0.00 C ATOM 102 CG LYS A 9 3.766 6.989 -10.344 1.00 0.00 C ATOM 103 CD LYS A 9 2.244 6.954 -10.612 1.00 0.00 C ATOM 104 CE LYS A 9 1.418 8.091 -9.978 1.00 0.00 C ATOM 105 NZ LYS A 9 1.629 9.392 -10.642 1.00 0.00 N ATOM 0 H LYS A 9 6.205 5.742 -10.961 1.00 0.00 H new ATOM 0 HA LYS A 9 6.528 8.297 -12.144 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.160 8.647 -11.635 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.457 7.082 -12.365 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.123 5.968 -10.212 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.945 7.513 -9.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.085 6.974 -11.690 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.854 6.003 -10.250 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.360 7.833 -10.023 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.680 8.180 -8.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.988 10.100 -10.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.614 9.696 -10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.434 9.298 -11.659 1.00 0.00 H new ATOM 118 N VAL A 10 6.599 8.541 -8.864 1.00 0.00 N ATOM 119 CA VAL A 10 7.182 9.421 -7.796 1.00 0.00 C ATOM 120 C VAL A 10 8.682 9.830 -8.062 1.00 0.00 C ATOM 121 O VAL A 10 9.022 11.003 -7.874 1.00 0.00 O ATOM 122 CB VAL A 10 6.946 8.798 -6.375 1.00 0.00 C ATOM 123 CG1 VAL A 10 7.452 9.701 -5.226 1.00 0.00 C ATOM 124 CG2 VAL A 10 5.461 8.491 -6.059 1.00 0.00 C ATOM 0 H VAL A 10 6.316 7.621 -8.526 1.00 0.00 H new ATOM 0 HA VAL A 10 6.643 10.368 -7.829 1.00 0.00 H new ATOM 0 HB VAL A 10 7.516 7.870 -6.424 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.260 9.215 -4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.523 9.868 -5.339 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.930 10.657 -5.258 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.383 8.063 -5.060 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.881 9.413 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.073 7.781 -6.789 1.00 0.00 H new ATOM 134 N PHE A 11 9.556 8.922 -8.556 1.00 0.00 N ATOM 135 CA PHE A 11 10.897 9.292 -9.106 1.00 0.00 C ATOM 136 C PHE A 11 10.922 10.371 -10.259 1.00 0.00 C ATOM 137 O PHE A 11 11.950 11.029 -10.425 1.00 0.00 O ATOM 138 CB PHE A 11 11.657 7.983 -9.490 1.00 0.00 C ATOM 139 CG PHE A 11 13.190 8.128 -9.639 1.00 0.00 C ATOM 140 CD1 PHE A 11 13.748 8.557 -10.849 1.00 0.00 C ATOM 141 CD2 PHE A 11 14.036 7.880 -8.553 1.00 0.00 C ATOM 142 CE1 PHE A 11 15.114 8.818 -10.943 1.00 0.00 C ATOM 143 CE2 PHE A 11 15.404 8.123 -8.655 1.00 0.00 C ATOM 144 CZ PHE A 11 15.938 8.620 -9.840 1.00 0.00 C ATOM 0 H PHE A 11 9.362 7.921 -8.588 1.00 0.00 H new ATOM 0 HA PHE A 11 11.415 9.821 -8.306 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.452 7.228 -8.731 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.251 7.609 -10.430 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.116 8.687 -11.715 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.626 7.498 -7.630 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.533 9.174 -11.873 1.00 0.00 H new ATOM 0 HE2 PHE A 11 16.051 7.925 -7.813 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.991 8.852 -9.903 1.00 0.00 H new ATOM 154 N GLY A 12 9.817 10.636 -10.988 1.00 0.00 N ATOM 155 CA GLY A 12 9.627 11.908 -11.755 1.00 0.00 C ATOM 156 C GLY A 12 9.982 13.271 -11.090 1.00 0.00 C ATOM 157 O GLY A 12 10.528 14.151 -11.757 1.00 0.00 O ATOM 0 H GLY A 12 9.033 9.988 -11.068 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.216 11.828 -12.669 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.580 11.955 -12.054 1.00 0.00 H new ATOM 161 N LYS A 13 9.723 13.425 -9.781 1.00 0.00 N ATOM 162 CA LYS A 13 10.306 14.530 -8.954 1.00 0.00 C ATOM 163 C LYS A 13 11.868 14.493 -8.753 1.00 0.00 C ATOM 164 O LYS A 13 12.508 15.547 -8.709 1.00 0.00 O ATOM 165 CB LYS A 13 9.607 14.530 -7.565 1.00 0.00 C ATOM 166 CG LYS A 13 8.085 14.810 -7.547 1.00 0.00 C ATOM 167 CD LYS A 13 7.508 14.731 -6.119 1.00 0.00 C ATOM 168 CE LYS A 13 5.983 14.913 -6.026 1.00 0.00 C ATOM 169 NZ LYS A 13 5.260 13.701 -6.469 1.00 0.00 N ATOM 0 H LYS A 13 9.111 12.800 -9.256 1.00 0.00 H new ATOM 0 HA LYS A 13 10.122 15.445 -9.518 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.779 13.560 -7.099 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.097 15.276 -6.939 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.892 15.799 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.575 14.089 -8.186 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.771 13.764 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.988 15.493 -5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.706 15.147 -4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.680 15.762 -6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.235 13.861 -6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.505 13.493 -7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.531 12.896 -5.868 1.00 0.00 H new ATOM 182 N CYS A 14 12.466 13.299 -8.596 1.00 0.00 N ATOM 183 CA CYS A 14 13.932 13.113 -8.432 1.00 0.00 C ATOM 184 C CYS A 14 14.793 13.150 -9.750 1.00 0.00 C ATOM 185 O CYS A 14 15.934 13.622 -9.709 1.00 0.00 O ATOM 186 CB CYS A 14 14.117 11.773 -7.673 1.00 0.00 C ATOM 187 SG CYS A 14 12.881 11.454 -6.370 1.00 0.00 S ATOM 0 H CYS A 14 11.946 12.422 -8.578 1.00 0.00 H new ATOM 0 HA CYS A 14 14.316 13.972 -7.882 1.00 0.00 H new ATOM 0 HB2 CYS A 14 14.083 10.956 -8.394 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.110 11.761 -7.223 1.00 0.00 H new ATOM 192 N LYS A 15 14.272 12.651 -10.894 1.00 0.00 N ATOM 193 CA LYS A 15 15.048 12.438 -12.156 1.00 0.00 C ATOM 194 C LYS A 15 15.787 13.641 -12.829 1.00 0.00 C ATOM 195 O LYS A 15 16.847 13.437 -13.425 1.00 0.00 O ATOM 196 CB LYS A 15 14.164 11.661 -13.174 1.00 0.00 C ATOM 197 CG LYS A 15 13.029 12.441 -13.881 1.00 0.00 C ATOM 198 CD LYS A 15 12.208 11.549 -14.838 1.00 0.00 C ATOM 199 CE LYS A 15 11.074 12.283 -15.580 1.00 0.00 C ATOM 200 NZ LYS A 15 11.589 13.158 -16.652 1.00 0.00 N ATOM 0 H LYS A 15 13.292 12.380 -10.977 1.00 0.00 H new ATOM 0 HA LYS A 15 15.908 11.861 -11.818 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.819 11.251 -13.943 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.716 10.815 -12.653 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.365 12.871 -13.131 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.457 13.272 -14.441 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.882 11.110 -15.574 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.779 10.725 -14.268 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.388 11.552 -16.007 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.502 12.879 -14.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.794 13.632 -17.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.224 13.873 -16.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.113 12.586 -17.345 1.00 0.00 H new ATOM 213 N ALA A 16 15.255 14.875 -12.737 1.00 0.00 N ATOM 214 CA ALA A 16 15.986 16.102 -13.165 1.00 0.00 C ATOM 215 C ALA A 16 17.369 16.379 -12.476 1.00 0.00 C ATOM 216 O ALA A 16 18.294 16.858 -13.137 1.00 0.00 O ATOM 217 CB ALA A 16 15.004 17.276 -12.986 1.00 0.00 C ATOM 0 H ALA A 16 14.321 15.057 -12.371 1.00 0.00 H new ATOM 0 HA ALA A 16 16.290 15.960 -14.202 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.489 18.205 -13.286 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.122 17.110 -13.605 1.00 0.00 H new ATOM 0 HB3 ALA A 16 14.705 17.344 -11.940 1.00 0.00 H new ATOM 223 N CYS A 17 17.512 16.057 -11.178 1.00 0.00 N ATOM 224 CA CYS A 17 18.821 16.049 -10.481 1.00 0.00 C ATOM 225 C CYS A 17 19.566 14.668 -10.437 1.00 0.00 C ATOM 226 O CYS A 17 20.792 14.645 -10.588 1.00 0.00 O ATOM 227 CB CYS A 17 18.561 16.575 -9.058 1.00 0.00 C ATOM 228 SG CYS A 17 17.681 18.168 -9.037 1.00 0.00 S ATOM 0 H CYS A 17 16.729 15.795 -10.580 1.00 0.00 H new ATOM 0 HA CYS A 17 19.503 16.679 -11.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 17.979 15.838 -8.505 1.00 0.00 H new ATOM 0 HB3 CYS A 17 19.513 16.685 -8.538 1.00 0.00 H new ATOM 233 N HIS A 18 18.858 13.550 -10.168 1.00 0.00 N ATOM 234 CA HIS A 18 19.471 12.223 -9.879 1.00 0.00 C ATOM 235 C HIS A 18 19.285 11.197 -11.040 1.00 0.00 C ATOM 236 O HIS A 18 18.219 11.094 -11.653 1.00 0.00 O ATOM 237 CB HIS A 18 18.796 11.643 -8.611 1.00 0.00 C ATOM 238 CG HIS A 18 19.224 12.265 -7.291 1.00 0.00 C ATOM 239 ND1 HIS A 18 20.339 11.867 -6.599 1.00 0.00 N ATOM 240 CD2 HIS A 18 18.418 13.060 -6.480 1.00 0.00 C ATOM 241 CE1 HIS A 18 20.076 12.390 -5.371 1.00 0.00 C ATOM 242 NE2 HIS A 18 18.908 13.115 -5.164 1.00 0.00 N ATOM 0 H HIS A 18 17.838 13.536 -10.144 1.00 0.00 H new ATOM 0 HA HIS A 18 20.542 12.380 -9.747 1.00 0.00 H new ATOM 0 HB2 HIS A 18 17.717 11.757 -8.712 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.001 10.573 -8.570 1.00 0.00 H new ATOM 0 HD1 HIS A 18 21.144 11.327 -6.917 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.529 13.570 -6.820 1.00 0.00 H new ATOM 0 HE1 HIS A 18 20.773 12.242 -4.559 1.00 0.00 H new ATOM 250 N LYS A 19 20.316 10.370 -11.273 1.00 0.00 N ATOM 251 CA LYS A 19 20.324 9.375 -12.383 1.00 0.00 C ATOM 252 C LYS A 19 20.239 7.895 -11.879 1.00 0.00 C ATOM 253 O LYS A 19 20.739 7.527 -10.812 1.00 0.00 O ATOM 254 CB LYS A 19 21.613 9.616 -13.217 1.00 0.00 C ATOM 255 CG LYS A 19 21.645 10.923 -14.049 1.00 0.00 C ATOM 256 CD LYS A 19 23.011 11.147 -14.732 1.00 0.00 C ATOM 257 CE LYS A 19 23.100 12.412 -15.604 1.00 0.00 C ATOM 258 NZ LYS A 19 22.378 12.245 -16.883 1.00 0.00 N ATOM 0 H LYS A 19 21.166 10.363 -10.709 1.00 0.00 H new ATOM 0 HA LYS A 19 19.434 9.517 -12.996 1.00 0.00 H new ATOM 0 HB2 LYS A 19 22.466 9.619 -12.539 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.747 8.773 -13.895 1.00 0.00 H new ATOM 0 HG2 LYS A 19 20.863 10.888 -14.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 21.422 11.770 -13.400 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.781 11.199 -13.963 1.00 0.00 H new ATOM 0 HD3 LYS A 19 23.237 10.279 -15.352 1.00 0.00 H new ATOM 0 HE2 LYS A 19 22.684 13.260 -15.059 1.00 0.00 H new ATOM 0 HE3 LYS A 19 24.146 12.644 -15.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.460 13.117 -17.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 22.791 11.452 -17.