USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 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 Set 1.1: A 75 TYR OH : rot 31:sc= 1.33 USER MOD Set 1.2: A 79 HIS : no HE2:sc= 1.17 K(o=2.5,f=-3.6!) USER MOD Set 2.1: A 33 THR OG1 : rot 75:sc= 0.203 USER MOD Set 2.2: A 43 MET CE :methyl -127:sc= -4.6! (180deg=-5.9!) USER MOD Set 3.1: A 1 ALA N :NH3+ 165:sc= 2.32 (180deg=0.768) USER MOD Set 3.2: A 80 GLN : amide:sc= -3.47! C(o=-1.2!,f=-12!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 4 GLN : amide:sc= -3.2! C(o=-3.2!,f=-3!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.173 F(o=-1.1,f=-0.17) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= -0.0113 (180deg=-0.131) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0123 (180deg=-0.2) USER MOD Single : A 31 SER OG : rot 87:sc= 0.71 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc=-0.00853 X(o=-0.0085,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0557) USER MOD Single : A 68 THR OG1 : rot -57:sc= 1.72 USER MOD Single : A 73 THR OG1 : rot 98:sc= 1.16 USER MOD Single : A 74 LYS NZ :NH3+ -165:sc= -0.0115 (180deg=-0.321) USER MOD Single : A 101 SHW O3 : rot 25:sc= -0.983 USER MOD Single : A 101 SHW O33 : rot 126:sc= 0.183 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.089 -1.424 -2.940 1.00 2.05 N ATOM 2 CA ALA A 1 -15.466 -2.524 -2.051 1.00 1.60 C ATOM 3 C ALA A 1 -14.583 -3.721 -2.382 1.00 1.37 C ATOM 4 O ALA A 1 -14.674 -4.249 -3.498 1.00 1.60 O ATOM 5 CB ALA A 1 -16.936 -2.868 -2.252 1.00 1.97 C ATOM 0 H1 ALA A 1 -15.827 -0.691 -2.918 1.00 2.05 H new ATOM 0 H2 ALA A 1 -14.186 -1.016 -2.624 1.00 2.05 H new ATOM 0 H3 ALA A 1 -14.986 -1.782 -3.911 1.00 2.05 H new ATOM 0 HA ALA A 1 -15.326 -2.241 -1.008 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -17.212 -3.687 -1.588 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -17.548 -1.995 -2.025 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -17.101 -3.168 -3.287 1.00 1.97 H new ATOM 13 N ALA A 2 -13.709 -4.161 -1.464 1.00 1.02 N ATOM 14 CA ALA A 2 -12.845 -5.237 -1.798 1.00 0.88 C ATOM 15 C ALA A 2 -12.534 -6.008 -0.581 1.00 0.73 C ATOM 16 O ALA A 2 -12.363 -5.428 0.495 1.00 0.88 O ATOM 17 CB ALA A 2 -11.559 -4.725 -2.445 1.00 0.88 C ATOM 0 H ALA A 2 -13.603 -3.785 -0.522 1.00 1.02 H new ATOM 0 HA ALA A 2 -13.347 -5.882 -2.519 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -10.915 -5.569 -2.691 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -11.803 -4.177 -3.355 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.041 -4.063 -1.751 1.00 0.88 H new ATOM 23 N THR A 3 -12.506 -7.298 -0.731 1.00 0.54 N ATOM 24 CA THR A 3 -12.133 -8.183 0.318 1.00 0.48 C ATOM 25 C THR A 3 -10.686 -7.848 0.652 1.00 0.39 C ATOM 26 O THR A 3 -9.891 -7.652 -0.256 1.00 0.37 O ATOM 27 CB THR A 3 -12.246 -9.620 -0.201 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.522 -9.766 -0.856 1.00 1.05 O ATOM 29 CG2 THR A 3 -12.178 -10.598 0.946 1.00 0.94 C ATOM 0 H THR A 3 -12.747 -7.768 -1.604 1.00 0.54 H new ATOM 0 HA THR A 3 -12.766 -8.085 1.200 1.00 0.48 H new ATOM 0 HB THR A 3 -11.426 -9.822 -0.891 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.612 -10.680 -1.197 1.00 1.05 H new ATOM 0 HG21 THR A 3 -12.260 -11.615 0.562 1.00 0.94 H new ATOM 0 HG22 THR A 3 -11.228 -10.482 1.467 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.997 -10.405 1.638 1.00 0.94 H new ATOM 37 N GLN A 4 -10.370 -7.726 1.920 1.00 0.39 N ATOM 38 CA GLN A 4 -9.055 -7.269 2.374 1.00 0.34 C ATOM 39 C GLN A 4 -7.874 -8.011 1.738 1.00 0.27 C ATOM 40 O GLN A 4 -6.816 -7.431 1.531 1.00 0.25 O ATOM 41 CB GLN A 4 -8.971 -7.299 3.864 1.00 0.47 C ATOM 42 CG GLN A 4 -9.987 -6.398 4.503 1.00 0.63 C ATOM 43 CD GLN A 4 -9.859 -6.405 6.011 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.477 -7.220 6.696 1.00 1.25 O ATOM 45 NE2 GLN A 4 -9.056 -5.513 6.538 1.00 1.20 N ATOM 0 H GLN A 4 -11.016 -7.940 2.680 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.965 -6.239 2.029 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.120 -8.320 4.215 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.971 -6.997 4.177 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.860 -5.382 4.130 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.990 -6.719 4.220 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -8.561 -4.854 5.937 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -8.926 -5.478 7.549 1.00 1.20 H new ATOM 54 N GLU A 5 -8.076 -9.268 1.408 1.00 0.33 N ATOM 55 CA GLU A 5 -7.071 -10.077 0.706 1.00 0.37 C ATOM 56 C GLU A 5 -6.765 -9.475 -0.655 1.00 0.30 C ATOM 57 O GLU A 5 -5.625 -9.404 -1.062 1.00 0.32 O ATOM 58 CB GLU A 5 -7.568 -11.499 0.506 1.00 0.56 C ATOM 59 CG GLU A 5 -7.840 -12.254 1.781 1.00 0.85 C ATOM 60 CD GLU A 5 -8.325 -13.641 1.505 1.00 1.42 C ATOM 61 OE1 GLU A 5 -7.511 -14.513 1.162 1.00 2.30 O ATOM 62 OE2 GLU A 5 -9.538 -13.884 1.645 1.00 1.67 O ATOM 0 H GLU A 5 -8.940 -9.770 1.614 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.169 -10.090 1.318 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.483 -11.470 -0.086 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.829 -12.050 -0.076 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -6.930 -12.298 2.380 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -8.584 -11.718 2.371 1.00 0.85 H new ATOM 69 N GLU A 6 -7.799 -8.988 -1.305 1.00 0.31 N ATOM 70 CA GLU A 6 -7.718 -8.404 -2.633 1.00 0.34 C ATOM 71 C GLU A 6 -7.074 -7.024 -2.525 1.00 0.25 C ATOM 72 O GLU A 6 -6.461 -6.525 -3.464 1.00 0.27 O ATOM 73 CB GLU A 6 -9.137 -8.280 -3.200 1.00 0.47 C ATOM 74 CG GLU A 6 -9.227 -7.848 -4.645 1.00 0.57 C ATOM 75 CD GLU A 6 -8.651 -8.876 -5.566 1.00 1.19 C ATOM 76 OE1 GLU A 6 -9.321 -9.891 -5.836 1.00 1.92 O ATOM 77 OE2 GLU A 6 -7.516 -8.709 -6.023 1.00 1.75 O ATOM 0 H GLU A 6 -8.743 -8.985 -0.919 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.117 -9.030 -3.293 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.636 -9.243 -3.096 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.691 -7.566 -2.591 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.270 -7.668 -4.907 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.698 -6.904 -4.776 1.00 0.57 H new ATOM 84 N ILE A 7 -7.226 -6.423 -1.370 1.00 0.21 N ATOM 85 CA ILE A 7 -6.638 -5.146 -1.087 1.00 0.19 C ATOM 86 C ILE A 7 -5.132 -5.352 -0.936 1.00 0.18 C ATOM 87 O ILE A 7 -4.341 -4.763 -1.660 1.00 0.21 O ATOM 88 CB ILE A 7 -7.209 -4.572 0.222 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.742 -4.568 0.184 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.672 -3.170 0.463 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.390 -3.954 1.408 1.00 0.29 C ATOM 0 H ILE A 7 -7.766 -6.813 -0.598 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.858 -4.446 -1.893 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.891 -5.208 1.048 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.071 -4.022 -0.700 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.095 -5.594 0.075 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.085 -2.777 1.392 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.585 -3.204 0.534 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -6.961 -2.522 -0.365 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.474 -3.990 1.302 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.093 -4.513 2.296 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.069 -2.917 1.508 1.00 0.29 H new ATOM 103 N VAL A 8 -4.764 -6.210 -0.003 1.00 0.18 N ATOM 104 CA VAL A 8 -3.376 -6.564 0.251 1.00 0.20 C ATOM 105 C VAL A 8 -2.703 -7.063 -1.032 1.00 0.23 C ATOM 106 O VAL A 8 -1.615 -6.612 -1.386 1.00 0.26 O ATOM 107 CB VAL A 8 -3.287 -7.644 1.361 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.879 -8.194 1.468 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.712 -7.051 2.697 1.00 0.23 C ATOM 0 H VAL A 8 -5.427 -6.687 0.608 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.851 -5.671 0.591 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.958 -8.462 1.098 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.842 -8.949 2.253 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.591 -8.644 0.518 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.190 -7.385 1.710 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.647 -7.815 3.471 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.055 -6.220 2.952 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.739 -6.693 2.626 1.00 0.23 H new ATOM 119 N ALA A 9 -3.361 -7.970 -1.729 1.00 0.24 N ATOM 120 CA ALA A 9 -2.830 -8.506 -2.970 1.00 0.28 C ATOM 121 C ALA A 9 -2.737 -7.420 -4.053 1.00 0.26 C ATOM 122 O ALA A 9 -1.817 -7.435 -4.869 1.00 0.29 O ATOM 123 CB ALA A 9 -3.634 -9.701 -3.441 1.00 0.32 C ATOM 0 H ALA A 9 -4.267 -8.352 -1.457 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.816 -8.855 -2.774 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.212 -10.080 -4.372 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.601 -10.483 -2.683 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.669 -9.401 -3.607 1.00 0.32 H new ATOM 129 N GLY A 10 -3.673 -6.460 -4.021 1.00 0.24 N ATOM 130 CA GLY A 10 -3.640 -5.320 -4.931 1.00 0.25 C ATOM 131 C GLY A 10 -2.413 -4.506 -4.672 1.00 0.25 C ATOM 132 O GLY A 10 -1.717 -4.106 -5.590 1.00 0.31 O ATOM 0 H GLY A 10 -4.460 -6.456 -3.372 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.647 -5.667 -5.964 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.531 -4.707 -4.794 1.00 0.25 H new ATOM 136 N LEU A 11 -2.139 -4.290 -3.402 1.00 0.21 N ATOM 137 CA LEU A 11 -0.942 -3.603 -2.973 1.00 0.22 C ATOM 138 C LEU A 11 0.273 -4.372 -3.450 1.00 0.23 C ATOM 139 O LEU A 11 1.149 -3.818 -4.085 1.00 0.26 O ATOM 140 CB LEU A 11 -0.902 -3.501 -1.446 1.00 0.22 C ATOM 141 CG LEU A 11 -1.979 -2.652 -0.780 1.00 0.23 C ATOM 142 CD1 LEU A 11 -1.899 -2.807 0.725 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.810 -1.191 -1.161 1.00 0.29 C ATOM 0 H LEU A 11 -2.744 -4.588 -2.637 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.942 -2.598 -3.396 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -0.965 -4.510 -1.037 1.00 0.22 H new ATOM 0 HB3 LEU A 11 0.070 -3.101 -1.159 1.00 0.22 H new ATOM 0 HG LEU A 11 -2.956 -2.992 -1.123 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.671 -2.198 1.195 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.050 -3.853 0.992 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -0.919 -2.482 1.073 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.586 -0.597 -0.678 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.830 -0.841 -0.836 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.892 -1.085 -2.243 1.00 0.29 H new ATOM 155 N ALA A 12 0.265 -5.662 -3.184 1.00 0.21 N ATOM 156 CA ALA A 12 1.347 -6.572 -3.519 1.00 0.22 C ATOM 157 C ALA A 12 1.721 -6.525 -5.002 1.00 0.23 C ATOM 158 O ALA A 12 2.908 -6.437 -5.346 1.00 0.24 O ATOM 159 CB ALA A 12 0.979 -7.983 -3.104 1.00 0.24 C ATOM 0 H ALA A 12 -0.516 -6.122 -2.715 1.00 0.21 H new ATOM 0 HA ALA A 12 2.229 -6.247 -2.967 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.794 -8.661 -3.358 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.804 -8.012 -2.029 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.074 -8.292 -3.627 1.00 0.24 H new ATOM 165 N GLU A 13 0.719 -6.539 -5.875 1.00 0.24 N ATOM 166 CA GLU A 13 0.971 -6.508 -7.316 1.00 0.28 C ATOM 167 C GLU A 13 1.520 -5.159 -7.795 1.00 0.25 C ATOM 168 O GLU A 13 2.166 -5.076 -8.844 1.00 0.33 O ATOM 169 CB GLU A 13 -0.243 -6.991 -8.126 1.00 0.44 C ATOM 170 CG GLU A 13 -1.528 -6.236 -7.859 1.00 0.53 C ATOM 171 CD GLU A 13 -2.703 -6.815 -8.589 1.00 1.02 C ATOM 172 OE1 GLU A 13 -3.321 -7.765 -8.106 1.00 1.46 O ATOM 173 OE2 GLU A 13 -3.046 -6.330 -9.673 1.00 1.23 O ATOM 0 H GLU A 13 -0.267 -6.571 -5.616 1.00 0.24 H new ATOM 0 HA GLU A 13 1.768 -7.227 -7.508 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.007 -6.914 -9.187 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.408 -8.047 -7.912 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.732 -6.242 -6.788 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.400 -5.194 -8.153 1.00 0.53 H new ATOM 180 N ILE A 14 1.282 -4.133 -7.022 1.00 0.23 N ATOM 181 CA ILE A 14 1.805 -2.807 -7.294 1.00 0.25 C ATOM 182 C ILE A 14 3.215 -2.686 -6.700 1.00 0.22 C ATOM 183 O ILE A 14 4.133 -2.163 -7.328 1.00 0.22 O ATOM 184 CB ILE A 14 0.865 -1.752 -6.675 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.492 -1.834 -7.356 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.443 -0.346 -6.794 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.556 -1.036 -6.673 1.00 0.41 C ATOM 0 H ILE A 14 0.715 -4.188 -6.176 1.00 0.23 H new ATOM 0 HA ILE A 14 1.861 -2.640 -8.370 1.00 0.25 H new ATOM 0 HB ILE A 14 0.755 -1.963 -5.611 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.394 -1.487 -8.385 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.804 -2.877 -7.400 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.753 0.370 -6.347 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.400 -0.301 -6.274 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.590 -0.101 -7.846 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.495 -1.143 -7.215 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.683 -1.397 -5.652 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.266 0.015 -6.653 1.00 0.41 H new ATOM 199 N VAL A 15 3.375 -3.190 -5.498 1.00 0.21 N ATOM 200 CA VAL A 15 4.653 -3.175 -4.793 1.00 0.19 C ATOM 201 C VAL A 15 5.708 -3.960 -5.563 1.00 0.18 C ATOM 202 O VAL A 15 6.833 -3.508 -5.706 1.00 0.22 O ATOM 203 CB VAL A 15 4.518 -3.730 -3.344 1.00 0.22 C ATOM 204 CG1 VAL A 15 5.872 -3.845 -2.652 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.613 -2.840 -2.527 1.00 0.29 C ATOM 0 H VAL A 15 2.620 -3.628 -4.970 1.00 0.21 H new ATOM 0 HA VAL A 15 4.971 -2.135 -4.725 1.00 0.19 H new ATOM 0 HB VAL A 15 4.088 -4.729 -3.418 1.00 0.22 H new ATOM 0 HG11 VAL A 15 5.733 -4.236 -1.644 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.514 -4.520 -3.218 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.338 -2.861 -2.599 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.527 -3.239 -1.516 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.032 -1.835 -2.486 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.626 -2.803 -2.988 1.00 0.29 H new ATOM 215 N ASN A 16 5.341 -5.111 -6.077 1.00 0.17 N ATOM 216 CA ASN A 16 6.282 -5.945 -6.834 1.00 0.19 C ATOM 217 C ASN A 16 6.731 -5.214 -8.104 1.00 0.22 C ATOM 218 O ASN A 16 7.855 -5.376 -8.575 1.00 0.27 O ATOM 219 CB ASN A 16 5.635 -7.270 -7.223 1.00 0.23 C ATOM 220 CG ASN A 16 6.649 -8.342 -7.621 1.00 0.31 C ATOM 221 OD1 ASN A 16 7.693 -8.488 -6.847 1.00 0.64 O flip ATOM 222 ND2 ASN A 16 6.421 -9.114 -8.549 1.00 0.29 N flip ATOM 0 H ASN A 16 4.403 -5.502 -5.992 1.00 0.17 H new ATOM 0 HA ASN A 16 7.146 -6.142 -6.199 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.039 -7.635 -6.386 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.949 -7.102 -8.053 1.00 0.23 H new ATOM 0 HD21 ASN A 16 5.599 -8.976 -9.137 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.054 -9.893 -8.732 1.00 0.29 H new ATOM 229 N GLU A 17 5.848 -4.375 -8.603 1.00 0.23 N ATOM 230 CA GLU A 17 6.067 -3.603 -9.805 1.00 0.29 C ATOM 231 C GLU A 17 6.956 -2.370 -9.517 1.00 0.30 C ATOM 232 O GLU A 17 7.990 -2.171 -10.162 1.00 0.44 O ATOM 233 CB GLU A 17 4.693 -3.163 -10.347 1.00 0.38 C ATOM 234 CG GLU A 17 4.718 -2.348 -11.625 1.00 0.63 C ATOM 235 CD GLU A 17 5.282 -3.106 -12.796 1.00 1.21 C ATOM 236 OE1 GLU A 17 4.539 -3.839 -13.457 1.00 1.48 O ATOM 237 OE2 GLU A 17 6.486 -2.973 -13.085 1.00 2.00 O ATOM 0 H GLU A 17 4.938 -4.208 -8.174 1.00 0.23 H new ATOM 0 HA GLU A 17 6.587 -4.212 -10.545 1.00 0.29 H new ATOM 0 HB2 GLU A 17 4.089 -4.054 -10.518 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.189 -2.580 -9.576 1.00 0.38 H new ATOM 0 HG2 GLU A 17 3.705 -2.025 -11.863 1.00 0.63 H new ATOM 0 HG3 GLU A 17 5.310 -1.447 -11.463 1.00 0.63 H new ATOM 244 N ILE A 18 6.555 -1.575 -8.539 1.00 0.23 N ATOM 245 CA ILE A 18 7.237 -0.313 -8.223 1.00 0.25 C ATOM 246 C ILE A 18 8.408 -0.499 -7.235 1.00 0.25 C ATOM 247 O ILE A 18 9.525 -0.081 -7.510 1.00 0.28 O ATOM 248 CB ILE A 18 6.209 0.701 -7.638 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.128 0.993 -8.676 1.00 0.27 C ATOM 250 CG2 ILE A 18 6.904 1.991 -7.250 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.945 1.758 -8.156 1.00 0.28 C ATOM 0 H ILE A 18 5.754 -1.776 -7.940 1.00 0.23 H new ATOM 0 HA ILE A 18 7.661 0.069 -9.152 1.00 0.25 H new ATOM 0 HB ILE A 18 5.753 0.266 -6.749 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.574 1.555 -9.496 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.778 0.048 -9.091 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.173 2.690 -6.843 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.665 1.782 -6.498 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.374 2.430 -8.130 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.231 1.918 -8.964 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.468 1.191 -7.357 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.276 2.722 -7.769 1.00 0.28 H new ATOM 263 N ALA A 19 8.149 -1.128 -6.104 1.00 0.23 N ATOM 264 CA ALA A 19 9.166 -1.308 -5.062 1.00 0.26 C ATOM 265 C ALA A 19 10.154 -2.387 -5.459 1.00 0.26 C ATOM 266 O ALA A 19 11.353 -2.279 -5.193 1.00 0.34 O ATOM 267 CB ALA A 19 8.499 -1.708 -3.762 1.00 0.28 C ATOM 0 H ALA A 19 7.239 -1.528 -5.874 1.00 0.23 H new ATOM 0 HA ALA A 19 9.698 -0.365 -4.936 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.257 -1.841 -2.990 1.00 0.28 H new ATOM 0 HB2 ALA A 19 7.802 -0.928 -3.456 1.00 0.28 H new ATOM 0 HB3 ALA A 19 7.957 -2.643 -3.904 1.00 0.28 H new ATOM 273 N GLY A 20 9.631 -3.426 -6.092 1.00 0.23 N ATOM 274 CA GLY A 20 10.443 -4.551 -6.502 1.00 0.26 C ATOM 275 C GLY A 20 10.394 -5.656 -5.476 1.00 0.29 C ATOM 276 O GLY A 20 11.048 -6.682 -5.612 1.00 0.46 O ATOM 0 H GLY A 20 8.643 -3.509 -6.332 1.00 0.23 H new ATOM 0 HA2 GLY A 20 10.092 -4.927 -7.463 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.474 -4.227 -6.644 1.00 0.26 H new ATOM 280 N ILE A 21 9.597 -5.447 -4.457 1.00 0.27 N ATOM 281 CA ILE A 21 9.465 -6.388 -3.368 1.00 0.30 C ATOM 282 C ILE A 21 8.384 -7.410 -3.701 1.00 0.28 C ATOM 283 O ILE A 21 7.330 -7.036 -4.204 1.00 0.28 O ATOM 284 CB ILE A 21 9.128 -5.653 -2.031 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.242 -4.656 -1.668 1.00 0.37 C ATOM 286 CG2 ILE A 21 8.881 -6.631 -0.880 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.620 -5.284 -1.520 1.00 0.42 C ATOM 0 H ILE A 21 9.017 -4.614 -4.358 1.00 0.27 H new ATOM 0 HA ILE A 21 10.416 -6.903 -3.235 1.00 0.30 H new ATOM 0 HB ILE A 21 8.200 -5.103 -2.189 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.288 -3.885 -2.437 1.00 0.37 H new ATOM 0 HG13 ILE A 21 9.979 -4.160 -0.734 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.651 -6.074 0.028 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.043 -7.282 -1.129 1.00 0.36 H new ATOM 0 HG23 ILE A 21 9.774 -7.235 -0.718 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.346 -4.512 -1.264 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.595 -6.035 -0.730 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.908 -5.755 -2.460 1.00 0.42 H new ATOM 299 N PRO A 22 8.700 -8.717 -3.539 1.00 0.31 N ATOM 300 CA PRO A 22 7.784 -9.834 -3.716 1.00 0.34 C ATOM 301 C PRO A 22 6.346 -9.563 -3.313 1.00 0.30 C ATOM 302 O PRO A 22 6.063 -9.059 -2.218 1.00 0.28 O ATOM 303 CB PRO A 22 8.384 -10.925 -2.801 1.00 0.39 C ATOM 304 CG PRO A 22 9.716 -10.396 -2.355 1.00 0.41 C ATOM 305 CD PRO A 22 10.024 -9.229 -3.232 1.00 0.36 C ATOM 0 HA PRO A 22 7.708 -10.093 -4.772 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.735 -11.120 -1.947 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.497 -11.867 -3.338 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.683 -10.096 -1.308 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.487 -11.162 -2.443 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.639 -8.488 -2.722 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.564 -9.527 -4.131 1.00 0.36 H new ATOM 313 N VAL A 23 5.448 -9.956 -4.208 1.00 0.31 N ATOM 314 CA VAL A 23 3.997 -9.919 -4.011 1.00 0.29 C ATOM 315 C VAL A 23 3.682 -10.691 -2.741 1.00 0.29 C ATOM 316 O VAL A 23 2.792 -10.356 -1.975 1.00 0.42 O ATOM 317 CB VAL A 23 3.279 -10.652 -5.209 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.768 -10.723 -5.029 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.609 -9.999 -6.532 1.00 0.41 C ATOM 0 H VAL A 23 5.714 -10.322 -5.122 1.00 0.31 H new ATOM 0 HA VAL A 23 3.657 -8.885 -3.951 1.00 0.29 H new ATOM 0 HB VAL A 23 3.661 -11.673 -5.212 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.324 -11.237 -5.881 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.536 -11.269 -4.115 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.362 -9.714 -4.962 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.098 -10.528 -7.336 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.281 -8.960 -6.516 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.686 -10.038 -6.698 1.00 0.41 H new ATOM 329 N GLU A 24 4.477 -11.692 -2.520 1.00 0.31 N ATOM 330 CA GLU A 24 4.284 -12.592 -1.427 1.00 0.36 C ATOM 331 C GLU A 24 4.946 -12.131 -0.120 1.00 0.35 C ATOM 332 O GLU A 24 4.713 -12.721 0.931 1.00 0.48 O ATOM 333 CB GLU A 24 4.705 -14.003 -1.799 1.00 0.55 C ATOM 334 CG GLU A 24 6.142 -14.116 -2.271 1.00 1.41 C ATOM 335 CD GLU A 24 6.485 -15.506 -2.699 1.00 1.82 C ATOM 336 OE1 GLU A 24 6.258 -15.853 -3.872 1.00 2.01 O ATOM 337 OE2 GLU A 24 6.999 -16.278 -1.881 1.00 2.34 O ATOM 0 H GLU A 24 5.287 -11.909 -3.101 1.00 0.31 H new ATOM 0 HA GLU A 24 3.213 -12.593 -1.225 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.566 -14.652 -0.935 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.046 -14.372 -2.584 1.00 0.55 H new ATOM 0 HG2 GLU A 24 6.305 -13.430 -3.103 1.00 1.41 H new ATOM 0 HG3 GLU A 24 6.812 -13.808 -1.468 1.00 1.41 H new ATOM 344 N ASP A 25 5.756 -11.085 -0.180 1.00 0.30 N ATOM 345 CA ASP A 25 6.398 -10.573 1.042 1.00 0.32 C ATOM 346 C ASP A 25 5.474 -9.543 1.643 1.00 0.29 C ATOM 347 O ASP A 25 5.516 -9.225 2.826 1.00 0.32 O ATOM 348 CB ASP A 25 7.772 -9.952 0.738 1.00 0.38 C ATOM 349 CG ASP A 25 8.622 -9.774 1.987 1.00 0.46 C ATOM 350 OD1 ASP A 25 8.896 -10.793 2.651 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.089 -8.653 2.282 1.00 0.53 O ATOM 0 H ASP A 25 5.987 -10.578 -1.034 1.00 0.30 H new ATOM 0 HA ASP A 25 6.570 -11.392 1.740 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.304 -10.585 0.028 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.631 -8.984 0.258 1.00 0.38 H new ATOM 356 N VAL A 26 4.586 -9.085 0.800 1.00 0.27 N ATOM 357 CA VAL A 26 3.568 -8.130 1.120 1.00 0.27 C ATOM 358 C VAL A 26 2.414 -8.868 1.792 1.00 0.29 C ATOM 359 O VAL A 26 1.483 -9.367 1.151 1.00 0.37 O ATOM 360 CB VAL A 26 3.115 -7.387 -0.170 1.00 0.29 C ATOM 361 CG1 VAL A 26 1.887 -6.534 0.066 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.247 -6.503 -0.663 1.00 0.38 C ATOM 0 H VAL A 26 4.555 -9.385 -0.174 1.00 0.27 H new ATOM 0 HA VAL A 26 3.946 -7.374 1.808 1.00 0.27 H new ATOM 0 HB VAL A 26 2.861 -8.141 -0.915 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.607 -6.034 -0.862 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.064 -7.166 0.400 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.104 -5.787 0.829 1.00 0.40 H new ATOM 0 HG21 VAL A 26 3.934 -5.981 -1.567 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.502 -5.775 0.107 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.119 -7.118 -0.884 1.00 0.38 H new ATOM 372 N LYS A 27 2.611 -9.098 3.053 1.00 0.33 N ATOM 373 CA LYS A 27 1.648 -9.748 3.895 1.00 0.38 C ATOM 374 C LYS A 27 0.766 -8.714 4.554 1.00 0.43 C ATOM 375 O LYS A 27 0.152 -7.924 3.866 1.00 0.98 O ATOM 376 CB LYS A 27 2.380 -10.631 4.900 1.00 0.57 C ATOM 377 CG LYS A 27 3.094 -11.809 4.261 1.00 0.47 C ATOM 378 CD LYS A 27 2.084 -12.800 3.710 1.00 0.96 C ATOM 379 CE LYS A 27 2.744 -14.008 3.081 1.00 1.16 C ATOM 380 NZ LYS A 27 3.568 -14.785 4.042 1.00 1.67 N ATOM 0 H LYS A 27 3.467 -8.833 3.540 1.00 0.33 H new ATOM 0 HA LYS A 27 0.993 -10.393 3.308 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.107 -10.026 5.442 1.00 0.57 H new ATOM 0 HB3 LYS A 27 1.665 -11.004 5.633 1.00 0.57 H new ATOM 0 HG2 LYS A 27 3.744 -11.458 3.460 1.00 0.47 H new ATOM 0 HG3 LYS A 27 3.731 -12.300 4.997 1.00 0.47 H new ATOM 0 HD2 LYS A 27 1.425 -13.127 4.514 1.00 0.96 H new ATOM 0 HD3 LYS A 27 1.459 -12.303 2.968 1.00 0.96 H new ATOM 0 HE2 LYS A 27 1.976 -14.658 2.661 1.00 1.16 H new ATOM 0 HE3 LYS A 27 3.373 -13.682 2.253 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 3.855 -15.684 3.605 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 4.415 -14.237 4.295 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 3.012 -14.978 4.899 1.00 1.67 H new ATOM 394 N LEU A 28 0.700 -8.679 5.866 1.00 0.37 N ATOM 395 CA LEU A 28 -0.148 -7.684 6.487 1.00 0.37 C ATOM 396 C LEU A 28 0.555 -6.987 7.664 1.00 0.41 C ATOM 397 O LEU A 28 0.271 -5.835 7.985 1.00 0.55 O ATOM 398 CB LEU A 28 -1.483 -8.322 6.859 1.00 0.51 C ATOM 399 CG LEU A 28 -2.650 -7.375 7.104 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.933 -8.086 6.793 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.688 -6.877 8.539 1.00 0.99 C ATOM 0 H LEU A 28 1.200 -9.299 6.503 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.354 -6.884 5.776 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.765 -9.010 6.062 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.335 -8.920 7.759 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.521 -6.509 6.455 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.773 -7.413 6.966 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.930 -8.402 5.750 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -4.030 -8.960 7.437 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.536 -6.205 8.668 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -2.791 -7.725 9.216 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.764 -6.343 8.764 1.00 0.99 H new ATOM 413 N ASP A 29 1.530 -7.649 8.229 1.00 0.41 N ATOM 414 CA ASP A 29 2.295 -7.117 9.373 1.00 0.51 C ATOM 415 C ASP A 29 3.505 -6.348 8.851 1.00 0.45 C ATOM 416 O ASP A 29 4.223 -5.680 9.580 1.00 0.63 O ATOM 417 CB ASP A 29 2.745 -8.294 10.267 1.00 0.66 C ATOM 418 CG ASP A 29 3.603 -7.888 11.452 1.00 1.43 C ATOM 419 OD1 ASP A 29 3.057 -7.387 12.451 1.00 1.81 O ATOM 420 OD2 ASP A 29 4.838 -8.036 11.390 1.00 2.11 O ATOM 0 H ASP A 29 1.832 -8.574 7.924 1.00 0.41 H new ATOM 0 HA ASP A 29 1.676 -6.441 9.962 1.00 0.51 H new ATOM 0 HB2 ASP A 29 1.860 -8.814 10.635 1.00 0.66 H new ATOM 0 HB3 ASP A 29 3.302 -9.005 9.657 1.00 0.66 H new ATOM 425 N LYS A 30 3.648 -6.382 7.561 1.00 0.31 N ATOM 426 CA LYS A 30 4.802 -5.847 6.888 1.00 0.30 C ATOM 427 C LYS A 30 4.697 -4.359 6.680 1.00 0.28 C ATOM 428 O LYS A 30 3.765 -3.871 6.053 1.00 0.35 O ATOM 429 CB LYS A 30 4.974 -6.554 5.552 1.00 0.33 C ATOM 430 CG LYS A 30 5.496 -7.978 5.663 1.00 0.37 C ATOM 431 CD LYS A 30 6.972 -7.990 6.041 1.00 0.38 C ATOM 432 CE LYS A 30 7.500 -9.397 6.265 1.00 0.48 C ATOM 433 NZ LYS A 30 6.861 -10.042 7.426 1.00 1.02 N ATOM 0 H LYS A 30 2.956 -6.789 6.932 1.00 0.31 H new ATOM 0 HA LYS A 30 5.674 -6.021 7.519 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.014 -6.570 5.036 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.659 -5.975 4.933 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.921 -8.523 6.412 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.356 -8.496 4.714 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.550 -7.509 5.252 1.00 0.38 H new ATOM 0 HD3 LYS A 30 7.117 -7.402 6.947 1.00 0.38 H new ATOM 0 HE2 LYS A 30 7.324 -9.998 5.373 1.00 0.48 H new ATOM 0 HE3 LYS A 30 8.579 -9.361 6.417 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 7.391 -10.899 7.682 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 6.858 -9.383 8.231 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 5.882 -10.299 7.185 1.00 1.02 H new ATOM 447 N SER A 31 5.619 -3.640 7.207 1.00 0.26 N ATOM 448 CA SER A 31 5.660 -2.259 6.996 1.00 0.28 C ATOM 449 C SER A 31 6.397 -2.016 5.687 1.00 0.43 C ATOM 450 O SER A 31 7.504 -2.509 5.523 1.00 1.05 O ATOM 451 CB SER A 31 6.412 -1.626 8.140 1.00 0.28 C ATOM 452 OG SER A 31 5.950 -2.124 9.392 1.00 1.16 O ATOM 0 H SER A 31 6.366 -4.005 7.798 1.00 0.26 H new ATOM 0 HA SER A 31 4.659 -1.830 6.944 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.478 -1.828 8.035 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.288 -0.544 8.107 1.00 0.28 H new ATOM 0 HG SER A 31 6.440 -2.941 9.620 1.00 1.16 H new ATOM 458 N PHE A 32 5.727 -1.391 4.737 1.00 0.26 N ATOM 459 CA PHE A 32 6.327 -0.958 3.444 1.00 0.25 C ATOM 460 C PHE A 32 7.807 -0.546 3.532 1.00 0.26 C ATOM 461 O PHE A 32 8.705 -1.375 3.387 1.00 0.32 O ATOM 462 CB PHE A 32 5.514 0.175 2.825 1.00 0.32 C ATOM 463 CG PHE A 32 4.222 -0.276 2.229 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.165 -0.743 0.932 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.057 -0.219 2.963 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.967 -1.150 0.381 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.861 -0.622 2.417 1.00 0.28 C ATOM 468 CZ PHE A 32 1.832 -1.138 1.122 1.00 0.32 C ATOM 0 H PHE A 32 4.738 -1.157 4.822 1.00 0.26 H new ATOM 0 HA PHE A 32 6.295 -1.841 2.806 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.310 0.925 3.589 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.111 0.661 2.053 1.00 0.32 H new ATOM 0 HD1 PHE A 32 5.068 -0.791 0.341 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.084 0.146 3.979 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.934 -1.480 -0.647 1.00 0.36 