USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 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 67 ASN : amide:sc= 0 X(o=-0.29,f=-0.71) USER MOD Set 1.2: A 69 THR OG1 : rot 180:sc= -0.293 USER MOD Set 2.1: A 40 SER OG : rot 143:sc= 0.114 USER MOD Set 2.2: A 44 LYS NZ :NH3+ 177:sc= 0.112 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.409 X(o=-0.41,f=-0.42) USER MOD Single : A 18 ASN : amide:sc= -1.79 K(o=-1.8,f=-8.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.76 K(o=0.76,f=-6.7!) USER MOD Single : A 27 SER OG : rot 13:sc= 0.284 USER MOD Single : A 30 GLN : amide:sc= -0.401 K(o=-0.4,f=-1.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -171:sc= 1.2 (180deg=1.03) USER MOD Single : A 36 HIS : no HE2:sc= 0.157 K(o=0.16,f=-0.87) USER MOD Single : A 37 THR OG1 : rot 80:sc= -1.28 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 76:sc= 0.0195 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.76 K(o=-0.76,f=-1.8) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.492 USER MOD Single : A 74 GLN : amide:sc= -0.282 X(o=-0.28,f=0.067) USER MOD Single : A 77 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -3.17 K(o=-3.2,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -18.174 -3.409 3.438 1.00 0.00 N ATOM 18 CA ASP A 15 -17.485 -2.937 2.239 1.00 0.00 C ATOM 19 C ASP A 15 -16.060 -2.488 2.557 1.00 0.00 C ATOM 20 O ASP A 15 -15.849 -1.423 3.141 1.00 0.00 O ATOM 21 CB ASP A 15 -18.266 -1.786 1.599 1.00 0.00 C ATOM 22 CG ASP A 15 -19.200 -2.259 0.503 1.00 0.00 C ATOM 23 OD1 ASP A 15 -18.710 -2.566 -0.603 1.00 0.00 O ATOM 24 OD2 ASP A 15 -20.423 -2.325 0.752 1.00 0.00 O ATOM 0 HA ASP A 15 -17.429 -3.768 1.536 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.843 -1.271 2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.565 -1.060 1.187 1.00 0.00 H new ATOM 29 N HIS A 16 -15.085 -3.309 2.162 1.00 0.00 N ATOM 30 CA HIS A 16 -13.674 -3.003 2.394 1.00 0.00 C ATOM 31 C HIS A 16 -12.793 -3.656 1.330 1.00 0.00 C ATOM 32 O HIS A 16 -13.017 -4.807 0.950 1.00 0.00 O ATOM 33 CB HIS A 16 -13.241 -3.480 3.784 1.00 0.00 C ATOM 34 CG HIS A 16 -13.832 -2.688 4.912 1.00 0.00 C ATOM 35 ND1 HIS A 16 -14.904 -3.128 5.662 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.489 -1.481 5.423 1.00 0.00 C ATOM 37 CE1 HIS A 16 -15.194 -2.226 6.584 1.00 0.00 C ATOM 38 NE2 HIS A 16 -14.350 -1.219 6.461 1.00 0.00 N ATOM 0 H HIS A 16 -15.248 -4.192 1.679 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.553 -1.921 2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.522 -4.526 3.902 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.154 -3.433 3.851 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -12.688 -0.844 5.079 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.987 -2.301 7.314 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.339 -0.381 7.043 1.00 0.00 H new ATOM 47 N ILE A 17 -11.790 -2.917 0.853 1.00 0.00 N ATOM 48 CA ILE A 17 -10.876 -3.431 -0.168 1.00 0.00 C ATOM 49 C ILE A 17 -9.799 -4.317 0.456 1.00 0.00 C ATOM 50 O ILE A 17 -9.162 -3.937 1.441 1.00 0.00 O ATOM 51 CB ILE A 17 -10.204 -2.291 -0.969 1.00 0.00 C ATOM 52 CG1 ILE A 17 -9.336 -1.413 -0.060 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.258 -1.448 -1.669 1.00 0.00 C ATOM 54 CD1 ILE A 17 -8.679 -0.255 -0.782 1.00 0.00 C ATOM 0 H ILE A 17 -11.590 -1.964 1.156 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.478 -4.025 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.555 -2.742 -1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.952 -1.023 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.563 -2.031 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.772 -0.649 -2.229 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.830 -2.075 -2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.929 -1.015 -0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.081 0.322 -0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.036 -0.638 -1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.447 0.386 -1.216 1.00 0.00 H new ATOM 66 N ASN A 18 -9.611 -5.503 -0.120 1.00 0.00 N ATOM 67 CA ASN A 18 -8.621 -6.455 0.380 1.00 0.00 C ATOM 68 C ASN A 18 -7.407 -6.520 -0.545 1.00 0.00 C ATOM 69 O ASN A 18 -7.504 -6.999 -1.676 1.00 0.00 O ATOM 70 CB ASN A 18 -9.240 -7.852 0.511 1.00 0.00 C ATOM 71 CG ASN A 18 -10.516 -7.870 1.340 1.00 0.00 C ATOM 72 OD1 ASN A 18 -11.072 -6.827 1.680 1.00 0.00 O ATOM 73 ND2 ASN A 18 -10.989 -9.066 1.668 1.00 0.00 N ATOM 0 H ASN A 18 -10.132 -5.828 -0.934 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.295 -6.111 1.362 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.456 -8.241 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.511 -8.524 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.843 -9.143 2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.499 -9.908 1.367 1.00 0.00 H new ATOM 80 N LEU A 19 -6.263 -6.039 -0.056 1.00 0.00 N ATOM 81 CA LEU A 19 -5.029 -6.047 -0.841 1.00 0.00 C ATOM 82 C LEU A 19 -3.913 -6.769 -0.089 1.00 0.00 C ATOM 83 O LEU A 19 -3.728 -6.563 1.112 1.00 0.00 O ATOM 84 CB LEU A 19 -4.580 -4.616 -1.174 1.00 0.00 C ATOM 85 CG LEU A 19 -5.673 -3.668 -1.685 1.00 0.00 C ATOM 86 CD1 LEU A 19 -6.532 -4.344 -2.743 1.00 0.00 C ATOM 87 CD2 LEU A 19 -6.533 -3.173 -0.531 1.00 0.00 C ATOM 0 H LEU A 19 -6.166 -5.640 0.878 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.234 -6.578 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.137 -4.178 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.793 -4.669 -1.926 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.186 -2.809 -2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.298 -3.650 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.906 -4.641 -3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.008 -5.227 -2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.303 -2.502 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.005 -4.023 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.909 -2.639 0.185 1.00 0.00 H new ATOM 99 N LYS A 20 -3.167 -7.610 -0.806 1.00 0.00 N ATOM 100 CA LYS A 20 -2.061 -8.355 -0.209 1.00 0.00 C ATOM 101 C LYS A 20 -0.737 -7.641 -0.473 1.00 0.00 C ATOM 102 O LYS A 20 -0.146 -7.786 -1.546 1.00 0.00 O ATOM 103 CB LYS A 20 -2.010 -9.781 -0.766 1.00 0.00 C ATOM 104 CG LYS A 20 -3.092 -10.697 -0.210 1.00 0.00 C ATOM 105 CD LYS A 20 -3.805 -11.454 -1.320 1.00 0.00 C ATOM 106 CE LYS A 20 -5.046 -12.169 -0.805 1.00 0.00 C ATOM 107 NZ LYS A 20 -6.207 -11.245 -0.663 1.00 0.00 N ATOM 0 H LYS A 20 -3.309 -7.791 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.224 -8.408 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.103 -9.741 -1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.033 -10.212 -0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.647 -11.406 0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.816 -10.107 0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.087 -10.760 -2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.123 -12.181 -1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.308 -12.977 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.827 -12.626 0.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.030 -11.774 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.968 -10.488 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.434 -10.828 -1.588 1.00 0.00 H new ATOM 121 N VAL A 21 -0.281 -6.863 0.507 1.00 0.00 N ATOM 122 CA VAL A 21 0.970 -6.121 0.378 1.00 0.00 C ATOM 123 C VAL A 21 2.170 -7.010 0.701 1.00 0.00 C ATOM 124 O VAL A 21 2.397 -7.366 1.859 1.00 0.00 O ATOM 125 CB VAL A 21 0.992 -4.881 1.300 1.00 0.00 C ATOM 126 CG1 VAL A 21 2.224 -4.030 1.027 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.278 -4.058 1.129 1.00 0.00 C ATOM 0 H VAL A 21 -0.759 -6.731 1.398 1.00 0.00 H new ATOM 0 HA VAL A 21 1.036 -5.789 -0.658 1.00 0.00 H new ATOM 0 HB VAL A 21 1.037 -5.226 2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.220 -3.162 1.687 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.122 -4.621 1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.213 -3.697 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.241 -3.190 1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.359 -3.725 0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.144 -4.669 1.383 1.00 0.00 H new ATOM 137 N ALA A 22 2.932 -7.364 -0.333 1.00 0.00 N ATOM 138 CA ALA A 22 4.108 -8.211 -0.169 1.00 0.00 C ATOM 139 C ALA A 22 5.376 -7.374 -0.021 1.00 0.00 C ATOM 140 O ALA A 22 5.696 -6.557 -0.885 1.00 0.00 O ATOM 141 CB ALA A 22 4.241 -9.165 -1.348 1.00 0.00 C ATOM 0 H ALA A 22 2.754 -7.075 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 22 3.979 -8.792 0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.123 -9.791 -1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.354 -9.796 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.341 -8.592 -2.270 1.00 0.00 H new ATOM 147 N GLY A 23 6.095 -7.588 1.077 1.00 0.00 N ATOM 148 CA GLY A 23 7.324 -6.854 1.323 1.00 0.00 C ATOM 149 C GLY A 23 8.512 -7.449 0.588 1.00 0.00 C ATOM 150 O GLY A 23 8.534 -8.647 0.301 1.00 0.00 O ATOM 0 H GLY A 23 5.847 -8.260 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.192 -5.817 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.530 -6.845 2.393 1.00 0.00 H new ATOM 154 N GLN A 24 9.503 -6.609 0.288 1.00 0.00 N ATOM 155 CA GLN A 24 10.708 -7.056 -0.417 1.00 0.00 C ATOM 156 C GLN A 24 11.394 -8.214 0.317 1.00 0.00 C ATOM 157 O GLN A 24 12.066 -9.037 -0.308 1.00 0.00 O ATOM 158 CB GLN A 24 11.693 -5.895 -0.591 1.00 0.00 C ATOM 159 CG GLN A 24 12.226 -5.337 0.719 1.00 0.00 C ATOM 160 CD GLN A 24 11.882 -3.873 0.913 1.00 0.00 C ATOM 161 OE1 GLN A 24 12.519 -2.994 0.334 1.00 0.00 O ATOM 162 NE2 GLN A 24 10.869 -3.603 1.730 1.00 0.00 N ATOM 0 H GLN A 24 9.497 -5.616 0.521 1.00 0.00 H new ATOM 0 HA GLN A 24 10.397 -7.412 -1.399 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.532 -6.232 -1.199 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.201 -5.094 -1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.818 -5.915 1.548 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.309 -5.459 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.368 -4.363 2.190 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.593 -2.636 1.897 1.00 0.00 H new ATOM 171 N ASP A 25 11.228 -8.275 1.641 1.00 0.00 N ATOM 172 CA ASP A 25 11.839 -9.334 2.442 1.00 0.00 C ATOM 173 C ASP A 25 10.881 -10.518 2.645 1.00 0.00 C ATOM 174 O ASP A 25 10.956 -11.217 3.658 1.00 0.00 O ATOM 175 CB ASP A 25 12.289 -8.773 3.798 1.00 0.00 C ATOM 176 CG ASP A 25 13.693 -8.193 3.754 1.00 0.00 C ATOM 177 OD1 ASP A 25 14.035 -7.531 2.748 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.450 -8.399 4.725 1.00 0.00 O ATOM 0 H ASP A 25 10.677 -7.605 2.178 1.00 0.00 H new ATOM 0 HA ASP A 25 12.708 -9.705 1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.590 -8.000 4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.250 -9.565 4.546 1.00 0.00 H new ATOM 183 N GLY A 26 9.991 -10.745 1.674 1.00 0.00 N ATOM 184 CA GLY A 26 9.047 -11.848 1.765 1.00 0.00 C ATOM 185 C GLY A 26 8.099 -11.725 2.945 1.00 0.00 C ATOM 186 O GLY A 26 8.226 -12.461 3.926 1.00 0.00 O ATOM 0 H GLY A 26 9.909 -10.183 0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.466 -11.898 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.599 -12.785 1.846 1.00 0.00 H new ATOM 190 N SER A 27 7.148 -10.795 2.852 1.00 0.00 N ATOM 191 CA SER A 27 6.176 -10.582 3.925 1.00 0.00 C ATOM 192 C SER A 27 4.847 -10.066 3.374 1.00 0.00 C ATOM 193 O SER A 27 4.658 -8.859 3.212 1.00 0.00 O ATOM 194 CB SER A 27 6.729 -9.597 4.961 1.00 0.00 C ATOM 195 OG SER A 27 7.692 -10.218 5.797 1.00 0.00 O ATOM 0 H SER A 27 7.030 -10.179 2.048 1.00 0.00 H new ATOM 0 HA SER A 27 5.997 -11.543 4.406 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.181 -8.745 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.912 -9.208 5.569 1.00 0.00 H new ATOM 0 HG SER A 27 7.958 -11.077 5.408 1.00 0.00 H new ATOM 201 N VAL A 28 3.925 -10.988 3.093 1.00 0.00 N ATOM 202 CA VAL A 28 2.611 -10.622 2.568 1.00 0.00 C ATOM 203 C VAL A 28 1.603 -10.418 3.702 1.00 0.00 C ATOM 204 O VAL A 28 1.255 -11.360 4.418 1.00 0.00 O ATOM 205 CB VAL A 28 2.071 -11.678 1.572 1.00 0.00 C ATOM 206 CG1 VAL A 28 1.887 -13.034 2.244 1.00 0.00 C ATOM 207 CG2 VAL A 28 0.767 -11.202 0.946 1.00 0.00 C ATOM 0 H VAL A 28 4.064 -11.990 3.220 1.00 0.00 H new ATOM 0 HA VAL A 28 2.738 -9.682 2.031 1.00 0.00 H new ATOM 0 HB VAL A 28 2.810 -11.801 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.507 -13.752 1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.845 -13.382 2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.177 -12.939 3.066 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.402 -11.956 0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.025 -11.041 1.728 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.940 -10.267 0.412 1.00 0.00 H new ATOM 217 N VAL A 29 1.145 -9.176 3.863 1.00 0.00 N ATOM 218 CA VAL A 29 0.185 -8.836 4.911 1.00 0.00 C ATOM 219 C VAL A 29 -1.136 -8.350 4.313 1.00 0.00 C ATOM 220 O VAL A 29 -1.147 -7.591 3.342 1.00 0.00 O ATOM 221 CB VAL A 29 0.744 -7.744 5.850 1.00 0.00 C ATOM 222 CG1 VAL A 29 -0.170 -7.543 7.050 1.00 0.00 C ATOM 223 CG2 VAL A 29 2.155 -8.092 6.302 1.00 0.00 C ATOM 0 H VAL A 29 1.425 -8.388 3.279 1.00 0.00 H new ATOM 0 HA VAL A 29 0.007 -9.745 5.485 1.00 0.00 H new ATOM 0 HB VAL A 29 0.785 -6.808 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.244 -6.770 7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.159 -7.239 6.707 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.251 -8.477 7.606 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.529 -7.309 6.962 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.142 -9.042 6.836 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.806 -8.174 5.432 1.00 0.00 H new ATOM 233 N GLN A 30 -2.247 -8.793 4.904 1.00 0.00 N ATOM 234 CA GLN A 30 -3.579 -8.405 4.440 1.00 0.00 C ATOM 235 C GLN A 30 -4.022 -7.086 5.076 1.00 0.00 C ATOM 236 O GLN A 30 -3.724 -6.818 6.242 1.00 0.00 O ATOM 237 CB GLN A 30 -4.594 -9.506 4.768 1.00 0.00 C ATOM 238 CG GLN A 30 -5.557 -9.814 3.630 1.00 0.00 C ATOM 239 CD GLN A 30 -6.979 -10.056 4.108 1.00 0.00 C ATOM 240 OE1 GLN A 30 -7.221 -10.279 5.295 1.00 0.00 O ATOM 241 NE2 GLN A 30 -7.932 -10.018 3.183 1.00 0.00 N ATOM 0 H GLN A 30 -2.250 -9.422 5.707 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.532 -8.267 3.360 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.056 -10.416 5.032 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.167 -9.209 5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.553 -8.985 2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.205 -10.694 3.091 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.691 -9.830 2.210 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.905 -10.177 3.446 1.00 0.00 H new ATOM 250 N PHE A 31 -4.740 -6.268 4.301 1.00 0.00 N ATOM 251 CA PHE A 31 -5.230 -4.977 4.783 1.00 0.00 C ATOM 252 C PHE A 31 -6.670 -4.727 4.324 1.00 0.00 C ATOM 253 O PHE A 31 -7.081 -5.196 3.259 1.00 0.00 O ATOM 254 CB PHE A 31 -4.318 -3.847 4.295 1.00 0.00 C ATOM 255 CG PHE A 31 -3.555 -3.172 5.403 1.00 0.00 C ATOM 256 CD1 PHE A 31 -2.515 -3.826 6.046 1.00 0.00 C ATOM 257 CD2 PHE A 31 -3.878 -1.884 5.800 1.00 0.00 C ATOM 258 CE1 PHE A 31 -1.814 -3.209 7.065 1.00 0.00 C ATOM 259 CE2 PHE A 31 -3.181 -1.262 6.818 1.00 0.00 C ATOM 260 CZ PHE A 31 -2.146 -1.924 7.450 1.00 0.00 C ATOM 0 H PHE A 31 -4.994 -6.479 3.336 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.219 -4.998 5.873 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.611 -4.249 3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.921 -3.103 3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.250 -4.829 5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.684 -1.360 5.308 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.008 -3.730 7.560 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.445 -0.259 7.119 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.597 -1.438 8.243 1.00 0.00 H new ATOM 270 N LYS A 32 -7.431 -3.989 5.139 1.00 0.00 N ATOM 271 CA LYS A 32 -8.829 -3.677 4.825 1.00 0.00 C ATOM 272 C LYS A 32 -9.141 -2.202 5.097 1.00 0.00 C ATOM 273 O LYS A 32 -9.087 -1.753 6.245 1.00 0.00 O ATOM 274 CB LYS A 32 -9.764 -4.564 5.654 1.00 0.00 C ATOM 275 CG LYS A 32 -9.760 -6.024 5.228 1.00 0.00 C ATOM 276 CD LYS A 32 -11.055 -6.415 4.532 1.00 0.00 C ATOM 277 CE LYS A 32 -12.164 -6.716 5.531 1.00 0.00 C ATOM 278 NZ LYS A 32 -13.327 -7.391 4.889 1.00 0.00 N ATOM 0 H LYS A 32 -7.102 -3.597 6.021 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.988 -3.872 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.475 -4.500 6.703 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.780 -4.176 5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.919 -6.205 4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.612 -6.657 6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.370 -5.608 3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.882 -7.291 3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.772 -7.349 6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.495 -5.787 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.058 -7.578 5.