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.375 12.049 -16.692 1.00 0.00 H new ATOM 271 N LEU A 20 19.640 7.023 -12.704 1.00 0.00 N ATOM 272 CA LEU A 20 19.648 5.537 -12.488 1.00 0.00 C ATOM 273 C LEU A 20 20.453 4.753 -13.590 1.00 0.00 C ATOM 274 O LEU A 20 20.135 3.601 -13.898 1.00 0.00 O ATOM 275 CB LEU A 20 18.160 5.077 -12.418 1.00 0.00 C ATOM 276 CG LEU A 20 17.294 5.630 -11.258 1.00 0.00 C ATOM 277 CD1 LEU A 20 15.820 5.274 -11.482 1.00 0.00 C ATOM 278 CD2 LEU A 20 17.739 5.131 -9.875 1.00 0.00 C ATOM 0 H LEU A 20 19.134 7.310 -13.542 1.00 0.00 H new ATOM 0 HA LEU A 20 20.169 5.309 -11.558 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.679 5.351 -13.357 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.147 3.989 -12.358 1.00 0.00 H new ATOM 0 HG LEU A 20 17.428 6.712 -11.265 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.222 5.668 -10.660 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.479 5.710 -12.421 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.710 4.190 -11.524 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.091 5.556 -9.109 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.674 4.043 -9.842 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.768 5.439 -9.691 1.00 0.00 H new ATOM 290 N ASP A 21 21.540 5.325 -14.147 1.00 0.00 N ATOM 291 CA ASP A 21 22.498 4.587 -15.028 1.00 0.00 C ATOM 292 C ASP A 21 23.982 4.952 -14.677 1.00 0.00 C ATOM 293 O ASP A 21 24.725 5.467 -15.522 1.00 0.00 O ATOM 294 CB ASP A 21 22.146 4.839 -16.526 1.00 0.00 C ATOM 295 CG ASP A 21 20.900 4.134 -17.062 1.00 0.00 C ATOM 296 OD1 ASP A 21 19.757 4.821 -16.774 1.00 0.00 O ATOM 297 OD2 ASP A 21 20.938 3.080 -17.690 1.00 0.00 O ATOM 0 H ASP A 21 21.787 6.305 -14.006 1.00 0.00 H new ATOM 0 HA ASP A 21 22.401 3.516 -14.849 1.00 0.00 H new ATOM 0 HB2 ASP A 21 22.020 5.912 -16.671 1.00 0.00 H new ATOM 0 HB3 ASP A 21 22.998 4.534 -17.133 1.00 0.00 H new ATOM 302 N GLY A 22 24.432 4.683 -13.431 1.00 0.00 N ATOM 303 CA GLY A 22 25.865 4.847 -13.030 1.00 0.00 C ATOM 304 C GLY A 22 26.439 6.273 -12.807 1.00 0.00 C ATOM 305 O GLY A 22 27.140 6.522 -11.826 1.00 0.00 O ATOM 0 H GLY A 22 23.830 4.350 -12.678 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.011 4.288 -12.106 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.475 4.365 -13.794 1.00 0.00 H new ATOM 309 N ASN A 23 26.179 7.179 -13.754 1.00 0.00 N ATOM 310 CA ASN A 23 26.730 8.561 -13.777 1.00 0.00 C ATOM 311 C ASN A 23 26.035 9.516 -12.752 1.00 0.00 C ATOM 312 O ASN A 23 24.859 9.358 -12.419 1.00 0.00 O ATOM 313 CB ASN A 23 26.576 9.109 -15.226 1.00 0.00 C ATOM 314 CG ASN A 23 27.482 8.470 -16.286 1.00 0.00 C ATOM 315 OD1 ASN A 23 28.640 8.836 -16.447 1.00 0.00 O ATOM 316 ND2 ASN A 23 27.003 7.508 -17.039 1.00 0.00 N ATOM 0 H ASN A 23 25.569 6.981 -14.547 1.00 0.00 H new ATOM 0 HA ASN A 23 27.778 8.522 -13.479 1.00 0.00 H new ATOM 0 HB2 ASN A 23 25.539 8.977 -15.535 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.769 10.182 -15.210 1.00 0.00 H new ATOM 0 HD21 ASN A 23 27.593 7.074 -17.749 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.040 7.194 -16.915 1.00 0.00 H new ATOM 323 N ASP A 24 26.770 10.528 -12.269 1.00 0.00 N ATOM 324 CA ASP A 24 26.249 11.501 -11.264 1.00 0.00 C ATOM 325 C ASP A 24 25.857 12.846 -11.958 1.00 0.00 C ATOM 326 O ASP A 24 26.639 13.389 -12.746 1.00 0.00 O ATOM 327 CB ASP A 24 27.314 11.710 -10.151 1.00 0.00 C ATOM 328 CG ASP A 24 27.829 10.472 -9.395 1.00 0.00 C ATOM 329 OD1 ASP A 24 26.864 9.529 -9.191 1.00 0.00 O ATOM 330 OD2 ASP A 24 28.992 10.339 -9.032 1.00 0.00 O ATOM 0 H ASP A 24 27.734 10.705 -12.552 1.00 0.00 H new ATOM 0 HA ASP A 24 25.345 11.105 -10.801 1.00 0.00 H new ATOM 0 HB2 ASP A 24 28.174 12.206 -10.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 26.897 12.399 -9.416 1.00 0.00 H new ATOM 335 N GLY A 25 24.652 13.379 -11.677 1.00 0.00 N ATOM 336 CA GLY A 25 24.174 14.643 -12.308 1.00 0.00 C ATOM 337 C GLY A 25 24.320 15.877 -11.395 1.00 0.00 C ATOM 338 O GLY A 25 25.435 16.274 -11.051 1.00 0.00 O ATOM 0 H GLY A 25 23.989 12.963 -11.022 1.00 0.00 H new ATOM 0 HA2 GLY A 25 24.731 14.814 -13.229 1.00 0.00 H new ATOM 0 HA3 GLY A 25 23.126 14.528 -12.586 1.00 0.00 H new ATOM 342 N VAL A 26 23.188 16.471 -10.988 1.00 0.00 N ATOM 343 CA VAL A 26 23.166 17.472 -9.867 1.00 0.00 C ATOM 344 C VAL A 26 23.240 16.750 -8.474 1.00 0.00 C ATOM 345 O VAL A 26 24.060 17.137 -7.639 1.00 0.00 O ATOM 346 CB VAL A 26 21.972 18.486 -9.996 1.00 0.00 C ATOM 347 CG1 VAL A 26 21.989 19.596 -8.918 1.00 0.00 C ATOM 348 CG2 VAL A 26 21.886 19.205 -11.365 1.00 0.00 C ATOM 0 H VAL A 26 22.274 16.290 -11.403 1.00 0.00 H new ATOM 0 HA VAL A 26 24.062 18.089 -9.943 1.00 0.00 H new ATOM 0 HB VAL A 26 21.106 17.836 -9.869 1.00 0.00 H new ATOM 0 HG11 VAL A 26 21.138 20.260 -9.066 1.00 0.00 H new ATOM 0 HG12 VAL A 26 21.928 19.143 -7.928 1.00 0.00 H new ATOM 0 HG13 VAL A 26 22.914 20.168 -8.999 1.00 0.00 H new ATOM 0 HG21 VAL A 26 21.034 19.885 -11.366 1.00 0.00 H new ATOM 0 HG22 VAL A 26 22.802 19.770 -11.537 1.00 0.00 H new ATOM 0 HG23 VAL A 26 21.761 18.466 -12.157 1.00 0.00 H new ATOM 358 N GLY A 27 22.425 15.702 -8.237 1.00 0.00 N ATOM 359 CA GLY A 27 22.708 14.708 -7.173 1.00 0.00 C ATOM 360 C GLY A 27 23.421 13.408 -7.659 1.00 0.00 C ATOM 361 O GLY A 27 23.487 13.156 -8.870 1.00 0.00 O ATOM 0 H GLY A 27 21.570 15.520 -8.763 1.00 0.00 H new ATOM 0 HA2 GLY A 27 23.327 15.181 -6.410 1.00 0.00 H new ATOM 0 HA3 GLY A 27 21.768 14.432 -6.695 1.00 0.00 H new ATOM 365 N PRO A 28 23.941 12.521 -6.761 1.00 0.00 N ATOM 366 CA PRO A 28 24.577 11.237 -7.176 1.00 0.00 C ATOM 367 C PRO A 28 23.589 10.166 -7.743 1.00 0.00 C ATOM 368 O PRO A 28 22.369 10.256 -7.573 1.00 0.00 O ATOM 369 CB PRO A 28 25.254 10.803 -5.858 1.00 0.00 C ATOM 370 CG PRO A 28 24.345 11.357 -4.762 1.00 0.00 C ATOM 371 CD PRO A 28 23.926 12.722 -5.298 1.00 0.00 C ATOM 0 HA PRO A 28 25.257 11.353 -8.020 1.00 0.00 H new ATOM 0 HB2 PRO A 28 25.338 9.718 -5.793 1.00 0.00 H new ATOM 0 HB3 PRO A 28 26.263 11.206 -5.778 1.00 0.00 H new ATOM 0 HG2 PRO A 28 23.483 10.712 -4.592 1.00 0.00 H new ATOM 0 HG3 PRO A 28 24.871 11.444 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.938 13.011 -4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 28 24.618 13.506 -4.991 1.00 0.00 H new ATOM 379 N HIS A 29 24.117 9.113 -8.387 1.00 0.00 N ATOM 380 CA HIS A 29 23.284 7.995 -8.909 1.00 0.00 C ATOM 381 C HIS A 29 22.518 7.215 -7.782 1.00 0.00 C ATOM 382 O HIS A 29 23.125 6.718 -6.824 1.00 0.00 O ATOM 383 CB HIS A 29 24.114 7.081 -9.858 1.00 0.00 C ATOM 384 CG HIS A 29 25.149 6.140 -9.232 1.00 0.00 C ATOM 385 ND1 HIS A 29 26.287 6.554 -8.547 1.00 0.00 N ATOM 386 CD2 HIS A 29 25.099 4.739 -9.321 1.00 0.00 C ATOM 387 CE1 HIS A 29 26.828 5.322 -8.272 1.00 0.00 C ATOM 388 NE2 HIS A 29 26.189 4.182 -8.682 1.00 0.00 N ATOM 0 H HIS A 29 25.116 9.004 -8.563 1.00 0.00 H new ATOM 0 HA HIS A 29 22.489 8.433 -9.513 1.00 0.00 H new ATOM 0 HB2 HIS A 29 23.414 6.473 -10.431 1.00 0.00 H new ATOM 0 HB3 HIS A 29 24.634 7.723 -10.569 1.00 0.00 H new ATOM 0 HD1 HIS A 29 26.619 7.491 -8.318 1.00 0.00 H new ATOM 0 HD2 HIS A 29 24.321 4.179 -9.817 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.760 5.252 -7.731 1.00 0.00 H new ATOM 396 N LEU A 30 21.181 7.134 -7.880 1.00 0.00 N ATOM 397 CA LEU A 30 20.344 6.413 -6.866 1.00 0.00 C ATOM 398 C LEU A 30 20.124 4.877 -7.098 1.00 0.00 C ATOM 399 O LEU A 30 19.445 4.243 -6.285 1.00 0.00 O ATOM 400 CB LEU A 30 19.023 7.202 -6.634 1.00 0.00 C ATOM 401 CG LEU A 30 19.133 8.598 -5.963 1.00 0.00 C ATOM 402 CD1 LEU A 30 17.756 9.281 -5.920 1.00 0.00 C ATOM 403 CD2 LEU A 30 19.702 8.568 -4.531 1.00 0.00 C ATOM 0 H LEU A 30 20.645 7.551 -8.641 1.00 0.00 H new ATOM 0 HA LEU A 30 20.931 6.401 -5.947 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.533 7.330 -7.599 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.365 6.585 -6.022 1.00 0.00 H new ATOM 0 HG LEU A 30 19.836 9.156 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.849 10.259 -5.447 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.379 9.404 -6.935 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.062 8.665 -5.347 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.746 9.583 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.059 7.959 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.705 8.141 -4.547 1.00 0.00 H new ATOM 415 N ASN A 31 20.779 4.244 -8.098 1.00 0.00 N ATOM 416 CA ASN A 31 20.990 2.769 -8.120 1.00 0.00 C ATOM 417 C ASN A 31 21.874 2.314 -6.916 1.00 0.00 C ATOM 418 O ASN A 31 23.025 2.747 -6.763 1.00 0.00 O ATOM 419 CB ASN A 31 21.697 2.325 -9.423 1.00 0.00 C ATOM 420 CG ASN A 31 20.942 2.395 -10.740 1.00 0.00 C ATOM 421 OD1 ASN A 31 19.730 2.566 -10.830 1.00 0.00 O ATOM 422 ND2 ASN A 31 21.679 2.259 -11.816 1.00 0.00 N ATOM 0 H ASN A 31 21.173 4.729 -8.904 1.00 0.00 H new ATOM 0 HA ASN A 31 20.004 2.309 -8.057 1.00 0.00 H new ATOM 0 HB2 ASN A 31 22.598 2.930 -9.529 1.00 0.00 H new ATOM 0 HB3 ASN A 31 22.020 1.293 -9.285 1.00 0.00 H new ATOM 0 HD21 ASN A 31 21.246 2.295 -12.739 1.00 0.00 H new ATOM 0 HD22 ASN A 31 22.685 2.117 -11.730 1.00 0.00 H new ATOM 429 N GLY A 32 21.298 1.488 -6.038 1.00 0.00 N ATOM 430 CA GLY A 32 21.994 1.018 -4.815 1.00 0.00 C ATOM 431 C GLY A 32 22.169 2.055 -3.690 1.00 0.00 C ATOM 432 O GLY A 32 23.248 2.126 -3.105 1.00 0.00 O ATOM 0 H GLY A 32 20.351 1.125 -6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.444 0.167 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.981 0.653 -5.101 1.00 0.00 H new ATOM 436 N VAL A 33 21.119 2.831 -3.377 1.00 0.00 N ATOM 437 CA VAL A 33 21.090 3.717 -2.172 1.00 0.00 C ATOM 438 C VAL A 33 20.568 3.025 -0.861 1.00 0.00 C ATOM 439 O VAL A 33 21.005 3.404 0.227 1.00 0.00 O ATOM 440 CB VAL A 33 20.390 5.075 -2.517 1.00 0.00 C ATOM 441 CG1 VAL A 33 18.855 4.988 -2.647 1.00 0.00 C ATOM 442 CG2 VAL A 33 20.744 6.198 -1.514 1.00 0.00 C ATOM 0 H VAL A 33 20.268 2.872 -3.937 1.00 0.00 H new ATOM 0 HA VAL A 33 22.124 3.942 -1.911 1.00 0.00 H new ATOM 0 HB VAL A 33 20.790 5.322 -3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.454 5.973 -2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.596 4.287 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.429 4.642 -1.705 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.232 7.117 -1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 33 20.429 5.904 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 33 21.821 6.366 -1.521 1.00 0.00 H new ATOM 452 N