USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 506 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 52 TYR OH : rot 112:sc= 0.822 USER MOD Set 1.2: A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 37 MET CE :methyl -118:sc= -0.0439 (180deg=-2.14!) USER MOD Set 2.2: A 41 HIS : no HE2:sc= -7.75! C(o=-7.8!,f=-12!) USER MOD Set 3.1: A 7 SER OG : rot -86:sc= 0.699 USER MOD Set 3.2: A 36 ASN : amide:sc= 0.577 K(o=1.3,f=-0.58) USER MOD Set 4.1: A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 4 SER OG : rot 89:sc= 0.00453 USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0775 F(o=-0.67,f=-0.077) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.613 X(o=-0.61,f=-0.41) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.045 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 98:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.0553 F(o=-1.2,f=-0.055) USER MOD Single : A 55 GLN : amide:sc= -3.73 K(o=-3.7,f=-13!) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.3 F(o=-3.2!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.824 -14.056 -7.660 1.00 2.04 N ATOM 2 CA MET A 1 -9.700 -13.095 -7.458 1.00 1.85 C ATOM 3 C MET A 1 -9.571 -12.735 -5.973 1.00 1.66 C ATOM 4 O MET A 1 -10.538 -12.765 -5.234 1.00 1.84 O ATOM 5 CB MET A 1 -10.081 -11.863 -8.279 1.00 2.48 C ATOM 6 CG MET A 1 -8.815 -11.106 -8.673 1.00 3.04 C ATOM 7 SD MET A 1 -9.267 -9.500 -9.365 1.00 3.58 S ATOM 8 CE MET A 1 -7.694 -8.676 -9.036 1.00 3.86 C ATOM 0 H1 MET A 1 -10.901 -14.292 -8.670 1.00 2.04 H new ATOM 0 H2 MET A 1 -10.642 -14.923 -7.115 1.00 2.04 H new ATOM 0 H3 MET A 1 -11.713 -13.624 -7.337 1.00 2.04 H new ATOM 0 HA MET A 1 -8.741 -13.510 -7.767 1.00 1.85 H new ATOM 0 HB2 MET A 1 -10.631 -12.162 -9.171 1.00 2.48 H new ATOM 0 HB3 MET A 1 -10.740 -11.216 -7.700 1.00 2.48 H new ATOM 0 HG2 MET A 1 -8.173 -10.972 -7.803 1.00 3.04 H new ATOM 0 HG3 MET A 1 -8.246 -11.682 -9.403 1.00 3.04 H new ATOM 0 HE1 MET A 1 -7.742 -7.646 -9.388 1.00 3.86 H new ATOM 0 HE2 MET A 1 -7.496 -8.684 -7.964 1.00 3.86 H new ATOM 0 HE3 MET A 1 -6.893 -9.200 -9.557 1.00 3.86 H new ATOM 17 N ASP A 2 -8.384 -12.397 -5.529 1.00 1.58 N ATOM 18 CA ASP A 2 -8.198 -12.039 -4.088 1.00 1.56 C ATOM 19 C ASP A 2 -7.510 -10.675 -3.948 1.00 1.27 C ATOM 20 O ASP A 2 -6.927 -10.161 -4.885 1.00 1.16 O ATOM 21 CB ASP A 2 -7.323 -13.156 -3.498 1.00 2.03 C ATOM 22 CG ASP A 2 -5.892 -13.064 -4.044 1.00 2.22 C ATOM 23 OD1 ASP A 2 -5.659 -13.569 -5.130 1.00 2.41 O ATOM 24 OD2 ASP A 2 -5.054 -12.495 -3.363 1.00 2.32 O ATOM 0 H ASP A 2 -7.540 -12.354 -6.100 1.00 1.58 H new ATOM 0 HA ASP A 2 -9.152 -11.957 -3.567 1.00 1.56 H new ATOM 0 HB2 ASP A 2 -7.309 -13.079 -2.411 1.00 2.03 H new ATOM 0 HB3 ASP A 2 -7.750 -14.128 -3.743 1.00 2.03 H new ATOM 29 N HIS A 3 -7.582 -10.092 -2.771 1.00 1.25 N ATOM 30 CA HIS A 3 -6.946 -8.757 -2.527 1.00 1.12 C ATOM 31 C HIS A 3 -7.447 -7.717 -3.540 1.00 0.85 C ATOM 32 O HIS A 3 -6.684 -6.927 -4.064 1.00 0.98 O ATOM 33 CB HIS A 3 -5.437 -8.991 -2.674 1.00 1.42 C ATOM 34 CG HIS A 3 -4.748 -8.574 -1.403 1.00 1.83 C ATOM 35 ND1 HIS A 3 -4.855 -9.306 -0.232 1.00 2.43 N ATOM 36 CD2 HIS A 3 -3.946 -7.501 -1.104 1.00 2.11 C ATOM 37 CE1 HIS A 3 -4.136 -8.671 0.710 1.00 2.82 C ATOM 38 NE2 HIS A 3 -3.560 -7.564 0.232 1.00 2.67 N ATOM 0 H HIS A 3 -8.060 -10.490 -1.962 1.00 1.25 H new ATOM 0 HA HIS A 3 -7.196 -8.364 -1.542 1.00 1.12 H new ATOM 0 HB2 HIS A 3 -5.238 -10.042 -2.882 1.00 1.42 H new ATOM 0 HB3 HIS A 3 -5.048 -8.420 -3.517 1.00 1.42 H new ATOM 0 HD2 HIS A 3 -3.658 -6.726 -1.799 1.00 2.11 H new ATOM 0 HE1 HIS A 3 -4.036 -9.014 1.729 1.00 2.82 H new ATOM 0 HE2 HIS A 3 -2.966 -6.907 0.737 1.00 2.67 H new ATOM 46 N SER A 4 -8.730 -7.707 -3.809 1.00 0.72 N ATOM 47 CA SER A 4 -9.285 -6.714 -4.778 1.00 0.72 C ATOM 48 C SER A 4 -9.638 -5.414 -4.047 1.00 0.76 C ATOM 49 O SER A 4 -9.222 -4.342 -4.444 1.00 0.92 O ATOM 50 CB SER A 4 -10.540 -7.372 -5.359 1.00 0.86 C ATOM 51 OG SER A 4 -10.351 -7.592 -6.751 1.00 1.38 O ATOM 0 H SER A 4 -9.415 -8.343 -3.400 1.00 0.72 H new ATOM 0 HA SER A 4 -8.573 -6.456 -5.561 1.00 0.72 H new ATOM 0 HB2 SER A 4 -10.737 -8.317 -4.853 1.00 0.86 H new ATOM 0 HB3 SER A 4 -11.409 -6.735 -5.194 1.00 0.86 H new ATOM 0 HG SER A 4 -9.932 -8.467 -6.890 1.00 1.38 H new ATOM 57 N LEU A 5 -10.391 -5.503 -2.977 1.00 0.75 N ATOM 58 CA LEU A 5 -10.763 -4.272 -2.209 1.00 0.83 C ATOM 59 C LEU A 5 -9.592 -3.820 -1.325 1.00 0.83 C ATOM 60 O LEU A 5 -9.412 -2.642 -1.078 1.00 0.89 O ATOM 61 CB LEU A 5 -11.959 -4.684 -1.340 1.00 0.99 C ATOM 62 CG LEU A 5 -13.277 -4.321 -2.039 1.00 1.12 C ATOM 63 CD1 LEU A 5 -13.347 -2.807 -2.262 1.00 1.23 C ATOM 64 CD2 LEU A 5 -13.362 -5.044 -3.388 1.00 1.16 C ATOM 0 H LEU A 5 -10.764 -6.375 -2.602 1.00 0.75 H new ATOM 0 HA LEU A 5 -11.006 -3.438 -2.868 1.00 0.83 H new ATOM 0 HB2 LEU A 5 -11.925 -5.756 -1.148 1.00 0.99 H new ATOM 0 HB3 LEU A 5 -11.903 -4.185 -0.373 1.00 0.99 H new ATOM 0 HG LEU A 5 -14.112 -4.630 -1.410 1.00 1.12 H new ATOM 0 HD11 LEU A 5 -14.284 -2.555 -2.758 1.00 1.23 H new ATOM 0 HD12 LEU A 5 -13.296 -2.295 -1.301 1.00 1.23 H new ATOM 0 HD13 LEU A 5 -12.510 -2.492 -2.886 1.00 1.23 H new ATOM 0 HD21 LEU A 5 -14.299 -4.784 -3.882 1.00 1.16 H new ATOM 0 HD22 LEU A 5 -12.524 -4.741 -4.016 1.00 1.16 H new ATOM 0 HD23 LEU A 5 -13.324 -6.121 -3.226 1.00 1.16 H new ATOM 76 N ASN A 6 -8.799 -4.751 -0.845 1.00 0.85 N ATOM 77 CA ASN A 6 -7.637 -4.392 0.029 1.00 0.92 C ATOM 78 C ASN A 6 -6.632 -3.515 -0.731 1.00 0.82 C ATOM 79 O ASN A 6 -6.175 -2.507 -0.226 1.00 0.84 O ATOM 80 CB ASN A 6 -6.992 -5.729 0.412 1.00 1.01 C ATOM 81 CG ASN A 6 -7.026 -5.902 1.932 1.00 1.80 C ATOM 82 OD1 ASN A 6 -7.998 -6.387 2.481 1.00 2.32 O ATOM 83 ND2 ASN A 6 -5.998 -5.522 2.642 1.00 2.34 N ATOM 0 H ASN A 6 -8.909 -5.749 -1.023 1.00 0.85 H new ATOM 0 HA ASN A 6 -7.953 -3.822 0.903 1.00 0.92 H new ATOM 0 HB2 ASN A 6 -7.523 -6.551 -0.069 1.00 1.01 H new ATOM 0 HB3 ASN A 6 -5.962 -5.762 0.056 1.00 1.01 H new ATOM 0 HD21 ASN A 6 -6.010 -5.632 3.656 1.00 2.34 H new ATOM 0 HD22 ASN A 6 -5.183 -5.115 2.183 1.00 2.34 H new ATOM 90 N SER A 7 -6.285 -3.893 -1.940 1.00 0.79 N ATOM 91 CA SER A 7 -5.308 -3.080 -2.732 1.00 0.77 C ATOM 92 C SER A 7 -5.919 -1.724 -3.117 1.00 0.66 C ATOM 93 O SER A 7 -5.240 -0.715 -3.125 1.00 0.65 O ATOM 94 CB SER A 7 -5.011 -3.910 -3.982 1.00 0.90 C ATOM 95 OG SER A 7 -3.634 -3.784 -4.313 1.00 1.07 O ATOM 0 H SER A 7 -6.636 -4.727 -2.411 1.00 0.79 H new ATOM 0 HA SER A 7 -4.404 -2.866 -2.163 1.00 0.77 H new ATOM 0 HB2 SER A 7 -5.260 -4.956 -3.806 1.00 0.90 H new ATOM 0 HB3 SER A 7 -5.629 -3.571 -4.813 1.00 0.90 H new ATOM 0 HG SER A 7 -3.502 -2.987 -4.867 1.00 1.07 H new ATOM 101 N LEU A 8 -7.194 -1.694 -3.432 1.00 0.65 N ATOM 102 CA LEU A 8 -7.848 -0.402 -3.813 1.00 0.62 C ATOM 103 C LEU A 8 -7.905 0.546 -2.607 1.00 0.58 C ATOM 104 O LEU A 8 -7.509 1.693 -2.696 1.00 0.59 O ATOM 105 CB LEU A 8 -9.262 -0.778 -4.270 1.00 0.74 C ATOM 106 CG LEU A 8 -9.341 -0.714 -5.799 1.00 0.81 C ATOM 107 CD1 LEU A 8 -9.769 -2.078 -6.348 1.00 0.96 C ATOM 108 CD2 LEU A 8 -10.364 0.351 -6.213 1.00 1.27 C ATOM 0 H LEU A 8 -7.808 -2.508 -3.441 1.00 0.65 H new ATOM 0 HA LEU A 8 -7.296 0.116 -4.597 1.00 0.62 H new ATOM 0 HB2 LEU A 8 -9.512 -1.781 -3.924 1.00 0.74 H new ATOM 0 HB3 LEU A 8 -9.991 -0.098 -3.829 1.00 0.74 H new ATOM 0 HG LEU A 8 -8.363 -0.454 -6.203 1.00 0.81 H new ATOM 0 HD11 LEU A 8 -9.825 -2.031 -7.436 1.00 0.96 H new ATOM 0 HD12 LEU A 8 -9.040 -2.833 -6.054 1.00 0.96 H new ATOM 0 HD13 LEU A 8 -10.747 -2.342 -5.945 1.00 0.96 H new ATOM 0 HD21 LEU A 8 -10.421 0.397 -7.301 1.00 1.27 H new ATOM 0 HD22 LEU A 8 -11.343 0.092 -5.809 1.00 1.27 H new ATOM 0 HD23 LEU A 8 -10.056 1.322 -5.824 1.00 1.27 H new ATOM 120 N ASN A 9 -8.389 0.073 -1.480 1.00 0.60 N ATOM 121 CA ASN A 9 -8.468 0.946 -0.262 1.00 0.60 C ATOM 122 C ASN A 9 -7.072 1.442 0.128 1.00 0.54 C ATOM 123 O ASN A 9 -6.888 2.602 0.449 1.00 0.53 O ATOM 124 CB ASN A 9 -9.044 0.057 0.846 1.00 0.70 C ATOM 125 CG ASN A 9 -10.407 0.599 1.283 1.00 1.22 C ATOM 126 OD1 ASN A 9 -10.500 1.694 1.804 1.00 1.82 O ATOM 127 ND2 ASN A 9 -11.477 -0.126 1.095 1.00 1.80 N ATOM 0 H ASN A 9 -8.732 -0.879 -1.351 1.00 0.60 H new ATOM 0 HA ASN A 9 -9.086 1.827 -0.436 1.00 0.60 H new ATOM 0 HB2 ASN A 9 -9.147 -0.967 0.488 1.00 0.70 H new ATOM 0 HB3 ASN A 9 -8.362 0.031 1.696 1.00 0.70 H new ATOM 0 HD21 ASN A 9 -12.389 0.226 1.385 1.00 1.80 H new ATOM 0 HD22 ASN A 9 -11.400 -1.045 0.658 1.00 1.80 H new ATOM 134 N ASN A 10 -6.090 0.573 0.100 1.00 0.56 N ATOM 135 CA ASN A 10 -4.703 0.994 0.464 1.00 0.55 C ATOM 136 C ASN A 10 -4.190 2.044 -0.529 1.00 0.48 C ATOM 137 O ASN A 10 -3.625 3.045 -0.141 1.00 0.51 O ATOM 138 CB ASN A 10 -3.855 -0.280 0.381 1.00 0.65 C ATOM 139 CG ASN A 10 -2.414 0.035 0.797 1.00 0.75 C ATOM 140 OD1 ASN A 10 -1.566 0.464 -0.099 1.00 0.89 O flip ATOM 141 ND2 ASN A 10 -2.057 -0.107 1.950 1.00 0.79 N flip ATOM 0 H ASN A 10 -6.190 -0.408 -0.159 1.00 0.56 H new ATOM 0 HA ASN A 10 -4.661 1.443 1.456 1.00 0.55 H new ATOM 0 HB2 ASN A 10 -4.272 -1.050 1.031 1.00 0.65 H new ATOM 0 HB3 ASN A 10 -3.873 -0.676 -0.634 1.00 0.65 H new ATOM 0 HD21 ASN A 10 -2.718 -0.442 2.651 1.00 0.79 H new ATOM 0 HD22 ASN A 10 -1.096 0.109 2.217 1.00 0.79 H new ATOM 148 N PHE A 11 -4.386 1.819 -1.808 1.00 0.48 N ATOM 149 CA PHE A 11 -3.906 2.800 -2.832 1.00 0.46 C ATOM 150 C PHE A 11 -4.524 4.188 -2.606 1.00 0.43 C ATOM 151 O PHE A 11 -3.881 5.193 -2.825 1.00 0.50 O ATOM 152 CB PHE A 11 -4.357 2.231 -4.183 1.00 0.49 C ATOM 153 CG PHE A 11 -3.515 2.826 -5.289 1.00 0.42 C ATOM 154 CD1 PHE A 11 -3.657 4.178 -5.630 1.00 0.55 C ATOM 155 CD2 PHE A 11 -2.592 2.028 -5.972 1.00 0.40 C ATOM 156 CE1 PHE A 11 -2.876 4.728 -6.652 1.00 0.60 C ATOM 157 CE2 PHE A 11 -1.812 2.580 -6.996 1.00 0.42 C ATOM 158 CZ PHE A 11 -1.954 3.928 -7.334 1.00 0.50 C ATOM 0 H PHE A 11 -4.858 0.998 -2.186 1.00 0.48 H new ATOM 0 HA PHE A 11 -2.825 2.930 -2.779 1.00 0.46 H new ATOM 0 HB2 PHE A 11 -4.261 1.145 -4.182 1.00 0.49 H new ATOM 0 HB3 PHE A 11 -5.410 2.457 -4.351 1.00 0.49 H new ATOM 0 HD1 PHE A 11 -4.370 4.795 -5.104 1.00 0.55 H new ATOM 0 HD2 PHE A 11 -2.481 0.986 -5.710 1.00 0.40 H new ATOM 0 HE1 PHE A 11 -2.985 5.770 -6.914 1.00 0.60 H new ATOM 0 HE2 PHE A 11 -1.100 1.963 -7.525 1.00 0.42 H new ATOM 0 HZ PHE A 11 -1.351 4.353 -8.123 1.00 0.50 H new ATOM 168 N ASP A 12 -5.764 4.254 -2.181 1.00 0.43 N ATOM 169 CA ASP A 12 -6.414 5.587 -1.956 1.00 0.46 C ATOM 170 C ASP A 12 -5.778 6.319 -0.764 1.00 0.41 C ATOM 171 O ASP A 12 -5.271 7.420 -0.903 1.00 0.41 O ATOM 172 CB ASP A 12 -7.887 5.275 -1.669 1.00 0.56 C ATOM 173 CG ASP A 12 -8.664 5.208 -2.986 1.00 0.69 C ATOM 174 OD1 ASP A 12 -9.036 6.257 -3.487 1.00 0.94 O ATOM 175 OD2 ASP A 12 -8.874 4.110 -3.473 1.00 0.91 O ATOM 0 H ASP A 12 -6.353 3.446 -1.981 1.00 0.43 H new ATOM 0 HA ASP A 12 -6.293 6.241 -2.819 1.00 0.46 H new ATOM 0 HB2 ASP A 12 -7.971 4.328 -1.137 