USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 55 THR OG1 : rot -80:sc= 1.17 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 126:sc= 1.83 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.1 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 180:sc= 0.0597 (180deg=-0.0286) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0.0861 USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.000703) USER MOD Single : A 1 MET N :NH3+ 176:sc= 1.26 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= -0.0637 X(o=-0.064,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.18 (180deg=0.613) USER MOD Single : A 14 THR OG1 : rot -90:sc= 0.181 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.21 (180deg=1.21) USER MOD Single : A 29 LYS NZ :NH3+ -115:sc= 0.948 (180deg=-0.252) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00295 K(o=-0.0029,f=-2.5!) USER MOD Single : A 41 GLN : amide:sc= 0.773 K(o=0.77,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.32 X(o=-0.32,f=-0.04) USER MOD Single : A 59 TYR OH : rot 90:sc= 0.836 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+ -118:sc= 1.11 (180deg=-0.106) USER MOD Single : A 65 SER OG : rot -70:sc= 0.0481 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.235 X(o=-0.23,f=-0.00091) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.888 -7.367 -4.748 1.00 9.67 N ATOM 2 CA MET A 1 11.669 -7.930 -3.433 1.00 10.38 C ATOM 3 C MET A 1 10.194 -8.135 -3.031 1.00 9.62 C ATOM 4 O MET A 1 9.232 -7.753 -3.697 1.00 9.62 O ATOM 5 CB MET A 1 12.449 -7.052 -2.462 1.00 13.77 C ATOM 6 CG MET A 1 11.788 -5.651 -2.164 1.00 16.29 C ATOM 7 SD MET A 1 12.812 -4.614 -1.020 1.00 17.17 S ATOM 8 CE MET A 1 11.627 -3.236 -1.138 1.00 16.11 C ATOM 0 H1 MET A 1 12.906 -7.208 -4.892 1.00 9.67 H new ATOM 0 H2 MET A 1 11.535 -8.026 -5.471 1.00 9.67 H new ATOM 0 H3 MET A 1 11.381 -6.462 -4.827 1.00 9.67 H new ATOM 0 HA MET A 1 12.031 -8.958 -3.420 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.567 -7.590 -1.522 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.449 -6.889 -2.864 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.641 -5.115 -3.102 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.802 -5.804 -1.726 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.983 -2.398 -0.540 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.533 -2.925 -2.178 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.655 -3.560 -0.767 1.00 16.11 H new ATOM 20 N GLN A 2 10.007 -8.899 -1.937 1.00 9.27 N ATOM 21 CA GLN A 2 8.707 -9.180 -1.399 1.00 9.07 C ATOM 22 C GLN A 2 8.348 -8.074 -0.365 1.00 8.72 C ATOM 23 O GLN A 2 9.274 -7.629 0.354 1.00 8.22 O ATOM 24 CB GLN A 2 8.782 -10.489 -0.632 1.00 14.46 C ATOM 25 CG GLN A 2 7.410 -11.242 -0.410 1.00 17.01 C ATOM 26 CD GLN A 2 7.162 -12.167 -1.644 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.395 -13.373 -1.596 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.781 -11.594 -2.786 1.00 19.49 N ATOM 0 H GLN A 2 10.771 -9.330 -1.416 1.00 9.27 H new ATOM 0 HA GLN A 2 7.973 -9.225 -2.204 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.460 -11.159 -1.161 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.227 -10.291 0.343 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.442 -11.830 0.507 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.596 -10.526 -0.301 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.590 -10.592 -2.815 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.680 -12.157 -3.630 1.00 19.49 H new ATOM 37 N ILE A 3 7.073 -7.703 -0.215 1.00 5.87 N ATOM 38 CA ILE A 3 6.546 -7.133 1.030 1.00 5.07 C ATOM 39 C ILE A 3 5.269 -7.864 1.401 1.00 4.01 C ATOM 40 O ILE A 3 4.715 -8.601 0.537 1.00 4.61 O ATOM 41 CB ILE A 3 6.266 -5.663 0.905 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.458 -5.356 -0.328 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.613 -4.978 0.891 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.890 -3.994 -0.322 1.00 10.83 C ATOM 0 H ILE A 3 6.376 -7.789 -0.954 1.00 5.87 H new ATOM 0 HA ILE A 3 7.301 -7.256 1.806 1.00 5.07 H new ATOM 0 HB ILE A 3 5.661 -5.303 1.737 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.089 -5.476 -1.208 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.648 -6.081 -0.415 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.472 -3.901 0.801 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.143 -5.199 1.817 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.196 -5.340 0.044 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.319 -3.834 -1.237 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.234 -3.877 0.541 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.697 -3.263 -0.266 1.00 10.83 H new ATOM 56 N PHE A 4 4.702 -7.586 2.563 1.00 4.55 N ATOM 57 CA PHE A 4 3.438 -8.184 2.994 1.00 4.68 C ATOM 58 C PHE A 4 2.500 -7.016 3.432 1.00 5.30 C ATOM 59 O PHE A 4 2.895 -6.112 4.206 1.00 5.58 O ATOM 60 CB PHE A 4 3.647 -9.086 4.254 1.00 4.83 C ATOM 61 CG PHE A 4 4.470 -10.228 3.865 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.962 -11.295 3.035 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.854 -10.215 4.177 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.821 -12.421 2.758 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.679 -11.295 3.924 1.00 10.61 C ATOM 66 CZ PHE A 4 6.149 -12.347 3.182 1.00 8.90 C ATOM 0 H PHE A 4 5.103 -6.937 3.241 1.00 4.55 H new ATOM 0 HA PHE A 4 3.030 -8.781 2.179 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.132 -8.521 5.050 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.687 -9.424 4.643 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.962 -11.251 2.631 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.278 -9.330 4.628 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.449 -13.292 2.240 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.695 -11.322 4.288 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.809 -13.160 2.917 1.00 8.90 H new ATOM 76 N VAL A 5 1.215 -7.031 2.920 1.00 4.44 N ATOM 77 CA VAL A 5 0.238 -6.028 3.357 1.00 3.87 C ATOM 78 C VAL A 5 -0.798 -6.627 4.310 1.00 4.93 C ATOM 79 O VAL A 5 -1.299 -7.724 4.086 1.00 6.84 O ATOM 80 CB VAL A 5 -0.446 -5.323 2.179 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.511 -4.220 2.643 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.614 -4.651 1.274 1.00 9.13 C ATOM 0 H VAL A 5 0.869 -7.705 2.237 1.00 4.44 H new ATOM 0 HA VAL A 5 0.801 -5.270 3.902 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.987 -6.093 1.630 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.961 -3.757 1.765 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.289 -4.694 3.242 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.009 -3.458 3.239 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.118 -4.153 0.441 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.175 -3.917 1.853 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.297 -5.408 0.890 1.00 9.13 H new ATOM 92 N LYS A 6 -1.033 -6.040 5.451 1.00 6.04 N ATOM 93 CA LYS A 6 -1.911 -6.590 6.377 1.00 6.12 C ATOM 94 C LYS A 6 -3.103 -5.737 6.687 1.00 6.57 C ATOM 95 O LYS A 6 -2.956 -4.503 6.861 1.00 5.76 O ATOM 96 CB LYS A 6 -1.105 -6.839 7.692 1.00 7.45 C ATOM 97 CG LYS A 6 -0.055 -7.950 7.522 1.00 11.12 C ATOM 98 CD LYS A 6 0.757 -8.294 8.764 1.00 14.54 C ATOM 99 CE LYS A 6 0.080 -9.157 9.842 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.033 -10.516 9.341 1.00 20.55 N ATOM 0 H LYS A 6 -0.605 -5.161 5.742 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.311 -7.506 5.943 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.611 -5.916 7.995 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.793 -7.110 8.493 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.562 -8.853 7.181 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.634 -7.654 6.731 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.662 -8.809 8.441 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.070 -7.360 9.230 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.664 -9.140 10.762 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.906 -8.759 10.082 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.490 -11.114 10.059 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.605 -10.519 8.473 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.915 -10.889 9.132 1.00 20.55 H new ATOM 114 N THR A 7 -4.276 -6.348 6.745 1.00 7.41 N ATOM 115 CA THR A 7 -5.468 -5.509 6.866 1.00 7.48 C ATOM 116 C THR A 7 -5.915 -5.382 8.330 1.00 8.75 C ATOM 117 O THR A 7 -5.479 -6.082 9.186 1.00 8.58 O ATOM 118 CB THR A 7 -6.657 -6.054 6.084 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.032 -7.353 6.448 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.353 -6.092 4.576 1.00 9.17 C ATOM 0 H THR A 7 -4.431 -7.356 6.713 1.00 7.41 H new ATOM 0 HA THR A 7 -5.176 -4.541 6.459 1.00 7.48 H new ATOM 0 HB THR A 7 -7.472 -5.371 6.322 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.985 -7.367 6.676 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.217 -6.485 4.040 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.135 -5.084 4.223 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.491 -6.734 4.395 1.00 9.17 H new ATOM 128 N LEU A 8 -6.846 -4.420 8.652 1.00 9.84 N ATOM 129 CA LEU A 8 -7.532 -4.341 9.911 1.00 14.15 C ATOM 130 C LEU A 8 -8.521 -5.533 10.099 1.00 17.37 C ATOM 131 O LEU A 8 -8.943 -5.911 11.182 1.00 17.01 O ATOM 132 CB LEU A 8 -8.395 -3.062 9.900 1.00 16.63 C ATOM 133 CG LEU A 8 -7.594 -1.735 9.752 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.600 -0.574 9.839 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.532 -1.544 10.836 1.00 18.59 C ATOM 0 H LEU A 8 -7.117 -3.682 8.003 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.787 -4.351 10.706 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.111 -3.131 9.081 