VAL A 34 19.656 2.033 -0.940 1.00 0.00 N ATOM 453 CA VAL A 34 19.047 1.362 0.249 1.00 0.00 C ATOM 454 C VAL A 34 20.115 0.445 0.942 1.00 0.00 C ATOM 455 O VAL A 34 20.511 -0.590 0.399 1.00 0.00 O ATOM 456 CB VAL A 34 17.737 0.594 -0.155 1.00 0.00 C ATOM 457 CG1 VAL A 34 17.013 -0.007 1.075 1.00 0.00 C ATOM 458 CG2 VAL A 34 16.691 1.457 -0.905 1.00 0.00 C ATOM 0 H VAL A 34 19.314 1.667 -1.829 1.00 0.00 H new ATOM 0 HA VAL A 34 18.742 2.110 0.981 1.00 0.00 H new ATOM 0 HB VAL A 34 18.102 -0.184 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 34 16.113 -0.529 0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.676 -0.709 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.739 0.793 1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.820 0.847 -1.145 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.387 2.291 -0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 34 17.129 1.841 -1.826 1.00 0.00 H new ATOM 468 N GLY A 35 20.615 0.875 2.112 1.00 0.00 N ATOM 469 CA GLY A 35 21.864 0.314 2.702 1.00 0.00 C ATOM 470 C GLY A 35 23.213 1.033 2.428 1.00 0.00 C ATOM 471 O GLY A 35 24.197 0.672 3.076 1.00 0.00 O ATOM 0 H GLY A 35 20.182 1.607 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 35 21.727 0.271 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 35 21.961 -0.714 2.352 1.00 0.00 H new ATOM 475 N ARG A 36 23.303 2.019 1.512 1.00 0.00 N ATOM 476 CA ARG A 36 24.581 2.724 1.202 1.00 0.00 C ATOM 477 C ARG A 36 24.975 3.776 2.284 1.00 0.00 C ATOM 478 O ARG A 36 24.122 4.495 2.809 1.00 0.00 O ATOM 479 CB ARG A 36 24.424 3.368 -0.204 1.00 0.00 C ATOM 480 CG ARG A 36 25.692 4.039 -0.801 1.00 0.00 C ATOM 481 CD ARG A 36 25.612 4.373 -2.304 1.00 0.00 C ATOM 482 NE ARG A 36 24.760 5.565 -2.594 1.00 0.00 N ATOM 483 CZ ARG A 36 24.221 5.847 -3.783 1.00 0.00 C ATOM 484 NH1 ARG A 36 24.149 4.999 -4.777 1.00 0.00 N ATOM 485 NH2 ARG A 36 23.744 7.040 -3.984 1.00 0.00 N ATOM 0 H ARG A 36 22.507 2.352 0.968 1.00 0.00 H new ATOM 0 HA ARG A 36 25.402 2.007 1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 36 24.087 2.597 -0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.634 4.117 -0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 36 25.890 4.959 -0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.544 3.380 -0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.618 4.551 -2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 36 25.216 3.511 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 36 24.576 6.212 -1.827 1.00 0.00 H new ATOM 0 HH11 ARG A 36 24.519 4.055 -4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.723 5.282 -5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.786 7.738 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.328 7.278 -4.884 1.00 0.00 H new ATOM 499 N THR A 37 26.285 3.915 2.556 1.00 0.00 N ATOM 500 CA THR A 37 26.835 4.928 3.510 1.00 0.00 C ATOM 501 C THR A 37 26.352 6.395 3.230 1.00 0.00 C ATOM 502 O THR A 37 26.239 6.820 2.073 1.00 0.00 O ATOM 503 CB THR A 37 28.393 4.795 3.502 1.00 0.00 C ATOM 504 OG1 THR A 37 28.782 3.466 3.836 1.00 0.00 O ATOM 505 CG2 THR A 37 29.143 5.687 4.506 1.00 0.00 C ATOM 0 H THR A 37 27.004 3.333 2.126 1.00 0.00 H new ATOM 0 HA THR A 37 26.445 4.719 4.506 1.00 0.00 H new ATOM 0 HB THR A 37 28.660 5.099 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 37 28.023 2.994 4.238 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.215 5.515 4.415 1.00 0.00 H new ATOM 0 HG22 THR A 37 28.925 6.734 4.296 1.00 0.00 H new ATOM 0 HG23 THR A 37 28.821 5.445 5.519 1.00 0.00 H new ATOM 513 N VAL A 38 26.073 7.168 4.297 1.00 0.00 N ATOM 514 CA VAL A 38 25.740 8.622 4.170 1.00 0.00 C ATOM 515 C VAL A 38 27.030 9.413 3.744 1.00 0.00 C ATOM 516 O VAL A 38 28.018 9.460 4.481 1.00 0.00 O ATOM 517 CB VAL A 38 25.043 9.202 5.448 1.00 0.00 C ATOM 518 CG1 VAL A 38 24.596 10.667 5.241 1.00 0.00 C ATOM 519 CG2 VAL A 38 23.778 8.431 5.893 1.00 0.00 C ATOM 0 H VAL A 38 26.068 6.823 5.257 1.00 0.00 H new ATOM 0 HA VAL A 38 24.994 8.744 3.385 1.00 0.00 H new ATOM 0 HB VAL A 38 25.811 9.110 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 38 24.117 11.033 6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 38 25.466 11.284 5.015 1.00 0.00 H new ATOM 0 HG13 VAL A 38 23.890 10.718 4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 38 23.360 8.900 6.784 1.00 0.00 H new ATOM 0 HG22 VAL A 38 23.039 8.451 5.092 1.00 0.00 H new ATOM 0 HG23 VAL A 38 24.042 7.397 6.117 1.00 0.00 H new ATOM 529 N ALA A 39 27.013 9.944 2.504 1.00 0.00 N ATOM 530 CA ALA A 39 28.241 10.241 1.707 1.00 0.00 C ATOM 531 C ALA A 39 28.994 8.958 1.208 1.00 0.00 C ATOM 532 O ALA A 39 30.115 8.660 1.629 1.00 0.00 O ATOM 533 CB ALA A 39 29.148 11.313 2.348 1.00 0.00 C ATOM 0 H ALA A 39 26.149 10.183 2.018 1.00 0.00 H new ATOM 0 HA ALA A 39 27.884 10.709 0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 39 30.020 11.477 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 39 28.593 12.245 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 39 29.472 10.974 3.332 1.00 0.00 H new ATOM 539 N GLY A 40 28.351 8.197 0.301 1.00 0.00 N ATOM 540 CA GLY A 40 28.855 6.863 -0.140 1.00 0.00 C ATOM 541 C GLY A 40 29.439 6.711 -1.563 1.00 0.00 C ATOM 542 O GLY A 40 30.204 5.772 -1.789 1.00 0.00 O ATOM 0 H GLY A 40 27.478 8.476 -0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 40 29.626 6.554 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 40 28.033 6.154 -0.045 1.00 0.00 H new ATOM 546 N VAL A 41 29.087 7.577 -2.529 1.00 0.00 N ATOM 547 CA VAL A 41 29.642 7.517 -3.917 1.00 0.00 C ATOM 548 C VAL A 41 31.027 8.249 -3.955 1.00 0.00 C ATOM 549 O VAL A 41 31.094 9.477 -4.087 1.00 0.00 O ATOM 550 CB VAL A 41 28.607 8.065 -4.965 1.00 0.00 C ATOM 551 CG1 VAL A 41 29.138 8.058 -6.419 1.00 0.00 C ATOM 552 CG2 VAL A 41 27.273 7.283 -4.980 1.00 0.00 C ATOM 0 H VAL A 41 28.419 8.334 -2.385 1.00 0.00 H new ATOM 0 HA VAL A 41 29.818 6.480 -4.204 1.00 0.00 H new ATOM 0 HB VAL A 41 28.441 9.089 -4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 41 28.372 8.449 -7.088 1.00 0.00 H new ATOM 0 HG12 VAL A 41 30.029 8.682 -6.484 1.00 0.00 H new ATOM 0 HG13 VAL A 41 29.388 7.038 -6.710 1.00 0.00 H new ATOM 0 HG21 VAL A 41 26.606 7.715 -5.726 1.00 0.00 H new ATOM 0 HG22 VAL A 41 27.466 6.239 -5.227 1.00 0.00 H new ATOM 0 HG23 VAL A 41 26.805 7.343 -3.997 1.00 0.00 H new ATOM 562 N ASP A 42 32.131 7.478 -3.887 1.00 0.00 N ATOM 563 CA ASP A 42 33.514 8.020 -4.022 1.00 0.00 C ATOM 564 C ASP A 42 33.790 8.496 -5.491 1.00 0.00 C ATOM 565 O ASP A 42 33.919 7.688 -6.416 1.00 0.00 O ATOM 566 CB ASP A 42 34.490 6.925 -3.518 1.00 0.00 C ATOM 567 CG ASP A 42 35.934 7.400 -3.357 1.00 0.00 C ATOM 568 OD1 ASP A 42 36.285 8.246 -2.542 1.00 0.00 O ATOM 569 OD2 ASP A 42 36.785 6.785 -4.223 1.00 0.00 O ATOM 0 H ASP A 42 32.099 6.469 -3.738 1.00 0.00 H new ATOM 0 HA ASP A 42 33.656 8.914 -3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 42 34.134 6.550 -2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 42 34.470 6.087 -4.215 1.00 0.00 H new ATOM 574 N GLY A 43 33.784 9.820 -5.692 1.00 0.00 N ATOM 575 CA GLY A 43 33.505 10.416 -7.027 1.00 0.00 C ATOM 576 C GLY A 43 32.655 11.703 -6.962 1.00 0.00 C ATOM 577 O GLY A 43 33.077 12.739 -7.479 1.00 0.00 O ATOM 0 H GLY A 43 33.967 10.505 -4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 43 34.451 10.639 -7.521 1.00 0.00 H new ATOM 0 HA3 GLY A 43 32.989 9.680 -7.644 1.00 0.00 H new ATOM 581 N PHE A 44 31.469 11.647 -6.326 1.00 0.00 N ATOM 582 CA PHE A 44 30.646 12.856 -6.059 1.00 0.00 C ATOM 583 C PHE A 44 31.184 13.660 -4.826 1.00 0.00 C ATOM 584 O PHE A 44 31.363 13.118 -3.730 1.00 0.00 O ATOM 585 CB PHE A 44 29.171 12.395 -5.874 1.00 0.00 C ATOM 586 CG PHE A 44 28.146 13.543 -5.809 1.00 0.00 C ATOM 587 CD1 PHE A 44 27.623 14.094 -6.983 1.00 0.00 C ATOM 588 CD2 PHE A 44 27.773 14.085 -4.575 1.00 0.00 C ATOM 589 CE1 PHE A 44 26.730 15.162 -6.923 1.00 0.00 C ATOM 590 CE2 PHE A 44 26.895 15.163 -4.514 1.00 0.00 C ATOM 591 CZ PHE A 44 26.369 15.696 -5.689 1.00 0.00 C ATOM 0 H PHE A 44 31.054 10.780 -5.985 1.00 0.00 H new ATOM 0 HA PHE A 44 30.705 13.547 -6.900 1.00 0.00 H new ATOM 0 HB2 PHE A 44 28.904 11.733 -6.698 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.099 11.808 -4.958 1.00 0.00 H new ATOM 0 HD1 PHE A 44 27.913 13.690 -7.942 1.00 0.00 H new ATOM 0 HD2 PHE A 44 28.169 13.664 -3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 44 26.319 15.575 -7.832 1.00 0.00 H new ATOM 0 HE2 PHE A 44 26.622 15.585 -3.558 1.00 0.00 H new ATOM 0 HZ PHE A 44 25.679 16.526 -5.642 1.00 0.00 H new ATOM 601 N ASN A 45 31.388 14.975 -5.001 1.00 0.00 N ATOM 602 CA ASN A 45 31.788 15.896 -3.910 1.00 0.00 C ATOM 603 C ASN A 45 30.587 16.299 -2.987 1.00 0.00 C ATOM 604 O ASN A 45 29.851 17.247 -3.266 1.00 0.00 O ATOM 605 CB ASN A 45 32.552 17.084 -4.561 1.00 0.00 C ATOM 606 CG ASN A 45 31.815 17.967 -5.588 1.00 0.00 C ATOM 607 OD1 ASN A 45 31.484 17.535 -6.687 1.00 0.00 O ATOM 608 ND2 ASN A 45 31.543 19.212 -5.282 1.00 0.00 N ATOM 0 H ASN A 45 31.281 15.437 -5.904 1.00 0.00 H new ATOM 0 HA ASN A 45 32.462 15.401 -3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 45 32.900 17.733 -3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 45 33.438 16.679 -5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 45 31.062 19.809 -5.954 1.00 0.00 H new ATOM 0 HD22 ASN A 45 31.813 19.584 -4.371 1.00 0.00 H new ATOM 615 N TYR A 46 30.394 15.561 -1.882 1.00 0.00 N ATOM 616 CA TYR A 46 29.260 15.785 -0.936 1.00 0.00 C ATOM 617 C TYR A 46 29.438 17.026 0.009 1.00 0.00 C ATOM 618 O TYR A 46 30.551 17.504 0.251 1.00 0.00 O ATOM 619 CB TYR A 46 29.079 14.480 -0.100 1.00 0.00 C ATOM 620 CG TYR A 46 28.489 13.266 -0.839 1.00 0.00 C ATOM 621 CD1 TYR A 46 27.104 13.133 -0.978 1.00 0.00 C ATOM 622 CD2 TYR A 46 29.326 12.266 -1.342 1.00 0.00 C ATOM 623 CE1 TYR A 46 26.565 12.003 -1.587 1.00 0.00 C ATOM 624 CE2 TYR A 46 28.785 11.142 -1.961 1.00 0.00 C ATOM 625 CZ TYR A 46 27.404 10.998 -2.066 1.00 0.00 C ATOM 626 OH TYR A 46 26.893 9.839 -2.597 1.00 0.00 O ATOM 0 H TYR A 46 31.009 14.794 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 46 28.373 16.015 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 46 30.051 14.195 0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 46 28.436 14.707 0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 46 26.450 13.910 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 46 30.397 