H new ATOM 0 HE2 PHE A 32 0.948 -0.539 2.989 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.911 -1.526 0.712 1.00 0.32 H new ATOM 478 N THR A 33 8.068 0.693 3.747 1.00 0.27 N ATOM 479 CA THR A 33 9.426 1.161 3.900 1.00 0.31 C ATOM 480 C THR A 33 9.992 0.949 5.307 1.00 0.33 C ATOM 481 O THR A 33 10.357 1.913 5.983 1.00 0.47 O ATOM 482 CB THR A 33 9.467 2.612 3.534 1.00 0.37 C ATOM 483 OG1 THR A 33 8.169 3.181 3.823 1.00 0.47 O ATOM 484 CG2 THR A 33 9.795 2.762 2.079 1.00 0.39 C ATOM 0 H THR A 33 7.358 1.421 3.824 1.00 0.27 H new ATOM 0 HA THR A 33 10.059 0.570 3.238 1.00 0.31 H new ATOM 0 HB THR A 33 10.236 3.130 4.107 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.068 3.291 4.792 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.823 3.820 1.820 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.767 2.313 1.877 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.033 2.262 1.481 1.00 0.39 H new ATOM 492 N ASP A 34 10.062 -0.307 5.739 1.00 0.34 N ATOM 493 CA ASP A 34 10.584 -0.630 7.070 1.00 0.39 C ATOM 494 C ASP A 34 10.804 -2.146 7.206 1.00 0.42 C ATOM 495 O ASP A 34 11.866 -2.594 7.614 1.00 0.57 O ATOM 496 CB ASP A 34 9.623 -0.107 8.143 1.00 0.43 C ATOM 497 CG ASP A 34 10.186 -0.176 9.541 1.00 0.59 C ATOM 498 OD1 ASP A 34 11.047 0.654 9.875 1.00 0.72 O ATOM 499 OD2 ASP A 34 9.775 -1.039 10.339 1.00 0.73 O ATOM 0 H ASP A 34 9.766 -1.116 5.193 1.00 0.34 H new ATOM 0 HA ASP A 34 11.549 -0.143 7.207 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.364 0.927 7.915 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.699 -0.683 8.103 1.00 0.43 H new ATOM 504 N ASP A 35 9.797 -2.923 6.838 1.00 0.36 N ATOM 505 CA ASP A 35 9.890 -4.402 6.813 1.00 0.43 C ATOM 506 C ASP A 35 10.248 -4.854 5.414 1.00 0.44 C ATOM 507 O ASP A 35 11.190 -5.625 5.207 1.00 0.58 O ATOM 508 CB ASP A 35 8.548 -5.084 7.186 1.00 0.48 C ATOM 509 CG ASP A 35 8.223 -5.159 8.655 1.00 0.95 C ATOM 510 OD1 ASP A 35 7.697 -4.176 9.219 1.00 1.46 O ATOM 511 OD2 ASP A 35 8.568 -6.166 9.281 1.00 1.34 O ATOM 0 H ASP A 35 8.889 -2.562 6.546 1.00 0.36 H new ATOM 0 HA ASP A 35 10.647 -4.686 7.544 1.00 0.43 H new ATOM 0 HB2 ASP A 35 7.742 -4.549 6.684 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.556 -6.098 6.785 1.00 0.48 H new ATOM 516 N LEU A 36 9.478 -4.370 4.446 1.00 0.36 N ATOM 517 CA LEU A 36 9.653 -4.739 3.043 1.00 0.39 C ATOM 518 C LEU A 36 10.906 -4.090 2.485 1.00 0.46 C ATOM 519 O LEU A 36 11.764 -4.767 1.909 1.00 0.58 O ATOM 520 CB LEU A 36 8.445 -4.265 2.209 1.00 0.35 C ATOM 521 CG LEU A 36 7.064 -4.766 2.628 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.991 -4.126 1.766 1.00 0.35 C ATOM 523 CD2 LEU A 36 6.989 -6.266 2.510 1.00 0.34 C ATOM 0 H LEU A 36 8.716 -3.712 4.609 1.00 0.36 H new ATOM 0 HA LEU A 36 9.738 -5.824 2.986 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.429 -3.175 2.228 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.612 -4.563 1.174 1.00 0.35 H new ATOM 0 HG LEU A 36 6.897 -4.488 3.669 1.00 0.33 H new ATOM 0 HD11 LEU A 36 5.011 -4.491 2.074 1.00 0.35 H new ATOM 0 HD12 LEU A 36 6.028 -3.043 1.883 1.00 0.35 H new ATOM 0 HD13 LEU A 36 6.162 -4.384 0.721 1.00 0.35 H new ATOM 0 HD21 LEU A 36 5.998 -6.606 2.812 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.173 -6.559 1.477 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.741 -6.720 3.156 1.00 0.34 H new ATOM 535 N ASP A 37 10.976 -2.772 2.690 1.00 0.41 N ATOM 536 CA ASP A 37 12.029 -1.874 2.206 1.00 0.52 C ATOM 537 C ASP A 37 11.769 -1.527 0.766 1.00 0.63 C ATOM 538 O ASP A 37 12.100 -2.269 -0.152 1.00 0.85 O ATOM 539 CB ASP A 37 13.467 -2.375 2.434 1.00 0.75 C ATOM 540 CG ASP A 37 14.501 -1.338 2.051 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.657 -0.343 2.798 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.203 -1.504 1.028 1.00 1.14 O ATOM 0 H ASP A 37 10.263 -2.277 3.226 1.00 0.41 H new ATOM 0 HA ASP A 37 11.974 -0.973 2.817 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.595 -2.643 3.483 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.631 -3.282 1.851 1.00 0.75 H new ATOM 547 N VAL A 38 11.138 -0.407 0.586 1.00 0.56 N ATOM 548 CA VAL A 38 10.679 0.024 -0.707 1.00 0.80 C ATOM 549 C VAL A 38 11.662 1.011 -1.308 1.00 0.70 C ATOM 550 O VAL A 38 12.618 0.614 -1.970 1.00 0.96 O ATOM 551 CB VAL A 38 9.218 0.619 -0.617 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.715 1.162 -1.957 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.253 -0.442 -0.099 1.00 1.79 C ATOM 0 H VAL A 38 10.923 0.245 1.340 1.00 0.56 H new ATOM 0 HA VAL A 38 10.629 -0.839 -1.371 1.00 0.80 H new ATOM 0 HB VAL A 38 9.261 1.459 0.076 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.707 1.558 -1.834 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.377 1.957 -2.299 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.702 0.358 -2.693 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.249 -0.023 -0.040 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.251 -1.295 -0.778 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.569 -0.768 0.892 1.00 1.79 H new ATOM 563 N ASP A 39 11.434 2.261 -1.044 1.00 0.50 N ATOM 564 CA ASP A 39 12.214 3.375 -1.554 1.00 0.50 C ATOM 565 C ASP A 39 11.489 4.625 -1.098 1.00 0.53 C ATOM 566 O ASP A 39 10.453 4.528 -0.440 1.00 0.78 O ATOM 567 CB ASP A 39 12.282 3.355 -3.102 1.00 0.56 C ATOM 568 CG ASP A 39 13.264 4.339 -3.702 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.460 3.976 -3.824 1.00 0.79 O ATOM 570 OD2 ASP A 39 12.865 5.453 -4.083 1.00 0.69 O ATOM 0 H ASP A 39 10.667 2.558 -0.441 1.00 0.50 H new ATOM 0 HA ASP A 39 13.240 3.327 -1.188 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.550 2.350 -3.428 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.289 3.565 -3.499 1.00 0.56 H new ATOM 575 N SER A 40 11.949 5.733 -1.520 1.00 0.59 N ATOM 576 CA SER A 40 11.470 7.001 -1.099 1.00 0.68 C ATOM 577 C SER A 40 10.428 7.455 -2.107 1.00 0.64 C ATOM 578 O SER A 40 9.292 7.778 -1.782 1.00 0.71 O ATOM 579 CB SER A 40 12.663 7.949 -1.146 1.00 0.90 C ATOM 580 OG SER A 40 12.452 9.112 -0.323 1.00 1.23 O ATOM 0 H SER A 40 12.706 5.793 -2.201 1.00 0.59 H new ATOM 0 HA SER A 40 11.033 6.974 -0.101 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.558 7.424 -0.812 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.841 8.259 -2.176 1.00 0.90 H new ATOM 585 N LEU A 41 10.821 7.370 -3.335 1.00 0.60 N ATOM 586 CA LEU A 41 10.052 7.865 -4.453 1.00 0.64 C ATOM 587 C LEU A 41 9.079 6.815 -4.912 1.00 0.54 C ATOM 588 O LEU A 41 7.952 7.115 -5.320 1.00 0.60 O ATOM 589 CB LEU A 41 10.985 8.255 -5.598 1.00 0.75 C ATOM 590 CG LEU A 41 12.045 9.308 -5.277 1.00 0.89 C ATOM 591 CD1 LEU A 41 12.876 9.599 -6.504 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.407 10.584 -4.753 1.00 1.02 C ATOM 0 H LEU A 41 11.708 6.945 -3.607 1.00 0.60 H new ATOM 0 HA LEU A 41 9.495 8.747 -4.138 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.491 7.356 -5.949 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.377 8.622 -6.425 1.00 0.75 H new ATOM 0 HG LEU A 41 12.694 8.912 -4.496 1.00 0.89 H new ATOM 0 HD11 LEU A 41 13.628 10.351 -6.264 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.369 8.685 -6.835 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.231 9.972 -7.300 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.184 11.316 -4.533 1.00 1.02 H new ATOM 0 HD22 LEU A 41 10.731 10.989 -5.506 1.00 1.02 H new ATOM 0 HD23 LEU A 41 10.848 10.364 -3.844 1.00 1.02 H new ATOM 604 N SER A 42 9.500 5.572 -4.805 1.00 0.43 N ATOM 605 CA SER A 42 8.675 4.458 -5.188 1.00 0.38 C ATOM 606 C SER A 42 7.495 4.346 -4.235 1.00 0.30 C ATOM 607 O SER A 42 6.440 3.860 -4.599 1.00 0.33 O ATOM 608 CB SER A 42 9.503 3.181 -5.188 1.00 0.39 C ATOM 609 OG SER A 42 10.644 3.335 -6.013 1.00 1.02 O ATOM 0 H SER A 42 10.421 5.312 -4.451 1.00 0.43 H new ATOM 0 HA SER A 42 8.289 4.614 -6.195 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.811 2.939 -4.171 1.00 0.39 H new ATOM 0 HB3 SER A 42 8.898 2.347 -5.544 1.00 0.39 H new ATOM 0 HG SER A 42 11.169 2.508 -6.003 1.00 1.02 H new ATOM 615 N MET A 43 7.684 4.857 -3.027 1.00 0.26 N ATOM 616 CA MET A 43 6.656 4.879 -2.019 1.00 0.26 C ATOM 617 C MET A 43 5.443 5.672 -2.506 1.00 0.25 C ATOM 618 O MET A 43 4.307 5.207 -2.445 1.00 0.26 O ATOM 619 CB MET A 43 7.209 5.515 -0.752 1.00 0.35 C ATOM 620 CG MET A 43 6.193 5.609 0.353 1.00 0.48 C ATOM 621 SD MET A 43 5.323 4.050 0.588 1.00 0.55 S ATOM 622 CE MET A 43 6.695 2.949 0.794 1.00 0.52 C ATOM 0 H MET A 43 8.567 5.270 -2.725 1.00 0.26 H new ATOM 0 HA MET A 43 6.341 3.856 -1.813 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.063 4.934 -0.404 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.577 6.514 -0.985 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.689 5.893 1.281 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.475 6.396 0.122 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.602 2.118 0.095 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.624 3.485 0.599 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.704 2.566 1.814 1.00 0.52 H new ATOM 632 N VAL A 44 5.707 6.839 -3.057 1.00 0.29 N ATOM 633 CA VAL A 44 4.656 7.715 -3.523 1.00 0.33 C ATOM 634 C VAL A 44 4.002 7.141 -4.779 1.00 0.26 C ATOM 635 O VAL A 44 2.811 7.357 -5.025 1.00 0.28 O ATOM 636 CB VAL A 44 5.177 9.157 -3.777 1.00 0.47 C ATOM 637 CG1 VAL A 44 4.045 10.102 -4.162 1.00 0.55 C ATOM 638 CG2 VAL A 44 5.909 9.677 -2.550 1.00 0.56 C ATOM 0 H VAL A 44 6.650 7.204 -3.193 1.00 0.29 H new ATOM 0 HA VAL A 44 3.904 7.779 -2.737 1.00 0.33 H new ATOM 0 HB VAL A 44 5.873 9.117 -4.615 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.447 11.101 -4.332 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.566 9.744 -5.073 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.311 10.138 -3.357 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.269 10.688 -2.742 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.229 9.689 -1.699 