USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=15 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 64 LYS NZ :NH3+ -178:sc= 1.24 (180deg=1.11) USER MOD Set 1.2: A 101 SHW O33 : rot 145:sc= 0.916 USER MOD Set 2.1: A 33 THR OG1 : rot 141:sc= 0.973 USER MOD Set 2.2: A 43 MET CE :methyl -158:sc= -7.12! (180deg=-8.86!) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.182 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0484 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.0883 X(o=0.088,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 2.28 (180deg=2.26) USER MOD Single : A 31 SER OG : rot 180:sc= -0.423 USER MOD Single : A 42 SER OG : rot 98:sc= -2.5! USER MOD Single : A 57 LYS NZ :NH3+ 146:sc= 1.26 (180deg=1.14) USER MOD Single : A 65 ASN : amide:sc= -0.0531 K(o=-0.053,f=0.75) USER MOD Single : A 67 LYS NZ :NH3+ 153:sc= 1.04 (180deg=-0.563) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 88:sc= 0.822 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot -162:sc= 0.997 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 80 GLN : amide:sc= -1.25 K(o=-1.3,f=-3!) USER MOD Single : A 101 SHW O3 : rot 21:sc= 0.293 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.874 -1.699 0.133 1.00 2.05 N ATOM 2 CA ALA A 1 -15.707 -2.386 0.666 1.00 1.60 C ATOM 3 C ALA A 1 -15.358 -3.546 -0.240 1.00 1.37 C ATOM 4 O ALA A 1 -16.085 -3.825 -1.187 1.00 1.60 O ATOM 5 CB ALA A 1 -15.984 -2.879 2.076 1.00 1.97 C ATOM 0 H1 ALA A 1 -16.591 -0.767 -0.232 1.00 2.05 H new ATOM 0 H2 ALA A 1 -17.287 -2.263 -0.638 1.00 2.05 H new ATOM 0 H3 ALA A 1 -17.579 -1.576 0.888 1.00 2.05 H new ATOM 0 HA ALA A 1 -14.866 -1.694 0.707 1.00 1.60 H new ATOM 0 HB1 ALA A 1 -15.103 -3.391 2.462 1.00 1.97 H new ATOM 0 HB2 ALA A 1 -16.221 -2.031 2.718 1.00 1.97 H new ATOM 0 HB3 ALA A 1 -16.827 -3.570 2.061 1.00 1.97 H new ATOM 13 N ALA A 2 -14.242 -4.188 0.026 1.00 1.02 N ATOM 14 CA ALA A 2 -13.813 -5.342 -0.735 1.00 0.88 C ATOM 15 C ALA A 2 -13.333 -6.399 0.233 1.00 0.73 C ATOM 16 O ALA A 2 -13.540 -6.264 1.437 1.00 0.88 O ATOM 17 CB ALA A 2 -12.705 -4.965 -1.708 1.00 0.88 C ATOM 0 H ALA A 2 -13.605 -3.925 0.778 1.00 1.02 H new ATOM 0 HA ALA A 2 -14.647 -5.727 -1.322 1.00 0.88 H new ATOM 0 HB1 ALA A 2 -12.398 -5.847 -2.269 1.00 0.88 H new ATOM 0 HB2 ALA A 2 -13.070 -4.205 -2.398 1.00 0.88 H new ATOM 0 HB3 ALA A 2 -11.852 -4.573 -1.154 1.00 0.88 H new ATOM 23 N THR A 3 -12.741 -7.433 -0.267 1.00 0.54 N ATOM 24 CA THR A 3 -12.195 -8.465 0.552 1.00 0.48 C ATOM 25 C THR A 3 -10.742 -8.106 0.867 1.00 0.39 C ATOM 26 O THR A 3 -9.955 -7.855 -0.049 1.00 0.37 O ATOM 27 CB THR A 3 -12.303 -9.817 -0.195 1.00 0.54 C ATOM 28 OG1 THR A 3 -11.824 -9.680 -1.547 1.00 1.05 O ATOM 29 CG2 THR A 3 -13.747 -10.298 -0.223 1.00 0.94 C ATOM 0 H THR A 3 -12.621 -7.587 -1.268 1.00 0.54 H new ATOM 0 HA THR A 3 -12.743 -8.559 1.489 1.00 0.48 H new ATOM 0 HB THR A 3 -11.692 -10.547 0.336 1.00 0.54 H new ATOM 0 HG1 THR A 3 -11.896 -10.542 -2.008 1.00 1.05 H new ATOM 0 HG21 THR A 3 -13.803 -11.249 -0.752 1.00 0.94 H new ATOM 0 HG22 THR A 3 -14.107 -10.428 0.798 1.00 0.94 H new ATOM 0 HG23 THR A 3 -14.366 -9.561 -0.735 1.00 0.94 H new ATOM 37 N GLN A 4 -10.416 -8.003 2.160 1.00 0.39 N ATOM 38 CA GLN A 4 -9.076 -7.595 2.648 1.00 0.34 C ATOM 39 C GLN A 4 -7.908 -8.251 1.898 1.00 0.27 C ATOM 40 O GLN A 4 -6.905 -7.595 1.621 1.00 0.25 O ATOM 41 CB GLN A 4 -8.916 -7.857 4.144 1.00 0.47 C ATOM 42 CG GLN A 4 -9.857 -7.064 5.021 1.00 0.63 C ATOM 43 CD GLN A 4 -9.602 -7.301 6.492 1.00 0.81 C ATOM 44 OE1 GLN A 4 -10.180 -8.206 7.099 1.00 1.25 O ATOM 45 NE2 GLN A 4 -8.741 -6.500 7.069 1.00 1.20 N ATOM 0 H GLN A 4 -11.076 -8.201 2.912 1.00 0.39 H new ATOM 0 HA GLN A 4 -9.030 -6.524 2.449 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -9.071 -8.919 4.333 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.890 -7.628 4.433 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.747 -6.002 4.801 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.886 -7.334 4.784 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -8.286 -5.765 6.528 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -8.525 -6.612 8.060 1.00 1.20 H new ATOM 54 N GLU A 5 -8.054 -9.512 1.531 1.00 0.33 N ATOM 55 CA GLU A 5 -6.982 -10.228 0.839 1.00 0.37 C ATOM 56 C GLU A 5 -6.769 -9.698 -0.559 1.00 0.30 C ATOM 57 O GLU A 5 -5.646 -9.694 -1.054 1.00 0.32 O ATOM 58 CB GLU A 5 -7.207 -11.737 0.778 1.00 0.56 C ATOM 59 CG GLU A 5 -7.136 -12.450 2.106 1.00 0.85 C ATOM 60 CD GLU A 5 -7.106 -13.944 1.930 1.00 1.42 C ATOM 61 OE1 GLU A 5 -6.036 -14.482 1.565 1.00 2.30 O ATOM 62 OE2 GLU A 5 -8.134 -14.614 2.159 1.00 1.67 O ATOM 0 H GLU A 5 -8.896 -10.063 1.696 1.00 0.33 H new ATOM 0 HA GLU A 5 -6.087 -10.049 1.435 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -8.185 -11.925 0.334 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.464 -12.172 0.109 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -6.245 -12.128 2.645 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -7.996 -12.172 2.716 1.00 0.85 H new ATOM 69 N GLU A 6 -7.829 -9.220 -1.170 1.00 0.31 N ATOM 70 CA GLU A 6 -7.771 -8.698 -2.519 1.00 0.34 C ATOM 71 C GLU A 6 -7.080 -7.351 -2.480 1.00 0.25 C ATOM 72 O GLU A 6 -6.334 -6.985 -3.385 1.00 0.27 O ATOM 73 CB GLU A 6 -9.183 -8.544 -3.075 1.00 0.47 C ATOM 74 CG GLU A 6 -9.255 -8.242 -4.555 1.00 0.57 C ATOM 75 CD GLU A 6 -8.655 -9.341 -5.379 1.00 1.19 C ATOM 76 OE1 GLU A 6 -9.083 -10.511 -5.243 1.00 1.92 O ATOM 77 OE2 GLU A 6 -7.723 -9.064 -6.165 1.00 1.75 O ATOM 0 H GLU A 6 -8.756 -9.182 -0.747 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.218 -9.382 -3.163 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.737 -9.462 -2.879 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.687 -7.745 -2.531 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.295 -8.097 -4.846 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.733 -7.307 -4.761 1.00 0.57 H new ATOM 84 N ILE A 7 -7.313 -6.650 -1.399 1.00 0.21 N ATOM 85 CA ILE A 7 -6.738 -5.361 -1.161 1.00 0.19 C ATOM 86 C ILE A 7 -5.235 -5.536 -0.961 1.00 0.18 C ATOM 87 O ILE A 7 -4.435 -4.939 -1.657 1.00 0.21 O ATOM 88 CB ILE A 7 -7.349 -4.750 0.099 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.885 -4.841 0.042 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.891 -3.310 0.242 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.604 -4.177 1.194 1.00 0.29 C ATOM 0 H ILE A 7 -7.922 -6.972 -0.647 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.934 -4.702 -2.007 1.00 0.19 H new ATOM 0 HB ILE A 7 -7.012 -5.308 0.973 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.227 -4.390 -0.889 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -9.171 -5.892 0.011 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.328 -2.877 1.142 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.804 -3.280 0.316 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -7.211 -2.738 -0.629 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.680 -4.293 1.067 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.297 -4.642 2.131 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.354 -3.116 1.216 1.00 0.29 H new ATOM 103 N VAL A 8 -4.874 -6.361 -0.006 1.00 0.18 N ATOM 104 CA VAL A 8 -3.485 -6.700 0.261 1.00 0.20 C ATOM 105 C VAL A 8 -2.784 -7.222 -1.015 1.00 0.23 C ATOM 106 O VAL A 8 -1.655 -6.840 -1.303 1.00 0.26 O ATOM 107 CB VAL A 8 -3.399 -7.727 1.411 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.986 -8.274 1.570 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.847 -7.056 2.698 1.00 0.23 C ATOM 0 H VAL A 8 -5.538 -6.823 0.616 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.961 -5.796 0.571 1.00 0.20 H new ATOM 0 HB VAL A 8 -4.049 -8.570 1.178 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.964 -8.993 2.389 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.680 -8.766 0.647 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.301 -7.455 1.789 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.791 -7.770 3.519 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -3.197 -6.207 2.911 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.874 -6.708 2.589 1.00 0.23 H new ATOM 119 N ALA A 9 -3.482 -8.046 -1.793 1.00 0.24 N ATOM 120 CA ALA A 9 -2.937 -8.562 -3.061 1.00 0.28 C ATOM 121 C ALA A 9 -2.744 -7.420 -4.057 1.00 0.26 C ATOM 122 O ALA A 9 -1.799 -7.417 -4.849 1.00 0.29 O ATOM 123 CB ALA A 9 -3.844 -9.630 -3.651 1.00 0.32 C ATOM 0 H ALA A 9 -4.423 -8.374 -1.575 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.969 -9.018 -2.854 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.418 -9.993 -4.586 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.936 -10.458 -2.948 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.830 -9.205 -3.842 1.00 0.32 H new ATOM 129 N GLY A 10 -3.630 -6.442 -3.984 1.00 0.24 N ATOM 130 CA GLY A 10 -3.538 -5.272 -4.812 1.00 0.25 C ATOM 131 C GLY A 10 -2.332 -4.469 -4.436 1.00 0.25 C ATOM 132 O GLY A 10 -1.593 -4.017 -5.287 1.00 0.31 O ATOM 0 H GLY A 10 -4.428 -6.445 -3.348 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.478 -5.563 -5.861 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.437 -4.666 -4.700 1.00 0.25 H new ATOM 136 N LEU A 11 -2.124 -4.323 -3.145 1.00 0.21 N ATOM 137 CA LEU A 11 -0.956 -3.644 -2.619 1.00 0.22 C ATOM 138 C LEU A 11 0.288 -4.361 -3.089 1.00 0.23 C ATOM 139 O LEU A 11 1.209 -3.747 -3.612 1.00 0.26 O ATOM 140 CB LEU A 11 -0.973 -3.650 -1.092 1.00 0.22 C ATOM 141 CG LEU A 11 -2.131 -2.942 -0.409 1.00 0.23 C ATOM 142 CD1 LEU A 11 -2.027 -3.121 1.087 1.00 0.28 C ATOM 143 CD2 LEU A 11 -2.130 -1.470 -0.758 1.00 0.29 C ATOM 0 H LEU A 11 -2.760 -4.672 -2.428 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.963 -2.613 -2.974 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -0.967 -4.688 -0.758 1.00 0.22 H new ATOM 0 HB3 LEU A 11 -0.046 -3.197 -0.742 1.00 0.22 H new ATOM 0 HG LEU A 11 -3.067 -3.379 -0.758 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.859 -2.612 1.573 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.060 -4.183 1.330 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.087 -2.697 1.440 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.966 -0.978 -0.261 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -1.194 -1.018 -0.428 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -2.229 -1.352 -1.837 1.00 0.29 H new ATOM 155 N ALA A 12 0.269 -5.669 -2.924 1.00 0.21 N ATOM 156 CA ALA A 12 1.348 -6.555 -3.304 1.00 0.22 C ATOM 157 C ALA A 12 1.743 -6.389 -4.764 1.00 0.23 C ATOM 158 O ALA A 12 2.937 -6.320 -5.084 1.00 0.24 O ATOM 159 CB ALA A 12 0.947 -7.985 -3.030 1.00 0.24 C ATOM 0 H ALA A 12 -0.524 -6.158 -2.508 1.00 0.21 H new ATOM 0 HA ALA A 12 2.221 -6.293 -2.706 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.760 -8.652 -3.316 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.735 -8.106 -1.968 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.056 -8.230 -3.608 1.00 0.24 H new ATOM 165 N GLU A 13 0.757 -6.298 -5.651 1.00 0.24 N ATOM 166 CA GLU A 13 1.064 -6.127 -7.065 1.00 0.28 C ATOM 167 C GLU A 13 1.675 -4.769 -7.352 1.00 0.25 C ATOM 168 O GLU A 13 2.600 -4.658 -8.152 1.00 0.33 O ATOM 169 CB GLU A 13 -0.101 -6.452 -8.019 1.00 0.44 C ATOM 170 CG GLU A 13 -1.345 -5.615 -7.842 1.00 0.53 C ATOM 171 CD GLU A 13 -2.338 -5.839 -8.940 1.00 1.02 C ATOM 172 OE1 GLU A 13 -3.054 -6.853 -8.921 1.00 1.46 O ATOM 173 OE2 GLU A 13 -2.407 -5.008 -9.870 1.00 1.23 O ATOM 0 H GLU A 13 -0.237 -6.339 -5.424 1.00 0.24 H new ATOM 0 HA GLU A 13 1.817 -6.884 -7.281 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.250 -6.336 -9.044 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.370 -7.501 -7.891 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.807 -5.851 -6.883 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -1.070 -4.561 -7.812 1.00 0.53 H new ATOM 180 N ILE A 14 1.191 -3.763 -6.669 1.00 0.23 N ATOM 181 CA ILE A 14 1.719 -2.414 -6.775 1.00 0.25 C ATOM 182 C ILE A 14 3.173 -2.405 -6.299 1.00 0.22 C ATOM 183 O ILE A 14 4.061 -1.892 -6.976 1.00 0.22 O ATOM 184 CB ILE A 14 0.871 -1.475 -5.905 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.531 -1.400 -6.469 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.487 -0.087 -5.822 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.499 -0.763 -5.537 1.00 0.41 C ATOM 0 H ILE A 14 0.412 -3.851 -6.016 1.00 0.23 H new ATOM 0 HA ILE A 14 1.681 -2.075 -7.810 1.00 0.25 H new ATOM 0 HB ILE A 14 0.836 -1.876 -4.892 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.511 -0.839 -7.403 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.874 -2.406 -6.709 1.00 0.33 H new ATOM 0 HG21 ILE A 14 0.861 0.552 -5.199 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.483 -0.157 -5.385 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.558 0.340 -6.822 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.486 -0.739 -5.998 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.545 -1.337 -4.612 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -1.176 0.255 -5.317 1.00 0.41 H new ATOM 199 N VAL A 15 3.399 -2.990 -5.139 1.00 0.21 N ATOM 200 CA VAL A 15 4.730 -3.105 -4.565 1.00 0.19 C ATOM 201 C VAL A 15 5.653 -3.845 -5.523 1.00 0.18 C ATOM 202 O VAL A 15 6.728 -3.383 -5.811 1.00 0.22 O ATOM 203 CB VAL A 15 4.698 -3.835 -3.196 1.00 0.22 C ATOM 204 CG1 VAL A 15 6.099 -4.044 -2.634 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.875 -3.058 -2.209 1.00 0.29 C ATOM 0 H VAL A 15 2.664 -3.401 -4.564 1.00 0.21 H new ATOM 0 HA VAL A 15 5.109 -2.096 -4.402 1.00 0.19 H new ATOM 0 HB VAL A 15 4.247 -4.814 -3.361 1.00 0.22 H new ATOM 0 HG11 VAL A 15 6.033 -4.558 -1.675 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.684 -4.646 -3.329 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.583 -3.077 -2.495 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.862 -3.582 -1.254 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.309 -2.067 -2.073 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.856 -2.959 -2.583 1.00 0.29 H new ATOM 215 N ASN A 16 5.221 -4.965 -6.026 1.00 0.17 N ATOM 216 CA ASN A 16 6.049 -5.750 -6.943 1.00 0.19 C ATOM 217 C ASN A 16 6.335 -4.983 -8.238 1.00 0.22 C ATOM 218 O ASN A 16 7.410 -5.094 -8.817 1.00 0.27 O ATOM 219 CB ASN A 16 5.379 -7.080 -7.250 1.00 0.23 C ATOM 220 CG ASN A 16 6.276 -8.028 -8.018 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.256 -8.073 -9.255 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.086 -8.759 -7.292 1.00 0.29 N ATOM 0 H ASN A 16 4.305 -5.368 -5.828 1.00 0.17 H new ATOM 0 HA ASN A 16 7.004 -5.939 -6.453 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.075 -7.552 -6.316 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.471 -6.900 -7.826 1.00 0.23 H new ATOM 0 HD21 ASN A 16 7.737 -9.400 -7.744 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.065 -8.686 -6.275 1.00 0.29 H new ATOM 229 N GLU A 17 5.388 -4.175 -8.645 1.00 0.23 N ATOM 230 CA GLU A 17 5.488 -3.387 -9.863 1.00 0.29 C ATOM 231 C GLU A 17 6.456 -2.197 -9.667 1.00 0.30 C ATOM 232 O GLU A 17 7.305 -1.922 -10.512 1.00 0.44 O ATOM 233 CB GLU A 17 4.085 -2.860 -10.213 1.00 0.38 C ATOM 234 CG GLU A 17 3.935 -2.240 -11.586 1.00 0.63 C ATOM 235 CD GLU A 17 4.119 -3.248 -12.691 1.00 1.21 C ATOM 236 OE1 GLU A 17 3.155 -3.989 -13.006 1.00 1.48 O ATOM 237 OE2 GLU A 17 5.221 -3.327 -13.266 1.00 2.00 O ATOM 0 H GLU A 17 4.513 -4.039 -8.139 1.00 0.23 H new ATOM 0 HA GLU A 17 5.876 -4.010 -10.669 1.00 0.29 H new ATOM 0 HB2 GLU A 17 3.377 -3.684 -10.129 1.00 0.38 H new ATOM 0 HB3 GLU A 17 3.800 -2.118 -9.467 1.00 0.38 H new ATOM 0 HG2 GLU A 17 2.948 -1.786 -11.672 1.00 0.63 H new ATOM 0 HG3 GLU A 17 4.665 -1.439 -11.702 1.00 0.63 H new ATOM 244 N ILE A 18 6.325 -1.520 -8.545 1.00 0.23 N ATOM 245 CA ILE A 18 7.068 -0.287 -8.277 1.00 0.25 C ATOM 246 C ILE A 18 8.325 -0.515 -7.409 1.00 0.25 C ATOM 247 O ILE A 18 9.419 -0.062 -7.756 1.00 0.28 O ATOM 248 CB ILE A 18 6.130 0.709 -7.577 1.00 0.25 C ATOM 249 CG1 ILE A 18 4.908 0.945 -8.451 1.00 0.27 C ATOM 250 CG2 ILE A 18 6.850 2.011 -7.354 1.00 0.28 C ATOM 251 CD1 ILE A 18 3.810 1.722 -7.800 1.00 0.28 C ATOM 0 H ILE A 18 5.703 -1.802 -7.788 1.00 0.23 H new ATOM 0 HA ILE A 18 7.416 0.104 -9.233 1.00 0.25 H new ATOM 0 HB ILE A 18 5.819 0.303 -6.615 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.221 1.471 -9.353 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.513 -0.021 -8.766 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.183 2.715 -6.858 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.727 1.840 -6.729 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.163 2.423 -8.313 1.00 0.28 H new ATOM 0 HD11 ILE A 18 2.983 1.839 -8.500 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.463 1.190 -6.914 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.182 2.705 -7.510 1.00 0.28 H new ATOM 263 N ALA A 19 8.157 -1.159 -6.275 1.00 0.23 N ATOM 264 CA ALA A 19 9.265 -1.447 -5.369 1.00 0.26 C ATOM 265 C ALA A 19 10.099 -2.579 -5.946 1.00 0.26 C ATOM 266 O ALA A 19 11.316 -2.567 -5.887 1.00 0.34 O ATOM 267 CB ALA A 19 8.721 -1.881 -4.020 1.00 0.28 C ATOM 0 H ALA A 19 7.253 -1.500 -5.949 1.00 0.23 H new ATOM 0 HA ALA A 19 9.876 -0.552 -5.249 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.550 -2.095 -3.345 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.109 -1.083 -3.601 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.113 -2.777 -4.144 1.00 0.28 H new ATOM 273 N GLY A 20 9.402 -3.564 -6.503 1.00 0.23 N ATOM 274 CA GLY A 20 10.048 -4.726 -7.083 1.00 0.26 C ATOM 275 C GLY A 20 10.107 -5.866 -6.095 1.00 0.29 C ATOM 276 O GLY A 20 10.655 -6.935 -6.382 1.00 0.46 O ATOM 0 H GLY A 20 8.384 -3.576 -6.563 1.00 0.23 H new ATOM 0 HA2 GLY A 20 9.505 -5.041 -7.974 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.057 -4.464 -7.401 1.00 0.26 H new ATOM 280 N ILE A 21 9.520 -5.637 -4.945 1.00 0.27 N ATOM 281 CA ILE A 21 9.529 -6.576 -3.835 1.00 0.30 C ATOM 282 C ILE A 21 8.444 -7.647 -4.034 1.00 0.28 C ATOM 283 O ILE A 21 7.357 -7.329 -4.523 1.00 0.28 O ATOM 284 CB ILE A 21 9.296 -5.811 -2.482 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.358 -4.708 -2.282 1.00 0.37 C ATOM 286 CG2 ILE A 21 9.258 -6.750 -1.272 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.795 -5.205 -2.273 1.00 0.42 C ATOM 0 H ILE A 21 9.010 -4.776 -4.745 1.00 0.27 H new ATOM 0 HA ILE A 21 10.501 -7.069 -3.799 1.00 0.30 H new ATOM 0 HB ILE A 21 8.314 -5.344 -2.553 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.248 -3.969 -3.075 1.00 0.37 H new ATOM 0 HG13 ILE A 21 10.159 -4.197 -1.340 1.00 0.37 H new ATOM 0 HG21 ILE A 21 9.095 -6.168 -0.365 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.447 -7.468 -1.394 1.00 0.36 H new ATOM 0 HG23 ILE A 21 10.206 -7.283 -1.195 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.471 -4.362 -2.127 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.927 -5.921 -1.462 1.00 0.42 H new ATOM 0 HD13 ILE A 21 12.019 -5.689 -3.224 1.00 0.42 H new ATOM 299 N PRO A 22 8.780 -8.933 -3.751 1.00 0.31 N ATOM 300 CA PRO A 22 7.875 -10.074 -3.777 1.00 0.34 C ATOM 301 C PRO A 22 6.457 -9.784 -3.362 1.00 0.30 C ATOM 302 O PRO A 22 6.194 -9.253 -2.271 1.00 0.28 O ATOM 303 CB PRO A 22 8.518 -11.061 -2.793 1.00 0.39 C ATOM 304 CG PRO A 22 9.847 -10.469 -2.432 1.00 0.41 C ATOM 305 CD PRO A 22 10.115 -9.406 -3.445 1.00 0.36 C ATOM 0 HA PRO A 22 7.767 -10.438 -4.799 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.895 -11.193 -1.908 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.638 -12.044 -3.248 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.827 -10.052 -1.425 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.629 -11.228 -2.447 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.747 -8.613 -3.046 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.619 -9.801 -4.327 1.00 0.36 H new ATOM 313 N VAL A 23 5.548 -10.211 -4.227 1.00 0.31 N ATOM 314 CA VAL A 23 4.109 -10.081 -4.046 1.00 0.29 C ATOM 315 C VAL A 23 3.730 -10.763 -2.749 1.00 0.29 C ATOM 316 O VAL A 23 2.903 -10.287 -1.979 1.00 0.42 O ATOM 317 CB VAL A 23 3.357 -10.794 -5.220 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.846 -10.695 -5.074 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.790 -10.241 -6.561 1.00 0.41 C ATOM 0 H VAL A 23 5.800 -10.672 -5.101 1.00 0.31 H new ATOM 0 HA VAL A 23 3.836 -9.026 -4.028 1.00 0.29 H new ATOM 0 HB VAL A 23 3.627 -11.849 -5.172 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.366 -11.203 -5.910 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.539 -11.165 -4.139 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.549 -9.646 -5.068 1.00 0.69 H new ATOM 0 HG21 VAL A 23 3.252 -10.755 -7.357 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.569 -9.174 -6.603 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.861 -10.395 -6.689 1.00 0.41 H new ATOM 329 N GLU A 24 4.388 -11.856 -2.489 1.00 0.31 N ATOM 330 CA GLU A 24 4.079 -12.629 -1.351 1.00 0.36 C ATOM 331 C GLU A 24 4.979 -12.384 -0.144 1.00 0.35 C ATOM 332 O GLU A 24 4.915 -13.124 0.823 1.00 0.48 O ATOM 333 CB GLU A 24 3.893 -14.098 -1.668 1.00 0.55 C ATOM 334 CG GLU A 24 5.044 -14.760 -2.382 1.00 1.41 C ATOM 335 CD GLU A 24 4.813 -16.237 -2.497 1.00 1.82 C ATOM 336 OE1 GLU A 24 3.997 -16.662 -3.340 1.00 2.01 O ATOM 337 OE2 GLU A 24 5.391 -16.995 -1.698 1.00 2.34 O ATOM 0 H GLU A 24 5.146 -12.223 -3.064 1.00 0.31 H new ATOM 0 HA GLU A 24 3.105 -12.258 -1.031 1.00 0.36 H new ATOM 0 HB2 GLU A 24 3.711 -14.633 -0.736 1.00 0.55 H new ATOM 0 HB3 GLU A 24 2.997 -14.209 -2.279 1.00 0.55 H new ATOM 0 HG2 GLU A 24 5.161 -14.326 -3.375 1.00 1.41 H new ATOM 0 HG3 GLU A 24 5.971 -14.572 -1.841 1.00 1.41 H new ATOM 344 N ASP A 25 5.803 -11.343 -0.174 1.00 0.30 N ATOM 345 CA ASP A 25 6.505 -10.960 1.068 1.00 0.32 C ATOM 346 C ASP A 25 5.614 -9.935 1.743 1.00 0.29 C ATOM 347 O ASP A 25 5.732 -9.634 2.910 1.00 0.32 O ATOM 348 CB ASP A 25 7.918 -10.373 0.826 1.00 0.38 C ATOM 349 CG ASP A 25 8.747 -10.242 2.126 1.00 0.46 C ATOM 350 OD1 ASP A 25 9.353 -11.250 2.570 1.00 0.69 O ATOM 351 OD2 ASP A 25 8.829 -9.139 2.723 1.00 0.53 O ATOM 0 H ASP A 25 6.002 -10.769 -0.993 1.00 0.30 H new ATOM 0 HA ASP A 25 6.673 -11.845 1.682 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.454 -11.009 0.122 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.823 -9.392 0.361 1.00 0.38 H new ATOM 356 N VAL A 26 4.656 -9.475 0.966 1.00 0.27 N ATOM 357 CA VAL A 26 3.662 -8.511 1.354 1.00 0.27 C ATOM 358 C VAL A 26 2.549 -9.218 2.149 1.00 0.29 C ATOM 359 O VAL A 26 1.535 -9.678 1.611 1.00 0.37 O ATOM 360 CB VAL A 26 3.122 -7.756 0.084 1.00 0.29 C ATOM 361 CG1 VAL A 26 1.887 -6.924 0.374 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.212 -6.843 -0.461 1.00 0.38 C ATOM 0 H VAL A 26 4.549 -9.782 -0.001 1.00 0.27 H new ATOM 0 HA VAL A 26 4.098 -7.755 2.007 1.00 0.27 H new ATOM 0 HB VAL A 26 2.843 -8.517 -0.645 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.561 -6.427 -0.539 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.090 -7.571 0.740 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.122 -6.175 1.131 1.00 0.40 H new ATOM 0 HG21 VAL A 26 3.841 -6.318 -1.341 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.494 -6.117 0.302 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.083 -7.439 -0.734 1.00 0.38 H new ATOM 372 N LYS A 27 2.875 -9.455 3.393 1.00 0.33 N ATOM 373 CA LYS A 27 1.973 -10.019 4.380 1.00 0.38 C ATOM 374 C LYS A 27 1.331 -8.835 5.086 1.00 0.43 C ATOM 375 O LYS A 27 1.386 -7.755 4.565 1.00 0.98 O ATOM 376 CB LYS A 27 2.798 -10.834 5.375 1.00 0.57 C ATOM 377 CG LYS A 27 3.690 -11.886 4.723 1.00 0.47 C ATOM 378 CD LYS A 27 2.884 -13.013 4.107 1.00 0.96 C ATOM 379 CE LYS A 27 3.796 -14.042 3.473 1.00 1.16 C ATOM 380 NZ LYS A 27 3.052 -15.164 2.871 1.00 1.67 N ATOM 0 H LYS A 27 3.804 -9.257 3.765 1.00 0.33 H new ATOM 0 HA LYS A 27 1.218 -10.667 3.935 1.00 0.38 H new ATOM 0 HB2 LYS A 27 3.420 -10.155 5.958 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.123 -11.327 6.074 1.00 0.57 H new ATOM 0 HG2 LYS A 27 4.302 -11.416 3.953 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.373 -12.294 5.468 1.00 0.47 H new ATOM 0 HD2 LYS A 27 2.270 -13.487 4.872 1.00 0.96 H new ATOM 0 HD3 LYS A 27 2.204 -12.611 3.356 1.00 0.96 H new ATOM 0 HE2 LYS A 27 4.403 -13.561 2.707 1.00 1.16 H new ATOM 0 HE3 LYS A 27 4.482 -14.428 4.227 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 3.722 -15.839 2.451 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 2.492 -15.643 3.605 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 2.416 -14.802 2.132 1.00 1.67 H new ATOM 394 N LEU A 28 0.772 -9.014 6.266 1.00 0.37 N ATOM 395 CA LEU A 28 0.143 -7.887 7.000 1.00 0.37 C ATOM 396 C LEU A 28 0.985 -7.401 8.143 1.00 0.41 C ATOM 397 O LEU A 28 0.574 -6.555 8.929 1.00 0.55 O ATOM 398 CB LEU A 28 -1.280 -8.183 7.472 1.00 0.51 C ATOM 399 CG LEU A 28 -2.411 -7.928 6.473 1.00 0.47 C ATOM 400 CD1 LEU A 28 -2.336 -8.851 5.282 1.00 1.08 C ATOM 401 CD2 LEU A 28 -3.752 -8.041 7.162 1.00 0.99 C ATOM 0 H LEU A 28 0.730 -9.911 6.749 1.00 0.37 H new ATOM 0 HA LEU A 28 0.075 -7.085 6.265 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.326 -9.229 7.775 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.473 -7.584 8.362 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.294 -6.913 6.093 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -3.158 -8.633 4.601 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -1.388 -8.702 4.766 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -2.408 -9.885 5.618 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -4.548 -7.857 6.441 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -3.864 -9.042 7.579 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -3.812 -7.305 7.964 1.00 0.99 H new ATOM 413 N ASP A 29 2.178 -7.864 8.178 1.00 0.41 N ATOM 414 CA ASP A 29 3.112 -7.511 9.219 1.00 0.51 C ATOM 415 C ASP A 29 4.179 -6.660 8.613 1.00 0.45 C ATOM 416 O ASP A 29 5.226 -6.408 9.201 1.00 0.63 O ATOM 417 CB ASP A 29 3.762 -8.764 9.755 1.00 0.66 C ATOM 418 CG ASP A 29 2.796 -9.751 10.336 1.00 1.43 C ATOM 419 OD1 ASP A 29 2.268 -9.505 11.434 1.00 1.81 O ATOM 420 OD2 ASP A 29 2.527 -10.798 9.693 1.00 2.11 O ATOM 0 H ASP A 29 2.554 -8.509 7.483 1.00 0.41 H new ATOM 0 HA ASP A 29 2.595 -6.986 10.022 1.00 0.51 H new ATOM 0 HB2 ASP A 29 4.318 -9.245 8.950 1.00 0.66 H new ATOM 0 HB3 ASP A 29 4.486 -8.486 10.521 1.00 0.66 H new ATOM 425 N LYS A 30 3.897 -6.206 7.431 1.00 0.31 N ATOM 426 CA LYS A 30 4.868 -5.550 6.623 1.00 0.30 C ATOM 427 C LYS A 30 4.692 -4.059 6.535 1.00 0.28 C ATOM 428 O LYS A 30 3.670 -3.552 6.079 1.00 0.35 O ATOM 429 CB LYS A 30 4.827 -6.151 5.247 1.00 0.33 C ATOM 430 CG LYS A 30 5.248 -7.604 5.212 1.00 0.37 C ATOM 431 CD LYS A 30 6.730 -7.762 5.494 1.00 0.38 C ATOM 432 CE LYS A 30 7.128 -9.230 5.551 1.00 0.48 C ATOM 433 NZ LYS A 30 8.579 -9.402 5.415 1.00 1.02 N ATOM 0 H LYS A 30 2.976 -6.283 6.999 1.00 0.31 H new ATOM 0 HA LYS A 30 5.836 -5.703 7.100 1.00 0.30 H new ATOM 0 HB2 LYS A 30 3.815 -6.064 4.851 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.478 -5.576 4.588 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.675 -8.167 5.948 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.016 -8.027 4.235 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.306 -7.257 4.719 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.976 -7.279 6.440 1.00 0.38 H new ATOM 0 HE2 LYS A 30 6.797 -9.661 6.496 1.00 0.48 H new ATOM 0 HE3 LYS A 30 6.620 -9.776 4.756 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 8.833 -10.388 5.626 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 8.866 -9.171 4.443 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 9.067 -8.769 6.080 1.00 1.02 H new ATOM 447 N SER A 31 5.666 -3.367 6.984 1.00 0.26 N ATOM 448 CA SER A 31 5.738 -1.987 6.800 1.00 0.28 C ATOM 449 C SER A 31 6.513 -1.766 5.502 1.00 0.43 C ATOM 450 O SER A 31 7.680 -2.178 5.417 1.00 1.05 O ATOM 451 CB SER A 31 6.493 -1.416 7.969 1.00 0.28 C ATOM 452 OG SER A 31 5.951 -1.882 9.197 1.00 1.16 O ATOM 0 H SER A 31 6.451 -3.762 7.502 1.00 0.26 H new ATOM 0 HA SER A 31 4.759 -1.511 6.739 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.544 -1.697 7.901 1.00 0.28 H new ATOM 0 HB3 SER A 31 6.451 -0.327 7.938 1.00 0.28 H new ATOM 0 HG SER A 31 6.458 -1.500 9.944 1.00 1.16 H new ATOM 458 N PHE A 32 5.823 -1.257 4.482 1.00 0.26 N ATOM 459 CA PHE A 32 6.392 -0.926 3.158 1.00 0.25 C ATOM 460 C PHE A 32 7.832 -0.410 3.213 1.00 0.26 C ATOM 461 O PHE A 32 8.786 -1.189 3.021 1.00 0.32 O ATOM 462 CB PHE A 32 5.511 0.088 2.444 1.00 0.32 C ATOM 463 CG PHE A 32 4.164 -0.422 2.076 1.00 0.26 C ATOM 464 CD1 PHE A 32 3.983 -1.159 0.925 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.083 -0.172 2.880 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.740 -1.643 0.587 1.00 0.36 C ATOM 467 CE2 PHE A 32 1.832 -0.649 2.543 1.00 0.28 C ATOM 468 CZ PHE A 32 1.655 -1.354 1.385 1.00 0.32 C ATOM 0 H PHE A 32 4.825 -1.055 4.546 1.00 0.26 H new ATOM 0 HA PHE A 32 6.420 -1.863 2.603 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.393 0.963 3.083 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.020 0.421 1.539 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.827 -1.359 0.281 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.211 0.403 3.785 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.616 -2.247 -0.300 1.00 0.36 H new ATOM 0 HE2 PHE A 32 0.991 -0.465 3.196 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.668 -1.683 1.097 1.00 0.32 H new ATOM 478 N THR A 33 8.017 0.853 