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.718 -6.777 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.017 -8.290 4.468 1.00 0.00 H new ATOM 292 N ILE A 33 -9.470 -1.456 4.038 1.00 0.00 N ATOM 293 CA ILE A 33 -9.794 -0.030 4.165 1.00 0.00 C ATOM 294 C ILE A 33 -10.845 0.402 3.138 1.00 0.00 C ATOM 295 O ILE A 33 -11.316 -0.408 2.337 1.00 0.00 O ATOM 296 CB ILE A 33 -8.537 0.861 4.008 1.00 0.00 C ATOM 297 CG1 ILE A 33 -7.911 0.682 2.620 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.521 0.547 5.097 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.658 1.988 1.894 1.00 0.00 C ATOM 0 H ILE A 33 -9.519 -1.814 3.084 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.199 0.103 5.168 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.843 1.902 4.111 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -6.968 0.145 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.568 0.060 2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.644 1.182 4.971 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.966 0.733 6.074 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -7.224 -0.499 5.027 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.214 1.783 0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.601 2.518 1.759 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.976 2.604 2.480 1.00 0.00 H new ATOM 311 N LYS A 34 -11.206 1.688 3.170 1.00 0.00 N ATOM 312 CA LYS A 34 -12.197 2.239 2.243 1.00 0.00 C ATOM 313 C LYS A 34 -11.549 2.603 0.907 1.00 0.00 C ATOM 314 O LYS A 34 -10.364 2.937 0.855 1.00 0.00 O ATOM 315 CB LYS A 34 -12.873 3.479 2.847 1.00 0.00 C ATOM 316 CG LYS A 34 -11.898 4.552 3.320 1.00 0.00 C ATOM 317 CD LYS A 34 -12.070 5.852 2.548 1.00 0.00 C ATOM 318 CE LYS A 34 -11.850 7.068 3.437 1.00 0.00 C ATOM 319 NZ LYS A 34 -12.258 8.334 2.765 1.00 0.00 N ATOM 0 H LYS A 34 -10.826 2.367 3.829 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.953 1.473 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -13.542 3.913 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.491 3.168 3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -12.050 4.738 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.876 4.192 3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.366 5.877 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -13.071 5.891 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.417 6.949 4.360 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.798 7.128 3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.953 9.146 3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.814 8.387 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.293 8.354 2.660 1.00 0.00 H new ATOM 333 N ARG A 35 -12.333 2.547 -0.172 1.00 0.00 N ATOM 334 CA ARG A 35 -11.829 2.880 -1.508 1.00 0.00 C ATOM 335 C ARG A 35 -12.078 4.354 -1.852 1.00 0.00 C ATOM 336 O ARG A 35 -12.224 4.713 -3.022 1.00 0.00 O ATOM 337 CB ARG A 35 -12.466 1.969 -2.569 1.00 0.00 C ATOM 338 CG ARG A 35 -13.985 2.048 -2.630 1.00 0.00 C ATOM 339 CD ARG A 35 -14.457 2.882 -3.811 1.00 0.00 C ATOM 340 NE ARG A 35 -15.347 3.965 -3.396 1.00 0.00 N ATOM 341 CZ ARG A 35 -16.618 3.788 -3.026 1.00 0.00 C ATOM 342 NH1 ARG A 35 -17.151 2.568 -3.009 1.00 0.00 N ATOM 343 NH2 ARG A 35 -17.356 4.833 -2.667 1.00 0.00 N ATOM 0 H ARG A 35 -13.316 2.275 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.752 2.715 -1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.060 2.230 -3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.175 0.938 -2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.399 1.043 -2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.365 2.480 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.593 3.300 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.975 2.240 -4.524 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.974 4.914 -3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.588 1.762 -3.280 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -18.122 2.440 -2.725 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.952 5.769 -2.674 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -18.327 4.699 -2.384 1.00 0.00 H new ATOM 357 N HIS A 36 -12.111 5.208 -0.826 1.00 0.00 N ATOM 358 CA HIS A 36 -12.326 6.641 -1.015 1.00 0.00 C ATOM 359 C HIS A 36 -11.160 7.440 -0.423 1.00 0.00 C ATOM 360 O HIS A 36 -11.354 8.513 0.156 1.00 0.00 O ATOM 361 CB HIS A 36 -13.646 7.067 -0.362 1.00 0.00 C ATOM 362 CG HIS A 36 -14.303 8.241 -1.024 1.00 0.00 C ATOM 363 ND1 HIS A 36 -13.837 9.534 -0.903 1.00 0.00 N ATOM 364 CD2 HIS A 36 -15.404 8.314 -1.811 1.00 0.00 C ATOM 365 CE1 HIS A 36 -14.623 10.350 -1.582 1.00 0.00 C ATOM 366 NE2 HIS A 36 -15.580 9.635 -2.143 1.00 0.00 N ATOM 0 H HIS A 36 -11.991 4.928 0.147 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.379 6.847 -2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.335 6.223 -0.376 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -13.460 7.310 0.684 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -13.013 9.816 -0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -16.027 7.487 -2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -14.503 11.420 -1.664 1.00 0.00 H new ATOM 375 N THR A 37 -9.947 6.904 -0.568 1.00 0.00 N ATOM 376 CA THR A 37 -8.749 7.556 -0.047 1.00 0.00 C ATOM 377 C THR A 37 -7.512 7.124 -0.839 1.00 0.00 C ATOM 378 O THR A 37 -7.400 5.963 -1.239 1.00 0.00 O ATOM 379 CB THR A 37 -8.572 7.224 1.444 1.00 0.00 C ATOM 380 OG1 THR A 37 -7.511 7.974 2.009 1.00 0.00 O ATOM 381 CG2 THR A 37 -8.293 5.758 1.713 1.00 0.00 C ATOM 0 H THR A 37 -9.770 6.019 -1.043 1.00 0.00 H new ATOM 0 HA THR A 37 -8.866 8.634 -0.156 1.00 0.00 H new ATOM 0 HB THR A 37 -9.526 7.483 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.823 8.880 2.213 1.00 0.00 H new ATOM 0 HG21 THR A 37 -8.180 5.600 2.786 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.123 5.156 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.375 5.463 1.204 1.00 0.00 H new ATOM 389 N PRO A 38 -6.561 8.054 -1.076 1.00 0.00 N ATOM 390 CA PRO A 38 -5.329 7.757 -1.823 1.00 0.00 C ATOM 391 C PRO A 38 -4.447 6.737 -1.106 1.00 0.00 C ATOM 392 O PRO A 38 -4.683 6.410 0.059 1.00 0.00 O ATOM 393 CB PRO A 38 -4.618 9.115 -1.905 1.00 0.00 C ATOM 394 CG PRO A 38 -5.184 9.912 -0.781 1.00 0.00 C ATOM 395 CD PRO A 38 -6.608 9.460 -0.637 1.00 0.00 C ATOM 0 HA PRO A 38 -5.543 7.316 -2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.538 9.002 -1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.801 9.599 -2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.625 9.743 0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.132 10.980 -0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.957 9.549 0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.283 10.052 -1.255 1.00 0.00 H new ATOM 403 N LEU A 39 -3.430 6.236 -1.810 1.00 0.00 N ATOM 404 CA LEU A 39 -2.509 5.249 -1.240 1.00 0.00 C ATOM 405 C LEU A 39 -1.880 5.751 0.065 1.00 0.00 C ATOM 406 O LEU A 39 -1.471 4.949 0.903 1.00 0.00 O ATOM 407 CB LEU A 39 -1.410 4.890 -2.248 1.00 0.00 C ATOM 408 CG LEU A 39 -1.745 3.724 -3.183 1.00 0.00 C ATOM 409 CD1 LEU A 39 -0.680 3.579 -4.260 1.00 0.00 C ATOM 410 CD2 LEU A 39 -1.888 2.430 -2.393 1.00 0.00 C ATOM 0 H LEU A 39 -3.223 6.497 -2.774 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.090 4.355 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.191 5.770 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.500 4.646 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.697 3.936 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.935 2.746 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.627 4.497 -4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.287 3.390 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.126 1.613 -3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.952 2.213 -1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.688 2.537 -1.661 1.00 0.00 H new ATOM 422 N SER A 40 -1.813 7.076 0.235 1.00 0.00 N ATOM 423 CA SER A 40 -1.244 7.673 1.445 1.00 0.00 C ATOM 424 C SER A 40 -1.878 7.082 2.706 1.00 0.00 C ATOM 425 O SER A 40 -1.189 6.836 3.697 1.00 0.00 O ATOM 426 CB SER A 40 -1.438 9.193 1.428 1.00 0.00 C ATOM 427 OG SER A 40 -1.039 9.779 2.657 1.00 0.00 O ATOM 0 H SER A 40 -2.146 7.754 -0.451 1.00 0.00 H new ATOM 0 HA SER A 40 -0.178 7.446 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.860 9.626 0.612 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.485 9.426 1.235 1.00 0.00 H new ATOM 0 HG SER A 40 -0.611 10.644 2.484 1.00 0.00 H new ATOM 433 N LYS A 41 -3.192 6.852 2.662 1.00 0.00 N ATOM 434 CA LYS A 41 -3.910 6.287 3.801 1.00 0.00 C ATOM 435 C LYS A 41 -3.352 4.909 4.159 1.00 0.00 C ATOM 436 O LYS A 41 -2.947 4.673 5.297 1.00 0.00 O ATOM 437 CB LYS A 41 -5.407 6.193 3.491 1.00 0.00 C ATOM 438 CG LYS A 41 -6.230 5.577 4.612 1.00 0.00 C ATOM 439 CD LYS A 41 -7.310 6.526 5.109 1.00 0.00 C ATOM 440 CE LYS A 41 -6.712 7.722 5.834 1.00 0.00 C ATOM 441 NZ LYS A 41 -7.761 8.589 6.443 1.00 0.00 N ATOM 0 H LYS A 41 -3.778 7.049 1.850 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.772 6.946 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.788 7.192 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.544 5.602 2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.691 