12.366 -1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 46 25.494 11.905 -1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 46 29.438 10.380 -2.361 1.00 0.00 H new ATOM 0 HH TYR A 46 26.128 9.543 -2.061 1.00 0.00 H new ATOM 636 N SER A 47 28.323 17.516 0.595 1.00 0.00 N ATOM 637 CA SER A 47 28.365 18.568 1.657 1.00 0.00 C ATOM 638 C SER A 47 29.051 18.105 2.991 1.00 0.00 C ATOM 639 O SER A 47 29.023 16.923 3.351 1.00 0.00 O ATOM 640 CB SER A 47 26.918 19.060 1.923 1.00 0.00 C ATOM 641 OG SER A 47 26.937 20.292 2.650 1.00 0.00 O ATOM 0 H SER A 47 27.381 17.206 0.357 1.00 0.00 H new ATOM 0 HA SER A 47 28.990 19.380 1.286 1.00 0.00 H new ATOM 0 HB2 SER A 47 26.394 19.196 0.977 1.00 0.00 H new ATOM 0 HB3 SER A 47 26.368 18.306 2.486 1.00 0.00 H new ATOM 0 HG SER A 47 26.021 20.626 2.752 1.00 0.00 H new ATOM 647 N ASP A 48 29.642 19.051 3.746 1.00 0.00 N ATOM 648 CA ASP A 48 30.313 18.750 5.049 1.00 0.00 C ATOM 649 C ASP A 48 29.392 18.105 6.154 1.00 0.00 C ATOM 650 O ASP A 48 29.805 17.056 6.658 1.00 0.00 O ATOM 651 CB ASP A 48 31.101 19.991 5.556 1.00 0.00 C ATOM 652 CG ASP A 48 32.330 20.413 4.737 1.00 0.00 C ATOM 653 OD1 ASP A 48 32.795 19.772 3.796 1.00 0.00 O ATOM 654 OD2 ASP A 48 32.854 21.590 5.189 1.00 0.00 O ATOM 0 H ASP A 48 29.674 20.036 3.485 1.00 0.00 H new ATOM 0 HA ASP A 48 31.024 17.952 4.838 1.00 0.00 H new ATOM 0 HB2 ASP A 48 30.414 20.836 5.597 1.00 0.00 H new ATOM 0 HB3 ASP A 48 31.425 19.793 6.578 1.00 0.00 H new ATOM 659 N PRO A 49 28.163 18.586 6.526 1.00 0.00 N ATOM 660 CA PRO A 49 27.213 17.794 7.362 1.00 0.00 C ATOM 661 C PRO A 49 26.636 16.466 6.767 1.00 0.00 C ATOM 662 O PRO A 49 26.229 15.605 7.548 1.00 0.00 O ATOM 663 CB PRO A 49 26.131 18.824 7.729 1.00 0.00 C ATOM 664 CG PRO A 49 26.212 19.928 6.677 1.00 0.00 C ATOM 665 CD PRO A 49 27.621 19.887 6.095 1.00 0.00 C ATOM 0 HA PRO A 49 27.742 17.367 8.214 1.00 0.00 H new ATOM 0 HB2 PRO A 49 25.143 18.364 7.734 1.00 0.00 H new ATOM 0 HB3 PRO A 49 26.300 19.226 8.728 1.00 0.00 H new ATOM 0 HG2 PRO A 49 25.468 19.772 5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 49 26.007 20.901 7.123 1.00 0.00 H new ATOM 0 HD2 PRO A 49 27.604 19.969 5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 49 28.228 20.712 6.467 1.00 0.00 H new ATOM 673 N MET A 50 26.620 16.265 5.433 1.00 0.00 N ATOM 674 CA MET A 50 26.425 14.913 4.824 1.00 0.00 C ATOM 675 C MET A 50 27.616 13.929 5.100 1.00 0.00 C ATOM 676 O MET A 50 27.387 12.833 5.616 1.00 0.00 O ATOM 677 CB MET A 50 26.096 15.121 3.319 1.00 0.00 C ATOM 678 CG MET A 50 25.642 13.864 2.550 1.00 0.00 C ATOM 679 SD MET A 50 24.087 13.218 3.198 1.00 0.00 S ATOM 680 CE MET A 50 22.890 14.187 2.267 1.00 0.00 C ATOM 0 H MET A 50 26.739 17.013 4.750 1.00 0.00 H new ATOM 0 HA MET A 50 25.587 14.405 5.300 1.00 0.00 H new ATOM 0 HB2 MET A 50 25.313 15.875 3.239 1.00 0.00 H new ATOM 0 HB3 MET A 50 26.980 15.526 2.826 1.00 0.00 H new ATOM 0 HG2 MET A 50 25.525 14.105 1.493 1.00 0.00 H new ATOM 0 HG3 MET A 50 26.413 13.096 2.618 1.00 0.00 H new ATOM 0 HE1 MET A 50 21.912 13.710 2.324 1.00 0.00 H new ATOM 0 HE2 MET A 50 22.829 15.191 2.687 1.00 0.00 H new ATOM 0 HE3 MET A 50 23.203 14.248 1.225 1.00 0.00 H new ATOM 690 N LYS A 51 28.875 14.330 4.827 1.00 0.00 N ATOM 691 CA LYS A 51 30.095 13.574 5.252 1.00 0.00 C ATOM 692 C LYS A 51 30.247 13.324 6.792 1.00 0.00 C ATOM 693 O LYS A 51 30.535 12.196 7.199 1.00 0.00 O ATOM 694 CB LYS A 51 31.355 14.269 4.659 1.00 0.00 C ATOM 695 CG LYS A 51 31.456 14.288 3.111 1.00 0.00 C ATOM 696 CD LYS A 51 32.686 15.022 2.536 1.00 0.00 C ATOM 697 CE LYS A 51 32.699 16.531 2.830 1.00 0.00 C ATOM 698 NZ LYS A 51 33.755 17.219 2.067 1.00 0.00 N ATOM 0 H LYS A 51 29.085 15.183 4.308 1.00 0.00 H new ATOM 0 HA LYS A 51 29.979 12.568 4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 51 31.381 15.298 5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 51 32.240 13.771 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.468 13.259 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.556 14.755 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 51 33.590 14.573 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.717 14.871 1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.729 16.960 2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 51 32.854 16.694 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 33.816 18.211 2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 34.667 16.748 2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 33.529 17.185 1.053 1.00 0.00 H new ATOM 711 N ALA A 52 30.022 14.341 7.642 1.00 0.00 N ATOM 712 CA ALA A 52 29.994 14.176 9.121 1.00 0.00 C ATOM 713 C ALA A 52 28.738 13.510 9.789 1.00 0.00 C ATOM 714 O ALA A 52 28.727 13.370 11.015 1.00 0.00 O ATOM 715 CB ALA A 52 30.206 15.601 9.662 1.00 0.00 C ATOM 0 H ALA A 52 29.854 15.299 7.334 1.00 0.00 H new ATOM 0 HA ALA A 52 30.761 13.445 9.379 1.00 0.00 H new ATOM 0 HB1 ALA A 52 30.201 15.581 10.752 1.00 0.00 H new ATOM 0 HB2 ALA A 52 31.164 15.985 9.311 1.00 0.00 H new ATOM 0 HB3 ALA A 52 29.404 16.248 9.307 1.00 0.00 H new ATOM 721 N HIS A 53 27.704 13.083 9.035 1.00 0.00 N ATOM 722 CA HIS A 53 26.457 12.492 9.608 1.00 0.00 C ATOM 723 C HIS A 53 26.640 11.141 10.385 1.00 0.00 C ATOM 724 O HIS A 53 26.159 11.022 11.514 1.00 0.00 O ATOM 725 CB HIS A 53 25.409 12.403 8.466 1.00 0.00 C ATOM 726 CG HIS A 53 23.950 12.253 8.901 1.00 0.00 C ATOM 727 ND1 HIS A 53 23.203 11.092 8.748 1.00 0.00 N ATOM 728 CD2 HIS A 53 23.139 13.306 9.358 1.00 0.00 C ATOM 729 CE1 HIS A 53 21.974 11.565 9.138 1.00 0.00 C ATOM 730 NE2 HIS A 53 21.835 12.875 9.521 1.00 0.00 N ATOM 0 H HIS A 53 27.700 13.134 8.016 1.00 0.00 H new ATOM 0 HA HIS A 53 26.107 13.155 10.399 1.00 0.00 H new ATOM 0 HB2 HIS A 53 25.493 13.300 7.852 1.00 0.00 H new ATOM 0 HB3 HIS A 53 25.666 11.556 7.830 1.00 0.00 H new ATOM 0 HD2 HIS A 53 23.485 14.310 9.554 1.00 0.00 H new ATOM 0 HE1 HIS A 53 21.118 10.906 9.143 1.00 0.00 H new ATOM 0 HE2 HIS A 53 21.009 13.384 9.835 1.00 0.00 H new ATOM 738 N GLY A 54 27.331 10.147 9.792 1.00 0.00 N ATOM 739 CA GLY A 54 27.686 8.885 10.495 1.00 0.00 C ATOM 740 C GLY A 54 26.611 7.788 10.497 1.00 0.00 C ATOM 741 O GLY A 54 25.899 7.588 11.483 1.00 0.00 O ATOM 0 H GLY A 54 27.657 10.188 8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 54 28.589 8.480 10.038 1.00 0.00 H new ATOM 0 HA3 GLY A 54 27.933 9.126 11.529 1.00 0.00 H new ATOM 745 N GLY A 55 26.549 7.056 9.389 1.00 0.00 N ATOM 746 CA GLY A 55 25.606 5.920 9.233 1.00 0.00 C ATOM 747 C GLY A 55 25.363 5.464 7.779 1.00 0.00 C ATOM 748 O GLY A 55 26.149 5.728 6.863 1.00 0.00 O ATOM 0 H GLY A 55 27.139 7.220 8.573 1.00 0.00 H new ATOM 0 HA2 GLY A 55 25.985 5.073 9.804 1.00 0.00 H new ATOM 0 HA3 GLY A 55 24.649 6.199 9.674 1.00 0.00 H new ATOM 752 N ASP A 56 24.245 4.752 7.589 1.00 0.00 N ATOM 753 CA ASP A 56 23.817 4.236 6.256 1.00 0.00 C ATOM 754 C ASP A 56 22.370 4.700 5.907 1.00 0.00 C ATOM 755 O ASP A 56 21.523 4.922 6.782 1.00 0.00 O ATOM 756 CB ASP A 56 23.902 2.685 6.217 1.00 0.00 C ATOM 757 CG ASP A 56 25.296 2.082 6.391 1.00 0.00 C ATOM 758 OD1 ASP A 56 26.046 2.177 5.261 1.00 0.00 O ATOM 759 OD2 ASP A 56 25.694 1.572 7.433 1.00 0.00 O ATOM 0 H ASP A 56 23.604 4.511 8.345 1.00 0.00 H new ATOM 0 HA ASP A 56 24.497 4.647 5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 56 23.256 2.286 6.999 1.00 0.00 H new ATOM 0 HB3 ASP A 56 23.497 2.343 5.264 1.00 0.00 H new ATOM 764 N TRP A 57 22.058 4.763 4.600 1.00 0.00 N ATOM 765 CA TRP A 57 20.684 5.041 4.101 1.00 0.00 C ATOM 766 C TRP A 57 19.728 3.810 4.207 1.00 0.00 C ATOM 767 O TRP A 57 19.341 3.170 3.225 1.00 0.00 O ATOM 768 CB TRP A 57 20.787 5.620 2.662 1.00 0.00 C ATOM 769 CG TRP A 57 21.250 7.077 2.561 1.00 0.00 C ATOM 770 CD1 TRP A 57 22.431 7.516 1.929 1.00 0.00 C ATOM 771 CD2 TRP A 57 20.679 8.210 3.118 1.00 0.00 C ATOM 772 NE1 TRP A 57 22.600 8.906 2.064 1.00 0.00 N ATOM 773 CE2 TRP A 57 21.517 9.310 2.819 1.00 0.00 C ATOM 774 CE3 TRP A 57 19.549 8.381 3.962 1.00 0.00 C ATOM 775 CZ2 TRP A 57 21.249 10.580 3.374 1.00 0.00 C ATOM 776 CZ3 TRP A 57 19.321 9.637 4.519 1.00 0.00 C ATOM 777 CH2 TRP A 57 20.162 10.719 4.237 1.00 0.00 C ATOM 0 H TRP A 57 22.743 4.624 3.857 1.00 0.00 H new ATOM 0 HA TRP A 57 20.217 5.785 4.746 1.00 0.00 H new ATOM 0 HB2 TRP A 57 21.476 4.999 2.089 1.00 0.00 H new ATOM 0 HB3 TRP A 57 19.810 5.535 2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 57 23.119 6.867 1.407 1.00 0.00 H new ATOM 0 HE1 TRP A 57 23.352 9.484 1.689 1.00 0.00 H new ATOM 0 HE3 TRP A 57 18.882 7.556 4.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 21.874 11.428 3.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.479 9.778 5.181 1.00 0.00 H new ATOM 0 HH2 TRP A 57 19.966 11.677 4.695 1.00 0.00 H new ATOM 788 N THR A 58 19.311 3.535 5.447 1.00 0.00 N ATOM 789 CA THR A 58 18.270 2.527 5.784 1.00 0.00 C ATOM 790 C THR A 58 16.824 2.983 5.360 1.00 0.00 C ATOM 791 O THR A 58 16.599 4.190 5.199 1.00 0.00 O ATOM 792 CB THR A 58 18.341 2.237 7.322 1.00 0.00 C ATOM 793 OG1 THR A 58 18.074 3.405 8.094 1.00 0.00 O ATOM 794 CG2 THR A 58 19.668 1.644 7.831 1.00 0.00 C ATOM 0 H THR A 58 19.687 4.009 6.268 1.00 0.00 H new ATOM 0 HA THR A 58 18.472 1.617 5.219 1.00 0.00 H new ATOM 0 HB THR A 58 17.570 1.478 7.456 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.125 3.186 9.048 1.00 0.00 H new ATOM 0 HG21 THR A 58 19.606 1.484 8.907 1.00 0.00 H new ATOM 0 HG22 THR A 58 19.856 0.693 7.333 1.00 0.00 H new ATOM 0 HG23 THR A 58 20.482 2.335 7.614 1.00 0.00 H new ATOM 802 N PRO A 59 15.788 2.102 5.221 1.00 0.00 N ATOM 803 CA PRO A 59 14.379 2.556 5.004 1.00 0.00 C ATOM 804 C PRO A 59 13.740 3.491 6.096 1.00 0.00 C ATOM 805 O PRO A 59 12.890 4.319 5.758 1.00 0.00 O ATOM 806 CB PRO A 59 13.642 1.224 4.762 1.00 0.00 C ATOM 807 CG PRO A 59 14.490 0.141 5.430 1.00 0.00 C ATOM 808 CD PRO A 59 15.932 0.635 5.315 1.00 0.00 C ATOM 0 HA PRO A 59 14.309 3.256 4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 59 12.639 1.251 5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.531 1.029 3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 59 14.203 0.003 6.472 1.00 0.00 H new ATOM 0 HG3 PRO A 59 14.362 -0.821 4.934 1.00 0.00 H new ATOM 0 HD2 PRO A 59 16.526 0.345 6.182 1.00 0.00 H new ATOM 0 HD3 PRO A 59 16.428 0.223 4.436 1.00 0.00 H new ATOM 816 N GLU A 60 14.194 3.417 7.362 1.00 0.00 N ATOM 817 CA GLU A 60 13.983 4.480 8.388 1.00 0.00 C