USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 180:sc= 0.247 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00552 USER MOD Single : A 1 MET CE :methyl 171:sc= 0 (180deg=-0.142) USER MOD Single : A 1 MET N :NH3+ -166:sc= 0.981 (180deg=0.836) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.23 (180deg=1.18) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -95:sc= 0.072 USER MOD Single : A 20 SER OG : rot -38:sc=0.000872 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0303 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= 1.33 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -0.256 (180deg=-1.2!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 GLN : amide:sc= 0.465 K(o=0.47,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0727 X(o=-0.073,f=0) USER MOD Single : A 55 THR OG1 : rot -28:sc= 1.2 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= -0.249 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 170:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.248 K(o=0.25,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.573 -7.848 -5.082 1.00 9.67 N ATOM 2 CA MET A 1 11.594 -7.570 -3.610 1.00 10.38 C ATOM 3 C MET A 1 10.211 -8.006 -3.182 1.00 9.62 C ATOM 4 O MET A 1 9.231 -7.817 -3.879 1.00 9.62 O ATOM 5 CB MET A 1 11.852 -6.060 -3.401 1.00 13.77 C ATOM 6 CG MET A 1 12.006 -5.539 -1.941 1.00 16.29 C ATOM 7 SD MET A 1 12.353 -3.804 -1.740 1.00 17.17 S ATOM 8 CE MET A 1 10.725 -3.088 -1.757 1.00 16.11 C ATOM 0 H1 MET A 1 12.543 -7.813 -5.456 1.00 9.67 H new ATOM 0 H2 MET A 1 11.171 -8.792 -5.251 1.00 9.67 H new ATOM 0 H3 MET A 1 10.991 -7.133 -5.562 1.00 9.67 H new ATOM 0 HA MET A 1 12.368 -8.081 -3.037 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.759 -5.798 -3.946 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.031 -5.514 -3.866 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.087 -5.767 -1.400 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.806 -6.103 -1.462 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.788 -2.035 -1.482 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.299 -3.177 -2.756 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.089 -3.612 -1.044 1.00 16.11 H new ATOM 20 N GLN A 2 10.124 -8.635 -2.013 1.00 9.27 N ATOM 21 CA GLN A 2 8.893 -8.945 -1.432 1.00 9.07 C ATOM 22 C GLN A 2 8.418 -7.906 -0.439 1.00 8.72 C ATOM 23 O GLN A 2 9.182 -7.427 0.410 1.00 8.22 O ATOM 24 CB GLN A 2 8.991 -10.309 -0.654 1.00 14.46 C ATOM 25 CG GLN A 2 7.606 -10.990 -0.335 1.00 17.01 C ATOM 26 CD GLN A 2 7.772 -12.432 -0.023 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.075 -12.763 1.168 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.557 -13.352 -1.000 1.00 19.49 N ATOM 0 H GLN A 2 10.932 -8.931 -1.466 1.00 9.27 H new ATOM 0 HA GLN A 2 8.184 -8.992 -2.258 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.594 -11.002 -1.240 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.521 -10.139 0.283 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.136 -10.485 0.509 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.937 -10.875 -1.188 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.316 -13.047 -1.943 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.637 -14.347 -0.790 1.00 19.49 H new ATOM 37 N ILE A 3 7.105 -7.574 -0.488 1.00 5.87 N ATOM 38 CA ILE A 3 6.496 -6.809 0.615 1.00 5.07 C ATOM 39 C ILE A 3 5.263 -7.579 1.029 1.00 4.01 C ATOM 40 O ILE A 3 4.728 -8.337 0.216 1.00 4.61 O ATOM 41 CB ILE A 3 6.205 -5.372 0.452 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.041 -5.146 -0.600 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.448 -4.594 0.109 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.575 -3.732 -0.483 1.00 10.83 C ATOM 0 H ILE A 3 6.472 -7.815 -1.251 1.00 5.87 H new ATOM 0 HA ILE A 3 7.275 -6.738 1.374 1.00 5.07 H new ATOM 0 HB ILE A 3 5.852 -4.986 1.408 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.397 -5.346 -1.610 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.218 -5.835 -0.410 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.197 -3.539 -0.004 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.181 -4.709 0.907 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.866 -4.970 -0.825 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.773 -3.553 -1.199 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.207 -3.553 0.527 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.405 -3.057 -0.692 1.00 10.83 H new ATOM 56 N PHE A 4 4.743 -7.292 2.260 1.00 4.55 N ATOM 57 CA PHE A 4 3.446 -7.741 2.774 1.00 4.68 C ATOM 58 C PHE A 4 2.476 -6.547 2.953 1.00 5.30 C ATOM 59 O PHE A 4 2.918 -5.401 3.116 1.00 5.58 O ATOM 60 CB PHE A 4 3.588 -8.479 4.153 1.00 4.83 C ATOM 61 CG PHE A 4 4.681 -9.516 4.152 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.692 -10.527 3.186 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.636 -9.579 5.145 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.693 -11.498 3.143 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.595 -10.604 5.181 1.00 10.61 C ATOM 66 CZ PHE A 4 6.620 -11.579 4.151 1.00 8.90 C ATOM 0 H PHE A 4 5.249 -6.718 2.934 1.00 4.55 H new ATOM 0 HA PHE A 4 3.046 -8.437 2.037 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.791 -7.745 4.933 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.641 -8.957 4.403 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.902 -10.557 2.451 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.646 -8.821 5.914 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.738 -12.188 2.313 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.310 -10.650 5.989 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.355 -12.370 4.160 1.00 8.90 H new ATOM 76 N VAL A 5 1.182 -6.751 2.775 1.00 4.44 N ATOM 77 CA VAL A 5 0.119 -5.805 3.041 1.00 3.87 C ATOM 78 C VAL A 5 -0.913 -6.530 3.880 1.00 4.93 C ATOM 79 O VAL A 5 -1.244 -7.660 3.605 1.00 6.84 O ATOM 80 CB VAL A 5 -0.475 -5.301 1.719 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.668 -4.400 2.056 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.567 -4.448 0.967 1.00 9.13 C ATOM 0 H VAL A 5 0.827 -7.638 2.418 1.00 4.44 H new ATOM 0 HA VAL A 5 0.483 -4.929 3.577 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.771 -6.148 1.100 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.113 -4.025 1.134 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.411 -4.973 2.611 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.330 -3.560 2.663 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.139 -4.093 0.029 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.851 -3.594 1.582 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.449 -5.053 0.757 1.00 9.13 H new ATOM 92 N LYS A 6 -1.270 -5.888 4.982 1.00 6.04 N ATOM 93 CA LYS A 6 -2.087 -6.528 6.025 1.00 6.12 C ATOM 94 C LYS A 6 -3.318 -5.693 6.176 1.00 6.57 C ATOM 95 O LYS A 6 -3.264 -4.456 6.398 1.00 5.76 O ATOM 96 CB LYS A 6 -1.293 -6.762 7.389 1.00 7.45 C ATOM 97 CG LYS A 6 -2.059 -7.646 8.408 1.00 11.12 C ATOM 98 CD LYS A 6 -1.132 -8.138 9.517 1.00 14.54 C ATOM 99 CE LYS A 6 -1.787 -9.293 10.284 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.793 -10.028 11.099 1.00 20.55 N ATOM 0 H LYS A 6 -1.011 -4.923 5.186 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.362 -7.541 5.730 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.333 -7.228 7.166 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.080 -5.796 7.846 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.880 -7.076 8.843 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.500 -8.500 7.894 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.185 -8.467 9.089 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.906 -7.320 10.201 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.574 -8.904 10.930 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.261 -9.977 9.580 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.265 -10.803 11.606 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.056 -10.419 10.478 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.359 -9.379 11.786 1.00 20.55 H new ATOM 114 N THR A 7 -4.521 -6.322 6.084 1.00 7.41 N ATOM 115 CA THR A 7 -5.874 -5.723 6.020 1.00 7.48 C ATOM 116 C THR A 7 -6.553 -5.480 7.325 1.00 8.75 C ATOM 117 O THR A 7 -6.078 -5.895 8.378 1.00 8.58 O ATOM 118 CB THR A 7 -6.865 -6.515 5.138 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.315 -7.723 5.723 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.185 -6.767 3.811 1.00 9.17 C ATOM 0 H THR A 7 -4.569 -7.340 6.050 1.00 7.41 H new ATOM 0 HA THR A 7 -5.639 -4.756 5.574 1.00 7.48 H new ATOM 0 HB THR A 7 -7.770 -5.921 5.013 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.938 -8.170 5.113 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.856 -7.326 3.159 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.935 -5.815 3.344 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.273 -7.342 3.973 1.00 9.17 H new ATOM 128 N LEU A 8 -7.710 -4.756 7.332 1.00 9.84 N ATOM 129 CA LEU A 8 -8.536 -4.463 8.504 1.00 14.15 C ATOM 130 C LEU A 8 -9.123 -5.733 9.195 1.00 17.37 C ATOM 131 O LEU A 8 -9.106 -5.796 10.444 1.00 17.01 O ATOM 132 CB LEU A 8 -9.590 -3.426 7.995 1.00 16.63 C ATOM 133 CG LEU A 8 -10.688 -2.960 8.930 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.076 -2.217 10.094 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.692 -2.097 8.173 1.00 18.59 C ATOM 0 H LEU A 8 -8.093 -4.352 6.478 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.954 -4.042 9.324 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.045 -2.542 7.664 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.070 -3.853 7.114 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.229 -3.821 9.323 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.865 -1.882 10.767 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.397 -2.879 10.632 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.523 -1.353 9.724 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.476 -1.768 8.855 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.184 -1.227 7.758 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.135 -2.679 7.364 1.00 18.59 H new ATOM 147 N THR A 9 -9.509 -6.775 8.410 1.00 18.33 N ATOM 148 CA THR A 9 -9.988 -8.048 8.950 1.00 19.24 C ATOM 149 C THR A 9 -8.843 -8.916 9.289 1.00 19.48 C ATOM 150 O THR A 9 -9.072 -10.006 9.782 1.00 23.14 O ATOM 151 CB THR A 9 -10.916 -8.718 8.039 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.429 -8.759 6.740 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.216 -7.994 7.948 1.00 19.70 C ATOM 0 H THR A 9 -9.492 -6.742 7.391 1.00 18.33 H new ATOM 0 HA THR A 9 -10.548 -7.837 9.861 1.00 19.24 H new ATOM 0 HB THR A 9 -11.040 -9.720 8.449 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.076 -9.215 6.162 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.879 -8.522 7.262 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.677 -7.948 8.935 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.044 -6.982 7.580 1.00 19.70 H new ATOM 161 N GLY A 10 -7.555 -8.505 9.036 1.00 19.43 N ATOM 162 CA GLY A 10 -6.323 -9.197 9.405 1.00 18.74 C ATOM 163 C GLY A 10 -5.815 -10.219 8.401 1.00 17.62 C ATOM 164 O GLY A 10 -5.005 -11.111 8.765 1.00 19.74 O ATOM 0 H GLY A 10 -7.367 -7.633 8.542 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.543 -8.452 9.564 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.482 -9.700 10.359 1.00 18.74 H new ATOM 168 N LYS A 11 -6.158 -10.170 7.112 1.00 13.56 N ATOM 169 CA LYS A 11 -5.627 -10.979 6.058 1.00 11.91 C ATOM 170 C LYS A 11 -4.343 -10.371 5.691 1.00 10.18 C ATOM 171 O LYS A 11 -4.194 -9.149 5.718 1.00 9.10 O ATOM 172 CB LYS A 11 -6.613 -11.092 4.869 1.00 13.43 C ATOM 173 CG LYS A 11 -6.239 -12.228 3.890 1.00 16.69 C ATOM 174 CD LYS A 11 -7.348 -12.484 2.780 1.00 17.92 C ATOM 175 CE LYS A 11 -7.722 -11.274 1.868 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.572 -11.762 0.816 1.00 21.93 N ATOM 0 H LYS A 11 -6.862 -9.514 6.774 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.476 -12.010 6.378 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.619 -11.264 5.252 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.635 -10.145 4.329 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.295 -11.984 3.403 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.078 -13.147 4.453 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.008 -13.299 2.141 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.255 -12.827 3.278 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.233 -10.504 2.446 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.824 -10.817 1.452 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.920 -10.961 0.251 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.032 -12.408 0.205 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.380 -12.270 1.230 1.00 21.93 H new ATOM 190 N THR A 12 -3.403 -11.194 5.264 1.00 9.63 N ATOM 191 CA THR A 12 -2.134 -10.762 4.888 1.00 9.85 C ATOM 192 C THR A 12 -1.945 -11.201 3.497 1.00 11.66 C ATOM 193 O THR A 12 -2.142 -12.389 3.190 1.00 12.33 O ATOM 194 CB THR A 12 -0.964 -11.172 5.798 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.192 -10.818 7.159 1.00 10.91 O ATOM 196 CG2 THR A 12 0.345 -10.542 5.234 1.00 9.63 C ATOM 0 H THR A 12 -3.537 -12.202 5.179 1.00 9.63 H new ATOM 0 HA THR A 12 -2.107 -9.677 4.992 1.00 9.85 H new ATOM 0 HB THR A 12 -0.869 -12.258 5.796 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.426 -11.098 7.703 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.186 -10.823 5.868 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.517 -10.906 4.221 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.249 -9.456 5.218 1.00 9.63 H new ATOM 204 N ILE A 13 -1.666 -10.244 2.573 1.00 10.42 N ATOM 205 CA ILE A 13 -1.519 -10.484 1.160 1.00 11.84 C ATOM 206 C ILE A 13 -0.061 -10.234 0.892 1.00 10.55 C ATOM 207 O ILE A 13 0.511 -9.276 1.399 1.00 11.92 O ATOM 208 CB ILE A 13 -2.454 -9.685 0.257 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.479 -8.127 0.559 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.906 -10.344 0.215 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.414 -7.328 -0.405 1.00 16.46 C ATOM 0 H ILE A 13 -1.538 -9.264 2.825 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.822 -11.501 0.910 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.037 -9.745 -0.748 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.806 -7.968 1.587 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.466 -7.732 0.482 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.554 -9.756 -0.435 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.833 -11.361 -0.169 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.325 -10.366 1.221 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.386 -6.270 -0.145 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.074 -7.458 -1.432 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.435 -7.698 -0.311 1.00 16.46 H new ATOM 223 N THR A 14 0.619 -11.026 0.074 1.00 9.39 N ATOM 224 CA THR A 14 1.992 -10.853 -0.230 1.00 9.63 C ATOM 225 C THR A 14 2.148 -10.481 -1.673 1.00 11.20 C ATOM 226 O THR A 14 1.392 -10.989 -2.497 1.00 11.63 O ATOM 227 CB THR A 14 2.793 -12.198 -0.108 1.00 10.38 C ATOM 228 OG1 THR A 14 2.688 -12.611 1.260 1.00 16.30 O ATOM 229 CG2 THR A 14 4.294 -12.028 -0.327 1.00 11.66 C ATOM 0 H THR A 14 0.197 -11.825 -0.400 1.00 9.39 H new ATOM 0 HA THR A 14 2.359 -10.097 0.464 1.00 9.63 H new ATOM 0 HB THR A 14 2.388 -12.886 -0.850 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.475 -12.303 1.756 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.788 -12.995 -0.229 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.473 -11.629 -1.325 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.694 -11.339 0.417 1.00 11.66 H new ATOM 237 N LEU A 15 3.104 -9.611 -1.960 1.00 8.29 N ATOM 238 CA LEU A 15 3.300 -9.021 -3.255 1.00 9.03 C ATOM 239 C LEU A 15 4.798 -9.140 -3.669 1.00 8.59 C ATOM 240 O LEU A 15 5.710 -9.443 -2.848 1.00 7.79 O ATOM 241 CB LEU A 15 2.948 -7.480 -3.320 1.00 11.08 C ATOM 242 CG LEU A 15 1.579 -7.207 -2.592 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.465 -5.694 -2.269 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.380 -7.827 -3.375 1.00 15.27 C ATOM 0 H LEU A 15 3.782 -9.292 -1.268 1.00 8.29 H new ATOM 0 HA LEU A 15 2.628 -9.565 -3.919 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.741 -6.898 -2.851 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.887 -7.156 -4.359 1.00 11.08 H new ATOM 0 HG LEU A 15 1.544 -7.721 -1.631 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.518 -5.500 -1.765 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.289 -5.397 -1.620 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.507 -5.120 -3.195 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.548 -7.619 -2.843 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.332 -7.391 -4.373 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.517 -8.905 -3.457 1.00 15.27 H new ATOM 256 N GLU A 16 5.048 -8.995 -4.978 1.00 11.04 N ATOM 257 CA GLU A 16 6.414 -8.698 -5.434 1.00 11.50 C ATOM 258 C GLU A 16 6.406 -7.254 -5.990 1.00 10.13 C ATOM 259 O GLU A 16 5.546 -6.843 -6.782 1.00 9.83 O ATOM 260 CB GLU A 16 6.812 -9.750 -6.495 1.00 17.22 C ATOM 261 CG GLU A 16 8.306 -9.627 -6.982 1.00 23.33 C ATOM 262 CD GLU A 16 8.667 -10.639 -8.020 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.965 -10.894 -9.035 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.700 -11.307 -7.724 1.00 28.90 O ATOM 0 H GLU A 16 4.350 -9.075 -5.717 1.00 11.04 H new ATOM 0 HA GLU A 16 7.151 -8.753 -4.633 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.655 -10.746 -6.082 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.150 -9.653 -7.355 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.470 -8.627 -7.385 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.972 -9.739 -6.126 1.00 23.33 H new ATOM 271 N VAL A 17 7.396 -6.406 -5.485 1.00 8.99 N ATOM 272 CA VAL A 17 7.604 -4.978 -5.958 1.00 8.85 C ATOM 273 C VAL A 17 9.070 -4.800 -6.188 1.00 8.04 C ATOM 274 O VAL A 17 9.900 -5.662 -5.852 1.00 8.99 O ATOM 275 CB VAL A 17 7.182 -4.051 -4.841 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.642 -4.152 -4.761 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.680 -4.645 -3.516 1.00 10.54 C ATOM 0 H VAL A 17 8.052 -6.692 -4.758 1.00 8.99 H new ATOM 0 HA VAL A 17 7.034 -4.768 -6.863 1.00 8.85 H new ATOM 0 HB VAL A 17 7.555 -3.040 -5.008 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.275 -3.501 -3.967 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.207 -3.845 -5.712 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.356 -5.182 -4.547 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.388 -3.993 -2.693 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.240 -5.632 -3.372 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.766 -4.732 -3.542 1.00 10.54 H new ATOM 287 N GLU A 18 9.419 -3.595 -6.677 1.00 7.29 N ATOM 288 CA GLU A 18 10.845 -3.183 -6.630 1.00 7.08 C ATOM 289 C GLU A 18 10.952 -1.880 -5.834 1.00 6.45 C ATOM 290 O GLU A 18 9.893 -1.252 -5.534 1.00 5.28 O ATOM 291 CB GLU A 18 11.521 -3.091 -8.056 1.00 10.28 C ATOM 292 CG GLU A 18 11.299 -4.323 -8.940 1.00 12.65 C ATOM 293 CD GLU A 18 12.264 -4.434 -10.098 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.284 -3.685 -10.186 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.103 -5.366 -10.959 1.00 14.33 O ATOM 0 H GLU A 18 8.777 -2.918 -7.089 1.00 7.29 H new ATOM 0 HA GLU A 18 11.414 -3.961 -6.121 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.134 -2.213 -8.573 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.593 -2.939 -7.928 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.383 -5.218 -8.324 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.281 -4.298 -9.330 1.00 12.65 H new ATOM 302 N PRO A 19 12.099 -1.426 -5.294 1.00 7.24 N ATOM 303 CA PRO A 19 12.159 -0.236 -4.436 1.00 7.07 C ATOM 304 C PRO A 19 11.732 1.038 -5.153 1.00 6.65 C ATOM 305 O PRO A 19 11.335 1.949 -4.458 1.00 6.37 O ATOM 306 CB PRO A 19 13.656 -0.109 -4.028 1.00 7.61 C ATOM 307 CG PRO A 19 14.179 -1.533 -4.125 1.00 8.16 C ATOM 308 CD PRO A 19 13.286 -2.195 -5.244 1.00 7.49 C ATOM 0 HA PRO A 19 11.478 -0.350 -3.593 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.197 0.562 -4.695 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.763 0.289 -3.019 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.235 -1.552 -4.394 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.083 -2.059 -3.175 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.797 -2.189 -6.207 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.068 -3.236 -5.006 1.00 7.49 H new ATOM 316 N SER A 20 11.862 1.217 -6.481 1.00 6.80 N ATOM 317 CA SER A 20 11.544 2.544 -7.021 1.00 6.28 C ATOM 318 C SER A 20 10.139 2.589 -7.666 1.00 8.45 C ATOM 319 O SER A 20 9.693 3.557 -8.211 1.00 7.26 O ATOM 320 CB SER A 20 12.678 2.978 -7.967 1.00 8.57 C ATOM 321 OG SER A 20 12.701 4.361 -8.204 1.00 11.13 O ATOM 0 H SER A 20 12.163 0.513 -7.155 1.00 6.80 H new ATOM 0 HA SER A 20 11.489 3.269 -6.209 1.00 6.28 H new ATOM 0 HB2 SER A 20 13.634 2.673 -7.542 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.570 2.455 -8.917 1.00 8.57 H new ATOM 0 HG SER A 20 11.783 4.696 -8.275 1.00 11.13 H new ATOM 327 N ASP A 21 9.380 1.472 -7.570 1.00 7.50 N ATOM 328 CA ASP A 21 8.027 1.430 -7.837 1.00 7.70 C ATOM 329 C ASP A 21 7.285 2.422 -6.903 1.00 7.08 C ATOM 330 O ASP A 21 7.642 2.701 -5.764 1.00 8.11 O ATOM 331 CB ASP A 21 7.465 -0.047 -7.749 1.00 11.00 C ATOM 332 CG ASP A 21 8.084 -0.974 -8.770 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.708 -0.471 -9.748 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.790 -2.181 -8.726 1.00 18.03 O ATOM 0 H ASP A 21 9.763 0.569 -7.289 1.00 7.50 H new ATOM 0 HA ASP A 21 7.849 1.748 -8.864 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.649 -0.441 -6.749 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.384 -0.028 -7.891 1.00 11.00 H new ATOM 339 N THR A 22 6.258 3.119 -7.455 1.00 5.37 N ATOM 340 CA THR A 22 5.415 4.079 -6.716 1.00 6.01 C ATOM 341 C THR A 22 4.396 3.474 -5.848 1.00 8.01 C ATOM 342 O THR A 22 3.932 2.305 -5.905 1.00 8.11 O ATOM 343 CB THR A 22 4.726 5.119 -7.574 1.00 8.92 C ATOM 344 OG1 THR A 22 3.910 4.563 -8.568 1.00 10.22 O ATOM 345 CG2 THR A 22 5.739 5.974 -8.244 1.00 9.65 C ATOM 0 H THR A 22 5.994 3.025 -8.436 1.00 5.37 H new ATOM 0 HA THR A 22 6.167 4.568 -6.096 1.00 6.01 H new ATOM 0 HB THR A 22 4.095 5.697 -6.899 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.492 5.281 -9.087 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.236 6.720 -8.860 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.347 6.475 -7.491 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.378 5.355 -8.874 1.00 9.65 H new ATOM 353 N ILE A 23 3.981 4.218 -4.843 1.00 8.32 N ATOM 354 CA ILE A 23 2.951 3.845 -3.897 1.00 9.92 C ATOM 355 C ILE A 23 1.611 3.734 -4.688 1.00 10.01 C ATOM 356 O ILE A 23 0.880 2.797 -4.470 1.00 8.71 O ATOM 357 CB ILE A 23 2.785 4.862 -2.793 1.00 10.78 C ATOM 358 CG1 ILE A 23 4.069 5.080 -1.980 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.603 4.492 -1.767 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.531 3.881 -1.144 1.00 12.30 C ATOM 0 H ILE A 23 4.371 5.142 -4.656 1.00 8.32 H new ATOM 0 HA ILE A 23 3.233 2.903 -3.426 1.00 9.92 H new ATOM 0 HB ILE A 23 2.530 5.781 -3.320 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.871 5.353 -2.666 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.917 5.929 -1.313 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.535 5.261 -0.998 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.658 4.434 -2.307 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.814 3.530 -1.300 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.445 4.141 -0.610 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.754 3.617 -0.427 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.723 3.032 -1.800 1.00 12.30 H new ATOM 372 N GLU A 24 1.307 4.546 -5.682 1.00 9.54 N ATOM 373 CA GLU A 24 0.163 4.370 -6.550 1.00 11.81 C ATOM 374 C GLU A 24 0.157 3.039 -7.314 1.00 11.14 C ATOM 375 O GLU A 24 -0.857 2.320 -7.359 1.00 10.62 O ATOM 376 CB GLU A 24 0.015 5.503 -7.557 1.00 19.24 C ATOM 377 CG GLU A 24 -1.143 5.336 -8.542 1.00 27.76 C ATOM 378 CD GLU A 24 -1.220 6.411 -9.649 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.405 7.599 -9.353 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.060 6.049 -10.845 1.00 36.51 O ATOM 0 H GLU A 24 1.865 5.368 -5.913 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.684 4.372 -5.864 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.120 6.438 -7.014 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.943 5.593 -8.121 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.061 4.356 -9.013 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.079 5.344 -7.984 1.00 27.76 H new ATOM 387 N ASN A 25 1.326 2.611 -7.809 1.00 9.43 N ATOM 388 CA ASN A 25 1.527 1.305 -8.413 1.00 10.96 C ATOM 389 C ASN A 25 1.316 0.145 -7.475 1.00 9.68 C ATOM 390 O ASN A 25 0.736 -0.896 -7.805 1.00 9.33 O ATOM 391 CB ASN A 25 3.007 1.311 -8.973 1.00 16.78 C ATOM 392 CG ASN A 25 3.380 0.294 -10.037 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.958 -0.751 -9.770 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.038 0.701 -11.279 1.00 24.70 N ATOM 0 H ASN A 25 2.171 3.182 -7.796 1.00 9.43 H new ATOM 0 HA ASN A 25 0.780 1.154 -9.192 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.205 2.303 -9.378 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.682 1.171 -8.129 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.262 0.119 -12.086 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.556 1.590 -11.410 1.00 24.70 H new ATOM 401 N VAL A 26 1.741 0.321 -6.211 1.00 6.52 N ATOM 402 CA VAL A 26 1.440 -0.645 -5.170 1.00 5.53 C ATOM 403 C VAL A 26 -0.066 -0.751 -4.721 1.00 4.42 C ATOM 404 O VAL A 26 -0.544 -1.885 -4.569 1.00 3.40 O ATOM 405 CB VAL A 26 2.398 -0.553 -3.990 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.015 -1.661 -2.964 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.865 -0.761 -4.424 1.00 8.12 C ATOM 0 H VAL A 26 2.290 1.122 -5.899 1.00 6.52 H new ATOM 0 HA VAL A 26 1.613 -1.599 -5.667 1.00 5.53 H new ATOM 0 HB VAL A 26 2.315 0.442 -3.554 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.689 -1.614 -2.109 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.990 -1.506 -2.627 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.097 -2.639 -3.437 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.516 -0.688 -3.553 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.974 -1.746 -4.877 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.142 0.004 -5.149 1.00 8.12 H new ATOM 417 N LYS A 27 -0.792 0.361 -4.638 1.00 2.64 N ATOM 418 CA LYS A 27 -2.286 0.375 -4.612 1.00 4.14 C ATOM 419 C LYS A 27 -2.934 -0.324 -5.788 1.00 5.58 C ATOM 420 O LYS A 27 -3.978 -0.949 -5.689 1.00 4.11 O ATOM 421 CB LYS A 27 -2.885 1.804 -4.464 1.00 3.97 C ATOM 422 CG LYS A 27 -2.541 2.593 -3.151 1.00 7.45 C ATOM 423 CD LYS A 27 -3.121 4.046 -3.080 1.00 9.02 C ATOM 424 CE LYS A 27 -3.072 4.625 -1.642 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.699 5.966 -1.647 1.00 15.47 N ATOM 0 H LYS A 27 -0.377 1.291 -4.586 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.525 -0.198 -3.716 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.551 2.400 -5.314 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.970 1.725 -4.536 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.914 2.027 -2.297 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.457 2.645 -3.050 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.557 4.694 -3.751 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.152 4.042 -3.434 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.597 3.965 -0.951 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.040 4.692 -1.297 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.296 6.541 -0.880 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.518 6.431 -2.560 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.725 5.870 -1.505 1.00 15.47 H new ATOM 439 N ALA A 28 -2.362 -0.153 -7.009 1.00 6.61 N ATOM 440 CA ALA A 28 -2.901 -0.800 -8.223 1.00 7.74 C ATOM 441 C ALA A 28 -2.640 -2.252 -8.101 1.00 9.17 C ATOM 442 O ALA A 28 -3.539 -3.019 -8.426 1.00 11.45 O ATOM 443 CB ALA A 28 -2.303 -0.092 -9.449 1.00 7.68 C ATOM 0 H ALA A 28 -1.536 0.423 -7.173 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.980 -0.705 -8.346 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.687 -0.553 -10.359 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.580 0.962 -9.432 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.217 -0.182 -9.427 1.00 7.68 H new ATOM 449 N LYS A 29 -1.374 -2.673 -7.661 1.00 8.96 N ATOM 450 CA LYS A 29 -1.021 -4.025 -7.470 1.00 7.90 C ATOM 451 C LYS A 29 -2.024 -4.673 -6.416 1.00 6.92 C ATOM 452 O LYS A 29 -2.405 -5.837 -6.499 1.00 6.87 O ATOM 453 CB LYS A 29 0.421 -4.137 -7.012 1.00 10.28 C ATOM 454 CG LYS A 29 0.908 -5.556 -6.960 1.00 14.94 C ATOM 455 CD LYS A 29 2.487 -5.516 -6.845 1.00 19.69 C ATOM 456 CE LYS A 29 3.277 -4.989 -8.060 1.00 22.63 C ATOM 457 NZ LYS A 29 3.009 -5.734 -9.288 1.00 24.98 N ATOM 0 