4.655 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.573 5.309 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.908 6.872 4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.984 5.993 5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.034 7.372 6.613 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.117 8.310 5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.310 9.392 6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.393 8.945 5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.312 8.036 7.130 1.00 0.00 H new ATOM 455 N LEU A 42 -3.322 4.011 3.175 1.00 0.00 N ATOM 456 CA LEU A 42 -2.799 2.661 3.382 1.00 0.00 C ATOM 457 C LEU A 42 -1.297 2.698 3.677 1.00 0.00 C ATOM 458 O LEU A 42 -0.793 1.886 4.451 1.00 0.00 O ATOM 459 CB LEU A 42 -3.075 1.791 2.152 1.00 0.00 C ATOM 460 CG LEU A 42 -2.563 0.349 2.241 1.00 0.00 C ATOM 461 CD1 LEU A 42 -3.667 -0.585 2.717 1.00 0.00 C ATOM 462 CD2 LEU A 42 -2.016 -0.107 0.895 1.00 0.00 C ATOM 0 H LEU A 42 -3.653 4.194 2.228 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.307 2.227 4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.151 1.767 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.622 2.267 1.282 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.753 0.317 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.283 -1.603 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.009 -0.271 3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.501 -0.550 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.657 -1.133 0.977 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.806 -0.058 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.193 0.543 0.598 1.00 0.00 H new ATOM 474 N MET A 43 -0.589 3.648 3.059 1.00 0.00 N ATOM 475 CA MET A 43 0.853 3.792 3.259 1.00 0.00 C ATOM 476 C MET A 43 1.177 4.058 4.728 1.00 0.00 C ATOM 477 O MET A 43 1.874 3.272 5.369 1.00 0.00 O ATOM 478 CB MET A 43 1.407 4.928 2.390 1.00 0.00 C ATOM 479 CG MET A 43 2.195 4.449 1.180 1.00 0.00 C ATOM 480 SD MET A 43 3.636 5.476 0.836 1.00 0.00 S ATOM 481 CE MET A 43 3.971 5.030 -0.866 1.00 0.00 C ATOM 0 H MET A 43 -0.993 4.329 2.416 1.00 0.00 H new ATOM 0 HA MET A 43 1.326 2.856 2.963 1.00 0.00 H new ATOM 0 HB2 MET A 43 0.579 5.549 2.049 1.00 0.00 H new ATOM 0 HB3 MET A 43 2.049 5.561 3.002 1.00 0.00 H new ATOM 0 HG2 MET A 43 2.518 3.421 1.346 1.00 0.00 H new ATOM 0 HG3 MET A 43 1.543 4.441 0.307 1.00 0.00 H new ATOM 0 HE1 MET A 43 4.838 5.585 -1.224 1.00 0.00 H new ATOM 0 HE2 MET A 43 4.173 3.961 -0.929 1.00 0.00 H new ATOM 0 HE3 MET A 43 3.106 5.273 -1.483 1.00 0.00 H new ATOM 491 N LYS A 44 0.662 5.169 5.256 1.00 0.00 N ATOM 492 CA LYS A 44 0.894 5.537 6.652 1.00 0.00 C ATOM 493 C LYS A 44 0.376 4.457 7.602 1.00 0.00 C ATOM 494 O LYS A 44 1.025 4.138 8.595 1.00 0.00 O ATOM 495 CB LYS A 44 0.231 6.881 6.971 1.00 0.00 C ATOM 496 CG LYS A 44 0.812 8.049 6.189 1.00 0.00 C ATOM 497 CD LYS A 44 -0.182 9.193 6.071 1.00 0.00 C ATOM 498 CE LYS A 44 0.514 10.494 5.703 1.00 0.00 C ATOM 499 NZ LYS A 44 -0.446 11.527 5.224 1.00 0.00 N ATOM 0 H LYS A 44 0.082 5.829 4.738 1.00 0.00 H new ATOM 0 HA LYS A 44 1.970 5.631 6.797 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.836 6.809 6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.333 7.082 8.037 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.718 8.403 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.101 7.713 5.193 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.929 8.952 5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.712 9.316 7.016 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.052 10.875 6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.255 10.301 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.064 12.413 5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.905 11.196 4.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.168 11.694 5.953 1.00 0.00 H new ATOM 513 N ALA A 45 -0.794 3.894 7.289 1.00 0.00 N ATOM 514 CA ALA A 45 -1.391 2.845 8.119 1.00 0.00 C ATOM 515 C ALA A 45 -0.533 1.578 8.119 1.00 0.00 C ATOM 516 O ALA A 45 -0.305 0.975 9.166 1.00 0.00 O ATOM 517 CB ALA A 45 -2.803 2.528 7.642 1.00 0.00 C ATOM 0 H ALA A 45 -1.345 4.146 6.469 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.439 3.217 9.142 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.232 1.747 8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.419 3.425 7.707 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.769 2.185 6.608 1.00 0.00 H new ATOM 523 N TYR A 46 -0.061 1.183 6.935 1.00 0.00 N ATOM 524 CA TYR A 46 0.772 -0.013 6.787 1.00 0.00 C ATOM 525 C TYR A 46 2.121 0.152 7.493 1.00 0.00 C ATOM 526 O TYR A 46 2.631 -0.791 8.100 1.00 0.00 O ATOM 527 CB TYR A 46 0.991 -0.315 5.300 1.00 0.00 C ATOM 528 CG TYR A 46 1.676 -1.638 5.025 1.00 0.00 C ATOM 529 CD1 TYR A 46 0.954 -2.826 5.003 1.00 0.00 C ATOM 530 CD2 TYR A 46 3.043 -1.698 4.780 1.00 0.00 C ATOM 531 CE1 TYR A 46 1.572 -4.033 4.742 1.00 0.00 C ATOM 532 CE2 TYR A 46 3.668 -2.903 4.516 1.00 0.00 C ATOM 533 CZ TYR A 46 2.929 -4.068 4.501 1.00 0.00 C ATOM 534 OH TYR A 46 3.548 -5.270 4.237 1.00 0.00 O ATOM 0 H TYR A 46 -0.242 1.676 6.061 1.00 0.00 H new ATOM 0 HA TYR A 46 0.250 -0.847 7.255 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.026 -0.307 4.794 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.586 0.486 4.863 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.109 -2.804 5.193 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.626 -0.789 4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 46 0.995 -4.946 4.727 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.730 -2.932 4.322 1.00 0.00 H new ATOM 0 HH TYR A 46 4.505 -5.120 4.089 1.00 0.00 H new ATOM 544 N SER A 47 2.696 1.353 7.407 1.00 0.00 N ATOM 545 CA SER A 47 3.987 1.637 8.033 1.00 0.00 C ATOM 546 C SER A 47 3.835 1.889 9.532 1.00 0.00 C ATOM 547 O SER A 47 4.572 1.323 10.340 1.00 0.00 O ATOM 548 CB SER A 47 4.648 2.847 7.367 1.00 0.00 C ATOM 549 OG SER A 47 4.722 2.681 5.961 1.00 0.00 O ATOM 0 H SER A 47 2.287 2.144 6.910 1.00 0.00 H new ATOM 0 HA SER A 47 4.621 0.761 7.897 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.081 3.748 7.600 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.650 2.987 7.773 1.00 0.00 H new ATOM 0 HG SER A 47 3.836 2.824 5.568 1.00 0.00 H new ATOM 555 N GLU A 48 2.878 2.741 9.896 1.00 0.00 N ATOM 556 CA GLU A 48 2.630 3.067 11.299 1.00 0.00 C ATOM 557 C GLU A 48 2.292 1.811 12.105 1.00 0.00 C ATOM 558 O GLU A 48 2.704 1.676 13.258 1.00 0.00 O ATOM 559 CB GLU A 48 1.492 4.086 11.413 1.00 0.00 C ATOM 560 CG GLU A 48 1.353 4.698 12.798 1.00 0.00 C ATOM 561 CD GLU A 48 0.253 4.047 13.615 1.00 0.00 C ATOM 562 OE1 GLU A 48 -0.911 4.061 13.162 1.00 0.00 O ATOM 563 OE2 GLU A 48 0.556 3.524 14.707 1.00 0.00 O ATOM 0 H GLU A 48 2.261 3.218 9.238 1.00 0.00 H new ATOM 0 HA GLU A 48 3.541 3.501 11.711 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.657 4.883 10.688 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.554 3.600 11.145 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.300 4.604 13.330 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.147 5.764 12.701 1.00 0.00 H new ATOM 570 N ARG A 49 1.544 0.893 11.489 1.00 0.00 N ATOM 571 CA ARG A 49 1.155 -0.353 12.148 1.00 0.00 C ATOM 572 C ARG A 49 2.362 -1.270 12.361 1.00 0.00 C ATOM 573 O ARG A 49 2.530 -1.845 13.436 1.00 0.00 O ATOM 574 CB ARG A 49 0.092 -1.084 11.322 1.00 0.00 C ATOM 575 CG ARG A 49 -1.328 -0.610 11.590 1.00 0.00 C ATOM 576 CD ARG A 49 -2.341 -1.720 11.345 1.00 0.00 C ATOM 577 NE ARG A 49 -3.684 -1.195 11.090 1.00 0.00 N ATOM 578 CZ ARG A 49 -4.802 -1.918 11.195 1.00 0.00 C ATOM 579 NH1 ARG A 49 -4.746 -3.200 11.546 1.00 0.00 N ATOM 580 NH2 ARG A 49 -5.980 -1.357 10.948 1.00 0.00 N ATOM 0 H ARG A 49 1.196 0.990 10.535 1.00 0.00 H new ATOM 0 HA ARG A 49 0.742 -0.096 13.123 1.00 0.00 H new ATOM 0 HB2 ARG A 49 0.315 -0.953 10.263 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.154 -2.152 11.531 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.409 -0.263 12.620 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.556 0.241 10.948 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.020 -2.322 10.495 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.369 -2.382 12.211 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.771 -0.217 10.815 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.845 -3.638 11.737 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.604 -3.745 11.624 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.031 -0.375 10.678 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.834 -1.909 11.028 1.00 0.00 H new ATOM 594 N GLN A 50 3.194 -1.408 11.328 1.00 0.00 N ATOM 595 CA GLN A 50 4.378 -2.264 11.406 1.00 0.00 C ATOM 596 C GLN A 50 5.456 -1.648 12.296 1.00 0.00 C ATOM 597 O GLN