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.971 -3.021 10.825 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.068 -1.765 8.798 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.071 0.374 9.739 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.333 -0.667 9.038 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.109 -0.605 10.802 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.012 -0.600 10.673 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.010 -1.530 11.815 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.816 -2.365 10.793 1.00 18.59 H new ATOM 147 N THR A 9 -8.849 -6.187 8.987 1.00 18.33 N ATOM 148 CA THR A 9 -9.692 -7.341 9.069 1.00 19.24 C ATOM 149 C THR A 9 -8.899 -8.677 9.221 1.00 19.48 C ATOM 150 O THR A 9 -9.429 -9.765 9.095 1.00 23.14 O ATOM 151 CB THR A 9 -10.493 -7.337 7.807 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.721 -7.156 6.652 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.477 -6.140 7.884 1.00 19.70 C ATOM 0 H THR A 9 -8.545 -5.933 8.047 1.00 18.33 H new ATOM 0 HA THR A 9 -10.315 -7.289 9.962 1.00 19.24 H new ATOM 0 HB THR A 9 -10.982 -8.308 7.732 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.304 -7.165 5.864 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.080 -6.106 6.977 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.129 -6.260 8.749 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.914 -5.212 7.981 1.00 19.70 H new ATOM 161 N GLY A 10 -7.514 -8.616 9.427 1.00 19.43 N ATOM 162 CA GLY A 10 -6.782 -9.859 9.609 1.00 18.74 C ATOM 163 C GLY A 10 -6.382 -10.728 8.457 1.00 17.62 C ATOM 164 O GLY A 10 -5.918 -11.837 8.641 1.00 19.74 O ATOM 0 H GLY A 10 -6.957 -7.762 9.462 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.866 -9.607 10.144 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.380 -10.480 10.276 1.00 18.74 H new ATOM 168 N LYS A 11 -6.485 -10.158 7.223 1.00 13.56 N ATOM 169 CA LYS A 11 -6.032 -10.908 5.994 1.00 11.91 C ATOM 170 C LYS A 11 -4.547 -10.459 5.721 1.00 10.18 C ATOM 171 O LYS A 11 -4.178 -9.351 6.146 1.00 9.10 O ATOM 172 CB LYS A 11 -6.957 -10.581 4.771 1.00 13.43 C ATOM 173 CG LYS A 11 -6.609 -11.370 3.483 1.00 16.69 C ATOM 174 CD LYS A 11 -7.743 -11.339 2.445 1.00 17.92 C ATOM 175 CE LYS A 11 -7.310 -12.040 1.185 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.259 -11.918 0.152 1.00 21.93 N ATOM 0 H LYS A 11 -6.858 -9.226 7.045 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.089 -11.986 6.145 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.991 -10.792 5.045 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.895 -9.514 4.558 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.704 -10.954 3.040 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.389 -12.405 3.744 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.632 -11.821 2.852 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.014 -10.307 2.222 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.358 -11.627 0.851 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.142 -13.096 1.399 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.874 -12.328 -0.723 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.128 -12.423 0.418 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.477 -10.913 -0.003 1.00 21.93 H new ATOM 190 N THR A 12 -3.710 -11.236 5.039 1.00 9.63 N ATOM 191 CA THR A 12 -2.323 -10.863 4.665 1.00 9.85 C ATOM 192 C THR A 12 -2.392 -10.973 3.142 1.00 11.66 C ATOM 193 O THR A 12 -2.962 -11.914 2.562 1.00 12.33 O ATOM 194 CB THR A 12 -1.225 -11.683 5.201 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.149 -11.623 6.605 1.00 10.91 O ATOM 196 CG2 THR A 12 0.083 -11.166 4.680 1.00 9.63 C ATOM 0 H THR A 12 -3.971 -12.168 4.717 1.00 9.63 H new ATOM 0 HA THR A 12 -2.065 -9.891 5.085 1.00 9.85 H new ATOM 0 HB THR A 12 -1.420 -12.709 4.890 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.408 -12.183 6.917 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.898 -11.772 5.076 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.087 -11.219 3.591 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.216 -10.131 4.993 1.00 9.63 H new ATOM 204 N ILE A 13 -1.846 -10.000 2.485 1.00 10.42 N ATOM 205 CA ILE A 13 -1.790 -9.849 1.044 1.00 11.84 C ATOM 206 C ILE A 13 -0.339 -9.768 0.673 1.00 10.55 C ATOM 207 O ILE A 13 0.451 -8.954 1.198 1.00 11.92 O ATOM 208 CB ILE A 13 -2.405 -8.562 0.672 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.859 -8.456 1.175 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.411 -8.352 -0.851 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.520 -7.091 1.078 1.00 16.46 C ATOM 0 H ILE A 13 -1.390 -9.226 2.967 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.303 -10.674 0.549 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.795 -7.793 1.147 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.465 -9.168 0.614 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.881 -8.771 2.218 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.872 -7.392 -1.084 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.387 -8.362 -1.224 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.978 -9.152 -1.326 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.538 -7.151 1.463 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.952 -6.369 1.665 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.545 -6.772 0.036 1.00 16.46 H new ATOM 223 N THR A 14 0.152 -10.681 -0.157 1.00 9.39 N ATOM 224 CA THR A 14 1.566 -10.618 -0.465 1.00 9.63 C ATOM 225 C THR A 14 1.784 -9.893 -1.850 1.00 11.20 C ATOM 226 O THR A 14 1.139 -10.161 -2.882 1.00 11.63 O ATOM 227 CB THR A 14 2.209 -11.987 -0.590 1.00 10.38 C ATOM 228 OG1 THR A 14 1.938 -12.721 0.634 1.00 16.30 O ATOM 229 CG2 THR A 14 3.733 -11.837 -0.572 1.00 11.66 C ATOM 0 H THR A 14 -0.375 -11.431 -0.604 1.00 9.39 H new ATOM 0 HA THR A 14 2.025 -10.079 0.363 1.00 9.63 H new ATOM 0 HB THR A 14 1.837 -12.465 -1.496 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.654 -12.552 1.282 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.196 -12.820 -0.662 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.047 -11.210 -1.407 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.042 -11.374 0.365 1.00 11.66 H new ATOM 237 N LEU A 15 2.833 -9.049 -1.915 1.00 8.29 N ATOM 238 CA LEU A 15 3.063 -8.295 -3.102 1.00 9.03 C ATOM 239 C LEU A 15 4.497 -8.463 -3.431 1.00 8.59 C ATOM 240 O LEU A 15 5.310 -8.762 -2.571 1.00 7.79 O ATOM 241 CB LEU A 15 2.736 -6.808 -2.978 1.00 11.08 C ATOM 242 CG LEU A 15 1.319 -6.369 -2.743 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.158 -4.863 -2.390 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.389 -6.755 -3.904 1.00 15.27 C ATOM 0 H LEU A 15 3.505 -8.894 -1.163 1.00 8.29 H new ATOM 0 HA LEU A 15 2.396 -8.667 -3.880 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.339 -6.410 -2.161 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.078 -6.323 -3.892 1.00 11.08 H new ATOM 0 HG LEU A 15 1.014 -6.921 -1.854 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.103 -4.636 -2.237 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.712 -4.642 -1.478 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.546 -4.254 -3.207 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.624 -6.416 -3.687 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.740 -6.285 -4.823 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.391 -7.838 -4.027 1.00 15.27 H new ATOM 256 N GLU A 16 4.877 -8.145 -4.712 1.00 11.04 N ATOM 257 CA GLU A 16 6.210 -8.254 -5.242 1.00 11.50 C ATOM 258 C GLU A 16 6.506 -6.912 -5.956 1.00 10.13 C ATOM 259 O GLU A 16 5.773 -6.411 -6.834 1.00 9.83 O ATOM 260 CB GLU A 16 6.289 -9.388 -6.298 1.00 17.22 C ATOM 261 CG GLU A 16 7.760 -9.697 -6.664 1.00 23.33 C ATOM 262 CD GLU A 16 7.784 -10.729 -7.760 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.469 -11.950 -7.542 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.253 -10.400 -8.893 1.00 28.90 O ATOM 0 H GLU A 16 4.210 -7.796 -5.401 1.00 11.04 H new ATOM 0 HA GLU A 16 6.918 -8.473 -4.442 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.810 -10.287 -5.910 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.740 -9.096 -7.193 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.266 -8.788 -6.991 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.297 -10.064 -5.789 1.00 23.33 H new ATOM 271 N VAL A 17 7.635 -6.260 -5.517 1.00 8.99 N ATOM 272 CA VAL A 17 7.817 -4.809 -5.763 1.00 8.85 C ATOM 273 C VAL A 17 9.325 -4.615 -5.807 1.00 8.04 C ATOM 274 O VAL A 17 10.169 -5.422 -5.331 1.00 8.99 O ATOM 275 CB VAL A 17 7.304 -3.912 -4.576 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.774 -3.768 -4.494 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.899 -4.481 -3.281 1.00 10.54 C ATOM 0 H VAL A 17 8.399 -6.708 -5.011 1.00 8.99 H new ATOM 0 HA VAL A 17 7.270 -4.526 -6.662 1.00 8.85 H new ATOM 0 HB VAL A 17 7.642 -2.890 -4.748 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.513 -3.134 -3.647 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.401 -3.317 -5.414 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.322 -4.751 -4.363 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.564 -3.883 -2.433 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.569 -5.512 -3.151 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.987 -4.453 -3.338 1.00 10.54 H new ATOM 287 N GLU A 18 9.789 -3.378 -6.252 1.00 7.29 N ATOM 288 CA GLU A 18 11.188 -2.943 -6.091 1.00 7.08 C ATOM 289 C GLU A 18 11.124 -1.598 -5.412 1.00 6.45 C ATOM 290 O GLU A 18 10.115 -0.890 -5.499 1.00 5.28 O ATOM 291 CB GLU A 18 11.842 -2.676 -7.463 1.00 10.28 C ATOM 292 CG GLU A 18 11.998 -3.970 -8.299 1.00 12.65 C ATOM 293 CD GLU A 18 12.747 -3.662 -9.587 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.923 -3.304 -9.416 