H LYS A 29 -0.618 -2.023 -7.448 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.101 -4.568 -8.412 1.00 7.90 H new ATOM 0 HB2 LYS A 29 1.057 -3.564 -7.687 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.519 -3.688 -6.024 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.475 -6.078 -6.107 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.603 -6.099 -7.855 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.746 -4.901 -5.983 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.834 -6.527 -6.631 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.030 -3.939 -8.218 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.344 -5.036 -7.840 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.569 -5.332 -10.067 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.270 -6.732 -9.153 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.997 -5.669 -9.520 1.00 24.98 H new ATOM 471 N ILE A 30 -2.431 -3.918 -5.430 1.00 4.57 N ATOM 472 CA ILE A 30 -3.433 -4.342 -4.475 1.00 5.58 C ATOM 473 C ILE A 30 -4.796 -4.499 -5.059 1.00 7.26 C ATOM 474 O ILE A 30 -5.526 -5.470 -4.836 1.00 9.46 O ATOM 475 CB ILE A 30 -3.385 -3.455 -3.238 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.140 -3.683 -2.469 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.613 -3.655 -2.288 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.727 -2.592 -1.481 1.00 2.00 C ATOM 0 H ILE A 30 -2.074 -2.978 -5.261 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.182 -5.355 -4.160 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.414 -2.431 -3.610 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.248 -4.617 -1.917 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.324 -3.825 -3.178 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.518 -2.994 -1.426 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.531 -3.420 -2.826 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.646 -4.690 -1.949 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.801 -2.882 -0.985 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.574 -1.655 -2.017 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.512 -2.460 -0.736 1.00 2.00 H new ATOM 490 N GLN A 31 -5.186 -3.679 -6.016 1.00 7.06 N ATOM 491 CA GLN A 31 -6.438 -3.746 -6.806 1.00 8.67 C ATOM 492 C GLN A 31 -6.481 -5.032 -7.717 1.00 10.90 C ATOM 493 O GLN A 31 -7.518 -5.788 -7.782 1.00 9.63 O ATOM 494 CB GLN A 31 -6.610 -2.488 -7.579 1.00 9.12 C ATOM 495 CG GLN A 31 -7.926 -2.475 -8.377 1.00 10.76 C ATOM 496 CD GLN A 31 -8.063 -1.394 -9.443 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.059 -0.600 -9.497 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.025 -1.222 -10.244 1.00 14.76 N ATOM 0 H GLN A 31 -4.608 -2.886 -6.295 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.284 -3.837 -6.125 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.592 -1.638 -6.897 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.770 -2.366 -8.263 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.043 -3.446 -8.858 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.751 -2.367 -7.673 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.232 -1.861 -10.195 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.018 -0.450 -10.911 1.00 14.76 H new ATOM 507 N ASP A 32 -5.334 -5.230 -8.402 1.00 10.93 N ATOM 508 CA ASP A 32 -5.036 -6.364 -9.251 1.00 14.01 C ATOM 509 C ASP A 32 -5.236 -7.581 -8.423 1.00 14.04 C ATOM 510 O ASP A 32 -5.851 -8.565 -8.829 1.00 13.39 O ATOM 511 CB ASP A 32 -3.701 -6.278 -10.086 1.00 18.01 C ATOM 512 CG ASP A 32 -3.433 -7.469 -10.932 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.181 -7.778 -11.898 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.431 -8.177 -10.671 1.00 26.29 O ATOM 0 H ASP A 32 -4.565 -4.561 -8.364 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.729 -6.390 -10.092 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.741 -5.395 -10.724 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.865 -6.138 -9.400 1.00 18.01 H new ATOM 519 N LYS A 33 -4.802 -7.516 -7.113 1.00 14.22 N ATOM 520 CA LYS A 33 -5.005 -8.713 -6.322 1.00 14.00 C ATOM 521 C LYS A 33 -6.341 -8.831 -5.689 1.00 12.37 C ATOM 522 O LYS A 33 -6.949 -9.904 -5.796 1.00 12.17 O ATOM 523 CB LYS A 33 -3.886 -8.962 -5.304 1.00 18.62 C ATOM 524 CG LYS A 33 -3.879 -10.429 -4.831 1.00 24.00 C ATOM 525 CD LYS A 33 -2.809 -10.719 -3.755 1.00 27.61 C ATOM 526 CE LYS A 33 -1.441 -11.078 -4.249 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.557 -12.092 -5.226 1.00 30.06 N ATOM 0 H LYS A 33 -4.359 -6.721 -6.652 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.963 -9.509 -7.065 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.923 -8.717 -5.751 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.017 -8.301 -4.447 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.862 -10.680 -4.433 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.707 -11.079 -5.689 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.721 -9.840 -3.117 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.169 -11.534 -3.127 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.951 -10.201 -4.673 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.820 -11.421 -3.422 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.678 -12.646 -5.257 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.352 -12.717 -4.985 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.727 -11.660 -6.157 1.00 30.06 H new ATOM 541 N GLU A 34 -6.777 -7.775 -4.915 1.00 10.11 N ATOM 542 CA GLU A 34 -7.997 -8.015 -4.059 1.00 10.07 C ATOM 543 C GLU A 34 -9.224 -7.296 -4.531 1.00 9.32 C ATOM 544 O GLU A 34 -10.303 -7.366 -3.882 1.00 11.61 O ATOM 545 CB GLU A 34 -7.706 -7.410 -2.674 1.00 14.77 C ATOM 546 CG GLU A 34 -6.795 -8.443 -1.897 1.00 18.75 C ATOM 547 CD GLU A 34 -7.439 -9.749 -1.543 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.603 -9.812 -1.064 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.845 -10.807 -1.797 1.00 25.19 O ATOM 0 H GLU A 34 -6.356 -6.847 -4.864 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.183 -9.089 -4.078 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.201 -6.449 -2.772 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.633 -7.229 -2.130 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.913 -8.648 -2.504 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.447 -7.971 -0.978 1.00 18.75 H new ATOM 556 N GLY A 35 -9.138 -6.567 -5.675 1.00 7.22 N ATOM 557 CA GLY A 35 -10.327 -5.918 -6.248 1.00 6.29 C ATOM 558 C GLY A 35 -10.830 -4.619 -5.677 1.00 6.93 C ATOM 559 O GLY A 35 -11.894 -4.100 -6.042 1.00 7.41 O ATOM 0 H GLY A 35 -8.276 -6.421 -6.201 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.125 -5.749 -7.306 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.146 -6.635 -6.190 1.00 6.29 H new ATOM 563 N ILE A 36 -10.045 -4.051 -4.750 1.00 5.86 N ATOM 564 CA ILE A 36 -10.339 -2.739 -4.123 1.00 6.07 C ATOM 565 C ILE A 36 -9.906 -1.634 -5.038 1.00 6.36 C ATOM 566 O ILE A 36 -8.726 -1.586 -5.322 1.00 6.18 O ATOM 567 CB ILE A 36 -9.673 -2.591 -2.739 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.960 -3.877 -1.842 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.187 -1.381 -2.065 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.820 -3.940 -0.797 1.00 9.49 C ATOM 0 H ILE A 36 -9.186 -4.483 -4.409 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.416 -2.679 -3.963 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.596 -2.497 -2.876 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.932 -3.802 -1.354 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.979 -4.780 -2.452 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.714 -1.280 -1.088 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.960 -0.503 -2.670 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.266 -1.466 -1.939 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.966 -4.806 -0.151 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.862 -4.026 -1.309 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.829 -3.032 -0.194 1.00 9.49 H new ATOM 582 N PRO A 37 -10.651 -0.722 -5.634 1.00 8.65 N ATOM 583 CA PRO A 37 -10.139 0.497 -6.204 1.00 9.18 C ATOM 584 C PRO A 37 -9.203 1.322 -5.375 1.00 9.85 C ATOM 585 O PRO A 37 -9.558 1.388 -4.200 1.00 8.51 O ATOM 586 CB PRO A 37 -11.476 1.271 -6.411 1.00 11.42 C ATOM 587 CG PRO A 37 -12.524 0.201 -6.746 1.00 9.27 C ATOM 588 CD PRO A 37 -12.143 -0.772 -5.632 1.00 8.33 C ATOM 0 HA PRO A 37 -9.514 0.284 -7.071 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.753 1.823 -5.513 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.387 1.999 -7.218 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.549 0.563 -6.671 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.407 -0.220 -7.745 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.555 -0.465 -4.671 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.513 -1.778 -5.831 1.00 8.33 H new ATOM 596 N PRO A 38 -8.056 1.881 -5.843 1.00 8.71 N ATOM 597 CA PRO A 38 -7.131 2.769 -5.095 1.00 9.08 C ATOM 598 C PRO A 38 -7.757 3.875 -4.307 1.00 9.28 C ATOM 599 O PRO A 38 -7.334 3.945 -3.178 1.00 6.50 O ATOM 600 CB PRO A 38 -6.155 3.250 -6.104 1.00 10.31 C ATOM 601 CG PRO A 38 -6.182 2.119 -7.060 1.00 10.81 C ATOM 602 CD PRO A 38 -7.540 1.540 -7.112 1.00 12.00 C ATOM 0 HA PRO A 38 -6.662 2.200 -4.292 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.462 4.190 -6.564 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.164 3.411 -5.679 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.885 2.461 -8.051 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.463 1.357 -6.757 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.134 1.965 -7.921 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.517 0.461 -7.266 1.00 12.00 H new