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -8.313 6.043 -1.023 1.00 0.56 H new ATOM 180 N PHE A 13 -5.807 5.723 0.405 1.00 0.41 N ATOM 181 CA PHE A 13 -5.212 6.391 1.606 1.00 0.39 C ATOM 182 C PHE A 13 -3.696 6.569 1.430 1.00 0.32 C ATOM 183 O PHE A 13 -3.131 7.567 1.842 1.00 0.33 O ATOM 184 CB PHE A 13 -5.574 5.475 2.796 1.00 0.46 C ATOM 185 CG PHE A 13 -4.351 4.805 3.395 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.517 5.512 4.274 1.00 0.45 C ATOM 187 CD2 PHE A 13 -4.070 3.465 3.094 1.00 0.43 C ATOM 188 CE1 PHE A 13 -2.405 4.881 4.843 1.00 0.48 C ATOM 189 CE2 PHE A 13 -2.962 2.835 3.669 1.00 0.45 C ATOM 190 CZ PHE A 13 -2.129 3.543 4.542 1.00 0.46 C ATOM 0 H PHE A 13 -6.216 4.805 0.579 1.00 0.41 H new ATOM 0 HA PHE A 13 -5.599 7.397 1.765 1.00 0.39 H new ATOM 0 HB2 PHE A 13 -6.078 6.062 3.564 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.278 4.712 2.464 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.733 6.543 4.512 1.00 0.45 H new ATOM 0 HD2 PHE A 13 -4.710 2.919 2.417 1.00 0.43 H new ATOM 0 HE1 PHE A 13 -1.760 5.427 5.515 1.00 0.48 H new ATOM 0 HE2 PHE A 13 -2.749 1.801 3.439 1.00 0.45 H new ATOM 0 HZ PHE A 13 -1.272 3.056 4.984 1.00 0.46 H new ATOM 200 N LEU A 14 -3.031 5.624 0.811 1.00 0.29 N ATOM 201 CA LEU A 14 -1.562 5.778 0.612 1.00 0.24 C ATOM 202 C LEU A 14 -1.275 6.722 -0.557 1.00 0.21 C ATOM 203 O LEU A 14 -0.243 7.338 -0.596 1.00 0.22 O ATOM 204 CB LEU A 14 -1.010 4.379 0.316 1.00 0.26 C ATOM 205 CG LEU A 14 0.299 4.140 1.093 1.00 0.29 C ATOM 206 CD1 LEU A 14 1.061 5.453 1.311 1.00 0.34 C ATOM 207 CD2 LEU A 14 -0.038 3.522 2.449 1.00 0.44 C ATOM 0 H LEU A 14 -3.438 4.765 0.441 1.00 0.29 H new ATOM 0 HA LEU A 14 -1.092 6.207 1.497 1.00 0.24 H new ATOM 0 HB2 LEU A 14 -1.747 3.625 0.592 1.00 0.26 H new ATOM 0 HB3 LEU A 14 -0.830 4.271 -0.754 1.00 0.26 H new ATOM 0 HG LEU A 14 0.933 3.469 0.512 1.00 0.29 H new ATOM 0 HD11 LEU A 14 1.980 5.253 1.862 1.00 0.34 H new ATOM 0 HD12 LEU A 14 1.306 5.896 0.346 1.00 0.34 H new ATOM 0 HD13 LEU A 14 0.440 6.144 1.881 1.00 0.34 H new ATOM 0 HD21 LEU A 14 0.881 3.348 3.008 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -0.680 4.202 3.009 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -0.556 2.575 2.299 1.00 0.44 H new ATOM 219 N ALA A 15 -2.171 6.847 -1.509 1.00 0.24 N ATOM 220 CA ALA A 15 -1.905 7.773 -2.660 1.00 0.24 C ATOM 221 C ALA A 15 -1.477 9.148 -2.131 1.00 0.23 C ATOM 222 O ALA A 15 -0.450 9.681 -2.521 1.00 0.24 O ATOM 223 CB ALA A 15 -3.228 7.878 -3.425 1.00 0.31 C ATOM 0 H ALA A 15 -3.064 6.355 -1.540 1.00 0.24 H new ATOM 0 HA ALA A 15 -1.105 7.408 -3.303 1.00 0.24 H new ATOM 0 HB1 ALA A 15 -3.102 8.542 -4.280 1.00 0.31 H new ATOM 0 HB2 ALA A 15 -3.526 6.889 -3.774 1.00 0.31 H new ATOM 0 HB3 ALA A 15 -3.999 8.278 -2.766 1.00 0.31 H new ATOM 229 N ARG A 16 -2.245 9.716 -1.230 1.00 0.25 N ATOM 230 CA ARG A 16 -1.872 11.048 -0.660 1.00 0.26 C ATOM 231 C ARG A 16 -0.652 10.912 0.270 1.00 0.23 C ATOM 232 O ARG A 16 0.143 11.825 0.390 1.00 0.26 O ATOM 233 CB ARG A 16 -3.112 11.538 0.110 1.00 0.33 C ATOM 234 CG ARG A 16 -3.384 10.640 1.325 1.00 0.40 C ATOM 235 CD ARG A 16 -4.851 10.198 1.323 1.00 0.62 C ATOM 236 NE ARG A 16 -5.602 11.342 1.915 1.00 0.95 N ATOM 237 CZ ARG A 16 -6.002 11.288 3.159 1.00 1.46 C ATOM 238 NH1 ARG A 16 -7.149 10.736 3.452 1.00 1.90 N ATOM 239 NH2 ARG A 16 -5.254 11.787 4.108 1.00 1.91 N ATOM 0 H ARG A 16 -3.110 9.316 -0.867 1.00 0.25 H new ATOM 0 HA ARG A 16 -1.590 11.758 -1.437 1.00 0.26 H new ATOM 0 HB2 ARG A 16 -2.960 12.566 0.438 1.00 0.33 H new ATOM 0 HB3 ARG A 16 -3.980 11.539 -0.550 1.00 0.33 H new ATOM 0 HG2 ARG A 16 -2.731 9.767 1.298 1.00 0.40 H new ATOM 0 HG3 ARG A 16 -3.158 11.179 2.245 1.00 0.40 H new ATOM 0 HD2 ARG A 16 -5.196 9.981 0.312 1.00 0.62 H new ATOM 0 HD3 ARG A 16 -4.990 9.290 1.909 1.00 0.62 H new ATOM 0 HE ARG A 16 -5.804 12.167 1.350 1.00 0.95 H new ATOM 0 HH11 ARG A 16 -7.732 10.347 2.711 1.00 1.90 H new ATOM 0 HH12 ARG A 16 -7.462 10.694 4.422 1.00 1.90 H new ATOM 0 HH21 ARG A 16 -4.359 12.218 3.878 1.00 1.91 H new ATOM 0 HH22 ARG A 16 -5.566 11.745 5.078 1.00 1.91 H new ATOM 253 N SER A 17 -0.489 9.777 0.916 1.00 0.22 N ATOM 254 CA SER A 17 0.690 9.591 1.821 1.00 0.24 C ATOM 255 C SER A 17 1.950 9.264 1.003 1.00 0.22 C ATOM 256 O SER A 17 3.042 9.641 1.371 1.00 0.32 O ATOM 257 CB SER A 17 0.322 8.421 2.737 1.00 0.29 C ATOM 258 OG SER A 17 0.155 8.900 4.065 1.00 0.77 O ATOM 0 H SER A 17 -1.119 8.977 0.855 1.00 0.22 H new ATOM 0 HA SER A 17 0.910 10.494 2.390 1.00 0.24 H new ATOM 0 HB2 SER A 17 -0.597 7.948 2.390 1.00 0.29 H new ATOM 0 HB3 SER A 17 1.103 7.661 2.707 1.00 0.29 H new ATOM 0 HG SER A 17 -0.082 8.154 4.654 1.00 0.77 H new ATOM 264 N PHE A 18 1.801 8.570 -0.105 1.00 0.19 N ATOM 265 CA PHE A 18 2.981 8.218 -0.960 1.00 0.21 C ATOM 266 C PHE A 18 3.744 9.492 -1.332 1.00 0.24 C ATOM 267 O PHE A 18 4.948 9.575 -1.171 1.00 0.31 O ATOM 268 CB PHE A 18 2.398 7.575 -2.226 1.00 0.20 C ATOM 269 CG PHE A 18 2.441 6.067 -2.116 1.00 0.20 C ATOM 270 CD1 PHE A 18 3.670 5.397 -2.040 1.00 0.23 C ATOM 271 CD2 PHE A 18 1.250 5.337 -2.096 1.00 0.21 C ATOM 272 CE1 PHE A 18 3.702 3.999 -1.941 1.00 0.25 C ATOM 273 CE2 PHE A 18 1.282 3.944 -1.999 1.00 0.22 C ATOM 274 CZ PHE A 18 2.502 3.274 -1.922 1.00 0.24 C ATOM 0 H PHE A 18 0.905 8.231 -0.454 1.00 0.19 H new ATOM 0 HA PHE A 18 3.671 7.549 -0.446 1.00 0.21 H new ATOM 0 HB2 PHE A 18 1.370 7.907 -2.370 1.00 0.20 H new