USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 642 hydrogens (31 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 1 ALA N :NH3+ 168:sc= 1.82 (180deg=1.38) USER MOD Set 1.2: A 80 GLN : amide:sc= -2.7! K(o=-0.88!,f=-3.3) USER MOD Single : A 3 THR OG1 : rot -109:sc= 0.928 USER MOD Single : A 4 GLN : amide:sc= -2.25 K(o=-2.3,f=-0.5) USER MOD Single : A 16 ASN : amide:sc= -2.97 K(o=-3,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.035 (180deg=-0.268) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.19) USER MOD Single : A 31 SER OG : rot -101:sc= -0.603 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -138:sc= 1.17 USER MOD Single : A 43 MET CE :methyl 179:sc= -3.84! (180deg=-3.89!) USER MOD Single : A 57 LYS NZ :NH3+ -106:sc= 0.834 (180deg=-1.71!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0.917 K(o=0.92,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 167:sc= 1.12 (180deg=0.965) USER MOD Single : A 68 THR OG1 : rot -113:sc= -1.81! USER MOD Single : A 73 THR OG1 : rot 82:sc= 1.27 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -167:sc= 0.401 USER MOD Single : A 79 HIS : no HD1:sc= -0.018 X(o=-0.018,f=-0.0053) USER MOD Single : A 101 SXH O33 : rot 43:sc= -0.631 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.747 -3.921 5.126 1.00 1.43 N ATOM 2 CA ALA A 1 12.734 -5.296 4.633 1.00 0.89 C ATOM 3 C ALA A 1 11.345 -5.890 4.711 1.00 0.84 C ATOM 4 O ALA A 1 10.647 -5.741 5.721 1.00 1.31 O ATOM 5 CB ALA A 1 13.712 -6.167 5.370 1.00 1.02 C ATOM 0 H1 ALA A 1 13.730 -3.607 5.253 1.00 1.43 H new ATOM 0 H2 ALA A 1 12.272 -3.301 4.439 1.00 1.43 H new ATOM 0 H3 ALA A 1 12.248 -3.874 6.037 1.00 1.43 H new ATOM 0 HA ALA A 1 13.041 -5.259 3.588 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.669 -7.180 4.971 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.719 -5.770 5.244 1.00 1.02 H new ATOM 0 HB3 ALA A 1 13.458 -6.183 6.430 1.00 1.02 H new ATOM 13 N ALA A 2 10.958 -6.554 3.645 1.00 0.70 N ATOM 14 CA ALA A 2 9.679 -7.216 3.503 1.00 0.62 C ATOM 15 C ALA A 2 9.726 -7.973 2.214 1.00 0.65 C ATOM 16 O ALA A 2 10.684 -7.818 1.450 1.00 0.87 O ATOM 17 CB ALA A 2 8.522 -6.219 3.478 1.00 0.59 C ATOM 0 H ALA A 2 11.549 -6.652 2.820 1.00 0.70 H new ATOM 0 HA ALA A 2 9.507 -7.875 4.354 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.580 -6.757 3.370 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.511 -5.651 4.408 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.648 -5.536 2.638 1.00 0.59 H new ATOM 23 N THR A 3 8.728 -8.741 1.933 1.00 0.51 N ATOM 24 CA THR A 3 8.709 -9.522 0.747 1.00 0.54 C ATOM 25 C THR A 3 7.365 -9.292 0.090 1.00 0.42 C ATOM 26 O THR A 3 6.592 -8.507 0.626 1.00 0.37 O ATOM 27 CB THR A 3 8.921 -11.011 1.061 1.00 0.64 C ATOM 28 OG1 THR A 3 7.973 -11.400 2.050 1.00 0.63 O ATOM 29 CG2 THR A 3 10.324 -11.269 1.585 1.00 0.82 C ATOM 0 H THR A 3 7.901 -8.844 2.522 1.00 0.51 H new ATOM 0 HA THR A 3 9.520 -9.228 0.081 1.00 0.54 H new ATOM 0 HB THR A 3 8.790 -11.588 0.146 1.00 0.64 H new ATOM 0 HG1 THR A 3 8.434 -11.560 2.900 1.00 0.63 H new ATOM 0 HG21 THR A 3 10.443 -12.331 1.798 1.00 0.82 H new ATOM 0 HG22 THR A 3 11.054 -10.965 0.835 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.482 -10.696 2.498 1.00 0.82 H new ATOM 37 N GLN A 4 7.030 -10.014 -0.967 1.00 0.44 N ATOM 38 CA GLN A 4 5.792 -9.768 -1.712 1.00 0.42 C ATOM 39 C GLN A 4 4.572 -9.885 -0.814 1.00 0.38 C ATOM 40 O GLN A 4 3.803 -8.929 -0.681 1.00 0.38 O ATOM 41 CB GLN A 4 5.708 -10.695 -2.962 1.00 0.52 C ATOM 42 CG GLN A 4 4.530 -10.452 -3.942 1.00 0.66 C ATOM 43 CD GLN A 4 3.206 -11.101 -3.539 1.00 0.76 C ATOM 44 OE1 GLN A 4 2.935 -12.245 -3.899 1.00 1.24 O ATOM 45 NE2 GLN A 4 2.368 -10.377 -2.843 1.00 0.63 N ATOM 0 H GLN A 4 7.596 -10.779 -1.334 1.00 0.44 H new ATOM 0 HA GLN A 4 5.807 -8.741 -2.076 1.00 0.42 H new ATOM 0 HB2 GLN A 4 6.639 -10.596 -3.520 1.00 0.52 H new ATOM 0 HB3 GLN A 4 5.653 -11.727 -2.615 1.00 0.52 H new ATOM 0 HG2 GLN A 4 4.375 -9.378 -4.040 1.00 0.66 H new ATOM 0 HG3 GLN A 4 4.814 -10.824 -4.926 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.624 -9.431 -2.560 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.458 -10.758 -2.583 1.00 0.63 H new ATOM 54 N GLU A 5 4.425 -11.006 -0.154 1.00 0.40 N ATOM 55 CA GLU A 5 3.258 -11.225 0.668 1.00 0.46 C ATOM 56 C GLU A 5 3.320 -10.434 1.965 1.00 0.37 C ATOM 57 O GLU A 5 2.280 -10.092 2.531 1.00 0.37 O ATOM 58 CB GLU A 5 3.005 -12.710 0.895 1.00 0.63 C ATOM 59 CG GLU A 5 2.697 -13.443 -0.401 1.00 1.35 C ATOM 60 CD GLU A 5 2.393 -14.900 -0.210 1.00 1.79 C ATOM 61 OE1 GLU A 5 1.231 -15.241 0.087 1.00 2.08 O ATOM 62 OE2 GLU A 5 3.323 -15.730 -0.312 1.00 2.43 O ATOM 0 H GLU A 5 5.092 -11.777 -0.168 1.00 0.40 H new ATOM 0 HA GLU A 5 2.396 -10.843 0.121 1.00 0.46 H new ATOM 0 HB2 GLU A 5 3.880 -13.159 1.365 1.00 0.63 H new ATOM 0 HB3 GLU A 5 2.172 -12.834 1.587 1.00 0.63 H new ATOM 0 HG2 GLU A 5 1.847 -12.964 -0.886 1.00 1.35 H new ATOM 0 HG3 GLU A 5 3.547 -13.343 -1.076 1.00 1.35 H new ATOM 69 N GLU A 6 4.530 -10.091 2.395 1.00 0.36 N ATOM 70 CA GLU A 6 4.702 -9.289 3.605 1.00 0.37 C ATOM 71 C GLU A 6 4.302 -7.849 3.365 1.00 0.29 C ATOM 72 O GLU A 6 3.665 -7.235 4.218 1.00 0.31 O ATOM 73 CB GLU A 6 6.110 -9.345 4.148 1.00 0.46 C ATOM 74 CG GLU A 6 6.514 -10.684 4.702 1.00 0.67 C ATOM 75 CD GLU A 6 7.901 -10.646 5.266 1.00 1.38 C ATOM 76 OE1 GLU A 6 8.060 -10.239 6.428 1.00 1.91 O ATOM 77 OE2 GLU A 6 8.858 -11.007 4.550 1.00 2.07 O ATOM 0 H GLU A 6 5.400 -10.352 1.930 1.00 0.36 H new ATOM 0 HA GLU A 6 4.043 -9.727 4.355 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.803 -9.071 3.353 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.213 -8.596 4.933 1.00 0.46 H new ATOM 0 HG2 GLU A 6 5.812 -10.985 5.479 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.460 -11.436 3.915 1.00 0.67 H new ATOM 84 N ILE A 7 4.705 -7.296 2.218 1.00 0.24 N ATOM 85 CA ILE A 7 4.282 -5.967 1.816 1.00 0.19 C ATOM 86 C ILE A 7 2.782 -5.941 1.726 1.00 0.17 C ATOM 87 O ILE A 7 2.134 -5.108 2.352 1.00 0.20 O ATOM 88 CB ILE A 7 4.855 -5.630 0.441 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.360 -5.580 0.521 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.295 -4.306 -0.072 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.012 -5.536 -0.813 1.00 0.25 C ATOM 0 H ILE A 7 5.327 -7.757 1.554 1.00 0.24 H new ATOM 0 HA ILE A 7 4.637 -5.241 2.548 1.00 0.19 H new ATOM 0 HB ILE A 7 4.562 -6.407 -0.265 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.659 -4.702 1.094 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.718 -6.454 1.066 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.718 -4.088 -1.053 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.210 -4.376 -0.152 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.556 -3.507 0.622 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.094 -5.501 -0.688 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.741 -6.426 -1.380 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.680 -4.648 -1.351 1.00 0.25 H new ATOM 103 N VAL A 8 2.255 -6.872 0.956 1.00 0.15 N ATOM 104 CA VAL A 8 0.813 -6.974 0.729 1.00 0.15 C ATOM 105 C VAL A 8 0.043 -7.034 2.049 1.00 0.17 C ATOM 106 O VAL A 8 -0.811 -6.191 2.293 1.00 0.19 O ATOM 107 CB VAL A 8 0.461 -8.184 -0.182 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.038 -8.414 -0.240 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.961 -7.917 -1.581 1.00 0.18 C ATOM 0 H VAL A 8 2.805 -7.580 0.469 1.00 0.15 H new ATOM 0 HA VAL A 8 0.504 -6.069 0.206 1.00 0.15 H new ATOM 0 HB VAL A 8 0.936 -9.071 0.237 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.251 -9.267 -0.885 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.414 -8.615 0.763 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.527 -7.526 -0.640 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.716 -8.763 -2.223 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.487 -7.017 -1.971 1.00 0.18 H new ATOM 0 HG23 VAL A 8 2.042 -7.778 -1.561 1.00 0.18 H new ATOM 119 N ALA A 9 0.381 -7.990 2.908 1.00 0.19 N ATOM 120 CA ALA A 9 -0.313 -8.150 4.189 1.00 0.22 C ATOM 121 C ALA A 9 -0.076 -6.956 5.108 1.00 0.18 C ATOM 122 O ALA A 9 -0.941 -6.593 5.894 1.00 0.20 O ATOM 123 CB ALA A 9 0.097 -9.439 4.877 1.00 0.28 C ATOM 0 H ALA A 9 1.128 -8.665 2.745 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.380 -8.201 3.973 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.434 -9.530 5.825 1.00 0.28 H new ATOM 0 HB2 ALA A 9 -0.151 -10.287 4.239 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.171 -9.427 5.063 1.00 0.28 H new ATOM 129 N GLY A 10 1.073 -6.321 4.957 1.00 0.17 N ATOM 130 CA GLY A 10 1.427 -5.188 5.756 1.00 0.17 C ATOM 131 C GLY A 10 0.596 -4.010 5.394 1.00 0.15 C ATOM 132 O GLY A 10 0.066 -3.345 6.252 1.00 0.18 O ATOM 0 H GLY A 10 1.780 -6.586 4.272 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.292 -5.424 6.811 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.482 -4.952 5.615 1.00 0.17 H new ATOM 136 N LEU A 11 0.469 -3.764 4.105 1.00 0.14 N ATOM 137 CA LEU A 11 -0.394 -2.711 3.609 1.00 0.14 C ATOM 138 C LEU A 11 -1.808 -3.035 4.007 1.00 0.13 C ATOM 139 O LEU A 11 -2.511 -2.200 4.557 1.00 0.15 O ATOM 140 CB LEU A 11 -0.320 -2.613 2.078 1.00 0.14 C ATOM 141 CG LEU A 11 1.038 -2.274 1.469 1.00 0.18 C ATOM 142 CD1 LEU A 11 0.954 -2.304 -0.049 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.503 -0.912 1.944 1.00 0.26 C ATOM 0 H LEU A 11 0.958 -4.285 3.377 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.073 -1.759 4.032 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.650 -3.565 1.662 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -1.035 -1.858 1.752 1.00 0.14 H new ATOM 0 HG LEU A 11 1.763 -3.020 1.794 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.929 -2.061 -0.472 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.654 -3.299 -0.377 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.219 -1.574 -0.387 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.473 -0.684 1.502 1.00 0.26 H new ATOM 0 HD22 LEU A 11 0.779 -0.155 1.642 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.592 -0.916 3.030 1.00 0.26 H new ATOM 155 N ALA A 12 -2.182 -4.284 3.767 1.00 0.12 N ATOM 156 CA ALA A 12 -3.505 -4.785 4.034 1.00 0.13 C ATOM 157 C ALA A 12 -3.940 -4.550 5.440 1.00 0.13 C ATOM 158 O ALA A 12 -5.000 -4.022 5.638 1.00 0.15 O ATOM 159 CB ALA A 12 -3.606 -6.242 3.726 1.00 0.14 C ATOM 0 H ALA A 12 -1.554 -4.985 3.373 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.171 -4.225 3.377 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.617 -6.590 3.938 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.379 -6.408 2.673 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.896 -6.794 4.342 1.00 0.14 H new ATOM 165 N GLU A 13 -3.120 -4.927 6.416 1.00 0.13 N ATOM 166 CA GLU A 13 -3.492 -4.757 7.819 1.00 0.18 C ATOM 167 C GLU A 13 -3.753 -3.302 8.158 1.00 0.18 C ATOM 168 O GLU A 13 -4.647 -2.998 8.921 1.00 0.27 O ATOM 169 CB GLU A 13 -2.490 -5.403 8.784 1.00 0.27 C ATOM 170 CG GLU A 13 -1.083 -4.881 8.663 1.00 0.28 C ATOM 171 CD GLU A 13 -0.144 -5.466 9.670 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.451 -6.534 9.416 1.00 0.76 O ATOM 173 OE2 GLU A 13 0.082 -4.835 10.727 1.00 0.66 O ATOM 0 H GLU A 13 -2.203 -5.348 6.266 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.430 -5.295 7.956 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.836 -5.246 9.806 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.481 -6.479 8.612 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.709 -5.094 7.662 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.095 -3.797 8.775 1.00 0.28 H new ATOM 180 N ILE A 14 -3.019 -2.421 7.537 1.00 0.13 N ATOM 181 CA ILE A 14 -3.221 -0.992 7.739 1.00 0.13 C ATOM 182 C ILE A 14 -4.549 -0.566 7.058 1.00 0.13 C ATOM 183 O ILE A 14 -5.362 0.171 7.631 1.00 0.17 O ATOM 184 CB ILE A 14 -2.050 -0.208 7.149 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.744 -0.752 7.712 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.189 1.258 7.530 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.470 -0.303 6.950 1.00 0.25 C ATOM 0 H ILE A 14 -2.272 -2.656 6.884 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.276 -0.778 8.806 1.00 0.13 H new ATOM 0 HB ILE A 14 -2.050 -0.309 6.064 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.647 -0.439 8.751 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.782 -1.841 7.710 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.356 1.823 7.112 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.127 1.649 7.136 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.184 1.354 8.616 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.364 -0.728 7.406 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.396 -0.639 5.916 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.533 0.785 6.974 1.00 0.25 H new ATOM 199 N VAL A 15 -4.741 -1.019 5.821 1.00 0.10 N ATOM 200 CA VAL A 15 -5.979 -0.837 5.076 1.00 0.11 C ATOM 201 C VAL A 15 -7.158 -1.392 5.887 1.00 0.12 C ATOM 202 O VAL A 15 -8.214 -0.810 5.885 1.00 0.17 O ATOM 203 CB VAL A 15 -5.911 -1.538 3.689 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.184 -1.320 2.889 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.741 -1.017 2.907 1.00 0.15 C ATOM 0 H VAL A 15 -4.027 -1.531 5.302 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.122 0.230 4.907 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.795 -2.607 3.866 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.100 -1.824 1.926 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -8.033 -1.727 3.438 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.334 -0.253 2.728 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.701 -1.513 1.937 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.851 0.057 2.760 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.820 -1.216 3.454 1.00 0.15 H new ATOM 215 N ASN A 16 -6.945 -2.523 6.569 1.00 0.11 N ATOM 216 CA ASN A 16 -7.950 -3.111 7.503 1.00 0.15 C ATOM 217 C ASN A 16 -8.362 -2.080 8.528 1.00 0.19 C ATOM 218 O ASN A 16 -9.553 -1.827 8.734 1.00 0.27 O ATOM 219 CB ASN A 16 -7.392 -4.312 8.321 1.00 0.18 C ATOM 220 CG ASN A 16 -7.296 -5.659 7.639 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.463 -6.686 8.280 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.983 -5.696 6.399 1.00 0.15 N ATOM 0 H ASN A 16 -6.083 -3.063 6.500 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.776 -3.443 6.874 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.395 -4.043 8.669 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.017 -4.431 9.206 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.869 -6.594 5.928 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.848 -4.828 5.881 1.00 0.15 H new ATOM 229 N GLU A 17 -7.354 -1.485 9.145 1.00 0.21 N ATOM 230 CA GLU A 17 -7.520 -0.537 10.225 1.00 0.29 C ATOM 231 C GLU A 17 -8.213 0.750 9.795 1.00 0.27 C ATOM 232 O GLU A 17 -9.115 1.215 10.484 1.00 0.39 O ATOM 233 CB GLU A 17 -6.164 -0.214 10.865 1.00 0.40 C ATOM 234 CG GLU A 17 -5.442 -1.434 11.404 1.00 0.51 C ATOM 235 CD GLU A 17 -4.095 -1.118 12.004 1.00 1.42 C ATOM 236 OE1 GLU A 17 -3.120 -0.900 11.256 1.00 2.35 O ATOM 237 OE2 GLU A 17 -3.975 -1.103 13.251 1.00 1.56 O ATOM 0 H GLU A 17 -6.378 -1.654 8.901 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.171 -1.016 10.957 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.530 0.276 10.126 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.315 0.497 11.677 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -6.065 -1.911 12.160 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.312 -2.155 10.597 1.00 0.51 H new ATOM 244 N ILE A 18 -7.808 1.336 8.683 1.00 0.21 N ATOM 245 CA ILE A 18 -8.392 2.629 8.322 1.00 0.22 C ATOM 246 C ILE A 18 -9.533 2.465 7.311 1.00 0.23 C ATOM 247 O ILE A 18 -10.655 2.910 7.554 1.00 0.28 O ATOM 248 CB ILE A 18 -7.353 3.537 7.644 1.00 0.21 C ATOM 249 CG1 ILE A 18 -5.973 3.389 8.262 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.806 4.991 7.782 1.00 0.28 C ATOM 251 CD1 ILE A 18 -4.912 4.047 7.438 1.00 0.27 C ATOM 0 H ILE A 18 -7.111 0.966 8.037 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.753 3.065 9.254 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.282 3.244 6.597 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -5.976 3.823 9.262 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.739 2.330 8.375 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.077 5.646 7.305 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.776 5.117 7.302 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -7.888 5.248 8.838 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -3.943 3.915 7.920 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.889 3.595 6.446 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.130 5.111 7.347 1.00 0.27 H new ATOM 263 N ALA A 19 -9.252 1.816 6.180 1.00 0.21 N ATOM 264 CA ALA A 19 -10.261 1.673 5.117 1.00 0.26 C ATOM 265 C ALA A 19 -11.309 0.625 5.451 1.00 0.26 C ATOM 266 O ALA A 19 -12.513 0.910 5.458 1.00 0.44 O ATOM 267 CB ALA A 19 -9.605 1.348 3.783 1.00 0.28 C ATOM 0 H ALA A 19 -8.351 1.386 5.973 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.769 2.634 5.039 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.372 1.248 3.015 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -8.920 2.151 3.509 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.052 0.413 3.868 1.00 0.28 H new ATOM 273 N GLY A 20 -10.856 -0.559 5.759 1.00 0.18 N ATOM 274 CA GLY A 20 -11.748 -1.644 6.032 1.00 0.22 C ATOM 275 C GLY A 20 -11.664 -2.743 4.988 1.00 0.18 C ATOM 276 O GLY A 20 -12.630 -3.490 4.792 1.00 0.27 O ATOM 0 H GLY A 20 -9.866 -0.795 5.827 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.518 -2.061 7.013 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.770 -1.267 6.077 1.00 0.22 H new ATOM 280 N ILE A 21 -10.545 -2.826 4.271 1.00 0.14 N ATOM 281 CA ILE A 21 -10.354 -3.906 3.325 1.00 0.15 C ATOM 282 C ILE A 21 -9.559 -4.993 3.995 1.00 0.16 C ATOM 283 O ILE A 21 -8.427 -4.737 4.385 1.00 0.17 O ATOM 284 CB ILE A 21 -9.588 -3.442 2.071 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.386 -2.386 1.352 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.303 -4.617 1.145 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.757 -2.866 0.984 1.00 0.25 C ATOM 0 H ILE A 21 -9.771 -2.165 4.330 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.336 -4.262 3.012 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.632 -3.019 2.380 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.470 -1.502 1.985 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.855 -2.083 0.450 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.762 -4.265 0.267 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.700 -5.357 1.671 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.244 -5.071 0.833 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.295 -2.071 0.468 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.675 -3.733 0.329 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.300 -3.144 1.887 1.00 0.25 H new ATOM 299 N PRO A 22 -10.138 -6.206 4.148 1.00 0.21 N ATOM 300 CA PRO A 22 -9.486 -7.341 4.819 1.00 0.24 C ATOM 301 C PRO A 22 -8.154 -7.745 4.176 1.00 0.21 C ATOM 302 O PRO A 22 -7.904 -7.487 2.983 1.00 0.21 O ATOM 303 CB PRO A 22 -10.488 -8.482 4.667 1.00 0.33 C ATOM 304 CG PRO A 22 -11.785 -7.826 4.430 1.00 0.33 C ATOM 305 CD PRO A 22 -11.485 -6.565 3.678 1.00 0.25 C ATOM 0 HA PRO A 22 -9.242 -7.088 5.851 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.219 -9.135 3.836 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.518 -9.102 5.563 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.449 -8.473 3.856 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.288 -7.607 5.372 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.506 -6.724 2.600 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.211 -5.782 3.899 1.00 0.25 H new ATOM 313 N VAL A 23 -7.331 -8.443 4.948 1.00 0.24 N ATOM 314 CA VAL A 23 -5.996 -8.843 4.509 1.00 0.29 C ATOM 315 C VAL A 23 -6.044 -9.916 3.434 1.00 0.35 C ATOM 316 O VAL A 23 -5.064 -10.153 2.742 1.00 0.51 O ATOM 317 CB VAL A 23 -5.074 -9.332 5.670 1.00 0.37 C ATOM 318 CG1 VAL A 23 -4.808 -8.231 6.677 1.00 0.84 C ATOM 319 CG2 VAL A 23 -5.670 -10.554 6.362 1.00 0.90 C ATOM 0 H VAL A 23 -7.567 -8.748 5.892 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.562 -7.932 4.097 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.119 -9.615 5.226 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.163 -8.611 7.469 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.318 -7.394 6.180 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.752 -7.896 7.107 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.009 -10.875 7.167 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -6.646 -10.299 6.774 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -5.782 -11.363 5.640 1.00 0.90 H new ATOM 329 N GLU A 24 -7.185 -10.544 3.290 1.00 0.37 N ATOM 330 CA GLU A 24 -7.345 -11.582 2.302 1.00 0.54 C ATOM 331 C GLU A 24 -8.010 -11.026 1.061 1.00 0.40 C ATOM 332 O GLU A 24 -8.127 -11.708 0.044 1.00 0.46 O ATOM 333 CB GLU A 24 -8.137 -12.738 2.883 1.00 0.87 C ATOM 334 CG GLU A 24 -7.501 -13.305 4.136 1.00 1.32 C ATOM 335 CD GLU A 24 -8.281 -14.433 4.731 1.00 2.07 C ATOM 336 OE1 GLU A 24 -9.316 -14.183 5.374 1.00 2.34 O ATOM 337 OE2 GLU A 24 -7.858 -15.589 4.594 1.00 2.99 O ATOM 0 H GLU A 24 -8.019 -10.354 3.846 1.00 0.37 H new ATOM 0 HA GLU A 24 -6.363 -11.957 2.015 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -9.148 -12.402 3.113 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -8.225 -13.526 2.135 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -6.495 -13.651 3.901 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -7.400 -12.511 4.876 1.00 1.32 H new ATOM 344 N ASP A 25 -8.425 -9.780 1.142 1.00 0.30 N ATOM 345 CA ASP A 25 -9.047 -9.125 0.017 1.00 0.25 C ATOM 346 C ASP A 25 -7.963 -8.370 -0.738 1.00 0.20 C ATOM 347 O ASP A 25 -7.916 -8.398 -1.972 1.00 0.20 O ATOM 348 CB ASP A 25 -10.188 -8.202 0.486 1.00 0.31 C ATOM 349 CG ASP A 25 -11.012 -7.601 -0.649 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.195 -8.274 -1.688 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.474 -6.442 -0.532 1.00 0.53 O ATOM 0 H ASP A 25 -8.342 -9.201 1.978 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.505 -9.854 -0.651 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.851 -8.767 1.142 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.765 -7.393 1.081 1.00 0.31 H new ATOM 356 N VAL A 26 -7.062 -7.727 0.021 1.00 0.18 N ATOM 357 CA VAL A 26 -5.880 -7.062 -0.521 1.00 0.16 C ATOM 358 C VAL A 26 -4.959 -8.076 -1.202 1.00 0.16 C ATOM 359 O VAL A 26 -4.204 -8.801 -0.548 1.00 0.19 O ATOM 360 CB VAL A 26 -5.081 -6.341 0.604 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.761 -5.755 0.083 1.00 0.16 C ATOM 362 CG2 VAL A 26 -5.915 -5.244 1.237 1.00 0.18 C ATOM 0 H VAL A 26 -7.139 -7.657 1.036 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.223 -6.327 -1.249 1.00 0.16 H new ATOM 0 HB VAL A 26 -4.843 -7.092 1.358 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.235 -5.261 0.900 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.140 -6.557 -0.317 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -3.970 -5.031 -0.705 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.337 -4.754 2.020 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.191 -4.512 0.478 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -6.818 -5.676 1.669 1.00 0.18 H new ATOM 372 N LYS A 27 -5.121 -8.201 -2.476 1.00 0.21 N ATOM 373 CA LYS A 27 -4.266 -9.006 -3.293 1.00 0.25 C ATOM 374 C LYS A 27 -3.570 -8.069 -4.250 1.00 0.44 C ATOM 375 O LYS A 27 -4.087 -7.004 -4.516 1.00 1.20 O ATOM 376 CB LYS A 27 -5.085 -10.053 -4.038 1.00 0.26 C ATOM 377 CG LYS A 27 -5.793 -11.046 -3.134 1.00 0.36 C ATOM 378 CD LYS A 27 -4.811 -11.767 -2.226 1.00 1.43 C ATOM 379 CE LYS A 27 -5.494 -12.836 -1.392 1.00 1.66 C ATOM 380 NZ LYS A 27 -6.070 -13.915 -2.236 1.00 2.03 N ATOM 0 H LYS A 27 -5.868 -7.737 -2.994 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.533 -9.546 -2.693 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.827 -9.546 -4.655 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.427 -10.599 -4.715 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.535 -10.525 -2.529 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.331 -11.774 -3.741 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.026 -12.223 -2.829 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -4.328 -11.045 -1.567 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -4.775 -13.266 -0.694 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -6.285 -12.381 -0.796 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -6.282 -14.743 -1.644 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -6.946 -13.576 -2.683 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -5.386 -14.182 -2.973 1.00 2.03 H new ATOM 394 N LEU A 28 -2.463 -8.466 -4.828 1.00 0.34 N ATOM 395 CA LEU A 28 -1.637 -7.545 -5.628 1.00 0.34 C ATOM 396 C LEU A 28 -2.317 -7.209 -6.976 1.00 0.32 C ATOM 397 O LEU A 28 -1.962 -6.257 -7.674 1.00 0.46 O ATOM 398 CB LEU A 28 -0.212 -8.132 -5.798 1.00 0.56 C ATOM 399 CG LEU A 28 0.015 -9.203 -6.868 1.00 0.58 C ATOM 400 CD1 LEU A 28 0.322 -8.561 -8.218 1.00 1.20 C ATOM 401 CD2 LEU A 28 1.126 -10.151 -6.457 1.00 1.12 C ATOM 0 H LEU A 28 -2.099 -9.417 -4.770 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.539 -6.597 -5.100 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.464 -7.304 -6.010 1.00 0.56 H new ATOM 0 HB3 LEU A 28 0.090 -8.553 -4.839 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.903 -9.782 -6.968 1.00 0.58 H new ATOM 0 HD11 LEU A 28 0.480 -9.340 -8.964 1.00 1.20 H new ATOM 0 HD12 LEU A 28 -0.516 -7.933 -8.521 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.221 -7.951 -8.135 1.00 1.20 H new ATOM 0 HD21 LEU A 28 1.268 -10.903 -7.233 1.00 1.12 H new ATOM 0 HD22 LEU A 28 2.051 -9.590 -6.321 1.00 1.12 H new ATOM 0 HD23 LEU A 28 0.858 -10.642 -5.521 1.00 1.12 H new ATOM 413 N ASP A 29 -3.339 -7.956 -7.250 1.00 0.34 N ATOM 414 CA ASP A 29 -4.147 -7.891 -8.446 1.00 0.46 C ATOM 415 C ASP A 29 -5.208 -6.831 -8.264 1.00 0.34 C ATOM 416 O ASP A 29 -5.883 -6.424 -9.204 1.00 0.56 O ATOM 417 CB ASP A 29 -4.799 -9.275 -8.584 1.00 0.79 C ATOM 418 CG ASP A 29 -5.864 -9.423 -9.664 1.00 1.41 C ATOM 419 OD1 ASP A 29 -5.510 -9.512 -10.865 1.00 1.85 O ATOM 420 OD2 ASP A 29 -7.068 -9.355 -9.344 1.00 2.12 O ATOM 0 H ASP A 29 -3.660 -8.679 -6.606 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.562 -7.639 -9.331 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -4.013 -10.004 -8.779 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -5.247 -9.538 -7.626 1.00 0.79 H new ATOM 425 N LYS A 30 -5.294 -6.327 -7.052 1.00 0.26 N ATOM 426 CA LYS A 30 -6.353 -5.490 -6.693 1.00 0.21 C ATOM 427 C LYS A 30 -5.941 -4.069 -6.663 1.00 0.22 C ATOM 428 O LYS A 30 -4.987 -3.676 -5.983 1.00 0.32 O ATOM 429 CB LYS A 30 -6.926 -5.890 -5.339 1.00 0.23 C ATOM 430 CG LYS A 30 -7.299 -7.355 -5.232 1.00 0.43 C ATOM 431 CD LYS A 30 -8.173 -7.791 -6.381 1.00 0.61 C ATOM 432 CE LYS A 30 -8.423 -9.273 -6.369 1.00 0.66 C ATOM 433 NZ LYS A 30 -9.092 -9.695 -7.605 1.00 1.38 N ATOM 0 H LYS A 30 -4.618 -6.502 -6.308 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.124 -5.605 -7.454 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -6.196 -5.655 -4.564 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.811 -5.286 -5.138 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.393 -7.961 -5.213 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.820 -7.531 -4.291 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -9.125 -7.263 -6.333 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -7.700 -7.511 -7.322 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -7.478 -9.806 -6.261 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -9.038 -9.536 -5.508 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -9.150 -10.733 -7.631 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.051 -9.294 -7.635 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -8.550 -9.357 -8.426 1.00 1.38 H new ATOM 447 N SER A 31 -6.603 -3.336 -7.440 1.00 0.20 N ATOM 448 CA SER A 31 -6.527 -1.915 -7.416 1.00 0.21 C ATOM 449 C SER A 31 -7.287 -1.463 -6.166 1.00 0.19 C ATOM 450 O SER A 31 -8.499 -1.557 -6.141 1.00 0.21 O ATOM 451 CB SER A 31 -7.227 -1.365 -8.657 1.00 0.26 C ATOM 452 OG SER A 31 -6.790 -2.018 -9.844 1.00 1.23 O ATOM 0 H SER A 31 -7.243 -3.702 -8.145 1.00 0.20 H new ATOM 0 HA SER A 31 -5.495 -1.564 -7.403 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.305 -1.488 -8.551 1.00 0.26 H new ATOM 0 HB3 SER A 31 -7.034 -0.295 -8.739 1.00 0.26 H new ATOM 0 HG SER A 31 -6.142 -1.450 -10.311 1.00 1.23 H new ATOM 458 N PHE A 32 -6.572 -1.098 -5.107 1.00 0.21 N ATOM 459 CA PHE A 32 -7.193 -0.641 -3.826 1.00 0.20 C ATOM 460 C PHE A 32 -8.447 0.223 -4.029 1.00 0.23 C ATOM 461 O PHE A 32 -9.545 -0.146 -3.594 1.00 0.28 O ATOM 462 CB PHE A 32 -6.218 0.142 -2.962 1.00 0.21 C ATOM 463 CG PHE A 32 -5.200 -0.650 -2.206 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.524 -1.292 -1.026 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.926 -0.795 -2.713 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.603 -2.064 -0.371 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.987 -1.548 -2.060 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.311 -2.036 -0.731 1.00 0.18 C ATOM 0 H PHE A 32 -5.552 -1.103 -5.091 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.481 -1.564 -3.323 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.691 0.850 -3.601 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.794 0.727 -2.245 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.517 -1.183 -0.615 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.664 -0.307 -3.640 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -4.919 -2.701 0.442 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -2.035 -1.772 -2.519 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.537 -2.366 -0.054 1.00 0.18 H new ATOM 478 N THR A 33 -8.289 1.358 -4.659 1.00 0.25 N ATOM 479 CA THR A 33 -9.399 2.239 -4.937 1.00 0.37 C ATOM 480 C THR A 33 -10.141 1.828 -6.249 1.00 0.37 C ATOM 481 O THR A 33 -10.146 2.559 -7.254 1.00 0.59 O ATOM 482 CB THR A 33 -8.920 3.734 -4.955 1.00 0.56 C ATOM 483 OG1 THR A 33 -10.004 4.635 -5.191 1.00 1.39 O ATOM 484 CG2 THR A 33 -7.804 3.960 -5.970 1.00 0.88 C ATOM 0 H THR A 33 -7.388 1.700 -4.995 1.00 0.25 H new ATOM 0 HA THR A 33 -10.129 2.142 -4.134 1.00 0.37 H new ATOM 0 HB THR A 33 -8.518 3.944 -3.964 1.00 0.56 H new ATOM 0 HG1 THR A 33 -9.669 5.556 -5.194 1.00 1.39 H new ATOM 0 HG21 THR A 33 -7.501 5.007 -5.951 1.00 0.88 H new ATOM 0 HG22 THR A 33 -6.950 3.331 -5.718 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.162 3.704 -6.967 1.00 0.88 H new ATOM 492 N ASP A 34 -10.727 0.624 -6.230 1.00 0.27 N ATOM 493 CA ASP A 34 -11.478 0.068 -7.380 1.00 0.29 C ATOM 494 C ASP A 34 -11.933 -1.337 -7.054 1.00 0.30 C ATOM 495 O ASP A 34 -13.123 -1.631 -6.946 1.00 0.46 O ATOM 496 CB ASP A 34 -10.584 -0.021 -8.640 1.00 0.34 C ATOM 497 CG ASP A 34 -11.315 -0.525 -9.881 1.00 0.44 C ATOM 498 OD1 ASP A 34 -11.452 -1.754 -10.046 1.00 0.54 O ATOM 499 OD2 ASP A 34 -11.791 0.305 -10.700 1.00 0.59 O ATOM 0 H ASP A 34 -10.698 0.003 -5.421 1.00 0.27 H new ATOM 0 HA ASP A 34 -12.324 0.728 -7.572 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -10.169 0.965 -8.850 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.743 -0.683 -8.431 1.00 0.34 H new ATOM 504 N ASP A 35 -10.953 -2.181 -6.857 1.00 0.22 N ATOM 505 CA ASP A 35 -11.122 -3.612 -6.647 1.00 0.25 C ATOM 506 C ASP A 35 -11.446 -3.903 -5.232 1.00 0.28 C ATOM 507 O ASP A 35 -12.225 -4.797 -4.926 1.00 0.47 O ATOM 508 CB ASP A 35 -9.830 -4.327 -7.010 1.00 0.29 C ATOM 509 CG ASP A 35 -10.026 -5.385 -8.060 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.782 -6.356 -7.836 1.00 1.28 O ATOM 511 OD2 ASP A 35 -9.439 -5.251 -9.132 1.00 1.31 O ATOM 0 H ASP A 35 -9.976 -1.888 -6.836 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.942 -3.959 -7.276 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.104 -3.597 -7.367 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.409 -4.784 -6.114 1.00 0.29 H new ATOM 516 N LEU A 36 -10.840 -3.164 -4.365 1.00 0.19 N ATOM 517 CA LEU A 36 -11.048 -3.357 -2.976 1.00 0.18 C ATOM 518 C LEU A 36 -12.145 -2.447 -2.494 1.00 0.22 C ATOM 519 O LEU A 36 -13.322 -2.811 -2.589 1.00 0.41 O ATOM 520 CB LEU A 36 -9.738 -3.160 -2.221 1.00 0.16 C ATOM 521 CG LEU A 36 -8.612 -4.078 -2.685 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.362 -3.862 -1.885 1.00 0.21 C ATOM 523 CD2 LEU A 36 -9.043 -5.516 -2.604 1.00 0.21 C ATOM 0 H LEU A 36 -10.190 -2.414 -4.601 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.373 -4.379 -2.783 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.418 -2.124 -2.333 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.914 -3.326 -1.158 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.389 -3.833 -3.723 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.581 -4.533 -2.243 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.033 -2.829 -1.996 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.563 -4.067 -0.834 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.229 -6.159 -2.938 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.300 -5.761 -1.573 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.913 -5.671 -3.241 1.00 0.21 H new ATOM 535 N ASP A 37 -11.745 -1.257 -2.060 1.00 0.21 N ATOM 536 CA ASP A 37 -12.630 -0.159 -1.563 1.00 0.31 C ATOM 537 C ASP A 37 -11.851 0.660 -0.562 1.00 0.32 C ATOM 538 O ASP A 37 -12.134 0.650 0.634 1.00 0.65 O ATOM 539 CB ASP A 37 -13.933 -0.632 -0.864 1.00 0.49 C ATOM 540 CG ASP A 37 -14.937 0.491 -0.682 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.365 1.105 -1.686 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.314 0.785 0.470 1.00 1.05 O ATOM 0 H ASP A 37 -10.758 -1.000 -2.036 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.934 0.403 -2.446 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.388 -1.429 -1.452 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.686 -1.055 0.110 1.00 0.49 H new ATOM 547 N VAL A 38 -10.793 1.272 -1.003 1.00 0.30 N ATOM 548 CA VAL A 38 -10.075 2.117 -0.116 1.00 0.32 C ATOM 549 C VAL A 38 -10.625 3.519 -0.286 1.00 0.38 C ATOM 550 O VAL A 38 -11.102 3.869 -1.365 1.00 0.52 O ATOM 551 CB VAL A 38 -8.530 2.069 -0.350 1.00 0.37 C ATOM 552 CG1 VAL A 38 -8.102 2.821 -1.598 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.764 2.541 0.871 1.00 0.79 C ATOM 0 H VAL A 38 -10.420 1.202 -1.950 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.213 1.771 0.908 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.278 1.022 -0.516 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -7.020 2.754 -1.710 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.585 2.382 -2.471 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.393 3.868 -1.510 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.694 2.493 0.670 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -8.044 3.569 1.102 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -8.003 1.901 1.720 1.00 0.79 H new ATOM 563 N ASP A 39 -10.556 4.307 0.745 1.00 0.47 N ATOM 564 CA ASP A 39 -11.102 5.657 0.723 1.00 0.61 C ATOM 565 C ASP A 39 -10.115 6.565 0.043 1.00 0.60 C ATOM 566 O ASP A 39 -10.405 7.725 -0.194 1.00 1.08 O ATOM 567 CB ASP A 39 -11.281 6.167 2.156 1.00 0.82 C ATOM 568 CG ASP A 39 -11.785 5.110 3.092 1.00 1.49 C ATOM 569 OD1 ASP A 39 -10.941 4.359 3.627 1.00 2.28 O ATOM 570 OD2 ASP A 39 -13.001 4.997 3.306 1.00 1.92 O ATOM 0 H ASP A 39 -10.123 4.045 1.630 1.00 0.47 H new ATOM 0 HA ASP A 39 -12.059 5.647 0.201 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -10.327 6.546 2.523 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -11.978 7.005 2.154 1.00 0.82 H new ATOM 575 N SER A 40 -8.907 5.998 -0.215 1.00 0.38 N ATOM 576 CA SER A 40 -7.715 6.645 -0.768 1.00 0.37 C ATOM 577 C SER A 40 -7.039 7.540 0.269 1.00 0.32 C ATOM 578 O SER A 40 -5.852 7.698 0.280 1.00 0.37 O ATOM 579 CB SER A 40 -8.006 7.400 -2.064 1.00 0.56 C ATOM 580 OG SER A 40 -8.539 8.733 -1.814 1.00 0.75 O ATOM 0 H SER A 40 -8.742 5.010 -0.025 1.00 0.38 H new ATOM 0 HA SER A 40 -7.016 5.850 -1.027 1.00 0.37 H new ATOM 0 HB2 SER A 40 -7.090 7.480 -2.650 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.718 6.832 -2.662 1.00 0.56 H new ATOM 585 N LEU A 41 -7.810 7.993 1.185 1.00 0.31 N ATOM 586 CA LEU A 41 -7.421 8.945 2.182 1.00 0.32 C ATOM 587 C LEU A 41 -6.814 8.217 3.333 1.00 0.26 C ATOM 588 O LEU A 41 -5.997 8.754 4.081 1.00 0.36 O ATOM 589 CB LEU A 41 -8.664 9.706 2.564 1.00 0.39 C ATOM 590 CG LEU A 41 -9.273 10.442 1.378 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.770 10.504 1.478 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.683 11.829 1.255 1.00 0.77 C ATOM 0 H LEU A 41 -8.783 7.701 1.273 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.671 9.650 1.824 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.399 9.015 2.977 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.423 10.422 3.349 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.029 9.881 0.476 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.171 11.036 0.615 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.175 9.492 1.501 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -11.052 11.029 2.391 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.130 12.340 0.402 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.888 12.394 2.165 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.605 11.754 1.109 1.00 0.77 H new ATOM 604 N SER A 42 -7.164 6.951 3.420 1.00 0.16 N ATOM 605 CA SER A 42 -6.620 6.071 4.350 1.00 0.19 C ATOM 606 C SER A 42 -5.231 5.738 3.902 1.00 0.15 C ATOM 607 O SER A 42 -4.366 5.476 4.707 1.00 0.15 O ATOM 608 CB SER A 42 -7.507 4.825 4.374 1.00 0.30 C ATOM 609 OG SER A 42 -8.306 4.765 3.176 1.00 0.71 O ATOM 0 H SER A 42 -7.861 6.523 2.811 1.00 0.16 H new ATOM 0 HA SER A 42 -6.575 6.497 5.352 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.889 3.930 4.454 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.153 4.846 5.251 1.00 0.30 H new ATOM 0 HG SER A 42 -9.218 4.489 3.405 1.00 0.71 H new ATOM 615 N MET A 43 -5.003 5.871 2.594 1.00 0.18 N ATOM 616 CA MET A 43 -3.767 5.474 1.998 1.00 0.21 C ATOM 617 C MET A 43 -2.628 6.318 2.500 1.00 0.18 C ATOM 618 O MET A 43 -1.564 5.810 2.676 1.00 0.21 O ATOM 619 CB MET A 43 -3.824 5.504 0.483 1.00 0.28 C ATOM 620 CG MET A 43 -2.714 4.713 -0.154 1.00 0.39 C ATOM 621 SD MET A 43 -2.833 2.973 0.285 1.00 0.42 S ATOM 622 CE MET A 43 -4.423 2.580 -0.429 1.00 0.34 C ATOM 0 H MET A 43 -5.680 6.258 1.937 1.00 0.18 H new ATOM 0 HA MET A 43 -3.592 4.440 2.297 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.784 5.108 0.151 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.771 6.538 0.142 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.759 4.823 -1.238 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.750 5.108 0.167 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.646 1.526 -0.263 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.194 3.192 0.039 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.401 2.781 -1.500 1.00 0.34 H new ATOM 632 N VAL A 44 -2.872 7.601 2.770 1.00 0.19 N ATOM 633 CA VAL A 44 -1.816 8.463 3.336 