ATOM 610 N ASP A 39 -8.814 4.621 -4.818 1.00 11.20 N ATOM 611 CA ASP A 39 -9.586 5.534 -4.041 1.00 14.96 C ATOM 612 C ASP A 39 -10.145 5.042 -2.747 1.00 13.99 C ATOM 613 O ASP A 39 -10.189 5.770 -1.766 1.00 13.75 O ATOM 614 CB ASP A 39 -10.796 6.030 -4.809 1.00 24.16 C ATOM 615 CG ASP A 39 -10.412 6.612 -6.205 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.780 7.670 -6.297 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.688 5.918 -7.236 1.00 34.22 O ATOM 0 H ASP A 39 -9.111 4.565 -5.792 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.838 6.296 -3.822 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.501 5.210 -4.941 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.305 6.797 -4.225 1.00 24.16 H new ATOM 622 N GLN A 40 -10.508 3.727 -2.633 1.00 11.60 N ATOM 623 CA GLN A 40 -11.005 3.110 -1.395 1.00 10.76 C ATOM 624 C GLN A 40 -9.845 2.503 -0.528 1.00 8.01 C ATOM 625 O GLN A 40 -10.099 2.050 0.591 1.00 8.96 O ATOM 626 CB GLN A 40 -12.053 2.056 -1.713 1.00 11.14 C ATOM 627 CG GLN A 40 -13.232 2.612 -2.498 1.00 14.85 C ATOM 628 CD GLN A 40 -14.318 1.563 -2.690 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.697 0.808 -1.761 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.918 1.450 -3.933 1.00 18.16 N ATOM 0 H GLN A 40 -10.457 3.073 -3.414 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.467 3.897 -0.799 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.590 1.251 -2.284 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.416 1.619 -0.783 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.645 3.474 -1.974 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.889 2.965 -3.471 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.622 2.055 -4.699 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.656 0.761 -4.083 1.00 18.16 H new ATOM 639 N GLN A 41 -8.620 2.611 -0.965 1.00 6.52 N ATOM 640 CA GLN A 41 -7.420 2.182 -0.253 1.00 3.87 C ATOM 641 C GLN A 41 -6.769 3.362 0.387 1.00 4.79 C ATOM 642 O GLN A 41 -6.557 4.391 -0.219 1.00 6.34 O ATOM 643 CB GLN A 41 -6.323 1.559 -1.165 1.00 4.20 C ATOM 644 CG GLN A 41 -6.861 0.417 -2.057 1.00 3.20 C ATOM 645 CD GLN A 41 -5.761 -0.356 -2.769 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.570 -0.314 -2.440 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.134 -1.054 -3.843 1.00 7.13 N ATOM 0 H GLN A 41 -8.408 3.021 -1.875 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.770 1.431 0.455 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.898 2.338 -1.798 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.514 1.177 -0.543 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.442 -0.272 -1.443 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.542 0.834 -2.799 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.117 -1.088 -4.113 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.436 -1.554 -4.394 1.00 7.13 H new ATOM 656 N ARG A 42 -6.311 3.263 1.652 1.00 5.73 N ATOM 657 CA ARG A 42 -5.324 4.076 2.224 1.00 6.97 C ATOM 658 C ARG A 42 -4.301 3.120 2.782 1.00 7.15 C ATOM 659 O ARG A 42 -4.699 2.066 3.276 1.00 7.33 O ATOM 660 CB ARG A 42 -5.856 5.042 3.310 1.00 13.23 C ATOM 661 CG ARG A 42 -4.869 5.767 4.245 1.00 21.27 C ATOM 662 CD ARG A 42 -5.504 6.590 5.419 1.00 26.14 C ATOM 663 NE ARG A 42 -6.153 7.737 4.827 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.025 8.519 5.449 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.579 8.266 6.616 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.407 9.671 4.897 1.00 36.39 N ATOM 0 H ARG A 42 -6.667 2.562 2.302 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.905 4.745 1.472 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.445 5.807 2.804 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.543 4.476 3.939 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.194 5.025 4.672 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.260 6.442 3.643 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.221 5.983 5.972 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.738 6.904 6.129 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.924 7.962 3.859 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.345 7.408 7.116 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.242 8.928 7.020 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.028 9.954 3.993 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.078 10.270 5.379 1.00 36.39 H new ATOM 680 N LEU A 43 -3.018 3.393 2.557 1.00 4.65 N ATOM 681 CA LEU A 43 -1.908 2.544 3.135 1.00 3.51 C ATOM 682 C LEU A 43 -1.273 3.364 4.291 1.00 5.56 C ATOM 683 O LEU A 43 -0.661 4.435 4.140 1.00 4.19 O ATOM 684 CB LEU A 43 -0.787 2.092 2.150 1.00 3.74 C ATOM 685 CG LEU A 43 -1.234 1.240 1.010 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.006 0.623 0.434 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.250 0.140 1.451 1.00 6.41 C ATOM 0 H LEU A 43 -2.695 4.178 1.991 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.369 1.608 3.451 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.302 2.981 1.747 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.032 1.545 2.714 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.762 1.845 0.274 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.262 -0.015 -0.408 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.679 1.410 0.094 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.503 0.025 1.198 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.544 -0.452 0.584 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.785 -0.509 2.193 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.132 0.612 1.884 1.00 6.41 H new ATOM 699 N ILE A 44 -1.303 2.792 5.546 1.00 4.58 N ATOM 700 CA ILE A 44 -0.547 3.280 6.656 1.00 5.55 C ATOM 701 C ILE A 44 0.685 2.425 6.992 1.00 5.46 C ATOM 702 O ILE A 44 0.667 1.233 7.331 1.00 6.04 O ATOM 703 CB ILE A 44 -1.414 3.397 7.921 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.710 4.279 7.602 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.678 3.895 9.127 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.415 4.905 8.811 1.00 13.90 C ATOM 0 H ILE A 44 -1.871 1.975 5.769 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.199 4.263 6.340 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.720 2.387 8.192 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.421 5.080 6.921 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.428 3.654 7.072 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.362 3.948 9.974 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.139 3.213 9.362 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.275 4.887 8.923 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.278 5.479 8.472 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.746 4.117 9.487 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.723 5.565 9.334 1.00 13.90 H new ATOM 718 N PHE A 45 1.815 3.106 6.969 1.00 6.75 N ATOM 719 CA PHE A 45 3.114 2.512 7.347 1.00 4.70 C ATOM 720 C PHE A 45 3.914 3.575 8.123 1.00 6.34 C ATOM 721 O PHE A 45 3.916 4.708 7.763 1.00 5.45 O ATOM 722 CB PHE A 45 3.940 1.903 6.153 1.00 5.51 C ATOM 723 CG PHE A 45 5.428 1.563 6.444 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.817 0.490 7.318 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.454 2.415 5.968 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.179 0.200 7.564 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.760 2.131 6.248 1.00 6.64 C ATOM 728 CZ PHE A 45 8.170 0.939 6.894 1.00 6.84 C ATOM 0 H PHE A 45 1.874 4.085 6.691 1.00 6.75 H new ATOM 0 HA PHE A 45 2.911 1.644 7.975 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.440 0.993 5.821 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.907 2.606 5.321 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.054 -0.106 7.796 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.204 3.288 5.384 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.455 -0.580 8.258 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.515 2.849 5.964 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.199 0.612 6.873 1.00 6.84 H new ATOM 738 N ALA A 46 4.490 3.284 9.304 1.00 6.53 N ATOM 739 CA ALA A 46 5.249 4.181 10.158 1.00 7.15 C ATOM 740 C ALA A 46 4.434 5.381 10.654 1.00 9.00 C ATOM 741 O ALA A 46 4.956 6.454 10.930 1.00 11.15 O ATOM 742 CB ALA A 46 6.561 4.641 9.493 1.00 8.99 C ATOM 0 H ALA A 46 4.426 2.348 9.703 1.00 6.53 H new ATOM 0 HA ALA A 46 5.506 3.594 11.039 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.096 5.310 10.167 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.183 3.772 9.275 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.334 5.166 8.565 1.00 8.99 H new ATOM 748 N GLY A 47 3.079 5.197 10.858 1.00 9.35 N ATOM 749 CA GLY A 47 2.225 6.301 11.266 1.00 11.68 C ATOM 750 C GLY A 47 1.975 7.350 10.191 1.00 11.14 C ATOM 751 O GLY A 47 1.393 8.389 10.450 1.00 13.93 O ATOM 0 H GLY A 47 2.597 4.306 10.741 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.265 5.898 11.590 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.675 6.788 12.131 1.00 11.68 H new ATOM 755 N LYS A 48 2.371 7.082 8.908 1.00 10.47 N ATOM 756 CA LYS A 48 2.198 7.878 7.737 1.00 8.82 C ATOM 757 C LYS A 48 1.038 7.239 6.956 1.00 7.68 C ATOM 758 O LYS A 48 1.071 6.025 6.786 1.00 6.47 O ATOM 759 CB LYS A 48 3.565 7.971 6.928 1.00 9.74 C ATOM 760 CG LYS A 48 4.710 8.617 7.756 1.00 14.14 C ATOM 761 CD LYS A 48 6.048 8.474 7.042 1.00 16.32 C ATOM 762 CE LYS A 48 7.258 9.010 7.908 1.00 20.04 C ATOM 763 NZ LYS A 48 8.463 8.673 7.239 1.00 23.92 N ATOM 0 H LYS A 48 2.861 6.214 8.691 1.00 10.47 H new ATOM 0 HA LYS A 48 1.942 8.914 7.958 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.867 6.971 6.617 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.406 8.553 6.020 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.493 