ATOM 0 HB3 PHE A 18 2.963 7.899 -3.100 1.00 0.20 H new ATOM 0 HD1 PHE A 18 4.593 5.958 -2.058 1.00 0.23 H new ATOM 0 HD2 PHE A 18 0.302 5.851 -2.156 1.00 0.21 H new ATOM 0 HE1 PHE A 18 4.648 3.482 -1.880 1.00 0.25 H new ATOM 0 HE2 PHE A 18 0.359 3.384 -1.984 1.00 0.22 H new ATOM 0 HZ PHE A 18 2.523 2.197 -1.848 1.00 0.24 H new ATOM 284 N ALA A 19 3.041 10.490 -1.822 1.00 0.24 N ATOM 285 CA ALA A 19 3.708 11.775 -2.198 1.00 0.30 C ATOM 286 C ALA A 19 4.296 12.450 -0.949 1.00 0.31 C ATOM 287 O ALA A 19 5.366 13.028 -0.995 1.00 0.39 O ATOM 288 CB ALA A 19 2.603 12.641 -2.809 1.00 0.32 C ATOM 0 H ALA A 19 2.033 10.467 -1.977 1.00 0.24 H new ATOM 0 HA ALA A 19 4.531 11.622 -2.896 1.00 0.30 H new ATOM 0 HB1 ALA A 19 3.019 13.603 -3.110 1.00 0.32 H new ATOM 0 HB2 ALA A 19 2.186 12.137 -3.681 1.00 0.32 H new ATOM 0 HB3 ALA A 19 1.816 12.800 -2.072 1.00 0.32 H new ATOM 294 N ARG A 20 3.605 12.370 0.169 1.00 0.29 N ATOM 295 CA ARG A 20 4.123 12.995 1.431 1.00 0.33 C ATOM 296 C ARG A 20 5.366 12.243 1.926 1.00 0.33 C ATOM 297 O ARG A 20 6.311 12.841 2.407 1.00 0.40 O ATOM 298 CB ARG A 20 2.983 12.862 2.445 1.00 0.36 C ATOM 299 CG ARG A 20 3.050 14.018 3.445 1.00 0.53 C ATOM 300 CD ARG A 20 1.639 14.355 3.939 1.00 1.13 C ATOM 301 NE ARG A 20 1.082 15.287 2.916 1.00 1.59 N ATOM 302 CZ ARG A 20 0.350 14.826 1.935 1.00 2.15 C ATOM 303 NH1 ARG A 20 -0.900 14.507 2.146 1.00 2.71 N ATOM 304 NH2 ARG A 20 0.870 14.682 0.743 1.00 2.45 N ATOM 0 H ARG A 20 2.705 11.899 0.260 1.00 0.29 H new ATOM 0 HA ARG A 20 4.416 14.034 1.281 1.00 0.33 H new ATOM 0 HB2 ARG A 20 2.022 12.868 1.930 1.00 0.36 H new ATOM 0 HB3 ARG A 20 3.058 11.909 2.969 1.00 0.36 H new ATOM 0 HG2 ARG A 20 3.686 13.746 4.288 1.00 0.53 H new ATOM 0 HG3 ARG A 20 3.500 14.893 2.975 1.00 0.53 H new ATOM 0 HD2 ARG A 20 1.028 13.457 4.029 1.00 1.13 H new ATOM 0 HD3 ARG A 20 1.667 14.821 4.924 1.00 1.13 H new ATOM 0 HE ARG A 20 1.273 16.287 2.982 1.00 1.59 H new ATOM 0 HH11 ARG A 20 -1.305 14.618 3.076 1.00 2.71 H new ATOM 0 HH12 ARG A 20 -1.471 14.148 1.381 1.00 2.71 H new ATOM 0 HH21 ARG A 20 1.846 14.929 0.579 1.00 2.45 H new ATOM 0 HH22 ARG A 20 0.299 14.322 -0.022 1.00 2.45 H new ATOM 318 N MET A 21 5.371 10.936 1.800 1.00 0.32 N ATOM 319 CA MET A 21 6.550 10.128 2.249 1.00 0.34 C ATOM 320 C MET A 21 7.780 10.458 1.389 1.00 0.39 C ATOM 321 O MET A 21 8.904 10.247 1.800 1.00 0.47 O ATOM 322 CB MET A 21 6.136 8.666 2.052 1.00 0.35 C ATOM 323 CG MET A 21 4.980 8.322 2.997 1.00 0.40 C ATOM 324 SD MET A 21 5.636 7.633 4.535 1.00 0.71 S ATOM 325 CE MET A 21 4.790 8.760 5.671 1.00 1.05 C ATOM 0 H MET A 21 4.605 10.392 1.403 1.00 0.32 H new ATOM 0 HA MET A 21 6.819 10.338 3.284 1.00 0.34 H new ATOM 0 HB2 MET A 21 5.834 8.500 1.018 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.984 8.009 2.246 1.00 0.35 H new ATOM 0 HG2 MET A 21 4.392 9.215 3.209 1.00 0.40 H new ATOM 0 HG3 MET A 21 4.310 7.605 2.522 1.00 0.40 H new ATOM 0 HE1 MET A 21 5.057 8.510 6.698 1.00 1.05 H new ATOM 0 HE2 MET A 21 5.091 9.786 5.457 1.00 1.05 H new ATOM 0 HE3 MET A 21 3.712 8.664 5.543 1.00 1.05 H new ATOM 335 N HIS A 22 7.572 10.982 0.201 1.00 0.40 N ATOM 336 CA HIS A 22 8.720 11.339 -0.689 1.00 0.50 C ATOM 337 C HIS A 22 9.594 12.418 -0.034 1.00 0.54 C ATOM 338 O HIS A 22 10.808 12.373 -0.110 1.00 0.65 O ATOM 339 CB HIS A 22 8.077 11.872 -1.970 1.00 0.53 C ATOM 340 CG HIS A 22 9.087 11.860 -3.083 1.00 0.62 C ATOM 341 ND1 HIS A 22 9.740 13.008 -3.501 1.00 1.09 N ATOM 342 CD2 HIS A 22 9.568 10.846 -3.872 1.00 0.56 C ATOM 343 CE1 HIS A 22 10.571 12.659 -4.500 1.00 1.08 C ATOM 344 NE2 HIS A 22 10.506 11.353 -4.766 1.00 0.73 N ATOM 0 H HIS A 22 6.650 11.177 -0.189 1.00 0.40 H new ATOM 0 HA HIS A 22 9.370 10.485 -0.882 1.00 0.50 H new ATOM 0 HB2 HIS A 22 7.217 11.259 -2.239 1.00 0.53 H new ATOM 0 HB3 HIS A 22 7.709 12.885 -1.810 1.00 0.53 H new ATOM 0 HD2 HIS A 22 9.265 9.811 -3.809 1.00 0.56 H new ATOM 0 HE1 HIS A 22 11.213 13.352 -5.023 1.00 1.08 H new ATOM 0 HE2 HIS A 22 11.031 10.837 -5.472 1.00 0.73 H new ATOM 352 N ALA A 23 8.984 13.386 0.607 1.00 0.57 N ATOM 353 CA ALA A 23 9.775 14.473 1.266 1.00 0.67 C ATOM 354 C ALA A 23 10.255 14.034 2.659 1.00 0.58 C ATOM 355 O ALA A 23 11.287 14.477 3.129 1.00 0.67 O ATOM 356 CB ALA A 23 8.809 15.654 1.382 1.00 0.87 C ATOM 0 H ALA A 23 7.972 13.470 0.702 1.00 0.57 H new ATOM 0 HA ALA A 23 10.668 14.726 0.695 1.00 0.67 H new ATOM 0 HB1 ALA A 23 9.316 16.494 1.857 1.00 0.87 H new ATOM 0 HB2 ALA A 23 8.473 15.948 0.388 1.00 0.87 H new ATOM 0 HB3 ALA A 23 7.948 15.362 1.984 1.00 0.87 H new ATOM 362 N GLU A 24 9.516 13.177 3.325 1.00 0.55 N ATOM 363 CA GLU A 24 9.934 12.721 4.691 1.00 0.56 C ATOM 364 C GLU A 24 10.971 11.591 4.604 1.00 0.47 C ATOM 365 O GLU A 24 11.780 11.417 5.496 1.00 0.56 O ATOM 366 CB GLU A 24 8.653 12.204 5.350 1.00 0.71 C ATOM 367 CG GLU A 24 7.743 13.379 5.710 1.00 0.76 C ATOM 368 CD GLU A 24 6.449 12.845 6.331 1.00 1.00 C ATOM 369 OE1 GLU A 24 5.526 12.570 5.581 1.00 1.50 O ATOM 370 OE2 GLU A 24 6.404 12.718 7.543 1.00 1.48 O ATOM 0 H GLU A 24 8.644 12.774 2.983 1.00 0.55 H new ATOM 0 HA GLU A 24 10.397 13.530 5.256 1.00 0.56 H new ATOM 0 HB2 GLU A 24 8.134 11.525 4.674 1.00 0.71 H new ATOM 0 HB3 GLU A 24 8.899 11.635 6.247 1.00 0.71 H new ATOM 0 HG2 GLU A 24 8.248 14.044 6.410 1.00 0.76 H new ATOM 0 HG3 GLU A 24 7.518 13.965 4.819 1.00 0.76 H new ATOM 377 N GLY A 25 10.951 10.820 3.542 1.00 0.40 N ATOM 378 CA GLY A 25 11.930 9.700 