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.755 9.027 -2.329 1.00 0.56 H new ATOM 648 N GLU A 45 4.761 6.346 -5.536 1.00 0.24 N ATOM 649 CA GLU A 45 4.229 5.726 -6.711 1.00 0.22 C ATOM 650 C GLU A 45 3.262 4.649 -6.315 1.00 0.19 C ATOM 651 O GLU A 45 2.229 4.504 -6.937 1.00 0.21 O ATOM 652 CB GLU A 45 5.328 5.178 -7.609 1.00 0.29 C ATOM 653 CG GLU A 45 6.252 6.245 -8.146 1.00 0.47 C ATOM 654 CD GLU A 45 5.484 7.343 -8.831 1.00 1.18 C ATOM 655 OE1 GLU A 45 4.861 7.080 -9.882 1.00 1.25 O ATOM 656 OE2 GLU A 45 5.491 8.488 -8.335 1.00 2.08 O ATOM 0 H GLU A 45 5.739 6.128 -5.343 1.00 0.24 H new ATOM 0 HA GLU A 45 3.701 6.483 -7.292 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.914 4.448 -7.050 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.873 4.648 -8.445 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.839 6.665 -7.329 1.00 0.47 H new ATOM 0 HG3 GLU A 45 6.956 5.799 -8.848 1.00 0.47 H new ATOM 663 N VAL A 46 3.601 3.913 -5.252 1.00 0.20 N ATOM 664 CA VAL A 46 2.712 2.902 -4.695 1.00 0.22 C ATOM 665 C VAL A 46 1.377 3.553 -4.362 1.00 0.25 C ATOM 666 O VAL A 46 0.351 3.088 -4.803 1.00 0.31 O ATOM 667 CB VAL A 46 3.319 2.238 -3.410 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.323 1.282 -2.754 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.592 1.479 -3.752 1.00 0.49 C ATOM 0 H VAL A 46 4.491 4.003 -4.761 1.00 0.20 H new ATOM 0 HA VAL A 46 2.576 2.114 -5.435 1.00 0.22 H new ATOM 0 HB VAL A 46 3.549 3.039 -2.708 1.00 0.27 H new ATOM 0 HG11 VAL A 46 2.775 0.839 -1.867 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.426 1.831 -2.469 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.058 0.494 -3.458 1.00 0.52 H new ATOM 0 HG21 VAL A 46 4.999 1.025 -2.848 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.366 0.699 -4.480 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.324 2.168 -4.173 1.00 0.49 H new ATOM 679 N VAL A 47 1.427 4.655 -3.622 1.00 0.25 N ATOM 680 CA VAL A 47 0.229 5.399 -3.222 1.00 0.28 C ATOM 681 C VAL A 47 -0.586 5.844 -4.452 1.00 0.27 C ATOM 682 O VAL A 47 -1.720 5.406 -4.643 1.00 0.30 O ATOM 683 CB VAL A 47 0.628 6.663 -2.435 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.613 7.443 -2.020 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.470 6.295 -1.225 1.00 0.32 C ATOM 0 H VAL A 47 2.298 5.061 -3.280 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.375 4.735 -2.603 1.00 0.28 H new ATOM 0 HB VAL A 47 1.230 7.301 -3.082 1.00 0.31 H new ATOM 0 HG11 VAL A 47 -0.315 8.333 -1.465 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -1.171 7.739 -2.909 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -1.243 6.816 -1.389 1.00 0.38 H new ATOM 0 HG21 VAL A 47 1.742 7.200 -0.682 1.00 0.32 H new ATOM 0 HG22 VAL A 47 0.898 5.637 -0.570 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.375 5.783 -1.553 1.00 0.32 H new ATOM 695 N VAL A 48 0.005 6.710 -5.268 1.00 0.25 N ATOM 696 CA VAL A 48 -0.650 7.231 -6.476 1.00 0.28 C ATOM 697 C VAL A 48 -1.190 6.103 -7.387 1.00 0.28 C ATOM 698 O VAL A 48 -2.361 6.134 -7.771 1.00 0.31 O ATOM 699 CB VAL A 48 0.301 8.171 -7.280 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.366 8.673 -8.557 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.724 9.355 -6.422 1.00 0.58 C ATOM 0 H VAL A 48 0.946 7.073 -5.118 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.505 7.814 -6.134 1.00 0.28 H new ATOM 0 HB VAL A 48 1.182 7.593 -7.557 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.322 9.325 -9.095 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.629 7.824 -9.188 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.268 9.229 -8.302 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.387 10.002 -6.996 1.00 0.58 H new ATOM 0 HG22 VAL A 48 -0.159 9.918 -6.118 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.247 8.994 -5.536 1.00 0.58 H new ATOM 711 N ALA A 49 -0.361 5.115 -7.711 1.00 0.29 N ATOM 712 CA ALA A 49 -0.789 4.023 -8.595 1.00 0.34 C ATOM 713 C ALA A 49 -1.849 3.142 -7.933 1.00 0.36 C ATOM 714 O ALA A 49 -2.683 2.536 -8.620 1.00 0.42 O ATOM 715 CB ALA A 49 0.391 3.182 -9.057 1.00 0.38 C ATOM 0 H ALA A 49 0.602 5.043 -7.382 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.238 4.486 -9.473 1.00 0.34 H new ATOM 0 HB1 ALA A 49 0.036 2.384 -9.709 1.00 0.38 H new ATOM 0 HB2 ALA A 49 1.094 3.811 -9.603 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.890 2.748 -8.191 1.00 0.38 H new ATOM 721 N ALA A 50 -1.847 3.095 -6.599 1.00 0.34 N ATOM 722 CA ALA A 50 -2.834 2.325 -5.869 1.00 0.37 C ATOM 723 C ALA A 50 -4.178 2.929 -6.098 1.00 0.36 C ATOM 724 O ALA A 50 -5.157 2.238 -6.215 1.00 0.38 O ATOM 725 CB ALA A 50 -2.533 2.265 -4.384 1.00 0.38 C ATOM 0 H ALA A 50 -1.171 3.583 -6.011 1.00 0.34 H new ATOM 0 HA ALA A 50 -2.809 1.299 -6.237 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.301 1.677 -3.881 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.560 1.800 -4.229 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.522 3.275 -3.974 1.00 0.38 H new ATOM 731 N GLU A 51 -4.213 4.223 -6.193 1.00 0.36 N ATOM 732 CA GLU A 51 -5.393 4.919 -6.502 1.00 0.39 C ATOM 733 C GLU A 51 -6.077 4.565 -7.806 1.00 0.42 C ATOM 734 O GLU A 51 -7.295 4.660 -7.911 1.00 0.53 O ATOM 735 CB GLU A 51 -5.211 6.363 -6.281 1.00 0.37 C ATOM 736 CG GLU A 51 -5.446 6.596 -4.850 1.00 0.47 C ATOM 737 CD GLU A 51 -6.817 6.048 -4.538 1.00 0.94 C ATOM 738 OE1 GLU A 51 -7.800 6.522 -5.154 1.00 1.11 O ATOM 739 OE2 GLU A 51 -6.940 5.106 -3.766 1.00 1.36 O ATOM 0 H GLU A 51 -3.400 4.822 -6.053 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.135 4.555 -5.791 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.206 6.676 -6.566 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -5.909 6.940 -6.888 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.685 6.100 -4.248 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -5.393 7.660 -4.618 1.00 0.47 H new ATOM 746 N GLU A 52 -5.336 4.097 -8.774 1.00 0.40 N ATOM 747 CA GLU A 52 -5.958 3.668 -10.009 1.00 0.48 C ATOM 748 C GLU A 52 -6.482 2.224 -9.836 1.00 0.43 C ATOM 749 O GLU A 52 -7.376 1.765 -10.543 1.00 0.55 O ATOM 750 CB GLU A 52 -4.972 3.783 -11.181 1.00 0.61 C ATOM 751 CG GLU A 52 -5.602 3.527 -12.543 1.00 0.77 C ATOM 752 CD GLU A 52 -4.635 3.638 -13.698 1.00 1.23 C ATOM 753 OE1 GLU A 52 -4.367 4.761 -14.161 1.00 1.49 O ATOM 754 OE2 GLU A 52 -4.096 2.602 -14.147 1.00 2.09 O ATOM 0 H GLU A 52 -4.321 4.002 -8.740 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.802 4.317 -10.242 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.532 4.780 -11.177 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -4.158 3.075 -11.029 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -6.043 2.530 -12.546 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -6.416 4.236 -12.694 1.00 0.77 H new ATOM 761 N ARG A 53 -5.943 1.547 -8.850 1.00 0.34 N ATOM 762 CA ARG A 53 -6.283 0.168 -8.558 1.00 0.34 C ATOM 763 C ARG A 53 -7.489 0.102 -7.591 1.00 0.31 C ATOM 764 O ARG A 53 -8.487 -0.572 -7.852 1.00 0.44 O ATOM 765 CB ARG A 53 -5.094 -0.486 -7.862 1.00 0.40 C ATOM 766 CG ARG A 53 -4.763 -1.897 -8.301 1.00 0.53 C ATOM 767 CD ARG A 53 -4.093 -1.850 -9.655 1.00 0.70 C ATOM 768 NE ARG A 53 -3.590 -3.139 -10.106 1.00 1.27 N ATOM 769 CZ ARG A 53 -2.623 -3.290 -11.030 1.00 1.88 C ATOM 770 NH1 ARG A 53 -2.251 -2.264 -11.783 1.00 2.23 N ATOM 771 NH2 ARG A 53 -2.098 -4.477 -11.246 1.00 2.75 N ATOM 0 H ARG A 53 -5.246 1.941 -8.218 1.00 0.34 H new ATOM 0 HA ARG A 53 -6.531 -0.340 -9.490 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -4.215 0.139 -8.022 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -5.287 -0.496 -6.789 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.106 -2.373 -7.573 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.671 -2.498 -8.352 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -4.804 -1.471 -10.389 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -3.266 -1.141 -9.617 1.00 0.70 H new ATOM 0 HE ARG A 53 -3.996 -3.980 -9.696 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -2.698 -1.355 -11.663 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -1.518 -2.384 -12.482 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -2.424 -5.283 -10.713 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -1.365 -4.591 -11.946 1.00 2.75 H new ATOM 785 N PHE A 54 -7.364 0.815 -6.482 1.00 0.25 N ATOM 786 CA PHE A 54 -8.312 0.766 -5.367 1.00 0.31 C ATOM 787 C PHE A 54 -9.420 1.810 -5.486 1.00 0.32 C ATOM 788 O PHE A 54 -10.562 1.529 -5.109 1.00 0.36 O ATOM 789 CB PHE A 54 -7.570 0.928 -4.032 1.00 0.38 C ATOM 790 CG PHE A 54 -6.540 -0.149 -3.752 1.00 0.38 C ATOM 791 CD1 PHE A 54 -5.283 -0.085 -4.306 1.00 0.62 C ATOM 792 CD2 PHE A 54 -6.843 -1.230 -2.947 1.00 0.69 C ATOM 793 CE1 PHE A 54 -4.361 -1.076 -4.063 1.00 0.63 C ATOM 794 CE2 PHE A 54 -5.923 -2.215 -2.705 1.00 0.73 C ATOM 795 CZ PHE A 54 -4.646 -2.085 -3.217 1.00 0.46 C ATOM 0 H PHE A 54 -6.588 1.458 -6.324 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.793 -0.211 -5.402 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.075 1.899 -4.021 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -8.300 0.934 -3.223 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -5.018 0.750 -4.937 1.00 0.62 H new ATOM 0 HD2 PHE A 54 -7.824 -1.300 -2.500 1.00 0.69 H new ATOM 0 HE1 PHE A 54 -3.400 -1.045 -4.555 1.00 0.63 H new ATOM 0 HE2 PHE A 54 -6.192 -3.083 -2.121 1.00 0.73 H new ATOM 0 HZ PHE A 54 -3.878 -2.791 -2.939 1.00 0.46 H new ATOM 805 N ASP A 55 -9.061 3.024 -5.967 1.00 0.38 N ATOM 806 CA ASP A 55 -10.037 4.122 -6.264 1.00 0.45 C ATOM 807 C ASP A 55 -10.613 4.738 -4.972 1.00 0.50 C ATOM 808 O ASP A 55 -11.674 5.359 -4.973 1.00 0.89 O ATOM 809 CB ASP A 55 -11.174 3.561 -7.158 1.00 0.51 C ATOM 810 CG ASP A 55 -12.094 4.605 -7.750 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.590 5.582 -8.343 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.325 4.514 -7.568 1.00 2.02 O ATOM 0 H