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.136 -3.574 -10.701 1.00 18.17 O ATOM 0 H GLU A 18 9.195 -2.692 -6.718 1.00 7.29 H new ATOM 0 HA GLU A 18 11.749 -3.704 -5.549 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.238 -1.958 -8.018 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.821 -2.221 -7.314 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.538 -4.723 -7.724 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.017 -4.387 -8.528 1.00 12.65 H new ATOM 302 N PRO A 19 12.171 -1.075 -4.781 1.00 7.24 N ATOM 303 CA PRO A 19 12.156 0.170 -4.029 1.00 7.07 C ATOM 304 C PRO A 19 11.743 1.431 -4.680 1.00 6.65 C ATOM 305 O PRO A 19 11.347 2.395 -4.024 1.00 6.37 O ATOM 306 CB PRO A 19 13.642 0.309 -3.607 1.00 7.61 C ATOM 307 CG PRO A 19 14.046 -1.127 -3.350 1.00 8.16 C ATOM 308 CD PRO A 19 13.299 -1.938 -4.422 1.00 7.49 C ATOM 0 HA PRO A 19 11.386 0.073 -3.263 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.245 0.766 -4.391 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.755 0.928 -2.717 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.125 -1.257 -3.435 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.765 -1.444 -2.346 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.935 -2.146 -5.283 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.961 -2.899 -4.035 1.00 7.49 H new ATOM 316 N SER A 20 11.892 1.556 -6.034 1.00 6.80 N ATOM 317 CA SER A 20 11.512 2.780 -6.720 1.00 6.28 C ATOM 318 C SER A 20 10.158 2.606 -7.354 1.00 8.45 C ATOM 319 O SER A 20 9.877 3.415 -8.222 1.00 7.26 O ATOM 320 CB SER A 20 12.543 3.037 -7.825 1.00 8.57 C ATOM 321 OG SER A 20 13.845 3.260 -7.302 1.00 11.13 O ATOM 0 H SER A 20 12.267 0.826 -6.640 1.00 6.80 H new ATOM 0 HA SER A 20 11.476 3.611 -6.015 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.567 2.184 -8.503 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.236 3.902 -8.412 1.00 8.57 H new ATOM 0 HG SER A 20 14.471 3.418 -8.039 1.00 11.13 H new ATOM 327 N ASP A 21 9.369 1.583 -7.020 1.00 7.50 N ATOM 328 CA ASP A 21 7.944 1.576 -7.319 1.00 7.70 C ATOM 329 C ASP A 21 7.209 2.609 -6.494 1.00 7.08 C ATOM 330 O ASP A 21 7.525 2.906 -5.315 1.00 8.11 O ATOM 331 CB ASP A 21 7.411 0.135 -7.082 1.00 11.00 C ATOM 332 CG ASP A 21 7.879 -0.944 -8.081 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.386 -0.574 -9.167 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.658 -2.141 -7.828 1.00 14.36 O ATOM 0 H ASP A 21 9.700 0.746 -6.540 1.00 7.50 H new ATOM 0 HA ASP A 21 7.771 1.852 -8.359 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.705 -0.177 -6.080 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.322 0.167 -7.099 1.00 11.00 H new ATOM 339 N THR A 22 6.215 3.276 -7.097 1.00 5.37 N ATOM 340 CA THR A 22 5.377 4.292 -6.437 1.00 6.01 C ATOM 341 C THR A 22 4.274 3.692 -5.585 1.00 8.01 C ATOM 342 O THR A 22 3.914 2.559 -5.819 1.00 8.11 O ATOM 343 CB THR A 22 4.757 5.343 -7.347 1.00 8.92 C ATOM 344 OG1 THR A 22 4.073 4.861 -8.472 1.00 10.22 O ATOM 345 CG2 THR A 22 5.843 6.263 -7.889 1.00 9.65 C ATOM 0 H THR A 22 5.965 3.123 -8.074 1.00 5.37 H new ATOM 0 HA THR A 22 6.108 4.803 -5.810 1.00 6.01 H new ATOM 0 HB THR A 22 4.030 5.837 -6.703 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.714 5.615 -8.985 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.393 7.013 -8.540 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.348 6.758 -7.059 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.566 5.677 -8.456 1.00 9.65 H new ATOM 353 N ILE A 23 3.765 4.545 -4.607 1.00 8.32 N ATOM 354 CA ILE A 23 2.584 4.241 -3.825 1.00 9.92 C ATOM 355 C ILE A 23 1.378 3.912 -4.651 1.00 10.01 C ATOM 356 O ILE A 23 0.668 2.985 -4.360 1.00 8.71 O ATOM 357 CB ILE A 23 2.244 5.361 -2.821 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.454 5.577 -1.797 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.907 5.083 -2.035 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.981 4.257 -1.120 1.00 12.30 C ATOM 0 H ILE A 23 4.190 5.443 -4.375 1.00 8.32 H new ATOM 0 HA ILE A 23 2.848 3.340 -3.272 1.00 9.92 H new ATOM 0 HB ILE A 23 2.092 6.272 -3.400 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.280 6.054 -2.325 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.134 6.268 -1.017 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.715 5.902 -1.342 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.080 5.003 -2.741 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.000 4.151 -1.478 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.800 4.498 -0.442 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.172 3.788 -0.560 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.336 3.571 -1.889 1.00 12.30 H new ATOM 372 N GLU A 24 1.187 4.686 -5.766 1.00 9.54 N ATOM 373 CA GLU A 24 0.287 4.496 -6.830 1.00 11.81 C ATOM 374 C GLU A 24 0.367 3.199 -7.561 1.00 11.14 C ATOM 375 O GLU A 24 -0.690 2.600 -7.886 1.00 10.62 O ATOM 376 CB GLU A 24 0.588 5.682 -7.737 1.00 19.24 C ATOM 377 CG GLU A 24 -0.464 5.819 -8.833 1.00 27.76 C ATOM 378 CD GLU A 24 -0.284 7.080 -9.613 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.646 7.192 -10.467 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.110 8.025 -9.411 1.00 34.80 O ATOM 0 H GLU A 24 1.742 5.531 -5.905 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.734 4.446 -6.453 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.621 6.597 -7.145 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.573 5.558 -8.188 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.404 4.963 -9.505 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.459 5.805 -8.387 1.00 27.76 H new ATOM 387 N ASN A 25 1.610 2.728 -7.847 1.00 9.43 N ATOM 388 CA ASN A 25 1.869 1.469 -8.487 1.00 10.96 C ATOM 389 C ASN A 25 1.500 0.293 -7.562 1.00 9.68 C ATOM 390 O ASN A 25 0.961 -0.729 -7.966 1.00 9.33 O ATOM 391 CB ASN A 25 3.345 1.381 -8.859 1.00 16.78 C ATOM 392 CG ASN A 25 3.559 0.278 -9.897 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.024 -0.849 -9.663 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.312 0.561 -11.166 1.00 24.70 N ATOM 0 H ASN A 25 2.459 3.246 -7.622 1.00 9.43 H new ATOM 0 HA ASN A 25 1.255 1.406 -9.385 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.686 2.337 -9.257 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.941 1.175 -7.970 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.504 -0.132 -11.890 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.929 1.472 -11.420 1.00 24.70 H new ATOM 401 N VAL A 26 1.804 0.490 -6.251 1.00 6.52 N ATOM 402 CA VAL A 26 1.528 -0.502 -5.232 1.00 5.53 C ATOM 403 C VAL A 26 0.040 -0.710 -5.126 1.00 4.42 C ATOM 404 O VAL A 26 -0.502 -1.798 -5.235 1.00 3.40 O ATOM 405 CB VAL A 26 2.203 -0.158 -3.937 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.505 -0.770 -2.668 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.683 -0.564 -4.047 1.00 8.12 C ATOM 0 H VAL A 26 2.243 1.340 -5.896 1.00 6.52 H new ATOM 0 HA VAL A 26 1.958 -1.462 -5.517 1.00 5.53 H new ATOM 0 HB VAL A 26 2.120 0.918 -3.782 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.053 -0.475 -1.773 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.481 -0.403 -2.603 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.496 -1.857 -2.746 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.196 -0.324 -3.116 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.753 -1.636 -4.234 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.149 -0.021 -4.869 1.00 8.12 H new ATOM 417 N LYS A 27 -0.768 0.386 -4.968 1.00 2.64 N ATOM 418 CA LYS A 27 -2.251 0.362 -4.889 1.00 4.14 C ATOM 419 C LYS A 27 -2.954 -0.297 -6.081 1.00 5.58 C ATOM 420 O LYS A 27 -3.923 -1.075 -5.942 1.00 4.11 O ATOM 421 CB LYS A 27 -2.868 1.770 -4.840 1.00 3.97 C ATOM 422 CG LYS A 27 -2.589 2.487 -3.481 1.00 7.45 C ATOM 423 CD LYS A 27 -3.150 3.896 -3.552 1.00 9.02 C ATOM 424 CE LYS A 27 -2.964 4.471 -2.147 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.173 5.944 -2.053 1.00 15.47 N ATOM 0 H LYS A 27 -0.388 1.329 -4.891 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.409 -0.211 -3.976 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.465 2.370 -5.656 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.944 1.699 -4.998 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.051 1.937 -2.661 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.518 2.516 -3.282 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.622 4.493 -4.295 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.202 3.887 -3.838 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.658 3.974 -1.469 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.957 4.236 -1.802 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.029 6.253 -1.071 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.494 6.431 -2.673 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.142 6.177 -2.350 1.00 15.47 H new ATOM 439 N ALA A 28 -2.439 -0.096 -7.329 1.00 6.61 N ATOM 440 CA ALA A 28 -2.861 -0.847 -8.482 1.00 7.74 C ATOM 441 C ALA A 28 -2.622 -2.372 -8.381 1.00 9.17 C ATOM 442 O ALA A 28 -3.404 -3.156 -8.885 1.00 11.45 O ATOM 443 CB ALA A 28 -2.053 -0.278 -9.680 1.00 7.68 C ATOM 0 H ALA A 28 -1.720 0.599 -7.532 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.940 -0.738 -8.588 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.329 -0.810 -10.591 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.275 0.783 -9.797 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.987 -0.407 -9.494 1.00 7.68 H new ATOM 449 N LYS A 29 -1.548 -2.855 -7.655 1.00 8.96 N ATOM 450 CA LYS A 29 -1.412 -4.272 -7.432 1.00 7.90 C ATOM 451 C LYS A 29 -2.364 -4.923 -6.411 1.00 6.92 C ATOM 452 O LYS A 29 -2.736 -6.076 -6.532 1.00 6.87 O ATOM 453 CB LYS A 29 0.066 -4.658 -7.102 1.00 10.28 C ATOM 454 CG LYS A 29 1.009 -4.427 -8.292 1.00 14.94 C ATOM 455 CD LYS A 29 2.471 -4.744 -8.049 1.00 