3.402 1.00 0.40 C ATOM 379 C GLY A 25 11.496 8.521 4.283 1.00 0.37 C ATOM 380 O GLY A 25 12.307 7.916 4.960 1.00 0.48 O ATOM 0 H GLY A 25 10.297 10.920 2.766 1.00 0.40 H new ATOM 0 HA2 GLY A 25 11.991 9.385 2.360 1.00 0.40 H new ATOM 0 HA3 GLY A 25 12.926 10.036 3.692 1.00 0.40 H new ATOM 384 N ARG A 26 10.227 8.190 4.275 1.00 0.32 N ATOM 385 CA ARG A 26 9.738 7.046 5.108 1.00 0.32 C ATOM 386 C ARG A 26 9.400 5.849 4.210 1.00 0.28 C ATOM 387 O ARG A 26 9.194 6.012 3.024 1.00 0.29 O ATOM 388 CB ARG A 26 8.477 7.567 5.805 1.00 0.36 C ATOM 389 CG ARG A 26 8.766 7.802 7.289 1.00 0.53 C ATOM 390 CD ARG A 26 8.831 9.306 7.565 1.00 0.68 C ATOM 391 NE ARG A 26 9.514 9.424 8.885 1.00 0.84 N ATOM 392 CZ ARG A 26 10.718 9.929 8.956 1.00 1.14 C ATOM 393 NH1 ARG A 26 11.754 9.193 8.645 1.00 1.63 N ATOM 394 NH2 ARG A 26 10.885 11.169 9.340 1.00 1.49 N ATOM 0 H ARG A 26 9.508 8.663 3.727 1.00 0.32 H new ATOM 0 HA ARG A 26 10.486 6.708 5.825 1.00 0.32 H new ATOM 0 HB2 ARG A 26 8.149 8.495 5.337 1.00 0.36 H new ATOM 0 HB3 ARG A 26 7.665 6.849 5.692 1.00 0.36 H new ATOM 0 HG2 ARG A 26 7.988 7.343 7.899 1.00 0.53 H new ATOM 0 HG3 ARG A 26 9.708 7.330 7.566 1.00 0.53 H new ATOM 0 HD2 ARG A 26 9.386 9.827 6.785 1.00 0.68 H new ATOM 0 HD3 ARG A 26 7.834 9.746 7.595 1.00 0.68 H new ATOM 0 HE ARG A 26 9.042 9.111 9.733 1.00 0.84 H new ATOM 0 HH11 ARG A 26 11.622 8.226 8.348 1.00 1.63 H new ATOM 0 HH12 ARG A 26 12.694 9.586 8.700 1.00 1.63 H new ATOM 0 HH21 ARG A 26 10.076 11.741 9.584 1.00 1.49 H new ATOM 0 HH22 ARG A 26 11.824 11.564 9.396 1.00 1.49 H new ATOM 408 N PRO A 27 9.353 4.681 4.808 1.00 0.27 N ATOM 409 CA PRO A 27 9.039 3.443 4.045 1.00 0.26 C ATOM 410 C PRO A 27 7.571 3.432 3.595 1.00 0.25 C ATOM 411 O PRO A 27 6.666 3.676 4.370 1.00 0.29 O ATOM 412 CB PRO A 27 9.333 2.323 5.038 1.00 0.31 C ATOM 413 CG PRO A 27 9.190 2.953 6.385 1.00 0.34 C ATOM 414 CD PRO A 27 9.582 4.400 6.233 1.00 0.32 C ATOM 0 HA PRO A 27 9.621 3.347 3.128 1.00 0.26 H new ATOM 0 HB2 PRO A 27 8.637 1.493 4.914 1.00 0.31 H new ATOM 0 HB3 PRO A 27 10.336 1.922 4.895 1.00 0.31 H new ATOM 0 HG2 PRO A 27 8.165 2.866 6.746 1.00 0.34 H new ATOM 0 HG3 PRO A 27 9.828 2.454 7.115 1.00 0.34 H new ATOM 0 HD2 PRO A 27 8.978 5.046 6.870 1.00 0.32 H new ATOM 0 HD3 PRO A 27 10.624 4.563 6.510 1.00 0.32 H new ATOM 422 N VAL A 28 7.348 3.156 2.334 1.00 0.24 N ATOM 423 CA VAL A 28 5.957 3.125 1.779 1.00 0.23 C ATOM 424 C VAL A 28 5.811 1.881 0.898 1.00 0.25 C ATOM 425 O VAL A 28 6.674 1.589 0.092 1.00 0.32 O ATOM 426 CB VAL A 28 5.820 4.407 0.937 1.00 0.23 C ATOM 427 CG1 VAL A 28 4.358 4.840 0.902 1.00 0.26 C ATOM 428 CG2 VAL A 28 6.644 5.545 1.551 1.00 0.25 C ATOM 0 H VAL A 28 8.080 2.948 1.655 1.00 0.24 H new ATOM 0 HA VAL A 28 5.191 3.083 2.553 1.00 0.23 H new ATOM 0 HB VAL A 28 6.182 4.196 -0.069 1.00 0.23 H new ATOM 0 HG11 VAL A 28 4.261 5.747 0.306 1.00 0.26 H new ATOM 0 HG12 VAL A 28 3.755 4.048 0.458 1.00 0.26 H new ATOM 0 HG13 VAL A 28 4.012 5.034 1.917 1.00 0.26 H new ATOM 0 HG21 VAL A 28 6.535 6.443 0.942 1.00 0.25 H new ATOM 0 HG22 VAL A 28 6.289 5.747 2.562 1.00 0.25 H new ATOM 0 HG23 VAL A 28 7.694 5.256 1.586 1.00 0.25 H new ATOM 438 N ASP A 29 4.746 1.132 1.054 1.00 0.25 N ATOM 439 CA ASP A 29 4.588 -0.102 0.224 1.00 0.27 C ATOM 440 C ASP A 29 4.243 0.262 -1.225 1.00 0.26 C ATOM 441 O ASP A 29 3.087 0.298 -1.620 1.00 0.27 O ATOM 442 CB ASP A 29 3.439 -0.880 0.877 1.00 0.29 C ATOM 443 CG ASP A 29 3.579 -2.369 0.550 1.00 0.35 C ATOM 444 OD1 ASP A 29 3.175 -2.757 -0.534 1.00 0.50 O ATOM 445 OD2 ASP A 29 4.085 -3.094 1.388 1.00 0.51 O ATOM 0 H ASP A 29 3.989 1.319 1.711 1.00 0.25 H new ATOM 0 HA ASP A 29 5.506 -0.689 0.186 1.00 0.27 H new ATOM 0 HB2 ASP A 29 3.453 -0.731 1.957 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.481 -0.506 0.516 1.00 0.29 H new ATOM 450 N ILE A 30 5.245 0.495 -2.035 1.00 0.26 N ATOM 451 CA ILE A 30 4.975 0.827 -3.462 1.00 0.26 C ATOM 452 C ILE A 30 4.375 -0.396 -4.156 1.00 0.29 C ATOM 453 O ILE A 30 3.596 -0.261 -5.074 1.00 0.31 O ATOM 454 CB ILE A 30 6.324 1.215 -4.075 1.00 0.28 C ATOM 455 CG1 ILE A 30 6.736 2.605 -3.568 1.00 0.26 C ATOM 456 CG2 ILE A 30 6.203 1.245 -5.603 1.00 0.33 C ATOM 457 CD1 ILE A 30 5.751 3.665 -4.077 1.00 0.28 C ATOM 0 H ILE A 30 6.230 0.469 -1.770 1.00 0.26 H new ATOM 0 HA ILE A 30 4.263 1.645 -3.572 1.00 0.26 H new ATOM 0 HB ILE A 30 7.078 0.483 -3.785 1.00 0.28 H new ATOM 0 HG12 ILE A 30 6.758 2.611 -2.478 1.00 0.26 H new ATOM 0 HG13 ILE A 30 7.744 2.841 -3.909 1.00 0.26 H new ATOM 0 HG21 ILE A 30 7.163 1.521 -6.039 1.00 0.33 H new ATOM 0 HG22 ILE A 30 5.911 0.259 -5.964 1.00 0.33 H new ATOM 0 HG23 ILE A 30 5.449 1.976 -5.894 1.00 0.33 H new ATOM 0 HD11 ILE A 30 6.052 4.647 -3.712 1.00 0.28 H new ATOM 0 HD12 ILE A 30 5.751 3.668 -5.167 1.00 0.28 H new ATOM 0 HD13 ILE A 30 4.749 3.435 -3.714 1.00 0.28 H new ATOM 469 N LEU A 31 4.709 -1.586 -3.701 1.00 0.32 N ATOM 470 CA LEU A 31 4.128 -2.823 -4.312 1.00 0.36 C ATOM 471 C LEU A 31 2.608 -2.669 -4.387 1.00 0.36 C ATOM 472 O LEU A 31 1.998 -2.919 -5.408 1.00 0.40 O ATOM 473 CB LEU A 31 4.533 -3.962 -3.358 1.00 0.40 C ATOM 474 CG LEU A 31 3.822 -5.282 -3.710 1.00 0.45 C ATOM 475 CD1 LEU A 31 2.446 -5.331 -3.036 1.00 0.45 C ATOM 476 CD2 LEU A 31 3.663 -5.411 -5.231 1.00 0.49 C ATOM 0 H LEU A 31 5.359 -1.750 -2.933 1.00 0.32 H new ATOM 0 HA LEU A 31 4.482 -3.017 -5.324 1.00 0.36 H new ATOM 0 HB2 LEU A 31 5.612 -4.107 -3.403 1.00 0.40 H new ATOM 0 HB3 