USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 TYR OH : rot -155:sc= 0.274 USER MOD Set 1.2: A 79 HIS : no HE2:sc= 1.19 K(o=1.5,f=-3.9!) USER MOD Single : A 1 ALA N :NH3+ 178:sc= 0.963 (180deg=0.952) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.174 K(o=-0.17,f=-0.69) USER MOD Single : A 16 ASN : amide:sc= 1.2 K(o=1.2,f=-0.078) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -0.0695 (180deg=-0.386) USER MOD Single : A 30 LYS NZ :NH3+ -110:sc= 0.657 (180deg=-0.0725) USER MOD Single : A 31 SER OG : rot -140:sc= 0.888 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -130:sc= -0.377 (180deg=-5.65!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0101) USER MOD Single : A 65 ASN : amide:sc= -0.879 K(o=-0.88,f=-0.014) USER MOD Single : A 67 LYS NZ :NH3+ -138:sc= 1.09 (180deg=0.838) USER MOD Single : A 68 THR OG1 : rot -59:sc= 1.37 USER MOD Single : A 73 THR OG1 : rot -86:sc= 1.23 USER MOD Single : A 74 LYS NZ :NH3+ -140:sc= 0.0985 (180deg=-0.226) USER MOD Single : A 80 GLN : amide:sc= -5.37! C(o=-5.4!,f=-12!) USER MOD Single : A 101 SXO O33 : rot 113:sc= 0.0845 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.038 6.733 -5.984 1.00 2.17 N ATOM 2 CA ALA A 1 10.468 7.082 -4.635 1.00 1.67 C ATOM 3 C ALA A 1 9.744 8.344 -4.208 1.00 1.37 C ATOM 4 O ALA A 1 9.886 9.391 -4.842 1.00 1.65 O ATOM 5 CB ALA A 1 11.978 7.280 -4.581 1.00 2.09 C ATOM 0 H1 ALA A 1 10.552 5.887 -6.304 1.00 2.17 H new ATOM 0 H2 ALA A 1 9.016 6.538 -5.983 1.00 2.17 H new ATOM 0 H3 ALA A 1 10.239 7.525 -6.628 1.00 2.17 H new ATOM 0 HA ALA A 1 10.222 6.269 -3.951 1.00 1.67 H new ATOM 0 HB1 ALA A 1 12.275 7.540 -3.565 1.00 2.09 H new ATOM 0 HB2 ALA A 1 12.477 6.358 -4.880 1.00 2.09 H new ATOM 0 HB3 ALA A 1 12.264 8.084 -5.259 1.00 2.09 H new ATOM 13 N ALA A 2 8.959 8.240 -3.161 1.00 1.12 N ATOM 14 CA ALA A 2 8.153 9.329 -2.688 1.00 0.91 C ATOM 15 C ALA A 2 8.158 9.336 -1.172 1.00 0.87 C ATOM 16 O ALA A 2 8.687 8.405 -0.554 1.00 1.07 O ATOM 17 CB ALA A 2 6.739 9.193 -3.229 1.00 0.92 C ATOM 0 H ALA A 2 8.865 7.386 -2.612 1.00 1.12 H new ATOM 0 HA ALA A 2 8.563 10.275 -3.041 1.00 0.91 H new ATOM 0 HB1 ALA A 2 6.130 10.022 -2.868 1.00 0.92 H new ATOM 0 HB2 ALA A 2 6.763 9.209 -4.319 1.00 0.92 H new ATOM 0 HB3 ALA A 2 6.308 8.251 -2.889 1.00 0.92 H new ATOM 23 N THR A 3 7.612 10.361 -0.573 1.00 0.76 N ATOM 24 CA THR A 3 7.580 10.434 0.866 1.00 0.76 C ATOM 25 C THR A 3 6.206 9.943 1.392 1.00 0.56 C ATOM 26 O THR A 3 5.324 9.689 0.592 1.00 0.48 O ATOM 27 CB THR A 3 7.975 11.864 1.362 1.00 0.97 C ATOM 28 OG1 THR A 3 9.104 12.323 0.589 1.00 1.45 O ATOM 29 CG2 THR A 3 8.402 11.871 2.827 1.00 1.57 C ATOM 0 H THR A 3 7.186 11.153 -1.054 1.00 0.76 H new ATOM 0 HA THR A 3 8.330 9.763 1.286 1.00 0.76 H new ATOM 0 HB THR A 3 7.100 12.503 1.246 1.00 0.97 H new ATOM 0 HG1 THR A 3 9.362 13.220 0.888 1.00 1.45 H new ATOM 0 HG21 THR A 3 8.666 12.886 3.124 1.00 1.57 H new ATOM 0 HG22 THR A 3 7.580 11.514 3.447 1.00 1.57 H new ATOM 0 HG23 THR A 3 9.265 11.218 2.958 1.00 1.57 H new ATOM 37 N GLN A 4 6.037 9.865 2.720 1.00 0.58 N ATOM 38 CA GLN A 4 4.874 9.270 3.399 1.00 0.52 C ATOM 39 C GLN A 4 3.506 9.553 2.763 1.00 0.49 C ATOM 40 O GLN A 4 2.815 8.613 2.383 1.00 0.51 O ATOM 41 CB GLN A 4 4.850 9.713 4.854 1.00 0.65 C ATOM 42 CG GLN A 4 3.722 9.117 5.665 1.00 1.14 C ATOM 43 CD GLN A 4 3.679 9.640 7.074 1.00 1.21 C ATOM 44 OE1 GLN A 4 4.060 10.788 7.347 1.00 1.64 O ATOM 45 NE2 GLN A 4 3.233 8.818 7.974 1.00 1.76 N ATOM 0 H GLN A 4 6.730 10.227 3.375 1.00 0.58 H new ATOM 0 HA GLN A 4 5.017 8.194 3.300 1.00 0.52 H new ATOM 0 HB2 GLN A 4 5.798 9.445 5.319 1.00 0.65 H new ATOM 0 HB3 GLN A 4 4.774 10.800 4.890 1.00 0.65 H new ATOM 0 HG2 GLN A 4 2.773 9.332 5.173 1.00 1.14 H new ATOM 0 HG3 GLN A 4 3.830 8.033 5.688 1.00 1.14 H new ATOM 0 HE21 GLN A 4 2.930 7.882 7.704 1.00 1.76 H new ATOM 0 HE22 GLN A 4 3.186 9.108 8.951 1.00 1.76 H new ATOM 54 N GLU A 5 3.119 10.811 2.604 1.00 0.53 N ATOM 55 CA GLU A 5 1.791 11.078 2.086 1.00 0.58 C ATOM 56 C GLU A 5 1.701 10.792 0.594 1.00 0.53 C ATOM 57 O GLU A 5 0.676 10.302 0.124 1.00 0.60 O ATOM 58 CB GLU A 5 1.272 12.470 2.443 1.00 0.72 C ATOM 59 CG GLU A 5 2.021 13.608 1.818 1.00 1.48 C ATOM 60 CD GLU A 5 1.424 14.944 2.148 1.00 2.18 C ATOM 61 OE1 GLU A 5 0.482 15.382 1.446 1.00 3.05 O ATOM 62 OE2 GLU A 5 1.865 15.586 3.119 1.00 2.49 O ATOM 0 H GLU A 5 3.684 11.633 2.818 1.00 0.53 H new ATOM 0 HA GLU A 5 1.122 10.380 2.590 1.00 0.58 H new ATOM 0 HB2 GLU A 5 0.225 12.538 2.146 1.00 0.72 H new ATOM 0 HB3 GLU A 5 1.304 12.586 3.526 1.00 0.72 H new ATOM 0 HG2 GLU A 5 3.057 13.584 2.155 1.00 1.48 H new ATOM 0 HG3 GLU A 5 2.035 13.478 0.736 1.00 1.48 H new ATOM 69 N GLU A 6 2.789 11.041 -0.139 1.00 0.50 N ATOM 70 CA GLU A 6 2.825 10.723 -1.560 1.00 0.50 C ATOM 71 C GLU A 6 2.750 9.211 -1.735 1.00 0.42 C ATOM 72 O GLU A 6 2.166 8.715 -2.698 1.00 0.43 O ATOM 73 CB GLU A 6 4.088 11.256 -2.235 1.00 0.59 C ATOM 74 CG GLU A 6 4.255 12.762 -2.214 1.00 1.06 C ATOM 75 CD GLU A 6 3.090 13.498 -2.815 1.00 1.75 C ATOM 76 OE1 GLU A 6 2.846 13.372 -4.038 1.00 2.16 O ATOM 77 OE2 GLU A 6 2.417 14.251 -2.083 1.00 2.53 O ATOM 0 H GLU A 6 3.645 11.457 0.227 1.00 0.50 H new ATOM 0 HA GLU A 6 1.971 11.205 -2.035 1.00 0.50 H new ATOM 0 HB2 GLU A 6 4.955 10.805 -1.751 1.00 0.59 H new ATOM 0 HB3 GLU A 6 4.092 10.922 -3.273 1.00 0.59 H new ATOM 0 HG2 GLU A 6 4.391 13.091 -1.184 1.00 1.06 H new ATOM 0 HG3 GLU A 6 5.162 13.028 -2.756 1.00 1.06 H new ATOM 84 N ILE A 7 3.346 8.494 -0.782 1.00 0.36 N ATOM 85 CA ILE A 7 3.293 7.050 -0.736 1.00 0.33 C ATOM 86 C ILE A 7 1.838 6.595 -0.563 1.00 0.30 C ATOM 87 O ILE A 7 1.336 5.807 -1.354 1.00 0.30 O ATOM 88 CB ILE A 7 4.163 6.465 0.426 1.00 0.36 C ATOM 89 CG1 ILE A 7 5.654 6.721 0.186 1.00 0.40 C ATOM 90 CG2 ILE A 7 3.911 4.974 0.613 1.00 0.40 C ATOM 91 CD1 ILE A 7 6.181 6.163 -1.115 1.00 0.45 C ATOM 0 H ILE A 7 3.880 8.911 -0.020 1.00 0.36 H new ATOM 0 HA ILE A 7 3.699 6.675 -1.676 1.00 0.33 H new ATOM 0 HB ILE A 7 3.866 6.980 1.340 1.00 0.36 H new ATOM 0 HG12 ILE A 7 5.833 7.796 0.205 1.00 0.40 H new ATOM 0 HG13 ILE A 7 6.222 6.288 1.010 1.00 0.40 H new ATOM 0 HG21 ILE A 7 4.531 4.600 1.428 1.00 0.40 H new ATOM 0 HG22 ILE A 7 2.860 4.810 0.852 1.00 0.40 H new ATOM 0 HG23 ILE A 7 4.161 4.445 -0.306 1.00 0.40 H new ATOM 0 HD11 ILE A 7 7.244 6.389 -1.204 1.00 0.45 H new ATOM 0 HD12 ILE A 7 6.037 5.083 -1.132 1.00 0.45 H new ATOM 0 HD13 ILE A 7 5.643 6.614 -1.949 1.00 0.45 H new ATOM 103 N VAL A 8 1.169 7.108 0.483 1.00 0.31 N ATOM 104 CA VAL A 8 -0.241 6.762 0.765 1.00 0.35 C ATOM 105 C VAL A 8 -1.112 7.055 -0.465 1.00 0.34 C ATOM 106 O VAL A 8 -1.905 6.207 -0.896 1.00 0.36 O ATOM 107 CB VAL A 8 -0.815 7.559 1.975 1.00 0.45 C ATOM 108 CG1 VAL A 8 -2.207 7.098 2.282 1.00 0.57 C ATOM 109 CG2 VAL A 8 0.025 7.392 3.204 1.00 0.49 C ATOM 0 H VAL A 8 1.578 7.763 1.149 1.00 0.31 H new ATOM 0 HA VAL A 8 -0.261 5.700 1.009 1.00 0.35 H new ATOM 0 HB VAL A 8 -0.815 8.612 1.693 1.00 0.45 H new ATOM 0 HG11 VAL A 8 -2.598 7.661 3.129 1.00 0.57 H new ATOM 0 HG12 VAL A 8 -2.844 7.260 1.413 1.00 0.57 H new ATOM 0 HG13 VAL A 8 -2.193 6.036 2.528 1.00 0.57 H new ATOM 0 HG21 VAL A 8 -0.411 7.964 4.023 1.00 0.49 H new ATOM 0 HG22 VAL A 8 0.064 6.338 3.478 1.00 0.49 H new ATOM 0 HG23 VAL A 8 1.034 7.753 3.007 1.00 0.49 H new ATOM 119 N ALA A 9 -0.947 8.247 -1.021 1.00 0.37 N ATOM 120 CA ALA A 9 -1.684 8.655 -2.209 1.00 0.41 C ATOM 121 C ALA A 9 -1.382 7.724 -3.382 1.00 0.37 C ATOM 122 O ALA A 9 -2.268 7.390 -4.151 1.00 0.43 O ATOM 123 CB ALA A 9 -1.354 10.087 -2.569 1.00 0.48 C ATOM 0 H ALA A 9 -0.304 8.954 -0.665 1.00 0.37 H new ATOM 0 HA ALA A 9 -2.750 8.589 -1.989 1.00 0.41 H new ATOM 0 HB1 ALA A 9 -1.913 10.376 -3.459 1.00 0.48 H new ATOM 0 HB2 ALA A 9 -1.625 10.742 -1.741 1.00 0.48 H new ATOM 0 HB3 ALA A 9 -0.286 10.176 -2.767 1.00 0.48 H new ATOM 129 N GLY A 10 -0.134 7.271 -3.463 1.00 0.33 N ATOM 130 CA GLY A 10 0.286 6.366 -4.513 1.00 0.34 C ATOM 131 C GLY A 10 -0.383 5.025 -4.376 1.00 0.31 C ATOM 132 O GLY A 10 -0.762 4.407 -5.362 1.00 0.37 O ATOM 0 H GLY A 10 0.604 7.522 -2.806 1.00 0.33 H new ATOM 0 HA2 GLY A 10 0.047 6.797 -5.485 1.00 0.34 H new ATOM 0 HA3 GLY A 10 1.368 6.241 -4.477 1.00 0.34 H new ATOM 136 N LEU A 11 -0.526 4.586 -3.143 1.00 0.26 N ATOM 137 CA LEU A 11 -1.222 3.356 -2.831 1.00 0.25 C ATOM 138 C LEU A 11 -2.652 3.473 -3.318 1.00 0.23 C ATOM 139 O LEU A 11 -3.168 2.597 -4.024 1.00 0.24 O ATOM 140 CB LEU A 11 -1.216 3.119 -1.317 1.00 0.28 C ATOM 141 CG LEU A 11 0.149 2.901 -0.663 1.00 0.30 C ATOM 142 CD1 LEU A 11 0.012 2.897 0.849 1.00 0.33 C ATOM 143 CD2 LEU A 11 0.753 1.589 -1.132 1.00 0.32 C ATOM 0 H LEU A 11 -0.161 5.075 -2.326 1.00 0.26 H new ATOM 0 HA LEU A 11 -0.724 2.519 -3.320 1.00 0.25 H new ATOM 0 HB2 LEU A 11 -1.691 3.974 -0.837 1.00 0.28 H new ATOM 0 HB3 LEU A 11 -1.838 2.249 -1.106 1.00 0.28 H new ATOM 0 HG LEU A 11 0.809 3.718 -0.956 1.00 0.30 H new ATOM 0 HD11 LEU A 11 0.991 2.741 1.303 1.00 0.33 H new ATOM 0 HD12 LEU A 11 -0.393 3.853 1.180 