ATOM 818 C GLU A 60 14.690 5.848 8.069 1.00 0.00 C ATOM 819 O GLU A 60 14.003 6.871 7.991 1.00 0.00 O ATOM 820 CB GLU A 60 14.351 3.856 9.761 1.00 0.00 C ATOM 821 CG GLU A 60 14.012 4.718 11.004 1.00 0.00 C ATOM 822 CD GLU A 60 15.101 5.711 11.421 1.00 0.00 C ATOM 823 OE1 GLU A 60 16.220 5.380 11.797 1.00 0.00 O ATOM 824 OE2 GLU A 60 14.691 7.005 11.325 1.00 0.00 O ATOM 0 H GLU A 60 14.721 2.617 7.713 1.00 0.00 H new ATOM 0 HA GLU A 60 12.938 4.788 8.395 1.00 0.00 H new ATOM 0 HB2 GLU A 60 13.837 2.899 9.854 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.420 3.645 9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 60 13.094 5.271 10.804 1.00 0.00 H new ATOM 0 HG3 GLU A 60 13.807 4.053 11.843 1.00 0.00 H new ATOM 831 N ALA A 61 16.026 5.888 7.869 1.00 0.00 N ATOM 832 CA ALA A 61 16.745 7.134 7.466 1.00 0.00 C ATOM 833 C ALA A 61 16.307 7.785 6.111 1.00 0.00 C ATOM 834 O ALA A 61 16.124 9.005 6.062 1.00 0.00 O ATOM 835 CB ALA A 61 18.258 6.847 7.516 1.00 0.00 C ATOM 0 H ALA A 61 16.635 5.077 7.978 1.00 0.00 H new ATOM 0 HA ALA A 61 16.463 7.904 8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.808 7.742 7.226 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.541 6.560 8.529 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.497 6.035 6.829 1.00 0.00 H new ATOM 841 N LEU A 62 16.082 6.993 5.042 1.00 0.00 N ATOM 842 CA LEU A 62 15.446 7.476 3.782 1.00 0.00 C ATOM 843 C LEU A 62 14.018 8.089 3.951 1.00 0.00 C ATOM 844 O LEU A 62 13.810 9.206 3.479 1.00 0.00 O ATOM 845 CB LEU A 62 15.439 6.341 2.716 1.00 0.00 C ATOM 846 CG LEU A 62 16.803 5.940 2.098 1.00 0.00 C ATOM 847 CD1 LEU A 62 16.653 4.636 1.298 1.00 0.00 C ATOM 848 CD2 LEU A 62 17.374 7.034 1.176 1.00 0.00 C ATOM 0 H LEU A 62 16.332 6.004 5.020 1.00 0.00 H new ATOM 0 HA LEU A 62 16.065 8.307 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 62 15.000 5.453 3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 62 14.777 6.644 1.905 1.00 0.00 H new ATOM 0 HG LEU A 62 17.500 5.802 2.925 1.00 0.00 H new ATOM 0 HD11 LEU A 62 17.616 4.361 0.867 1.00 0.00 H new ATOM 0 HD12 LEU A 62 16.311 3.840 1.960 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.926 4.781 0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 62 18.330 6.704 0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.677 7.222 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.520 7.951 1.747 1.00 0.00 H new ATOM 860 N GLN A 63 13.049 7.430 4.625 1.00 0.00 N ATOM 861 CA GLN A 63 11.717 8.054 4.904 1.00 0.00 C ATOM 862 C GLN A 63 11.717 9.352 5.786 1.00 0.00 C ATOM 863 O GLN A 63 10.927 10.260 5.523 1.00 0.00 O ATOM 864 CB GLN A 63 10.693 6.981 5.358 1.00 0.00 C ATOM 865 CG GLN A 63 10.755 6.524 6.838 1.00 0.00 C ATOM 866 CD GLN A 63 9.767 5.413 7.188 1.00 0.00 C ATOM 867 OE1 GLN A 63 8.644 5.656 7.613 1.00 0.00 O ATOM 868 NE2 GLN A 63 10.148 4.170 7.016 1.00 0.00 N ATOM 0 H GLN A 63 13.152 6.481 4.985 1.00 0.00 H new ATOM 0 HA GLN A 63 11.388 8.457 3.946 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.692 7.366 5.165 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.823 6.102 4.727 1.00 0.00 H new ATOM 0 HG2 GLN A 63 11.765 6.180 7.059 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.563 7.383 7.481 1.00 0.00 H new ATOM 0 HE21 GLN A 63 11.083 3.967 6.662 1.00 0.00 H new ATOM 0 HE22 GLN A 63 9.509 3.406 7.236 1.00 0.00 H new ATOM 877 N GLU A 64 12.605 9.468 6.789 1.00 0.00 N ATOM 878 CA GLU A 64 12.848 10.750 7.515 1.00 0.00 C ATOM 879 C GLU A 64 13.516 11.868 6.640 1.00 0.00 C ATOM 880 O GLU A 64 12.978 12.978 6.576 1.00 0.00 O ATOM 881 CB GLU A 64 13.623 10.468 8.835 1.00 0.00 C ATOM 882 CG GLU A 64 12.914 9.585 9.898 1.00 0.00 C ATOM 883 CD GLU A 64 11.594 10.137 10.436 1.00 0.00 C ATOM 884 OE1 GLU A 64 11.771 10.935 11.526 1.00 0.00 O ATOM 885 OE2 GLU A 64 10.499 9.894 9.939 1.00 0.00 O ATOM 0 H GLU A 64 13.174 8.691 7.125 1.00 0.00 H new ATOM 0 HA GLU A 64 11.873 11.169 7.766 1.00 0.00 H new ATOM 0 HB2 GLU A 64 14.569 9.992 8.577 1.00 0.00 H new ATOM 0 HB3 GLU A 64 13.864 11.426 9.297 1.00 0.00 H new ATOM 0 HG2 GLU A 64 12.727 8.603 9.463 1.00 0.00 H new ATOM 0 HG3 GLU A 64 13.595 9.438 10.736 1.00 0.00 H new ATOM 892 N PHE A 65 14.635 11.591 5.936 1.00 0.00 N ATOM 893 CA PHE A 65 15.226 12.536 4.937 1.00 0.00 C ATOM 894 C PHE A 65 14.298 12.929 3.736 1.00 0.00 C ATOM 895 O PHE A 65 14.264 14.098 3.358 1.00 0.00 O ATOM 896 CB PHE A 65 16.582 11.931 4.482 1.00 0.00 C ATOM 897 CG PHE A 65 17.474 12.837 3.611 1.00 0.00 C ATOM 898 CD1 PHE A 65 18.233 13.859 4.192 1.00 0.00 C ATOM 899 CD2 PHE A 65 17.559 12.622 2.230 1.00 0.00 C ATOM 900 CE1 PHE A 65 19.046 14.668 3.400 1.00 0.00 C ATOM 901 CE2 PHE A 65 18.381 13.426 1.445 1.00 0.00 C ATOM 902 CZ PHE A 65 19.116 14.454 2.027 1.00 0.00 C ATOM 0 H PHE A 65 15.156 10.720 6.035 1.00 0.00 H new ATOM 0 HA PHE A 65 15.368 13.499 5.427 1.00 0.00 H new ATOM 0 HB2 PHE A 65 17.146 11.648 5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 65 16.379 11.015 3.927 1.00 0.00 H new ATOM 0 HD1 PHE A 65 18.189 14.022 5.259 1.00 0.00 H new ATOM 0 HD2 PHE A 65 16.985 11.830 1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 65 19.622 15.462 3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 65 18.448 13.251 0.381 1.00 0.00 H new ATOM 0 HZ PHE A 65 19.741 15.086 1.413 1.00 0.00 H new ATOM 912 N LEU A 66 13.527 11.997 3.154 1.00 0.00 N ATOM 913 CA LEU A 66 12.466 12.340 2.161 1.00 0.00 C ATOM 914 C LEU A 66 11.158 12.976 2.750 1.00 0.00 C ATOM 915 O LEU A 66 10.425 13.606 1.990 1.00 0.00 O ATOM 916 CB LEU A 66 12.185 11.109 1.252 1.00 0.00 C ATOM 917 CG LEU A 66 13.394 10.501 0.484 1.00 0.00 C ATOM 918 CD1 LEU A 66 12.974 9.228 -0.265 1.00 0.00 C ATOM 919 CD2 LEU A 66 14.049 11.503 -0.480 1.00 0.00 C ATOM 0 H LEU A 66 13.609 10.999 3.346 1.00 0.00 H new ATOM 0 HA LEU A 66 12.868 13.154 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.749 10.325 1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.429 11.395 0.520 1.00 0.00 H new ATOM 0 HG LEU A 66 14.145 10.244 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 66 13.833 8.818 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.603 8.492 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.187 9.469 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 66 14.886 11.025 -0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.316 11.831 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.410 12.365 0.081 1.00 0.00 H new ATOM 931 N THR A 67 10.878 12.895 4.070 1.00 0.00 N ATOM 932 CA THR A 67 9.913 13.802 4.761 1.00 0.00 C ATOM 933 C THR A 67 10.430 15.284 4.826 1.00 0.00 C ATOM 934 O THR A 67 9.729 16.180 4.353 1.00 0.00 O ATOM 935 CB THR A 67 9.558 13.228 6.170 1.00 0.00 C ATOM 936 OG1 THR A 67 9.100 11.884 6.093 1.00 0.00 O ATOM 937 CG2 THR A 67 8.435 13.987 6.885 1.00 0.00 C ATOM 0 H THR A 67 11.307 12.207 4.689 1.00 0.00 H new ATOM 0 HA THR A 67 8.997 13.840 4.172 1.00 0.00 H new ATOM 0 HB THR A 67 10.493 13.321 6.723 1.00 0.00 H new ATOM 0 HG1 THR A 67 9.856 11.291 5.898 1.00 0.00 H new ATOM 0 HG21 THR A 67 8.247 13.529 7.856 1.00 0.00 H new ATOM 0 HG22 THR A 67 8.731 15.027 7.026 1.00 0.00 H new ATOM 0 HG23 THR A 67 7.527 13.946 6.283 1.00 0.00 H new ATOM 945 N ASN A 68 11.624 15.548 5.403 1.00 0.00 N ATOM 946 CA ASN A 68 12.266 16.891 5.363 1.00 0.00 C ATOM 947 C ASN A 68 13.827 16.708 5.269 1.00 0.00 C ATOM 948 O ASN A 68 14.429 16.308 6.276 1.00 0.00 O ATOM 949 CB ASN A 68 11.807 17.729 6.590 1.00 0.00 C ATOM 950 CG ASN A 68 12.235 19.206 6.560 1.00 0.00 C ATOM 951 OD1 ASN A 68 13.375 19.562 6.277 1.00 0.00 O ATOM 952 ND2 ASN A 68 11.354 20.122 6.878 1.00 0.00 N ATOM 0 H ASN A 68 12.169 14.847 5.906 1.00 0.00 H new ATOM 0 HA ASN A 68 11.956 17.450 4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 68 10.720 17.682 6.658 1.00 0.00 H new ATOM 0 HB3 ASN A 68 12.203 17.269 7.495 1.00 0.00 H new ATOM 0 HD21 ASN A 68 11.622 21.106 6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 68 10.400 19.851 7.117 1.00 0.00 H new ATOM 959 N PRO A 69 14.532 17.006 4.135 1.00 0.00 N ATOM 960 CA PRO A 69 16.006 16.788 4.035 1.00 0.00 C ATOM 961 C PRO A 69 16.922 17.799 4.794 1.00 0.00 C ATOM 962 O PRO A 69 17.890 17.390 5.439 1.00 0.00 O ATOM 963 CB PRO A 69 16.220 16.739 2.511 1.00 0.00 C ATOM 964 CG PRO A 69 15.096 17.576 1.906 1.00 0.00 C ATOM 965 CD PRO A 69 13.908 17.395 2.851 1.00 0.00 C ATOM 0 HA PRO A 69 16.317 15.882 4.555 1.00 0.00 H new ATOM 0 HB2 PRO A 69 17.196 17.141 2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 69 16.185 15.713 2.144 1.00 0.00 H new ATOM 0 HG2 PRO A 69 15.383 18.625 1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 69 14.853 17.239 0.898 1.00 0.00 H new ATOM 0 HD2 PRO A 69 13.332 18.315 2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.224 16.627 2.490 1.00 0.00 H new ATOM 973 N LYS A 70 16.581 19.095 4.741 1.00 0.00 N ATOM 974 CA LYS A 70 17.214 20.168 5.567 1.00 0.00 C ATOM 975 C LYS A 70 17.137 19.989 7.124 1.00 0.00 C ATOM 976 O LYS A 70 18.114 20.299 7.809 1.00 0.00 O ATOM 977 CB LYS A 70 16.603 21.538 5.151 1.00 0.00 C ATOM 978 CG LYS A 70 16.824 22.023 3.696 1.00 0.00 C ATOM 979 CD LYS A 70 18.274 22.437 3.375 1.00 0.00 C ATOM 980 CE LYS A 70 18.392 23.025 1.961 1.00 0.00 C ATOM 981 NZ LYS A 70 19.764 23.511 1.725 1.00 0.00 N ATOM 0 H LYS A 70 15.851 19.445 4.121 1.00 0.00 H new ATOM 0 HA LYS A 70 18.281 20.109 5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 70 15.528 21.491 5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 70 17.003 22.299 5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 70 16.526 21.228 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 70 16.166 22.871 3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 70 18.614 23.172 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 70 18.929 21.571 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 70 18.135 22.267 1.221 1.00 0.00 H new ATOM 0 HE3 LYS A 70 17.682 23.843 1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 19.782 24.098 0.