A 50 5.770 -2.181 13.361 1.00 0.00 O ATOM 598 CB GLN A 50 4.943 -2.523 10.005 1.00 0.00 C ATOM 599 CG GLN A 50 5.025 -3.999 9.645 1.00 0.00 C ATOM 600 CD GLN A 50 3.878 -4.447 8.758 1.00 0.00 C ATOM 601 OE1 GLN A 50 4.090 -4.914 7.639 1.00 0.00 O ATOM 602 NE2 GLN A 50 2.653 -4.305 9.254 1.00 0.00 N ATOM 0 H GLN A 50 3.071 -0.940 10.430 1.00 0.00 H new ATOM 0 HA GLN A 50 4.072 -3.211 11.851 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.320 -2.013 9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.939 -2.085 9.937 1.00 0.00 H new ATOM 0 HG2 GLN A 50 5.970 -4.194 9.137 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.026 -4.593 10.559 1.00 0.00 H new ATOM 0 HE21 GLN A 50 2.523 -3.913 10.187 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.843 -4.588 8.702 1.00 0.00 H new ATOM 611 N GLY A 51 6.022 -0.530 11.848 1.00 0.00 N ATOM 612 CA GLY A 51 7.063 0.138 12.607 1.00 0.00 C ATOM 613 C GLY A 51 8.093 0.791 11.707 1.00 0.00 C ATOM 614 O GLY A 51 9.297 0.641 11.917 1.00 0.00 O ATOM 0 H GLY A 51 5.776 -0.074 10.969 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.614 0.894 13.251 1.00 0.00 H new ATOM 0 HA3 GLY A 51 7.556 -0.584 13.258 1.00 0.00 H new ATOM 618 N LEU A 52 7.612 1.513 10.698 1.00 0.00 N ATOM 619 CA LEU A 52 8.483 2.193 9.750 1.00 0.00 C ATOM 620 C LEU A 52 8.214 3.698 9.768 1.00 0.00 C ATOM 621 O LEU A 52 7.665 4.224 10.739 1.00 0.00 O ATOM 622 CB LEU A 52 8.277 1.620 8.340 1.00 0.00 C ATOM 623 CG LEU A 52 8.190 0.092 8.265 1.00 0.00 C ATOM 624 CD1 LEU A 52 7.241 -0.339 7.156 1.00 0.00 C ATOM 625 CD2 LEU A 52 9.573 -0.512 8.053 1.00 0.00 C ATOM 0 H LEU A 52 6.616 1.641 10.517 1.00 0.00 H new ATOM 0 HA LEU A 52 9.520 2.028 10.041 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.362 2.041 7.924 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.099 1.953 7.706 1.00 0.00 H new ATOM 0 HG LEU A 52 7.796 -0.276 9.212 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.194 -1.427 7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.246 0.061 7.352 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.602 0.040 6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.492 -1.598 8.002 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.995 -0.136 7.121 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.222 -0.235 8.884 1.00 0.00 H new ATOM 637 N SER A 53 8.601 4.388 8.698 1.00 0.00 N ATOM 638 CA SER A 53 8.398 5.830 8.604 1.00 0.00 C ATOM 639 C SER A 53 7.538 6.181 7.394 1.00 0.00 C ATOM 640 O SER A 53 7.851 5.798 6.265 1.00 0.00 O ATOM 641 CB SER A 53 9.744 6.554 8.517 1.00 0.00 C ATOM 642 OG SER A 53 10.117 7.094 9.773 1.00 0.00 O ATOM 0 H SER A 53 9.056 3.972 7.885 1.00 0.00 H new ATOM 0 HA SER A 53 7.877 6.157 9.504 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.512 5.860 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.683 7.353 7.778 1.00 0.00 H new ATOM 0 HG SER A 53 10.981 7.549 9.690 1.00 0.00 H new ATOM 648 N MET A 54 6.455 6.919 7.638 1.00 0.00 N ATOM 649 CA MET A 54 5.548 7.331 6.567 1.00 0.00 C ATOM 650 C MET A 54 6.263 8.208 5.534 1.00 0.00 C ATOM 651 O MET A 54 5.809 8.327 4.395 1.00 0.00 O ATOM 652 CB MET A 54 4.334 8.076 7.138 1.00 0.00 C ATOM 653 CG MET A 54 4.693 9.255 8.032 1.00 0.00 C ATOM 654 SD MET A 54 3.576 10.655 7.818 1.00 0.00 S ATOM 655 CE MET A 54 2.909 10.819 9.473 1.00 0.00 C ATOM 0 H MET A 54 6.185 7.243 8.567 1.00 0.00 H new ATOM 0 HA MET A 54 5.203 6.426 6.066 1.00 0.00 H new ATOM 0 HB2 MET A 54 3.719 8.434 6.312 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.725 7.374 7.708 1.00 0.00 H new ATOM 0 HG2 MET A 54 4.673 8.935 9.074 1.00 0.00 H new ATOM 0 HG3 MET A 54 5.713 9.573 7.816 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.200 11.647 9.499 1.00 0.00 H new ATOM 0 HE2 MET A 54 2.401 9.897 9.753 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.720 11.014 10.175 1.00 0.00 H new ATOM 665 N ARG A 55 7.382 8.819 5.936 1.00 0.00 N ATOM 666 CA ARG A 55 8.152 9.680 5.042 1.00 0.00 C ATOM 667 C ARG A 55 9.233 8.891 4.282 1.00 0.00 C ATOM 668 O ARG A 55 10.160 9.484 3.728 1.00 0.00 O ATOM 669 CB ARG A 55 8.789 10.824 5.841 1.00 0.00 C ATOM 670 CG ARG A 55 9.240 12.000 4.987 1.00 0.00 C ATOM 671 CD ARG A 55 10.583 12.539 5.456 1.00 0.00 C ATOM 672 NE ARG A 55 10.722 13.977 5.217 1.00 0.00 N ATOM 673 CZ ARG A 55 11.656 14.740 5.790 1.00 0.00 C ATOM 674 NH1 ARG A 55 12.536 14.206 6.633 1.00 0.00 N ATOM 675 NH2 ARG A 55 11.713 16.039 5.518 1.00 0.00 N ATOM 0 H ARG A 55 7.772 8.731 6.874 1.00 0.00 H new ATOM 0 HA ARG A 55 7.467 10.093 4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.072 11.180 6.581 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.647 10.436 6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.314 11.689 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.492 12.792 5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.700 12.337 6.521 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.384 12.009 4.941 1.00 0.00 H new ATOM 0 HE ARG A 55 10.066 14.422 4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.499 13.209 6.845 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.247 14.794 7.068 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.043 16.454 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.427 16.621 5.956 1.00 0.00 H new ATOM 689 N GLN A 56 9.100 7.560 4.231 1.00 0.00 N ATOM 690 CA GLN A 56 10.053 6.724 3.509 1.00 0.00 C ATOM 691 C GLN A 56 9.439 5.362 3.199 1.00 0.00 C ATOM 692 O GLN A 56 9.733 4.364 3.856 1.00 0.00 O ATOM 693 CB GLN A 56 11.358 6.551 4.306 1.00 0.00 C ATOM 694 CG GLN A 56 11.167 6.024 5.722 1.00 0.00 C ATOM 695 CD GLN A 56 11.707 4.615 5.904 1.00 0.00 C ATOM 696 OE1 GLN A 56 10.997 3.722 6.369 1.00 0.00 O ATOM 697 NE2 GLN A 56 12.969 4.407 5.539 1.00 0.00 N ATOM 0 H GLN A 56 8.343 7.045 4.681 1.00 0.00 H new ATOM 0 HA GLN A 56 10.294 7.224 2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 56 12.013 5.869 3.763 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.869 7.512 4.355 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.665 6.693 6.424 1.00 0.00 H new ATOM 0 HG3 GLN A 56 10.105 6.036 5.969 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.523 5.174 5.158 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.383 3.480 5.640 1.00 0.00 H new ATOM 706 N ILE A 57 8.590 5.339 2.179 1.00 0.00 N ATOM 707 CA ILE A 57 7.920 4.112 1.746 1.00 0.00 C ATOM 708 C ILE A 57 7.675 4.133 0.236 1.00 0.00 C ATOM 709 O ILE A 57 7.655 5.197 -0.386 1.00 0.00 O ATOM 710 CB ILE A 57 6.568 3.907 2.473 1.00 0.00 C ATOM 711 CG1 ILE A 57 6.726 4.071 3.991 1.00 0.00 C ATOM 712 CG2 ILE A 57 5.982 2.539 2.150 1.00 0.00 C ATOM 713 CD1 ILE A 57 7.469 2.929 4.658 1.00 0.00 C ATOM 0 H ILE A 57 8.345 6.163 1.630 1.00 0.00 H new ATOM 0 HA ILE A 57 8.582 3.284 2.001 1.00 0.00 H new ATOM 0 HB ILE A 57 5.880 4.674 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 57 7.255 5.003 4.193 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.738 4.161 4.442 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.033 2.417 2.672 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.819 2.458 1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.675 1.761 2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 57 7.540 3.118 5.729 1.00 0.00 H new ATOM 0 HD12 ILE A 57 6.931 1.997 4.489 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.471 2.851 4.236 1.00 0.00 H new ATOM 725 N ARG A 58 7.490 2.950 -0.345 1.00 0.00 N ATOM 726 CA ARG A 58 7.247 2.825 -1.781 1.00 0.00 C ATOM 727 C ARG A 58 6.384 1.603 -2.087 1.00 0.00 C ATOM 728 O ARG A 58 6.532 0.553 -1.459 1.00 0.00 O ATOM 729 CB ARG A 58 8.579 2.725 -2.533 1.00 0.00 C ATOM 730 CG ARG A 58 8.429 2.721 -4.048 1.00 0.00 C ATOM 731 CD ARG A 58 9.717 3.139 -4.738 1.00 0.00 C ATOM 732 NE ARG A 58 9.471 3.691 -6.071 1.00 0.00 N ATOM 733 CZ ARG A 58 9.027 4.931 -6.298 1.00 0.00 C ATOM 734 NH1 ARG A 58 8.768 5.752 -5.282 1.00 0.00 N ATOM 735 NH2 ARG A 58 8.842 5.351 -7.546 1.00 0.00 N ATOM 0 H ARG A 58 7.504 2.062 0.157 1.00 0.00 H new ATOM 0 HA ARG A 58 6.711 3.714 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.214 3.562 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.092 1.814 -2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.143 1.724 -4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.625 3.398 -4.337 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.231 3.881 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.381 2.278 -4.819 1.00 0.00 H new ATOM 0 HE ARG A 58 9.650 3.092 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.908 5.436 -4.322 1.00 0.00 H new ATOM 0 HH12 ARG A 58 8.429 6.697 -5.463 1.00 0.00 H new ATOM 0 HH21 ARG A 58 9.039 4.727 -8.329 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.503 6.297 -7.721 1.00 0.00 H new ATOM 749 N PHE A 59 5.489 1.747 -3.063 1.00 0.00 N ATOM 750 CA PHE A 59 4.606 0.658 -3.467 