1.00 0.33 H new ATOM 0 HD13 LEU A 11 -0.660 2.094 1.151 1.00 0.33 H new ATOM 0 HD21 LEU A 11 1.725 1.446 -0.659 1.00 0.32 H new ATOM 0 HD22 LEU A 11 0.092 0.766 -0.859 1.00 0.32 H new ATOM 0 HD23 LEU A 11 0.877 1.612 -2.215 1.00 0.32 H new ATOM 155 N ALA A 12 -3.259 4.599 -2.997 1.00 0.23 N ATOM 156 CA ALA A 12 -4.621 4.876 -3.368 1.00 0.23 C ATOM 157 C ALA A 12 -4.790 5.005 -4.871 1.00 0.21 C ATOM 158 O ALA A 12 -5.866 4.761 -5.373 1.00 0.24 O ATOM 159 CB ALA A 12 -5.132 6.108 -2.666 1.00 0.28 C ATOM 0 H ALA A 12 -2.813 5.348 -2.468 1.00 0.23 H new ATOM 0 HA ALA A 12 -5.218 4.022 -3.047 1.00 0.23 H new ATOM 0 HB1 ALA A 12 -6.164 6.295 -2.964 1.00 0.28 H new ATOM 0 HB2 ALA A 12 -5.088 5.957 -1.587 1.00 0.28 H new ATOM 0 HB3 ALA A 12 -4.515 6.964 -2.938 1.00 0.28 H new ATOM 165 N GLU A 13 -3.718 5.362 -5.584 1.00 0.24 N ATOM 166 CA GLU A 13 -3.753 5.473 -7.041 1.00 0.29 C ATOM 167 C GLU A 13 -4.172 4.155 -7.643 1.00 0.28 C ATOM 168 O GLU A 13 -5.072 4.096 -8.487 1.00 0.37 O ATOM 169 CB GLU A 13 -2.394 5.895 -7.624 1.00 0.42 C ATOM 170 CG GLU A 13 -1.981 7.333 -7.345 1.00 0.94 C ATOM 171 CD GLU A 13 -0.622 7.664 -7.933 1.00 1.53 C ATOM 172 OE1 GLU A 13 -0.455 7.588 -9.170 1.00 1.55 O ATOM 173 OE2 GLU A 13 0.320 7.984 -7.174 1.00 2.48 O ATOM 0 H GLU A 13 -2.811 5.580 -5.171 1.00 0.24 H new ATOM 0 HA GLU A 13 -4.476 6.249 -7.292 1.00 0.29 H new ATOM 0 HB2 GLU A 13 -1.626 5.231 -7.227 1.00 0.42 H new ATOM 0 HB3 GLU A 13 -2.419 5.745 -8.703 1.00 0.42 H new ATOM 0 HG2 GLU A 13 -2.728 8.010 -7.758 1.00 0.94 H new ATOM 0 HG3 GLU A 13 -1.960 7.501 -6.268 1.00 0.94 H new ATOM 180 N ILE A 14 -3.565 3.088 -7.181 1.00 0.24 N ATOM 181 CA ILE A 14 -3.908 1.804 -7.702 1.00 0.28 C ATOM 182 C ILE A 14 -5.142 1.242 -6.964 1.00 0.25 C ATOM 183 O ILE A 14 -6.014 0.650 -7.581 1.00 0.32 O ATOM 184 CB ILE A 14 -2.730 0.760 -7.719 1.00 0.35 C ATOM 185 CG1 ILE A 14 -1.470 1.269 -8.462 1.00 0.43 C ATOM 186 CG2 ILE A 14 -3.188 -0.522 -8.377 1.00 0.42 C ATOM 187 CD1 ILE A 14 -0.611 2.250 -7.692 1.00 0.44 C ATOM 0 H ILE A 14 -2.845 3.090 -6.458 1.00 0.24 H new ATOM 0 HA ILE A 14 -4.147 1.965 -8.753 1.00 0.28 H new ATOM 0 HB ILE A 14 -2.456 0.594 -6.677 1.00 0.35 H new ATOM 0 HG12 ILE A 14 -0.856 0.409 -8.732 1.00 0.43 H new ATOM 0 HG13 ILE A 14 -1.784 1.741 -9.393 1.00 0.43 H new ATOM 0 HG21 ILE A 14 -2.368 -1.240 -8.385 1.00 0.42 H new ATOM 0 HG22 ILE A 14 -4.028 -0.937 -7.820 1.00 0.42 H new ATOM 0 HG23 ILE A 14 -3.499 -0.315 -9.401 1.00 0.42 H new ATOM 0 HD11 ILE A 14 0.244 2.542 -8.302 1.00 0.44 H new ATOM 0 HD12 ILE A 14 -1.200 3.133 -7.445 1.00 0.44 H new ATOM 0 HD13 ILE A 14 -0.258 1.781 -6.774 1.00 0.44 H new ATOM 199 N VAL A 15 -5.263 1.494 -5.650 1.00 0.22 N ATOM 200 CA VAL A 15 -6.443 1.010 -4.897 1.00 0.22 C ATOM 201 C VAL A 15 -7.757 1.634 -5.465 1.00 0.22 C ATOM 202 O VAL A 15 -8.852 1.079 -5.345 1.00 0.25 O ATOM 203 CB VAL A 15 -6.337 1.216 -3.333 1.00 0.26 C ATOM 204 CG1 VAL A 15 -7.566 0.670 -2.619 1.00 0.30 C ATOM 205 CG2 VAL A 15 -5.116 0.512 -2.776 1.00 0.34 C ATOM 0 H VAL A 15 -4.583 2.014 -5.096 1.00 0.22 H new ATOM 0 HA VAL A 15 -6.471 -0.070 -5.045 1.00 0.22 H new ATOM 0 HB VAL A 15 -6.260 2.290 -3.161 1.00 0.26 H new ATOM 0 HG11 VAL A 15 -7.463 0.827 -1.545 1.00 0.30 H new ATOM 0 HG12 VAL A 15 -8.455 1.188 -2.977 1.00 0.30 H new ATOM 0 HG13 VAL A 15 -7.661 -0.397 -2.822 1.00 0.30 H new ATOM 0 HG21 VAL A 15 -5.066 0.669 -1.699 1.00 0.34 H new ATOM 0 HG22 VAL A 15 -5.185 -0.556 -2.985 1.00 0.34 H new ATOM 0 HG23 VAL A 15 -4.218 0.916 -3.244 1.00 0.34 H new ATOM 215 N ASN A 16 -7.615 2.767 -6.118 1.00 0.24 N ATOM 216 CA ASN A 16 -8.717 3.450 -6.792 1.00 0.30 C ATOM 217 C ASN A 16 -9.241 2.642 -7.973 1.00 0.34 C ATOM 218 O ASN A 16 -10.439 2.529 -8.160 1.00 0.43 O ATOM 219 CB ASN A 16 -8.278 4.848 -7.246 1.00 0.37 C ATOM 220 CG ASN A 16 -9.303 5.576 -8.090 1.00 0.50 C ATOM 221 OD1 ASN A 16 -9.266 5.525 -9.316 1.00 0.95 O ATOM 222 ND2 ASN A 16 -10.209 6.242 -7.454 1.00 0.48 N ATOM 0 H ASN A 16 -6.722 3.253 -6.201 1.00 0.24 H new ATOM 0 HA ASN A 16 -9.534 3.551 -6.077 1.00 0.30 H new ATOM 0 HB2 ASN A 16 -8.055 5.450 -6.365 1.00 0.37 H new ATOM 0 HB3 ASN A 16 -7.352 4.759 -7.815 1.00 0.37 H new ATOM 0 HD21 ASN A 16 -10.927 6.749 -7.972 1.00 0.48 H new ATOM 0 HD22 ASN A 16 -10.207 6.261 -6.434 1.00 0.48 H new ATOM 229 N GLU A 17 -8.358 2.048 -8.736 1.00 0.37 N ATOM 230 CA GLU A 17 -8.797 1.260 -9.876 1.00 0.48 C ATOM 231 C GLU A 17 -9.195 -0.147 -9.442 1.00 0.47 C ATOM 232 O GLU A 17 -10.103 -0.748 -10.008 1.00 0.60 O ATOM 233 CB GLU A 17 -7.746 1.247 -11.001 1.00 0.63 C ATOM 234 CG GLU A 17 -6.379 0.738 -10.594 1.00 1.05 C ATOM 235 CD GLU A 17 -5.375 0.834 -11.700 1.00 1.51 C ATOM 236 OE1 GLU A 17 -4.945 1.973 -12.029 1.00 1.70 O ATOM 237 OE2 GLU A 17 -4.977 -0.198 -12.251 1.00 2.11 O ATOM 0 H GLU A 17 -7.348 2.089 -8.599 1.00 0.37 H new ATOM 0 HA GLU A 17 -9.685 1.737 -10.291 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -8.118 0.630 -11.818 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -7.639 2.260 -11.390 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -6.024 1.308 -9.736 1.00 1.05 H new ATOM 0 HG3 GLU A 17 -6.463 -0.301 -10.274 1.00 1.05 H new ATOM 244 N ILE A 18 -8.533 -0.646 -8.406 1.00 0.39 N ATOM 245 CA ILE A 18 -8.817 -1.975 -7.865 1.00 0.43 C ATOM 246 C ILE A 18 -10.163 -1.969 -7.142 1.00 0.44 C ATOM 247 O ILE A 18 -11.060 -2.754 -7.457 1.00 0.53 O ATOM 248 CB ILE A 18 -7.703 -2.385 -6.845 1.00 0.44 C ATOM 249 CG1 ILE A 18 -6.334 -2.392 -7.519 1.00 0.52 C ATOM 250 CG2 ILE A 18 -7.989 -3.737 -6.197 1.00 0.50 C ATOM 251 CD1 ILE A 18 -6.239 -3.307 -8.721 1.00 0.71 C ATOM 0 H ILE A 18 -7.789 -0.148 -7.918 1.00 0.39 H new ATOM 0 HA ILE A 18 -8.844 -2.686 -8.691 1.00 0.43 H new ATOM 0 HB ILE A 18 -7.701 -1.639 -6.051 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -6.089 -1.376 -7.829 1.00 0.52 H new ATOM 0 HG13 ILE A 18 -5.583 -2.692 -6.788 1.00 0.52 H new ATOM 0 HG21 ILE A 18 -7.190 -3.981 -5.497 1.00 0.50 H new ATOM 0 HG22 ILE A 18 -8.938 -3.691 -5.663 1.00 0.50 H new ATOM 0 HG23 ILE A 18 -8.043 -4.506 -6.968 1.00 0.50 H new ATOM 0 HD11 ILE A 18 -5.235 -3.253 -9.141 1.00 0.71 H new ATOM 0 HD12 ILE A 18 -6.450 -4.332 -8.416 1.00 0.71 H new ATOM 0 HD13 ILE A 18 -6.964 -2.996 -9.473 1.00 0.71 H new ATOM 263 N ALA A 19 -10.309 -1.056 -6.219 1.00 0.40 N ATOM 264 CA ALA A 19 -11.495 -0.985 -5.415 1.00 0.46 C ATOM 265 C ALA A 19 -12.398 0.132 -5.883 1.00 0.45 C ATOM 266 O ALA A 19 -13.508 -0.118 -6.331 1.00 0.68 O ATOM 267 CB ALA A 19 -11.128 -0.825 -3.954 1.00 0.52 C ATOM 0 H ALA A 19 -9.611 -0.344 -6.005 1.00 0.40 H new ATOM 0 HA ALA A 19 -12.048 -1.918 -5.525 1.00 0.46 H new ATOM 0 HB1 ALA A 19 -12.037 -0.772 -3.354 1.00 0.52 H new ATOM 0 HB2 ALA A 19 -10.531 -1.678 -3.633 1.00 0.52 H new ATOM 0 HB3 ALA A 19 -10.552 0.091 -3.822 1.00 0.52 H new ATOM 273 N GLY A 20 -11.907 1.348 -5.839 1.00 0.44 N ATOM 274 CA GLY A 20 -12.740 2.469 -6.251 1.00 0.46 C ATOM 275 C GLY A 20 -12.724 3.630 -5.285 1.00 0.52 C ATOM 276 O GLY A 20 -13.504 4.562 -5.425 1.00 0.93 O ATOM 0 H GLY A 20 -10.965 1.590 -5.533 1.00 0.44 H new ATOM 0 HA2 GLY A 20 -12.406 2.817 -7.228 1.00 0.46 H new ATOM 0 HA3 GLY A 20 -13.766 2.122 -6.370 1.00 0.46 H new ATOM 280 N ILE A 21 -11.854 3.580 -4.296 1.00 0.38 N ATOM 281 CA ILE A 21 -11.764 4.661 -3.324 1.00 0.39 C ATOM 282 C ILE A 21 -11.088 5.903 -3.892 1.00 0.43 C ATOM 283 O ILE A 21 -10.241 5.799 -4.778 1.00 0.50 O ATOM 284 CB ILE A 21 -11.094 4.228 -1.980 1.00 0.39 C ATOM 285 CG1 ILE A 21 -9.812 3.376 -2.175 1.00 0.41 C ATOM 286 CG2 ILE A 21 -12.087 3.517 -1.102 1.00 0.60 C ATOM 287 CD1 ILE A 21 -8.616 4.105 -2.771 1.00 0.43 C ATOM 0 H ILE A 21 -11.202 2.811 -4.141 1.00 0.38 H new ATOM 0 HA ILE A 21 -12.797 4.921 -3.094 1.00 0.39 H new ATOM 0 HB ILE A 21 -10.771 5.144 -1.486 1.00 0.39 H new ATOM 0 HG12 ILE A 21 -9.519 2.968 -1.208 1.00 0.41 H new ATOM 0 HG13 ILE A 21 -10.055 2.530 -2.818 1.00 0.41 H new ATOM 0 HG21 ILE A 21 -11.604 3.223 -0.170 1.00 0.60 H new ATOM 0 HG22 ILE A 21 -12.921 4.183 -0.883 1.00 0.60 H new ATOM 0 HG23 ILE A 21 -12.456 2.629 -1.615 1.00 0.60 H new ATOM 0 HD11 ILE A 21 -7.778 3.415 -2.862 1.00 0.43 H new ATOM 0 HD12 ILE A 21 -8.878 4.489 -3.757 1.00 0.43 H new ATOM 0 HD13 ILE A 21 -8.334 4.934 -2.121 1.00 0.43 H new ATOM 299 N PRO A 22 -11.478 7.089 -3.418 1.00 0.52 N ATOM 300 CA PRO A 22 -10.850 8.338 -3.824 1.00 0.60 C ATOM 301 C PRO A 22 -9.380 8.375 -3.403 1.00 0.55 C ATOM 302 O PRO A 22 -9.024 7.967 -2.280 1.00 0.52 O ATOM 303 CB PRO A 22 -11.640 9.409 -3.064 1.00 0.74 C ATOM 304 CG PRO A 22 -12.921 8.753 -2.704 1.00 0.75 C ATOM 305 CD PRO A 22 -12.585 7.318 -2.476 1.00 0.63 C ATOM 0 HA PRO A 22 -10.865 8.477 -4.905 1.00 0.60 H new ATOM 0 HB2 PRO A 22 -11.102 9.741 -2.176 1.00 0.74 H new ATOM 0 HB3 PRO A 22 -11.807 10.290 -3.683 1.00 0.74 H new ATOM 0 HG2 PRO A 22 -13.354 9.201 -1.810 1.00 0.75 H new ATOM 0 HG3 PRO A 22 -13.655 8.862 -3.502 1.00 0.75 H new ATOM 0 HD2 PRO A 22 -12.284 7.132 -1.445 1.00 0.63 H new