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 20.076 24.079 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 20.403 22.700 1.603 1.00 0.00 H new ATOM 994 N ALA A 71 16.018 19.495 7.691 1.00 0.00 N ATOM 995 CA ALA A 71 15.948 19.088 9.123 1.00 0.00 C ATOM 996 C ALA A 71 16.821 17.855 9.533 1.00 0.00 C ATOM 997 O ALA A 71 17.465 17.895 10.584 1.00 0.00 O ATOM 998 CB ALA A 71 14.461 18.868 9.455 1.00 0.00 C ATOM 0 H ALA A 71 15.143 19.365 7.183 1.00 0.00 H new ATOM 0 HA ALA A 71 16.389 19.891 9.713 1.00 0.00 H new ATOM 0 HB1 ALA A 71 14.362 18.567 10.498 1.00 0.00 H new ATOM 0 HB2 ALA A 71 13.911 19.794 9.290 1.00 0.00 H new ATOM 0 HB3 ALA A 71 14.056 18.086 8.812 1.00 0.00 H new ATOM 1004 N VAL A 72 16.855 16.777 8.723 1.00 0.00 N ATOM 1005 CA VAL A 72 17.729 15.587 8.979 1.00 0.00 C ATOM 1006 C VAL A 72 19.252 15.871 8.733 1.00 0.00 C ATOM 1007 O VAL A 72 20.060 15.558 9.614 1.00 0.00 O ATOM 1008 CB VAL A 72 17.162 14.335 8.221 1.00 0.00 C ATOM 1009 CG1 VAL A 72 18.094 13.097 8.230 1.00 0.00 C ATOM 1010 CG2 VAL A 72 15.801 13.876 8.792 1.00 0.00 C ATOM 0 H VAL A 72 16.288 16.695 7.879 1.00 0.00 H new ATOM 0 HA VAL A 72 17.694 15.354 10.043 1.00 0.00 H new ATOM 0 HB VAL A 72 17.064 14.691 7.196 1.00 0.00 H new ATOM 0 HG11 VAL A 72 17.621 12.281 7.683 1.00 0.00 H new ATOM 0 HG12 VAL A 72 19.041 13.351 7.754 1.00 0.00 H new ATOM 0 HG13 VAL A 72 18.277 12.786 9.259 1.00 0.00 H new ATOM 0 HG21 VAL A 72 15.448 13.007 8.236 1.00 0.00 H new ATOM 0 HG22 VAL A 72 15.918 13.612 9.843 1.00 0.00 H new ATOM 0 HG23 VAL A 72 15.076 14.685 8.700 1.00 0.00 H new ATOM 1020 N VAL A 73 19.652 16.419 7.569 1.00 0.00 N ATOM 1021 CA VAL A 73 21.051 16.888 7.343 1.00 0.00 C ATOM 1022 C VAL A 73 21.009 18.452 7.310 1.00 0.00 C ATOM 1023 O VAL A 73 20.662 19.060 6.289 1.00 0.00 O ATOM 1024 CB VAL A 73 21.698 16.259 6.062 1.00 0.00 C ATOM 1025 CG1 VAL A 73 23.159 16.728 5.866 1.00 0.00 C ATOM 1026 CG2 VAL A 73 21.721 14.712 6.043 1.00 0.00 C ATOM 0 H VAL A 73 19.035 16.551 6.767 1.00 0.00 H new ATOM 0 HA VAL A 73 21.700 16.554 8.152 1.00 0.00 H new ATOM 0 HB VAL A 73 21.051 16.609 5.258 1.00 0.00 H new ATOM 0 HG11 VAL A 73 23.571 16.269 4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 73 23.182 17.813 5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 73 23.755 16.433 6.730 1.00 0.00 H new ATOM 0 HG21 VAL A 73 22.186 14.366 5.120 1.00 0.00 H new ATOM 0 HG22 VAL A 73 22.292 14.346 6.896 1.00 0.00 H new ATOM 0 HG23 VAL A 73 20.701 14.332 6.099 1.00 0.00 H new ATOM 1036 N LYS A 74 21.408 19.099 8.421 1.00 0.00 N ATOM 1037 CA LYS A 74 21.411 20.586 8.535 1.00 0.00 C ATOM 1038 C LYS A 74 22.598 21.223 7.735 1.00 0.00 C ATOM 1039 O LYS A 74 23.729 21.307 8.223 1.00 0.00 O ATOM 1040 CB LYS A 74 21.400 20.921 10.051 1.00 0.00 C ATOM 1041 CG LYS A 74 21.149 22.413 10.377 1.00 0.00 C ATOM 1042 CD LYS A 74 21.129 22.742 11.888 1.00 0.00 C ATOM 1043 CE LYS A 74 22.462 22.607 12.652 1.00 0.00 C ATOM 1044 NZ LYS A 74 23.450 23.622 12.229 1.00 0.00 N ATOM 0 H LYS A 74 21.735 18.621 9.260 1.00 0.00 H new ATOM 0 HA LYS A 74 20.527 21.028 8.075 1.00 0.00 H new ATOM 0 HB2 LYS A 74 20.630 20.322 10.537 1.00 0.00 H new ATOM 0 HB3 LYS A 74 22.356 20.624 10.483 1.00 0.00 H new ATOM 0 HG2 LYS A 74 21.923 23.012 9.897 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.197 22.713 9.940 1.00 0.00 H new ATOM 0 HD2 LYS A 74 20.772 23.765 12.007 1.00 0.00 H new ATOM 0 HD3 LYS A 74 20.397 22.092 12.367 1.00 0.00 H new ATOM 0 HE2 LYS A 74 22.278 22.705 13.722 1.00 0.00 H new ATOM 0 HE3 LYS A 74 22.874 21.611 12.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 24.331 23.495 12.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 23.646 23.513 11.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 23.069 24.573 12.408 1.00 0.00 H new ATOM 1057 N GLY A 75 22.322 21.630 6.484 1.00 0.00 N ATOM 1058 CA GLY A 75 23.378 21.971 5.486 1.00 0.00 C ATOM 1059 C GLY A 75 23.621 20.989 4.308 1.00 0.00 C ATOM 1060 O GLY A 75 24.708 21.005 3.720 1.00 0.00 O ATOM 0 H GLY A 75 21.372 21.735 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 75 23.133 22.945 5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 75 24.319 22.085 6.024 1.00 0.00 H new ATOM 1064 N THR A 76 22.626 20.181 3.902 1.00 0.00 N ATOM 1065 CA THR A 76 22.638 19.482 2.587 1.00 0.00 C ATOM 1066 C THR A 76 22.410 20.466 1.399 1.00 0.00 C ATOM 1067 O THR A 76 21.499 21.297 1.421 1.00 0.00 O ATOM 1068 CB THR A 76 21.633 18.290 2.567 1.00 0.00 C ATOM 1069 OG1 THR A 76 21.748 17.577 1.340 1.00 0.00 O ATOM 1070 CG2 THR A 76 20.136 18.608 2.745 1.00 0.00 C ATOM 0 H THR A 76 21.796 19.990 4.463 1.00 0.00 H new ATOM 0 HA THR A 76 23.635 19.063 2.452 1.00 0.00 H new ATOM 0 HB THR A 76 21.930 17.724 3.450 1.00 0.00 H new ATOM 0 HG1 THR A 76 21.115 16.829 1.336 1.00 0.00 H new ATOM 0 HG21 THR A 76 19.561 17.683 2.709 1.00 0.00 H new ATOM 0 HG22 THR A 76 19.980 19.096 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 76 19.807 19.271 1.945 1.00 0.00 H new ATOM 1078 N LYS A 77 23.193 20.311 0.323 1.00 0.00 N ATOM 1079 CA LYS A 77 22.871 20.947 -0.993 1.00 0.00 C ATOM 1080 C LYS A 77 21.692 20.320 -1.831 1.00 0.00 C ATOM 1081 O LYS A 77 21.439 20.773 -2.951 1.00 0.00 O ATOM 1082 CB LYS A 77 24.188 21.120 -1.798 1.00 0.00 C ATOM 1083 CG LYS A 77 24.923 19.831 -2.232 1.00 0.00 C ATOM 1084 CD LYS A 77 26.125 20.121 -3.145 1.00 0.00 C ATOM 1085 CE LYS A 77 26.888 18.837 -3.481 1.00 0.00 C ATOM 1086 NZ LYS A 77 27.992 19.135 -4.409 1.00 0.00 N ATOM 0 H LYS A 77 24.050 19.758 0.322 1.00 0.00 H new ATOM 0 HA LYS A 77 22.440 21.920 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 77 23.963 21.699 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 77 24.876 21.716 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 77 25.264 19.295 -1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 77 24.225 19.176 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 77 25.781 20.594 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 77 26.795 20.828 -2.655 1.00 0.00 H new ATOM 0 HE2 LYS A 77 27.280 18.388 -2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 77 26.212 18.109 -3.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 28.814 18.543 -4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 27.690 18.935 -5.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 28.254 20.138 -4.327 1.00 0.00 H new ATOM 1099 N MET A 78 20.929 19.344 -1.293 1.00 0.00 N ATOM 1100 CA MET A 78 19.672 18.853 -1.909 1.00 0.00 C ATOM 1101 C MET A 78 18.516 19.899 -1.766 1.00 0.00 C ATOM 1102 O MET A 78 17.858 19.994 -0.723 1.00 0.00 O ATOM 1103 CB MET A 78 19.361 17.459 -1.290 1.00 0.00 C ATOM 1104 CG MET A 78 18.041 16.831 -1.782 1.00 0.00 C ATOM 1105 SD MET A 78 18.120 15.007 -1.985 1.00 0.00 S ATOM 1106 CE MET A 78 16.500 14.682 -1.185 1.00 0.00 C ATOM 0 H MET A 78 21.165 18.873 -0.420 1.00 0.00 H new ATOM 0 HA MET A 78 19.780 18.730 -2.987 1.00 0.00 H new ATOM 0 HB2 MET A 78 20.182 16.780 -1.520 1.00 0.00 H new ATOM 0 HB3 MET A 78 19.322 17.556 -0.205 1.00 0.00 H new ATOM 0 HG2 MET A 78 17.248 17.075 -1.075 1.00 0.00 H new ATOM 0 HG3 MET A 78 17.768 17.282 -2.736 1.00 0.00 H new ATOM 0 HE1 MET A 78 16.337 13.606 -1.117 1.00 0.00 H new ATOM 0 HE2 MET A 78 16.495 15.114 -0.184 1.00 0.00 H new ATOM 0 HE3 MET A 78 15.704 15.132 -1.778 1.00 0.00 H new ATOM 1116 N ALA A 79 18.248 20.653 -2.849 1.00 0.00 N ATOM 1117 CA ALA A 79 17.111 21.609 -2.901 1.00 0.00 C ATOM 1118 C ALA A 79 15.743 20.910 -3.211 1.00 0.00 C ATOM 1119 O ALA A 79 15.197 20.978 -4.316 1.00 0.00 O ATOM 1120 CB ALA A 79 17.511 22.712 -3.901 1.00 0.00 C ATOM 0 H ALA A 79 18.802 20.623 -3.705 1.00 0.00 H new ATOM 0 HA ALA A 79 16.929 22.059 -1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 79 16.707 23.444 -3.977 1.00 0.00 H new ATOM 0 HB2 ALA A 79 18.419 23.206 -3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 79 17.691 22.268 -4.880 1.00 0.00 H new ATOM 1126 N PHE A 80 15.203 20.233 -2.186 1.00 0.00 N ATOM 1127 CA PHE A 80 13.906 19.513 -2.252 1.00 0.00 C ATOM 1128 C PHE A 80 13.119 19.785 -0.930 1.00 0.00 C ATOM 1129 O PHE A 80 13.661 19.644 0.171 1.00 0.00 O ATOM 1130 CB PHE A 80 14.196 18.001 -2.498 1.00 0.00 C ATOM 1131 CG PHE A 80 12.950 17.122 -2.705 1.00 0.00 C ATOM 1132 CD1 PHE A 80 12.227 17.193 -3.901 1.00 0.00 C ATOM 1133 CD2 PHE A 80 12.489 16.297 -1.673 1.00 0.00 C ATOM 1134 CE1 PHE A 80 11.043 16.475 -4.050 1.00 0.00 C ATOM 1135 CE2 PHE A 80 11.307 15.575 -1.827 1.00 0.00 C ATOM 1136 CZ PHE A 80 10.579 15.674 -3.010 1.00 0.00 C ATOM 0 H PHE A 80 15.654 20.165 -1.274 1.00 0.00 H new ATOM 0 HA PHE A 80 13.282 19.862 -3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 80 14.837 17.908 -3.375 1.00 0.00 H new ATOM 0 HB3 PHE A 80 14.759 17.612 -1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 80 12.589 17.807 -4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 80 13.051 16.220 -0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 80 10.485 16.540 -4.972 1.00 0.00 H new ATOM 0 HE2 PHE A 80 10.955 14.938 -1.029 1.00 0.00 H new ATOM 0 HZ PHE A 80 9.653 15.129 -3.121 1.00 0.00 H new ATOM 1146 N ALA A 81 11.827 20.144 -1.028 1.00 0.00 N ATOM 1147 CA ALA A 81 10.976 20.389 0.169 1.00 0.00 C ATOM 1148 C ALA A 81 10.595 19.117 1.000 1.00 0.00 C ATOM 1149 O ALA A 81 10.861 19.081 2.205 1.00 0.00 O ATOM 1150 CB ALA A 81 9.754 21.203 -0.303 1.00 0.00 C ATOM 0 H ALA A 81 11.343 20.273 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 81 11.559 20.953 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 81 9.101 21.405 0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 81 10.090 22.146 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 81 9.206 20.634 -1.054 1.00 0.00 H new ATOM 1156 N GLY A 82 9.979 18.094 0.379 1.00 0.00 N ATOM 1157 CA GLY A 82 9.540 16.873 1.101 1.00 0.00 C ATOM 1158 C GLY A 82 8.353 16.120 0.459 1.00 0.00 C ATOM 1159 O GLY A 82 7.482 16.700 -0.194 1.00 0.00 O ATOM 0 H GLY A 82 9.772 18.083 -0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 82 10.386 16.190 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 82 9.266 17.151 2.119 1.00 0.00 H new ATOM 1163 N LEU A 83 8.300 14.808 0.714 1.00 0.00 N ATOM 1164 CA LEU A 83 7.133 13.946 0.384 1.00 0.00 C ATOM 1165 C LEU A 83 6.242 13.770 1.669 1.00 0.00 C ATOM 1166 O LEU A 83 6.642 12.992 2.547 1.00 0.00 O ATOM 1167 CB LEU A 83 7.639 12.569 -0.141 1.00 0.00 C ATOM 1168 CG LEU A 83 8.301 12.516 -1.541 1.00 0.00 C ATOM 1169 CD1 LEU A 83 8.896 11.120 -1.793 1.00 0.00 C ATOM 1170 CD2 LEU A 83 7.316 12.849 -2.675 1.00 0.00 C ATOM 0 H LEU A 83 9.065 14.300 1.158 1.00 0.00 H new ATOM 0 HA LEU A 83 6.529 14.409 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 83 8.357 12.181 0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 83 6.791 11.884 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 83 9.085 13.273 