LEU A 31 4.291 -3.681 -2.333 1.00 0.40 H new ATOM 0 HG LEU A 31 4.427 -6.113 -3.348 1.00 0.45 H new ATOM 0 HD11 LEU A 31 1.950 -6.268 -3.290 1.00 0.45 H new ATOM 0 HD12 LEU A 31 2.568 -5.266 -1.955 1.00 0.45 H new ATOM 0 HD13 LEU A 31 1.841 -4.494 -3.383 1.00 0.45 H new ATOM 0 HD21 LEU A 31 3.159 -6.348 -5.466 1.00 0.49 H new ATOM 0 HD22 LEU A 31 3.071 -4.577 -5.607 1.00 0.49 H new ATOM 0 HD23 LEU A 31 4.646 -5.400 -5.702 1.00 0.49 H new ATOM 488 N ALA A 32 2.007 -2.223 -3.314 1.00 0.34 N ATOM 489 CA ALA A 32 0.532 -2.008 -3.307 1.00 0.36 C ATOM 490 C ALA A 32 0.138 -1.145 -4.511 1.00 0.36 C ATOM 491 O ALA A 32 -0.885 -1.352 -5.136 1.00 0.43 O ATOM 492 CB ALA A 32 0.273 -1.261 -2.002 1.00 0.36 C ATOM 0 H ALA A 32 2.479 -1.998 -2.438 1.00 0.34 H new ATOM 0 HA ALA A 32 -0.041 -2.933 -3.373 1.00 0.36 H new ATOM 0 HB1 ALA A 32 -0.793 -1.056 -1.906 1.00 0.36 H new ATOM 0 HB2 ALA A 32 0.602 -1.872 -1.162 1.00 0.36 H new ATOM 0 HB3 ALA A 32 0.824 -0.321 -2.005 1.00 0.36 H new ATOM 498 N VAL A 33 0.963 -0.179 -4.834 1.00 0.32 N ATOM 499 CA VAL A 33 0.679 0.720 -5.998 1.00 0.32 C ATOM 500 C VAL A 33 1.059 0.056 -7.335 1.00 0.34 C ATOM 501 O VAL A 33 0.483 0.359 -8.364 1.00 0.40 O ATOM 502 CB VAL A 33 1.541 1.961 -5.731 1.00 0.32 C ATOM 503 CG1 VAL A 33 1.696 2.803 -7.002 1.00 0.28 C ATOM 504 CG2 VAL A 33 0.866 2.813 -4.657 1.00 0.36 C ATOM 0 H VAL A 33 1.829 0.027 -4.337 1.00 0.32 H new ATOM 0 HA VAL A 33 -0.381 0.956 -6.086 1.00 0.32 H new ATOM 0 HB VAL A 33 2.528 1.635 -5.402 1.00 0.32 H new ATOM 0 HG11 VAL A 33 2.311 3.677 -6.787 1.00 0.28 H new ATOM 0 HG12 VAL A 33 2.174 2.205 -7.778 1.00 0.28 H new ATOM 0 HG13 VAL A 33 0.714 3.127 -7.346 1.00 0.28 H new ATOM 0 HG21 VAL A 33 1.472 3.698 -4.460 1.00 0.36 H new ATOM 0 HG22 VAL A 33 -0.122 3.119 -5.003 1.00 0.36 H new ATOM 0 HG23 VAL A 33 0.766 2.231 -3.741 1.00 0.36 H new ATOM 514 N THR A 34 2.019 -0.831 -7.332 1.00 0.33 N ATOM 515 CA THR A 34 2.434 -1.494 -8.614 1.00 0.37 C ATOM 516 C THR A 34 1.400 -2.550 -9.038 1.00 0.41 C ATOM 517 O THR A 34 1.235 -2.825 -10.212 1.00 0.50 O ATOM 518 CB THR A 34 3.806 -2.145 -8.336 1.00 0.38 C ATOM 519 OG1 THR A 34 3.624 -3.431 -7.759 1.00 0.43 O ATOM 520 CG2 THR A 34 4.624 -1.273 -7.380 1.00 0.35 C ATOM 0 H THR A 34 2.535 -1.127 -6.503 1.00 0.33 H new ATOM 0 HA THR A 34 2.499 -0.775 -9.431 1.00 0.37 H new ATOM 0 HB THR A 34 4.342 -2.241 -9.280 1.00 0.38 H new ATOM 0 HG1 THR A 34 4.498 -3.839 -7.587 1.00 0.43 H new ATOM 0 HG21 THR A 34 5.589 -1.744 -7.193 1.00 0.35 H new ATOM 0 HG22 THR A 34 4.780 -0.291 -7.827 1.00 0.35 H new ATOM 0 HG23 THR A 34 4.086 -1.162 -6.439 1.00 0.35 H new ATOM 528 N GLY A 35 0.704 -3.139 -8.094 1.00 0.42 N ATOM 529 CA GLY A 35 -0.319 -4.173 -8.440 1.00 0.47 C ATOM 530 C GLY A 35 -1.600 -3.499 -8.952 1.00 0.45 C ATOM 531 O GLY A 35 -2.307 -4.052 -9.774 1.00 0.52 O ATOM 0 H GLY A 35 0.802 -2.947 -7.097 1.00 0.42 H new ATOM 0 HA2 GLY A 35 0.076 -4.846 -9.201 1.00 0.47 H new ATOM 0 HA3 GLY A 35 -0.544 -4.780 -7.563 1.00 0.47 H new ATOM 535 N ASN A 36 -1.909 -2.316 -8.472 1.00 0.46 N ATOM 536 CA ASN A 36 -3.151 -1.614 -8.930 1.00 0.50 C ATOM 537 C ASN A 36 -3.001 -1.138 -10.381 1.00 0.50 C ATOM 538 O ASN A 36 -3.736 -1.560 -11.254 1.00 0.63 O ATOM 539 CB ASN A 36 -3.315 -0.419 -7.983 1.00 0.54 C ATOM 540 CG ASN A 36 -4.283 -0.785 -6.855 1.00 0.73 C ATOM 541 OD1 ASN A 36 -3.889 -1.373 -5.867 1.00 1.15 O ATOM 542 ND2 ASN A 36 -5.544 -0.457 -6.959 1.00 1.07 N ATOM 0 H ASN A 36 -1.355 -1.807 -7.783 1.00 0.46 H new ATOM 0 HA ASN A 36 -4.020 -2.272 -8.906 1.00 0.50 H new ATOM 0 HB2 ASN A 36 -2.348 -0.136 -7.568 1.00 0.54 H new ATOM 0 HB3 ASN A 36 -3.691 0.444 -8.532 1.00 0.54 H new ATOM 0 HD21 ASN A 36 -6.196 -0.695 -6.211 1.00 1.07 H new ATOM 0 HD22 ASN A 36 -5.876 0.037 -7.788 1.00 1.07 H new ATOM 549 N MET A 37 -2.059 -0.262 -10.646 1.00 0.50 N ATOM 550 CA MET A 37 -1.870 0.239 -12.045 1.00 0.55 C ATOM 551 C MET A 37 -0.440 -0.037 -12.530 1.00 0.49 C ATOM 552 O MET A 37 0.443 -0.340 -11.748 1.00 0.46 O ATOM 553 CB MET A 37 -2.149 1.747 -11.979 1.00 0.64 C ATOM 554 CG MET A 37 -1.123 2.438 -11.070 1.00 0.55 C ATOM 555 SD MET A 37 -0.974 4.180 -11.540 1.00 0.80 S ATOM 556 CE MET A 37 0.201 4.664 -10.250 1.00 1.15 C ATOM 0 H MET A 37 -1.415 0.126 -9.956 1.00 0.50 H new ATOM 0 HA MET A 37 -2.535 -0.260 -12.750 1.00 0.55 H new ATOM 0 HB2 MET A 37 -2.106 2.176 -12.980 1.00 0.64 H new ATOM 0 HB3 MET A 37 -3.156 1.921 -11.601 1.00 0.64 H new ATOM 0 HG2 MET A 37 -1.432 2.357 -10.028 1.00 0.55 H new ATOM 0 HG3 MET A 37 -0.155 1.944 -11.155 1.00 0.55 H new ATOM 0 HE1 MET A 37 -0.253 5.420 -9.610 1.00 1.15 H new ATOM 0 HE2 MET A 37 0.464 3.792 -9.651 1.00 1.15 H new ATOM 0 HE3 MET A 37 1.100 5.072 -10.711 1.00 1.15 H new ATOM 566 N ASP A 38 -0.211 0.061 -13.817 1.00 0.53 N ATOM 567 CA ASP A 38 1.158 -0.203 -14.362 1.00 0.53 C ATOM 568 C ASP A 38 1.523 0.811 -15.458 1.00 0.56 C ATOM 569 O ASP A 38 2.622 1.331 -15.475 1.00 0.55 O ATOM 570 CB ASP A 38 1.089 -1.614 -14.942 1.00 0.61 C ATOM 571 CG ASP A 38 1.239 -2.638 -13.812 1.00 0.74 C ATOM 572 OD1 ASP A 38 2.365 -2.890 -13.412 1.00 0.87 O ATOM 573 OD2 ASP A 38 0.226 -3.149 -13.362 1.00 0.90 O ATOM 0 H ASP A 38 -0.912 0.312 -14.514 1.00 0.53 H new ATOM 0 HA ASP A 38 1.922 -0.110 -13.591 1.00 0.53 H new ATOM 0 HB2 ASP A 38 0.140 -1.761 -15.457 1.00 0.61 H new ATOM 0 HB3 ASP A 38 1.878 -1.754 -15.681 1.00 0.61 H new ATOM 578 N GLU A 39 0.617 1.090 -16.373 1.00 0.66 N ATOM 