3.474 1.00 0.27 N ATOM 479 CA THR A 33 9.351 1.393 3.592 1.00 0.31 C ATOM 480 C THR A 33 10.035 1.134 4.943 1.00 0.33 C ATOM 481 O THR A 33 10.474 2.058 5.647 1.00 0.47 O ATOM 482 CB THR A 33 9.403 2.846 3.175 1.00 0.37 C ATOM 483 OG1 THR A 33 8.131 3.467 3.442 1.00 0.47 O ATOM 484 CG2 THR A 33 9.722 2.916 1.708 1.00 0.39 C ATOM 0 H THR A 33 7.266 1.530 3.610 1.00 0.27 H new ATOM 0 HA THR A 33 9.954 0.825 2.883 1.00 0.31 H new ATOM 0 HB THR A 33 10.173 3.374 3.738 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.275 4.374 3.783 1.00 0.47 H new ATOM 0 HG21 THR A 33 9.763 3.959 1.394 1.00 0.39 H new ATOM 0 HG22 THR A 33 10.687 2.443 1.522 1.00 0.39 H new ATOM 0 HG23 THR A 33 8.949 2.396 1.142 1.00 0.39 H new ATOM 492 N ASP A 34 10.115 -0.136 5.287 1.00 0.34 N ATOM 493 CA ASP A 34 10.776 -0.587 6.491 1.00 0.39 C ATOM 494 C ASP A 34 11.166 -2.049 6.358 1.00 0.42 C ATOM 495 O ASP A 34 12.349 -2.378 6.260 1.00 0.57 O ATOM 496 CB ASP A 34 9.879 -0.400 7.713 1.00 0.43 C ATOM 497 CG ASP A 34 10.506 -0.916 9.006 1.00 0.59 C ATOM 498 OD1 ASP A 34 10.329 -2.104 9.356 1.00 0.73 O ATOM 499 OD2 ASP A 34 11.176 -0.133 9.706 1.00 0.72 O ATOM 0 H ASP A 34 9.717 -0.892 4.730 1.00 0.34 H new ATOM 0 HA ASP A 34 11.674 0.015 6.628 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.648 0.659 7.827 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.934 -0.916 7.544 1.00 0.43 H new ATOM 504 N ASP A 35 10.171 -2.915 6.282 1.00 0.36 N ATOM 505 CA ASP A 35 10.419 -4.350 6.258 1.00 0.43 C ATOM 506 C ASP A 35 10.558 -4.823 4.840 1.00 0.44 C ATOM 507 O ASP A 35 11.459 -5.591 4.518 1.00 0.58 O ATOM 508 CB ASP A 35 9.288 -5.125 6.925 1.00 0.48 C ATOM 509 CG ASP A 35 9.764 -6.477 7.416 1.00 0.95 C ATOM 510 OD1 ASP A 35 9.784 -7.440 6.646 1.00 1.34 O ATOM 511 OD2 ASP A 35 10.122 -6.586 8.610 1.00 1.46 O ATOM 0 H ASP A 35 9.186 -2.653 6.236 1.00 0.36 H new ATOM 0 HA ASP A 35 11.341 -4.532 6.810 1.00 0.43 H new ATOM 0 HB2 ASP A 35 8.894 -4.549 7.763 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.470 -5.260 6.218 1.00 0.48 H new ATOM 516 N LEU A 36 9.662 -4.350 3.984 1.00 0.36 N ATOM 517 CA LEU A 36 9.690 -4.706 2.567 1.00 0.39 C ATOM 518 C LEU A 36 10.890 -4.059 1.915 1.00 0.46 C ATOM 519 O LEU A 36 11.564 -4.667 1.095 1.00 0.58 O ATOM 520 CB LEU A 36 8.405 -4.237 1.867 1.00 0.35 C ATOM 521 CG LEU A 36 7.096 -4.852 2.360 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.915 -4.210 1.659 1.00 0.35 C ATOM 523 CD2 LEU A 36 7.092 -6.347 2.114 1.00 0.34 C ATOM 0 H LEU A 36 8.905 -3.718 4.244 1.00 0.36 H new ATOM 0 HA LEU A 36 9.758 -5.790 2.475 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.334 -3.154 1.973 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.501 -4.447 0.802 1.00 0.35 H new ATOM 0 HG LEU A 36 7.011 -4.670 3.431 1.00 0.33 H new ATOM 0 HD11 LEU A 36 4.990 -4.658 2.021 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.906 -3.140 1.868 1.00 0.35 H new ATOM 0 HD13 LEU A 36 5.999 -4.369 0.584 1.00 0.35 H new ATOM 0 HD21 LEU A 36 6.154 -6.772 2.470 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.196 -6.540 1.046 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.924 -6.806 2.648 1.00 0.34 H new ATOM 535 N ASP A 37 11.135 -2.819 2.324 1.00 0.41 N ATOM 536 CA ASP A 37 12.235 -1.984 1.848 1.00 0.52 C ATOM 537 C ASP A 37 11.996 -1.599 0.409 1.00 0.63 C ATOM 538 O ASP A 37 12.425 -2.263 -0.525 1.00 0.85 O ATOM 539 CB ASP A 37 13.633 -2.605 2.064 1.00 0.75 C ATOM 540 CG ASP A 37 14.765 -1.625 1.790 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.920 -0.659 2.562 1.00 1.02 O ATOM 542 OD2 ASP A 37 15.539 -1.820 0.839 1.00 1.14 O ATOM 0 H ASP A 37 10.554 -2.350 3.020 1.00 0.41 H new ATOM 0 HA ASP A 37 12.243 -1.082 2.461 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.711 -2.964 3.090 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.744 -3.472 1.413 1.00 0.75 H new ATOM 547 N VAL A 38 11.222 -0.569 0.255 1.00 0.56 N ATOM 548 CA VAL A 38 10.815 -0.090 -1.031 1.00 0.80 C ATOM 549 C VAL A 38 11.814 0.971 -1.529 1.00 0.70 C ATOM 550 O VAL A 38 12.801 0.633 -2.182 1.00 0.96 O ATOM 551 CB VAL A 38 9.351 0.473 -0.932 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.849 1.044 -2.245 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.402 -0.619 -0.447 1.00 1.79 C ATOM 0 H VAL A 38 10.848 -0.027 1.034 1.00 0.56 H new ATOM 0 HA VAL A 38 10.813 -0.902 -1.758 1.00 0.80 H new ATOM 0 HB VAL A 38 9.376 1.293 -0.214 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.833 1.417 -2.115 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.499 1.861 -2.558 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.854 0.264 -3.007 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.390 -0.219 -0.382 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.418 -1.453 -1.149 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.719 -0.966 0.536 1.00 1.79 H new ATOM 563 N ASP A 39 11.553 2.219 -1.184 1.00 0.50 N ATOM 564 CA ASP A 39 12.338 3.416 -1.529 1.00 0.50 C ATOM 565 C ASP A 39 11.393 4.545 -1.222 1.00 0.53 C ATOM 566 O ASP A 39 10.235 4.287 -0.926 1.00 0.78 O ATOM 567 CB ASP A 39 12.681 3.491 -3.030 1.00 0.56 C ATOM 568 CG ASP A 39 13.679 4.576 -3.403 1.00 0.66 C ATOM 569 OD1 ASP A 39 14.898 4.290 -3.385 1.00 0.79 O ATOM 570 OD2 ASP A 39 13.279 5.702 -3.695 1.00 0.69 O ATOM 0 H ASP A 39 10.736 2.451 -0.618 1.00 0.50 H new ATOM 0 HA ASP A 39 13.285 3.430 -0.989 1.00 0.50 H new ATOM 0 HB2 ASP A 39 13.079 2.527 -3.346 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.761 3.655 -3.591 1.00 0.56 H new ATOM 575 N SER A 40 11.802 5.737 -1.383 1.00 0.59 N ATOM 576 CA SER A 40 10.970 6.847 -1.032 1.00 0.68 C ATOM 577 C SER A 40 10.204 7.304 -2.262 1.00 0.64 C ATOM 578 O SER A 40 9.013 7.585 -2.207 1.00 0.71 O ATOM 579 CB SER A 40 11.799 7.979 -0.441 1.00 0.90 C ATOM 580 OG SER A 40 10.922 9.025 0.038 1.00 1.23 O ATOM 0 H SER A 40 12.716 5.988 -1.759 1.00 0.59 H new ATOM 0 HA SER A 40 10.257 6.539 -0.267 1.00 0.68 H new ATOM 0 HB2 SER A 40 12.414 7.604 0.377 1.00 0.90 H new ATOM 0 HB3 SER A 40 12.479 8.377 -1.195 1.00 0.90 H new ATOM 585 N LEU A 41 10.863 7.247 -3.386 1.00 0.60 N ATOM 586 CA LEU A 41 10.282 7.701 -4.641 1.00 0.64 C ATOM 587 C LEU A 41 9.352 6.641 -5.144 1.00 0.54 C ATOM 588 O LEU A 41 8.302 6.919 -5.723 1.00 0.60 O ATOM 589 CB LEU A 41 11.374 7.988 -5.673 1.00 0.75 C ATOM 590 CG LEU A 41 12.304 9.159 -5.368 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.422 9.226 -6.396 1.00 1.02 C ATOM 592 CD2 LEU A 41 11.520 10.462 -5.365 1.00 1.02 C ATOM 0 H LEU A 41 11.814 6.888 -3.469 1.00 0.60 H new ATOM 0 HA LEU A 41 9.734 8.629 -4.476 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.981 7.090 -5.787 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.895 8.173 -6.635 1.00 0.75 H new ATOM 0 HG LEU A 41 12.743 9.008 -4.382 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.078 10.066 -6.166 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.996 8.300 -6.370 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.995 9.360 -7.390 1.00 1.02 H new ATOM 0 HD21 LEU A 41 12.193 11.291 -5.146 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.063 10.614 -6.343 1.00 1.02 H new ATOM 0 HD23 LEU A 41 10.741 10.416 -4.604 1.00 1.02 H new ATOM 604 N SER A 42 9.723 5.428 -4.845 1.00 0.43 N ATOM 605 CA SER A 42 8.973 4.276 -5.199 1.00 0.38 C ATOM 606 C SER A 42 7.712 4.254 -4.336 1.00 0.30 C ATOM 607 O SER A 42 6.641 3.909 -4.798 1.00 0.33 O ATOM 608 CB SER A 42 9.851 3.032 -4.969 1.00 0.39 C ATOM 609 OG SER A 42 9.254 1.843 -5.415 1.00 1.02 O ATOM 0 H SER A 42 10.580 5.217 -4.334 1.00 0.43 H new ATOM 0 HA SER A 42 8.675 4.288 -6.248 1.00 0.38 H new ATOM 0 HB2 SER A 42 10.803 3.167 -5.482 1.00 0.39 H new ATOM 0 HB3 SER A 42 10.072 2.943 -3.905 1.00 0.39 H new ATOM 0 HG SER A 42 9.600 1.617 -6.304 1.00 1.02 H new ATOM 615 N MET A 43 7.845 4.714 -3.091 1.00 0.26 N ATOM 616 CA MET A 43 6.731 4.766 -2.169 1.00 0.26 C ATOM 617 C MET A 43 5.669 5.723 -2.662 1.00 0.25 C ATOM 618 O MET A 43 4.495 5.411 -2.633 1.00 0.26 O ATOM 619 CB MET A 43 7.195 5.197 -0.801 1.00 0.35 C ATOM 620 CG MET A 43 6.088 5.190 0.233 1.00 0.48 C ATOM 621 SD MET A 43 5.211 3.625 0.250 1.00 0.55 S ATOM 622 CE MET A 43 6.596 2.518 0.328 1.00 0.52 C ATOM 0 H MET A 43 8.725 5.056 -2.704 1.00 0.26 H new ATOM 0 HA MET A 43 6.305 3.765 -2.106 1.00 0.26 H new ATOM 0 HB2 MET A 43 7.996 4.536 -0.471 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.616 6.200 -0.866 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.510 5.382 1.220 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.387 5.998 0.023 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.298 1.536 -0.038 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.406 2.905 -0.290 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.936 2.432 1.360 1.00 0.52 H new ATOM 632 N VAL A 44 6.103 6.882 -3.147 1.00 0.29 N ATOM 633 CA VAL A 44 5.203 7.883 -3.694 1.00 0.33 C ATOM 634 C VAL A 44 4.420 7.285 -4.863 1.00 0.26 C ATOM 635 O VAL A 44 3.218 7.533 -5.011 1.00 0.28 O ATOM 636 CB VAL A 44 5.976 9.153 -4.155 1.00 0.47 C ATOM 637 CG1 VAL A 44 5.026 10.209 -4.719 1.00 0.55 C ATOM 638 CG2 VAL A 44 6.774 9.736 -2.999 1.00 0.56 C ATOM 0 H VAL A 44 7.087 7.150 -3.171 1.00 0.29 H new ATOM 0 HA VAL A 44 4.510 8.186 -2.909 1.00 0.33 H new ATOM 0 HB VAL A 44 6.661 8.855 -4.948 1.00 0.47 H new ATOM 0 HG11 VAL A 44 5.598 11.083 -5.032 1.00 0.55 H new ATOM 0 HG12 VAL A 44 4.493 9.798 -5.576 1.00 0.55 H new ATOM 0 HG13 VAL A 44 4.309 10.500 -3.952 1.00 0.55 H new ATOM 0 HG21 VAL A 44 7.309 10.623 -3.337 1.00 0.56 H new ATOM 0 HG22 VAL A 44 6.096 10.007 -2.189 1.00 0.56 H new ATOM 0 HG23 VAL A 44 7.489 8.996 -2.641 1.00 0.56 H new ATOM 648 N GLU A 45 5.092 6.446 -5.659 1.00 0.24 N ATOM 649 CA GLU A 45 4.443 5.794 -6.758 1.00 0.22 C ATOM 650 C GLU A 45 3.430 4.796 -6.232 1.00 0.19 C ATOM 651 O GLU A 45 2.326 