9.672 7.922 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.765 8.145 8.737 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.216 7.425 6.799 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.012 9.018 6.098 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.184 10.090 8.038 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.239 8.567 8.904 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.274 9.016 7.791 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.526 7.640 7.137 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.473 9.115 6.298 1.00 23.92 H new ATOM 777 N GLN A 49 0.082 8.040 6.398 1.00 8.89 N ATOM 778 CA GLN A 49 -0.872 7.615 5.450 1.00 7.18 C ATOM 779 C GLN A 49 -0.312 7.812 4.054 1.00 8.23 C ATOM 780 O GLN A 49 -0.954 7.628 3.009 1.00 9.70 O ATOM 781 CB GLN A 49 -2.207 8.421 5.496 1.00 11.67 C ATOM 782 CG GLN A 49 -2.031 9.955 5.638 1.00 15.82 C ATOM 783 CD GLN A 49 -3.384 10.712 5.602 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.691 11.662 4.919 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.327 10.266 6.490 1.00 20.67 N ATOM 0 H GLN A 49 -0.009 9.028 6.636 1.00 8.89 H new ATOM 0 HA GLN A 49 -1.081 6.573 5.690 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.771 8.216 4.586 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.806 8.059 6.331 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.520 10.174 6.576 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.392 10.320 4.834 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.124 9.468 7.092 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.233 10.732 6.549 1.00 20.67 H new ATOM 794 N LEU A 50 0.942 8.215 3.952 1.00 6.51 N ATOM 795 CA LEU A 50 1.713 8.197 2.729 1.00 7.41 C ATOM 796 C LEU A 50 1.257 9.191 1.663 1.00 8.27 C ATOM 797 O LEU A 50 0.349 10.027 1.797 1.00 8.34 O ATOM 798 CB LEU A 50 1.910 6.762 2.125 1.00 7.13 C ATOM 799 CG LEU A 50 2.393 5.670 3.196 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.606 4.362 2.402 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.720 6.040 3.953 1.00 9.11 C ATOM 0 H LEU A 50 1.467 8.576 4.749 1.00 6.51 H new ATOM 0 HA LEU A 50 2.692 8.545 3.058 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.970 6.432 1.682 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.641 6.815 1.318 1.00 7.13 H new ATOM 0 HG LEU A 50 1.635 5.593 3.975 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.937 3.575 3.079 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.669 4.065 1.932 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.363 4.522 1.634 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.971 5.246 4.656 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.530 6.156 3.233 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.581 6.975 4.496 1.00 9.11 H new ATOM 813 N GLU A 51 1.982 9.101 0.504 1.00 9.43 N ATOM 814 CA GLU A 51 1.677 9.880 -0.700 1.00 11.90 C ATOM 815 C GLU A 51 1.902 9.046 -1.963 1.00 11.49 C ATOM 816 O GLU A 51 2.984 8.545 -2.246 1.00 9.88 O ATOM 817 CB GLU A 51 2.429 11.177 -0.725 1.00 16.56 C ATOM 818 CG GLU A 51 1.914 12.235 0.259 1.00 26.06 C ATOM 819 CD GLU A 51 2.628 13.594 0.098 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.864 13.635 -0.039 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.913 14.642 -0.026 1.00 33.44 O ATOM 0 H GLU A 51 2.787 8.484 0.398 1.00 9.43 H new ATOM 0 HA GLU A 51 0.619 10.141 -0.674 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.478 10.977 -0.507 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.386 11.587 -1.734 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.843 12.372 0.111 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.052 11.875 1.279 1.00 26.06 H new ATOM 828 N ASP A 52 0.900 8.967 -2.861 1.00 12.71 N ATOM 829 CA ASP A 52 0.764 8.107 -4.050 1.00 16.56 C ATOM 830 C ASP A 52 1.854 8.260 -5.060 1.00 15.83 C ATOM 831 O ASP A 52 2.425 7.255 -5.539 1.00 17.21 O ATOM 832 CB ASP A 52 -0.669 8.406 -4.674 1.00 21.05 C ATOM 833 CG ASP A 52 -1.844 8.333 -3.735 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.951 9.254 -2.856 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.619 7.341 -3.731 1.00 25.82 O ATOM 0 H ASP A 52 0.082 9.567 -2.759 1.00 12.71 H new ATOM 0 HA ASP A 52 0.858 7.067 -3.739 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.647 9.403 -5.115 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.840 7.701 -5.488 1.00 21.05 H new ATOM 840 N GLY A 53 2.342 9.503 -5.338 1.00 15.00 N ATOM 841 CA GLY A 53 3.313 9.800 -6.379 1.00 11.77 C ATOM 842 C GLY A 53 4.746 9.543 -5.955 1.00 11.10 C ATOM 843 O GLY A 53 5.660 9.609 -6.777 1.00 11.25 O ATOM 0 H GLY A 53 2.050 10.332 -4.820 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.088 9.197 -7.258 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.211 10.844 -6.674 1.00 11.77 H new ATOM 847 N ARG A 54 4.881 9.209 -4.664 1.00 8.53 N ATOM 848 CA ARG A 54 6.223 8.763 -4.245 1.00 9.05 C ATOM 849 C ARG A 54 6.463 7.264 -4.377 1.00 8.96 C ATOM 850 O ARG A 54 5.566 6.501 -4.771 1.00 11.60 O ATOM 851 CB ARG A 54 6.501 9.280 -2.792 1.00 7.97 C ATOM 852 CG ARG A 54 6.019 10.690 -2.414 1.00 9.62 C ATOM 853 CD ARG A 54 6.617 11.153 -1.060 1.00 12.20 C ATOM 854 NE ARG A 54 6.267 12.599 -0.736 1.00 18.23 N ATOM 855 CZ ARG A 54 7.118 13.652 -0.593 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.437 13.643 -0.823 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.600 14.745 -0.036 1.00 23.38 N ATOM 0 H ARG A 54 4.155 9.232 -3.948 1.00 8.53 H new ATOM 0 HA ARG A 54 6.940 9.201 -4.939 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.046 8.576 -2.096 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.578 9.241 -2.626 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.301 11.394 -3.197 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.931 10.699 -2.354 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.250 10.506 -0.263 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.701 11.042 -1.087 1.00 12.20 H new ATOM 0 HE ARG A 54 5.276 12.803 -0.611 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.894 12.787 -1.137 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.985 14.492 -0.684 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.622 14.755 0.253 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.181 15.572 0.102 1.00 23.38 H new ATOM 871 N THR A 55 7.627 6.816 -3.974 1.00 9.05 N ATOM 872 CA THR A 55 8.031 5.391 -4.087 1.00 9.03 C ATOM 873 C THR A 55 8.094 4.663 -2.699 1.00 8.15 C ATOM 874 O THR A 55 8.114 5.280 -1.611 1.00 5.91 O ATOM 875 CB THR A 55 9.401 5.241 -4.822 1.00 11.15 C ATOM 876 OG1 THR A 55 10.512 5.847 -4.203 1.00 11.95 O ATOM 877 CG2 THR A 55 9.401 5.818 -6.239 1.00 11.71 C ATOM 0 H THR A 55 8.340 7.412 -3.554 1.00 9.05 H new ATOM 0 HA THR A 55 7.252 4.909 -4.679 1.00 9.03 H new ATOM 0 HB THR A 55 9.507 4.156 -4.803 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.213 6.616 -3.674 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.384 5.679 -6.689 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.651 5.305 -6.841 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.168 6.882 -6.199 1.00 11.71 H new ATOM 885 N LEU A 56 8.348 3.339 -2.716 1.00 6.91 N ATOM 886 CA LEU A 56 8.728 2.558 -1.573 1.00 8.29 C ATOM 887 C LEU A 56 10.140 2.973 -0.982 1.00 8.05 C ATOM 888 O LEU A 56 10.306 3.125 0.220 1.00 10.17 O ATOM 889 CB LEU A 56 8.708 1.122 -2.004 1.00 6.60 C ATOM 890 CG LEU A 56 7.339 0.657 -2.469 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.450 -0.716 -3.125 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.442 0.654 -1.252 1.00 8.64 C ATOM 0 H LEU A 56 8.285 2.785 -3.570 1.00 6.91 H new ATOM 0 HA LEU A 56 8.026 2.732 -0.758 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.426 0.982 -2.812 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.035 0.496 -1.174 1.00 6.60 H new ATOM 0 HG LEU A 56 6.916 1.318 -3.225 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.464 -1.042 -3.456 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.119 -0.656 -3.983 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.847 -1.432 -2.405 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.443 0.325 -1.537 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.848 -0.026 -0.503 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.388 1.661 -0.837 1.00 8.64 H new ATOM 904 N SER A 57 11.064 3.133 -1.896 1.00 8.92 N ATOM 905 CA SER A 57 12.350 3.730 -1.638 1.00 9.00 C ATOM 906 C SER A 57 12.350 5.091 -0.924 1.00 9.44 C ATOM 907 O SER A 57 13.203 5.390 -0.070 1.00 10.91 O ATOM 908 CB SER A 57 13.207 3.970 -2.872 1.00 10.32 C ATOM 909 OG SER A 57 14.551 4.218 -2.483 1.00 13.59 O ATOM 0 H SER A 57 10.939 2.844 -2.866 1.00 8.92 H new ATOM 0 HA SER A 57 12.756 2.954 -0.989 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.163 3.103 -3.531 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.819 4.818 -3.436 1.00 10.32 H new ATOM 0 HG SER A 57 15.100 4.370 -3.281 1.00 13.59 H new ATOM 915 N ASP A 58 11.414 5.970 -1.178 1.00 9.11 N ATOM 916 CA ASP A 58 11.252 7.224 -0.437 1.00 7.91 C ATOM 917 C ASP A 58 10.929 7.051 1.010 1.00 9.12 C ATOM 918 O ASP A 58 11.493 7.679 1.844 1.00 8.61 O ATOM 919 CB ASP A 58 10.099 8.097 -1.049 1.00 8.41 C ATOM 920 CG ASP A 58 10.488 8.677 -2.378 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.407 9.549 -2.410 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.884 8.199 -3.374 1.00 11.70 O ATOM 0 H ASP A 58 10.723 5.844 -1.918 1.00 9.11 H new ATOM 0 HA ASP A 58 12.226 7.706 -0.523 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.203 7.487 -1.166 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.848 8.903 -0.360 1.00 8.41 H new ATOM 927 N TYR A 59 10.042 6.051 1.323 1.00 7.97 N ATOM 928 CA TYR A 59 9.508 6.037 2.659 1.00 8.45 C