ATOM 0 HD3 PRO A 22 -13.434 6.666 -2.683 1.00 0.63 H new ATOM 313 N VAL A 23 -8.542 8.889 -4.272 1.00 0.62 N ATOM 314 CA VAL A 23 -7.080 8.975 -4.055 1.00 0.65 C ATOM 315 C VAL A 23 -6.676 10.050 -3.017 1.00 0.73 C ATOM 316 O VAL A 23 -5.514 10.449 -2.929 1.00 1.02 O ATOM 317 CB VAL A 23 -6.335 9.249 -5.375 1.00 0.78 C ATOM 318 CG1 VAL A 23 -6.518 8.096 -6.350 1.00 1.48 C ATOM 319 CG2 VAL A 23 -6.847 10.538 -5.982 1.00 1.35 C ATOM 0 H VAL A 23 -8.841 9.270 -5.169 1.00 0.62 H new ATOM 0 HA VAL A 23 -6.790 8.002 -3.657 1.00 0.65 H new ATOM 0 HB VAL A 23 -5.270 9.345 -5.166 1.00 0.78 H new ATOM 0 HG11 VAL A 23 -5.983 8.313 -7.274 1.00 1.48 H new ATOM 0 HG12 VAL A 23 -6.124 7.180 -5.909 1.00 1.48 H new ATOM 0 HG13 VAL A 23 -7.579 7.967 -6.566 1.00 1.48 H new ATOM 0 HG21 VAL A 23 -6.321 10.734 -6.916 1.00 1.35 H new ATOM 0 HG22 VAL A 23 -7.915 10.448 -6.179 1.00 1.35 H new ATOM 0 HG23 VAL A 23 -6.674 11.361 -5.288 1.00 1.35 H new ATOM 329 N GLU A 24 -7.621 10.461 -2.227 1.00 0.66 N ATOM 330 CA GLU A 24 -7.412 11.434 -1.177 1.00 0.76 C ATOM 331 C GLU A 24 -8.154 10.975 0.073 1.00 0.69 C ATOM 332 O GLU A 24 -8.176 11.656 1.099 1.00 0.80 O ATOM 333 CB GLU A 24 -7.937 12.791 -1.636 1.00 0.99 C ATOM 334 CG GLU A 24 -9.399 12.756 -2.035 1.00 1.22 C ATOM 335 CD GLU A 24 -9.911 14.079 -2.503 1.00 1.54 C ATOM 336 OE1 GLU A 24 -10.407 14.860 -1.671 1.00 2.03 O ATOM 337 OE2 GLU A 24 -9.862 14.349 -3.717 1.00 1.89 O ATOM 0 H GLU A 24 -8.583 10.127 -2.289 1.00 0.66 H new ATOM 0 HA GLU A 24 -6.349 11.526 -0.952 1.00 0.76 H new ATOM 0 HB2 GLU A 24 -7.802 13.517 -0.834 1.00 0.99 H new ATOM 0 HB3 GLU A 24 -7.343 13.137 -2.482 1.00 0.99 H new ATOM 0 HG2 GLU A 24 -9.536 12.020 -2.827 1.00 1.22 H new ATOM 0 HG3 GLU A 24 -9.994 12.423 -1.184 1.00 1.22 H new ATOM 344 N ASP A 25 -8.765 9.808 -0.029 1.00 0.60 N ATOM 345 CA ASP A 25 -9.550 9.249 1.063 1.00 0.64 C ATOM 346 C ASP A 25 -8.650 8.416 1.930 1.00 0.55 C ATOM 347 O ASP A 25 -8.774 8.376 3.152 1.00 0.58 O ATOM 348 CB ASP A 25 -10.666 8.386 0.505 1.00 0.72 C ATOM 349 CG ASP A 25 -11.608 7.889 1.585 1.00 0.90 C ATOM 350 OD1 ASP A 25 -12.355 8.703 2.144 1.00 1.07 O ATOM 351 OD2 ASP A 25 -11.656 6.673 1.852 1.00 0.98 O ATOM 0 H ASP A 25 -8.733 9.223 -0.864 1.00 0.60 H new ATOM 0 HA ASP A 25 -9.989 10.055 1.652 1.00 0.64 H new ATOM 0 HB2 ASP A 25 -11.231 8.958 -0.231 1.00 0.72 H new ATOM 0 HB3 ASP A 25 -10.235 7.532 -0.018 1.00 0.72 H new ATOM 356 N VAL A 26 -7.729 7.766 1.279 1.00 0.51 N ATOM 357 CA VAL A 26 -6.743 6.966 1.938 1.00 0.47 C ATOM 358 C VAL A 26 -5.677 7.885 2.484 1.00 0.47 C ATOM 359 O VAL A 26 -4.878 8.438 1.739 1.00 0.51 O ATOM 360 CB VAL A 26 -6.125 5.932 0.958 1.00 0.51 C ATOM 361 CG1 VAL A 26 -5.093 5.056 1.657 1.00 0.73 C ATOM 362 CG2 VAL A 26 -7.217 5.064 0.363 1.00 0.70 C ATOM 0 H VAL A 26 -7.642 7.778 0.263 1.00 0.51 H new ATOM 0 HA VAL A 26 -7.205 6.407 2.751 1.00 0.47 H new ATOM 0 HB VAL A 26 -5.622 6.481 0.162 1.00 0.51 H new ATOM 0 HG11 VAL A 26 -4.679 4.343 0.944 1.00 0.73 H new ATOM 0 HG12 VAL A 26 -4.292 5.681 2.052 1.00 0.73 H new ATOM 0 HG13 VAL A 26 -5.569 4.516 2.476 1.00 0.73 H new ATOM 0 HG21 VAL A 26 -6.774 4.342 -0.323 1.00 0.70 H new ATOM 0 HG22 VAL A 26 -7.737 4.535 1.162 1.00 0.70 H new ATOM 0 HG23 VAL A 26 -7.926 5.691 -0.178 1.00 0.70 H new ATOM 372 N LYS A 27 -5.797 8.169 3.746 1.00 0.49 N ATOM 373 CA LYS A 27 -4.833 8.931 4.478 1.00 0.54 C ATOM 374 C LYS A 27 -4.165 7.992 5.486 1.00 0.47 C ATOM 375 O LYS A 27 -4.346 6.792 5.373 1.00 0.51 O ATOM 376 CB LYS A 27 -5.515 10.139 5.119 1.00 0.65 C ATOM 377 CG LYS A 27 -5.999 11.149 4.081 1.00 0.83 C ATOM 378 CD LYS A 27 -6.726 12.317 4.706 1.00 1.53 C ATOM 379 CE LYS A 27 -7.071 13.380 3.669 1.00 2.02 C ATOM 380 NZ LYS A 27 -5.856 13.969 3.052 1.00 2.83 N ATOM 0 H LYS A 27 -6.592 7.868 4.310 1.00 0.49 H new ATOM 0 HA LYS A 27 -4.053 9.336 3.833 1.00 0.54 H new ATOM 0 HB2 LYS A 27 -6.362 9.801 5.716 1.00 0.65 H new ATOM 0 HB3 LYS A 27 -4.819 10.627 5.801 1.00 0.65 H new ATOM 0 HG2 LYS A 27 -5.145 11.518 3.513 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -6.661 10.649 3.374 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -7.639 11.964 5.185 1.00 1.53 H new ATOM 0 HD3 LYS A 27 -6.106 12.757 5.487 1.00 1.53 H new ATOM 0 HE2 LYS A 27 -7.695 12.939 2.892 1.00 2.02 H new ATOM 0 HE3 LYS A 27 -7.658 14.169 4.140 1.00 2.02 H new ATOM 0 HZ1 LYS A 27 -6.101 14.871 2.596 1.00 2.83 H new ATOM 0 HZ2 LYS A 27 -5.139 14.136 3.787 1.00 2.83 H new ATOM 0 HZ3 LYS A 27 -5.476 13.313 2.340 1.00 2.83 H new ATOM 394 N LEU A 28 -3.424 8.505 6.454 1.00 0.49 N ATOM 395 CA LEU A 28 -2.628 7.636 7.350 1.00 0.47 C ATOM 396 C LEU A 28 -3.400 6.590 8.178 1.00 0.50 C ATOM 397 O LEU A 28 -2.884 5.494 8.419 1.00 0.56 O ATOM 398 CB LEU A 28 -1.601 8.402 8.197 1.00 0.54 C ATOM 399 CG LEU A 28 -0.274 8.759 7.494 1.00 0.53 C ATOM 400 CD1 LEU A 28 0.390 7.502 6.952 1.00 1.07 C ATOM 401 CD2 LEU A 28 -0.462 9.787 6.384 1.00 0.99 C ATOM 0 H LEU A 28 -3.347 9.503 6.650 1.00 0.49 H new ATOM 0 HA LEU A 28 -2.077 7.030 6.630 1.00 0.47 H new ATOM 0 HB2 LEU A 28 -2.064 9.325 8.546 1.00 0.54 H new ATOM 0 HB3 LEU A 28 -1.372 7.806 9.081 1.00 0.54 H new ATOM 0 HG LEU A 28 0.376 9.214 8.241 1.00 0.53 H new ATOM 0 HD11 LEU A 28 1.325 7.768 6.459 1.00 1.07 H new ATOM 0 HD12 LEU A 28 0.596 6.816 7.774 1.00 1.07 H new ATOM 0 HD13 LEU A 28 -0.274 7.020 6.235 1.00 1.07 H new ATOM 0 HD21 LEU A 28 0.501 10.003 5.922 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -1.144 9.390 5.632 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.877 10.703 6.803 1.00 0.99 H new ATOM 413 N ASP A 29 -4.602 6.879 8.588 1.00 0.56 N ATOM 414 CA ASP A 29 -5.370 5.898 9.357 1.00 0.65 C ATOM 415 C ASP A 29 -6.226 5.037 8.451 1.00 0.61 C ATOM 416 O ASP A 29 -7.442 5.199 8.356 1.00 1.03 O ATOM 417 CB ASP A 29 -6.189 6.516 10.502 1.00 0.87 C ATOM 418 CG ASP A 29 -5.325 7.037 11.627 1.00 1.73 C ATOM 419 OD1 ASP A 29 -4.903 6.239 12.501 1.00 2.34 O ATOM 420 OD2 ASP A 29 -5.042 8.257 11.667 1.00 2.47 O ATOM 0 H ASP A 29 -5.078 7.764 8.415 1.00 0.56 H new ATOM 0 HA ASP A 29 -4.636 5.253 9.841 1.00 0.65 H new ATOM 0 HB2 ASP A 29 -6.796 7.332 10.109 1.00 0.87 H new ATOM 0 HB3 ASP A 29 -6.877 5.768 10.895 1.00 0.87 H new ATOM 425 N LYS A 30 -5.548 4.203 7.702 1.00 0.43 N ATOM 426 CA LYS A 30 -6.157 3.270 6.761 1.00 0.39 C ATOM 427 C LYS A 30 -5.438 1.938 6.776 1.00 0.38 C ATOM 428 O LYS A 30 -4.217 1.898 6.812 1.00 0.57 O ATOM 429 CB LYS A 30 -6.062 3.841 5.342 1.00 0.44 C ATOM 430 CG LYS A 30 -6.909 5.051 5.126 1.00 0.51 C ATOM 431 CD LYS A 30 -8.346 4.661 4.956 1.00 0.75 C ATOM 432 CE LYS A 30 -9.263 5.845 5.032 1.00 0.98 C ATOM 433 NZ LYS A 30 -9.396 6.343 6.412 1.00 1.06 N ATOM 0 H LYS A 30 -4.530 4.146 7.724 1.00 0.43 H new ATOM 0 HA LYS A 30 -7.196 3.126 7.056 1.00 0.39 H new ATOM 0 HB2 LYS A 30 -5.023 4.093 5.130 1.00 0.44 H new ATOM 0 HB3 LYS A 30 -6.355 3.071 4.629 1.00 0.44 H new ATOM 0 HG2 LYS A 30 -6.808 5.729 5.973 1.00 0.51 H new ATOM 0 HG3 LYS A 30 -6.565 5.590 4.243 1.00 0.51 H new ATOM 0 HD2 LYS A 30 -8.475 4.164 3.995 1.00 0.75 H new ATOM 0 HD3 LYS A 30 -8.620 3.941 5.727 1.00 0.75 H new ATOM 0 HE2 LYS A 30 -8.883 6.642 4.393 1.00 0.98 H new ATOM 0 HE3 LYS A 30 -10.245 5.570 4.648 1.00 0.98 H new ATOM 0 HZ1 LYS A 30 -10.352 6.137 6.765 1.00 1.06 H new ATOM 0 HZ2 LYS A 30 -8.694 5.874 7.019 1.00 1.06 H new ATOM 0 HZ3 LYS A 30 -9.236 7.370 6.427 1.00 1.06 H new ATOM 447 N SER A 31 -6.188 0.869 6.762 1.00 0.46 N ATOM 448 CA SER A 31 -5.650 -0.451 6.602 1.00 0.44 C ATOM 449 C SER A 31 -6.235 -1.029 5.326 1.00 0.45 C ATOM 450 O SER A 31 -7.332 -0.629 4.915 1.00 0.57 O ATOM 451 CB SER A 31 -5.965 -1.320 7.808 1.00 0.49 C ATOM 452 OG SER A 31 -7.357 -1.342 8.065 1.00 1.31 O ATOM 0 H SER A 31 -7.203 0.893 6.863 1.00 0.46 H new ATOM 0 HA SER A 31 -4.563 -0.415 6.529 1.00 0.44 H new ATOM 0 HB2 SER A 31 -5.607 -2.335 7.633 1.00 0.49 H new ATOM 0 HB3 SER A 31 -5.436 -0.941 8.682 1.00 0.49 H new ATOM 0 HG SER A 31 -7.512 -1.306 9.032 1.00 1.31 H new ATOM 458 N PHE A 32 -5.571 -1.990 4.748 1.00 0.41 N ATOM 459 CA PHE A 32 -5.893 -2.486 3.405 1.00 0.46 C ATOM 460 C PHE A 32 -6.976 -3.551 3.395 1.00 0.55 C ATOM 461 O PHE A 32 -6.998 -4.403 2.515 1.00 1.03 O ATOM 462 CB PHE A 32 -4.624 -3.023 2.789 1.00 0.51 C ATOM 463 CG PHE A 32 -3.512 -2.007 2.709 1.00 0.50 C ATOM 464 CD1 PHE A 32 -3.407 -1.162 1.613 1.00 0.55 C ATOM 465 CD2 PHE A 32 -2.590 -1.884 3.736 1.00 0.52 C ATOM 466 CE1 PHE A 32 -2.405 -0.224 1.544 1.00 0.59 C ATOM 467 CE2 PHE A 32 -1.587 -0.942 3.673 1.00 0.58 C ATOM 468 CZ PHE A 32 -1.444 -0.170 2.551 1.00 0.60 C ATOM 0 H PHE A 32 -4.782 -2.466 5.184 1.00 0.41 H new ATOM 0 HA PHE A 32 -6.295 -1.654 2.826 1.00 0.46 H new ATOM 0 HB2 PHE A 32 -4.282 -3.878 3.371 1.00 0.51 H new ATOM 0 HB3 PHE A 32 -4.844 -3.388 1.786 1.00 0.51 H new ATOM 0 HD1 PHE A 32 -4.120 -1.242 0.806 1.00 0.55 H new ATOM 0 HD2 PHE A 32 -2.659 -2.534 4.596 1.00 0.52 H new ATOM 0 HE1 PHE A 32 -2.363 0.467 0.715 1.00 0.59 H new ATOM 0 HE2 PHE A 32 -0.914 -0.812 4.508 1.00 0.58 H new ATOM 0 HZ PHE A 32 -0.588 0.480 2.447 1.00 0.60 H new ATOM 478 N THR A 33 -7.889 -3.469 4.339 1.00 0.47 N ATOM 479 CA THR A 33 -9.000 -4.389 4.407 1.00 0.50 C ATOM 480 C THR A 33 -9.964 -4.011 5.526 1.00 0.60 C ATOM 481 O THR A 33 -11.147 -3.813 5.286 1.00 1.13 O ATOM 482 CB THR A 33 -8.550 -5.901 4.499 1.00 0.65 C ATOM 483 OG1 THR A 33 -9.681 -6.760 4.687 1.00 1.37 O ATOM 484 CG2 THR A 33 -7.506 -6.159 5.595 1.00 1.21 C ATOM 0 H THR A 33 -7.881 -2.765 5.077 1.00 0.47 H new ATOM 0 HA THR A 33 -9.535 -4.298 3.462 1.00 0.50 H new ATOM 0 HB THR A 33 -8.073 -6.130 3.546 1.00 0.65 H new ATOM 0 HG1 THR A 33 -9.380 -7.691 4.740 1.00 1.37 H new ATOM 0 HG21 THR A 33 -7.241 -7.216 5.604 1.00 1.21 H new ATOM 0 HG22 THR A 33 -6.615 -5.563 5.396 1.00 1.21 H new ATOM 0 HG23 THR A 33 -7.920 -5.881 6.564 1.00 1.21 H new ATOM 492 N ASP A 34 -9.453 -3.884 6.733 1.00 0.55 N ATOM 493 CA ASP A 34 -10.290 -3.630 7.894 1.00 0.60 C ATOM 494 C ASP A 34 -10.891 -2.233 7.873 1.00 0.58 C ATOM 495 O ASP A 34 -12.094 -2.060 8.110 1.00 0.75 O ATOM 496 CB ASP A 34 -9.516 -3.866 9.193 1.00 0.72 C ATOM 497 CG ASP A 34 -8.948 -5.261 9.279 1.00 1.46 C ATOM 498 OD1 ASP A 34 -9.722 -6.213 9.504 1.00 1.58 O ATOM 499 OD2 ASP A 34 -7.714 -5.427 9.163 1.00 2.31 O ATOM 0 H ASP A 34 -8.456 -3.953 6.939 1.00 0.55 H new ATOM 0 HA ASP A 34 -11.116 -4.340 7.850 1.00 0.60 H new ATOM 0 HB2 ASP A 34 -8.705 -3.141 9.266 1.00 0.72 H new ATOM 0 HB3 ASP A 34 -10.176 -3.692 10.043 1.00 0.72 H new ATOM 504 N ASP A 35 -10.071 -1.238 7.599 1.00 0.48 N ATOM 505 CA ASP A 35 -10.561 0.140 7.545 1.00 0.50 C ATOM 506 C ASP A 35 -11.165 0.431 6.185 1.00 0.56 C ATOM 507 O ASP A 35 -12.204 1.077 6.075 1.00 0.86 O ATOM 508 CB ASP A 35 -9.452 1.159 7.814 1.00 0.47 C ATOM 509 CG ASP A 35 -10.018 2.556 8.010 1.00 0.99 C ATOM 510 OD1 ASP A 35 -10.408 2.910 9.128 1.00 1.47 O ATOM 511 OD2 ASP A 35 -10.070 3.320 7.035 1.00 1.67 O ATOM 0 H ASP A 35 -9.074 -1.347 7.411 1.00 0.48 H new ATOM 0 HA ASP A 35 -11.316 0.235 8.326 1.00 0.50 H new ATOM 0 HB2 ASP A 35 -8.892 0.864 8.701 1.00 0.47 H new ATOM 0 HB3 ASP A 35 -8.750 1.163 6.981 1.00 0.47 H new ATOM 516 N LEU A 36 -10.518 -0.058 5.153 1.00 0.44 N ATOM 517 CA LEU A 36 -10.967 0.168 3.788 1.00 0.49 C ATOM 518 C LEU A 36 -12.062 -0.815 3.382 1.00 0.53 C ATOM 519 O LEU A 36 -12.584 -1.556 4.213 1.00 0.64 O ATOM 520 CB LEU A 36 -9.778 0.103 2.818 1.00 0.51 C ATOM 521 CG LEU A 36 -8.821 1.302 2.848 1.00 0.59 C ATOM 522 CD1 LEU A 36 -7.620 1.056 1.946 1.00 0.65 C ATOM 523 CD2 LEU A 36 -9.552 2.558 2.404 1.00 0.69 C ATOM 0 H LEU A 36 -9.671 -0.621 5.229 1.00 0.44 H new ATOM 0 HA LEU A 36 -11.401 1.167 3.740 1.00 0.49 H new ATOM 0 HB2 LEU A 36 -9.206 -0.799 3.035 1.00 0.51 H new ATOM 0 HB3 LEU A 36 -10.166 -0.002 1.805 1.00 0.51 H new ATOM 0 HG LEU A 36 -8.464 1.434 3.870 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -6.955 1.919 1.983 1.00 0.65 H new ATOM 0 HD12 LEU A 36 -7.084 0.170 2.287 1.00 0.65 H new ATOM 0 HD13 LEU A 36 -7.960 0.903 0.922 1.00 0.65 H new ATOM 0 HD21 LEU A 36 -8.867 3.405 2.428 1.00 0.69 H new ATOM 0 HD22 LEU A 36 -9.926 2.422 1.389 1.00 0.69 H new ATOM 0 HD23 LEU A 36 -10.388 2.749 3.076 1.00 0.69 H new ATOM 535 N ASP A 37 -12.415 -0.807 2.121 1.00 0.63 N ATOM 536 CA ASP A 37 -13.454 -1.706 1.607 1.00 0.76 C ATOM 537 C ASP A 37 -12.847 -2.628 0.582 1.00 0.78 C ATOM 538 O ASP A 37 -13.520 -3.462 -0.024 1.00 1.33 O ATOM 539 CB ASP A 37 -14.661 -0.940 1.014 1.00 1.14 C ATOM 540 CG ASP A 37 -14.354 -0.144 -0.238 1.00 1.49 C ATOM 541 OD1 ASP A 37 -13.904 1.019 -0.124 1.00 2.15 O ATOM 542 OD2 ASP A 37 -14.581 -0.646 -1.352 1.00 1.96 O ATOM 0 H ASP A 37 -12.005 -0.191 1.419 1.00 0.63 H new ATOM 0 HA ASP A 37 -13.843 -2.287 2.443 1.00 0.76 H new ATOM 0 HB2 ASP A 37 -15.452 -1.655 0.788 1.00 1.14 H new ATOM 0 HB3 ASP A 37 -15.051 -0.262 1.773 1.00 1.14 H new ATOM 547 N VAL A 38 -11.566 -2.468 0.402 1.00 0.65 N ATOM 548 CA VAL A 38 -10.793 -3.303 -0.460 1.00 0.96 C ATOM 549 C VAL A 38 -10.302 -4.468 0.382 1.00 0.89 C ATOM 550 O VAL A 38 -9.805 -4.274 1.483 1.00 1.43 O ATOM 551 CB VAL A 38 -9.589 -2.509 -1.095 1.00 1.60 C ATOM 552 CG1 VAL A 38 -8.644 -1.930 -0.048 1.00 2.23 C ATOM 553 CG2 VAL A 38 -8.824 -3.371 -2.089 1.00 2.14 C ATOM 0 H VAL A 38 -11.023 -1.737 0.862 1.00 0.65 H new ATOM 0 HA VAL A 38 -11.396 -3.659 -1.295 1.00 0.96 H new ATOM 0 HB VAL A 38 -10.027 -1.665 -1.628 1.00 1.60 H new ATOM 0 HG11 VAL A 38 -7.835 -1.394 -0.545 1.00 2.23 H new ATOM 0 HG12 VAL A 38 -9.192 -1.243 0.597 1.00 2.23 H new ATOM 0 HG13 VAL A 38 -8.228 -2.738 0.554 1.00 2.23 H new ATOM 0 HG21 VAL A 38 -7.999 -2.796 -2.510 1.00 2.14 H new ATOM 0 HG22 VAL A 38 -8.430 -4.251 -1.580 1.00 2.14 H new ATOM 0 HG23 VAL A 38 -9.494 -3.685 -2.890 1.00 2.14 H new ATOM 563 N ASP A 39 -10.564 -5.661 -0.067 1.00 0.82 N ATOM 564 CA ASP A 39 -10.132 -6.836 0.667 1.00 1.15 C ATOM 565 C ASP A 39 -8.663 -7.063 0.533 1.00 1.18 C ATOM 566 O ASP A 39 -8.029 -6.545 -0.372 1.00 2.04 O ATOM 567 CB ASP A 39 -10.886 -8.094 0.253 1.00 1.60 C ATOM 568 CG ASP A 39 -12.297 -8.087 0.730 1.00 2.37 C ATOM 569 OD1 ASP A 39 -12.519 -8.245 1.943 1.00 2.78 O ATOM 570 OD2 ASP A 39 -13.205 -7.902 -0.096 1.00 2.96 O ATOM 0 H ASP A 39 -11.071 -5.855 -0.931 1.00 0.82 H new ATOM 0 HA ASP A 39 -10.363 -6.634 1.713 1.00 1.15 H new ATOM 0 HB2 ASP A 39 -10.872 -8.183 -0.833 1.00 1.60 H new ATOM 0 HB3 ASP A 39 -10.374 -8.970 0.651 1.00 1.60 H new ATOM 575 N SER A 40 -8.139 -7.880 1.395 1.00 0.85 N ATOM 576 CA SER A 40 -6.741 -8.200 1.406 1.00 0.86 C ATOM 577 C SER A 40 -6.371 -8.982 0.156 1.00 0.74 C ATOM 578 O SER A 40 -5.391 -8.691 -0.513 1.00 0.81 O ATOM 579 CB SER A 40 -6.459 -8.997 2.635 1.00 1.19 C ATOM 580 OG SER A 40 -7.373 -10.126 2.701 1.00 1.18 O ATOM 0 H SER A 40 -8.677 -8.351 2.122 1.00 0.85 H new ATOM 0 HA SER A 40 -6.143 -7.289 1.413 1.00 0.86 H new ATOM 0 HB2 SER A 40 -5.428 -9.350 2.624 1.00 1.19 H new ATOM 0 HB3 SER A 40 -6.572 -8.372 3.521 1.00 1.19 H new ATOM 585 N LEU A 41 -7.217 -9.940 -0.189 1.00 0.71 N ATOM 586 CA LEU A 41 -7.029 -10.744 -1.391 1.00 0.70 C ATOM 587 C LEU A 41 -7.074 -9.833 -2.637 1.00 0.65 C ATOM 588 O LEU A 41 -6.499 -10.133 -3.679 1.00 0.71 O ATOM 589 CB LEU A 41 -8.097 -11.861 -1.523 1.00 0.83 C ATOM 590 CG LEU A 41 -8.055 -13.044 -0.519 1.00 1.01 C ATOM 591 CD1 LEU A 41 -8.447 -12.634 0.889 1.00 1.29 C ATOM 592 CD2 LEU A 41 -8.938 -14.178 -1.001 1.00 1.34 C ATOM 0 H LEU A 41 -8.048 -10.183 0.350 1.00 0.71 H new ATOM 0 HA LEU A 41 -6.056 -11.228 -1.313 1.00 0.70 H new ATOM 0 HB2 LEU A 41 -9.078 -11.393 -1.444 1.00 0.83 H new ATOM 0 HB3 LEU A 41 -8.021 -12.276 -2.528 1.00 0.83 H new ATOM 0 HG LEU A 41 -7.020 -13.383 -0.475 1.00 1.01 H new ATOM 0 HD11 LEU A 41 -8.399 -13.502 1.547 1.00 1.29 H new ATOM 0 HD12 LEU A 41 -7.761 -11.867 1.249 1.00 1.29 H new ATOM 0 HD13 LEU A 41 -9.463 -12.238 0.883 1.00 1.29 H new ATOM 0 HD21 LEU A 41 -8.898 -15.000 -0.286 1.00 1.34 H new ATOM 0 HD22 LEU A 41 -9.966 -13.826 -1.091 1.00 1.34 H new ATOM 0 HD23 LEU A 41 -8.587 -14.525 -1.973 1.00 1.34 H new ATOM 604 N SER A 42 -7.728 -8.701 -2.477 1.00 0.65 N ATOM 605 CA SER A 42 -7.855 -7.719 -3.507 1.00 0.66 C ATOM 606 C SER A 42 -6.605 -6.808 -3.517 1.00 0.50 C ATOM 607 O SER A 42 -6.092 -6.451 -4.593 1.00 0.47 O ATOM 608 CB SER A 42 -9.147 -6.921 -3.284 1.00 0.84 C ATOM 609 OG SER A 42 -9.346 -5.935 -4.269 1.00 1.26 O ATOM 0 H SER A 42 -8.192 -8.443 -1.606 1.00 0.65 H new ATOM 0 HA SER A 42 -7.918 -8.198 -4.484 1.00 0.66 H new ATOM 0 HB2 SER A 42 -9.997 -7.604 -3.281 1.00 0.84 H new ATOM 0 HB3 SER A 42 -9.114 -6.448 -2.302 1.00 0.84 H new ATOM 0 HG SER A 42 -10.180 -5.454 -4.087 1.00 1.26 H new ATOM 615 N MET A 43 -6.067 -6.475 -2.314 1.00 0.45 N ATOM 616 CA MET A 43 -4.850 -5.656 -2.209 1.00 0.35 C ATOM 617 C MET A 43 -3.682 -6.342 -2.916 1.00 0.30 C ATOM 618 O MET A 43 -2.728 -5.700 -3.337 1.00 0.27 O ATOM 619 CB MET A 43 -4.419 -5.383 -0.762 1.00 0.39 C ATOM 620 CG MET A 43 -3.266 -4.376 -0.707 1.00 0.47 C ATOM 621 SD MET A 43 -2.321 -4.360 0.817 1.00 0.97 S ATOM 622 CE MET A 43 -1.471 -5.924 0.753 1.00 0.54 C ATOM 0 H MET A 43 -6.459 -6.762 -1.417 1.00 0.45 H new ATOM 0 HA MET A 43 -5.100 -4.705 -2.679 1.00 0.35 H new ATOM 0 HB2 MET A 43 -5.267 -5.000 -0.194 1.00 0.39 H new ATOM 0 HB3 MET A 43 -4.113 -6.316 -0.289 1.00 0.39 H new ATOM 0 HG2 MET A 43 -2.586 -4.585 -1.533 1.00 0.47 H new ATOM 0 HG3 MET A 43 -3.671 -3.378 -0.872 1.00 0.47 H new ATOM 0 HE1 MET A 43 -1.611 -6.453 1.696 1.00 0.54 H new ATOM 0 HE2 MET A 43 -1.874 -6.524 -0.063 1.00 0.54 H new ATOM 0 HE3 MET A 43 -0.407 -5.753 0.587 1.00 0.54 H new ATOM 632 N VAL A 44 -3.778 -7.636 -3.055 1.00 0.36 N ATOM 633 CA VAL A 44 -2.773 -8.438 -3.731 1.00 0.39 C ATOM 634 C VAL A 44 -2.528 -7.938 -5.184 1.00 0.37 C ATOM 635 O VAL A 44 -1.440 -8.104 -5.743 1.00 0.42 O ATOM 636 CB VAL A 44 -3.155 -9.939 -3.703 1.00 0.54 C ATOM 637 CG1 VAL A 44 -2.110 -10.796 -4.392 1.00 0.65 C ATOM 638 CG2 VAL A 44 -3.362 -10.400 -2.260 1.00 0.57 C ATOM 0 