4.723 -6.750 1.00 0.21 O ATOM 652 CB GLU A 45 5.435 5.085 -7.659 1.00 0.29 C ATOM 653 CG GLU A 45 6.486 5.955 -8.307 1.00 0.47 C ATOM 654 CD GLU A 45 7.368 5.146 -9.227 1.00 1.18 C ATOM 655 OE1 GLU A 45 6.898 4.753 -10.317 1.00 1.25 O ATOM 656 OE2 GLU A 45 8.541 4.854 -8.878 1.00 2.08 O ATOM 0 H GLU A 45 6.079 6.215 -5.549 1.00 0.24 H new ATOM 0 HA GLU A 45 3.942 6.560 -7.351 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.940 4.316 -7.075 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.880 4.575 -8.446 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.004 6.755 -8.870 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.095 6.429 -7.538 1.00 0.47 H new ATOM 663 N VAL A 46 3.821 4.033 -5.204 1.00 0.20 N ATOM 664 CA VAL A 46 2.939 3.053 -4.546 1.00 0.22 C ATOM 665 C VAL A 46 1.672 3.753 -4.050 1.00 0.25 C ATOM 666 O VAL A 46 0.563 3.295 -4.327 1.00 0.31 O ATOM 667 CB VAL A 46 3.666 2.323 -3.358 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.727 1.376 -2.627 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.867 1.540 -3.863 1.00 0.49 C ATOM 0 H VAL A 46 4.758 4.075 -4.802 1.00 0.20 H new ATOM 0 HA VAL A 46 2.670 2.292 -5.278 1.00 0.22 H new ATOM 0 HB VAL A 46 3.998 3.094 -2.663 1.00 0.27 H new ATOM 0 HG11 VAL A 46 3.263 0.889 -1.812 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.885 1.938 -2.222 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.359 0.621 -3.321 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.356 1.043 -3.025 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.537 0.794 -4.586 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.571 2.221 -4.341 1.00 0.49 H new ATOM 679 N VAL A 47 1.860 4.863 -3.339 1.00 0.25 N ATOM 680 CA VAL A 47 0.762 5.698 -2.847 1.00 0.28 C ATOM 681 C VAL A 47 -0.192 6.053 -4.004 1.00 0.27 C ATOM 682 O VAL A 47 -1.359 5.663 -3.994 1.00 0.30 O ATOM 683 CB VAL A 47 1.318 7.004 -2.192 1.00 0.31 C ATOM 684 CG1 VAL A 47 0.198 7.951 -1.801 1.00 0.38 C ATOM 685 CG2 VAL A 47 2.152 6.672 -0.968 1.00 0.32 C ATOM 0 H VAL A 47 2.784 5.212 -3.085 1.00 0.25 H new ATOM 0 HA VAL A 47 0.212 5.137 -2.091 1.00 0.28 H new ATOM 0 HB VAL A 47 1.944 7.499 -2.934 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.621 8.848 -1.349 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -0.372 8.226 -2.688 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.460 7.460 -1.085 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.531 7.593 -0.525 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.535 6.146 -0.239 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.990 6.038 -1.259 1.00 0.32 H new ATOM 695 N VAL A 48 0.321 6.780 -4.987 1.00 0.25 N ATOM 696 CA VAL A 48 -0.466 7.159 -6.182 1.00 0.28 C ATOM 697 C VAL A 48 -1.120 5.922 -6.880 1.00 0.28 C ATOM 698 O VAL A 48 -2.309 5.946 -7.221 1.00 0.31 O ATOM 699 CB VAL A 48 0.412 7.949 -7.205 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.378 8.302 -8.462 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.954 9.221 -6.566 1.00 0.58 C ATOM 0 H VAL A 48 1.280 7.126 -4.992 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.271 7.805 -5.832 1.00 0.28 H new ATOM 0 HB VAL A 48 1.243 7.305 -7.493 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.263 8.851 -9.152 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.728 7.387 -8.941 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.234 8.920 -8.192 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.564 9.761 -7.291 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.123 9.852 -6.249 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.563 8.962 -5.700 1.00 0.58 H new ATOM 711 N ALA A 49 -0.359 4.859 -7.071 1.00 0.29 N ATOM 712 CA ALA A 49 -0.860 3.659 -7.750 1.00 0.34 C ATOM 713 C ALA A 49 -1.981 2.985 -6.968 1.00 0.36 C ATOM 714 O ALA A 49 -2.894 2.432 -7.559 1.00 0.42 O ATOM 715 CB ALA A 49 0.256 2.674 -8.034 1.00 0.38 C ATOM 0 H ALA A 49 0.613 4.794 -6.767 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.274 3.990 -8.703 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.152 1.797 -8.537 1.00 0.38 H new ATOM 0 HB2 ALA A 49 1.003 3.145 -8.673 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.721 2.370 -7.096 1.00 0.38 H new ATOM 721 N ALA A 50 -1.928 3.062 -5.643 1.00 0.34 N ATOM 722 CA ALA A 50 -2.961 2.477 -4.793 1.00 0.37 C ATOM 723 C ALA A 50 -4.310 3.108 -5.086 1.00 0.36 C ATOM 724 O ALA A 50 -5.331 2.415 -5.177 1.00 0.38 O ATOM 725 CB ALA A 50 -2.615 2.650 -3.325 1.00 0.38 C ATOM 0 H ALA A 50 -1.177 3.526 -5.131 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.014 1.411 -5.013 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.399 2.206 -2.712 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.666 2.156 -3.114 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.531 3.712 -3.094 1.00 0.38 H new ATOM 731 N GLU A 51 -4.292 4.414 -5.306 1.00 0.36 N ATOM 732 CA GLU A 51 -5.484 5.173 -5.596 1.00 0.39 C ATOM 733 C GLU A 51 -6.094 4.719 -6.898 1.00 0.42 C ATOM 734 O GLU A 51 -7.282 4.755 -7.080 1.00 0.53 O ATOM 735 CB GLU A 51 -5.163 6.634 -5.750 1.00 0.37 C ATOM 736 CG GLU A 51 -4.332 7.255 -4.665 1.00 0.47 C ATOM 737 CD GLU A 51 -4.142 8.721 -4.932 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.745 9.096 -6.049 1.00 1.36 O ATOM 739 OE2 GLU A 51 -4.319 9.534 -3.993 1.00 1.11 O ATOM 0 H GLU A 51 -3.440 4.975 -5.287 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.173 5.016 -4.766 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.643 6.771 -6.698 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.101 7.184 -5.818 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -4.817 7.114 -3.699 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.363 6.759 -4.610 1.00 0.47 H new ATOM 746 N GLU A 52 -5.259 4.309 -7.795 1.00 0.40 N ATOM 747 CA GLU A 52 -5.693 3.909 -9.098 1.00 0.48 C ATOM 748 C GLU A 52 -6.170 2.452 -9.060 1.00 0.43 C ATOM 749 O GLU A 52 -7.193 2.095 -9.638 1.00 0.55 O ATOM 750 CB GLU A 52 -4.528 4.046 -10.052 1.00 0.61 C ATOM 751 CG GLU A 52 -4.910 3.996 -11.503 1.00 0.77 C ATOM 752 CD GLU A 52 -5.734 5.197 -11.895 1.00 1.23 C ATOM 753 OE1 GLU A 52 -5.154 6.282 -12.106 1.00 2.09 O ATOM 754 OE2 GLU A 52 -6.964 5.084 -12.018 1.00 1.49 O ATOM 0 H GLU A 52 -4.252 4.241 -7.647 1.00 0.40 H new ATOM 0 HA GLU A 52 -6.520 4.538 -9.428 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.020 4.990 -9.854 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -3.812 3.250 -9.849 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -4.010 3.954 -12.117 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -5.474 3.085 -11.701 1.00 0.77 H new ATOM 761 N ARG A 53 -5.445 1.645 -8.313 1.00 0.34 N ATOM 762 CA ARG A 53 -5.669 0.219 -8.212 1.00 0.34 C ATOM 763 C ARG A 53 -6.965 -0.051 -7.494 1.00 0.31 C ATOM 764 O ARG A 53 -7.715 -0.954 -7.863 1.00 0.44 O ATOM 765 CB ARG A 53 -4.500 -0.406 -7.433 1.00 0.40 C ATOM 766 CG ARG A 53 -4.547 -1.922 -7.175 1.00 0.53 C ATOM 767 CD ARG A 53 -4.429 -2.756 -8.444 1.00 0.70 C ATOM 768 NE ARG A 53 -5.669 -2.797 -9.231 1.00 1.27 N ATOM 769 CZ ARG A 53 -5.843 -3.547 -10.329 1.00 1.88 C ATOM 770 NH1 ARG A 53 -4.866 -4.343 -10.765 1.00 2.23 N ATOM 771 NH2 ARG A 53 -7.004 -3.522 -10.963 1.00 2.75 N ATOM 0 H ARG A 53 -4.664 1.972 -7.745 1.00 0.34 H new ATOM 0 HA ARG A 53 -5.729 -0.217 -9.209 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.580 -0.185 -7.974 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.432 0.097 -6.469 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -3.739 -2.192 -6.495 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.482 -2.169 -6.673 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -3.628 -2.352 -9.063 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.143 -3.773 -8.176 1.00 0.70 H new ATOM 0 HE ARG A 53 -6.449 -2.217 -8.922 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -3.979 -4.384 -10.263 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -5.005 -4.911 -11.601 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -7.762 -2.934 -10.616 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -7.141 -4.091 -11.799 1.00 2.75 H new ATOM 785 N PHE A 54 -7.222 0.736 -6.486 1.00 0.25 N ATOM 786 CA PHE A 54 -8.377 0.545 -5.662 1.00 0.31 C ATOM 787 C PHE A 54 -9.433 1.612 -5.895 1.00 0.32 C ATOM 788 O PHE A 54 -10.475 1.593 -5.233 1.00 0.36 O ATOM 789 CB PHE A 54 -7.965 0.540 -4.205 1.00 0.38 C ATOM 790 CG PHE A 54 -6.980 -0.533 -3.853 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.292 -1.866 -4.038 1.00 0.69 C ATOM 792 CD2 PHE A 54 -5.748 -0.207 -3.318 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.392 -2.845 -3.705 1.00 0.73 C ATOM 794 CE2 PHE A 54 -4.848 -1.191 -2.979 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.174 -2.502 -3.172 1.00 0.46 C ATOM 0 H PHE A 54 -6.636 1.526 -6.215 1.00 0.25 H new ATOM 0 HA PHE A 54 -8.819 -0.414 -5.931 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -7.534 1.510 -3.957 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -8.855 0.419 -3.587 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.253 -2.139 -4.448 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -5.489 0.830 -3.165 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.641 -3.884 -3.862 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -3.887 -0.927 -2.562 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.469 -3.275 -2.904 1.00 0.46 H new ATOM 805 N ASP A 55 -9.132 2.567 -6.787 1.00 0.38 N ATOM 806 CA ASP A 55 -10.051 3.681 -7.180 1.00 0.45 C ATOM 807 C ASP A 55 -10.214 4.758 -6.074 1.00 0.50 C ATOM 808 O ASP A 55 -10.667 5.881 -6.329 1.00 0.89 O ATOM 809 CB ASP A 55 -11.412 3.131 -7.668 1.00 0.51 C ATOM 810 CG ASP A 55 -12.446 4.192 -7.976 1.00 1.10 C ATOM 811 OD1 ASP A 55 -12.352 4.832 -9.045 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.332 4.453 -7.139 1.00 2.02 O ATOM 0 H ASP A 55 -8.235 2.601 -7.271 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.580 4.196 -8.017 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.247 2.532 -8.564 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -11.813 2.462 -6.907 1.00 0.51 H new ATOM 817 N VAL A 56 -9.786 4.441 -4.879 1.00 0.40 N ATOM 818 CA VAL A 56 -9.934 5.329 -3.753 1.00 0.48 C ATOM 819 C VAL A 56 -8.676 6.171 -3.568 1.00 0.67 C ATOM 820 O VAL A 56 -7.569 5.650 -3.496 1.00 1.61 O ATOM 821 CB VAL A 56 -10.305 4.549 -2.451 1.00 0.50 C ATOM 822 CG1 VAL A 56 -9.266 3.501 -2.064 1.00 1.07 C ATOM 823 CG2 VAL A 56 -10.586 5.502 -1.300 1.00 1.21 C ATOM 0 H VAL A 56 -9.324 3.559 -4.658 1.00 0.40 H new ATOM 0 HA VAL A 56 -10.763 6.005 -3.961 1.00 0.48 H new ATOM 0 HB VAL A 56 -11.221 4.001 -2.672 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -9.582 2.995 -1.152 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -9.167 2.772 -2.868 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -8.305 3.987 -1.895 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -10.841 4.930 -0.408 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -9.700 6.106 -1.103 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -11.418 6.155 -1.563 1.00 1.21 H new ATOM 833 N LYS A 57 -8.865 7.461 -3.563 1.00 0.51 N ATOM 834 CA LYS A 57 -7.782 8.410 -3.433 1.00 0.49 C ATOM 835 C LYS A 57 -7.236 8.394 -2.016 1.00 0.40 C ATOM 836 O LYS A 57 -7.982 8.556 -1.034 1.00 0.52 O ATOM 837 CB LYS A 57 -8.258 9.821 -3.815 1.00 0.67 C ATOM 838 CG LYS A 57 -8.796 9.933 -5.242 1.00 1.22 C ATOM 839 CD LYS A 57 -7.712 9.713 -6.288 1.00 1.26 C ATOM 840 CE LYS A 57 -6.755 10.896 -6.370 1.00 1.28 C ATOM 841 NZ LYS A 57 -5.640 10.643 -7.309 1.00 1.67 N ATOM 0 H LYS A 57 -9.785 7.894 -3.650 1.00 0.51 H new ATOM 0 HA LYS A 57 -6.981 8.123 -4.114 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.037 10.131 -3.119 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -7.428 10.518 -3.695 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.591 9.201 -5.387 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -9.240 10.918 -5.384 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.153 8.809 -6.047 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.174 9.551 -7.262 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -7.302 11.784 -6.688 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -6.353 11.107 -5.379 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -5.372 11.532 -7.777 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -4.823 10.268 -6.785 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -5.940 9.951 -8.025 1.00 1.67 H new ATOM 855 N ILE A 58 -5.954 8.199 -1.917 1.00 0.37 N ATOM 856 CA ILE A 58 -5.268 8.118 -0.667 1.00 0.33 C ATOM 857 C ILE A 58 -3.998 8.924 -0.824 1.00 0.32 C ATOM 858 O ILE A 58 -3.002 8.427 -1.359 1.00 0.35 O ATOM 859 CB ILE A 58 -4.868 6.659 -0.287 1.00 0.33 C ATOM 860 CG1 ILE A 58 -6.052 5.696 -0.453 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.365 6.625 1.159 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.710 4.245 -0.197 1.00 0.49 C ATOM 0 H ILE A 58 -5.343 8.089 -2.726 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.926 8.488 0.119 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.074 6.334 -0.960 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.848 5.996 0.228 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.445 5.792 -1.465 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -4.086 5.605 1.423 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.496 7.276 1.257 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -5.154 6.970 1.827 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.600 3.632 -0.335 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.937 3.925 -0.895 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -5.346 4.132 0.824 1.00 0.49 H new ATOM 874 N PRO A 59 -4.025 10.190 -0.457 1.00 0.39 N ATOM 875 CA PRO A 59 -2.861 11.040 -0.581 1.00 0.44 C ATOM 876 C PRO A 59 -1.810 10.705 0.474 1.00 0.37 C ATOM 877 O PRO A 59 -2.147 10.137 1.522 1.00 0.39 O ATOM 878 CB PRO A 59 -3.422 12.445 -0.360 1.00 0.62 C ATOM 879 CG PRO A 59 -4.637 12.245 0.477 1.00 0.57 C ATOM 880 CD PRO A 59 -5.194 10.904 0.101 1.00 0.50 C ATOM 0 HA PRO A 59 -2.358 10.923 -1.541 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -2.697 13.085 0.143 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -3.669 12.925 -1.307 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.388 12.279 1.538 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.367 13.034 0.296 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.607 10.384 0.965 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -5.997 10.993 -0.631 1.00 0.50 H new ATOM 888 N ASP A 60 -0.545 11.051 0.182 1.00 0.39 N ATOM 889 CA ASP A 60 0.611 10.910 1.112 1.00 0.46 C ATOM 890 C ASP A 60 0.252 11.326 2.535 1.00 0.50 C ATOM 891 O ASP A 60 0.612 10.672 3.494 1.00 0.63 O ATOM 892 CB ASP A 60 1.780 11.785 0.610 1.00 0.64 C ATOM 893 CG ASP A 60 2.830 12.067 1.679 1.00 1.34 C ATOM 894 OD1 ASP A 60 3.725 11.199 1.884 1.00 1.93 O ATOM 895 OD2 ASP A 60 2.789 13.132 2.329 1.00 2.00 O ATOM 0 H ASP A 60 -0.282 11.445 -0.721 1.00 0.39 H new ATOM 0 HA ASP A 60 0.897 9.858 1.130 1.00 0.46 H new ATOM 0 HB2 ASP A 60 2.257 11.290 -0.235 1.00 0.64 H new ATOM 0 HB3 ASP A 60 1.383 12.731 0.243 1.00 0.64 H new ATOM 900 N ASP A 61 -0.524 12.377 2.623 1.00 0.51 N ATOM 901 CA ASP A 61 -0.937 12.991 3.882 1.00 0.63 C ATOM 902 C ASP A 61 -1.762 12.021 4.746 1.00 0.62 C ATOM 903 O ASP A 61 -1.605 11.974 5.964 1.00 0.74 O ATOM 904 CB ASP A 61 -1.732 14.258 3.574 1.00 0.74 C ATOM 905 CG ASP A 61 -1.020 15.134 2.560 1.00 1.36 C ATOM 906 OD1 ASP A 61 -0.094 15.880 2.924 1.00 1.65 O ATOM 907 OD2 ASP A 61 -1.358 15.063 1.351 1.00 2.09 O ATOM 0 H ASP A 61 -0.902 12.851 1.803 1.00 0.51 H new ATOM 0 HA ASP A 61 -0.048 13.245 4.459 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.716 13.986 3.193 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -1.890 14.821 4.494 1.00 0.74 H new ATOM 912 N ASP A 62 -2.619 11.237 4.106 1.00 0.57 N ATOM 913 CA ASP A 62 -3.426 10.205 4.805 1.00 0.65 C ATOM 914 C ASP A 62 -2.633 8.943 4.913 1.00 0.53 C ATOM 915 O ASP A 62 -2.734 8.201 5.885 1.00 0.59 O ATOM 916 CB ASP A 62 -4.753 9.906 4.088 1.00 0.80 C ATOM 917 CG ASP A 62 -5.860 10.898 4.351 1.00 0.98 C ATOM 918 OD1 ASP A 62 -5.761 12.062 3.927 1.00 1.58 O ATOM 919 OD2 ASP A 62 -6.881 10.506 4.970 1.00 1.54 O ATOM 0 H ASP A 62 -2.785 11.284 3.101 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.667 10.598 5.793 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.568 9.868 3.015 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.095 8.915 4.388 1.00 0.80 H new ATOM 924 N VAL A 63 -1.829 8.720 3.911 1.00 0.42 N ATOM 925 CA VAL A 63 -0.914 7.606 3.836 1.00 0.39 C ATOM 926 C VAL A 63 0.041 7.575 5.046 1.00 0.44 C ATOM 927 O VAL A 63 0.465 6.502 5.489 1.00 0.50 O ATOM 928 CB VAL A 63 -0.162 7.659 2.473 1.00 0.41 C ATOM 929 CG1 VAL A 63 1.274 7.207 2.559 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.897 6.828 1.447 1.00 0.59 C ATOM 0 H VAL A 63 -1.788 9.328 3.093 1.00 0.42 H new ATOM 0 HA VAL A 63 -1.472 6.671 3.882 1.00 0.39 H new ATOM 0 HB VAL A 63 -0.142 8.707 2.173 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.735 7.270 1.573 1.00 0.69 H new ATOM 0 HG12 VAL A 63 1.816 7.847 3.255 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.310 6.176 2.911 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.365 6.870 0.496 1.00 0.59 H new ATOM 0 HG22 VAL A 63 -0.951 5.794 1.787 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.906 7.220 1.316 1.00 0.59 H new ATOM 940 N LYS A 64 0.297 8.752 5.617 1.00 0.49 N ATOM 941 CA LYS A 64 1.141 8.890 6.796 1.00 0.63 C ATOM 942 C LYS A 64 0.603 8.077 7.973 1.00 0.64 C ATOM 943 O LYS A 64 1.361 7.612 8.818 1.00 0.85 O ATOM 944 CB LYS A 64 1.251 10.349 7.250 1.00 0.76 C ATOM 945 CG LYS A 64 1.821 11.347 6.251 1.00 0.76 C ATOM 946 CD LYS A 64 3.200 10.972 5.736 1.00 1.04 C ATOM 947 CE LYS A 64 3.832 12.173 5.064 1.00 1.55 C ATOM 948 NZ LYS A 64 4.950 11.829 4.170 1.00 2.44 N ATOM 0 H LYS A 64 -0.077 9.636 5.272 1.00 0.49 H new ATOM 0 HA LYS A 64 2.123 8.518 6.503 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.256 10.689 7.538 1.00 0.76 H new ATOM 0 HB3 LYS A 64 1.869 10.378 8.147 1.00 0.76 H new ATOM 0 HG2 LYS A 64 1.138 11.433 5.406 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.872 12.329 6.721 1.00 0.76 H new ATOM 0 HD2 LYS A 64 3.827 10.631 6.560 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.124 10.145 5.030 1.00 1.04 H new ATOM 0 HE2 LYS A 64 3.070 12.701 4.492 1.00 1.55 H new ATOM 0 HE3 LYS A 64 4.189 12.861 5.830 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 5.356 12.699 3.771 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 5.681 11.321 4.708 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.604 11.224 3.398 1.00 2.44 H new ATOM 962 N ASN A 65 -0.699 7.894 8.004 1.00 0.51 N ATOM 963 CA ASN A 65 -1.362 7.225 9.117 1.00 0.57 C ATOM 964 C ASN A 65 -1.339 5.706 8.898 1.00 0.50 C ATOM 965 O ASN A 65 -1.611 4.920 9.810 1.00 0.66 O ATOM 966 CB ASN A 65 -2.821 7.717 9.200 1.00 0.65 C ATOM 967 CG ASN A 65 -3.499 7.492 10.553 1.00 1.37 C ATOM 968 OD1 ASN A 65 -3.164 6.584 11.318 1.00 1.93 O ATOM 969 ND2 ASN A 65 -4.467 8.315 10.851 1.00 1.94 N ATOM 0 H ASN A 65 -1.331 8.201 7.265 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.842 7.456 10.047 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -2.844 8.782 8.971 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -3.404 7.213 8.429 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -4.967 8.216 11.735 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -4.724 9.057 10.200 1.00 1.94 H new ATOM 976 N LEU A 66 -0.972 5.289 7.700 1.00 0.42 N ATOM 977 CA LEU A 66 -1.009 3.888 7.368 