1.00 0.22 C ATOM 634 C VAL A 44 -1.313 7.870 4.653 1.00 0.20 C ATOM 635 O VAL A 44 -0.105 7.761 4.888 1.00 0.35 O ATOM 636 CB VAL A 44 -2.284 9.931 3.590 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.176 10.759 4.239 1.00 0.45 C ATOM 638 CG2 VAL A 44 -2.704 10.591 2.309 1.00 0.49 C ATOM 0 H VAL A 44 -3.767 8.064 2.613 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.019 8.500 2.593 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.137 9.883 4.267 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -1.531 11.776 4.404 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -0.900 10.312 5.194 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -0.306 10.780 3.583 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -3.025 11.612 2.514 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -1.863 10.608 1.616 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -3.529 10.033 1.866 1.00 0.49 H new ATOM 648 N GLU A 45 -2.240 7.455 5.488 1.00 0.13 N ATOM 649 CA GLU A 45 -1.892 6.882 6.747 1.00 0.14 C ATOM 650 C GLU A 45 -1.319 5.488 6.550 1.00 0.16 C ATOM 651 O GLU A 45 -0.445 5.072 7.305 1.00 0.25 O ATOM 652 CB GLU A 45 -3.082 6.869 7.670 1.00 0.20 C ATOM 653 CG GLU A 45 -3.621 8.246 7.973 1.00 0.31 C ATOM 654 CD GLU A 45 -4.789 8.197 8.902 1.00 1.00 C ATOM 655 OE1 GLU A 45 -4.604 7.843 10.086 1.00 1.07 O ATOM 656 OE2 GLU A 45 -5.914 8.527 8.478 1.00 1.85 O ATOM 0 H GLU A 45 -3.242 7.509 5.307 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.122 7.496 7.215 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.873 6.268 7.222 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.802 6.383 8.605 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -2.832 8.855 8.414 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -3.917 8.732 7.043 1.00 0.31 H new ATOM 663 N VAL A 46 -1.793 4.783 5.505 1.00 0.15 N ATOM 664 CA VAL A 46 -1.253 3.474 5.141 1.00 0.20 C ATOM 665 C VAL A 46 0.214 3.645 4.734 1.00 0.24 C ATOM 666 O VAL A 46 1.042 2.847 5.080 1.00 0.30 O ATOM 667 CB VAL A 46 -2.071 2.776 3.981 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.480 1.427 3.615 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.521 2.568 4.375 1.00 0.22 C ATOM 0 H VAL A 46 -2.550 5.105 4.902 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.335 2.820 6.009 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.015 3.444 3.122 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.068 0.977 2.815 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.452 1.559 3.279 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.495 0.774 4.488 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.055 2.086 3.556 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.570 1.936 5.262 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.981 3.532 4.591 1.00 0.22 H new ATOM 679 N VAL A 47 0.498 4.746 4.059 1.00 0.30 N ATOM 680 CA VAL A 47 1.833 5.135 3.620 1.00 0.51 C ATOM 681 C VAL A 47 2.732 5.314 4.801 1.00 0.37 C ATOM 682 O VAL A 47 3.672 4.561 4.952 1.00 0.31 O ATOM 683 CB VAL A 47 1.741 6.454 2.789 1.00 0.91 C ATOM 684 CG1 VAL A 47 3.078 7.129 2.621 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.153 6.172 1.432 1.00 0.96 C ATOM 0 H VAL A 47 -0.219 5.420 3.791 1.00 0.30 H new ATOM 0 HA VAL A 47 2.253 4.350 2.991 1.00 0.51 H new ATOM 0 HB VAL A 47 1.096 7.132 3.347 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.955 8.040 2.036 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.485 7.379 3.601 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.763 6.456 2.105 1.00 1.49 H new ATOM 0 HG21 VAL A 47 1.094 7.099 0.861 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.786 5.460 0.902 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.154 5.753 1.548 1.00 0.96 H new ATOM 695 N VAL A 48 2.419 6.269 5.651 1.00 0.39 N ATOM 696 CA VAL A 48 3.249 6.565 6.811 1.00 0.39 C ATOM 697 C VAL A 48 3.436 5.326 7.691 1.00 0.30 C ATOM 698 O VAL A 48 4.503 5.101 8.242 1.00 0.37 O ATOM 699 CB VAL A 48 2.674 7.760 7.611 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.517 8.072 8.838 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.605 8.970 6.705 1.00 0.76 C ATOM 0 H VAL A 48 1.592 6.859 5.564 1.00 0.39 H new ATOM 0 HA VAL A 48 4.237 6.856 6.455 1.00 0.39 H new ATOM 0 HB VAL A 48 1.676 7.496 7.961 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.082 8.916 9.373 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.543 7.201 9.493 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.532 8.323 8.528 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.201 9.817 7.259 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.605 9.214 6.347 1.00 0.76 H new ATOM 0 HG23 VAL A 48 1.959 8.752 5.855 1.00 0.76 H new ATOM 711 N ALA A 49 2.436 4.477 7.710 1.00 0.20 N ATOM 712 CA ALA A 49 2.499 3.258 8.482 1.00 0.19 C ATOM 713 C ALA A 49 3.397 2.235 7.771 1.00 0.18 C ATOM 714 O ALA A 49 4.242 1.580 8.397 1.00 0.25 O ATOM 715 CB ALA A 49 1.100 2.701 8.703 1.00 0.22 C ATOM 0 H ALA A 49 1.564 4.609 7.197 1.00 0.20 H new ATOM 0 HA ALA A 49 2.932 3.474 9.459 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.162 1.782 9.286 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.498 3.433 9.242 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.637 2.489 7.740 1.00 0.22 H new ATOM 721 N ALA A 50 3.245 2.149 6.458 1.00 0.15 N ATOM 722 CA ALA A 50 4.002 1.233 5.623 1.00 0.18 C ATOM 723 C ALA A 50 5.457 1.626 5.543 1.00 0.18 C ATOM 724 O ALA A 50 6.324 0.776 5.546 1.00 0.20 O ATOM 725 CB ALA A 50 3.414 1.151 4.227 1.00 0.21 C ATOM 0 H ALA A 50 2.582 2.723 5.937 1.00 0.15 H new ATOM 0 HA ALA A 50 3.937 0.250 6.091 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.002 0.458 3.625 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.385 0.798 4.286 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.433 2.138 3.766 1.00 0.21 H new ATOM 731 N GLU A 51 5.730 2.903 5.490 1.00 0.20 N ATOM 732 CA GLU A 51 7.076 3.386 5.415 1.00 0.23 C ATOM 733 C GLU A 51 7.813 3.008 6.668 1.00 0.24 C ATOM 734 O GLU A 51 8.953 2.576 6.613 1.00 0.29 O ATOM 735 CB GLU A 51 7.120 4.884 5.225 1.00 0.23 C ATOM 736 CG GLU A 51 6.418 5.392 3.983 1.00 0.29 C ATOM 737 CD GLU A 51 6.473 6.891 3.899 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.709 7.580 4.593 1.00 0.59 O ATOM 739 OE2 GLU A 51 7.336 7.409 3.192 1.00 0.73 O ATOM 0 H GLU A 51 5.021 3.636 5.498 1.00 0.20 H new ATOM 0 HA GLU A 51 7.554 2.928 4.549 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.672 5.359 6.098 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.162 5.200 5.190 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.883 4.959 3.097 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.379 5.064 3.990 1.00 0.29 H new ATOM 746 N GLU A 52 7.101 3.065 7.774 1.00 0.24 N ATOM 747 CA GLU A 52 7.675 2.758 9.079 1.00 0.30 C ATOM 748 C GLU A 52 8.063 1.302 9.184 1.00 0.28 C ATOM 749 O GLU A 52 9.094 0.950 9.769 1.00 0.41 O ATOM 750 CB GLU A 52 6.692 3.081 10.203 1.00 0.41 C ATOM 751 CG GLU A 52 6.512 4.548 10.472 1.00 1.14 C ATOM 752 CD GLU A 52 7.802 5.202 10.838 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.492 4.718 11.745 1.00 2.46 O ATOM 754 OE2 GLU A 52 8.165 6.210 10.199 1.00 2.26 O ATOM 0 H GLU A 52 6.115 3.323 7.801 1.00 0.24 H new ATOM 0 HA GLU A 52 8.566 3.377 9.181 1.00 0.30 H new ATOM 0 HB2 GLU A 52 5.723 2.648 9.956 1.00 0.41 H new ATOM 0 HB3 GLU A 52 7.034 2.596 11.118 1.00 0.41 H new ATOM 0 HG2 GLU A 52 6.096 5.032 9.588 1.00 1.14 H new ATOM 0 HG3 GLU A 52 5.792 4.685 11.279 1.00 1.14 H new ATOM 761 N ARG A 53 7.232 0.473 8.637 1.00 0.21 N ATOM 762 CA ARG A 53 7.390 -0.951 8.740 1.00 0.23 C ATOM 763 C ARG A 53 8.257 -1.548 7.621 1.00 0.23 C ATOM 764 O ARG A 53 8.911 -2.568 7.810 1.00 0.32 O ATOM 765 CB ARG A 53 6.018 -1.588 8.766 1.00 0.25 C ATOM 766 CG ARG A 53 5.224 -1.422 7.501 1.00 0.23 C ATOM 767 CD ARG A 53 3.832 -1.955 7.653 1.00 0.34 C ATOM 768 NE ARG A 53 3.816 -3.373 7.986 1.00 0.86 N ATOM 769 CZ ARG A 53 2.881 -3.967 8.716 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.049 -3.245 9.466 1.00 1.08 N ATOM 771 NH2 ARG A 53 2.824 -5.286 8.749 1.00 1.72 N ATOM 0 H ARG A 53 6.415 0.764 8.100 1.00 0.21 H new ATOM 0 HA ARG A 53 7.925 -1.166 9.665 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.131 -2.653 8.971 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.450 -1.162 9.594 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.183 -0.367 7.232 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.726 -1.940 6.684 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.314 -1.395 8.432 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.281 -1.796 6.726 1.00 0.34 H new ATOM 0 HE ARG A 53 4.579 -3.951 7.632 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.128 -2.228 9.482 1.00 1.08 H new ATOM 0 HH12 ARG A 53 1.333 -3.709 10.024 1.00 1.08 H new ATOM 0 HH21 ARG A 53 3.495 -5.839 8.216 1.00 1.72 H new ATOM 0 HH22 ARG A 53 2.109 -5.752 9.307 1.00 1.72 H new ATOM 785 N PHE A 54 8.269 -0.911 6.473 1.00 0.17 N ATOM 786 CA PHE A 54 8.965 -1.447 5.332 1.00 0.19 C ATOM 787 C PHE A 54 10.313 -0.816 5.156 1.00 0.20 C ATOM 788 O PHE A 54 11.202 -1.414 4.546 1.00 0.28 O ATOM 789 CB PHE A 54 8.117 -1.340 4.055 1.00 0.19 C ATOM 790 CG PHE A 54 6.836 -2.137 4.107 1.00 0.22 C ATOM 791 CD1 PHE A 54 6.817 -3.405 4.653 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.657 -1.621 3.594 1.00 0.27 C ATOM 793 CE1 PHE A 54 5.651 -4.142 4.687 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.490 -2.352 3.627 1.00 0.32 C ATOM 795 CZ PHE A 54 4.474 -3.589 4.232 1.00 0.34 C ATOM 0 H PHE A 54 7.803 -0.019 6.307 1.00 0.17 H new ATOM 0 HA PHE A 54 9.132 -2.507 5.524 1.00 0.19 H new ATOM 0 HB2 PHE A 54 7.875 -0.292 3.877 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.711 -1.679 3.206 1.00 0.19 H new ATOM 0 HD1 PHE A 54 7.726 -3.825 5.058 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.653 -0.631 3.162 