1.00 0.00 C ATOM 751 C PHE A 59 4.867 0.272 -4.922 1.00 0.00 C ATOM 752 O PHE A 59 4.926 1.136 -5.802 1.00 0.00 O ATOM 753 CB PHE A 59 3.137 1.059 -3.279 1.00 0.00 C ATOM 754 CG PHE A 59 2.618 0.840 -1.880 1.00 0.00 C ATOM 755 CD1 PHE A 59 2.907 -0.330 -1.193 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.844 1.806 -1.250 1.00 0.00 C ATOM 757 CE1 PHE A 59 2.435 -0.534 0.091 1.00 0.00 C ATOM 758 CE2 PHE A 59 1.371 1.606 0.035 1.00 0.00 C ATOM 759 CZ PHE A 59 1.667 0.435 0.706 1.00 0.00 C ATOM 0 H PHE A 59 5.357 2.611 -3.589 1.00 0.00 H new ATOM 0 HA PHE A 59 4.813 -0.205 -2.835 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.022 2.111 -3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.523 0.490 -3.977 1.00 0.00 H new ATOM 0 HD1 PHE A 59 3.508 -1.092 -1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.609 2.724 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 59 2.667 -1.451 0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 59 0.770 2.365 0.513 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.299 0.278 1.709 1.00 0.00 H new ATOM 769 N ARG A 60 5.033 -1.027 -5.166 1.00 0.00 N ATOM 770 CA ARG A 60 5.297 -1.531 -6.513 1.00 0.00 C ATOM 771 C ARG A 60 4.161 -2.438 -6.985 1.00 0.00 C ATOM 772 O ARG A 60 4.074 -3.596 -6.578 1.00 0.00 O ATOM 773 CB ARG A 60 6.625 -2.298 -6.544 1.00 0.00 C ATOM 774 CG ARG A 60 7.849 -1.406 -6.397 1.00 0.00 C ATOM 775 CD ARG A 60 8.157 -0.664 -7.688 1.00 0.00 C ATOM 776 NE ARG A 60 9.055 -1.423 -8.561 1.00 0.00 N ATOM 777 CZ ARG A 60 10.374 -1.528 -8.372 1.00 0.00 C ATOM 778 NH1 ARG A 60 10.956 -0.932 -7.335 1.00 0.00 N ATOM 779 NH2 ARG A 60 11.112 -2.234 -9.224 1.00 0.00 N ATOM 0 H ARG A 60 4.989 -1.750 -4.448 1.00 0.00 H new ATOM 0 HA ARG A 60 5.363 -0.678 -7.188 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.626 -3.037 -5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.696 -2.846 -7.484 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.683 -0.688 -5.594 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.709 -2.011 -6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.227 -0.458 -8.217 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.610 0.299 -7.452 1.00 0.00 H new ATOM 0 HE ARG A 60 8.648 -1.902 -9.364 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.395 -0.390 -6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.963 -1.017 -7.197 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.671 -2.694 -10.020 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.119 -2.315 -9.081 1.00 0.00 H new ATOM 793 N PHE A 61 3.293 -1.902 -7.842 1.00 0.00 N ATOM 794 CA PHE A 61 2.162 -2.662 -8.370 1.00 0.00 C ATOM 795 C PHE A 61 2.547 -3.375 -9.663 1.00 0.00 C ATOM 796 O PHE A 61 2.672 -2.741 -10.709 1.00 0.00 O ATOM 797 CB PHE A 61 0.970 -1.729 -8.615 1.00 0.00 C ATOM 798 CG PHE A 61 -0.252 -2.424 -9.156 1.00 0.00 C ATOM 799 CD1 PHE A 61 -0.679 -3.624 -8.614 1.00 0.00 C ATOM 800 CD2 PHE A 61 -0.974 -1.871 -10.204 1.00 0.00 C ATOM 801 CE1 PHE A 61 -1.799 -4.263 -9.106 1.00 0.00 C ATOM 802 CE2 PHE A 61 -2.097 -2.507 -10.701 1.00 0.00 C ATOM 803 CZ PHE A 61 -2.510 -3.704 -10.151 1.00 0.00 C ATOM 0 H PHE A 61 3.352 -0.943 -8.185 1.00 0.00 H new ATOM 0 HA PHE A 61 1.879 -3.415 -7.635 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.710 -1.235 -7.679 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.271 -0.948 -9.314 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.129 -4.066 -7.796 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.656 -0.934 -10.636 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.120 -5.200 -8.674 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -2.650 -2.068 -11.518 1.00 0.00 H new ATOM 0 HZ PHE A 61 -3.387 -4.203 -10.537 1.00 0.00 H new ATOM 813 N ASP A 62 2.744 -4.693 -9.574 1.00 0.00 N ATOM 814 CA ASP A 62 3.129 -5.522 -10.724 1.00 0.00 C ATOM 815 C ASP A 62 4.251 -4.870 -11.552 1.00 0.00 C ATOM 816 O ASP A 62 4.208 -4.867 -12.782 1.00 0.00 O ATOM 817 CB ASP A 62 1.902 -5.847 -11.608 1.00 0.00 C ATOM 818 CG ASP A 62 1.364 -4.664 -12.403 1.00 0.00 C ATOM 819 OD1 ASP A 62 0.572 -3.880 -11.840 1.00 0.00 O ATOM 820 OD2 ASP A 62 1.715 -4.537 -13.596 1.00 0.00 O ATOM 0 H ASP A 62 2.642 -5.217 -8.705 1.00 0.00 H new ATOM 0 HA ASP A 62 3.522 -6.459 -10.330 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.171 -6.643 -12.303 1.00 0.00 H new ATOM 0 HB3 ASP A 62 1.105 -6.234 -10.973 1.00 0.00 H new ATOM 825 N GLY A 63 5.257 -4.321 -10.864 1.00 0.00 N ATOM 826 CA GLY A 63 6.374 -3.676 -11.548 1.00 0.00 C ATOM 827 C GLY A 63 6.082 -2.235 -11.955 1.00 0.00 C ATOM 828 O GLY A 63 6.922 -1.588 -12.580 1.00 0.00 O ATOM 0 H GLY A 63 5.318 -4.311 -9.846 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.248 -3.692 -10.897 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.628 -4.253 -12.437 1.00 0.00 H new ATOM 832 N GLN A 64 4.893 -1.731 -11.609 1.00 0.00 N ATOM 833 CA GLN A 64 4.504 -0.365 -11.949 1.00 0.00 C ATOM 834 C GLN A 64 4.700 0.571 -10.753 1.00 0.00 C ATOM 835 O GLN A 64 3.914 0.549 -9.803 1.00 0.00 O ATOM 836 CB GLN A 64 3.040 -0.323 -12.408 1.00 0.00 C ATOM 837 CG GLN A 64 2.699 -1.337 -13.493 1.00 0.00 C ATOM 838 CD GLN A 64 1.709 -0.798 -14.515 1.00 0.00 C ATOM 839 OE1 GLN A 64 2.079 -0.495 -15.650 1.00 0.00 O ATOM 840 NE2 GLN A 64 0.443 -0.677 -14.122 1.00 0.00 N ATOM 0 H GLN A 64 4.184 -2.252 -11.093 1.00 0.00 H new ATOM 0 HA GLN A 64 5.143 -0.026 -12.765 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.395 -0.498 -11.547 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.815 0.678 -12.777 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.614 -1.637 -14.004 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.284 -2.232 -13.030 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.176 -0.939 -13.173 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.260 -0.322 -14.770 1.00 0.00 H new ATOM 849 N PRO A 65 5.762 1.403 -10.783 1.00 0.00 N ATOM 850 CA PRO A 65 6.068 2.350 -9.701 1.00 0.00 C ATOM 851 C PRO A 65 4.902 3.289 -9.404 1.00 0.00 C ATOM 852 O PRO A 65 4.442 4.017 -10.286 1.00 0.00 O ATOM 853 CB PRO A 65 7.265 3.142 -10.241 1.00 0.00 C ATOM 854 CG PRO A 65 7.887 2.248 -11.254 1.00 0.00 C ATOM 855 CD PRO A 65 6.754 1.480 -11.872 1.00 0.00 C ATOM 0 HA PRO A 65 6.270 1.837 -8.761 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.947 4.084 -10.687 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.968 3.388 -9.445 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.425 2.824 -12.007 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.609 1.575 -10.791 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.352 1.991 -12.747 1.00 0.00 H new ATOM 0 HD3 PRO A 65 7.070 0.489 -12.199 1.00 0.00 H new ATOM 863 N ILE A 66 4.429 3.269 -8.157 1.00 0.00 N ATOM 864 CA ILE A 66 3.316 4.124 -7.748 1.00 0.00 C ATOM 865 C ILE A 66 3.622 4.861 -6.443 1.00 0.00 C ATOM 866 O ILE A 66 4.372 4.367 -5.597 1.00 0.00 O ATOM 867 CB ILE A 66 2.004 3.322 -7.587 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.204 2.116 -6.660 1.00 0.00 C ATOM 869 CG2 ILE A 66 1.495 2.871 -8.949 1.00 0.00 C ATOM 870 CD1 ILE A 66 0.930 1.341 -6.397 1.00 0.00 C ATOM 0 H ILE A 66 4.798 2.673 -7.416 1.00 0.00 H new ATOM 0 HA ILE A 66 3.183 4.856 -8.545 1.00 0.00 H new ATOM 0 HB ILE A 66 1.259 3.974 -7.131 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.943 1.447 -7.101 1.00 0.00 H new ATOM 0 HG13 ILE A 66 2.613 2.461 -5.710 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.571 2.307 -8.824 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.306 3.744 -9.574 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.244 2.239 -9.426 1.00 0.00 H new ATOM 0 HD11 ILE A 66 1.144 0.502 -5.735 1.00 0.00 H new ATOM 0 HD12 ILE A 66 0.196 1.996 -5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.531 0.966 -7.340 1.00 0.00 H new ATOM 882 N ASN A 67 3.035 6.051 -6.292 1.00 0.00 N ATOM 883 CA ASN A 67 3.240 6.871 -5.095 1.00 0.00 C ATOM 884 C ASN A 67 1.976 6.923 -4.235 1.00 0.00 C ATOM 885 O ASN A 67 0.892 6.558 -4.691 1.00 0.00 O ATOM 886 CB ASN A 67 3.647 8.293 -5.490 1.00 0.00 C ATOM 887 CG ASN A 67 4.598 8.921 -4.489 1.00 0.00 C ATOM 888 OD1 ASN A 67 4.189 9.708 -3.636 1.00 0.00 O ATOM 889 ND2 ASN A 67 5.877 8.569 -4.581 1.00 0.00 N ATOM 0 H ASN A 67 2.413 6.469 -6.984 1.00 0.00 H new ATOM 0 HA ASN A 67 4.038 6.412 -4.511 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.119 8.273 -6.472 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.754 8.913 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.560 8.955 -3.929 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.175 7.913 -5.303 1.00 0.00 H new ATOM 896 N GLU A 68 2.124 7.389 -2.990 1.00 0.00 N ATOM 897 CA GLU A 68 0.989 7.499 -2.063 1.00 0.00 C ATOM 898 C GLU A 68 -0.118 8.385 -2.638 1.00 0.00 C ATOM 899 O GLU A 68 -1.290 8.231 -2.289 1.00 0.00 O ATOM 900 CB