1.00 0.43 C ATOM 978 C LEU A 66 0.144 3.144 7.975 1.00 0.66 C ATOM 979 O LEU A 66 -0.069 2.242 8.744 1.00 1.67 O ATOM 980 CB LEU A 66 -1.027 3.648 5.877 1.00 0.41 C ATOM 981 CG LEU A 66 -2.142 4.339 5.084 1.00 0.38 C ATOM 982 CD1 LEU A 66 -2.050 3.991 3.612 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.512 3.993 5.638 1.00 0.39 C ATOM 0 H LEU A 66 -0.648 5.900 6.950 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.941 3.509 7.788 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.069 3.970 5.469 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.102 2.574 5.706 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.006 5.415 5.189 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -2.851 4.492 3.069 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -1.086 4.317 3.221 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -2.146 2.913 3.486 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.280 4.499 5.053 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -3.665 2.915 5.582 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.576 4.315 6.677 1.00 0.39 H new ATOM 995 N LYS A 67 1.365 3.531 7.610 1.00 0.54 N ATOM 996 CA LYS A 67 2.650 2.923 8.079 1.00 0.48 C ATOM 997 C LYS A 67 2.853 1.391 7.816 1.00 0.44 C ATOM 998 O LYS A 67 3.985 0.901 7.887 1.00 0.58 O ATOM 999 CB LYS A 67 3.131 3.403 9.506 1.00 0.60 C ATOM 1000 CG LYS A 67 2.149 3.240 10.673 1.00 0.99 C ATOM 1001 CD LYS A 67 1.834 1.785 10.960 1.00 1.79 C ATOM 1002 CE LYS A 67 0.667 1.643 11.915 1.00 2.52 C ATOM 1003 NZ LYS A 67 -0.520 2.409 11.484 1.00 3.18 N ATOM 0 H LYS A 67 1.513 4.301 6.958 1.00 0.54 H new ATOM 0 HA LYS A 67 3.356 3.368 7.378 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.043 2.860 9.755 1.00 0.60 H new ATOM 0 HB3 LYS A 67 3.398 4.458 9.435 1.00 0.60 H new ATOM 0 HG2 LYS A 67 2.570 3.702 11.566 1.00 0.99 H new ATOM 0 HG3 LYS A 67 1.225 3.771 10.445 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.605 1.271 10.026 1.00 1.79 H new ATOM 0 HD3 LYS A 67 2.713 1.299 11.384 1.00 1.79 H new ATOM 0 HE2 LYS A 67 0.402 0.589 12.004 1.00 2.52 H new ATOM 0 HE3 LYS A 67 0.971 1.980 12.906 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 -1.379 1.957 11.858 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 -0.455 3.382 11.845 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 -0.563 2.428 10.445 1.00 3.18 H new ATOM 1017 N THR A 68 1.789 0.660 7.530 1.00 0.36 N ATOM 1018 CA THR A 68 1.880 -0.742 7.181 1.00 0.32 C ATOM 1019 C THR A 68 0.909 -1.105 6.071 1.00 0.30 C ATOM 1020 O THR A 68 0.009 -0.327 5.719 1.00 0.35 O ATOM 1021 CB THR A 68 1.602 -1.699 8.374 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.394 -1.330 9.052 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.754 -1.781 9.349 1.00 0.34 C ATOM 0 H THR A 68 0.837 1.026 7.534 1.00 0.36 H new ATOM 0 HA THR A 68 2.912 -0.875 6.856 1.00 0.32 H new ATOM 0 HB THR A 68 1.482 -2.695 7.948 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.237 -1.945 9.798 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.498 -2.465 10.158 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.642 -2.146 8.833 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.954 -0.791 9.760 1.00 0.34 H new ATOM 1031 N VAL A 69 1.078 -2.310 5.568 1.00 0.27 N ATOM 1032 CA VAL A 69 0.192 -2.928 4.583 1.00 0.26 C ATOM 1033 C VAL A 69 -1.216 -3.101 5.158 1.00 0.27 C ATOM 1034 O VAL A 69 -2.219 -2.853 4.475 1.00 0.34 O ATOM 1035 CB VAL A 69 0.734 -4.324 4.195 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.918 -4.219 3.254 1.00 0.29 C ATOM 1037 CG2 VAL A 69 1.163 -5.051 5.440 1.00 0.35 C ATOM 0 H VAL A 69 1.857 -2.911 5.837 1.00 0.27 H new ATOM 0 HA VAL A 69 0.152 -2.279 3.708 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.062 -4.867 3.686 1.00 0.28 H new ATOM 0 HG11 VAL A 69 2.273 -5.219 3.003 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.615 -3.702 2.344 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.719 -3.661 3.738 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.546 -6.036 5.173 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.945 -4.482 5.943 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.309 -5.163 6.108 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.272 -3.573 6.396 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.523 -3.799 7.077 1.00 0.30 C ATOM 1049 C GLY A 70 -3.354 -2.543 7.201 1.00 0.28 C ATOM 1050 O GLY A 70 -4.559 -2.569 6.925 1.00 0.30 O ATOM 0 H GLY A 70 -0.448 -3.807 6.949 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.094 -4.556 6.539 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.324 -4.198 8.072 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.732 -1.440 7.598 1.00 0.29 N ATOM 1055 CA ASP A 71 -3.452 -0.167 7.704 1.00 0.32 C ATOM 1056 C ASP A 71 -3.795 0.387 6.360 1.00 0.27 C ATOM 1057 O ASP A 71 -4.840 1.012 6.211 1.00 0.29 O ATOM 1058 CB ASP A 71 -2.721 0.881 8.516 1.00 0.46 C ATOM 1059 CG ASP A 71 -2.899 0.746 10.003 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.208 -0.089 10.623 1.00 1.79 O ATOM 1061 OD2 ASP A 71 -3.766 1.420 10.575 1.00 1.19 O ATOM 0 H ASP A 71 -1.745 -1.395 7.850 1.00 0.29 H new ATOM 0 HA ASP A 71 -4.369 -0.407 8.241 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -1.658 0.828 8.283 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -3.066 1.868 8.209 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.915 0.172 5.372 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.203 0.577 4.001 1.00 0.26 C ATOM 1068 C ALA A 72 -4.520 -0.052 3.592 1.00 0.25 C ATOM 1069 O ALA A 72 -5.481 0.655 3.295 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.083 0.152 3.062 1.00 0.29 C ATOM 0 H ALA A 72 -2.008 -0.276 5.501 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.275 1.663 3.941 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.322 0.466 2.046 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.149 0.618 3.376 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -1.975 -0.932 3.091 1.00 0.29 H new ATOM 1076 N THR A 73 -4.561 -1.384 3.642 1.00 0.25 N ATOM 1077 CA THR A 73 -5.761 -2.161 3.456 1.00 0.26 C ATOM 1078 C THR A 73 -6.929 -1.624 4.305 1.00 0.28 C ATOM 1079 O THR A 73 -7.981 -1.417 3.783 1.00 0.31 O ATOM 1080 CB THR A 73 -5.468 -3.594 3.879 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.341 -4.057 3.143 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.667 -4.485 3.614 1.00 0.28 C ATOM 0 H THR A 73 -3.734 -1.955 3.818 1.00 0.25 H new ATOM 0 HA THR A 73 -6.053 -2.102 2.407 1.00 0.26 H new ATOM 0 HB THR A 73 -5.257 -3.626 4.948 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.519 -3.820 3.620 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.438 -5.505 3.923 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.524 -4.119 4.179 1.00 0.28 H new ATOM 0 HG23 THR A 73 -6.902 -4.472 2.550 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.722 -1.433 5.606 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.753 -0.898 6.521 1.00 0.34 C ATOM 1092 C LYS A 74 -8.385 0.397 5.975 1.00 0.31 C ATOM 1093 O LYS A 74 -9.611 0.569 6.016 1.00 0.37 O ATOM 1094 CB LYS A 74 -7.140 -0.657 7.921 1.00 0.41 C ATOM 1095 CG LYS A 74 -8.016 0.129 8.898 1.00 0.58 C ATOM 1096 CD LYS A 74 -9.329 -0.566 9.208 1.00 1.60 C ATOM 1097 CE LYS A 74 -10.201 0.328 10.067 1.00 2.24 C ATOM 1098 NZ LYS A 74 -11.492 -0.298 10.403 1.00 2.93 N ATOM 0 H LYS A 74 -5.836 -1.642 6.066 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.550 -1.638 6.601 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.906 -1.624 8.367 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -6.196 -0.126 7.798 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.466 0.285 9.826 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -8.223 1.114 8.480 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -9.848 -0.811 8.281 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -9.138 -1.507 9.725 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -9.670 0.573 10.986 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -10.381 1.266 9.543 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -12.051 0.353 10.991 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -12.014 -0.509 9.528 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -11.324 -1.180 10.927 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.559 1.260 5.425 1.00 0.26 N ATOM 1113 CA TYR A 75 -8.007 2.525 4.905 1.00 0.25 C ATOM 1114 C TYR A 75 -8.831 2.255 3.679 1.00 0.23 C ATOM 1115 O TYR A 75 -9.959 2.663 3.597 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.811 3.420 4.546 1.00 0.29 C ATOM 1117 CG TYR A 75 -7.174 4.853 4.202 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.512 5.194 2.908 1.00 0.36 C ATOM 1119 CD2 TYR A 75 -7.178 5.860 5.165 1.00 0.41 C ATOM 1120 CE1 TYR A 75 -7.841 6.486 2.573 1.00 0.42 C ATOM 1121 CE2 TYR A 75 -7.506 7.162 4.830 1.00 0.47 C ATOM 1122 CZ TYR A 75 -7.839 7.485 3.618 1.00 0.45 C ATOM 1123 OH TYR A 75 -8.145 8.759 3.180 1.00 0.53 O ATOM 0 H TYR A 75 -6.556 1.100 5.328 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.599 3.046 5.658 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.115 3.427 5.385 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.285 2.979 3.699 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -7.518 4.431 2.144 1.00 0.36 H new ATOM 0 HD2 TYR A 75 -6.922 5.621 6.187 1.00 0.41 H new ATOM 0 HE1 TYR A 75 -8.094 6.748 1.556 1.00 0.42 H new ATOM 0 HE2 TYR A 75 -7.484 7.926 5.593 1.00 0.47 H new ATOM 0 HH TYR A 75 -7.848 9.414 3.846 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.247 1.528 2.765 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.865 1.125 1.524 1.00 0.23 C ATOM 1135 C ILE A 76 -10.188 0.419 1.789 1.00 0.24 C ATOM 1136 O ILE A 76 -11.202 0.826 1.280 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.918 0.191 0.761 