1.00 0.27 H new ATOM 0 HE1 PHE A 54 5.661 -5.152 5.070 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.590 -1.956 3.180 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.543 -4.123 4.349 1.00 0.34 H new ATOM 805 N ASP A 55 10.456 0.407 5.692 1.00 0.19 N ATOM 806 CA ASP A 55 11.708 1.197 5.631 1.00 0.26 C ATOM 807 C ASP A 55 12.086 1.529 4.206 1.00 0.29 C ATOM 808 O ASP A 55 13.210 1.941 3.922 1.00 0.47 O ATOM 809 CB ASP A 55 12.880 0.490 6.321 1.00 0.36 C ATOM 810 CG ASP A 55 12.728 0.352 7.810 1.00 0.93 C ATOM 811 OD1 ASP A 55 12.952 1.350 8.540 1.00 1.06 O ATOM 812 OD2 ASP A 55 12.344 -0.740 8.288 1.00 1.56 O ATOM 0 H ASP A 55 9.702 0.884 6.186 1.00 0.19 H new ATOM 0 HA ASP A 55 11.505 2.122 6.170 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.998 -0.502 5.886 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.797 1.041 6.110 1.00 0.36 H new ATOM 817 N VAL A 56 11.132 1.386 3.317 1.00 0.22 N ATOM 818 CA VAL A 56 11.368 1.620 1.915 1.00 0.29 C ATOM 819 C VAL A 56 11.083 3.065 1.577 1.00 0.25 C ATOM 820 O VAL A 56 11.889 3.734 0.928 1.00 0.34 O ATOM 821 CB VAL A 56 10.500 0.663 1.029 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.042 0.715 1.412 1.00 0.93 C ATOM 823 CG2 VAL A 56 10.643 0.996 -0.433 1.00 1.16 C ATOM 0 H VAL A 56 10.178 1.106 3.544 1.00 0.22 H new ATOM 0 HA VAL A 56 12.416 1.408 1.702 1.00 0.29 H new ATOM 0 HB VAL A 56 10.870 -0.347 1.205 1.00 0.42 H new ATOM 0 HG11 VAL A 56 8.474 0.038 0.774 1.00 0.93 H new ATOM 0 HG12 VAL A 56 8.928 0.414 2.453 1.00 0.93 H new ATOM 0 HG13 VAL A 56 8.669 1.731 1.285 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.029 0.315 -1.023 1.00 1.16 H new ATOM 0 HG22 VAL A 56 10.317 2.021 -0.606 1.00 1.16 H new ATOM 0 HG23 VAL A 56 11.687 0.893 -0.729 1.00 1.16 H new ATOM 833 N LYS A 57 9.960 3.530 2.083 1.00 0.20 N ATOM 834 CA LYS A 57 9.425 4.843 1.802 1.00 0.23 C ATOM 835 C LYS A 57 8.826 5.022 0.434 1.00 0.22 C ATOM 836 O LYS A 57 9.508 5.009 -0.604 1.00 0.31 O ATOM 837 CB LYS A 57 10.313 6.002 2.215 1.00 0.33 C ATOM 838 CG LYS A 57 10.082 6.349 3.638 1.00 0.72 C ATOM 839 CD LYS A 57 10.811 7.596 4.070 1.00 1.20 C ATOM 840 CE LYS A 57 10.189 8.118 5.344 1.00 1.08 C ATOM 841 NZ LYS A 57 8.840 8.679 5.095 1.00 1.48 N ATOM 0 H LYS A 57 9.378 2.987 2.720 1.00 0.20 H new ATOM 0 HA LYS A 57 8.572 4.882 2.480 1.00 0.23 H new ATOM 0 HB2 LYS A 57 11.360 5.738 2.064 1.00 0.33 H new ATOM 0 HB3 LYS A 57 10.108 6.868 1.585 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.013 6.485 3.804 1.00 0.72 H new ATOM 0 HG3 LYS A 57 10.398 5.515 4.265 1.00 0.72 H new ATOM 0 HD2 LYS A 57 11.867 7.378 4.229 1.00 1.20 H new ATOM 0 HD3 LYS A 57 10.757 8.353 3.288 1.00 1.20 H new ATOM 0 HE2 LYS A 57 10.121 7.312 6.074 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.830 8.886 5.776 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 8.882 9.717 5.138 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 8.510 8.385 4.154 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 8.180 8.329 5.818 1.00 1.48 H new ATOM 855 N ILE A 58 7.533 5.146 0.454 1.00 0.18 N ATOM 856 CA ILE A 58 6.751 5.452 -0.694 1.00 0.20 C ATOM 857 C ILE A 58 5.910 6.561 -0.238 1.00 0.22 C ATOM 858 O ILE A 58 5.016 6.320 0.543 1.00 0.34 O ATOM 859 CB ILE A 58 5.715 4.363 -1.131 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.205 2.927 -0.948 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.233 4.622 -2.552 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.121 2.438 0.493 1.00 0.52 C ATOM 0 H ILE A 58 6.979 5.032 1.303 1.00 0.18 H new ATOM 0 HA ILE A 58 7.434 5.605 -1.529 1.00 0.20 H new ATOM 0 HB ILE A 58 4.868 4.457 -0.451 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.615 2.266 -1.583 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.238 2.857 -1.288 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.514 3.855 -2.838 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.758 5.602 -2.602 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.082 4.595 -3.235 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.484 1.412 0.551 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.733 3.076 1.130 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.085 2.476 0.830 1.00 0.52 H new ATOM 874 N PRO A 59 6.193 7.781 -0.611 1.00 0.23 N ATOM 875 CA PRO A 59 5.320 8.873 -0.262 1.00 0.25 C ATOM 876 C PRO A 59 3.979 8.636 -0.933 1.00 0.19 C ATOM 877 O PRO A 59 3.934 7.995 -1.997 1.00 0.19 O ATOM 878 CB PRO A 59 5.999 10.102 -0.884 1.00 0.34 C ATOM 879 CG PRO A 59 7.401 9.684 -1.164 1.00 0.41 C ATOM 880 CD PRO A 59 7.367 8.203 -1.384 1.00 0.34 C ATOM 0 HA PRO A 59 5.158 8.985 0.810 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.491 10.410 -1.798 1.00 0.34 H new ATOM 0 HB3 PRO A 59 5.972 10.952 -0.202 1.00 0.34 H new ATOM 0 HG2 PRO A 59 7.791 10.198 -2.043 1.00 0.41 H new ATOM 0 HG3 PRO A 59 8.055 9.937 -0.330 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.265 7.954 -2.440 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.278 7.721 -1.029 1.00 0.34 H new ATOM 888 N ASP A 60 2.893 9.124 -0.354 1.00 0.21 N ATOM 889 CA ASP A 60 1.561 8.997 -0.981 1.00 0.26 C ATOM 890 C ASP A 60 1.574 9.603 -2.397 1.00 0.25 C ATOM 891 O ASP A 60 0.807 9.227 -3.252 1.00 0.35 O ATOM 892 CB ASP A 60 0.456 9.631 -0.112 1.00 0.36 C ATOM 893 CG ASP A 60 0.669 11.102 0.126 1.00 0.65 C ATOM 894 OD1 ASP A 60 1.580 11.475 0.879 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.104 11.915 -0.410 1.00 0.95 O ATOM 0 H ASP A 60 2.894 9.610 0.543 1.00 0.21 H new ATOM 0 HA ASP A 60 1.330 7.935 -1.063 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.509 9.483 -0.596 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.415 9.115 0.847 1.00 0.36 H new ATOM 900 N ASP A 61 2.519 10.482 -2.632 1.00 0.22 N ATOM 901 CA ASP A 61 2.748 11.085 -3.940 1.00 0.26 C ATOM 902 C ASP A 61 3.334 10.071 -4.944 1.00 0.27 C ATOM 903 O ASP A 61 3.120 10.171 -6.122 1.00 0.33 O ATOM 904 CB ASP A 61 3.678 12.277 -3.789 1.00 0.36 C ATOM 905 CG ASP A 61 4.052 12.909 -5.100 1.00 0.75 C ATOM 906 OD1 ASP A 61 3.170 13.520 -5.750 1.00 0.81 O ATOM 907 OD2 ASP A 61 5.208 12.786 -5.515 1.00 1.16 O ATOM 0 H ASP A 61 3.165 10.809 -1.914 1.00 0.22 H new ATOM 0 HA ASP A 61 1.788 11.414 -4.337 1.00 0.26 H new ATOM 0 HB2 ASP A 61 3.199 13.025 -3.157 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.585 11.959 -3.275 1.00 0.36 H new ATOM 912 N ASP A 62 4.048 9.092 -4.456 1.00 0.25 N ATOM 913 CA ASP A 62 4.629 8.046 -5.348 1.00 0.28 C ATOM 914 C ASP A 62 3.585 6.980 -5.506 1.00 0.26 C ATOM 915 O ASP A 62 3.404 6.384 -6.577 1.00 0.36 O ATOM 916 CB ASP A 62 5.914 7.427 -4.786 1.00 0.33 C ATOM 917 CG ASP A 62 6.620 6.505 -5.795 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.192 5.360 -6.004 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.630 6.942 -6.397 1.00 1.58 O ATOM 0 H ASP A 62 4.256 8.971 -3.465 1.00 0.25 H new ATOM 0 HA ASP A 62 4.902 8.504 -6.299 1.00 0.28 H new ATOM 0 HB2 ASP A 62 6.596 8.224 -4.489 1.00 0.33 H new ATOM 0 HB3 ASP A 62 5.676 6.859 -3.886 1.00 0.33 H new ATOM 924 N VAL A 63 2.848 6.816 -4.414 1.00 0.21 N ATOM 925 CA VAL A 63 1.689 5.946 -4.274 1.00 0.25 C ATOM 926 C VAL A 63 0.677 6.142 -5.404 1.00 0.24 C ATOM 927 O VAL A 63 -0.075 5.236 -5.737 1.00 0.26 O ATOM 928 CB VAL A 63 1.050 6.158 -2.858 1.00 0.40 C ATOM 929 CG1 VAL A 63 -0.391 5.705 -2.747 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.881 5.433 -1.830 1.00 0.73 C ATOM 0 H VAL A 63 3.057 7.318 -3.551 1.00 0.21 H new ATOM 0 HA VAL A 63 2.018 4.910 -4.356 1.00 0.25 H new ATOM 0 HB VAL A 63 1.041 7.234 -2.684 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.753 5.888 -1.735 1.00 0.51 H new ATOM 0 HG12 VAL A 63 -1.003 6.261 -3.458 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.456 4.640 -2.968 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.443 5.575 -0.842 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.905 4.369 -2.066 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.896 5.829 -1.838 1.00 0.73 H new ATOM 940 N LYS A 64 0.717 7.310 -6.040 1.00 0.29 N ATOM 941 CA LYS A 64 -0.188 7.602 -7.129 1.00 0.37 C ATOM 942 C LYS A 64 0.046 6.665 -8.310 1.00 0.34 C ATOM 943 O LYS A 64 -0.864 6.371 -9.075 1.00 0.42 O ATOM 944 CB LYS A 64 -0.094 9.058 -7.607 1.00 0.51 C ATOM 945 CG LYS A 64 1.211 9.407 -8.288 1.00 0.58 C ATOM 946 CD LYS A 64 1.211 10.820 -8.836 1.00 0.72 C ATOM 947 CE LYS A 64 1.101 11.878 -7.745 1.00 0.61 C ATOM 948 NZ LYS A 64 1.157 13.243 -8.307 1.00 0.87 N ATOM 0 H LYS A 64 1.367 8.063 -5.815 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.191 7.444 -6.733 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -0.914 9.255 -8.297 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.232 9.719 -6.751 1.00 0.51 H new ATOM 0 HG2 LYS A 64 2.031 9.294 -7.578 1.00 0.58 H new ATOM 0 HG3 LYS A 64 1.394 8.704 -9.101 1.00 0.58 H new ATOM 0 HD2 LYS A 64 2.127 10.984 -9.404 1.00 0.72 H new ATOM 0 HD3 LYS A 64 0.380 10.935 -9.532 1.00 0.72 H new ATOM 0 HE2 LYS A 64 0.166 11.745 -7.201 1.00 0.61 H new ATOM 0 HE3 LYS A 64 1.909 11.746 -7.026 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 1.079 13.939 -7.538 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 2.060 13.377 -8.805 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 0.371 13.376 -8.975 1.00 0.87 H new ATOM 962 N ASN A 65 1.264 6.182 -8.422 1.00 0.30 N ATOM 963 CA ASN A 65 1.636 5.326 -9.523 1.00 0.36 C ATOM 964 C ASN A 65 1.216 3.952 -9.172 1.00 0.34 C ATOM 965 O ASN A 65 0.774 3.183 -10.014 1.00 0.56 O ATOM 966 CB ASN A 65 3.159 5.328 -9.766 1.00 0.49 C ATOM 967 CG ASN A 65 3.727 6.690 -10.105 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.767 7.092 -11.267 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.205 7.397 -9.110 1.00 0.67 N ATOM 0 H ASN A 65 2.016 6.370 -7.759 1.00 0.30 H new ATOM 0 HA ASN A 65 1.155 5.687 -10.432 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.659 