ATOM 929 C TYR A 59 10.218 5.022 3.487 1.00 10.98 C ATOM 930 O TYR A 59 9.878 4.803 4.675 1.00 12.95 O ATOM 931 CB TYR A 59 8.020 5.614 2.708 1.00 7.94 C ATOM 932 CG TYR A 59 7.169 6.798 2.389 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.974 7.790 3.338 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.515 6.832 1.181 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.147 8.870 3.044 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.560 7.888 0.890 1.00 6.52 C ATOM 937 CZ TYR A 59 5.514 8.902 1.834 1.00 6.76 C ATOM 938 OH TYR A 59 4.678 10.039 1.500 1.00 7.63 O ATOM 0 H TYR A 59 9.722 5.312 0.697 1.00 7.97 H new ATOM 0 HA TYR A 59 9.631 7.056 3.027 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.833 4.812 1.994 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.771 5.226 3.696 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.461 7.725 4.300 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.712 6.069 0.443 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.008 9.668 3.759 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.936 7.883 0.009 1.00 6.52 H new ATOM 0 HH TYR A 59 5.020 10.840 1.949 1.00 7.63 H new ATOM 948 N ASN A 60 11.284 4.363 2.925 1.00 12.38 N ATOM 949 CA ASN A 60 12.080 3.310 3.542 1.00 13.94 C ATOM 950 C ASN A 60 11.302 2.043 3.780 1.00 14.16 C ATOM 951 O ASN A 60 11.507 1.347 4.759 1.00 14.26 O ATOM 952 CB ASN A 60 12.759 3.819 4.834 1.00 19.23 C ATOM 953 CG ASN A 60 13.562 5.090 4.565 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.018 6.194 4.857 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.723 4.973 3.922 1.00 24.09 N ATOM 0 H ASN A 60 11.606 4.582 1.982 1.00 12.38 H new ATOM 0 HA ASN A 60 12.860 3.047 2.828 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.002 4.016 5.593 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.417 3.046 5.232 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.232 5.808 3.632 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.103 4.048 3.719 1.00 24.09 H new ATOM 962 N ILE A 61 10.468 1.567 2.861 1.00 11.08 N ATOM 963 CA ILE A 61 9.812 0.314 2.914 1.00 11.78 C ATOM 964 C ILE A 61 10.700 -0.766 2.372 1.00 13.74 C ATOM 965 O ILE A 61 11.096 -0.755 1.217 1.00 14.60 O ATOM 966 CB ILE A 61 8.496 0.415 2.202 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.536 1.413 2.871 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.829 -1.040 2.093 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.364 1.934 2.030 1.00 11.42 C ATOM 0 H ILE A 61 10.235 2.095 2.020 1.00 11.08 H new ATOM 0 HA ILE A 61 9.601 0.039 3.947 1.00 11.78 H new ATOM 0 HB ILE A 61 8.689 0.802 1.201 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.127 0.940 3.764 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.120 2.271 3.204 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.873 -0.964 1.575 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.491 -1.703 1.536 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.669 -1.443 3.093 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.770 2.628 2.625 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.749 2.448 1.149 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.740 1.097 1.718 1.00 11.42 H new ATOM 981 N GLN A 62 11.189 -1.662 3.193 1.00 13.97 N ATOM 982 CA GLN A 62 12.192 -2.656 2.891 1.00 15.52 C ATOM 983 C GLN A 62 11.511 -3.983 2.586 1.00 13.94 C ATOM 984 O GLN A 62 10.313 -4.091 2.730 1.00 12.15 O ATOM 985 CB GLN A 62 13.244 -2.737 4.052 1.00 19.53 C ATOM 986 CG GLN A 62 14.187 -1.502 4.148 1.00 26.38 C ATOM 987 CD GLN A 62 15.227 -1.526 5.276 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.235 -2.274 5.216 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.169 -0.538 6.212 1.00 32.71 N ATOM 0 H GLN A 62 10.874 -1.721 4.161 1.00 13.97 H new ATOM 0 HA GLN A 62 12.753 -2.376 1.999 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.715 -2.851 4.998 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.850 -3.633 3.916 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.714 -1.399 3.199 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.572 -0.610 4.269 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.351 0.070 6.262 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.943 -0.406 6.863 1.00 32.71 H new ATOM 998 N LYS A 63 12.301 -5.002 2.181 1.00 11.73 N ATOM 999 CA LYS A 63 11.909 -6.362 2.019 1.00 11.97 C ATOM 1000 C LYS A 63 11.260 -7.032 3.181 1.00 10.41 C ATOM 1001 O LYS A 63 11.741 -6.913 4.291 1.00 9.59 O ATOM 1002 CB LYS A 63 13.043 -7.257 1.414 1.00 13.73 C ATOM 1003 CG LYS A 63 14.219 -7.539 2.386 1.00 16.98 C ATOM 1004 CD LYS A 63 15.253 -8.521 1.683 1.00 20.19 C ATOM 1005 CE LYS A 63 16.492 -8.982 2.471 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.466 -9.720 1.630 1.00 25.97 N ATOM 0 H LYS A 63 13.284 -4.855 1.952 1.00 11.73 H new ATOM 0 HA LYS A 63 11.102 -6.267 1.293 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.611 -8.207 1.099 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.434 -6.772 0.519 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.713 -6.606 2.659 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.846 -7.984 3.308 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.706 -9.413 1.378 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.603 -8.035 0.773 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.982 -8.113 2.909 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.175 -9.619 3.297 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.280 -10.006 2.211 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.010 -10.566 1.232 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.792 -9.106 0.857 1.00 25.97 H new ATOM 1020 N GLU A 64 10.068 -7.654 2.951 1.00 10.04 N ATOM 1021 CA GLU A 64 9.258 -8.383 3.959 1.00 10.94 C ATOM 1022 C GLU A 64 8.726 -7.473 5.059 1.00 9.74 C ATOM 1023 O GLU A 64 8.390 -7.827 6.190 1.00 9.42 O ATOM 1024 CB GLU A 64 10.058 -9.554 4.565 1.00 18.31 C ATOM 1025 CG GLU A 64 10.439 -10.716 3.651 1.00 24.16 C ATOM 1026 CD GLU A 64 11.332 -11.815 4.262 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.462 -11.996 5.506 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.798 -12.680 3.493 1.00 31.72 O ATOM 0 H GLU A 64 9.635 -7.659 2.028 1.00 10.04 H new ATOM 0 HA GLU A 64 8.392 -8.782 3.431 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.977 -9.147 4.987 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.479 -9.959 5.395 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.521 -11.183 3.294 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.950 -10.309 2.778 1.00 24.16 H new ATOM 1035 N SER A 65 8.585 -6.194 4.709 1.00 6.85 N ATOM 1036 CA SER A 65 7.877 -5.214 5.530 1.00 6.90 C ATOM 1037 C SER A 65 6.412 -5.229 5.337 1.00 4.72 C ATOM 1038 O SER A 65 5.969 -5.480 4.238 1.00 3.91 O ATOM 1039 CB SER A 65 8.448 -3.783 5.166 1.00 7.28 C ATOM 1040 OG SER A 65 7.939 -2.742 6.039 1.00 10.56 O ATOM 0 H SER A 65 8.961 -5.808 3.843 1.00 6.85 H new ATOM 0 HA SER A 65 8.043 -5.467 6.577 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.536 -3.804 5.227 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.191 -3.545 4.134 1.00 7.28 H new ATOM 0 HG SER A 65 8.436 -1.912 5.883 1.00 10.56 H new ATOM 1046 N THR A 66 5.583 -5.051 6.386 1.00 4.48 N ATOM 1047 CA THR A 66 4.168 -5.069 6.330 1.00 3.80 C ATOM 1048 C THR A 66 3.630 -3.666 6.322 1.00 4.60 C ATOM 1049 O THR A 66 3.847 -2.875 7.261 1.00 5.33 O ATOM 1050 CB THR A 66 3.557 -5.797 7.548 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.045 -7.104 7.672 1.00 2.15 O ATOM 1052 CG2 THR A 66 1.955 -5.820 7.437 1.00 3.40 C ATOM 0 H THR A 66 5.935 -4.885 7.329 1.00 4.48 H new ATOM 0 HA THR A 66 3.895 -5.597 5.416 1.00 3.80 H new ATOM 0 HB THR A 66 3.851 -5.244 8.440 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.638 -7.532 8.454 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.538 -6.336 8.302 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.578 -4.798 7.407 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.661 -6.342 6.526 1.00 3.40 H new ATOM 1060 N LEU A 67 2.790 -3.325 5.281 1.00 4.17 N ATOM 1061 CA LEU A 67 2.014 -2.075 5.230 1.00 3.85 C ATOM 1062 C LEU A 67 0.580 -2.414 5.692 1.00 3.80 C ATOM 1063 O LEU A 67 0.091 -3.516 5.570 1.00 5.54 O ATOM 1064 CB LEU A 67 2.072 -1.475 3.714 1.00 7.18 C ATOM 1065 CG LEU A 67 3.449 -1.676 3.053 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.585 -1.030 1.716 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.617 -1.101 3.925 1.00 11.66 C ATOM 0 H LEU A 67 2.648 -3.923 4.467 1.00 4.17 H new ATOM 0 HA LEU A 67 2.417 -1.303 5.886 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.307 -1.958 3.106 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.836 -0.411 3.738 1.00 7.18 H new ATOM 0 HG LEU A 67 3.516 -2.759 2.950 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.583 -1.219 1.320 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.840 -1.442 1.035 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.431 0.045 1.814 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.567 -1.267 3.416 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.467 -0.032 4.074 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.631 -1.604 4.892 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.151 -1.422 6.261 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.444 -1.594 6.791 1.00 4.17 C ATOM 1081 C HIS A 68 -2.385 -0.998 5.828 1.00 5.32 C ATOM 1082 O HIS A 68 -2.331 0.184 5.508 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.530 -0.845 8.229 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.597 -1.419 9.207 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.640 -0.857 9.447 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.665 -2.575 9.966 