ASP A 55 -8.093 3.278 -6.162 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.514 4.920 -6.791 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -10.728 2.988 -7.971 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -11.770 2.865 -6.568 1.00 0.51 H new ATOM 817 N VAL A 56 -9.862 4.667 -3.898 1.00 0.40 N ATOM 818 CA VAL A 56 -10.393 5.057 -2.599 1.00 0.48 C ATOM 819 C VAL A 56 -9.892 6.413 -2.101 1.00 0.67 C ATOM 820 O VAL A 56 -10.269 6.861 -1.011 1.00 1.61 O ATOM 821 CB VAL A 56 -10.131 3.991 -1.526 1.00 0.50 C ATOM 822 CG1 VAL A 56 -10.918 2.743 -1.804 1.00 1.07 C ATOM 823 CG2 VAL A 56 -8.662 3.658 -1.437 1.00 1.21 C ATOM 0 H VAL A 56 -8.893 4.348 -3.889 1.00 0.40 H new ATOM 0 HA VAL A 56 -11.466 5.151 -2.764 1.00 0.48 H new ATOM 0 HB VAL A 56 -10.454 4.405 -0.571 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -10.714 2.004 -1.029 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -11.982 2.978 -1.810 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -10.630 2.340 -2.775 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -8.507 2.900 -0.669 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -8.316 3.277 -2.398 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -8.100 4.556 -1.180 1.00 1.21 H new ATOM 833 N LYS A 57 -9.123 7.048 -2.926 1.00 0.51 N ATOM 834 CA LYS A 57 -8.458 8.329 -2.693 1.00 0.49 C ATOM 835 C LYS A 57 -7.605 8.349 -1.446 1.00 0.40 C ATOM 836 O LYS A 57 -8.051 8.724 -0.346 1.00 0.52 O ATOM 837 CB LYS A 57 -9.362 9.565 -2.803 1.00 0.67 C ATOM 838 CG LYS A 57 -9.951 9.806 -4.193 1.00 1.22 C ATOM 839 CD LYS A 57 -8.880 9.825 -5.298 1.00 1.26 C ATOM 840 CE LYS A 57 -7.783 10.868 -5.073 1.00 1.28 C ATOM 841 NZ LYS A 57 -8.282 12.258 -5.085 1.00 1.67 N ATOM 0 H LYS A 57 -8.916 6.674 -3.852 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.776 8.411 -3.539 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -10.180 9.464 -2.090 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -8.789 10.444 -2.509 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -10.681 9.027 -4.414 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -10.487 10.755 -4.196 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -8.422 8.838 -5.365 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -9.362 10.019 -6.256 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -7.297 10.673 -4.117 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.022 10.756 -5.846 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -7.490 12.913 -4.927 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -8.721 12.461 -6.006 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -8.987 12.380 -4.331 1.00 1.67 H new ATOM 855 N ILE A 58 -6.392 7.928 -1.625 1.00 0.37 N ATOM 856 CA ILE A 58 -5.416 7.890 -0.580 1.00 0.33 C ATOM 857 C ILE A 58 -4.326 8.878 -0.960 1.00 0.32 C ATOM 858 O ILE A 58 -3.543 8.602 -1.864 1.00 0.35 O ATOM 859 CB ILE A 58 -4.742 6.501 -0.506 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.758 5.391 -0.655 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.025 6.340 0.829 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.129 4.067 -0.985 1.00 0.49 C ATOM 0 H ILE A 58 -6.044 7.593 -2.523 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.897 8.116 0.372 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.026 6.435 -1.325 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.326 5.298 0.271 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.467 5.657 -1.439 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.553 5.358 0.872 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.264 7.114 0.929 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.745 6.433 1.642 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -5.906 3.309 -1.080 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.584 4.148 -1.925 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.440 3.783 -0.189 1.00 0.49 H new ATOM 874 N PRO A 59 -4.309 10.063 -0.385 1.00 0.39 N ATOM 875 CA PRO A 59 -3.242 11.001 -0.633 1.00 0.44 C ATOM 876 C PRO A 59 -2.058 10.718 0.298 1.00 0.37 C ATOM 877 O PRO A 59 -2.238 10.077 1.358 1.00 0.39 O ATOM 878 CB PRO A 59 -3.877 12.355 -0.316 1.00 0.62 C ATOM 879 CG PRO A 59 -4.972 12.064 0.663 1.00 0.57 C ATOM 880 CD PRO A 59 -5.336 10.604 0.520 1.00 0.50 C ATOM 0 HA PRO A 59 -2.848 10.949 -1.648 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.145 13.042 0.107 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.271 12.824 -1.217 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.644 12.279 1.680 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.838 12.696 0.467 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.326 10.095 1.484 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.337 10.482 0.105 1.00 0.50 H new ATOM 888 N ASP A 60 -0.857 11.150 -0.107 1.00 0.39 N ATOM 889 CA ASP A 60 0.378 11.015 0.706 1.00 0.46 C ATOM 890 C ASP A 60 0.159 11.368 2.184 1.00 0.50 C ATOM 891 O ASP A 60 0.688 10.698 3.045 1.00 0.63 O ATOM 892 CB ASP A 60 1.576 11.843 0.140 1.00 0.64 C ATOM 893 CG ASP A 60 1.414 13.358 0.243 1.00 1.34 C ATOM 894 OD1 ASP A 60 1.789 13.952 1.281 1.00 1.93 O ATOM 895 OD2 ASP A 60 0.906 13.986 -0.721 1.00 2.00 O ATOM 0 H ASP A 60 -0.705 11.605 -1.007 1.00 0.39 H new ATOM 0 HA ASP A 60 0.636 9.958 0.640 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.483 11.552 0.670 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.720 11.578 -0.907 1.00 0.64 H new ATOM 900 N ASP A 61 -0.661 12.379 2.469 1.00 0.51 N ATOM 901 CA ASP A 61 -0.928 12.791 3.863 1.00 0.63 C ATOM 902 C ASP A 61 -1.615 11.692 4.678 1.00 0.62 C ATOM 903 O ASP A 61 -1.221 11.407 5.803 1.00 0.74 O ATOM 904 CB ASP A 61 -1.746 14.075 3.915 1.00 0.74 C ATOM 905 CG ASP A 61 -2.069 14.502 5.332 1.00 1.36 C ATOM 906 OD1 ASP A 61 -1.133 14.816 6.109 1.00 1.65 O ATOM 907 OD2 ASP A 61 -3.267 14.577 5.676 1.00 2.09 O ATOM 0 H ASP A 61 -1.153 12.930 1.765 1.00 0.51 H new ATOM 0 HA ASP A 61 0.045 12.977 4.318 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -1.196 14.872 3.415 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -2.674 13.933 3.362 1.00 0.74 H new ATOM 912 N ASP A 62 -2.604 11.049 4.097 1.00 0.57 N ATOM 913 CA ASP A 62 -3.329 9.953 4.780 1.00 0.65 C ATOM 914 C ASP A 62 -2.462 8.744 4.853 1.00 0.53 C ATOM 915 O ASP A 62 -2.507 7.977 5.810 1.00 0.59 O ATOM 916 CB ASP A 62 -4.632 9.612 4.078 1.00 0.80 C ATOM 917 CG ASP A 62 -5.729 10.620 4.304 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.505 11.807 4.059 1.00 1.58 O ATOM 919 OD2 ASP A 62 -6.827 10.243 4.769 1.00 1.54 O ATOM 0 H ASP A 62 -2.938 11.252 3.155 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.575 10.294 5.786 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.445 9.527 3.008 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -4.973 8.635 4.421 1.00 0.80 H new ATOM 924 N VAL A 63 -1.654 8.608 3.851 1.00 0.42 N ATOM 925 CA VAL A 63 -0.654 7.578 3.756 1.00 0.39 C ATOM 926 C VAL A 63 0.361 7.667 4.919 1.00 0.44 C ATOM 927 O VAL A 63 0.900 6.670 5.372 1.00 0.50 O ATOM 928 CB VAL A 63 0.009 7.666 2.366 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.391 7.099 2.329 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.836 6.929 1.392 1.00 0.59 C ATOM 0 H VAL A 63 -1.668 9.231 3.044 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.117 6.596 3.854 1.00 0.39 H new ATOM 0 HB VAL A 63 0.093 8.724 2.116 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.796 7.194 1.322 1.00 0.69 H new ATOM 0 HG12 VAL A 63 2.026 7.642 3.029 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.360 6.046 2.610 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.381 6.981 0.403 1.00 0.59 H new ATOM 0 HG22 VAL A 63 -0.919 5.886 1.698 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.829 7.378 1.359 1.00 0.59 H new ATOM 940 N LYS A 64 0.510 8.852 5.462 1.00 0.49 N ATOM 941 CA LYS A 64 1.401 9.103 6.588 1.00 0.63 C ATOM 942 C LYS A 64 0.800 8.614 7.913 1.00 0.64 C ATOM 943 O LYS A 64 1.388 8.774 8.979 1.00 0.85 O ATOM 944 CB LYS A 64 1.786 10.573 6.675 1.00 0.76 C ATOM 945 CG LYS A 64 2.458 11.070 5.425 1.00 0.76 C ATOM 946 CD LYS A 64 2.738 12.549 5.481 1.00 1.04 C ATOM 947 CE LYS A 64 3.293 13.025 4.156 1.00 1.55 C ATOM 948 NZ LYS A 64 3.572 14.468 4.162 1.00 2.44 N ATOM 0 H LYS A 64 0.015 9.682 5.137 1.00 0.49 H new ATOM 0 HA LYS A 64 2.309 8.528 6.409 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.893 11.168 6.864 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.453 10.720 7.525 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.393 10.530 5.278 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.826 10.854 4.564 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.822 13.091 5.716 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.449 12.762 6.279 1.00 1.04 H new ATOM 0 HE2 LYS A 64 4.209 12.480 3.930 1.00 1.55 H new ATOM 0 HE3 LYS A 64 2.582 12.797 3.362 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 3.950 14.752 3.236 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 2.693 14.991 4.352 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.270 14.684 4.902 1.00 2.44 H new ATOM 962 N ASN A 65 -0.380 8.065 7.841 1.00 0.51 N ATOM 963 CA ASN A 65 -1.093 7.570 8.993 1.00 0.57 C ATOM 964 C ASN A 65 -1.240 6.096 8.814 1.00 0.50 C ATOM 965 O ASN A 65 -1.968 5.422 9.521 1.00 0.66 O ATOM 966 CB ASN A 65 -2.461 8.249 9.144 1.00 0.65 C ATOM 967 CG ASN A 65 -2.349 9.718 9.503 1.00 1.37 C ATOM 968 OD1 ASN A 65 -2.290 10.073 10.684 1.00 1.93 O ATOM 969 ND2 ASN A 65 -2.319 10.583 8.508 1.00 1.94 N ATOM 0 H ASN A 65 -0.886 7.945 6.964 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.541 7.795 9.906 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -3.017 8.148 8.212 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.035 7.734 9.914 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -2.245 11.582 8.702 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -2.370 10.253 7.544 1.00 1.94 H new ATOM 976 N LEU