579 CA GLU A 39 0.920 2.071 -17.470 1.00 0.72 C ATOM 580 C GLU A 39 1.438 3.387 -16.880 1.00 0.63 C ATOM 581 O GLU A 39 2.544 3.808 -17.160 1.00 0.64 O ATOM 582 CB GLU A 39 -0.413 2.303 -18.188 1.00 0.85 C ATOM 583 CG GLU A 39 -0.666 1.171 -19.189 1.00 1.08 C ATOM 584 CD GLU A 39 0.028 1.493 -20.516 1.00 1.26 C ATOM 585 OE1 GLU A 39 -0.594 2.131 -21.349 1.00 1.42 O ATOM 586 OE2 GLU A 39 1.171 1.095 -20.676 1.00 1.52 O ATOM 0 H GLU A 39 -0.317 0.681 -16.406 1.00 0.66 H new ATOM 0 HA GLU A 39 1.688 1.697 -18.147 1.00 0.72 H new ATOM 0 HB2 GLU A 39 -1.225 2.347 -17.462 1.00 0.85 H new ATOM 0 HB3 GLU A 39 -0.396 3.262 -18.706 1.00 0.85 H new ATOM 0 HG2 GLU A 39 -0.291 0.229 -18.790 1.00 1.08 H new ATOM 0 HG3 GLU A 39 -1.737 1.046 -19.348 1.00 1.08 H new ATOM 593 N GLU A 40 0.650 4.024 -16.050 1.00 0.60 N ATOM 594 CA GLU A 40 1.096 5.303 -15.415 1.00 0.56 C ATOM 595 C GLU A 40 2.072 4.996 -14.272 1.00 0.44 C ATOM 596 O GLU A 40 2.868 5.832 -13.884 1.00 0.46 O ATOM 597 CB GLU A 40 -0.182 5.954 -14.877 1.00 0.64 C ATOM 598 CG GLU A 40 -0.850 6.772 -15.988 1.00 0.84 C ATOM 599 CD GLU A 40 -2.168 6.107 -16.396 1.00 0.98 C ATOM 600 OE1 GLU A 40 -2.139 5.275 -17.288 1.00 1.41 O ATOM 601 OE2 GLU A 40 -3.185 6.442 -15.808 1.00 1.38 O ATOM 0 H GLU A 40 -0.284 3.713 -15.784 1.00 0.60 H new ATOM 0 HA GLU A 40 1.613 5.959 -16.115 1.00 0.56 H new ATOM 0 HB2 GLU A 40 -0.867 5.188 -14.514 1.00 0.64 H new ATOM 0 HB3 GLU A 40 0.055 6.598 -14.030 1.00 0.64 H new ATOM 0 HG2 GLU A 40 -1.036 7.789 -15.643 1.00 0.84 H new ATOM 0 HG3 GLU A 40 -0.186 6.844 -16.849 1.00 0.84 H new ATOM 608 N HIS A 41 2.018 3.796 -13.738 1.00 0.40 N ATOM 609 CA HIS A 41 2.940 3.412 -12.629 1.00 0.36 C ATOM 610 C HIS A 41 4.400 3.440 -13.106 1.00 0.35 C ATOM 611 O HIS A 41 5.297 3.713 -12.336 1.00 0.37 O ATOM 612 CB HIS A 41 2.530 1.988 -12.249 1.00 0.37 C ATOM 613 CG HIS A 41 3.400 1.501 -11.126 1.00 0.34 C ATOM 614 ND1 HIS A 41 3.448 2.141 -9.897 1.00 0.37 N ATOM 615 CD2 HIS A 41 4.276 0.450 -11.037 1.00 0.42 C ATOM 616 CE1 HIS A 41 4.327 1.475 -9.130 1.00 0.41 C ATOM 617 NE2 HIS A 41 4.860 0.434 -9.776 1.00 0.43 N ATOM 0 H HIS A 41 1.369 3.065 -14.028 1.00 0.40 H new ATOM 0 HA HIS A 41 2.872 4.099 -11.785 1.00 0.36 H new ATOM 0 HB2 HIS A 41 1.483 1.968 -11.947 1.00 0.37 H new ATOM 0 HB3 HIS A 41 2.626 1.328 -13.111 1.00 0.37 H new ATOM 0 HD1 HIS A 41 2.914 2.966 -9.625 1.00 0.37 H new ATOM 0 HD2 HIS A 41 4.481 -0.258 -11.827 1.00 0.42 H new ATOM 0 HE1 HIS A 41 4.573 1.748 -8.114 1.00 0.41 H new ATOM 625 N ARG A 42 4.646 3.161 -14.368 1.00 0.44 N ATOM 626 CA ARG A 42 6.053 3.181 -14.883 1.00 0.51 C ATOM 627 C ARG A 42 6.686 4.555 -14.623 1.00 0.40 C ATOM 628 O ARG A 42 7.802 4.653 -14.148 1.00 0.43 O ATOM 629 CB ARG A 42 5.945 2.914 -16.388 1.00 0.68 C ATOM 630 CG ARG A 42 5.675 1.426 -16.639 1.00 0.83 C ATOM 631 CD ARG A 42 6.850 0.591 -16.116 1.00 1.00 C ATOM 632 NE ARG A 42 6.329 -0.109 -14.904 1.00 1.35 N ATOM 633 CZ ARG A 42 7.162 -0.557 -14.002 1.00 1.06 C ATOM 634 NH1 ARG A 42 7.802 -1.681 -14.207 1.00 1.38 N ATOM 635 NH2 ARG A 42 7.359 0.119 -12.898 1.00 1.68 N ATOM 0 H ARG A 42 3.935 2.922 -15.059 1.00 0.44 H new ATOM 0 HA ARG A 42 6.680 2.438 -14.390 1.00 0.51 H new ATOM 0 HB2 ARG A 42 5.142 3.515 -16.815 1.00 0.68 H new ATOM 0 HB3 ARG A 42 6.867 3.214 -16.886 1.00 0.68 H new ATOM 0 HG2 ARG A 42 4.753 1.125 -16.142 1.00 0.83 H new ATOM 0 HG3 ARG A 42 5.535 1.247 -17.705 1.00 0.83 H new ATOM 0 HD2 ARG A 42 7.190 -0.123 -16.866 1.00 1.00 H new ATOM 0 HD3 ARG A 42 7.702 1.224 -15.869 1.00 1.00 H new ATOM 0 HE ARG A 42 5.325 -0.237 -14.780 1.00 1.35 H new ATOM 0 HH11 ARG A 42 7.650 -2.205 -15.069 1.00 1.38 H new ATOM 0 HH12 ARG A 42 8.453 -2.033 -13.505 1.00 1.38 H new ATOM 0 HH21 ARG A 42 6.862 0.996 -12.741 1.00 1.68 H new ATOM 0 HH22 ARG A 42 8.009 -0.231 -12.195 1.00 1.68 H new ATOM 649 N THR A 43 5.968 5.614 -14.912 1.00 0.37 N ATOM 650 CA THR A 43 6.504 6.989 -14.667 1.00 0.33 C ATOM 651 C THR A 43 6.494 7.277 -13.157 1.00 0.28 C ATOM 652 O THR A 43 7.474 7.744 -12.597 1.00 0.29 O ATOM 653 CB THR A 43 5.546 7.920 -15.431 1.00 0.46 C ATOM 654 OG1 THR A 43 5.985 8.034 -16.778 1.00 1.26 O ATOM 655 CG2 THR A 43 5.513 9.314 -14.793 1.00 0.80 C ATOM 0 H THR A 43 5.029 5.584 -15.309 1.00 0.37 H new ATOM 0 HA THR A 43 7.533 7.121 -15.003 1.00 0.33 H new ATOM 0 HB THR A 43 4.543 7.496 -15.392 1.00 0.46 H new ATOM 0 HG1 THR A 43 5.378 8.625 -17.271 1.00 1.26 H new ATOM 0 HG21 THR A 43 4.829 9.953 -15.351 1.00 0.80 H new ATOM 0 HG22 THR A 43 5.174 9.234 -13.760 1.00 0.80 H new ATOM 0 HG23 THR A 43 6.513 9.747 -14.814 1.00 0.80 H new ATOM 663 N TRP A 44 5.393 6.992 -12.498 1.00 0.27 N ATOM 664 CA TRP A 44 5.310 7.235 -11.026 1.00 0.25 C ATOM 665 C TRP A 44 6.418 6.466 -10.294 1.00 0.24 C ATOM 666 O TRP A 44 7.131 7.031 -9.490 1.00 0.28 O ATOM 667 CB TRP A 44 3.919 6.736 -10.607 1.00 0.29 C ATOM 668 CG TRP A 44 3.894 6.501 -9.128 1.00 0.28 C ATOM 669 CD1 TRP A 44 4.147 5.314 -8.538 1.00 0.32 C ATOM 670 CD2 TRP A 44 3.625 7.447 -8.049 1.00 0.27 C ATOM 671 NE1 TRP A 44 4.045 5.463 -7.167 1.00 0.32 N ATOM 672 CE2 TRP A 44 3.725 6.759 -6.816 1.00 0.30 C ATOM 673 CE3 TRP A 44 3.306 8.818 -8.020 1.00 0.31 C ATOM 674 CZ2 TRP A 44 3.515 7.405 -5.598 1.00 0.34 C ATOM 675 CZ3 TRP A 44 3.094 9.472 -6.791 1.00 0.37 C ATOM 676 CH2 TRP A 44 3.200 8.766 -5.586 1.00 0.37 C ATOM 0 H TRP A 44 4.550 6.602 -12.919 1.00 0.27 H new ATOM 0 HA TRP A 44 5.446 8.287 -10.776 1.00 