4.949 -8.875 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.388 4.638 -10.578 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.626 8.309 -9.288 1.00 0.67 H new ATOM 0 HD22 ASN A 65 4.156 7.035 -8.158 1.00 0.67 H new ATOM 976 N LEU A 66 1.202 3.717 -7.885 1.00 0.22 N ATOM 977 CA LEU A 66 0.998 2.413 -7.316 1.00 0.23 C ATOM 978 C LEU A 66 -0.450 2.168 -7.044 1.00 0.37 C ATOM 979 O LEU A 66 -0.791 1.593 -6.054 1.00 0.89 O ATOM 980 CB LEU A 66 1.751 2.306 -6.025 1.00 0.25 C ATOM 981 CG LEU A 66 3.209 2.745 -6.064 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.820 2.652 -4.710 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.023 1.959 -7.058 1.00 0.31 C ATOM 0 H LEU A 66 1.336 4.448 -7.187 1.00 0.22 H new ATOM 0 HA LEU A 66 1.356 1.672 -8.031 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.233 2.903 -5.274 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.713 1.269 -5.690 1.00 0.25 H new ATOM 0 HG LEU A 66 3.216 3.784 -6.392 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.862 2.970 -4.758 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.276 3.297 -4.020 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.771 1.621 -4.359 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.054 2.313 -7.045 1.00 0.31 H new ATOM 0 HD22 LEU A 66 3.999 0.902 -6.793 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.606 2.093 -8.056 1.00 0.31 H new ATOM 995 N LYS A 67 -1.266 2.615 -7.957 1.00 0.26 N ATOM 996 CA LYS A 67 -2.731 2.423 -8.017 1.00 0.30 C ATOM 997 C LYS A 67 -3.245 0.974 -7.690 1.00 0.36 C ATOM 998 O LYS A 67 -4.466 0.756 -7.610 1.00 0.72 O ATOM 999 CB LYS A 67 -3.170 2.812 -9.417 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.462 1.985 -10.495 1.00 1.06 C ATOM 1001 CD LYS A 67 -2.817 2.428 -11.894 1.00 1.55 C ATOM 1002 CE LYS A 67 -2.243 3.804 -12.213 1.00 1.97 C ATOM 1003 NZ LYS A 67 -0.756 3.818 -12.235 1.00 2.81 N ATOM 0 H LYS A 67 -0.924 3.165 -8.745 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.166 3.045 -7.235 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.248 2.679 -9.508 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -2.965 3.870 -9.580 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.384 2.062 -10.356 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.725 0.934 -10.373 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -2.439 1.701 -12.613 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -3.901 2.452 -12.004 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -2.619 4.134 -13.181 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -2.597 4.521 -11.472 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -0.424 4.704 -12.666 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -0.394 3.749 -11.263 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -0.409 3.011 -12.792 1.00 2.81 H new ATOM 1017 N THR A 68 -2.364 0.009 -7.552 1.00 0.21 N ATOM 1018 CA THR A 68 -2.756 -1.293 -7.128 1.00 0.19 C ATOM 1019 C THR A 68 -1.884 -1.758 -6.004 1.00 0.18 C ATOM 1020 O THR A 68 -0.815 -1.183 -5.748 1.00 0.25 O ATOM 1021 CB THR A 68 -2.708 -2.363 -8.228 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.394 -2.456 -8.780 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.690 -2.096 -9.315 1.00 0.22 C ATOM 0 H THR A 68 -1.366 0.115 -7.732 1.00 0.21 H new ATOM 0 HA THR A 68 -3.796 -1.184 -6.820 1.00 0.19 H new ATOM 0 HB THR A 68 -2.976 -3.311 -7.761 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.408 -2.151 -9.711 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.619 -2.879 -10.070 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.698 -2.082 -8.900 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.473 -1.131 -9.772 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.283 -2.847 -5.377 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.474 -3.425 -4.335 1.00 0.14 C ATOM 1033 C VAL A 69 -0.147 -3.891 -4.924 1.00 0.16 C ATOM 1034 O VAL A 69 0.914 -3.664 -4.360 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.146 -4.640 -3.706 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.319 -5.106 -2.551 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.568 -4.347 -3.274 1.00 0.15 C ATOM 0 H VAL A 69 -3.154 -3.341 -5.571 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.329 -2.659 -3.573 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.210 -5.429 -4.456 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.791 -5.975 -2.093 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.323 -5.376 -2.902 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.239 -4.306 -1.814 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.006 -5.242 -2.832 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.566 -3.542 -2.539 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.157 -4.045 -4.140 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.234 -4.503 -6.076 1.00 0.17 N ATOM 1048 CA GLY A 70 0.909 -5.092 -6.728 1.00 0.20 C ATOM 1049 C GLY A 70 1.828 -4.071 -7.284 1.00 0.16 C ATOM 1050 O GLY A 70 3.029 -4.301 -7.372 1.00 0.17 O ATOM 0 H GLY A 70 -1.107 -4.608 -6.593 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.450 -5.715 -6.015 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.569 -5.747 -7.530 1.00 0.20 H new ATOM 1054 N ASP A 71 1.279 -2.936 -7.637 1.00 0.15 N ATOM 1055 CA ASP A 71 2.066 -1.853 -8.163 1.00 0.16 C ATOM 1056 C ASP A 71 2.925 -1.336 -7.034 1.00 0.14 C ATOM 1057 O ASP A 71 4.150 -1.203 -7.164 1.00 0.15 O ATOM 1058 CB ASP A 71 1.162 -0.741 -8.619 1.00 0.21 C ATOM 1059 CG ASP A 71 1.739 0.080 -9.752 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.799 0.719 -9.538 1.00 0.46 O ATOM 1061 OD2 ASP A 71 1.154 0.150 -10.829 1.00 0.62 O ATOM 0 H ASP A 71 0.281 -2.739 -7.568 1.00 0.15 H new ATOM 0 HA ASP A 71 2.668 -2.195 -9.005 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.209 -1.165 -8.937 1.00 0.21 H new ATOM 0 HB3 ASP A 71 0.953 -0.084 -7.775 1.00 0.21 H new ATOM 1066 N ALA A 72 2.268 -1.107 -5.894 1.00 0.15 N ATOM 1067 CA ALA A 72 2.925 -0.647 -4.685 1.00 0.16 C ATOM 1068 C ALA A 72 3.953 -1.649 -4.250 1.00 0.15 C ATOM 1069 O ALA A 72 5.109 -1.307 -4.080 1.00 0.17 O ATOM 1070 CB ALA A 72 1.895 -0.429 -3.606 1.00 0.21 C ATOM 0 H ALA A 72 1.262 -1.238 -5.791 1.00 0.15 H new ATOM 0 HA ALA A 72 3.432 0.298 -4.879 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.388 -0.083 -2.697 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.175 0.320 -3.936 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.376 -1.366 -3.404 1.00 0.21 H new ATOM 1076 N THR A 73 3.538 -2.901 -4.157 1.00 0.14 N ATOM 1077 CA THR A 73 4.399 -4.008 -3.762 1.00 0.16 C ATOM 1078 C THR A 73 5.646 -4.103 -4.664 1.00 0.18 C ATOM 1079 O THR A 73 6.733 -4.400 -4.191 1.00 0.28 O ATOM 1080 CB THR A 73 3.602 -5.346 -3.804 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.469 -5.250 -2.931 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.450 -6.528 -3.367 1.00 0.19 C ATOM 0 H THR A 73 2.578 -3.184 -4.357 1.00 0.14 H new ATOM 0 HA THR A 73 4.738 -3.823 -2.743 1.00 0.16 H new ATOM 0 HB THR A 73 3.290 -5.511 -4.835 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.741 -4.782 -3.390 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.854 -7.440 -3.412 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.310 -6.624 -4.030 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.795 -6.370 -2.345 1.00 0.19 H new ATOM 1090 N LYS A 74 5.480 -3.771 -5.937 1.00 0.15 N ATOM 1091 CA LYS A 74 6.550 -3.853 -6.916 1.00 0.18 C ATOM 1092 C LYS A 74 7.655 -2.879 -6.523 1.00 0.18 C ATOM 1093 O LYS A 74 8.837 -3.250 -6.426 1.00 0.26 O ATOM 1094 CB LYS A 74 6.016 -3.462 -8.294 1.00 0.23 C ATOM 1095 CG LYS A 74 6.806 -4.025 -9.450 1.00 0.39 C ATOM 1096 CD LYS A 74 6.505 -5.500 -9.637 1.00 1.21 C ATOM 1097 CE LYS A 74 5.044 -5.709 -10.039 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.723 -7.129 -10.272 1.00 2.01 N ATOM 0 H LYS A 74 4.595 -3.436 -6.319 1.00 0.15 H new ATOM 0 HA LYS A 74 6.937 -4.872 -6.948 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.982 -3.797 -8.378 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.006 -2.375 -8.372 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.563 -3.481 -10.362 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.872 -3.886 -9.270 1.00 0.39 H new ATOM 0 HD2 LYS A 74 7.161 -5.915 -10.402 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.713 -6.038 -8.712 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.395 -5.316 -9.256 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.834 -5.139 -10.944 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.723 -7.219 -10.542 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 5.322 -7.499 -11.037 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.897 -7.672 -9.402 1.00 2.01 H new ATOM 1112 N TYR A 75 7.238 -1.650 -6.254 1.00 0.15 N ATOM 1113 CA TYR A 75 8.111 -0.584 -5.862 1.00 0.16 C ATOM 1114 C TYR A 75 8.687 -0.864 -4.484 1.00 0.16 C ATOM 1115 O TYR A 75 9.898 -0.808 -4.281 1.00 0.18 O ATOM 1116 CB TYR A 75 7.305 0.724 -5.859 1.00 0.22 C ATOM 1117 CG TYR A 75 8.026 1.919 -5.283 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.902 2.676 -6.038 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.815 2.284 -3.977 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.548 3.770 -5.487 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.450 3.362 -3.423 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.314 4.104 -4.169 1.00 0.44 C ATOM 1123 OH TYR A 75 9.943 5.196 -3.596 1.00 0.50 O ATOM 0 H TYR A 75 6.258 -1.373 -6.307 1.00 0.15 H new ATOM 0 HA TYR A 75 8.943 -0.499 -6.562 1.00 0.16 H new ATOM 0 HB2 TYR A 75 7.012 0.955 -6.883 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.387 0.566 -5.293 1.00 0.22 H new ATOM 0 HD1 TYR A 75 9.085 2.411 -7.069 1.00 0.49 H new ATOM 0 HD2 TYR A 75 7.131 1.707 -3.372 1.00 0.32 H new ATOM 0 HE1 TYR A 75 10.230 4.357 -6.084 