H VAL A 44 -4.565 -8.179 -2.700 1.00 0.36 H new ATOM 0 HA VAL A 44 -1.834 -8.323 -3.190 1.00 0.39 H new ATOM 0 HB VAL A 44 -4.088 -10.059 -4.253 1.00 0.54 H new ATOM 0 HG11 VAL A 44 -2.413 -11.842 -4.352 1.00 0.65 H new ATOM 0 HG12 VAL A 44 -2.014 -10.486 -5.432 1.00 0.65 H new ATOM 0 HG13 VAL A 44 -1.151 -10.677 -3.887 1.00 0.65 H new ATOM 0 HG21 VAL A 44 -3.630 -11.456 -2.250 1.00 0.57 H new ATOM 0 HG22 VAL A 44 -2.441 -10.254 -1.696 1.00 0.57 H new ATOM 0 HG23 VAL A 44 -4.163 -9.818 -1.804 1.00 0.57 H new ATOM 648 N GLU A 45 -3.515 -7.269 -5.750 1.00 0.37 N ATOM 649 CA GLU A 45 -3.390 -6.699 -7.075 1.00 0.38 C ATOM 650 C GLU A 45 -2.595 -5.381 -7.037 1.00 0.31 C ATOM 651 O GLU A 45 -1.784 -5.105 -7.919 1.00 0.37 O ATOM 652 CB GLU A 45 -4.774 -6.474 -7.689 1.00 0.46 C ATOM 653 CG GLU A 45 -5.577 -7.752 -7.884 1.00 0.64 C ATOM 654 CD GLU A 45 -4.865 -8.728 -8.778 1.00 1.21 C ATOM 655 OE1 GLU A 45 -4.770 -8.472 -9.996 1.00 1.31 O ATOM 656 OE2 GLU A 45 -4.334 -9.740 -8.278 1.00 2.06 O ATOM 0 H GLU A 45 -4.419 -7.107 -5.307 1.00 0.37 H new ATOM 0 HA GLU A 45 -2.841 -7.404 -7.699 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -5.339 -5.796 -7.049 1.00 0.46 H new ATOM 0 HB3 GLU A 45 -4.657 -5.979 -8.653 1.00 0.46 H new ATOM 0 HG2 GLU A 45 -5.763 -8.216 -6.915 1.00 0.64 H new ATOM 0 HG3 GLU A 45 -6.549 -7.509 -8.313 1.00 0.64 H new ATOM 663 N VAL A 46 -2.809 -4.587 -5.999 1.00 0.30 N ATOM 664 CA VAL A 46 -2.138 -3.306 -5.860 1.00 0.30 C ATOM 665 C VAL A 46 -0.745 -3.424 -5.225 1.00 0.29 C ATOM 666 O VAL A 46 0.154 -2.699 -5.599 1.00 0.39 O ATOM 667 CB VAL A 46 -3.032 -2.244 -5.118 1.00 0.51 C ATOM 668 CG1 VAL A 46 -3.553 -2.764 -3.813 1.00 0.91 C ATOM 669 CG2 VAL A 46 -2.303 -0.929 -4.892 1.00 1.43 C ATOM 0 H VAL A 46 -3.447 -4.811 -5.236 1.00 0.30 H new ATOM 0 HA VAL A 46 -1.980 -2.941 -6.875 1.00 0.30 H new ATOM 0 HB VAL A 46 -3.877 -2.055 -5.780 1.00 0.51 H new ATOM 0 HG11 VAL A 46 -4.165 -1.999 -3.335 1.00 0.91 H new ATOM 0 HG12 VAL A 46 -4.158 -3.653 -3.991 1.00 0.91 H new ATOM 0 HG13 VAL A 46 -2.716 -3.019 -3.163 1.00 0.91 H new ATOM 0 HG21 VAL A 46 -2.963 -0.231 -4.377 1.00 1.43 H new ATOM 0 HG22 VAL A 46 -1.415 -1.105 -4.284 1.00 1.43 H new ATOM 0 HG23 VAL A 46 -2.007 -0.507 -5.853 1.00 1.43 H new ATOM 679 N VAL A 47 -0.556 -4.377 -4.316 1.00 0.28 N ATOM 680 CA VAL A 47 0.738 -4.530 -3.623 1.00 0.33 C ATOM 681 C VAL A 47 1.879 -4.841 -4.609 1.00 0.31 C ATOM 682 O VAL A 47 2.964 -4.270 -4.515 1.00 0.35 O ATOM 683 CB VAL A 47 0.687 -5.584 -2.456 1.00 0.41 C ATOM 684 CG1 VAL A 47 0.376 -6.991 -2.946 1.00 0.39 C ATOM 685 CG2 VAL A 47 1.978 -5.571 -1.648 1.00 0.53 C ATOM 0 H VAL A 47 -1.268 -5.052 -4.038 1.00 0.28 H new ATOM 0 HA VAL A 47 0.949 -3.566 -3.161 1.00 0.33 H new ATOM 0 HB VAL A 47 -0.136 -5.284 -1.807 1.00 0.41 H new ATOM 0 HG11 VAL A 47 0.354 -7.675 -2.098 1.00 0.39 H new ATOM 0 HG12 VAL A 47 -0.594 -6.997 -3.443 1.00 0.39 H new ATOM 0 HG13 VAL A 47 1.146 -7.310 -3.649 1.00 0.39 H new ATOM 0 HG21 VAL A 47 1.914 -6.309 -0.849 1.00 0.53 H new ATOM 0 HG22 VAL A 47 2.818 -5.813 -2.300 1.00 0.53 H new ATOM 0 HG23 VAL A 47 2.127 -4.581 -1.217 1.00 0.53 H new ATOM 695 N VAL A 48 1.597 -5.680 -5.590 1.00 0.29 N ATOM 696 CA VAL A 48 2.592 -6.049 -6.581 1.00 0.31 C ATOM 697 C VAL A 48 2.895 -4.847 -7.503 1.00 0.29 C ATOM 698 O VAL A 48 4.033 -4.629 -7.923 1.00 0.35 O ATOM 699 CB VAL A 48 2.141 -7.309 -7.401 1.00 0.37 C ATOM 700 CG1 VAL A 48 0.883 -7.056 -8.219 1.00 0.61 C ATOM 701 CG2 VAL A 48 3.262 -7.845 -8.273 1.00 0.65 C ATOM 0 H VAL A 48 0.686 -6.119 -5.722 1.00 0.29 H new ATOM 0 HA VAL A 48 3.512 -6.321 -6.064 1.00 0.31 H new ATOM 0 HB VAL A 48 1.893 -8.076 -6.667 1.00 0.37 H new ATOM 0 HG11 VAL A 48 0.617 -7.960 -8.766 1.00 0.61 H new ATOM 0 HG12 VAL A 48 0.065 -6.780 -7.553 1.00 0.61 H new ATOM 0 HG13 VAL A 48 1.065 -6.246 -8.925 1.00 0.61 H new ATOM 0 HG21 VAL A 48 2.909 -8.717 -8.824 1.00 0.65 H new ATOM 0 HG22 VAL A 48 3.576 -7.074 -8.976 1.00 0.65 H new ATOM 0 HG23 VAL A 48 4.107 -8.130 -7.646 1.00 0.65 H new ATOM 711 N ALA A 49 1.882 -4.023 -7.718 1.00 0.28 N ATOM 712 CA ALA A 49 1.999 -2.855 -8.571 1.00 0.28 C ATOM 713 C ALA A 49 2.634 -1.700 -7.802 1.00 0.27 C ATOM 714 O ALA A 49 3.140 -0.744 -8.383 1.00 0.32 O ATOM 715 CB ALA A 49 0.629 -2.455 -9.103 1.00 0.32 C ATOM 0 H ALA A 49 0.957 -4.146 -7.306 1.00 0.28 H new ATOM 0 HA ALA A 49 2.641 -3.099 -9.417 1.00 0.28 H new ATOM 0 HB1 ALA A 49 0.729 -1.577 -9.742 1.00 0.32 H new ATOM 0 HB2 ALA A 49 0.208 -3.278 -9.680 1.00 0.32 H new ATOM 0 HB3 ALA A 49 -0.032 -2.223 -8.268 1.00 0.32 H new ATOM 721 N ALA A 50 2.622 -1.799 -6.496 1.00 0.27 N ATOM 722 CA ALA A 50 3.189 -0.772 -5.657 1.00 0.30 C ATOM 723 C ALA A 50 4.697 -0.812 -5.737 1.00 0.29 C ATOM 724 O ALA A 50 5.360 0.218 -5.630 1.00 0.32 O ATOM 725 CB ALA A 50 2.718 -0.921 -4.219 1.00 0.36 C ATOM 0 H ALA A 50 2.222 -2.587 -5.987 1.00 0.27 H new ATOM 0 HA ALA A 50 2.847 0.198 -6.018 1.00 0.30 H new ATOM 0 HB1 ALA A 50 3.160 -0.134 -3.608 1.00 0.36 H new ATOM 0 HB2 ALA A 50 1.632 -0.842 -4.182 1.00 0.36 H new ATOM 0 HB3 ALA A 50 3.024 -1.894 -3.835 1.00 0.36 H new ATOM 731 N GLU A 51 5.234 -2.002 -5.970 1.00 0.32 N ATOM 732 CA GLU A 51 6.665 -2.189 -6.079 1.00 0.39 C ATOM 733 C GLU A 51 7.243 -1.333 -7.192 1.00 0.39 C ATOM 734 O GLU A 51 8.180 -0.569 -6.967 1.00 0.47 O ATOM 735 CB GLU A 51 7.018 -3.650 -6.297 1.00 0.49 C ATOM 736 CG GLU A 51 6.564 -4.563 -5.180 1.00 0.36 C ATOM 737 CD GLU A 51 7.043 -5.971 -5.374 1.00 0.44 C ATOM 738 OE1 GLU A 51 8.149 -6.292 -4.913 1.00 0.78 O ATOM 739 OE2 GLU A 51 6.327 -6.783 -5.997 1.00 0.70 O ATOM 0 H GLU A 51 4.690 -2.857 -6.087 1.00 0.32 H new ATOM 0 HA GLU A 51 7.108 -1.872 -5.135 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.571 -3.986 -7.232 1.00 0.49 H new ATOM 0 HB3 GLU A 51 8.098 -3.740 -6.410 1.00 0.49 H new ATOM 0 HG2 GLU A 51 6.934 -4.182 -4.228 1.00 0.36 H new ATOM 0 HG3 GLU A 51 5.475 -4.555 -5.125 1.00 0.36 H new ATOM 746 N GLU A 52 6.634 -1.410 -8.361 1.00 0.36 N ATOM 747 CA GLU A 52 7.090 -0.645 -9.511 1.00 0.41 C ATOM 748 C GLU A 52 6.839 0.858 -9.315 1.00 0.38 C ATOM 749 O GLU A 52 7.720 1.679 -9.568 1.00 0.47 O ATOM 750 CB GLU A 52 6.435 -1.165 -10.807 1.00 0.49 C ATOM 751 CG GLU A 52 4.915 -1.147 -10.788 1.00 0.53 C ATOM 752 CD GLU A 52 4.293 -1.700 -12.036 1.00 0.73 C ATOM 753 OE1 GLU A 52 4.244 -2.937 -12.199 1.00 0.96 O ATOM 754 OE2 GLU A 52 3.852 -0.916 -12.889 1.00 0.94 O ATOM 0 H GLU A 52 5.819 -1.996 -8.541 1.00 0.36 H new ATOM 0 HA GLU A 52 8.167 -0.783 -9.604 1.00 0.41 H new ATOM 0 HB2 GLU A 52 6.784 -0.561 -11.645 1.00 0.49 H new ATOM 0 HB3 GLU A 52 6.773 -2.186 -10.987 1.00 0.49 H new ATOM 0 HG2 GLU A 52 4.564 -1.722 -9.931 1.00 0.53 H new ATOM 0 HG3 GLU A 52 4.574 -0.122 -10.645 1.00 0.53 H new ATOM 761 N ARG A 53 5.655 1.198 -8.796 1.00 0.32 N ATOM 762 CA ARG A 53 5.249 2.595 -8.592 1.00 0.36 C ATOM 763 C ARG A 53 6.146 3.334 -7.607 1.00 0.35 C ATOM 764 O ARG A 53 6.468 4.507 -7.817 1.00 0.48 O ATOM 765 CB ARG A 53 3.788 2.688 -8.120 1.00 0.46 C ATOM 766 CG ARG A 53 2.734 2.367 -9.177 1.00 1.11 C ATOM 767 CD ARG A 53 2.630 3.460 -10.242 1.00 1.21 C ATOM 768 NE ARG A 53 1.595 3.143 -11.240 1.00 2.17 N ATOM 769 CZ ARG A 53 0.977 4.025 -12.058 1.00 2.78 C ATOM 770 NH1 ARG A 53 1.142 5.326 -11.908 1.00 2.79 N ATOM 771 NH2 ARG A 53 0.146 3.572 -12.980 1.00 3.85 N ATOM 0 H ARG A 53 4.953 0.517 -8.506 1.00 0.32 H new ATOM 0 HA ARG A 53 5.350 3.079 -9.564 1.00 0.36 H new ATOM 0 HB2 ARG A 53 3.652 2.008 -7.279 1.00 0.46 H new ATOM 0 HB3 ARG A 53 3.608 3.696 -7.747 1.00 0.46 H new ATOM 0 HG2 ARG A 53 2.979 1.419 -9.655 1.00 1.11 H new ATOM 0 HG3 ARG A 53 1.765 2.240 -8.694 1.00 1.11 H new ATOM 0 HD2 ARG A 53 2.398 4.413 -9.766 1.00 1.21 H new ATOM 0 HD3 ARG A 53 3.593 3.578 -10.739 1.00 1.21 H new ATOM 0 HE ARG A 53 1.318 2.165 -11.322 1.00 2.17 H new ATOM 0 HH11 ARG A 53 1.744 5.681 -11.165 1.00 2.79 H new ATOM 0 HH12 ARG A 53 0.668 5.976 -12.535 1.00 2.79 H new ATOM 0 HH21 ARG A 53 -0.022 2.570 -13.067 1.00 3.85 H new ATOM 0 HH22 ARG A 53 -0.328 4.225 -13.605 1.00 3.85 H new ATOM 785 N PHE A 54 6.548 2.673 -6.542 1.00 0.29 N ATOM 786 CA PHE A 54 7.318 3.354 -5.509 1.00 0.30 C ATOM 787 C PHE A 54 8.802 3.065 -5.565 1.00 0.33 C ATOM 788 O PHE A 54 9.563 3.663 -4.806 1.00 0.40 O ATOM 789 CB PHE A 54 6.790 3.023 -4.127 1.00 0.31 C ATOM 790 CG PHE A 54 5.365 3.399 -3.943 1.00 0.30 C ATOM 791 CD1 PHE A 54 4.976 4.714 -4.029 1.00 0.35 C ATOM 792 CD2 PHE A 54 4.412 2.434 -3.687 1.00 0.35 C ATOM 793 CE1 PHE A 54 3.668 5.064 -3.859 1.00 0.39 C ATOM 794 CE2 PHE A 54 3.101 2.779 -3.516 1.00 0.38 C ATOM 795 CZ PHE A 54 2.730 4.089 -3.602 1.00 0.37 C ATOM 0 H PHE A 54 6.362 1.686 -6.365 1.00 0.29 H new ATOM 0 HA PHE A 54 7.192 4.418 -5.710 1.00 0.30 H new ATOM 0 HB2 PHE A 54 6.904 1.954 -3.947 1.00 0.31 H new ATOM 0 HB3 PHE A 54 7.395 3.538 -3.380 1.00 0.31 H new ATOM 0 HD1 PHE A 54 5.712 5.478 -4.233 1.00 0.35 H new ATOM 0 HD2 PHE A 54 4.705 1.397 -3.621 1.00 0.35 H new ATOM 0 HE1 PHE A 54 