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.609 0.928 0.501 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.556 -0.242 -0.560 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.480 0.044 0.063 1.00 0.25 C ATOM 0 H ILE A 76 -7.291 1.186 2.865 1.00 0.22 H new ATOM 0 HA ILE A 76 -9.063 2.013 0.924 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.724 -0.703 1.354 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.778 1.687 -0.263 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.313 1.451 1.410 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.875 -0.905 -1.093 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.490 -0.767 -0.358 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.759 0.637 -1.171 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.587 0.648 -0.100 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.279 -0.699 0.835 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.751 -0.460 -0.864 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.150 -0.615 2.605 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.322 -1.427 2.970 1.00 0.29 C ATOM 1154 C LEU A 77 -12.497 -0.553 3.388 1.00 0.34 C ATOM 1155 O LEU A 77 -13.609 -0.693 2.877 1.00 0.43 O ATOM 1156 CB LEU A 77 -10.948 -2.357 4.140 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.057 -3.245 4.707 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -12.516 -4.266 3.688 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -11.596 -3.917 5.986 1.00 1.15 C ATOM 0 H LEU A 77 -9.289 -0.932 3.050 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.619 -2.007 2.096 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.133 -3.002 3.812 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.560 -1.741 4.951 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.912 -2.612 4.943 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -13.304 -4.882 4.120 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -12.899 -3.753 2.806 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.676 -4.899 3.403 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -12.397 -4.545 6.376 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -10.721 -4.532 5.779 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -11.339 -3.157 6.724 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.216 0.377 4.255 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.252 1.217 4.851 1.00 0.39 C ATOM 1173 C ASP A 78 -13.611 2.418 3.975 1.00 0.41 C ATOM 1174 O ASP A 78 -14.769 2.813 3.889 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.797 1.692 6.241 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.810 2.573 6.940 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.811 2.043 7.470 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -13.623 3.808 6.976 1.00 0.64 O ATOM 0 H ASP A 78 -11.271 0.585 4.577 1.00 0.32 H new ATOM 0 HA ASP A 78 -14.153 0.610 4.941 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.593 0.822 6.865 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.860 2.239 6.140 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.633 2.947 3.292 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.775 4.203 2.543 1.00 0.43 C ATOM 1185 C HIS A 79 -13.088 4.039 1.057 1.00 0.51 C ATOM 1186 O HIS A 79 -13.358 5.031 0.383 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.493 5.035 2.683 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.320 5.740 3.990 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.487 7.085 4.133 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -10.921 5.289 5.202 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.196 7.441 5.357 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.850 6.373 6.029 1.00 1.52 N ATOM 0 H HIS A 79 -11.704 2.531 3.228 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.638 4.702 2.984 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.637 4.379 2.528 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -11.474 5.777 1.885 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.700 4.265 5.465 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.235 8.447 5.748 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.573 6.353 7.010 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.053 2.827 0.543 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.211 2.620 -0.903 1.00 0.55 C ATOM 1203 C GLN A 80 -14.607 2.878 -1.423 1.00 0.62 C ATOM 1204 O GLN A 80 -15.566 3.055 -0.658 1.00 0.89 O ATOM 1205 CB GLN A 80 -12.741 1.256 -1.335 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.437 0.116 -0.646 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.879 -1.177 -1.100 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -13.374 -1.776 -2.032 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.834 -1.600 -0.470 1.00 0.51 N ATOM 0 H GLN A 80 -12.919 1.974 1.086 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.569 3.377 -1.353 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -12.886 1.158 -2.411 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -11.670 1.178 -1.150 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -13.322 0.210 0.434 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.506 0.153 -0.857 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.454 -1.061 0.308 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -11.388 -2.473 -0.751 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.716 2.838 -2.724 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.933 3.149 -3.403 1.00 0.96 C ATOM 1220 C ALA A 81 -16.466 1.920 -4.100 1.00 1.47 C ATOM 1221 O ALA A 81 -17.428 1.317 -3.605 1.00 1.72 O ATOM 1222 CB ALA A 81 -15.720 4.272 -4.394 1.00 1.11 C ATOM 1223 OXT ALA A 81 -15.897 1.516 -5.133 1.00 2.36 O ATOM 0 H ALA A 81 -13.948 2.584 -3.345 1.00 0.68 H new ATOM 0 HA ALA A 81 -16.667 3.481 -2.668 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -16.659 4.493 -4.901 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -15.373 5.161 -3.867 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -14.973 3.972 -5.129 1.00 1.11 H new TER 1229 ALA A 81 HETATM 1230 C1 SHW A 101 3.893 5.377 5.140 1.00 0.93 C HETATM 1231 O1 SHW A 101 4.343 4.663 6.067 1.00 1.70 O HETATM 1232 S1 SHW A 101 3.569 7.089 5.303 1.00 1.36 S HETATM 1233 C2 SHW A 101 3.526 4.749 3.784 1.00 0.71 C HETATM 1234 C3 SHW A 101 2.432 3.659 3.920 1.00 0.77 C HETATM 1235 O3 SHW A 101 2.872 2.629 4.822 1.00 1.17 O HETATM 1236 C4 SHW A 101 2.102 3.025 2.569 1.00 0.78 C HETATM 1237 C5 SHW A 101 1.562 3.980 1.529 1.00 0.80 C HETATM 1238 C6 SHW A 101 1.154 3.262 0.258 1.00 0.80 C HETATM 1239 C7 SHW A 101 0.019 2.289 0.519 1.00 0.89 C HETATM 1240 C8 SHW A 101 -0.366 1.614 -0.764 1.00 0.85 C HETATM 1241 O23 SHW A 101 12.555 10.868 0.072 1.00 2.15 O HETATM 1242 P24 SHW A 101 11.525 10.165 0.896 1.00 1.48 P HETATM 1243 O26 SHW A 101 11.889 9.607 2.216 1.00 2.11 O HETATM 1244 O27 SHW A 101 10.307 11.126 1.135 1.00 1.55 O HETATM 1245 C28 SHW A 101 9.643 11.693 -0.045 1.00 2.06 C HETATM 1246 C29 SHW A 101 8.393 12.505 0.341 1.00 2.78 C HETATM 1247 C30 SHW A 101 8.869 13.786 0.984 1.00 3.46 C HETATM 1248 C31 SHW A 101 7.593 12.837 -0.924 1.00 3.50 C HETATM 1249 C32 SHW A 101 7.446 11.729 1.367 1.00 2.71 C HETATM 1250 O33 SHW A 101 6.185 12.388 1.423 1.00 3.03 O HETATM 1251 C34 SHW A 101 7.170 10.285 0.957 1.00 2.54 C HETATM 1252 O35 SHW A 101 6.104 9.983 0.443 1.00 2.73 O HETATM 1253 N36 SHW A 101 8.120 9.421 1.195 1.00 2.45 N HETATM 1254 C37 SHW A 101 8.052 8.006 0.879 1.00 2.39 C HETATM 1255 C38 SHW A 101 8.800 7.100 1.879 1.00 2.30 C HETATM 1256 C39 SHW A 101 8.063 6.880 3.197 1.00 1.73 C HETATM 1257 O40 SHW A 101 8.562 6.205 4.113 1.00 2.01 O HETATM 1258 N41 SHW A 101 6.872 7.438 3.272 1.00 1.26 N HETATM 1259 C42 SHW A 101 6.010 7.343 4.408 1.00 1.07 C HETATM 1260 C43 SHW A 101 4.583 7.660 4.039 1.00 1.20 C HETATM 0 HO33 SHW A 101 5.475 11.725 1.551 1.00 3.03 H new HETATM 0 HN41 SHW A 101 6.544 7.972 2.467 1.00 1.26 H new HETATM 0 HN36 SHW A 101 8.973 9.766 1.636 1.00 2.45 H new HETATM 0 H43A SHW A 101 4.319 7.185 3.094 1.00 1.20 H new HETATM 0 H42A SHW A 101 6.065 6.338 4.826 1.00 1.07 H new HETATM 0 H38A SHW A 101 8.980 6.132 1.411 1.00 2.30 H new HETATM 0 H37A SHW A 101 7.006 7.703 0.843 1.00 2.39 H new HETATM 0 H31B SHW A 101 8.213 13.423 -1.603 1.00 3.50 H new HETATM 0 H31A SHW A 101 7.290 11.913 -1.416 1.00 3.50 H new HETATM 0 H30B SHW A 101 9.460 13.551 1.869 1.00 3.46 H new HETATM 0 H30A SHW A 101 9.482 14.343 0.275 1.00 3.46 H new HETATM 0 H28A SHW A 101 10.342 12.334 -0.583 1.00 2.06 H new HETATM 0 HO3 SHW A 101 3.588 2.978 5.392 1.00 1.17 H new HETATM 0 H8B SHW A 101 -0.689 2.363 -1.487 1.00 0.85 H new HETATM 0 H8A SHW A 101 0.492 1.072 -1.162 1.00 0.85 H new HETATM 0 H8 SHW A 101 -1.181 0.915 -0.577 1.00 0.85 H new HETATM 0 H7A SHW A 101 0.325 1.546 1.256 1.00 0.89 H new HETATM 0 H7 SHW A 101 -0.838 2.817 0.936 1.00 0.89 H new HETATM 0 H6A SHW A 101 0.847 3.991 -0.492 1.00 0.80 H new HETATM 0 H6 SHW A 101 2.010 2.725 -0.151 1.00 0.80 H new HETATM 0 H5A SHW A 101 0.703 4.512 1.937 1.00 0.80 H new HETATM 0 H5 SHW A 101 2.319 4.728 1.296 1.00 0.80 H new HETATM 0 H4A SHW A 101 3.003 2.555 2.176 1.00 0.78 H new HETATM 0 H43 SHW A 101 4.454 8.734 3.902 1.00 1.20 H new HETATM 0 H42 SHW A 101 6.349 8.030 5.183 1.00 1.07 H new HETATM 0 H4 SHW A 101 1.371 2.232 2.726 1.00 0.78 H new HETATM 0 H38 SHW A 101 9.775 7.539 2.090 1.00 2.30 H new HETATM 0 H37 SHW A 101 8.464 7.847 -0.117 1.00 2.39 H new HETATM 0 H32 SHW A 101 7.966 11.726 2.325 1.00 2.71 H new HETATM 0 H31 SHW A 101 6.707 13.412 -0.654 1.00 3.50 H new HETATM 0 H30 SHW A 101 8.009 14.390 1.272 1.00 3.46 H new HETATM 0 H3 SHW A 101 1.535 4.141 4.308 1.00 0.77 H new HETATM 0 H2A SHW A 101 3.177 5.529 3.107 1.00 0.71 H new HETATM 0 H28 SHW A 101 9.360 10.889 -0.725 1.00 2.06 H new HETATM 0 H2 SHW A 101 4.418 4.312 3.335 1.00 0.71 H new