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.265 3.625 -2.392 1.00 0.37 H new ATOM 0 HH TYR A 75 9.829 5.166 -2.623 1.00 0.50 H new ATOM 1133 N ILE A 76 7.804 -1.181 -3.562 1.00 0.16 N ATOM 1134 CA ILE A 76 8.138 -1.433 -2.179 1.00 0.18 C ATOM 1135 C ILE A 76 9.171 -2.553 -2.041 1.00 0.21 C ATOM 1136 O ILE A 76 10.148 -2.393 -1.335 1.00 0.32 O ATOM 1137 CB ILE A 76 6.851 -1.752 -1.345 1.00 0.18 C ATOM 1138 CG1 ILE A 76 5.926 -0.532 -1.316 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.184 -2.202 0.072 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.632 -0.735 -0.549 1.00 0.21 C ATOM 0 H ILE A 76 6.808 -1.273 -3.760 1.00 0.16 H new ATOM 0 HA ILE A 76 8.589 -0.524 -1.780 1.00 0.18 H new ATOM 0 HB ILE A 76 6.339 -2.580 -1.834 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.466 0.306 -0.875 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.685 -0.252 -2.341 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.262 -2.412 0.613 1.00 0.28 H new ATOM 0 HG22 ILE A 76 7.795 -3.104 0.033 1.00 0.28 H new ATOM 0 HG23 ILE A 76 7.734 -1.413 0.585 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.042 0.181 -0.583 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.065 -1.549 -1.001 1.00 0.21 H new ATOM 0 HD13 ILE A 76 4.859 -0.983 0.488 1.00 0.21 H new ATOM 1152 N LEU A 77 8.967 -3.658 -2.735 1.00 0.19 N ATOM 1153 CA LEU A 77 9.853 -4.811 -2.612 1.00 0.23 C ATOM 1154 C LEU A 77 11.205 -4.493 -3.249 1.00 0.29 C ATOM 1155 O LEU A 77 12.252 -4.768 -2.680 1.00 0.34 O ATOM 1156 CB LEU A 77 9.216 -6.045 -3.288 1.00 0.23 C ATOM 1157 CG LEU A 77 9.665 -7.439 -2.790 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.779 -8.505 -3.387 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.115 -7.742 -3.131 1.00 0.87 C ATOM 0 H LEU A 77 8.196 -3.786 -3.391 1.00 0.19 H new ATOM 0 HA LEU A 77 10.005 -5.035 -1.556 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.135 -5.976 -3.166 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.421 -5.987 -4.357 1.00 0.23 H new ATOM 0 HG LEU A 77 9.577 -7.434 -1.704 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.100 -9.485 -3.033 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.746 -8.330 -3.086 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.851 -8.471 -4.474 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.377 -8.732 -2.758 1.00 0.87 H new ATOM 0 HD22 LEU A 77 11.248 -7.714 -4.213 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.761 -6.997 -2.667 1.00 0.87 H new ATOM 1171 N ASP A 78 11.166 -3.875 -4.409 1.00 0.33 N ATOM 1172 CA ASP A 78 12.384 -3.546 -5.161 1.00 0.41 C ATOM 1173 C ASP A 78 13.259 -2.553 -4.416 1.00 0.45 C ATOM 1174 O ASP A 78 14.478 -2.626 -4.437 1.00 0.53 O ATOM 1175 CB ASP A 78 12.014 -2.964 -6.518 1.00 0.43 C ATOM 1176 CG ASP A 78 13.214 -2.575 -7.335 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.853 -3.463 -7.925 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.527 -1.377 -7.420 1.00 0.54 O ATOM 0 H ASP A 78 10.302 -3.583 -4.865 1.00 0.33 H new ATOM 0 HA ASP A 78 12.948 -4.470 -5.287 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.425 -3.694 -7.072 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.381 -2.089 -6.372 1.00 0.43 H new ATOM 1183 N HIS A 79 12.617 -1.657 -3.740 1.00 0.41 N ATOM 1184 CA HIS A 79 13.275 -0.579 -3.036 1.00 0.47 C ATOM 1185 C HIS A 79 13.513 -0.909 -1.562 1.00 0.52 C ATOM 1186 O HIS A 79 13.913 -0.032 -0.792 1.00 0.74 O ATOM 1187 CB HIS A 79 12.486 0.729 -3.189 1.00 0.47 C ATOM 1188 CG HIS A 79 12.573 1.377 -4.543 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.014 2.661 -4.723 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.231 0.931 -5.771 1.00 0.53 C ATOM 1191 CE1 HIS A 79 12.945 2.981 -5.993 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.470 1.947 -6.654 1.00 0.67 N ATOM 0 H HIS A 79 11.601 -1.644 -3.653 1.00 0.41 H new ATOM 0 HA HIS A 79 14.256 -0.447 -3.491 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.438 0.530 -2.966 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.842 1.438 -2.441 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.841 -0.047 -6.011 1.00 0.53 H new ATOM 0 HE1 HIS A 79 13.229 3.930 -6.423 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.307 1.910 -7.660 1.00 0.67 H new ATOM 1201 N GLN A 80 13.212 -2.157 -1.174 1.00 0.47 N ATOM 1202 CA GLN A 80 13.364 -2.625 0.214 1.00 0.52 C ATOM 1203 C GLN A 80 14.698 -2.305 0.838 1.00 0.62 C ATOM 1204 O GLN A 80 15.765 -2.462 0.223 1.00 0.89 O ATOM 1205 CB GLN A 80 13.126 -4.125 0.357 1.00 0.64 C ATOM 1206 CG GLN A 80 11.679 -4.536 0.400 1.00 0.53 C ATOM 1207 CD GLN A 80 10.936 -3.889 1.540 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.502 -3.574 2.573 1.00 1.07 O ATOM 1209 NE2 GLN A 80 9.680 -3.697 1.369 1.00 0.53 N ATOM 0 H GLN A 80 12.857 -2.870 -1.811 1.00 0.47 H new ATOM 0 HA GLN A 80 12.595 -2.068 0.748 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.609 -4.636 -0.476 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.614 -4.470 1.269 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.199 -4.269 -0.542 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.614 -5.620 0.495 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.237 -3.972 0.492 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.124 -3.269 2.109 1.00 0.53 H new ATOM 1218 N ALA A 81 14.623 -1.869 2.054 1.00 0.73 N ATOM 1219 CA ALA A 81 15.765 -1.595 2.844 1.00 0.89 C ATOM 1220 C ALA A 81 15.956 -2.752 3.791 1.00 1.93 C ATOM 1221 O ALA A 81 16.835 -3.593 3.537 1.00 2.48 O ATOM 1222 CB ALA A 81 15.584 -0.306 3.607 1.00 1.57 C ATOM 1223 OXT ALA A 81 15.170 -2.872 4.761 1.00 2.75 O ATOM 0 H ALA A 81 13.739 -1.691 2.532 1.00 0.73 H new ATOM 0 HA ALA A 81 16.645 -1.478 2.211 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.472 -0.112 4.209 1.00 1.57 H new ATOM 0 HB2 ALA A 81 15.435 0.514 2.905 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.715 -0.388 4.259 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.180 9.847 -2.850 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.346 10.769 -2.937 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.719 9.198 -4.102 1.00 1.10 O HETATM 1233 O27 SXH A 101 -6.972 10.661 -2.224 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.709 9.932 -1.966 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.605 10.856 -1.420 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.394 11.983 -2.407 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.071 11.436 -0.090 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.250 10.030 -1.159 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.460 9.067 -0.148 1.00 1.96 O HETATM 1240 C34 SXH A 101 -2.852 9.227 -2.357 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.005 7.996 -2.321 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.341 9.857 -3.367 1.00 0.83 N HETATM 1243 C37 SXH A 101 -1.900 9.225 -4.597 1.00 1.02 C HETATM 1244 C38 SXH A 101 -2.932 9.350 -5.727 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.051 8.303 -5.727 1.00 0.88 C HETATM 1246 O40 SXH A 101 -4.974 8.349 -6.555 1.00 1.41 O HETATM 1247 N41 SXH A 101 -3.933 7.362 -4.816 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.830 6.261 -4.622 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.026 5.031 -4.299 1.00 0.65 C HETATM 1250 S1 SXH A 101 -5.027 3.644 -4.205 1.00 1.15 S HETATM 1251 C1 SXH A 101 -3.798 2.389 -4.325 1.00 0.81 C HETATM 1252 O1 SXH A 101 -4.047 1.273 -4.766 1.00 1.38 O HETATM 1253 C2 SXH A 101 -2.390 2.746 -3.821 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.805 1.720 -2.880 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.469 2.184 -2.332 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.031 1.273 -1.225 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.332 1.816 -0.674 1.00 0.67 C HETATM 0 HO33 SXH A 101 -4.325 8.629 -0.288 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.130 7.421 -4.190 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.241 10.869 -3.293 1.00 0.83 H new HETATM 0 H43A SXH A 101 -3.263 4.881 -5.063 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.526 6.480 -3.813 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.386 10.339 -5.671 1.00 1.13 H new HETATM 0 H37A SXH A 101 -0.960 9.676 -4.916 1.00 1.02 H new HETATM 0 H31B SXH A 101 -5.989 12.004 -0.242 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.259 10.626 0.614 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.093 11.571 -3.370 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.323 12.542 -2.525 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.894 9.129 -1.252 1.00 0.52 H new HETATM 0 H6B SXH A 101 2.074 1.860 -1.471 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.168 2.817 -0.275 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.691 1.162 0.121 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.713 1.206 -0.431 1.00 0.60 H new HETATM 0 H5 SXH A 101 0.179 0.264 -1.609 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.264 2.214 -3.138 1.00 0.62 H new HETATM 0 H43 SXH A 101 -3.505 5.172 -3.352 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.426 6.097 -5.520 1.00 0.93 H new HETATM 0 H4 SXH A 101 -0.565 3.201 -1.951 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.497 1.540 -2.057 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.407 9.293 -6.681 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.699 8.170 -4.408 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.491 10.768 -0.900 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.299 12.094 0.311 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.615 12.649 -2.037 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.678 0.772 -3.403 1.00 0.46 H new HETATM 0 H2A SXH A 101 -1.725 2.862 -4.677 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.366 9.465 -2.889 1.00 0.52 H new HETATM 0 H2 SXH A 101 -2.428 3.711 -3.315 1.00 0.61 H new