3.370 6.100 -3.926 1.00 0.39 H new ATOM 0 HE2 PHE A 54 2.362 2.018 -3.314 1.00 0.38 H new ATOM 0 HZ PHE A 54 1.694 4.363 -3.468 1.00 0.37 H new ATOM 805 N ASP A 55 9.210 2.167 -6.467 1.00 0.36 N ATOM 806 CA ASP A 55 10.633 1.755 -6.626 1.00 0.44 C ATOM 807 C ASP A 55 11.064 0.918 -5.429 1.00 0.46 C ATOM 808 O ASP A 55 12.138 1.119 -4.864 1.00 0.77 O ATOM 809 CB ASP A 55 11.597 2.973 -6.783 1.00 0.53 C ATOM 810 CG ASP A 55 11.327 3.830 -7.991 1.00 1.14 C ATOM 811 OD1 ASP A 55 11.758 3.477 -9.104 1.00 1.23 O ATOM 812 OD2 ASP A 55 10.688 4.901 -7.845 1.00 1.95 O ATOM 0 H ASP A 55 8.575 1.698 -7.113 1.00 0.36 H new ATOM 0 HA ASP A 55 10.696 1.168 -7.543 1.00 0.44 H new ATOM 0 HB2 ASP A 55 11.527 3.594 -5.890 1.00 0.53 H new ATOM 0 HB3 ASP A 55 12.622 2.605 -6.836 1.00 0.53 H new ATOM 817 N VAL A 56 10.223 -0.032 -5.056 1.00 0.35 N ATOM 818 CA VAL A 56 10.490 -0.890 -3.900 1.00 0.40 C ATOM 819 C VAL A 56 10.420 -2.364 -4.248 1.00 0.52 C ATOM 820 O VAL A 56 10.232 -2.745 -5.407 1.00 1.14 O ATOM 821 CB VAL A 56 9.525 -0.634 -2.693 1.00 0.55 C ATOM 822 CG1 VAL A 56 9.762 0.694 -2.064 1.00 1.00 C ATOM 823 CG2 VAL A 56 8.067 -0.751 -3.112 1.00 1.37 C ATOM 0 H VAL A 56 9.345 -0.234 -5.535 1.00 0.35 H new ATOM 0 HA VAL A 56 11.504 -0.623 -3.602 1.00 0.40 H new ATOM 0 HB VAL A 56 9.742 -1.406 -1.955 1.00 0.55 H new ATOM 0 HG11 VAL A 56 9.072 0.831 -1.232 1.00 1.00 H new ATOM 0 HG12 VAL A 56 10.787 0.745 -1.697 1.00 1.00 H new ATOM 0 HG13 VAL A 56 9.601 1.480 -2.802 1.00 1.00 H new ATOM 0 HG21 VAL A 56 7.425 -0.568 -2.250 1.00 1.37 H new ATOM 0 HG22 VAL A 56 7.851 -0.017 -3.888 1.00 1.37 H new ATOM 0 HG23 VAL A 56 7.879 -1.753 -3.498 1.00 1.37 H new ATOM 833 N LYS A 57 10.534 -3.174 -3.230 1.00 0.41 N ATOM 834 CA LYS A 57 10.392 -4.595 -3.313 1.00 0.40 C ATOM 835 C LYS A 57 9.622 -5.006 -2.090 1.00 0.45 C ATOM 836 O LYS A 57 10.016 -4.661 -0.972 1.00 0.67 O ATOM 837 CB LYS A 57 11.761 -5.285 -3.330 1.00 0.57 C ATOM 838 CG LYS A 57 11.694 -6.806 -3.460 1.00 1.30 C ATOM 839 CD LYS A 57 13.084 -7.420 -3.451 1.00 1.77 C ATOM 840 CE LYS A 57 13.787 -7.215 -2.115 1.00 2.45 C ATOM 841 NZ LYS A 57 15.194 -7.637 -2.175 1.00 3.34 N ATOM 0 H LYS A 57 10.736 -2.845 -2.286 1.00 0.41 H new ATOM 0 HA LYS A 57 9.880 -4.883 -4.231 1.00 0.40 H new ATOM 0 HB2 LYS A 57 12.346 -4.886 -4.159 1.00 0.57 H new ATOM 0 HB3 LYS A 57 12.294 -5.033 -2.413 1.00 0.57 H new ATOM 0 HG2 LYS A 57 11.106 -7.218 -2.640 1.00 1.30 H new ATOM 0 HG3 LYS A 57 11.182 -7.072 -4.385 1.00 1.30 H new ATOM 0 HD2 LYS A 57 13.011 -8.487 -3.663 1.00 1.77 H new ATOM 0 HD3 LYS A 57 13.682 -6.977 -4.248 1.00 1.77 H new ATOM 0 HE2 LYS A 57 13.733 -6.164 -1.832 1.00 2.45 H new ATOM 0 HE3 LYS A 57 13.269 -7.780 -1.340 1.00 2.45 H new ATOM 0 HZ1 LYS A 57 15.642 -7.484 -1.249 1.00 3.34 H new ATOM 0 HZ2 LYS A 57 15.244 -8.646 -2.421 1.00 3.34 H new ATOM 0 HZ3 LYS A 57 15.693 -7.080 -2.898 1.00 3.34 H new ATOM 855 N ILE A 58 8.513 -5.662 -2.289 1.00 0.36 N ATOM 856 CA ILE A 58 7.660 -6.066 -1.193 1.00 0.42 C ATOM 857 C ILE A 58 7.338 -7.552 -1.341 1.00 0.46 C ATOM 858 O ILE A 58 6.533 -7.939 -2.197 1.00 0.52 O ATOM 859 CB ILE A 58 6.326 -5.252 -1.162 1.00 0.47 C ATOM 860 CG1 ILE A 58 6.606 -3.742 -1.254 1.00 0.48 C ATOM 861 CG2 ILE A 58 5.570 -5.552 0.131 1.00 0.55 C ATOM 862 CD1 ILE A 58 5.365 -2.885 -1.387 1.00 0.57 C ATOM 0 H ILE A 58 8.171 -5.934 -3.211 1.00 0.36 H new ATOM 0 HA ILE A 58 8.190 -5.873 -0.260 1.00 0.42 H new ATOM 0 HB ILE A 58 5.722 -5.548 -2.020 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.154 -3.431 -0.365 1.00 0.48 H new ATOM 0 HG13 ILE A 58 7.255 -3.556 -2.110 1.00 0.48 H new ATOM 0 HG21 ILE A 58 4.641 -4.983 0.149 1.00 0.55 H new ATOM 0 HG22 ILE A 58 5.344 -6.617 0.182 1.00 0.55 H new ATOM 0 HG23 ILE A 58 6.185 -5.270 0.986 1.00 0.55 H new ATOM 0 HD11 ILE A 58 5.652 -1.835 -1.446 1.00 0.57 H new ATOM 0 HD12 ILE A 58 4.825 -3.164 -2.292 1.00 0.57 H new ATOM 0 HD13 ILE A 58 4.723 -3.037 -0.520 1.00 0.57 H new ATOM 874 N PRO A 59 8.032 -8.408 -0.589 1.00 0.47 N ATOM 875 CA PRO A 59 7.810 -9.857 -0.605 1.00 0.53 C ATOM 876 C PRO A 59 6.484 -10.240 0.051 1.00 0.53 C ATOM 877 O PRO A 59 6.043 -9.588 1.003 1.00 0.46 O ATOM 878 CB PRO A 59 8.978 -10.415 0.220 1.00 0.59 C ATOM 879 CG PRO A 59 9.938 -9.289 0.336 1.00 0.63 C ATOM 880 CD PRO A 59 9.112 -8.049 0.321 1.00 0.50 C ATOM 0 HA PRO A 59 7.764 -10.246 -1.622 1.00 0.53 H new ATOM 0 HB2 PRO A 59 8.643 -10.751 1.201 1.00 0.59 H new ATOM 0 HB3 PRO A 59 9.434 -11.274 -0.272 1.00 0.59 H new ATOM 0 HG2 PRO A 59 10.517 -9.362 1.256 1.00 0.63 H new ATOM 0 HG3 PRO A 59 10.650 -9.295 -0.490 1.00 0.63 H new ATOM 0 HD2 PRO A 59 8.740 -7.796 1.314 1.00 0.50 H new ATOM 0 HD3 PRO A 59 9.677 -7.188 -0.037 1.00 0.50 H new ATOM 888 N ASP A 60 5.900 -11.330 -0.431 1.00 0.68 N ATOM 889 CA ASP A 60 4.586 -11.846 0.009 1.00 0.77 C ATOM 890 C ASP A 60 4.519 -12.030 1.530 1.00 0.70 C ATOM 891 O ASP A 60 3.517 -11.696 2.168 1.00 0.69 O ATOM 892 CB ASP A 60 4.276 -13.201 -0.669 1.00 1.08 C ATOM 893 CG ASP A 60 4.162 -13.139 -2.184 1.00 1.50 C ATOM 894 OD1 ASP A 60 5.210 -13.121 -2.878 1.00 2.30 O ATOM 895 OD2 ASP A 60 3.024 -13.138 -2.721 1.00 1.84 O ATOM 0 H ASP A 60 6.329 -11.903 -1.158 1.00 0.68 H new ATOM 0 HA ASP A 60 3.845 -11.102 -0.285 1.00 0.77 H new ATOM 0 HB2 ASP A 60 5.059 -13.912 -0.405 1.00 1.08 H new ATOM 0 HB3 ASP A 60 3.342 -13.590 -0.263 1.00 1.08 H new ATOM 900 N ASP A 61 5.586 -12.544 2.110 1.00 0.75 N ATOM 901 CA ASP A 61 5.620 -12.791 3.556 1.00 0.85 C ATOM 902 C ASP A 61 5.751 -11.500 4.320 1.00 0.71 C ATOM 903 O ASP A 61 5.171 -11.344 5.397 1.00 0.79 O ATOM 904 CB ASP A 61 6.781 -13.704 3.969 1.00 1.13 C ATOM 905 CG ASP A 61 6.775 -15.051 3.309 1.00 1.80 C ATOM 906 OD1 ASP A 61 5.786 -15.805 3.503 1.00 2.31 O ATOM 907 OD2 ASP A 61 7.715 -15.378 2.560 1.00 2.38 O ATOM 0 H ASP A 61 6.440 -12.800 1.615 1.00 0.75 H new ATOM 0 HA ASP A 61 4.678 -13.285 3.796 1.00 0.85 H new ATOM 0 HB2 ASP A 61 7.721 -13.203 3.737 1.00 1.13 H new ATOM 0 HB3 ASP A 61 6.752 -13.842 5.050 1.00 1.13 H new ATOM 912 N ASP A 62 6.478 -10.557 3.740 1.00 0.60 N ATOM 913 CA ASP A 62 6.781 -9.289 4.411 1.00 0.62 C ATOM 914 C ASP A 62 5.525 -8.437 4.474 1.00 0.51 C ATOM 915 O ASP A 62 5.294 -7.725 5.439 1.00 0.61 O ATOM 916 CB ASP A 62 7.900 -8.537 3.677 1.00 0.74 C ATOM 917 CG ASP A 62 8.628 -7.558 4.563 1.00 0.82 C ATOM 918 OD1 ASP A 62 8.045 -6.479 4.868 1.00 1.17 O ATOM 919 OD2 ASP A 62 9.737 -7.830 4.993 1.00 1.52 O ATOM 0 H ASP A 62 6.873 -10.641 2.803 1.00 0.60 H new ATOM 0 HA ASP A 62 7.126 -9.500 5.423 1.00 0.62 H new ATOM 0 HB2 ASP A 62 8.613 -9.258 3.277 1.00 0.74 H new ATOM 0 HB3 ASP A 62 7.475 -8.003 2.827 1.00 0.74 H new ATOM 924 N VAL A 63 4.684 -8.574 3.439 1.00 0.43 N ATOM 925 CA VAL A 63 3.377 -7.899 3.358 1.00 0.46 C ATOM 926 C VAL A 63 2.568 -8.160 4.636 1.00 0.46 C ATOM 927 O VAL A 63 2.044 -7.237 5.264 1.00 0.55 O ATOM 928 CB VAL A 63 2.556 -8.435 2.145 1.00 0.53 C ATOM 929 CG1 VAL A 63 1.186 -7.798 2.088 1.00 0.79 C ATOM 930 CG2 VAL A 63 3.282 -8.191 0.842 1.00 0.73 C ATOM 0 H VAL A 63 4.891 -9.159 2.629 1.00 0.43 H new ATOM 0 HA VAL A 63 3.560 -6.831 3.237 1.00 0.46 H new ATOM 0 HB VAL A 63 2.439 -9.509 2.287 1.00 0.53 H new ATOM 0 HG11 VAL A 63 0.637 -8.191 1.232 1.00 0.79 H new ATOM 0 HG12 VAL A 63 0.641 -8.025 3.004 1.00 0.79 H new ATOM 0 HG13 VAL A 63 1.291 -6.718 1.986 1.00 0.79 H new ATOM 0 HG21 VAL A 63 2.685 -8.576 0.015 1.00 0.73 H new ATOM 0 HG22 VAL A 63 3.440 -7.121 0.708 1.00 0.73 H new ATOM 0 HG23 VAL A 63 4.245 -8.700 0.861 1.00 0.73 H new ATOM 940 N LYS A 64 2.532 -9.421 5.039 1.00 0.46 N ATOM 941 CA LYS A 64 1.752 -9.874 6.192 1.00 0.55 C ATOM 942 C LYS A 64 2.303 -9.329 7.526 1.00 0.54 C ATOM 943 O LYS A 64 1.706 -9.540 8.590 1.00 0.63 O ATOM 944 CB LYS A 64 1.741 -11.406 6.253 1.00 0.68 C ATOM 945 CG LYS A 64 1.165 -12.106 5.031 1.00 0.77 C ATOM 946 CD LYS A 64 1.187 -13.615 5.232 1.00 0.99 C ATOM 947 CE LYS A 64 0.567 -14.370 4.065 1.00 1.17 C ATOM 948 NZ LYS A 64 1.324 -14.213 2.805 1.00 1.24 N ATOM 0 H LYS A 64 3.046 -10.169 4.574 1.00 0.46 H new ATOM 0 HA LYS A 64 0.741 -9.489 6.058 1.00 0.55 H new ATOM 0 HB2 LYS A 64 2.763 -11.754 6.401 1.00 0.68 H new ATOM 0 HB3 LYS A 64 1.170 -11.713 7.129 1.00 0.68 H new ATOM 0 HG2 LYS A 64 0.143 -11.769 4.858 1.00 0.77 H new ATOM 0 HG3 LYS A 64 1.742 -11.841 4.145 1.00 0.77 H new ATOM 0 HD2 LYS A 64 2.217 -13.945 5.367 1.00 0.99 H new ATOM 0 HD3 LYS A 64 0.650 -13.864 6.147 1.00 0.99 H new ATOM 0 HE2 LYS A 64 0.507 -15.429 4.316 1.00 1.17 H new ATOM 0 HE3 LYS A 64 -0.454 -14.019 3.915 1.00 1.17 H new ATOM 0 HZ1 LYS A 64 0.873 -14.776 2.056 1.00 1.24 H new ATOM 0 HZ2 LYS A 64 1.332 -13.211 2.527 1.00 1.24 H new ATOM 0 HZ3 LYS A 64 2.301 -14.541 2.944 1.00 1.24 H new ATOM 962 N ASN A 65 3.423 -8.638 7.480 1.00 0.50 N ATOM 963 CA ASN A 65 4.043 -8.142 8.691 1.00 0.56 C ATOM 964 C ASN A 65 3.606 -6.701 8.967 1.00 0.52 C ATOM 965 O ASN A 65 3.846 -6.164 10.047 1.00 0.65 O ATOM 966 CB ASN A 65 5.579 -8.230 8.603 1.00 0.64 C ATOM 