19.69 C ATOM 456 CE LYS A 29 3.235 -4.781 -9.362 1.00 22.63 C ATOM 457 NZ LYS A 29 4.599 -5.340 -9.110 1.00 24.98 N ATOM 0 H LYS A 29 -0.813 -2.277 -7.246 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.723 -4.690 -8.390 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.410 -4.072 -6.250 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.108 -5.706 -6.806 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.660 -5.031 -9.130 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.929 -3.384 -8.597 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.907 -3.994 -7.389 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.561 -5.705 -7.542 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.704 -5.394 -10.090 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.310 -3.779 -9.784 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.314 -4.609 -9.298 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.670 -5.648 -8.119 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.762 -6.153 -9.738 1.00 24.98 H new ATOM 471 N ILE A 30 -2.696 -4.162 -5.326 1.00 4.57 N ATOM 472 CA ILE A 30 -3.775 -4.468 -4.391 1.00 5.58 C ATOM 473 C ILE A 30 -5.064 -4.580 -5.216 1.00 7.26 C ATOM 474 O ILE A 30 -5.868 -5.523 -4.987 1.00 9.46 O ATOM 475 CB ILE A 30 -3.817 -3.422 -3.281 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.404 -3.343 -2.640 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.975 -3.784 -2.333 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.510 -2.629 -1.217 1.00 2.00 C ATOM 0 H ILE A 30 -2.198 -3.304 -5.089 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.627 -5.415 -3.872 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.032 -2.412 -3.630 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.987 -4.344 -2.527 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.728 -2.787 -3.289 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.029 -3.051 -1.528 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.913 -3.783 -2.888 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.804 -4.774 -1.911 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.520 -2.572 -0.764 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.910 -1.623 -1.344 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.172 -3.204 -0.570 1.00 2.00 H new ATOM 490 N GLN A 31 -5.295 -3.758 -6.265 1.00 7.06 N ATOM 491 CA GLN A 31 -6.435 -3.922 -7.115 1.00 8.67 C ATOM 492 C GLN A 31 -6.340 -5.190 -7.918 1.00 10.90 C ATOM 493 O GLN A 31 -7.372 -5.871 -7.896 1.00 9.63 O ATOM 494 CB GLN A 31 -6.595 -2.728 -8.198 1.00 9.12 C ATOM 495 CG GLN A 31 -8.151 -2.656 -8.690 1.00 10.76 C ATOM 496 CD GLN A 31 -8.396 -1.479 -9.570 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.560 -0.756 -10.109 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.726 -1.355 -9.926 1.00 14.76 N ATOM 0 H GLN A 31 -4.688 -2.979 -6.521 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.286 -3.932 -6.434 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.296 -1.777 -7.756 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.939 -2.904 -9.051 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.406 -3.570 -9.226 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.806 -2.603 -7.820 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.429 -1.949 -9.486 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.004 -0.670 -10.628 1.00 14.76 H new ATOM 507 N ASP A 32 -5.257 -5.549 -8.587 1.00 10.93 N ATOM 508 CA ASP A 32 -5.168 -6.877 -9.237 1.00 14.01 C ATOM 509 C ASP A 32 -5.361 -8.111 -8.308 1.00 14.04 C ATOM 510 O ASP A 32 -6.152 -8.987 -8.632 1.00 13.39 O ATOM 511 CB ASP A 32 -3.812 -6.942 -10.012 1.00 18.01 C ATOM 512 CG ASP A 32 -3.712 -5.920 -11.101 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.775 -5.520 -11.713 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.556 -5.612 -11.442 1.00 25.17 O ATOM 0 H ASP A 32 -4.431 -4.961 -8.702 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.021 -6.955 -9.911 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.991 -6.798 -9.310 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.693 -7.936 -10.442 1.00 18.01 H new ATOM 519 N LYS A 33 -4.691 -8.161 -7.114 1.00 14.22 N ATOM 520 CA LYS A 33 -5.023 -9.142 -6.077 1.00 14.00 C ATOM 521 C LYS A 33 -6.563 -9.169 -5.639 1.00 12.37 C ATOM 522 O LYS A 33 -7.320 -10.144 -5.857 1.00 12.17 O ATOM 523 CB LYS A 33 -4.023 -8.870 -4.922 1.00 18.62 C ATOM 524 CG LYS A 33 -2.574 -9.241 -5.273 1.00 24.00 C ATOM 525 CD LYS A 33 -2.278 -10.734 -5.473 1.00 27.61 C ATOM 526 CE LYS A 33 -0.881 -11.062 -5.878 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.717 -12.489 -6.104 1.00 30.06 N ATOM 0 H LYS A 33 -3.928 -7.531 -6.866 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.912 -10.157 -6.458 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.066 -7.814 -4.655 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.332 -9.434 -4.042 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.298 -8.713 -6.186 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.925 -8.868 -4.481 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.501 -11.259 -4.544 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.958 -11.123 -6.230 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.626 -10.516 -6.786 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.189 -10.733 -5.103 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.265 -12.685 -6.384 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.938 -13.007 -5.229 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.361 -12.797 -6.860 1.00 30.06 H new ATOM 541 N GLU A 34 -7.033 -7.988 -5.078 1.00 10.11 N ATOM 542 CA GLU A 34 -8.248 -8.009 -4.253 1.00 10.07 C ATOM 543 C GLU A 34 -9.464 -7.307 -4.861 1.00 9.32 C ATOM 544 O GLU A 34 -10.518 -7.378 -4.259 1.00 11.61 O ATOM 545 CB GLU A 34 -8.036 -7.227 -2.922 1.00 14.77 C ATOM 546 CG GLU A 34 -6.963 -7.864 -1.957 1.00 18.75 C ATOM 547 CD GLU A 34 -7.482 -9.237 -1.416 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.287 -9.321 -0.485 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.981 -10.233 -1.961 1.00 25.19 O ATOM 0 H GLU A 34 -6.596 -7.073 -5.190 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.433 -9.077 -4.138 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.734 -6.207 -3.158 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.989 -7.164 -2.396 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.022 -8.005 -2.488 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.762 -7.188 -1.126 1.00 18.75 H new ATOM 556 N GLY A 35 -9.387 -6.636 -6.014 1.00 7.22 N ATOM 557 CA GLY A 35 -10.490 -6.031 -6.686 1.00 6.29 C ATOM 558 C GLY A 35 -10.843 -4.648 -6.261 1.00 6.93 C ATOM 559 O GLY A 35 -11.816 -4.092 -6.718 1.00 7.41 O ATOM 0 H GLY A 35 -8.504 -6.506 -6.509 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.273 -6.016 -7.754 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.365 -6.666 -6.547 1.00 6.29 H new ATOM 563 N ILE A 36 -10.051 -4.020 -5.324 1.00 5.86 N ATOM 564 CA ILE A 36 -10.451 -2.808 -4.711 1.00 6.07 C ATOM 565 C ILE A 36 -9.884 -1.590 -5.389 1.00 6.36 C ATOM 566 O ILE A 36 -8.654 -1.522 -5.464 1.00 6.18 O ATOM 567 CB ILE A 36 -9.889 -2.772 -3.228 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.409 -4.036 -2.515 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.363 -1.466 -2.494 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.807 -4.216 -1.126 1.00 9.49 C ATOM 0 H ILE A 36 -9.146 -4.372 -5.013 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.539 -2.782 -4.766 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.799 -2.759 -3.222 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.494 -3.981 -2.432 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.180 -4.911 -3.122 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.969 -1.456 -1.478 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.997 -0.592 -3.033 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.452 -1.442 -2.461 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.208 -5.121 -0.670 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.723 -4.300 -1.207 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.059 -3.355 -0.506 1.00 9.49 H new ATOM 582 N PRO A 37 -10.662 -0.625 -5.902 1.00 8.65 N ATOM 583 CA PRO A 37 -10.101 0.594 -6.442 1.00 9.18 C ATOM 584 C PRO A 37 -9.068 1.328 -5.647 1.00 9.85 C ATOM 585 O PRO A 37 -9.216 1.440 -4.424 1.00 8.51 O ATOM 586 CB PRO A 37 -11.374 1.425 -6.603 1.00 11.42 C ATOM 587 CG PRO A 37 -12.411 0.381 -7.043 1.00 9.27 C ATOM 588 CD PRO A 37 -12.073 -0.699 -6.049 1.00 8.33 C ATOM 0 HA PRO A 37 -9.510 0.381 -7.333 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.660 1.911 -5.670 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.252 2.212 -7.347 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.437 0.737 -6.949 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.278 0.062 -8.077 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.579 -0.534 -5.098 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.383 -1.680 -6.409 1.00 8.33 H new ATOM 596 N PRO A 38 -7.959 1.832 -6.244 1.00 8.71 N ATOM 597 CA PRO A 38 -7.022 2.708 -5.571 1.00 9.08 C ATOM 598 C PRO A 38 -7.595 3.839 -4.781 1.00 9.28 C ATOM 599 O PRO A 38 -7.079 4.158 -3.710 1.00 6.50 O ATOM 600 CB PRO A 38 -6.062 3.149 -6.693 1.00 10.31 C ATOM 601 CG PRO A 38 -5.914 1.967 -7.612 1.00 10.81 C ATOM 602 CD PRO A 38 -7.389 1.355 -7.513 1.00 12.00 C ATOM 0 HA PRO A 38 -6.525 2.173 -4.762 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.460 4.011 -7.229 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.097 3.447 -6.284 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.651 2.259 -8.629 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.149 1.268 -7.273 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.999 1.677 -8.357 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.359 0.266 -7.539 1.00 12.00 H new ATOM 610 N ASP A 39 -8.735 4.383 -5.241 1.00 11.20 N ATOM 611 CA ASP A 39 -9.380 5.499 -4.628 1.00 14.96 C ATOM 612 C ASP A 39 -10.033 5.111 -3.270 1.00 13.99 C ATOM 613 O ASP A 39 -10.187 5.962 -2.429 1.00 13.75 O ATOM 614 CB ASP A 39 -10.462 6.186 -5.545 1.00 24.16 C ATOM 615 CG ASP A 39 -9.849 6.929 -6.732 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.114 7.878 -6.530 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.126 6.574 -7.897 1.00 35.55 O ATOM 0 H ASP A 39 -9.223 4.034 -6.066 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.583 6.224 -4.459 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.152 5.428 -5.914 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.047 6.885 -4.947 1.00 24.16 H new ATOM 622 N GLN A 40 -10.340 3.826 -2.982 1.00 11.60 N ATOM 623 CA GLN A 40 -10.852 3.424 -1.700 1.00 10.76 C ATOM 624 C GLN A 40 -9.774 3.033 -0.767 1.00 8.01 C ATOM 625 O GLN A 40 -10.046 2.696 0.398 1.00 8.96 O ATOM 626 CB GLN A 40 -11.725 2.213 -1.965 1.00 11.14 C ATOM 627 CG GLN A 40 -13.009 2.572 -2.754 1.00 14.85 C ATOM 628 CD GLN A 40 -13.775 1.380 -3.355 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.259 1.432 -4.473 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.964 0.293 -2.567 1.00 18.16 N ATOM 0 H GLN A 40 -10.232 3.059 -3.645 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.391 4.252 -1.240 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.154 1.472 -2.524 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.001 1.753 -1.016 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.682 3.116 -2.091 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.739 3.252 -3.562 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.554 0.262 -1.634 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.517 -0.494 -2.907 1.00 18.16 H new ATOM 639 N GLN A 41 -8.503 3.096 -1.228 1.00 6.52 N ATOM 640 CA GLN A 41 -7.335 2.528 -0.511 1.00 3.87 C ATOM 641 C GLN A 41 -6.599 3.595 0.304 1.00 4.79 C ATOM 642 O GLN A 41 -6.156 4.622 -0.166 1.00 6.34 O ATOM 643 CB GLN A 41 -6.306 1.812 -1.385 1.00 4.20 C ATOM 644 CG GLN A 41 -6.854 0.502 -2.036 1.00 3.20 C ATOM 645 CD GLN A 41 -5.773 -0.139 -2.869 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.568 -0.075 -2.550 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.203 -0.728 -4.015 1.00 7.13 N ATOM 0 H GLN A 41 -8.257 3.544 -2.111 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.787 1.774 0.134 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.974 2.489 -2.172 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.431 1.571 -0.781 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.188 -0.189 -1.262 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.721 0.728 -2.658 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.199 -0.755 -4.232 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.530 -1.143 -4.659 1.00 7.13 H new ATOM 656 N ARG A 42 -6.413 3.274 1.602 1.00 5.73 N ATOM 657 CA ARG A 42 -5.623 4.038 2.433 1.00 6.97 C ATOM 658 C ARG A 42 -4.437 3.214 2.946 1.00 7.15 C ATOM 659 O ARG A 42 -4.612 2.268 3.745 1.00 7.33 O ATOM 660 CB ARG A 42 -6.367 4.664 3.656 1.00 13.23 C ATOM 661 CG ARG A 42 -7.264 5.802 3.382 1.00 21.27 C ATOM 662 CD ARG A 42 -7.612 6.500 4.665 1.00 26.14 C ATOM 663 NE ARG A 42 -8.202 7.847 4.250 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.716 8.714 5.141 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.050 8.357 6.389 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.020 9.948 4.799 1.00 36.39 N ATOM 0 H ARG A 42 -6.834 2.461 2.052 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.291 4.871 1.813 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.952 3.879 4.135 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.618 4.989 4.378 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.781 6.500 2.698 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.172 5.451 2.891 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.329 5.920 5.245 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.730 6.634 5.291 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.206 8.098 3.261 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.917 7.394 6.697 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.437 9.049 7.031 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.867 10.264 3.841 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.409 10.588 5.492 1.00 36.39 H new ATOM 680 N LEU A 43 -3.223 3.478 2.442 1.00 4.65 N ATOM 681 CA LEU A 43 -2.013 2.809 2.883 1.00 3.51 C ATOM 682 C LEU A 43 -1.279 3.554 3.975 1.00 5.56 C ATOM 683 O LEU A 43 -1.003 4.757 4.005 1.00 4.19 O ATOM 684 CB LEU A 43 -1.056 2.588 1.710 1.00 3.74 C ATOM 685 CG LEU A 43 -1.637 1.548 0.721 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.706 1.487 -0.488 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.751 0.110 1.354 1.00 6.41 C ATOM 0 H LEU A 43 -3.063 4.170 1.710 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.340 1.854 3.294 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.882 3.532 1.193 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.090 2.245 2.081 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.645 1.859 0.446 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.089 0.761 -1.206 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.655 2.469 -0.958 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.291 1.187 -0.165 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.164 -0.580 0.618 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.762 -0.233 1.658 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.406 0.147 2.225 1.00 6.41 H new ATOM 699 N ILE A 44 -1.087 2.763 5.032 1.00 4.58 N ATOM 700 CA ILE A 44 -0.553 3.212 6.300 1.00 5.55 C ATOM 701 C ILE A 44 0.793 2.507 6.492 1.00 5.46 C ATOM 702 O ILE A 44 0.946 1.286 6.401 1.00 6.04 O ATOM 703 CB ILE A 44 -1.496 2.870 7.428 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.910 3.443 7.187 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.940 3.433 8.781 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.947 4.966 7.176 1.00 13.90 C ATOM 0 H ILE A 44 -1.307 1.767 5.020 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.428 4.295 6.304 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.569 1.783 7.474 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.289 3.070 6.235 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.581 3.075 7.963 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.627 3.182 9.589 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.036 2.993 8.984 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.842 4.516 8.712 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.969 5.304 7.002 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.598 5.345 8.136 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.301 5.340 6.382 1.00 13.90 H new ATOM 718 N PHE A 45 1.889 3.247 6.702 1.00 6.75 N ATOM 719 CA PHE A 45 3.091 2.496 6.950 1.00 4.70 C ATOM 720 C PHE A 45 3.787 3.323 8.025 1.00 6.34 C ATOM 721 O PHE A 45 4.090 4.519 7.807 1.00 5.45 O ATOM 722 CB PHE A 45 4.008 2.321 5.682 1.00 5.51 C ATOM 723 CG PHE A 45 5.286 1.668 6.037 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.320 0.281 6.370 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.460 2.392 6.119 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.528 -0.310 6.835 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.573 1.850 6.698 1.00 6.64 C ATOM 728 CZ PHE A 45 7.662 0.475 6.906 1.00 6.84 C ATOM 0 H PHE A 45 1.959 4.265 6.704 1.00 6.75 H new ATOM 0 HA PHE A 45 2.872 1.469 7.243 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.487 1.725 4.932 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.205 3.295 5.235 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.429 -0.320 6.269 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.498 3.396 5.722 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.557 -1.350 7.126 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.389 2.492 6.996 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.619 0.023 7.123 1.00 6.84 H new ATOM 738 N ALA A 46 3.922 2.694 9.248 1.00 6.53 N ATOM 739 CA ALA A 46 4.452 3.380 10.412 1.00 7.15 C ATOM 740 C ALA A 46 3.660 4.498 10.948 1.00 9.00 C ATOM 741 O ALA A 46 4.121 5.545 11.339 1.00 11.15 O ATOM 742 CB ALA A 46 5.964 3.808 10.363 1.00 8.99 C ATOM 0 H ALA A 46 3.664 1.722 9.417 1.00 6.53 H new ATOM 0 HA ALA A 46 4.365 2.547 11.110 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.231 4.310 11.293 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.588 2.924 10.236 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.123 4.488 9.526 1.00 8.99 H new ATOM 748 N GLY A 47 2.337 4.213 11.079 1.00 9.35 N ATOM 749 CA GLY A 47 1.386 5.248 11.536 1.00 11.68 C ATOM 750 C GLY A 47 1.071 6.170 10.413 1.00 11.14 C ATOM 751 O GLY A 47 -0.093 6.449 10.206 1.00 13.93 O ATOM 0 H GLY A 47 1.920 3.304 10.881 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.472 4.780 11.902 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.814 5.806 12.369 1.00 11.68 H new ATOM 755 N LYS A 48 2.053 6.614 9.629 1.00 10.47 N ATOM 756 CA LYS A 48 1.886 7.564 8.535 1.00 8.82 C ATOM 757 C LYS A 48 1.132 7.061 7.309 1.00 7.68 C ATOM 758 O LYS A 48 1.391 6.008 6.773 1.00 6.47 O ATOM 759 CB LYS A 48 3.294 8.170 8.080 1.00 9.74 C ATOM 760 CG LYS A 48 3.111 9.443 7.231 1.00 14.14 C ATOM 761 CD LYS A 48 4.498 10.008 6.826 1.00 16.32 C ATOM 762 CE LYS A 48 5.226 10.620 7.975 1.00 20.04 C ATOM 763 NZ LYS A 48 6.598 11.016 7.507 1.00 23.92 N ATOM 0 H LYS A 48 3.020 6.310 9.744 1.00 10.47 H new ATOM 0 HA LYS A 48 1.247 8.333 8.968 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.894 8.401 8.960 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.844 