A 66 -0.532 5.614 7.839 1.00 0.42 N ATOM 977 CA LEU A 66 -0.446 4.249 7.533 1.00 0.43 C ATOM 978 C LEU A 66 1.022 3.941 7.668 1.00 0.66 C ATOM 979 O LEU A 66 1.849 4.875 7.666 1.00 1.67 O ATOM 980 CB LEU A 66 -0.889 3.987 6.080 1.00 0.41 C ATOM 981 CG LEU A 66 -2.260 4.546 5.641 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.494 4.278 4.165 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.397 3.958 6.460 1.00 0.39 C ATOM 0 H LEU A 66 0.021 6.202 7.216 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.081 3.641 8.177 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.129 4.401 5.417 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -0.899 2.909 5.920 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.243 5.622 5.814 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -3.465 4.678 3.872 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.711 4.759 3.579 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.475 3.204 3.983 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.344 4.377 6.120 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.413 2.875 6.335 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.250 4.200 7.513 1.00 0.39 H new ATOM 995 N LYS A 67 1.348 2.712 7.853 1.00 0.54 N ATOM 996 CA LYS A 67 2.742 2.294 7.927 1.00 0.48 C ATOM 997 C LYS A 67 2.972 0.838 7.541 1.00 0.44 C ATOM 998 O LYS A 67 4.075 0.458 7.146 1.00 0.58 O ATOM 999 CB LYS A 67 3.494 2.766 9.215 1.00 0.60 C ATOM 1000 CG LYS A 67 2.675 2.800 10.504 1.00 0.99 C ATOM 1001 CD LYS A 67 2.261 1.417 10.963 1.00 1.79 C ATOM 1002 CE LYS A 67 1.496 1.461 12.278 1.00 2.52 C ATOM 1003 NZ LYS A 67 2.348 1.848 13.421 1.00 3.18 N ATOM 0 H LYS A 67 0.674 1.954 7.960 1.00 0.54 H new ATOM 0 HA LYS A 67 3.238 2.854 7.134 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.350 2.110 9.371 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.888 3.766 9.034 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.259 3.281 11.289 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.785 3.410 10.350 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.641 0.951 10.197 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.147 0.793 11.079 1.00 1.79 H new ATOM 0 HE2 LYS A 67 0.671 2.167 12.190 1.00 2.52 H new ATOM 0 HE3 LYS A 67 1.058 0.482 12.472 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 1.809 1.748 14.305 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 3.185 1.232 13.454 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 2.650 2.837 13.310 1.00 3.18 H new ATOM 1017 N THR A 68 1.949 0.019 7.633 1.00 0.36 N ATOM 1018 CA THR A 68 2.078 -1.319 7.139 1.00 0.32 C ATOM 1019 C THR A 68 1.190 -1.540 5.943 1.00 0.30 C ATOM 1020 O THR A 68 0.378 -0.677 5.568 1.00 0.35 O ATOM 1021 CB THR A 68 1.725 -2.407 8.176 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.383 -2.240 8.637 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.673 -2.409 9.334 1.00 0.34 C ATOM 0 H THR A 68 1.042 0.254 8.036 1.00 0.36 H new ATOM 0 HA THR A 68 3.133 -1.415 6.881 1.00 0.32 H new ATOM 0 HB THR A 68 1.816 -3.372 7.676 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.276 -1.341 9.013 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.386 -3.190 10.038 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.685 -2.597 8.975 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.639 -1.441 9.833 1.00 0.34 H new ATOM 1031 N VAL A 69 1.310 -2.720 5.387 1.00 0.27 N ATOM 1032 CA VAL A 69 0.423 -3.198 4.360 1.00 0.26 C ATOM 1033 C VAL A 69 -0.963 -3.423 4.943 1.00 0.27 C ATOM 1034 O VAL A 69 -1.979 -3.317 4.248 1.00 0.34 O ATOM 1035 CB VAL A 69 0.942 -4.501 3.726 1.00 0.28 C ATOM 1036 CG1 VAL A 69 2.011 -4.212 2.704 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.542 -5.382 4.777 1.00 0.35 C ATOM 0 H VAL A 69 2.040 -3.385 5.641 1.00 0.27 H new ATOM 0 HA VAL A 69 0.375 -2.441 3.577 1.00 0.26 H new ATOM 0 HB VAL A 69 0.095 -4.994 3.249 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.362 -5.148 2.270 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.601 -3.579 1.917 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.845 -3.700 3.184 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.906 -6.301 4.317 1.00 0.35 H new ATOM 0 HG22 VAL A 69 2.372 -4.863 5.257 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.786 -5.625 5.524 1.00 0.35 H new ATOM 1047 N GLY A 70 -0.989 -3.711 6.232 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.222 -3.867 6.937 1.00 0.30 C ATOM 1049 C GLY A 70 -2.918 -2.552 7.093 1.00 0.28 C ATOM 1050 O GLY A 70 -4.108 -2.463 6.876 1.00 0.30 O ATOM 0 H GLY A 70 -0.155 -3.840 6.805 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -2.867 -4.563 6.400 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.032 -4.301 7.919 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.153 -1.520 7.435 1.00 0.29 N ATOM 1055 CA ASP A 71 -2.691 -0.159 7.595 1.00 0.32 C ATOM 1056 C ASP A 71 -3.279 0.341 6.317 1.00 0.27 C ATOM 1057 O ASP A 71 -4.382 0.880 6.319 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.650 0.847 8.082 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.218 0.622 9.491 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -1.961 1.020 10.405 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.137 0.051 9.711 1.00 1.79 O ATOM 0 H ASP A 71 -1.151 -1.594 7.609 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.464 -0.241 8.359 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -0.777 0.799 7.431 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.059 1.853 7.992 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.542 0.164 5.217 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.020 0.568 3.903 1.00 0.26 C ATOM 1068 C ALA A 72 -4.373 -0.074 3.645 1.00 0.25 C ATOM 1069 O ALA A 72 -5.366 0.618 3.480 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.018 0.177 2.830 1.00 0.29 C ATOM 0 H ALA A 72 -1.613 -0.257 5.216 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.131 1.652 3.873 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.391 0.486 1.854 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.065 0.668 3.026 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.878 -0.904 2.839 1.00 0.29 H new ATOM 1076 N THR A 73 -4.399 -1.393 3.670 1.00 0.25 N ATOM 1077 CA THR A 73 -5.605 -2.181 3.579 1.00 0.26 C ATOM 1078 C THR A 73 -6.711 -1.709 4.542 1.00 0.28 C ATOM 1079 O THR A 73 -7.839 -1.566 4.136 1.00 0.31 O ATOM 1080 CB THR A 73 -5.264 -3.628 3.884 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.268 -4.049 2.958 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.500 -4.511 3.763 1.00 0.28 C ATOM 0 H THR A 73 -3.555 -1.959 3.757 1.00 0.25 H new ATOM 0 HA THR A 73 -5.994 -2.066 2.567 1.00 0.26 H new ATOM 0 HB THR A 73 -4.895 -3.714 4.906 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.384 -3.983 3.376 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.232 -5.544 3.986 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.259 -4.173 4.468 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.894 -4.449 2.748 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.377 -1.503 5.796 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.325 -1.073 6.811 1.00 0.34 C ATOM 1092 C LYS A 74 -7.981 0.266 6.428 1.00 0.31 C ATOM 1093 O LYS A 74 -9.182 0.464 6.634 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.602 -0.959 8.150 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.482 -0.616 9.317 1.00 0.58 C ATOM 1096 CD LYS A 74 -6.674 -0.528 10.586 1.00 1.60 C ATOM 1097 CE LYS A 74 -7.554 -0.180 11.764 1.00 2.24 C ATOM 1098 NZ LYS A 74 -8.207 1.138 11.591 1.00 2.93 N ATOM 0 H LYS A 74 -5.428 -1.630 6.149 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.122 -1.812 6.890 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.101 -1.904 8.357 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -5.826 -0.199 8.063 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.984 0.334 9.133 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.260 -1.372 9.427 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -6.173 -1.479 10.770 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -5.895 0.226 10.474 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -8.316 -0.950 11.889 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -6.956 -0.173 12.675 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -8.590 1.458 12.503 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -7.509 1.829 11.247 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -8.980 1.054 10.901 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.206 1.147 5.826 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.692 2.435 5.402 1.00 0.25 C ATOM 1114 C TYR A 75 -8.539 2.254 4.166 1.00 0.23 C ATOM 1115 O TYR A 75 -9.622 2.826 4.038 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.510 3.358 5.098 1.00 0.29 C ATOM 1117 CG TYR A 75 -6.895 4.719 4.574 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.283 5.724 5.436 1.00 0.41 C ATOM 1119 CD2 TYR A 75 -6.869 4.994 3.211 1.00 0.36 C ATOM 1120 CE1 TYR A 75 -7.635 6.962 4.962 1.00 0.47 C ATOM 1121 CE2 TYR A 75 -7.220 6.232 2.731 1.00 0.42 C ATOM 1122 CZ TYR A 75 -7.603 7.211 3.611 1.00 0.45 C ATOM 1123 OH TYR A 75 -7.961 8.444 3.140 1.00 0.53 O ATOM 0 H TYR A 75 -6.221 0.985 5.619 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.292 2.884 6.193 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -5.923 3.486 6.007 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -5.864 2.871 4.367 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.310 5.533 6.499 1.00 0.41 H new ATOM 0 HD2 TYR A 75 -6.568 4.222 2.519 1.00 0.36 H new ATOM 0 HE1 TYR A 75 -7.937 7.739 5.649 1.00 0.47 H new ATOM 0 HE2 TYR A 75 -7.195 6.432 1.670 1.00 0.42 H new ATOM 0 HH TYR A 75 -7.735 9.127 3.806 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.044 1.446 3.265 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.705 1.163 2.033 1.00 0.23 C ATOM 1135 C ILE A 76 -10.027 