GLU A 68 1.438 8.049 -0.704 1.00 0.00 C ATOM 901 CG GLU A 68 2.353 9.262 -0.794 1.00 0.00 C ATOM 902 CD GLU A 68 3.787 8.937 -0.424 1.00 0.00 C ATOM 903 OE1 GLU A 68 4.467 8.256 -1.221 1.00 0.00 O ATOM 904 OE2 GLU A 68 4.228 9.366 0.663 1.00 0.00 O ATOM 0 H GLU A 68 3.015 7.696 -2.601 1.00 0.00 H new ATOM 0 HA GLU A 68 0.591 6.494 -1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.555 8.316 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 68 1.953 7.259 -0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.324 9.660 -1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 68 1.979 10.045 -0.134 1.00 0.00 H new ATOM 911 N THR A 69 0.258 9.308 -3.524 1.00 0.00 N ATOM 912 CA THR A 69 -0.705 10.211 -4.154 1.00 0.00 C ATOM 913 C THR A 69 -1.714 9.450 -5.025 1.00 0.00 C ATOM 914 O THR A 69 -2.739 10.009 -5.416 1.00 0.00 O ATOM 915 CB THR A 69 0.025 11.259 -5.003 1.00 0.00 C ATOM 916 OG1 THR A 69 1.244 10.741 -5.514 1.00 0.00 O ATOM 917 CG2 THR A 69 0.347 12.524 -4.239 1.00 0.00 C ATOM 0 H THR A 69 1.223 9.450 -3.822 1.00 0.00 H new ATOM 0 HA THR A 69 -1.256 10.708 -3.356 1.00 0.00 H new ATOM 0 HB THR A 69 -0.664 11.504 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.690 11.427 -6.053 1.00 0.00 H new ATOM 0 HG21 THR A 69 0.863 13.224 -4.896 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.577 12.977 -3.879 1.00 0.00 H new ATOM 0 HG23 THR A 69 0.987 12.283 -3.390 1.00 0.00 H new ATOM 925 N ASP A 70 -1.417 8.182 -5.331 1.00 0.00 N ATOM 926 CA ASP A 70 -2.296 7.358 -6.160 1.00 0.00 C ATOM 927 C ASP A 70 -3.725 7.336 -5.618 1.00 0.00 C ATOM 928 O ASP A 70 -3.949 7.460 -4.414 1.00 0.00 O ATOM 929 CB ASP A 70 -1.753 5.932 -6.247 1.00 0.00 C ATOM 930 CG ASP A 70 -2.259 5.191 -7.468 1.00 0.00 C ATOM 931 OD1 ASP A 70 -3.412 4.708 -7.436 1.00 0.00 O ATOM 932 OD2 ASP A 70 -1.504 5.096 -8.457 1.00 0.00 O ATOM 0 H ASP A 70 -0.572 7.706 -5.015 1.00 0.00 H new ATOM 0 HA ASP A 70 -2.321 7.800 -7.156 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.664 5.962 -6.270 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.037 5.383 -5.349 1.00 0.00 H new ATOM 937 N THR A 71 -4.684 7.170 -6.528 1.00 0.00 N ATOM 938 CA THR A 71 -6.101 7.124 -6.169 1.00 0.00 C ATOM 939 C THR A 71 -6.940 6.526 -7.304 1.00 0.00 C ATOM 940 O THR A 71 -7.655 5.548 -7.090 1.00 0.00 O ATOM 941 CB THR A 71 -6.634 8.521 -5.809 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.617 9.508 -5.899 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.224 8.594 -4.416 1.00 0.00 C ATOM 0 H THR A 71 -4.503 7.064 -7.526 1.00 0.00 H new ATOM 0 HA THR A 71 -6.188 6.483 -5.292 1.00 0.00 H new ATOM 0 HB THR A 71 -7.422 8.714 -6.537 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.990 10.384 -5.665 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.582 9.606 -4.225 1.00 0.00 H new ATOM 0 HG22 THR A 71 -8.056 7.894 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.460 8.335 -3.683 1.00 0.00 H new ATOM 951 N PRO A 72 -6.873 7.102 -8.531 1.00 0.00 N ATOM 952 CA PRO A 72 -7.644 6.603 -9.681 1.00 0.00 C ATOM 953 C PRO A 72 -7.462 5.103 -9.907 1.00 0.00 C ATOM 954 O PRO A 72 -8.443 4.360 -9.989 1.00 0.00 O ATOM 955 CB PRO A 72 -7.084 7.398 -10.862 1.00 0.00 C ATOM 956 CG PRO A 72 -6.572 8.657 -10.257 1.00 0.00 C ATOM 957 CD PRO A 72 -6.054 8.280 -8.896 1.00 0.00 C ATOM 0 HA PRO A 72 -8.716 6.734 -9.534 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -6.290 6.850 -11.368 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.855 7.600 -11.605 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -5.782 9.091 -10.869 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.363 9.403 -10.181 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.992 8.038 -8.923 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -6.177 9.093 -8.180 1.00 0.00 H new ATOM 965 N ALA A 73 -6.207 4.660 -9.991 1.00 0.00 N ATOM 966 CA ALA A 73 -5.907 3.244 -10.188 1.00 0.00 C ATOM 967 C ALA A 73 -6.434 2.418 -9.018 1.00 0.00 C ATOM 968 O ALA A 73 -6.902 1.293 -9.196 1.00 0.00 O ATOM 969 CB ALA A 73 -4.408 3.034 -10.348 1.00 0.00 C ATOM 0 H ALA A 73 -5.385 5.260 -9.926 1.00 0.00 H new ATOM 0 HA ALA A 73 -6.404 2.912 -11.100 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -4.203 1.973 -10.494 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -4.052 3.595 -11.212 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.894 3.383 -9.452 1.00 0.00 H new ATOM 975 N GLN A 74 -6.358 2.996 -7.820 1.00 0.00 N ATOM 976 CA GLN A 74 -6.830 2.331 -6.611 1.00 0.00 C ATOM 977 C GLN A 74 -8.359 2.207 -6.600 1.00 0.00 C ATOM 978 O GLN A 74 -8.910 1.349 -5.911 1.00 0.00 O ATOM 979 CB GLN A 74 -6.348 3.089 -5.372 1.00 0.00 C ATOM 980 CG GLN A 74 -6.473 2.286 -4.087 1.00 0.00 C ATOM 981 CD GLN A 74 -6.587 3.162 -2.855 1.00 0.00 C ATOM 982 OE1 GLN A 74 -7.588 3.119 -2.140 1.00 0.00 O ATOM 983 NE2 GLN A 74 -5.559 3.963 -2.601 1.00 0.00 N ATOM 0 H GLN A 74 -5.972 3.927 -7.663 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.415 1.323 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.306 3.375 -5.513 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -6.921 4.011 -5.273 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -7.349 1.641 -4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -5.605 1.635 -3.985 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -4.749 3.966 -3.221 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -5.579 4.576 -1.786 1.00 0.00 H new ATOM 992 N LEU A 75 -9.042 3.055 -7.378 1.00 0.00 N ATOM 993 CA LEU A 75 -10.500 3.015 -7.462 1.00 0.00 C ATOM 994 C LEU A 75 -10.943 1.868 -8.365 1.00 0.00 C ATOM 995 O LEU A 75 -11.949 1.210 -8.098 1.00 0.00 O ATOM 996 CB LEU A 75 -11.049 4.343 -8.001 1.00 0.00 C ATOM 997 CG LEU A 75 -11.783 5.217 -6.979 1.00 0.00 C ATOM 998 CD1 LEU A 75 -13.039 4.519 -6.479 1.00 0.00 C ATOM 999 CD2 LEU A 75 -10.864 5.572 -5.819 1.00 0.00 C ATOM 0 H LEU A 75 -8.606 3.774 -7.956 1.00 0.00 H new ATOM 0 HA LEU A 75 -10.896 2.856 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -10.220 4.917 -8.415 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.730 4.127 -8.824 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.082 6.142 -7.472 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -13.545 5.156 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -13.706 4.324 -7.319 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -12.767 3.576 -6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -11.404 6.193 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -10.530 4.659 -5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -9.999 6.119 -6.194 1.00 0.00 H new ATOM 1011 N GLU A 76 -10.176 1.631 -9.432 1.00 0.00 N ATOM 1012 CA GLU A 76 -10.482 0.557 -10.371 1.00 0.00 C ATOM 1013 C GLU A 76 -10.241 -0.811 -9.731 1.00 0.00 C ATOM 1014 O GLU A 76 -10.982 -1.763 -9.982 1.00 0.00 O ATOM 1015 CB GLU A 76 -9.644 0.699 -11.646 1.00 0.00 C ATOM 1016 CG GLU A 76 -10.483 0.827 -12.908 1.00 0.00 C ATOM 1017 CD GLU A 76 -9.752 1.540 -14.030 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -8.837 0.933 -14.625 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -10.095 2.707 -14.313 1.00 0.00 O ATOM 0 H GLU A 76 -9.341 2.169 -9.664 1.00 0.00 H new ATOM 0 HA GLU A 76 -11.537 0.633 -10.636 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -9.002 1.575 -11.555 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.989 -0.167 -11.740 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -10.777 -0.167 -13.246 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -11.400 1.369 -12.676 1.00 0.00 H new ATOM 1026 N MET A 77 -9.203 -0.897 -8.898 1.00 0.00 N ATOM 1027 CA MET A 77 -8.866 -2.141 -8.213 1.00 0.00 C ATOM 1028 C MET A 77 -9.235 -2.049 -6.734 1.00 0.00 C ATOM 1029 O MET A 77 -8.476 -1.507 -5.928 1.00 0.00 O ATOM 1030 CB MET A 77 -7.373 -2.445 -8.366 1.00 0.00 C ATOM 1031 CG MET A 77 -7.044 -3.259 -9.606 1.00 0.00 C ATOM 1032 SD MET A 77 -7.622 -4.963 -9.488 1.00 0.00 S ATOM 1033 CE MET A 77 -7.320 -5.537 -11.156 1.00 0.00 C ATOM 0 H MET A 77 -8.582 -0.117 -8.683 1.00 0.00 H new ATOM 0 HA MET A 77 -9.436 -2.952 -8.666 1.00 0.00 H new ATOM 0 HB2 MET A 77 -6.821 -1.506 -8.401 1.00 0.00 H new ATOM 0 HB3 MET A 77 -7.028 -2.985 -7.484 1.00 0.00 H new ATOM 0 HG2 MET A 77 -7.495 -2.785 -10.478 1.00 0.00 H new ATOM 0 HG3 MET A 77 -5.965 -3.255 -9.764 1.00 0.00 H new ATOM 0 HE1 MET A 77 -7.627 -6.579 -11.243 1.00 0.00 H new ATOM 0 HE2 MET A 77 -7.891 -4.930 -11.859 1.00 0.00 H new ATOM 0 HE3 MET A 77 -6.257 -5.452 -11.383 1.00 0.00 H new ATOM 1043 N GLU A 78 -10.409 -2.576 -6.385 1.00 0.00 N ATOM 1044 CA GLU A 78 -10.885 -2.543 -5.003 1.00 0.00 C ATOM 1045 C GLU A 78 -11.567 -3.856 -4.616 1.00 0.00 C ATOM 1046 O GLU A 78 -12.777 -3.895 -4.387 1.00 0.00 O ATOM 1047 CB GLU A 78 -11.846 -1.363 -4.792 1.00 0.00 C ATOM 1048 CG GLU A 78 -12.871 -1.184 -5.905 1.00 0.00 C ATOM 1049 