7.424 7.506 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.526 9.216 6.340 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.554 10.191 7.796 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.103 9.206 6.403 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.367 10.756 6.044 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.686 11.491 8.347 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.296 9.912 8.801 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.123 11.446 8.295 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.107 10.174 7.171 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.515 11.703 6.731 1.00 23.92 H new ATOM 777 N GLN A 49 0.073 7.783 6.877 1.00 8.89 N ATOM 778 CA GLN A 49 -0.613 7.644 5.599 1.00 7.18 C ATOM 779 C GLN A 49 0.178 8.086 4.388 1.00 8.23 C ATOM 780 O GLN A 49 0.721 9.207 4.335 1.00 9.70 O ATOM 781 CB GLN A 49 -1.987 8.306 5.680 1.00 11.67 C ATOM 782 CG GLN A 49 -3.128 7.722 4.859 1.00 15.82 C ATOM 783 CD GLN A 49 -3.001 7.984 3.349 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.363 7.091 2.580 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.567 9.156 2.885 1.00 20.67 N ATOM 0 H GLN A 49 -0.339 8.517 7.454 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.736 6.574 5.430 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.295 8.301 6.725 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.869 9.349 5.387 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.173 6.646 5.030 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -4.070 8.141 5.213 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.271 9.884 3.535 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.531 9.325 1.880 1.00 20.67 H new ATOM 794 N LEU A 50 0.313 7.253 3.362 1.00 6.51 N ATOM 795 CA LEU A 50 1.162 7.478 2.200 1.00 7.41 C ATOM 796 C LEU A 50 0.537 8.120 0.977 1.00 8.27 C ATOM 797 O LEU A 50 -0.694 8.064 0.706 1.00 8.34 O ATOM 798 CB LEU A 50 1.698 6.094 1.764 1.00 7.13 C ATOM 799 CG LEU A 50 2.245 5.185 2.843 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.889 3.880 2.209 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.188 5.786 3.837 1.00 9.11 C ATOM 0 H LEU A 50 -0.188 6.366 3.316 1.00 6.51 H new ATOM 0 HA LEU A 50 1.909 8.198 2.535 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.891 5.566 1.256 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.486 6.255 1.028 1.00 7.13 H new ATOM 0 HG LEU A 50 1.359 4.948 3.432 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.275 3.242 3.004 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.131 3.337 1.644 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.704 4.163 1.543 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.500 5.023 4.550 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.063 6.177 3.318 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.689 6.597 4.368 1.00 9.11 H new ATOM 813 N GLU A 51 1.383 8.758 0.160 1.00 9.43 N ATOM 814 CA GLU A 51 1.023 9.531 -0.977 1.00 11.90 C ATOM 815 C GLU A 51 1.500 9.112 -2.293 1.00 11.49 C ATOM 816 O GLU A 51 2.679 8.796 -2.528 1.00 9.88 O ATOM 817 CB GLU A 51 1.544 11.014 -0.796 1.00 16.56 C ATOM 818 CG GLU A 51 0.928 11.638 0.450 1.00 26.06 C ATOM 819 CD GLU A 51 1.033 13.182 0.445 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.141 13.766 0.258 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.082 13.801 0.411 1.00 33.44 O ATOM 0 H GLU A 51 2.392 8.731 0.306 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.059 9.404 -0.993 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.631 11.018 -0.715 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.288 11.607 -1.674 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.120 11.347 0.519 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.427 11.245 1.336 1.00 26.06 H new ATOM 828 N ASP A 52 0.488 9.031 -3.163 1.00 12.71 N ATOM 829 CA ASP A 52 0.547 8.260 -4.410 1.00 16.56 C ATOM 830 C ASP A 52 1.843 8.379 -5.241 1.00 15.83 C ATOM 831 O ASP A 52 2.453 7.368 -5.640 1.00 17.21 O ATOM 832 CB ASP A 52 -0.663 8.623 -5.221 1.00 21.05 C ATOM 833 CG ASP A 52 -1.865 8.344 -4.334 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.190 7.158 -4.149 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.494 9.312 -3.817 1.00 28.37 O ATOM 0 H ASP A 52 -0.405 9.504 -3.020 1.00 12.71 H new ATOM 0 HA ASP A 52 0.556 7.208 -4.125 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.633 9.671 -5.518 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.709 8.034 -6.137 1.00 21.05 H new ATOM 840 N GLY A 53 2.287 9.600 -5.467 1.00 15.00 N ATOM 841 CA GLY A 53 3.460 9.918 -6.293 1.00 11.77 C ATOM 842 C GLY A 53 4.836 9.701 -5.664 1.00 11.10 C ATOM 843 O GLY A 53 5.835 9.805 -6.360 1.00 11.25 O ATOM 0 H GLY A 53 1.837 10.428 -5.076 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.406 9.319 -7.202 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.387 10.963 -6.595 1.00 11.77 H new ATOM 847 N ARG A 54 4.908 9.382 -4.355 1.00 8.53 N ATOM 848 CA ARG A 54 6.140 9.027 -3.660 1.00 9.05 C ATOM 849 C ARG A 54 6.467 7.522 -3.761 1.00 8.96 C ATOM 850 O ARG A 54 5.600 6.729 -4.149 1.00 11.60 O ATOM 851 CB ARG A 54 5.991 9.451 -2.198 1.00 7.97 C ATOM 852 CG ARG A 54 5.882 10.963 -1.986 1.00 9.62 C ATOM 853 CD ARG A 54 7.235 11.674 -2.215 1.00 12.20 C ATOM 854 NE ARG A 54 6.881 13.155 -2.136 1.00 18.23 N ATOM 855 CZ ARG A 54 7.718 14.044 -2.736 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.884 13.736 -3.308 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.421 15.329 -2.841 1.00 23.38 N ATOM 0 H ARG A 54 4.088 9.367 -3.748 1.00 8.53 H new ATOM 0 HA ARG A 54 6.974 9.546 -4.133 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.104 8.973 -1.782 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.847 9.078 -1.635 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.136 11.373 -2.667 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.533 11.164 -0.973 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.967 11.396 -1.457 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.665 11.416 -3.183 1.00 12.20 H new ATOM 0 HE ARG A 54 6.042 13.470 -1.648 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.208 12.769 -3.317 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.451 14.468 -3.737 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.540 15.681 -2.466 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.073 15.967 -3.297 1.00 23.38 H new ATOM 871 N THR A 55 7.727 7.156 -3.455 1.00 9.05 N ATOM 872 CA THR A 55 8.190 5.795 -3.755 1.00 9.03 C ATOM 873 C THR A 55 8.149 4.918 -2.500 1.00 8.15 C ATOM 874 O THR A 55 7.846 5.410 -1.411 1.00 5.91 O ATOM 875 CB THR A 55 9.509 5.784 -4.438 1.00 11.15 C ATOM 876 OG1 THR A 55 10.471 6.283 -3.531 1.00 11.95 O ATOM 877 CG2 THR A 55 9.594 6.692 -5.689 1.00 11.71 C ATOM 0 H THR A 55 8.419 7.763 -3.015 1.00 9.05 H new ATOM 0 HA THR A 55 7.496 5.355 -4.471 1.00 9.03 H new ATOM 0 HB THR A 55 9.675 4.755 -4.757 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.428 7.262 -3.514 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.591 6.621 -6.123 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.855 6.370 -6.423 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.395 7.725 -5.403 1.00 11.71 H new ATOM 885 N LEU A 56 8.565 3.663 -2.569 1.00 6.91 N ATOM 886 CA LEU A 56 8.847 2.805 -1.390 1.00 8.29 C ATOM 887 C LEU A 56 10.018 3.223 -0.493 1.00 8.05 C ATOM 888 O LEU A 56 9.854 3.303 0.743 1.00 10.17 O ATOM 889 CB LEU A 56 8.973 1.300 -1.788 1.00 6.60 C ATOM 890 CG LEU A 56 7.705 0.589 -2.207 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.038 -0.847 -2.507 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.673 0.693 -1.108 1.00 8.64 C ATOM 0 H LEU A 56 8.725 3.187 -3.457 1.00 6.91 H new ATOM 0 HA LEU A 56 7.966 2.957 -0.766 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.689 1.225 -2.607 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.399 0.761 -0.942 1.00 6.60 H new ATOM 0 HG LEU A 56 7.287 1.051 -3.101 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.134 -1.374 -2.811 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.771 -0.890 -3.312 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.451 -1.319 -1.615 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.762 0.179 -1.415 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.061 0.232 -0.200 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.451 1.743 -0.916 1.00 8.64 H new ATOM 904 N SER A 57 11.182 3.530 -1.089 1.00 8.92 N ATOM 905 CA SER A 57 12.297 4.117 -0.343 1.00 9.00 C ATOM 906 C SER A 57 12.092 5.440 0.275 1.00 9.44 C ATOM 907 O SER A 57 12.837 5.765 1.240 1.00 10.91 O ATOM 908 CB SER A 57 13.567 4.184 -1.175 1.00 10.32 C ATOM 909 OG SER A 57 13.450 5.076 -2.291 1.00 13.59 O ATOM 0 H SER A 57 11.371 3.381 -2.080 1.00 8.92 H new ATOM 0 HA SER A 57 12.381 3.414 0.486 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.394 4.506 -0.543 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.813 3.186 -1.537 1.00 10.32 H new ATOM 0 HG SER A 57 14.292 5.085 -2.792 1.00 13.59 H new ATOM 915 N ASP A 58 11.083 6.288 -0.159 1.00 9.11 N ATOM 916 CA ASP A 58 10.761 7.576 0.534 1.00 7.91 C ATOM 917 C ASP A 58 10.174 7.390 1.962 1.00 9.12 C ATOM 918 O ASP A 58 10.300 8.276 2.849 1.00 8.61 O ATOM 919 CB ASP A 58 9.780 8.434 -0.337 1.00 8.41 C ATOM 920 CG ASP A 58 10.508 8.819 -1.530 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.690 9.296 -1.359 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.028 8.627 -2.631 1.00 10.05 O ATOM 0 H ASP A 58 10.497 6.096 -0.971 1.00 9.11 H new ATOM 0 HA ASP A 58 11.711 8.097 0.655 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.890 7.860 -0.595 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.444 9.314 0.212 1.00 8.41 H new ATOM 927 N TYR A 59 9.599 6.219 2.132 1.00 7.97 N ATOM 928 CA TYR A 59 