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 83 9.359 11.094 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.648 10.902 -1.034 1.00 0.00 H new ATOM 0 HD13 LEU A 83 8.104 10.373 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 83 7.833 12.797 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 83 6.495 12.132 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.921 13.854 -2.530 1.00 0.00 H new ATOM 1182 N PRO A 84 5.054 14.426 1.847 1.00 0.00 N ATOM 1183 CA PRO A 84 4.249 14.313 3.103 1.00 0.00 C ATOM 1184 C PRO A 84 3.535 12.949 3.392 1.00 0.00 C ATOM 1185 O PRO A 84 3.490 12.526 4.552 1.00 0.00 O ATOM 1186 CB PRO A 84 3.289 15.514 2.985 1.00 0.00 C ATOM 1187 CG PRO A 84 3.141 15.768 1.484 1.00 0.00 C ATOM 1188 CD PRO A 84 4.517 15.434 0.908 1.00 0.00 C ATOM 0 HA PRO A 84 4.896 14.333 3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 84 2.325 15.293 3.443 1.00 0.00 H new ATOM 0 HB3 PRO A 84 3.691 16.390 3.494 1.00 0.00 H new ATOM 0 HG2 PRO A 84 2.364 15.139 1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 84 2.865 16.803 1.281 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.442 15.038 -0.105 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.156 16.316 0.859 1.00 0.00 H new ATOM 1196 N LYS A 85 3.023 12.247 2.368 1.00 0.00 N ATOM 1197 CA LYS A 85 2.381 10.913 2.529 1.00 0.00 C ATOM 1198 C LYS A 85 3.421 9.753 2.677 1.00 0.00 C ATOM 1199 O LYS A 85 4.364 9.627 1.886 1.00 0.00 O ATOM 1200 CB LYS A 85 1.460 10.642 1.307 1.00 0.00 C ATOM 1201 CG LYS A 85 0.174 11.495 1.226 1.00 0.00 C ATOM 1202 CD LYS A 85 -0.674 11.142 -0.012 1.00 0.00 C ATOM 1203 CE LYS A 85 -1.955 11.987 -0.095 1.00 0.00 C ATOM 1204 NZ LYS A 85 -2.734 11.612 -1.290 1.00 0.00 N ATOM 0 H LYS A 85 3.038 12.579 1.404 1.00 0.00 H new ATOM 0 HA LYS A 85 1.801 10.936 3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.039 10.805 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.174 9.590 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.419 11.343 2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.441 12.551 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.080 11.295 -0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.939 10.085 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.556 11.839 0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.699 13.046 -0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.598 12.189 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.162 11.776 -2.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.992 10.606 -1.234 1.00 0.00 H new ATOM 1217 N ILE A 86 3.196 8.857 3.658 1.00 0.00 N ATOM 1218 CA ILE A 86 3.970 7.584 3.805 1.00 0.00 C ATOM 1219 C ILE A 86 3.937 6.612 2.574 1.00 0.00 C ATOM 1220 O ILE A 86 4.991 6.079 2.220 1.00 0.00 O ATOM 1221 CB ILE A 86 3.625 6.903 5.180 1.00 0.00 C ATOM 1222 CG1 ILE A 86 4.521 5.680 5.522 1.00 0.00 C ATOM 1223 CG2 ILE A 86 2.144 6.457 5.319 1.00 0.00 C ATOM 1224 CD1 ILE A 86 6.023 5.963 5.694 1.00 0.00 C ATOM 0 H ILE A 86 2.479 8.983 4.373 1.00 0.00 H new ATOM 0 HA ILE A 86 5.023 7.865 3.817 1.00 0.00 H new ATOM 0 HB ILE A 86 3.823 7.707 5.889 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.150 5.231 6.443 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.401 4.937 4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.993 5.998 6.296 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.492 7.325 5.221 1.00 0.00 H new ATOM 0 HG23 ILE A 86 1.907 5.735 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 86 6.543 5.035 5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 86 6.423 6.378 4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 86 6.168 6.677 6.505 1.00 0.00 H new ATOM 1236 N GLU A 87 2.782 6.408 1.907 1.00 0.00 N ATOM 1237 CA GLU A 87 2.702 5.629 0.635 1.00 0.00 C ATOM 1238 C GLU A 87 3.639 6.109 -0.522 1.00 0.00 C ATOM 1239 O GLU A 87 4.368 5.285 -1.064 1.00 0.00 O ATOM 1240 CB GLU A 87 1.219 5.434 0.214 1.00 0.00 C ATOM 1241 CG GLU A 87 0.424 6.694 -0.223 1.00 0.00 C ATOM 1242 CD GLU A 87 -1.018 6.396 -0.618 1.00 0.00 C ATOM 1243 OE1 GLU A 87 -1.366 6.082 -1.751 1.00 0.00 O ATOM 1244 OE2 GLU A 87 -1.879 6.520 0.431 1.00 0.00 O ATOM 0 H GLU A 87 1.883 6.771 2.223 1.00 0.00 H new ATOM 0 HA GLU A 87 3.123 4.648 0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.195 4.719 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.690 4.976 1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.427 7.417 0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.934 7.162 -1.065 1.00 0.00 H new ATOM 1251 N ASP A 88 3.709 7.415 -0.846 1.00 0.00 N ATOM 1252 CA ASP A 88 4.739 7.971 -1.786 1.00 0.00 C ATOM 1253 C ASP A 88 6.232 7.690 -1.395 1.00 0.00 C ATOM 1254 O ASP A 88 7.025 7.311 -2.260 1.00 0.00 O ATOM 1255 CB ASP A 88 4.504 9.495 -1.977 1.00 0.00 C ATOM 1256 CG ASP A 88 3.184 9.877 -2.653 1.00 0.00 C ATOM 1257 OD1 ASP A 88 2.117 9.975 -2.057 1.00 0.00 O ATOM 1258 OD2 ASP A 88 3.326 10.088 -3.989 1.00 0.00 O ATOM 0 H ASP A 88 3.068 8.118 -0.476 1.00 0.00 H new ATOM 0 HA ASP A 88 4.596 7.434 -2.724 1.00 0.00 H new ATOM 0 HB2 ASP A 88 4.545 9.977 -1.000 1.00 0.00 H new ATOM 0 HB3 ASP A 88 5.326 9.901 -2.567 1.00 0.00 H new ATOM 1263 N ARG A 89 6.594 7.830 -0.104 1.00 0.00 N ATOM 1264 CA ARG A 89 7.922 7.406 0.428 1.00 0.00 C ATOM 1265 C ARG A 89 8.181 5.860 0.360 1.00 0.00 C ATOM 1266 O ARG A 89 9.182 5.447 -0.229 1.00 0.00 O ATOM 1267 CB ARG A 89 8.118 7.969 1.866 1.00 0.00 C ATOM 1268 CG ARG A 89 7.978 9.508 2.019 1.00 0.00 C ATOM 1269 CD ARG A 89 8.466 10.103 3.353 1.00 0.00 C ATOM 1270 NE ARG A 89 7.732 9.586 4.548 1.00 0.00 N ATOM 1271 CZ ARG A 89 6.682 10.169 5.128 1.00 0.00 C ATOM 1272 NH1 ARG A 89 6.087 11.230 4.659 1.00 0.00 N ATOM 1273 NH2 ARG A 89 6.221 9.655 6.230 1.00 0.00 N ATOM 0 H ARG A 89 5.983 8.238 0.604 1.00 0.00 H new ATOM 0 HA ARG A 89 8.677 7.834 -0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 89 7.392 7.491 2.524 1.00 0.00 H new ATOM 0 HB3 ARG A 89 9.108 7.677 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 89 8.529 9.985 1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 89 6.928 9.772 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 89 9.528 9.888 3.469 1.00 0.00 H new ATOM 0 HD3 ARG A 89 8.363 11.187 3.316 1.00 0.00 H new ATOM 0 HE ARG A 89 8.063 8.711 4.955 1.00 0.00 H new ATOM 0 HH11 ARG A 89 6.421 11.664 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 89 5.287 11.626 5.153 1.00 0.00 H new ATOM 0 HH21 ARG A 89 6.661 8.826 6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 89 5.419 10.081 6.695 1.00 0.00 H new ATOM 1287 N ALA A 90 7.288 5.014 0.912 1.00 0.00 N ATOM 1288 CA ALA A 90 7.350 3.533 0.760 1.00 0.00 C ATOM 1289 C ALA A 90 7.298 2.956 -0.694 1.00 0.00 C ATOM 1290 O ALA A 90 8.093 2.068 -1.011 1.00 0.00 O ATOM 1291 CB ALA A 90 6.220 2.968 1.637 1.00 0.00 C ATOM 0 H ALA A 90 6.500 5.331 1.477 1.00 0.00 H new ATOM 0 HA ALA A 90 8.344 3.216 1.075 1.00 0.00 H new ATOM 0 HB1 ALA A 90 6.214 1.880 1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.381 3.264 2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.262 3.359 1.293 1.00 0.00 H new ATOM 1297 N ASN A 91 6.419 3.464 -1.583 1.00 0.00 N ATOM 1298 CA ASN A 91 6.446 3.155 -3.043 1.00 0.00 C ATOM 1299 C ASN A 91 7.812 3.477 -3.743 1.00 0.00 C ATOM 1300 O ASN A 91 8.399 2.604 -4.390 1.00 0.00 O ATOM 1301 CB ASN A 91 5.272 3.891 -3.759 1.00 0.00 C ATOM 1302 CG ASN A 91 3.832 3.451 -3.459 1.00 0.00 C ATOM 1303 OD1 ASN A 91 3.532 2.316 -3.115 1.00 0.00 O ATOM 1304 ND2 ASN A 91 2.869 4.322 -3.637 1.00 0.00 N ATOM 0 H ASN A 91 5.668 4.101 -1.317 1.00 0.00 H new ATOM 0 HA ASN A 91 6.324 2.076 -3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 91 5.351 4.951 -3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 91 5.429 3.796 -4.833 1.00 0.00 H new ATOM 0 HD21 ASN A 91 1.898 4.046 -3.489 1.00 0.00 H new ATOM 0 HD22 ASN A 91 3.090 5.276 -3.924 1.00 0.00 H new ATOM 1311 N LEU A 92 8.334 4.709 -3.580 1.00 0.00 N ATOM 1312 CA LEU A 92 9.718 5.081 -3.988 1.00 0.00 C ATOM 1313 C LEU A 92 10.877 4.231 -3.362 1.00 0.00 C ATOM 1314 O LEU A 92 11.751 3.785 -4.108 1.00 0.00 O ATOM 1315 CB LEU A 92 9.836 6.607 -3.733 1.00 0.00 C ATOM 1316 CG LEU A 92 11.159 7.297 -4.141 1.00 0.00 C ATOM 1317 CD1 LEU A 92 11.480 7.161 -5.637 1.00 0.00 C ATOM 1318 CD2 LEU A 92 11.083 8.785 -3.784 1.00 0.00 C ATOM 0 H LEU A 92 7.813 5.480 -3.162 1.00 0.00 H new ATOM 0 HA LEU A 92 9.861 4.840 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.021 7.101 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 92 9.678 6.784 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 92 11.957 6.796 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 92 12.420 7.667 -5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 92 11.567 6.106 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 92 10.680 7.613 -6.223 1.00 0.00 H new ATOM 0 HD21 LEU A 92 12.013 9.276 -4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 92 10.251 9.245 -4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 92 10.930 8.894 -2.710 1.00 0.00 H new ATOM 1330 N ILE A 93 10.880 3.961 -2.041 1.00 0.00 N ATOM 1331 CA ILE A 93 11.837 2.997 -1.402 1.00 0.00 C ATOM 1332 C ILE A 93 11.714 1.529 -1.965 1.00 0.00 C ATOM 1333 O ILE A 93 12.756 0.934 -2.242 1.00 0.00 O ATOM 1334 CB ILE A 93 11.803 3.134 0.166 1.00 0.00 C ATOM 1335 CG1 ILE A 93 12.244 4.547 0.670 1.00 0.00 C ATOM 1336 CG2 ILE A 93 12.667 2.070 0.896 1.00 0.00 C ATOM 1337 CD1 ILE A 93 11.785 4.908 2.095 1.00 0.00 C ATOM 0 H ILE A 93 10.232 4.393 -1.382 1.00 0.00 H new ATOM 0 HA ILE A 93 12.850 3.274 -1.695 1.00 0.00 H new ATOM 0 HB ILE A 93 10.754 2.974 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 93 13.332 4.606 0.630 1.00 0.00 H new ATOM 0 HG13 ILE A 93 11.858 5.298 -0.020 1.00 0.00 H new ATOM 0 HG21 ILE A 93 12.598 2.222 1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 93 12.304 1.073 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 93 13.706 2.167 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 93 12.141 5.906 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 93 10.696 4.888 2.143 1.00 0.00 H new ATOM 0 HD13 ILE A 93 12.192 4.186 2.802 1.00 0.00 H new ATOM 1349 N ALA A 94 10.510 0.965 -2.213 1.00 0.00 N ATOM 1350 CA ALA A 94 10.350 -0.273 -3.035 1.00 0.00 C ATOM 1351 C ALA A 94 10.958 -0.242 -4.481 1.00 0.00 C ATOM 1352 O ALA A 94 11.631 -1.198 -4.876 1.00 0.00 O ATOM 1353 CB ALA A 94 8.855 -0.637 -3.068 1.00 0.00 C ATOM 0 