967 CG ASN A 65 6.277 -8.070 9.956 1.00 1.32 C ATOM 968 OD1 ASN A 65 7.367 -7.492 10.044 1.00 1.95 O ATOM 969 ND2 ASN A 65 5.711 -8.647 11.002 1.00 2.07 N ATOM 0 H ASN A 65 3.921 -8.408 6.620 1.00 0.50 H new ATOM 0 HA ASN A 65 3.714 -8.771 9.519 1.00 0.56 H new ATOM 0 HB2 ASN A 65 5.856 -9.192 8.171 1.00 0.64 H new ATOM 0 HB3 ASN A 65 5.941 -7.459 7.923 1.00 0.64 H new ATOM 0 HD21 ASN A 65 6.174 -8.622 11.911 1.00 2.07 H new ATOM 0 HD22 ASN A 65 4.811 -9.117 10.901 1.00 2.07 H new ATOM 976 N LEU A 66 2.939 -6.078 8.005 1.00 0.43 N ATOM 977 CA LEU A 66 2.489 -4.713 8.190 1.00 0.43 C ATOM 978 C LEU A 66 1.000 -4.728 8.515 1.00 0.43 C ATOM 979 O LEU A 66 0.412 -5.808 8.629 1.00 0.47 O ATOM 980 CB LEU A 66 2.786 -3.881 6.944 1.00 0.44 C ATOM 981 CG LEU A 66 4.260 -3.819 6.508 1.00 0.50 C ATOM 982 CD1 LEU A 66 4.403 -2.987 5.255 1.00 0.57 C ATOM 983 CD2 LEU A 66 5.142 -3.256 7.619 1.00 0.60 C ATOM 0 H LEU A 66 2.702 -6.492 7.103 1.00 0.43 H new ATOM 0 HA LEU A 66 3.025 -4.251 9.019 1.00 0.43 H new ATOM 0 HB2 LEU A 66 2.200 -4.281 6.117 1.00 0.44 H new ATOM 0 HB3 LEU A 66 2.437 -2.863 7.119 1.00 0.44 H new ATOM 0 HG LEU A 66 4.590 -4.836 6.297 1.00 0.50 H new ATOM 0 HD11 LEU A 66 5.451 -2.952 4.959 1.00 0.57 H new ATOM 0 HD12 LEU A 66 3.814 -3.432 4.453 1.00 0.57 H new ATOM 0 HD13 LEU A 66 4.047 -1.975 5.448 1.00 0.57 H new ATOM 0 HD21 LEU A 66 6.178 -3.225 7.281 1.00 0.60 H new ATOM 0 HD22 LEU A 66 4.812 -2.248 7.870 1.00 0.60 H new ATOM 0 HD23 LEU A 66 5.067 -3.893 8.501 1.00 0.60 H new ATOM 995 N LYS A 67 0.376 -3.563 8.674 1.00 0.45 N ATOM 996 CA LYS A 67 -1.042 -3.547 9.028 1.00 0.50 C ATOM 997 C LYS A 67 -1.802 -2.352 8.414 1.00 0.43 C ATOM 998 O LYS A 67 -2.811 -2.535 7.742 1.00 0.52 O ATOM 999 CB LYS A 67 -1.223 -3.661 10.565 1.00 0.64 C ATOM 1000 CG LYS A 67 -0.685 -2.499 11.385 1.00 0.85 C ATOM 1001 CD LYS A 67 -0.488 -2.877 12.840 1.00 0.88 C ATOM 1002 CE LYS A 67 0.750 -3.746 13.009 1.00 1.86 C ATOM 1003 NZ LYS A 67 2.003 -2.966 12.859 1.00 2.69 N ATOM 0 H LYS A 67 0.811 -2.647 8.568 1.00 0.45 H new ATOM 0 HA LYS A 67 -1.503 -4.428 8.581 1.00 0.50 H new ATOM 0 HB2 LYS A 67 -2.286 -3.770 10.779 1.00 0.64 H new ATOM 0 HB3 LYS A 67 -0.735 -4.575 10.902 1.00 0.64 H new ATOM 0 HG2 LYS A 67 0.264 -2.167 10.965 1.00 0.85 H new ATOM 0 HG3 LYS A 67 -1.375 -1.658 11.319 1.00 0.85 H new ATOM 0 HD2 LYS A 67 -0.390 -1.975 13.445 1.00 0.88 H new ATOM 0 HD3 LYS A 67 -1.366 -3.411 13.204 1.00 0.88 H new ATOM 0 HE2 LYS A 67 0.731 -4.216 13.992 1.00 1.86 H new ATOM 0 HE3 LYS A 67 0.733 -4.549 12.272 1.00 1.86 H new ATOM 0 HZ1 LYS A 67 2.687 -3.512 12.297 1.00 2.69 H new ATOM 0 HZ2 LYS A 67 1.797 -2.068 12.377 1.00 2.69 H new ATOM 0 HZ3 LYS A 67 2.405 -2.770 13.798 1.00 2.69 H new ATOM 1017 N THR A 68 -1.316 -1.146 8.616 1.00 0.37 N ATOM 1018 CA THR A 68 -1.973 0.007 8.055 1.00 0.35 C ATOM 1019 C THR A 68 -1.094 0.634 6.991 1.00 0.32 C ATOM 1020 O THR A 68 0.023 0.151 6.719 1.00 0.33 O ATOM 1021 CB THR A 68 -2.283 1.084 9.128 1.00 0.38 C ATOM 1022 OG1 THR A 68 -1.066 1.531 9.752 1.00 0.36 O ATOM 1023 CG2 THR A 68 -3.240 0.556 10.178 1.00 0.46 C ATOM 0 H THR A 68 -0.477 -0.943 9.159 1.00 0.37 H new ATOM 0 HA THR A 68 -2.914 -0.339 7.628 1.00 0.35 H new ATOM 0 HB THR A 68 -2.760 1.927 8.627 1.00 0.38 H new ATOM 0 HG1 THR A 68 -0.612 0.768 10.167 1.00 0.36 H new ATOM 0 HG21 THR A 68 -3.437 1.334 10.915 1.00 0.46 H new ATOM 0 HG22 THR A 68 -4.176 0.261 9.702 1.00 0.46 H new ATOM 0 HG23 THR A 68 -2.797 -0.308 10.673 1.00 0.46 H new ATOM 1031 N VAL A 69 -1.545 1.744 6.446 1.00 0.33 N ATOM 1032 CA VAL A 69 -0.757 2.498 5.510 1.00 0.33 C ATOM 1033 C VAL A 69 0.323 3.270 6.263 1.00 0.34 C ATOM 1034 O VAL A 69 1.301 3.724 5.679 1.00 0.36 O ATOM 1035 CB VAL A 69 -1.601 3.466 4.615 1.00 0.39 C ATOM 1036 CG1 VAL A 69 -2.618 2.709 3.788 1.00 0.66 C ATOM 1037 CG2 VAL A 69 -2.304 4.506 5.445 1.00 0.56 C ATOM 0 H VAL A 69 -2.463 2.143 6.641 1.00 0.33 H new ATOM 0 HA VAL A 69 -0.303 1.781 4.825 1.00 0.33 H new ATOM 0 HB VAL A 69 -0.902 3.964 3.943 1.00 0.39 H new ATOM 0 HG11 VAL A 69 -3.187 3.411 3.178 1.00 0.66 H new ATOM 0 HG12 VAL A 69 -2.104 1.999 3.140 1.00 0.66 H new ATOM 0 HG13 VAL A 69 -3.297 2.171 4.450 1.00 0.66 H new ATOM 0 HG21 VAL A 69 -2.881 5.162 4.794 1.00 0.56 H new ATOM 0 HG22 VAL A 69 -2.974 4.016 6.152 1.00 0.56 H new ATOM 0 HG23 VAL A 69 -1.567 5.094 5.992 1.00 0.56 H new ATOM 1047 N GLY A 70 0.167 3.350 7.585 1.00 0.36 N ATOM 1048 CA GLY A 70 1.145 3.990 8.421 1.00 0.38 C ATOM 1049 C GLY A 70 2.380 3.140 8.520 1.00 0.39 C ATOM 1050 O GLY A 70 3.489 3.650 8.591 1.00 0.46 O ATOM 0 H GLY A 70 -0.636 2.973 8.088 1.00 0.36 H new ATOM 0 HA2 GLY A 70 1.400 4.968 8.012 1.00 0.38 H new ATOM 0 HA3 GLY A 70 0.730 4.158 9.415 1.00 0.38 H new ATOM 1054 N ASP A 71 2.175 1.834 8.484 1.00 0.42 N ATOM 1055 CA ASP A 71 3.275 0.864 8.531 1.00 0.50 C ATOM 1056 C ASP A 71 3.877 0.754 7.158 1.00 0.49 C ATOM 1057 O ASP A 71 5.099 0.697 6.991 1.00 0.58 O ATOM 1058 CB ASP A 71 2.766 -0.533 8.913 1.00 0.62 C ATOM 1059 CG ASP A 71 1.973 -0.561 10.172 1.00 0.82 C ATOM 1060 OD1 ASP A 71 0.783 -0.240 10.117 1.00 1.62 O ATOM 1061 OD2 ASP A 71 2.498 -0.934 11.224 1.00 1.00 O ATOM 0 H ASP A 71 1.249 1.410 8.422 1.00 0.42 H new ATOM 0 HA ASP A 71 3.998 1.206 9.271 1.00 0.50 H new ATOM 0 HB2 ASP A 71 2.152 -0.921 8.100 1.00 0.62 H new ATOM 0 HB3 ASP A 71 3.619 -1.204 9.017 1.00 0.62 H new ATOM 1066 N ALA A 72 2.994 0.761 6.166 1.00 0.43 N ATOM 1067 CA ALA A 72 3.363 0.581 4.778 1.00 0.48 C ATOM 1068 C ALA A 72 4.288 1.675 4.331 1.00 0.44 C ATOM 1069 O ALA A 72 5.327 1.405 3.748 1.00 0.47 O ATOM 1070 CB ALA A 72 2.125 0.532 3.898 1.00 0.51 C ATOM 0 H ALA A 72 1.993 0.894 6.310 1.00 0.43 H new ATOM 0 HA ALA A 72 3.888 -0.370 4.683 1.00 0.48 H new ATOM 0 HB1 ALA A 72 2.423 0.396 2.858 1.00 0.51 H new ATOM 0 HB2 ALA A 72 1.492 -0.301 4.206 1.00 0.51 H new ATOM 0 HB3 ALA A 72 1.571 1.465 3.998 1.00 0.51 H new ATOM 1076 N THR A 73 3.925 2.902 4.660 1.00 0.40 N ATOM 1077 CA THR A 73 4.701 4.062 4.306 1.00 0.39 C ATOM 1078 C THR A 73 6.134 3.957 4.788 1.00 0.39 C ATOM 1079 O THR A 73 7.061 4.212 4.020 1.00 0.41 O ATOM 1080 CB THR A 73 4.050 5.340 4.841 1.00 0.37 C ATOM 1081 OG1 THR A 73 3.577 5.140 6.176 1.00 0.36 O ATOM 1082 CG2 THR A 73 2.918 5.770 3.962 1.00 0.46 C ATOM 0 H THR A 73 3.076 3.116 5.184 1.00 0.40 H new ATOM 0 HA THR A 73 4.723 4.110 3.217 1.00 0.39 H new ATOM 0 HB THR A 73 4.806 6.125 4.845 1.00 0.37 H new ATOM 0 HG1 THR A 73 2.674 4.760 6.150 1.00 0.36 H new ATOM 0 HG21 THR A 73 2.472 6.680 4.363 1.00 0.46 H new ATOM 0 HG22 THR A 73 3.291 5.961 2.956 1.00 0.46 H new ATOM 0 HG23 THR A 73 2.166 4.982 3.926 1.00 0.46 H new ATOM 1090 N LYS A 74 6.302 3.543 6.049 1.00 0.47 N ATOM 1091 CA LYS A 74 7.622 3.400 6.646 1.00 0.53 C ATOM 1092 C LYS A 74 8.456 2.411 5.855 1.00 0.48 C ATOM 1093 O LYS A 74 9.586 2.701 5.502 1.00 0.55 O ATOM 1094 CB LYS A 74 7.539 2.917 8.101 1.00 0.65 C ATOM 1095 CG LYS A 74 6.679 3.756 9.030 1.00 1.26 C ATOM 1096 CD LYS A 74 7.082 5.223 9.045 1.00 1.88 C ATOM 1097 CE LYS A 74 6.314 5.994 10.114 1.00 2.66 C ATOM 1098 NZ LYS A 74 4.854 5.749 10.038 1.00 3.54 N ATOM 0 H LYS A 74 5.532 3.302 6.673 1.00 0.47 H new ATOM 0 HA LYS A 74 8.088 4.385 6.628 1.00 0.53 H new ATOM 0 HB2 LYS A 74 7.154 1.897 8.104 1.00 0.65 H new ATOM 0 HB3 LYS A 74 8.549 2.878 8.509 1.00 0.65 H new ATOM 0 HG2 LYS A 74 5.636 3.674 8.724 1.00 1.26 H new ATOM 0 HG3 LYS A 74 6.747 3.355 10.041 1.00 1.26 H new ATOM 0 HD2 LYS A 74 8.153 5.307 9.231 1.00 1.88 H new ATOM 0 HD3 LYS A 74 6.892 5.665 8.067 1.00 1.88 H new ATOM 0 HE2 LYS A 74 6.679 5.706 11.100 1.00 2.66 H new ATOM 0 HE3 LYS A 74 6.508 7.061 10.001 1.00 2.66 H new ATOM 0 HZ1 LYS A 74 4.343 6.639 10.209 1.00 3.54 H new ATOM 0 HZ2 LYS A 74 4.612 5.386 9.094 1.00 3.54 H new ATOM 0 HZ3 LYS A 74 4.581 5.050 10.758 1.00 3.54 H new ATOM 1112 N TYR A 75 7.864 1.260 5.555 1.00 0.45 N ATOM 1113 CA TYR A 75 8.541 0.189 4.836 1.00 0.44 C ATOM 1114 C TYR A 75 8.885 0.593 3.408 1.00 0.40 C ATOM 1115 O TYR A 75 9.973 0.290 2.913 1.00 0.48 O ATOM 1116 CB TYR A 75 7.682 -1.085 4.819 1.00 0.49 C ATOM 1117 CG TYR A 75 8.321 -2.234 4.065 1.00 0.50 C ATOM 1118 CD1 TYR A 75 9.254 -3.046 4.679 1.00 0.68 C ATOM 1119 CD2 TYR A 75 8.002 -2.493 2.732 1.00 0.52 C ATOM 1120 CE1 TYR A 75 9.850 -4.083 4.002 1.00 0.77 C ATOM 1121 CE2 TYR A 75 8.596 -3.530 2.048 1.00 0.61 C ATOM 1122 CZ TYR A 75 9.524 -4.322 2.694 1.00 0.69 C ATOM 1123 OH TYR A 75 10.125 -5.364 2.037 1.00 0.83 O ATOM 0 H TYR A 75 6.899 1.044 5.805 1.00 0.45 H new ATOM 0 HA TYR A 75 9.472 -0.011 5.367 1.00 0.44 H new ATOM 0 HB2 TYR A 75 7.488 -1.397 5.845 1.00 0.49 H new ATOM 0 HB3 TYR A 75 6.716 -0.857 4.368 1.00 0.49 H new ATOM 0 HD1 TYR A 75 9.520 -2.863 5.710 1.00 0.68 H new ATOM 0 HD2 TYR A 75 7.278 -1.870 2.228 1.00 0.52 H new ATOM 0 HE1 TYR A 75 10.575 -4.709 4.501 1.00 0.77 H new ATOM 0 HE2 TYR A 75 8.339 -3.722 1.017 1.00 0.61 H new ATOM 0 HH TYR A 75 10.117 -5.191 1.072 1.00 0.83 H new ATOM 1133 N ILE A 76 7.961 