8.972 5.850 3.447 1.00 8.45 C ATOM 929 C TYR A 59 9.798 4.777 4.143 1.00 10.98 C ATOM 930 O TYR A 59 9.307 4.225 5.134 1.00 12.95 O ATOM 931 CB TYR A 59 7.562 5.226 3.227 1.00 7.94 C ATOM 932 CG TYR A 59 6.649 6.320 2.737 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.145 7.350 3.550 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.319 6.253 1.394 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.221 8.295 2.979 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.565 7.274 0.802 1.00 6.52 C ATOM 937 CZ TYR A 59 4.941 8.229 1.590 1.00 6.76 C ATOM 938 OH TYR A 59 4.107 9.145 0.894 1.00 7.63 O ATOM 0 H TYR A 59 9.537 5.499 1.412 1.00 7.97 H new ATOM 0 HA TYR A 59 8.914 6.763 4.040 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.612 4.415 2.500 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.183 4.799 4.156 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.445 7.431 4.584 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.644 5.411 0.801 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.748 9.043 3.599 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.469 7.318 -0.273 1.00 6.52 H new ATOM 0 HH TYR A 59 4.647 9.892 0.562 1.00 7.63 H new ATOM 948 N ASN A 60 10.997 4.465 3.681 1.00 12.38 N ATOM 949 CA ASN A 60 11.870 3.420 4.209 1.00 13.94 C ATOM 950 C ASN A 60 11.384 1.973 4.263 1.00 14.16 C ATOM 951 O ASN A 60 11.543 1.251 5.283 1.00 14.26 O ATOM 952 CB ASN A 60 12.419 3.848 5.590 1.00 19.23 C ATOM 953 CG ASN A 60 13.255 5.132 5.422 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.732 6.193 5.663 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.473 5.039 4.786 1.00 24.09 N ATOM 0 H ASN A 60 11.412 4.955 2.889 1.00 12.38 H new ATOM 0 HA ASN A 60 12.636 3.359 3.436 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.597 4.022 6.284 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.032 3.053 6.014 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.966 5.886 4.501 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.883 4.124 4.600 1.00 24.09 H new ATOM 962 N ILE A 61 10.712 1.575 3.180 1.00 11.08 N ATOM 963 CA ILE A 61 10.148 0.214 3.019 1.00 11.78 C ATOM 964 C ILE A 61 11.257 -0.666 2.473 1.00 13.74 C ATOM 965 O ILE A 61 11.722 -0.550 1.344 1.00 14.60 O ATOM 966 CB ILE A 61 8.741 0.300 2.282 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.763 1.093 3.179 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.223 -1.062 1.955 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.520 1.637 2.471 1.00 11.42 C ATOM 0 H ILE A 61 10.538 2.184 2.381 1.00 11.08 H new ATOM 0 HA ILE A 61 9.856 -0.292 3.939 1.00 11.78 H new ATOM 0 HB ILE A 61 8.850 0.822 1.332 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.442 0.448 3.997 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.302 1.929 3.625 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.260 -0.974 1.452 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.929 -1.572 1.300 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.101 -1.635 2.874 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.900 2.177 3.187 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.823 2.313 1.672 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.950 0.809 2.049 1.00 11.42 H new ATOM 981 N GLN A 62 11.618 -1.669 3.305 1.00 13.97 N ATOM 982 CA GLN A 62 12.722 -2.608 2.989 1.00 15.52 C ATOM 983 C GLN A 62 12.067 -3.948 2.498 1.00 13.94 C ATOM 984 O GLN A 62 10.911 -4.024 2.198 1.00 12.15 O ATOM 985 CB GLN A 62 13.750 -2.783 4.131 1.00 19.53 C ATOM 986 CG GLN A 62 14.173 -1.375 4.667 1.00 26.38 C ATOM 987 CD GLN A 62 15.274 -1.507 5.757 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.011 -1.904 6.879 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.487 -1.133 5.449 1.00 32.71 N ATOM 0 H GLN A 62 11.162 -1.850 4.199 1.00 13.97 H new ATOM 0 HA GLN A 62 13.341 -2.193 2.193 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.318 -3.377 4.937 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.624 -3.325 3.769 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.542 -0.763 3.844 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.305 -0.863 5.081 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.695 -0.803 4.507 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.226 -1.171 6.151 1.00 32.71 H new ATOM 998 N LYS A 63 12.906 -5.037 2.392 1.00 11.73 N ATOM 999 CA LYS A 63 12.371 -6.341 1.949 1.00 11.97 C ATOM 1000 C LYS A 63 11.581 -7.060 3.069 1.00 10.41 C ATOM 1001 O LYS A 63 11.934 -7.020 4.236 1.00 9.59 O ATOM 1002 CB LYS A 63 13.557 -7.284 1.460 1.00 13.73 C ATOM 1003 CG LYS A 63 14.711 -7.443 2.496 1.00 16.98 C ATOM 1004 CD LYS A 63 15.570 -8.697 2.346 1.00 20.19 C ATOM 1005 CE LYS A 63 14.909 -10.050 2.629 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.732 -10.278 4.098 1.00 25.97 N ATOM 0 H LYS A 63 13.904 -5.025 2.600 1.00 11.73 H new ATOM 0 HA LYS A 63 11.685 -6.141 1.126 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.152 -8.269 1.229 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.968 -6.883 0.533 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.360 -6.570 2.426 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.279 -7.439 3.497 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.957 -8.719 1.327 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.428 -8.597 3.010 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.939 -10.093 2.134 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.518 -10.849 2.207 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.279 -11.114 4.388 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.069 -9.445 4.622 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.725 -10.434 4.306 1.00 25.97 H new ATOM 1020 N GLU A 64 10.387 -7.641 2.728 1.00 10.04 N ATOM 1021 CA GLU A 64 9.469 -8.290 3.694 1.00 10.94 C ATOM 1022 C GLU A 64 8.775 -7.372 4.601 1.00 9.74 C ATOM 1023 O GLU A 64 8.230 -7.821 5.631 1.00 9.42 O ATOM 1024 CB GLU A 64 10.115 -9.394 4.502 1.00 18.31 C ATOM 1025 CG GLU A 64 10.871 -10.433 3.624 1.00 24.16 C ATOM 1026 CD GLU A 64 11.537 -11.519 4.473 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.457 -11.199 5.258 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.125 -12.695 4.308 1.00 31.72 O ATOM 0 H GLU A 64 10.043 -7.667 1.768 1.00 10.04 H new ATOM 0 HA GLU A 64 8.718 -8.729 3.037 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.813 -8.954 5.214 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.348 -9.907 5.082 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.173 -10.895 2.926 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.628 -9.923 3.028 1.00 24.16 H new ATOM 1035 N SER A 65 8.760 -6.090 4.368 1.00 6.85 N ATOM 1036 CA SER A 65 8.174 -5.001 5.126 1.00 6.90 C ATOM 1037 C SER A 65 6.673 -5.164 5.338 1.00 4.72 C ATOM 1038 O SER A 65 5.948 -5.697 4.486 1.00 3.91 O ATOM 1039 CB SER A 65 8.669 -3.645 4.586 1.00 7.28 C ATOM 1040 OG SER A 65 8.393 -2.516 5.411 1.00 10.56 O ATOM 0 H SER A 65 9.218 -5.729 3.531 1.00 6.85 H new ATOM 0 HA SER A 65 8.537 -5.032 6.153 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.747 -3.706 4.434 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.218 -3.477 3.608 1.00 7.28 H new ATOM 0 HG SER A 65 7.431 -2.328 5.397 1.00 10.56 H new ATOM 1046 N THR A 66 6.161 -4.749 6.489 1.00 4.48 N ATOM 1047 CA THR A 66 4.779 -4.918 6.953 1.00 3.80 C ATOM 1048 C THR A 66 4.012 -3.623 6.692 1.00 4.60 C ATOM 1049 O THR A 66 4.050 -2.657 7.402 1.00 5.33 O ATOM 1050 CB THR A 66 4.611 -5.219 8.463 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.370 -6.319 8.930 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.113 -5.505 8.897 1.00 3.40 C ATOM 0 H THR A 66 6.733 -4.252 7.172 1.00 4.48 H new ATOM 0 HA THR A 66 4.406 -5.783 6.404 1.00 3.80 H new ATOM 0 HB THR A 66 4.974 -4.295 8.913 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.211 -6.442 9.889 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.077 -5.707 9.967 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.496 -4.635 8.671 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.735 -6.370 8.352 1.00 3.40 H new ATOM 1060 N LEU A 67 3.264 -3.647 5.622 1.00 4.17 N ATOM 1061 CA LEU A 67 2.387 -2.527 5.172 1.00 3.85 C ATOM 1062 C LEU A 67 0.931 -2.744 5.755 1.00 3.80 C ATOM 1063 O LEU A 67 0.532 -3.859 5.936 1.00 5.54 O ATOM 1064 CB LEU A 67 2.400 -2.518 3.610 1.00 7.18 C ATOM 1065 CG LEU A 67 3.498 -1.621 3.022 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.958 -2.233 3.145 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.239 -1.032 1.636 1.00 11.66 C ATOM 0 H LEU A 67 3.226 -4.456 5.001 1.00 4.17 H new ATOM 0 HA LEU A 67 2.741 -1.562 5.533 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.539 -3.537 3.248 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.430 -2.180 3.246 1.00 7.18 H new ATOM 0 HG LEU A 67 3.447 -0.756 3.683 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.680 -1.543 2.708 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.198 -2.392 4.196 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.999 -3.185 2.615 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.089 -0.419 1.336 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.103 -1.840 0.917 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.340 -0.416 1.665 1.00 11.66 H new ATOM 1079 N HIS A 68 0.153 -1.698 5.960 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.156 -1.836 6.554 1.00 4.17 C ATOM 1081 C HIS A 68 -2.106 -1.118 5.565 1.00 5.32 C ATOM 1082 O HIS A 68 -1.712 -0.142 4.915 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.249 -1.266 8.023 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.827 -2.206 9.007 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.499 -2.344 9.383 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.501 -3.159 9.629 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.574 -3.438 10.172 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.609 -3.942 10.332 1.00 16.30 N ATOM 0 H HIS A 68 0.410 -0.740 5.721 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.422 -2.884 6.690 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.636 -0.368 8.099 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.277 -0.969 8.228 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.571 -3.301 9.593 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.482 -3.833 10.604 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.840 -4.771 10.880 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.300 -1.637 5.372 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.199 -1.205 4.361 1.00 3.97 C ATOM 1098 C LEU A 69 -5.489 -1.058 5.120 1.00 5.07 C ATOM 1099 O LEU A 69 -6.036 -1.970 5.738 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.260 -2.320 3.273 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.399 -2.249 2.243 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.387 -0.981 1.349 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.525 -3.560 1.524 1.00 9.96 C ATOM 0 H LEU A 69 -3.670 -2.397 5.943 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.935 -0.283 3.842 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.315 -2.311 2.730 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.326 -3.282 3.781 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.334 -2.105 2.785 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.226 -1.018 0.654 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.474 -0.093 1.976 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.453 -0.940 0.789 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.334 -3.500 0.797 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.591 -3.784 1.009 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.742 -4.350 2.243 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.966 0.138 5.019 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.169 0.689 5.643 1.00 6.26 C ATOM 1117 C VAL A 70 -8.054 1.078 4.410 1.00 9.22 C ATOM 1118 O VAL A 70 -7.460 1.303 3.340 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.944 1.947 6.523 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.238 2.555 7.019 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.955 1.612 7.671 1.00 8.54 C ATOM 0 H VAL A 70 -5.493 0.838 4.447 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.598 -0.038 6.332 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.494 2.722 5.902 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.018 3.431 7.629 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.851 2.850 6.168 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.778 1.822 7.618 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.799 2.498 8.287 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.368 0.811 8.285 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.003 1.292 7.249 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.398 1.142 4.609 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.268 1.472 3.511 1.00 16.06 C ATOM 1133 C LEU A 71 -11.220 2.718 3.809 1.00 18.09 C ATOM 1134 O LEU A 71 -11.454 3.126 4.931 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.106 0.210 3.149 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.355 -1.023 2.651 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.388 -2.122 2.496 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.552 -0.811 1.326 1.00 19.57 C ATOM 0 H LEU A 71 -9.865 0.971 5.499 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.646 1.776 2.669 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.676 -0.079 4.032 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.827 0.495 2.383 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.585 -1.278 3.379 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.902 -3.031 2.140 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.860 -2.316 3.459 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.146 -1.810 1.777 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.052 -1.740 1.051 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.235 -0.517 0.529 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.808 -0.028 1.473 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.704 3.307 2.665 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.494 4.496 2.708 1.00 25.83 C ATOM 1152 C ARG A 72 -13.490 4.470 1.603 1.00 27.74 C ATOM 1153 O ARG A 72 -13.380 3.699 0.615 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.777 5.845 2.563 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.881 6.078 1.328 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.241 7.463 1.311 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.212 8.354 0.633 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.900 8.980 -0.524 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.843 8.654 -1.282 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.705 9.856 -1.150 1.00 35.02 N ATOM 0 H ARG A 72 -11.538 2.946 1.726 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.903 4.462 3.718 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -12.537 6.626 2.572 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.161 5.989 3.451 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.097 5.321 1.306 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.476 5.947 0.424 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.035 7.810 2.324 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.290 7.447 0.779 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.133 8.498 1.047 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.223 7.896 -0.994 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.659 9.164 -2.146 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.616 10.085 -0.753 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.404 10.292 -2.022 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.565 5.303 1.750 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.641 5.453 0.769 1.00 30.76 C ATOM 1176 C LEU A 73 -15.209 6.397 -0.398 1.00 32.18 C ATOM 1177 O LEU A 73 -14.596 7.472 -0.180 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.889 5.954 1.474 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.530 5.057 2.557 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.795 5.687 3.176 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.928 3.603 2.074 1.00 29.11 C ATOM 0 H LEU A 73 -14.692 5.891 2.574 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.862 4.485 0.318 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.648 6.912 1.936 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.645 6.148 0.713 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.731 4.971 3.293 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -19.204 5.015 3.930 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.538 6.639 3.640 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.538 5.852 2.396 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.369 3.052 2.904 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.651 3.675 1.261 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.038 3.080 1.723 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.498 5.945 -1.618 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.948 6.597 -2.806 1.00 35.33 C ATOM 1195 C ARG A 74 -15.443 8.011 -3.024 1.00 36.22 C ATOM 1196 O ARG A 74 -14.741 8.950 -3.481 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.334 5.762 -3.956 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.347 5.905 -5.136 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.359 4.626 -6.069 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.490 5.022 -7.246 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.340 4.262 -8.323 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.902 3.043 -8.433 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.554 4.776 -9.303 1.00 41.93 N ATOM 0 H ARG A 74 -16.099 5.144 -1.809 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.869 6.685 -2.680 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.379 4.718 -3.646 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.335 6.040 -4.286 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.607 6.786 -5.723 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.340 6.065 -4.751 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.959 3.753 -5.554 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.371 4.373 -6.387 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.998 5.914 -7.208 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.468 2.672 -7.670 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.761 2.491 -9.279 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.123 5.692 -9.183 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.395 4.246 -10.160 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.695 8.290 -2.630 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.350 9.596 -2.495 1.00 36.07 C ATOM 1219 C GLY A 75 -17.057 10.336 -1.272 1.00 36.16 C ATOM 1220 O GLY A 75 -17.522 11.454 -1.129 1.00 36.26 O ATOM 0 H GLY A 75 -17.332 7.535 -2.375 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.064 10.213 -3.347 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.428 9.448 -2.557 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.182 9.743 -0.353 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.728 10.511 0.766 1.00 36.19 C ATOM 1226 C GLY A 76 -14.195 10.540 0.813 1.00 36.20 C ATOM 1227 O GLY A 76 -13.552 9.926 1.685 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.613 11.269 0.020 1.00 0.00 O ATOM 0 H GLY A 76 -15.827 8.788 -0.407 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.115 11.528 0.697 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.118 10.084 1.690 1.00 36.19 H new TER 1232 GLY A 76