CD GLU A 78 -14.293 -1.455 -5.447 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -14.747 -0.790 -4.490 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -14.953 -2.329 -6.047 1.00 0.00 O ATOM 0 H GLU A 78 -11.046 -3.030 -7.039 1.00 0.00 H new ATOM 0 HA GLU A 78 -10.017 -2.411 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -12.372 -1.502 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -11.263 -0.447 -4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -12.807 -0.167 -6.291 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -12.626 -1.854 -6.729 1.00 0.00 H new ATOM 1058 N ASP A 79 -10.779 -4.928 -4.534 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.304 -6.241 -4.164 1.00 0.00 C ATOM 1060 C ASP A 79 -10.172 -7.252 -3.984 1.00 0.00 C ATOM 1061 O ASP A 79 -9.950 -7.756 -2.882 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.296 -6.739 -5.219 1.00 0.00 C ATOM 1063 CG ASP A 79 -13.403 -7.581 -4.616 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -13.124 -8.732 -4.218 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -14.549 -7.091 -4.541 1.00 0.00 O ATOM 0 H ASP A 79 -9.776 -4.912 -4.719 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.826 -6.139 -3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -12.733 -5.884 -5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -11.763 -7.326 -5.967 1.00 0.00 H new ATOM 1070 N GLU A 80 -9.457 -7.536 -5.073 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.342 -8.477 -5.041 1.00 0.00 C ATOM 1072 C GLU A 80 -7.143 -7.912 -5.804 1.00 0.00 C ATOM 1073 O GLU A 80 -6.937 -8.221 -6.980 1.00 0.00 O ATOM 1074 CB GLU A 80 -8.765 -9.828 -5.633 1.00 0.00 C ATOM 1075 CG GLU A 80 -8.125 -11.023 -4.944 1.00 0.00 C ATOM 1076 CD GLU A 80 -8.119 -12.266 -5.814 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -9.204 -12.842 -6.034 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -7.027 -12.662 -6.274 1.00 0.00 O ATOM 0 H GLU A 80 -9.633 -7.125 -5.990 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.049 -8.630 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.849 -9.920 -5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -8.506 -9.848 -6.692 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.101 -10.773 -4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -8.662 -11.234 -4.019 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.359 -7.073 -5.127 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.185 -6.453 -5.737 1.00 0.00 C ATOM 1087 C ASP A 81 -3.938 -6.688 -4.882 1.00 0.00 C ATOM 1088 O ASP A 81 -3.978 -6.544 -3.659 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.430 -4.952 -5.928 1.00 0.00 C ATOM 1090 CG ASP A 81 -4.310 -4.262 -6.683 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -3.233 -4.045 -6.086 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -4.513 -3.933 -7.869 1.00 0.00 O ATOM 0 H ASP A 81 -6.517 -6.807 -4.155 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.015 -6.912 -6.711 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.367 -4.808 -6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -5.547 -4.481 -4.952 1.00 0.00 H new ATOM 1097 N THR A 82 -2.834 -7.056 -5.533 1.00 0.00 N ATOM 1098 CA THR A 82 -1.578 -7.317 -4.829 1.00 0.00 C ATOM 1099 C THR A 82 -0.493 -6.322 -5.237 1.00 0.00 C ATOM 1100 O THR A 82 -0.422 -5.905 -6.396 1.00 0.00 O ATOM 1101 CB THR A 82 -1.101 -8.751 -5.093 1.00 0.00 C ATOM 1102 OG1 THR A 82 -0.664 -8.901 -6.433 1.00 0.00 O ATOM 1103 CG2 THR A 82 -2.168 -9.797 -4.844 1.00 0.00 C ATOM 0 H THR A 82 -2.784 -7.180 -6.544 1.00 0.00 H new ATOM 0 HA THR A 82 -1.767 -7.195 -3.762 1.00 0.00 H new ATOM 0 HB THR A 82 -0.284 -8.911 -4.389 1.00 0.00 H new ATOM 0 HG1 THR A 82 -0.363 -9.822 -6.578 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.762 -10.787 -5.050 1.00 0.00 H new ATOM 0 HG22 THR A 82 -2.491 -9.747 -3.804 1.00 0.00 H new ATOM 0 HG23 THR A 82 -3.020 -9.611 -5.498 1.00 0.00 H new ATOM 1111 N ILE A 83 0.350 -5.947 -4.273 1.00 0.00 N ATOM 1112 CA ILE A 83 1.436 -4.999 -4.521 1.00 0.00 C ATOM 1113 C ILE A 83 2.709 -5.392 -3.770 1.00 0.00 C ATOM 1114 O ILE A 83 2.672 -6.219 -2.857 1.00 0.00 O ATOM 1115 CB ILE A 83 1.038 -3.563 -4.111 1.00 0.00 C ATOM 1116 CG1 ILE A 83 0.295 -3.569 -2.770 1.00 0.00 C ATOM 1117 CG2 ILE A 83 0.186 -2.919 -5.194 1.00 0.00 C ATOM 1118 CD1 ILE A 83 0.494 -2.306 -1.960 1.00 0.00 C ATOM 0 H ILE A 83 0.301 -6.286 -3.312 1.00 0.00 H new ATOM 0 HA ILE A 83 1.630 -5.027 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 83 1.948 -2.974 -3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -0.770 -3.708 -2.955 1.00 0.00 H new ATOM 0 HG13 ILE A 83 0.630 -4.424 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.086 -1.908 -4.890 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.751 -2.878 -6.125 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -0.718 -3.508 -5.344 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -0.061 -2.382 -1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 83 1.554 -2.176 -1.743 1.00 0.00 H new ATOM 0 HD13 ILE A 83 0.132 -1.449 -2.528 1.00 0.00 H new ATOM 1130 N ASP A 84 3.831 -4.783 -4.162 1.00 0.00 N ATOM 1131 CA ASP A 84 5.123 -5.053 -3.536 1.00 0.00 C ATOM 1132 C ASP A 84 5.655 -3.806 -2.834 1.00 0.00 C ATOM 1133 O ASP A 84 6.130 -2.873 -3.484 1.00 0.00 O ATOM 1134 CB ASP A 84 6.135 -5.526 -4.583 1.00 0.00 C ATOM 1135 CG ASP A 84 5.964 -6.990 -4.935 1.00 0.00 C ATOM 1136 OD1 ASP A 84 4.978 -7.324 -5.627 1.00 0.00 O ATOM 1137 OD2 ASP A 84 6.815 -7.803 -4.519 1.00 0.00 O ATOM 0 H ASP A 84 3.868 -4.096 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 84 4.981 -5.840 -2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 84 6.028 -4.924 -5.485 1.00 0.00 H new ATOM 0 HB3 ASP A 84 7.145 -5.361 -4.208 1.00 0.00 H new ATOM 1142 N VAL A 85 5.571 -3.791 -1.505 1.00 0.00 N ATOM 1143 CA VAL A 85 6.044 -2.651 -0.726 1.00 0.00 C ATOM 1144 C VAL A 85 7.561 -2.689 -0.546 1.00 0.00 C ATOM 1145 O VAL A 85 8.106 -3.596 0.087 1.00 0.00 O ATOM 1146 CB VAL A 85 5.352 -2.574 0.653 1.00 0.00 C ATOM 1147 CG1 VAL A 85 5.672 -3.798 1.503 1.00 0.00 C ATOM 1148 CG2 VAL A 85 5.743 -1.293 1.379 1.00 0.00 C ATOM 0 H VAL A 85 5.182 -4.552 -0.948 1.00 0.00 H new ATOM 0 HA VAL A 85 5.783 -1.756 -1.290 1.00 0.00 H new ATOM 0 HB VAL A 85 4.275 -2.560 0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 85 5.170 -3.713 2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.326 -4.696 0.992 1.00 0.00 H new ATOM 0 HG13 VAL A 85 6.749 -3.861 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.245 -1.258 2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 85 6.823 -1.273 1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 85 5.441 -0.431 0.784 1.00 0.00 H new ATOM 1158 N PHE A 86 8.235 -1.693 -1.117 1.00 0.00 N ATOM 1159 CA PHE A 86 9.688 -1.598 -1.033 1.00 0.00 C ATOM 1160 C PHE A 86 10.111 -0.446 -0.125 1.00 0.00 C ATOM 1161 O PHE A 86 9.371 0.525 0.049 1.00 0.00 O ATOM 1162 CB PHE A 86 10.282 -1.414 -2.430 1.00 0.00 C ATOM 1163 CG PHE A 86 10.784 -2.694 -3.034 1.00 0.00 C ATOM 1164 CD1 PHE A 86 9.905 -3.717 -3.356 1.00 0.00 C ATOM 1165 CD2 PHE A 86 12.136 -2.877 -3.277 1.00 0.00 C ATOM 1166 CE1 PHE A 86 10.365 -4.897 -3.909 1.00 0.00 C ATOM 1167 CE2 PHE A 86 12.602 -4.054 -3.829 1.00 0.00 C ATOM 1168 CZ PHE A 86 11.716 -5.066 -4.145 1.00 0.00 C ATOM 0 H PHE A 86 7.795 -0.939 -1.644 1.00 0.00 H new ATOM 0 HA PHE A 86 10.067 -2.525 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 86 9.525 -0.983 -3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.103 -0.699 -2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 86 8.848 -3.590 -3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 86 12.834 -2.090 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 86 9.670 -5.686 -4.156 1.00 0.00 H new ATOM 0 HE2 PHE A 86 13.658 -4.183 -4.014 1.00 0.00 H new ATOM 0 HZ PHE A 86 12.079 -5.988 -4.576 1.00 0.00 H new ATOM 1178 N GLN A 87 11.306 -0.563 0.453 1.00 0.00 N ATOM 1179 CA GLN A 87 11.834 0.463 1.348 1.00 0.00 C ATOM 1180 C GLN A 87 13.339 0.639 1.157 1.00 0.00 C ATOM 1181 O GLN A 87 14.026 -0.268 0.683 1.00 0.00 O ATOM 1182 CB GLN A 87 11.542 0.099 2.807 1.00 0.00 C ATOM 1183 CG GLN A 87 10.169 0.546 3.284 1.00 0.00 C ATOM 1184 CD GLN A 87 9.357 -0.592 3.871 1.00 0.00 C ATOM 1185 OE1 GLN A 87 9.357 -0.809 5.079 1.00 0.00 O ATOM 1186 NE2 GLN A 87 8.659 -1.328 3.012 1.00 0.00 N ATOM 0 H GLN A 87 11.927 -1.360 0.316 1.00 0.00 H new ATOM 0 HA GLN A 87 11.340 1.403 1.103 1.00 0.00 H new ATOM 0 HB2 GLN A 87 11.625 -0.981 2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 87 12.303 0.549 3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 87 10.286 1.329 4.034 1.00 0.00 H new ATOM 0 HG3 GLN A 87 9.623 0.984 2.448 1.00 0.00 H new ATOM 0 HE21 GLN A 87 8.687 -1.113 2.015 1.00 0.00 H new ATOM 0 HE22 GLN A 87 8.095 -2.108 3.349 1.00 0.00 H new