0.458 2.284 1.00 0.24 C ATOM 1136 O ILE A 76 -11.023 0.844 1.731 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.802 0.352 1.075 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.532 1.151 0.767 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.544 0.045 -0.215 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.490 0.388 -0.014 1.00 0.25 C ATOM 0 H ILE A 76 -7.154 0.961 3.376 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.918 2.112 1.541 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.531 -0.589 1.555 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.806 2.045 0.207 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.092 1.486 1.706 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.896 -0.526 -0.880 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.438 -0.537 0.009 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.831 0.978 -0.701 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.625 1.028 -0.188 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.183 -0.491 0.552 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.909 0.076 -0.971 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.028 -0.546 3.151 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.254 -1.288 3.499 1.00 0.29 C ATOM 1154 C LEU A 77 -12.282 -0.364 4.146 1.00 0.34 C ATOM 1155 O LEU A 77 -13.501 -0.568 4.035 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.965 -2.425 4.478 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.191 -3.260 4.839 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.570 -4.233 3.743 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -12.077 -3.905 6.203 1.00 1.15 C ATOM 0 H LEU A 77 -9.192 -0.874 3.634 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.644 -1.698 2.567 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.207 -3.079 4.046 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.542 -2.006 5.391 1.00 0.30 H new ATOM 0 HG LEU A 77 -13.027 -2.565 4.918 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.448 -4.802 4.049 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.795 -3.682 2.830 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.740 -4.916 3.560 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.976 -4.486 6.407 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -11.208 -4.562 6.223 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.965 -3.132 6.963 1.00 1.15 H new ATOM 1171 N ASP A 78 -11.792 0.635 4.804 1.00 0.32 N ATOM 1172 CA ASP A 78 -12.657 1.581 5.507 1.00 0.39 C ATOM 1173 C ASP A 78 -13.236 2.579 4.534 1.00 0.41 C ATOM 1174 O ASP A 78 -14.430 2.901 4.567 1.00 0.50 O ATOM 1175 CB ASP A 78 -11.882 2.298 6.603 1.00 0.45 C ATOM 1176 CG ASP A 78 -12.703 3.345 7.320 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -13.704 2.989 7.968 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -12.384 4.545 7.222 1.00 0.64 O ATOM 0 H ASP A 78 -10.795 0.835 4.881 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.475 1.028 5.969 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -11.526 1.565 7.327 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.001 2.770 6.168 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.390 3.036 3.664 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.750 3.986 2.648 1.00 0.43 C ATOM 1185 C HIS A 79 -13.627 3.354 1.561 1.00 0.51 C ATOM 1186 O HIS A 79 -14.696 3.861 1.285 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.487 4.609 2.065 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.287 6.040 2.453 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -10.977 7.026 1.550 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -11.354 6.654 3.661 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -10.868 8.169 2.173 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -11.091 7.976 3.451 1.00 1.52 N ATOM 0 H HIS A 79 -11.410 2.756 3.636 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.351 4.773 3.103 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.623 4.029 2.391 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.526 4.539 0.978 1.00 0.48 H new ATOM 0 HD1 HIS A 79 -10.851 6.888 0.547 1.00 1.18 H new ATOM 0 HD2 HIS A 79 -11.574 6.185 4.609 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -10.633 9.117 1.712 1.00 1.53 H new ATOM 1201 N GLN A 80 -13.152 2.225 1.000 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.798 1.415 -0.052 1.00 0.55 C ATOM 1203 C GLN A 80 -14.687 2.109 -1.064 1.00 0.62 C ATOM 1204 O GLN A 80 -15.792 2.552 -0.756 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.458 0.173 0.499 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.479 -0.915 0.863 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.545 -1.253 -0.276 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -12.889 -1.121 -1.430 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.380 -1.691 0.041 1.00 0.51 N ATOM 0 H GLN A 80 -12.255 1.831 1.285 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.933 1.143 -0.656 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.038 0.440 1.383 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -15.161 -0.213 -0.239 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.895 -0.600 1.727 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.027 -1.810 1.158 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.122 -1.790 1.023 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -10.713 -1.940 -0.689 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.232 2.136 -2.287 1.00 0.68 N ATOM 1219 CA ALA A 81 -14.998 2.678 -3.336 1.00 0.96 C ATOM 1220 C ALA A 81 -15.439 1.519 -4.196 1.00 1.47 C ATOM 1221 O ALA A 81 -14.786 1.239 -5.221 1.00 1.72 O ATOM 1222 CB ALA A 81 -14.168 3.664 -4.121 1.00 1.11 C ATOM 1223 OXT ALA A 81 -16.356 0.793 -3.771 1.00 2.36 O ATOM 0 H ALA A 81 -13.319 1.779 -2.567 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.867 3.220 -2.962 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -14.767 4.080 -4.931 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -13.840 4.468 -3.463 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -13.297 3.157 -4.537 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 4.211 5.350 4.426 1.00 0.93 C HETATM 1231 O1 SHW A 101 4.746 4.828 5.450 1.00 1.70 O HETATM 1232 S1 SHW A 101 4.304 7.054 4.017 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.439 4.504 3.417 1.00 0.71 C HETATM 1234 C3 SHW A 101 2.335 3.625 4.052 1.00 0.77 C HETATM 1235 O3 SHW A 101 2.923 2.707 4.971 1.00 1.17 O HETATM 1236 C4 SHW A 101 1.580 2.820 2.991 1.00 0.78 C HETATM 1237 C5 SHW A 101 0.807 3.635 1.979 1.00 0.80 C HETATM 1238 C6 SHW A 101 0.082 2.730 1.000 1.00 0.80 C HETATM 1239 C7 SHW A 101 -0.745 3.529 0.017 1.00 0.89 C HETATM 1240 C8 SHW A 101 -1.460 2.590 -0.917 1.00 0.85 C HETATM 1241 O23 SHW A 101 14.366 10.489 0.419 1.00 2.15 O HETATM 1242 P24 SHW A 101 13.497 9.342 0.824 1.00 1.48 P HETATM 1243 O26 SHW A 101 14.132 8.031 1.181 1.00 2.11 O HETATM 1244 O27 SHW A 101 12.639 9.772 2.028 1.00 1.55 O HETATM 1245 C28 SHW A 101 11.900 11.024 1.925 1.00 2.06 C HETATM 1246 C29 SHW A 101 11.090 11.298 3.206 1.00 2.78 C HETATM 1247 C30 SHW A 101 11.978 11.032 4.400 1.00 3.46 C HETATM 1248 C31 SHW A 101 10.682 12.777 3.231 1.00 3.50 C HETATM 1249 C32 SHW A 101 9.758 10.419 3.277 1.00 2.71 C HETATM 1250 O33 SHW A 101 8.744 10.979 2.434 1.00 3.03 O HETATM 1251 C34 SHW A 101 9.924 8.959 2.870 1.00 2.54 C HETATM 1252 O35 SHW A 101 9.358 8.554 1.856 1.00 2.73 O HETATM 1253 N36 SHW A 101 10.619 8.168 3.631 1.00 2.45 N HETATM 1254 C37 SHW A 101 10.801 6.730 3.324 1.00 2.39 C HETATM 1255 C38 SHW A 101 10.478 5.783 4.507 1.00 2.30 C HETATM 1256 C39 SHW A 101 9.039 5.844 5.050 1.00 1.73 C HETATM 1257 O40 SHW A 101 8.679 5.122 5.997 1.00 2.01 O HETATM 1258 N41 SHW A 101 8.223 6.674 4.432 1.00 1.26 N HETATM 1259 C42 SHW A 101 6.834 6.860 4.790 1.00 1.07 C HETATM 1260 C43 SHW A 101 5.982 7.154 3.587 1.00 1.20 C HETATM 0 HO33 SHW A 101 8.420 10.294 1.813 1.00 3.03 H new HETATM 0 HN41 SHW A 101 8.594 7.219 3.653 1.00 1.26 H new HETATM 0 HN36 SHW A 101 11.055 8.551 4.470 1.00 2.45 H new HETATM 0 H43A SHW A 101 6.205 6.445 2.790 1.00 1.20 H new HETATM 0 H42A SHW A 101 6.464 5.964 5.287 1.00 1.07 H new HETATM 0 H38A SHW A 101 10.683 4.760 4.193 1.00 2.30 H new HETATM 0 H37A SHW A 101 10.165 6.467 2.479 1.00 2.39 H new HETATM 0 H31B SHW A 101 11.576 13.401 3.220 1.00 3.50 H new HETATM 0 H31A SHW A 101 10.072 13.001 2.356 1.00 3.50 H new HETATM 0 H30B SHW A 101 12.308 9.993 4.384 1.00 3.46 H new HETATM 0 H30A SHW A 101 12.846 11.690 4.361 1.00 3.46 H new HETATM 0 H28A SHW A 101 12.594 11.846 1.747 1.00 2.06 H new HETATM 0 HO3 SHW A 101 3.775 3.068 5.294 1.00 1.17 H new HETATM 0 H8B SHW A 101 -0.729 1.991 -1.460 1.00 0.85 H new HETATM 0 H8A SHW A 101 -2.113 1.933 -0.343 1.00 0.85 H new HETATM 0 H8 SHW A 101 -2.056 3.165 -1.625 1.00 0.85 H new HETATM 0 H7A SHW A 101 -1.467 4.147 0.551 1.00 0.89 H new HETATM 0 H7 SHW A 101 -0.104 4.204 -0.550 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.807 2.123 0.458 1.00 0.80 H new HETATM 0 H6 SHW A 101 -0.564 2.043 1.547 1.00 0.80 H new HETATM 0 H5A SHW A 101 0.088 4.273 2.492 1.00 0.80 H new HETATM 0 H5 SHW A 101 1.488 4.292 1.438 1.00 0.80 H new HETATM 0 H4A SHW A 101 2.296 2.196 2.457 1.00 0.78 H new HETATM 0 H43 SHW A 101 6.210 8.148 3.203 1.00 1.20 H new HETATM 0 H42 SHW A 101 6.749 7.679 5.504 1.00 1.07 H new HETATM 0 H4 SHW A 101 0.886 2.148 3.496 1.00 0.78 H new HETATM 0 H38 SHW A 101 11.163 6.009 5.324 1.00 2.30 H new HETATM 0 H37 SHW A 101 11.832 6.564 3.011 1.00 2.39 H new HETATM 0 H32 SHW A 101 9.483 10.438 4.331 1.00 2.71 H new HETATM 0 H31 SHW A 101 10.108 12.981 4.135 1.00 3.50 H new HETATM 0 H30 SHW A 101 11.421 11.221 5.317 1.00 3.46 H new HETATM 0 H3 SHW A 101 1.636 4.290 4.559 1.00 0.77 H new HETATM 0 H2A SHW A 101 2.985 5.163 2.677 1.00 0.71 H new HETATM 0 H28 SHW A 101 11.228 10.983 1.068 1.00 2.06 H new HETATM 0 H2 SHW A 101 4.140 3.862 2.884 1.00 0.71 H new