H ALA A 94 9.631 1.342 -1.859 1.00 0.00 H new ATOM 0 HA ALA A 94 10.948 -1.040 -2.542 1.00 0.00 H new ATOM 0 HB1 ALA A 94 8.713 -1.539 -3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 94 8.501 -0.813 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 94 8.291 0.183 -3.512 1.00 0.00 H new ATOM 1359 N TYR A 95 10.778 0.852 -5.252 1.00 0.00 N ATOM 1360 CA TYR A 95 11.553 1.092 -6.506 1.00 0.00 C ATOM 1361 C TYR A 95 13.109 1.197 -6.333 1.00 0.00 C ATOM 1362 O TYR A 95 13.834 0.572 -7.108 1.00 0.00 O ATOM 1363 CB TYR A 95 10.915 2.304 -7.243 1.00 0.00 C ATOM 1364 CG TYR A 95 11.516 2.660 -8.616 1.00 0.00 C ATOM 1365 CD1 TYR A 95 11.551 1.716 -9.651 1.00 0.00 C ATOM 1366 CD2 TYR A 95 12.045 3.937 -8.837 1.00 0.00 C ATOM 1367 CE1 TYR A 95 12.125 2.039 -10.878 1.00 0.00 C ATOM 1368 CE2 TYR A 95 12.592 4.265 -10.074 1.00 0.00 C ATOM 1369 CZ TYR A 95 12.632 3.316 -11.092 1.00 0.00 C ATOM 1370 OH TYR A 95 13.138 3.641 -12.321 1.00 0.00 O ATOM 0 H TYR A 95 10.105 1.587 -5.035 1.00 0.00 H new ATOM 0 HA TYR A 95 11.472 0.199 -7.126 1.00 0.00 H new ATOM 0 HB2 TYR A 95 9.852 2.103 -7.376 1.00 0.00 H new ATOM 0 HB3 TYR A 95 10.995 3.178 -6.597 1.00 0.00 H new ATOM 0 HD1 TYR A 95 11.131 0.733 -9.496 1.00 0.00 H new ATOM 0 HD2 TYR A 95 12.029 4.671 -8.045 1.00 0.00 H new ATOM 0 HE1 TYR A 95 12.176 1.298 -11.662 1.00 0.00 H new ATOM 0 HE2 TYR A 95 12.986 5.256 -10.244 1.00 0.00 H new ATOM 0 HH TYR A 95 13.229 4.614 -12.390 1.00 0.00 H new ATOM 1380 N LEU A 96 13.623 1.928 -5.330 1.00 0.00 N ATOM 1381 CA LEU A 96 15.076 1.927 -4.980 1.00 0.00 C ATOM 1382 C LEU A 96 15.654 0.580 -4.397 1.00 0.00 C ATOM 1383 O LEU A 96 16.837 0.297 -4.594 1.00 0.00 O ATOM 1384 CB LEU A 96 15.348 3.146 -4.055 1.00 0.00 C ATOM 1385 CG LEU A 96 15.031 4.566 -4.617 1.00 0.00 C ATOM 1386 CD1 LEU A 96 15.084 5.620 -3.499 1.00 0.00 C ATOM 1387 CD2 LEU A 96 15.968 4.963 -5.769 1.00 0.00 C ATOM 0 H LEU A 96 13.059 2.536 -4.736 1.00 0.00 H new ATOM 0 HA LEU A 96 15.628 2.015 -5.916 1.00 0.00 H new ATOM 0 HB2 LEU A 96 14.769 3.010 -3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 96 16.400 3.124 -3.772 1.00 0.00 H new ATOM 0 HG LEU A 96 14.019 4.526 -5.021 1.00 0.00 H new ATOM 0 HD11 LEU A 96 14.860 6.603 -3.914 1.00 0.00 H new ATOM 0 HD12 LEU A 96 14.350 5.374 -2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 96 16.080 5.632 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 96 15.706 5.959 -6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 96 16.999 4.964 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 96 15.865 4.248 -6.585 1.00 0.00 H new ATOM 1399 N GLU A 97 14.843 -0.274 -3.739 1.00 0.00 N ATOM 1400 CA GLU A 97 15.148 -1.726 -3.543 1.00 0.00 C ATOM 1401 C GLU A 97 15.225 -2.574 -4.863 1.00 0.00 C ATOM 1402 O GLU A 97 16.124 -3.409 -4.986 1.00 0.00 O ATOM 1403 CB GLU A 97 14.107 -2.342 -2.563 1.00 0.00 C ATOM 1404 CG GLU A 97 14.212 -1.876 -1.090 1.00 0.00 C ATOM 1405 CD GLU A 97 13.062 -2.349 -0.206 1.00 0.00 C ATOM 1406 OE1 GLU A 97 13.215 -3.650 0.181 1.00 0.00 O ATOM 1407 OE2 GLU A 97 12.118 -1.635 0.118 1.00 0.00 O ATOM 0 H GLU A 97 13.956 0.013 -3.325 1.00 0.00 H new ATOM 0 HA GLU A 97 16.154 -1.768 -3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 97 13.108 -2.106 -2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 97 14.208 -3.427 -2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 97 15.151 -2.238 -0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 97 14.251 -0.787 -1.066 1.00 0.00 H new ATOM 1414 N GLY A 98 14.324 -2.369 -5.846 1.00 0.00 N ATOM 1415 CA GLY A 98 14.530 -2.861 -7.241 1.00 0.00 C ATOM 1416 C GLY A 98 15.768 -2.329 -8.011 1.00 0.00 C ATOM 1417 O GLY A 98 16.513 -3.120 -8.592 1.00 0.00 O ATOM 0 H GLY A 98 13.446 -1.868 -5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 98 14.596 -3.949 -7.208 1.00 0.00 H new ATOM 0 HA3 GLY A 98 13.641 -2.613 -7.820 1.00 0.00 H new ATOM 1421 N GLN A 99 15.995 -1.005 -8.003 1.00 0.00 N ATOM 1422 CA GLN A 99 17.210 -0.376 -8.589 1.00 0.00 C ATOM 1423 C GLN A 99 18.458 -0.511 -7.650 1.00 0.00 C ATOM 1424 O GLN A 99 18.785 0.402 -6.881 1.00 0.00 O ATOM 1425 CB GLN A 99 16.894 1.115 -8.911 1.00 0.00 C ATOM 1426 CG GLN A 99 15.815 1.418 -9.986 1.00 0.00 C ATOM 1427 CD GLN A 99 16.076 0.941 -11.421 1.00 0.00 C ATOM 1428 OE1 GLN A 99 15.279 0.223 -12.014 1.00 0.00 O ATOM 1429 NE2 GLN A 99 17.166 1.327 -12.043 1.00 0.00 N ATOM 0 H GLN A 99 15.347 -0.333 -7.592 1.00 0.00 H new ATOM 0 HA GLN A 99 17.471 -0.900 -9.508 1.00 0.00 H new ATOM 0 HB2 GLN A 99 16.586 1.598 -7.984 1.00 0.00 H new ATOM 0 HB3 GLN A 99 17.822 1.592 -9.226 1.00 0.00 H new ATOM 0 HG2 GLN A 99 14.877 0.975 -9.652 1.00 0.00 H new ATOM 0 HG3 GLN A 99 15.665 2.497 -10.015 1.00 0.00 H new ATOM 0 HE21 GLN A 99 17.841 1.925 -11.566 1.00 0.00 H new ATOM 0 HE22 GLN A 99 17.338 1.029 -13.003 1.00 0.00 H new ATOM 1438 N GLN A 100 19.163 -1.650 -7.741 1.00 0.00 N ATOM 1439 CA GLN A 100 20.434 -1.888 -7.008 1.00 0.00 C ATOM 1440 C GLN A 100 21.558 -2.181 -8.029 1.00 0.00 C ATOM 1441 O GLN A 100 22.339 -1.246 -8.334 1.00 0.00 O ATOM 1442 CB GLN A 100 20.261 -2.970 -5.909 1.00 0.00 C ATOM 1443 CG GLN A 100 19.469 -2.506 -4.654 1.00 0.00 C ATOM 1444 CD GLN A 100 19.414 -3.548 -3.535 1.00 0.00 C ATOM 1445 OE1 GLN A 100 20.330 -3.690 -2.732 1.00 0.00 O ATOM 1446 NE2 GLN A 100 18.350 -4.305 -3.429 1.00 0.00 N ATOM 1447 OXT GLN A 100 21.672 -3.324 -8.531 1.00 0.00 O ATOM 0 H GLN A 100 18.875 -2.437 -8.323 1.00 0.00 H new ATOM 0 HA GLN A 100 20.729 -0.993 -6.460 1.00 0.00 H new ATOM 0 HB2 GLN A 100 19.753 -3.831 -6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 100 21.248 -3.308 -5.594 1.00 0.00 H new ATOM 0 HG2 GLN A 100 19.924 -1.594 -4.266 1.00 0.00 H new ATOM 0 HG3 GLN A 100 18.451 -2.253 -4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 100 17.580 -4.198 -4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 100 18.291 -5.001 -2.686 1.00 0.00 H new TER 1456 GLN A 100 HETATM 1457 FE HEC A 101 18.385 14.357 -3.989 1.00 0.00 FE HETATM 1458 CHA HEC A 101 21.249 13.692 -2.214 1.00 0.00 C HETATM 1459 CHB HEC A 101 17.360 11.328 -2.629 1.00 0.00 C HETATM 1460 CHC HEC A 101 15.383 15.057 -5.124 1.00 0.00 C HETATM 1461 CHD HEC A 101 19.527 16.962 -5.420 1.00 0.00 C HETATM 1462 NA HEC A 101 19.027 13.011 -2.640 1.00 0.00 N HETATM 1463 C1A HEC A 101 20.207 12.872 -2.068 1.00 0.00 C HETATM 1464 C2A HEC A 101 20.412 11.769 -1.299 1.00 0.00 C HETATM 1465 C3A HEC A 101 19.269 11.113 -1.379 1.00 0.00 C HETATM 1466 C4A HEC A 101 18.526 11.851 -2.246 1.00 0.00 C HETATM 1467 CMA HEC A 101 18.942 9.793 -0.649 1.00 0.00 C HETATM 1468 CAA HEC A 101 21.674 11.227 -0.581 1.00 0.00 C HETATM 1469 CBA HEC A 101 22.432 10.251 -1.521 1.00 0.00 C HETATM 1470 CGA HEC A 101 23.820 9.758 -1.111 1.00 0.00 C HETATM 1471 O1A HEC A 101 24.429 9.019 -1.921 1.00 0.00 O HETATM 1472 O2A HEC A 101 24.339 10.122 -0.032 1.00 0.00 O HETATM 1473 NB HEC A 101 16.802 13.367 -3.937 1.00 0.00 N HETATM 1474 C1B HEC A 101 16.449 12.054 -3.508 1.00 0.00 C HETATM 1475 C2B HEC A 101 15.182 11.623 -3.889 1.00 0.00 C HETATM 1476 C3B HEC A 101 14.565 12.714 -4.465 1.00 0.00 C HETATM 1477 C4B HEC A 101 15.530 13.744 -4.462 1.00 0.00 C HETATM 1478 CMB HEC A 101 14.631 10.195 -3.780 1.00 0.00 C HETATM 1479 CAB HEC A 101 13.158 12.724 -5.107 1.00 0.00 C HETATM 1480 CBB HEC A 101 12.053 12.578 -4.046 1.00 0.00 C HETATM 1481 NC HEC A 101 17.579 15.806 -4.847 1.00 0.00 N HETATM 1482 C1C HEC A 101 16.383 15.925 -5.326 1.00 0.00 C HETATM 1483 C2C HEC A 101 16.204 16.986 -6.147 1.00 0.00 C HETATM 1484 C3C HEC A 101 17.424 17.509 -6.298 1.00 0.00 C HETATM 1485 C4C HEC A 101 18.203 16.742 -5.493 1.00 0.00 C HETATM 1486 CMC HEC A 101 14.942 17.503 -6.859 1.00 0.00 C HETATM 1487 CAC HEC A 101 17.816 18.641 -7.292 1.00 0.00 C HETATM 1488 CBC HEC A 101 17.096 19.982 -7.073 1.00 0.00 C HETATM 1489 ND HEC A 101 20.087 15.020 -3.973 1.00 0.00 N HETATM 1490 C1D HEC A 101 20.497 16.201 -4.613 1.00 0.00 C HETATM 1491 C2D HEC A 101 21.786 16.639 -4.268 1.00 0.00 C HETATM 1492 C3D HEC A 101 22.263 15.739 -3.338 1.00 0.00 C HETATM 1493 C4D HEC A 101 21.236 14.802 -3.168 1.00 0.00 C HETATM 1494 CMD HEC A 101 22.523 17.864 -4.818 1.00 0.00 C HETATM 1495 CAD HEC A 101 23.616 15.793 -2.600 1.00 0.00 C HETATM 1496 CBD HEC A 101 23.482 16.454 -1.210 1.00 0.00 C HETATM 1497 CGD HEC A 101 24.752 16.569 -0.359 1.00 0.00 C HETATM 1498 O1D HEC A 101 25.884 16.433 -0.874 1.00 0.00 O HETATM 1499 O2D HEC A 101 24.611 16.829 0.854 1.00 0.00 O HETATM 0 HMD3 HEC A 101 22.638 17.765 -5.897 1.00 0.00 H new HETATM 0 HMD2 HEC A 101 21.950 18.764 -4.595 1.00 0.00 H new HETATM 0 HMD1 HEC A 101 23.506 17.936 -4.354 1.00 0.00 H new HETATM 0 HMC3 HEC A 101 14.557 16.730 -7.524 1.00 0.00 H new HETATM 0 HMC2 HEC A 101 14.184 17.755 -6.118 1.00 0.00 H new HETATM 0 HMC1 HEC A 101 15.190 18.391 -7.440 1.00 0.00 H new HETATM 0 HMB3 HEC A 101 15.253 9.519 -4.367 1.00 0.00 H new HETATM 0 HMB2 HEC A 101 14.639 9.880 -2.736 1.00 0.00 H new HETATM 0 HMB1 HEC A 101 13.609 10.169 -4.159 1.00 0.00 H new HETATM 0 HMA3 HEC A 101 19.647 9.021 -0.959 1.00 0.00 H new HETATM 0 HMA2 HEC A 101 19.020 9.944 0.428 1.00 0.00 H new HETATM 0 HMA1 HEC A 101 17.928 9.480 -0.899 1.00 0.00 H new HETATM 0 HBD2 HEC A 101 23.079 17.457 -1.351 1.00 0.00 H new HETATM 0 HBD1 HEC A 101 22.744 15.891 -0.639 1.00 0.00 H new HETATM 0 HBC3 HEC A 101 16.020 19.838 -7.175 1.00 0.00 H new HETATM 0 HBC2 HEC A 101 17.319 20.356 -6.074 1.00 0.00 H new HETATM 0 HBC1 HEC A 101 17.438 20.704 -7.815 1.00 0.00 H new HETATM 0 HBB3 HEC A 101 12.182 11.636 -3.513 1.00 0.00 H new HETATM 0 HBB2 HEC A 101 12.115 13.406 -3.339 1.00 0.00 H new HETATM 0 HBB1 HEC A 101 11.078 12.589 -4.533 1.00 0.00 H new HETATM 0 HBA2 HEC A 101 21.800 9.374 -1.665 1.00 0.00 H new HETATM 0 HBA1 HEC A 101 22.528 10.737 -2.492 1.00 0.00 H new HETATM 0 HAD2 HEC A 101 24.009 14.783 -2.486 1.00 0.00 H new HETATM 0 HAD1 HEC A 101 24.336 16.350 -3.200 1.00 0.00 H new HETATM 0 HAA2 HEC A 101 22.326 12.053 -0.297 1.00 0.00 H new HETATM 0 HAA1 HEC A 101 21.390 10.715 0.338 1.00 0.00 H new HETATM 0 HHD HEC A 101 19.922 17.784 -6.017 1.00 0.00 H new HETATM 0 HHC HEC A 101 14.390 15.339 -5.473 1.00 0.00 H new HETATM 0 HHB HEC A 101 17.081 10.335 -2.277 1.00 0.00 H new HETATM 0 HHA HEC A 101 22.138 13.530 -1.604 1.00 0.00 H new HETATM 0 H2D HEC A 101 23.679 17.077 1.029 1.00 0.00 H new HETATM 0 H2A HEC A 101 25.093 10.720 -0.217 1.00 0.00 H new