1.248 2.752 1.00 0.37 N ATOM 1134 CA ILE A 76 8.143 1.652 1.374 1.00 0.43 C ATOM 1135 C ILE A 76 9.310 2.615 1.234 1.00 0.52 C ATOM 1136 O ILE A 76 10.304 2.253 0.639 1.00 0.65 O ATOM 1137 CB ILE A 76 6.841 2.213 0.781 1.00 0.45 C ATOM 1138 CG1 ILE A 76 5.809 1.084 0.720 1.00 0.48 C ATOM 1139 CG2 ILE A 76 7.084 2.782 -0.611 1.00 0.59 C ATOM 1140 CD1 ILE A 76 4.447 1.525 0.288 1.00 0.55 C ATOM 0 H ILE A 76 7.063 1.517 3.153 1.00 0.37 H new ATOM 0 HA ILE A 76 8.395 0.766 0.791 1.00 0.43 H new ATOM 0 HB ILE A 76 6.472 3.022 1.411 1.00 0.45 H new ATOM 0 HG12 ILE A 76 6.166 0.317 0.033 1.00 0.48 H new ATOM 0 HG13 ILE A 76 5.734 0.621 1.704 1.00 0.48 H new ATOM 0 HG21 ILE A 76 6.149 3.174 -1.012 1.00 0.59 H new ATOM 0 HG22 ILE A 76 7.819 3.585 -0.553 1.00 0.59 H new ATOM 0 HG23 ILE A 76 7.458 1.995 -1.266 1.00 0.59 H new ATOM 0 HD11 ILE A 76 3.775 0.667 0.271 1.00 0.55 H new ATOM 0 HD12 ILE A 76 4.067 2.270 0.987 1.00 0.55 H new ATOM 0 HD13 ILE A 76 4.505 1.961 -0.710 1.00 0.55 H new ATOM 1152 N LEU A 77 9.224 3.811 1.815 1.00 0.52 N ATOM 1153 CA LEU A 77 10.331 4.760 1.759 1.00 0.71 C ATOM 1154 C LEU A 77 11.645 4.195 2.335 1.00 0.78 C ATOM 1155 O LEU A 77 12.731 4.677 2.032 1.00 0.96 O ATOM 1156 CB LEU A 77 9.953 6.183 2.269 1.00 0.86 C ATOM 1157 CG LEU A 77 9.215 6.318 3.606 1.00 0.88 C ATOM 1158 CD1 LEU A 77 10.075 5.911 4.774 1.00 1.74 C ATOM 1159 CD2 LEU A 77 8.704 7.734 3.787 1.00 0.99 C ATOM 0 H LEU A 77 8.406 4.142 2.326 1.00 0.52 H new ATOM 0 HA LEU A 77 10.544 4.908 0.700 1.00 0.71 H new ATOM 0 HB2 LEU A 77 10.873 6.763 2.340 1.00 0.86 H new ATOM 0 HB3 LEU A 77 9.337 6.655 1.503 1.00 0.86 H new ATOM 0 HG LEU A 77 8.366 5.635 3.579 1.00 0.88 H new ATOM 0 HD11 LEU A 77 9.509 6.024 5.699 1.00 1.74 H new ATOM 0 HD12 LEU A 77 10.377 4.870 4.658 1.00 1.74 H new ATOM 0 HD13 LEU A 77 10.961 6.544 4.811 1.00 1.74 H new ATOM 0 HD21 LEU A 77 8.182 7.813 4.741 1.00 0.99 H new ATOM 0 HD22 LEU A 77 9.544 8.428 3.774 1.00 0.99 H new ATOM 0 HD23 LEU A 77 8.018 7.979 2.977 1.00 0.99 H new ATOM 1171 N ASP A 78 11.519 3.172 3.162 1.00 0.71 N ATOM 1172 CA ASP A 78 12.673 2.437 3.707 1.00 0.84 C ATOM 1173 C ASP A 78 13.350 1.601 2.609 1.00 0.94 C ATOM 1174 O ASP A 78 14.564 1.580 2.484 1.00 1.09 O ATOM 1175 CB ASP A 78 12.204 1.503 4.829 1.00 0.91 C ATOM 1176 CG ASP A 78 13.249 0.543 5.331 1.00 1.15 C ATOM 1177 OD1 ASP A 78 13.416 -0.540 4.738 1.00 1.26 O ATOM 1178 OD2 ASP A 78 13.957 0.881 6.306 1.00 1.32 O ATOM 0 H ASP A 78 10.617 2.818 3.482 1.00 0.71 H new ATOM 0 HA ASP A 78 13.390 3.160 4.097 1.00 0.84 H new ATOM 0 HB2 ASP A 78 11.856 2.109 5.665 1.00 0.91 H new ATOM 0 HB3 ASP A 78 11.347 0.931 4.472 1.00 0.91 H new ATOM 1183 N HIS A 79 12.543 0.953 1.802 1.00 0.95 N ATOM 1184 CA HIS A 79 13.014 0.024 0.768 1.00 1.20 C ATOM 1185 C HIS A 79 13.091 0.636 -0.623 1.00 1.33 C ATOM 1186 O HIS A 79 13.375 -0.078 -1.593 1.00 1.91 O ATOM 1187 CB HIS A 79 12.134 -1.225 0.739 1.00 1.28 C ATOM 1188 CG HIS A 79 12.693 -2.389 1.490 1.00 1.67 C ATOM 1189 ND1 HIS A 79 13.028 -2.365 2.823 1.00 2.09 N ATOM 1190 CD2 HIS A 79 13.003 -3.623 1.059 1.00 2.48 C ATOM 1191 CE1 HIS A 79 13.517 -3.536 3.170 1.00 2.64 C ATOM 1192 NE2 HIS A 79 13.513 -4.315 2.116 1.00 2.89 N ATOM 0 H HIS A 79 11.528 1.048 1.835 1.00 0.95 H new ATOM 0 HA HIS A 79 14.035 -0.239 1.044 1.00 1.20 H new ATOM 0 HB2 HIS A 79 11.157 -0.976 1.153 1.00 1.28 H new ATOM 0 HB3 HIS A 79 11.975 -1.519 -0.298 1.00 1.28 H new ATOM 0 HD1 HIS A 79 12.915 -1.565 3.445 1.00 2.09 H new ATOM 0 HD2 HIS A 79 12.872 -3.999 0.055 1.00 2.48 H new ATOM 0 HE1 HIS A 79 13.863 -3.809 4.156 1.00 2.64 H new ATOM 1201 N GLN A 80 12.819 1.928 -0.731 1.00 0.98 N ATOM 1202 CA GLN A 80 12.880 2.628 -2.019 1.00 1.13 C ATOM 1203 C GLN A 80 14.292 2.664 -2.576 1.00 1.30 C ATOM 1204 O GLN A 80 15.265 2.570 -1.817 1.00 1.51 O ATOM 1205 CB GLN A 80 12.298 4.041 -1.926 1.00 1.35 C ATOM 1206 CG GLN A 80 10.791 4.065 -1.800 1.00 1.44 C ATOM 1207 CD GLN A 80 10.194 5.449 -1.668 1.00 1.52 C ATOM 1208 OE1 GLN A 80 9.094 5.688 -2.127 1.00 2.23 O ATOM 1209 NE2 GLN A 80 10.880 6.356 -1.019 1.00 1.50 N ATOM 0 H GLN A 80 12.553 2.520 0.056 1.00 0.98 H new ATOM 0 HA GLN A 80 12.263 2.058 -2.713 1.00 1.13 H new ATOM 0 HB2 GLN A 80 12.735 4.550 -1.067 1.00 1.35 H new ATOM 0 HB3 GLN A 80 12.590 4.605 -2.812 1.00 1.35 H new ATOM 0 HG2 GLN A 80 10.358 3.578 -2.674 1.00 1.44 H new ATOM 0 HG3 GLN A 80 10.502 3.474 -0.931 1.00 1.44 H new ATOM 0 HE21 GLN A 80 11.801 6.128 -0.644 1.00 1.50 H new ATOM 0 HE22 GLN A 80 10.494 7.291 -0.888 1.00 1.50 H new ATOM 1218 N ALA A 81 14.369 2.782 -3.895 1.00 1.65 N ATOM 1219 CA ALA A 81 15.608 2.811 -4.679 1.00 2.08 C ATOM 1220 C ALA A 81 16.689 3.699 -4.062 1.00 2.73 C ATOM 1221 O ALA A 81 17.578 3.161 -3.376 1.00 3.38 O ATOM 1222 CB ALA A 81 15.305 3.252 -6.104 1.00 2.49 C ATOM 1223 OXT ALA A 81 16.662 4.934 -4.253 1.00 3.20 O ATOM 0 H ALA A 81 13.536 2.864 -4.478 1.00 1.65 H new ATOM 0 HA ALA A 81 16.009 1.798 -4.681 1.00 2.08 H new ATOM 0 HB1 ALA A 81 16.228 3.272 -6.683 1.00 2.49 H new ATOM 0 HB2 ALA A 81 14.606 2.552 -6.561 1.00 2.49 H new ATOM 0 HB3 ALA A 81 14.864 4.249 -6.090 1.00 2.49 H new TER 1229 ALA A 81 HETATM 1230 P24 SXO A 101 -7.542 -10.844 4.064 1.00 1.38 P HETATM 1231 O26 SXO A 101 -6.771 -10.132 5.111 1.00 1.59 O HETATM 1232 O23 SXO A 101 -9.013 -11.040 4.277 1.00 1.70 O HETATM 1233 O27 SXO A 101 -6.892 -12.265 3.867 1.00 1.28 O HETATM 1234 C28 SXO A 101 -5.445 -12.345 3.521 1.00 1.09 C HETATM 1235 C29 SXO A 101 -4.945 -13.785 3.564 1.00 1.13 C HETATM 1236 C30 SXO A 101 -5.118 -14.212 4.973 1.00 1.57 C HETATM 1237 C31 SXO A 101 -5.761 -14.665 2.627 1.00 1.26 C HETATM 1238 C32 SXO A 101 -3.410 -13.899 3.229 1.00 1.44 C HETATM 1239 O33 SXO A 101 -3.063 -15.265 3.024 1.00 1.99 O HETATM 1240 C34 SXO A 101 -3.044 -13.187 1.963 1.00 1.35 C HETATM 1241 O35 SXO A 101 -2.978 -13.811 0.899 1.00 1.90 O HETATM 1242 N36 SXO A 101 -2.770 -11.928 2.088 1.00 1.15 N HETATM 1243 C37 SXO A 101 -2.365 -11.047 1.010 1.00 1.21 C HETATM 1244 C38 SXO A 101 -1.770 -9.763 1.547 1.00 1.09 C HETATM 1245 C39 SXO A 101 -2.790 -8.843 2.172 1.00 0.89 C HETATM 1246 O40 SXO A 101 -3.513 -8.136 1.496 1.00 1.31 O HETATM 1247 N41 SXO A 101 -2.824 -8.861 3.483 1.00 0.78 N HETATM 1248 C42 SXO A 101 -3.720 -8.054 4.274 1.00 0.93 C HETATM 1249 C43 SXO A 101 -3.412 -8.163 5.731 1.00 1.09 C HETATM 1250 S1 SXO A 101 -1.801 -7.606 6.038 1.00 1.27 S HETATM 1251 C1 SXO A 101 -1.989 -5.900 5.661 1.00 0.99 C HETATM 1252 O1 SXO A 101 -3.090 -5.309 5.539 1.00 1.87 O HETATM 1253 C2 SXO A 101 -0.670 -5.169 5.484 1.00 0.95 C HETATM 1254 C3 SXO A 101 -0.323 -4.852 4.033 1.00 0.75 C HETATM 1255 C4 SXO A 101 1.061 -4.217 3.950 1.00 0.78 C HETATM 1256 C5 SXO A 101 1.523 -3.933 2.522 1.00 0.90 C HETATM 1257 C6 SXO A 101 0.633 -2.914 1.830 1.00 0.83 C HETATM 1258 C7 SXO A 101 1.140 -2.539 0.443 1.00 0.79 C HETATM 1259 C8 SXO A 101 2.471 -1.827 0.553 1.00 0.83 C HETATM 0 HO33 SXO A 101 -2.818 -15.403 2.085 1.00 1.99 H new HETATM 0 HN41 SXO A 101 -2.179 -9.482 3.972 1.00 0.78 H new HETATM 0 HN36 SXO A 101 -2.845 -11.523 3.021 1.00 1.15 H new HETATM 0 H43A SXO A 101 -4.125 -7.574 6.307 1.00 1.09 H new HETATM 0 H42A SXO A 101 -3.645 -7.012 3.962 1.00 0.93 H new HETATM 0 H38A SXO A 101 -1.009 -10.007 2.289 1.00 1.09 H new HETATM 0 H37A SXO A 101 -1.635 -11.553 0.378 1.00 1.21 H new HETATM 0 H31B SXO A 101 -6.808 -14.646 2.930 1.00 1.26 H new HETATM 0 H31A SXO A 101 -5.672 -14.291 1.607 1.00 1.26 H new HETATM 0 H30B SXO A 101 -4.531 -13.564 5.624 1.00 1.57 H new HETATM 0 H30A SXO A 101 -6.171 -14.145 5.247 1.00 1.57 H new HETATM 0 H28A SXO A 101 -5.283 -11.931 2.526 1.00 1.09 H new HETATM 0 H8B SXO A 101 2.351 -0.921 1.148 1.00 0.83 H new HETATM 0 H8A SXO A 101 3.196 -2.483 1.034 1.00 0.83 H new HETATM 0 H8 SXO A 101 2.826 -1.563 -0.443 1.00 0.83 H new HETATM 0 H7A SXO A 101 1.247 -3.435 -0.169 1.00 0.79 H new HETATM 0 H7 SXO A 101 0.415 -1.897 -0.057 1.00 0.79 H new HETATM 0 H6A SXO A 101 -0.377 -3.316 1.747 1.00 0.83 H new HETATM 0 H6 SXO A 101 0.569 -2.016 2.445 1.00 0.83 H new HETATM 0 H5A SXO A 101 2.549 -3.566 2.539 1.00 0.90 H new HETATM 0 H5 SXO A 101 1.525 -4.861 1.950 1.00 0.90 H new HETATM 0 H4A SXO A 101 1.057 -3.284 4.513 1.00 0.78 H new HETATM 0 H43 SXO A 101 -3.516 -9.198 6.057 1.00 1.09 H new HETATM 0 H42 SXO A 101 -4.748 -8.367 4.094 1.00 0.93 H new HETATM 0 H4 SXO A 101 1.783 -4.877 4.431 1.00 0.78 H new HETATM 0 H3A SXO A 101 -0.349 -5.765 3.437 1.00 0.75 H new HETATM 0 H38 SXO A 101 -1.267 -9.237 0.735 1.00 1.09 H new HETATM 0 H37 SXO A 101 -3.226 -10.817 0.382 1.00 1.21 H new HETATM 0 H32 SXO A 101 -2.882 -13.453 4.072 1.00 1.44 H new HETATM 0 H31 SXO A 101 -5.388 -15.688 2.672 1.00 1.26 H new HETATM 0 H30 SXO A 101 -4.779 -15.242 5.085 1.00 1.57 H new HETATM 0 H3 SXO A 101 -1.067 -4.176 3.613 1.00 0.75 H new HETATM 0 H2A SXO A 101 -0.704 -4.238 6.050 1.00 0.95 H new HETATM 0 H28 SXO A 101 -4.868 -11.736 4.217 1.00 1.09 H new HETATM 0 H2 SXO A 101 0.129 -5.774 5.913 1.00 0.95 H new