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.269 -1.650 10.348 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.523 -2.734 10.664 1.00 16.30 N ATOM 0 H HIS A 68 0.193 -0.465 6.345 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.685 -2.646 6.945 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.312 0.215 8.099 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.547 -0.916 8.614 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.011 -0.005 9.026 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.510 -3.247 10.008 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.245 -1.443 10.762 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.275 -1.831 5.249 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.284 -1.426 4.322 1.00 3.97 C ATOM 1098 C LEU A 69 -5.564 -1.102 5.082 1.00 5.07 C ATOM 1099 O LEU A 69 -6.150 -1.865 5.792 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.572 -2.623 3.401 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.812 -2.348 2.481 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.703 -1.126 1.518 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.000 -3.579 1.572 1.00 9.96 C ATOM 0 H LEU A 69 -3.288 -2.833 5.439 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.954 -0.553 3.758 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.697 -2.829 2.784 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.754 -3.513 4.004 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.631 -2.137 3.169 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.620 -1.039 0.935 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.555 -0.216 2.100 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.857 -1.267 0.845 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.857 -3.420 0.917 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.104 -3.726 0.968 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.172 -4.462 2.187 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.042 0.124 4.894 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.073 0.668 5.779 1.00 6.26 C ATOM 1117 C VAL A 70 -8.133 1.186 4.782 1.00 9.22 C ATOM 1118 O VAL A 70 -7.770 1.575 3.644 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.577 1.746 6.739 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.734 2.333 7.555 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.488 1.085 7.668 1.00 8.54 C ATOM 0 H VAL A 70 -5.740 0.753 4.150 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.456 -0.080 6.473 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.141 2.578 6.187 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.351 3.098 8.230 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.466 2.777 6.881 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.208 1.541 8.135 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.109 1.828 8.370 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.934 0.258 8.220 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.667 0.711 7.057 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.403 1.253 5.233 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.477 1.925 4.520 1.00 16.06 C ATOM 1133 C LEU A 71 -10.257 3.378 4.293 1.00 18.09 C ATOM 1134 O LEU A 71 -10.055 4.199 5.192 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.718 1.625 5.310 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.032 2.144 4.728 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.105 1.952 3.253 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.192 1.422 5.420 1.00 19.57 C ATOM 0 H LEU A 71 -9.701 0.833 6.114 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.548 1.552 3.498 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.798 0.544 5.425 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.597 2.044 6.309 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.093 3.217 4.908 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.056 2.335 2.883 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.286 2.490 2.775 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.027 0.890 3.020 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.138 1.782 5.015 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.108 0.349 5.247 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.157 1.620 6.491 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.335 3.795 3.029 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.348 5.241 2.681 1.00 25.83 C ATOM 1152 C ARG A 72 -11.742 5.599 2.142 1.00 27.74 C ATOM 1153 O ARG A 72 -12.232 4.878 1.262 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.282 5.703 1.625 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.250 7.219 1.270 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.043 7.413 0.382 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.939 8.903 0.299 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.173 9.521 -0.636 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.382 8.857 -1.457 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.154 10.874 -0.693 1.00 35.02 N ATOM 0 H ARG A 72 -10.390 3.169 2.226 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.092 5.761 3.604 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.296 5.420 1.993 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.451 5.143 0.705 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.164 7.519 0.757 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.174 7.829 2.170 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.146 6.967 0.812 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.184 6.961 -0.600 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.460 9.472 0.966 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.330 7.840 -1.403 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.823 9.361 -2.145 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.712 11.420 -0.037 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.581 11.347 -1.392 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.331 6.645 2.662 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.494 7.140 2.100 1.00 30.76 C ATOM 1176 C LEU A 73 -13.248 8.478 1.486 1.00 32.18 C ATOM 1177 O LEU A 73 -12.156 9.072 1.680 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.558 7.396 3.167 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.929 6.103 3.877 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.780 6.361 5.115 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.684 5.041 2.964 1.00 29.11 C ATOM 0 H LEU A 73 -11.996 7.152 3.481 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.819 6.398 1.371 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.187 8.121 3.891 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.445 7.831 2.706 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.967 5.674 4.156 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.024 5.412 5.593 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.226 6.988 5.814 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.700 6.868 4.825 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.910 4.151 3.552 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.612 5.475 2.592 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.048 4.768 2.122 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.179 8.951 0.627 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.100 10.273 0.014 1.00 35.33 C ATOM 1195 C ARG A 74 -14.034 11.386 1.013 1.00 36.22 C ATOM 1196 O ARG A 74 -14.386 11.357 2.202 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.283 10.559 -0.928 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.395 9.689 -2.187 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.318 9.972 -3.226 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.545 9.071 -4.460 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.631 8.942 -5.397 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.533 9.742 -5.452 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.861 8.019 -6.323 1.00 41.93 N ATOM 0 H ARG A 74 -15.002 8.418 0.347 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.170 10.245 -0.554 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.205 10.450 -0.357 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.223 11.602 -1.240 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.342 8.639 -1.898 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.374 9.846 -2.640 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.346 11.022 -3.518 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.331 9.786 -2.803 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.425 8.564 -4.550 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.398 10.471 -4.752 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.845 9.613 -6.193 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.711 7.456 -6.282 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.188 7.873 -7.075 1.00 41.93 H new ATOM 1217 N GLY A 75 -13.444 12.496 0.477 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.196 13.745 1.243 1.00 36.07 C ATOM 1219 C GLY A 75 -12.084 13.673 2.239 1.00 36.16 C ATOM 1220 O GLY A 75 -12.100 14.415 3.231 1.00 36.26 O ATOM 0 H GLY A 75 -13.131 12.545 -0.493 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.979 14.547 0.538 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.112 14.019 1.765 1.00 36.07 H new ATOM 1224 N GLY A 76 -11.153 12.759 2.061 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.981 12.580 2.869 1.00 36.19 C ATOM 1226 C GLY A 76 -8.899 11.727 2.132 1.00 36.20 C ATOM 1227 O GLY A 76 -8.997 10.476 2.086 1.00 0.00 O ATOM 1228 OXT GLY A 76 -7.984 12.355 1.543 1.00 0.00 O ATOM 0 H GLY A 76 -11.205 12.083 1.299 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -9.564 13.554 3.127 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.254 12.092 3.805 1.00 36.19 H new TER 1232 GLY A 76