0.25 H new ATOM 0 HB2 TRP A 44 3.161 7.469 -10.882 1.00 0.29 H new ATOM 0 HB3 TRP A 44 3.678 5.814 -11.136 1.00 0.29 H new ATOM 0 HD1 TRP A 44 4.390 4.396 -9.053 1.00 0.32 H new ATOM 0 HE1 TRP A 44 4.189 4.707 -6.497 1.00 0.32 H new ATOM 0 HE3 TRP A 44 3.224 9.371 -8.944 1.00 0.31 H new ATOM 0 HZ2 TRP A 44 3.595 6.857 -4.671 1.00 0.34 H new ATOM 0 HZ3 TRP A 44 2.848 10.524 -6.778 1.00 0.37 H new ATOM 0 HH2 TRP A 44 3.038 9.274 -4.647 1.00 0.37 H new ATOM 687 N PHE A 45 6.569 5.186 -10.557 1.00 0.25 N ATOM 688 CA PHE A 45 7.636 4.413 -9.853 1.00 0.26 C ATOM 689 C PHE A 45 9.028 4.861 -10.302 1.00 0.26 C ATOM 690 O PHE A 45 9.980 4.649 -9.602 1.00 0.27 O ATOM 691 CB PHE A 45 7.421 2.931 -10.183 1.00 0.28 C ATOM 692 CG PHE A 45 7.940 2.069 -9.036 1.00 0.29 C ATOM 693 CD1 PHE A 45 8.619 2.652 -7.949 1.00 0.30 C ATOM 694 CD2 PHE A 45 7.732 0.685 -9.055 1.00 0.34 C ATOM 695 CE1 PHE A 45 9.077 1.855 -6.896 1.00 0.31 C ATOM 696 CE2 PHE A 45 8.196 -0.111 -7.999 1.00 0.38 C ATOM 697 CZ PHE A 45 8.867 0.475 -6.919 1.00 0.35 C ATOM 0 H PHE A 45 6.006 4.653 -11.220 1.00 0.25 H new ATOM 0 HA PHE A 45 7.575 4.584 -8.778 1.00 0.26 H new ATOM 0 HB2 PHE A 45 6.361 2.735 -10.348 1.00 0.28 H new ATOM 0 HB3 PHE A 45 7.940 2.675 -11.107 1.00 0.28 H new ATOM 0 HD1 PHE A 45 8.787 3.719 -7.929 1.00 0.30 H new ATOM 0 HD2 PHE A 45 7.213 0.230 -9.885 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.594 2.308 -6.063 1.00 0.31 H new ATOM 0 HE2 PHE A 45 8.036 -1.179 -8.018 1.00 0.38 H new ATOM 0 HZ PHE A 45 9.222 -0.140 -6.105 1.00 0.35 H new ATOM 707 N CYS A 46 9.169 5.490 -11.443 1.00 0.28 N ATOM 708 CA CYS A 46 10.534 5.947 -11.855 1.00 0.30 C ATOM 709 C CYS A 46 11.098 6.849 -10.745 1.00 0.29 C ATOM 710 O CYS A 46 12.150 6.583 -10.176 1.00 0.31 O ATOM 711 CB CYS A 46 10.332 6.733 -13.154 1.00 0.33 C ATOM 712 SG CYS A 46 11.895 6.814 -14.063 1.00 0.78 S ATOM 0 H CYS A 46 8.415 5.704 -12.096 1.00 0.28 H new ATOM 0 HA CYS A 46 11.234 5.125 -12.009 1.00 0.30 H new ATOM 0 HB2 CYS A 46 9.568 6.254 -13.766 1.00 0.33 H new ATOM 0 HB3 CYS A 46 9.977 7.739 -12.931 1.00 0.33 H new ATOM 0 HG CYS A 46 11.721 7.479 -15.166 1.00 0.78 H new ATOM 718 N ALA A 47 10.375 7.891 -10.409 1.00 0.29 N ATOM 719 CA ALA A 47 10.824 8.806 -9.315 1.00 0.31 C ATOM 720 C ALA A 47 10.606 8.146 -7.942 1.00 0.29 C ATOM 721 O ALA A 47 11.264 8.483 -6.976 1.00 0.32 O ATOM 722 CB ALA A 47 9.950 10.055 -9.453 1.00 0.36 C ATOM 0 H ALA A 47 9.490 8.147 -10.848 1.00 0.29 H new ATOM 0 HA ALA A 47 11.886 9.042 -9.389 1.00 0.31 H new ATOM 0 HB1 ALA A 47 10.221 10.776 -8.682 1.00 0.36 H new ATOM 0 HB2 ALA A 47 10.104 10.500 -10.436 1.00 0.36 H new ATOM 0 HB3 ALA A 47 8.901 9.780 -9.340 1.00 0.36 H new ATOM 728 N ARG A 48 9.693 7.202 -7.852 1.00 0.28 N ATOM 729 CA ARG A 48 9.439 6.513 -6.546 1.00 0.29 C ATOM 730 C ARG A 48 10.371 5.299 -6.385 1.00 0.29 C ATOM 731 O ARG A 48 10.483 4.734 -5.315 1.00 0.33 O ATOM 732 CB ARG A 48 7.976 6.057 -6.607 1.00 0.30 C ATOM 733 CG ARG A 48 7.087 7.072 -5.882 1.00 0.37 C ATOM 734 CD ARG A 48 6.919 8.329 -6.744 1.00 0.35 C ATOM 735 NE ARG A 48 7.394 9.451 -5.886 1.00 0.49 N ATOM 736 CZ ARG A 48 6.563 10.053 -5.075 1.00 0.52 C ATOM 737 NH1 ARG A 48 6.340 9.561 -3.884 1.00 0.55 N ATOM 738 NH2 ARG A 48 5.958 11.148 -5.457 1.00 0.64 N ATOM 0 H ARG A 48 9.114 6.881 -8.628 1.00 0.28 H new ATOM 0 HA ARG A 48 9.627 7.171 -5.698 1.00 0.29 H new ATOM 0 HB2 ARG A 48 7.659 5.958 -7.645 1.00 0.30 H new ATOM 0 HB3 ARG A 48 7.872 5.074 -6.147 1.00 0.30 H new ATOM 0 HG2 ARG A 48 6.112 6.631 -5.673 1.00 0.37 H new ATOM 0 HG3 ARG A 48 7.530 7.336 -4.922 1.00 0.37 H new ATOM 0 HD2 ARG A 48 7.503 8.259 -7.662 1.00 0.35 H new ATOM 0 HD3 ARG A 48 5.879 8.470 -7.038 1.00 0.35 H new ATOM 0 HE ARG A 48 8.368 9.750 -5.931 1.00 0.49 H new ATOM 0 HH11 ARG A 48 6.814 8.708 -3.588 1.00 0.55 H new ATOM 0 HH12 ARG A 48 5.692 10.030 -3.251 1.00 0.55 H new ATOM 0 HH21 ARG A 48 6.135 11.531 -6.386 1.00 0.64 H new ATOM 0 HH22 ARG A 48 5.310 11.619 -4.826 1.00 0.64 H new ATOM 752 N TYR A 49 11.045 4.906 -7.438 1.00 0.29 N ATOM 753 CA TYR A 49 11.979 3.745 -7.362 1.00 0.31 C ATOM 754 C TYR A 49 13.213 4.178 -6.596 1.00 0.30 C ATOM 755 O TYR A 49 13.594 3.588 -5.605 1.00 0.33 O ATOM 756 CB TYR A 49 12.375 3.451 -8.812 1.00 0.33 C ATOM 757 CG TYR A 49 11.733 2.170 -9.299 1.00 0.36 C ATOM 758 CD1 TYR A 49 11.847 0.995 -8.546 1.00 0.40 C ATOM 759 CD2 TYR A 49 11.037 2.155 -10.514 1.00 0.41 C ATOM 760 CE1 TYR A 49 11.262 -0.191 -9.005 1.00 0.45 C ATOM 761 CE2 TYR A 49 10.454 0.969 -10.974 1.00 0.45 C ATOM 762 CZ TYR A 49 10.567 -0.204 -10.220 1.00 0.46 C ATOM 763 OH TYR A 49 9.990 -1.374 -10.673 1.00 0.53 O ATOM 0 H TYR A 49 10.986 5.347 -8.356 1.00 0.29 H new ATOM 0 HA TYR A 49 11.535 2.878 -6.873 1.00 0.31 H new ATOM 0 HB2 TYR A 49 12.072 4.280 -9.451 1.00 0.33 H new ATOM 0 HB3 TYR A 49 13.459 3.370 -8.888 1.00 0.33 H new ATOM 0 HD1 TYR A 49 12.387 1.004 -7.611 1.00 0.40 H new ATOM 0 HD2 TYR A 49 10.950 3.060 -11.097 1.00 0.41 H new ATOM 0 HE1 TYR A 49 11.347 -1.096 -8.422 1.00 0.45 H new ATOM 0 HE2 TYR A 49 9.917 0.959 -11.911 1.00 0.45 H new ATOM 0 HH TYR A 49 9.039 -1.382 -10.437 1.00 0.53 H new ATOM 773 N ALA A 50 13.826 5.228 -7.068 1.00 0.29 N ATOM 774 CA ALA A 50 15.043 5.764 -6.407 1.00 0.30 C ATOM 775 C ALA A 50 14.701 6.272 -5.009 1.00 0.28 C ATOM 776 O ALA A 50 15.387 5.981 -4.047 1.00 0.31 O ATOM 777 CB ALA A 50 15.448 6.919 -7.294 1.00 0.33 C ATOM 0 H ALA A 50 13.528 5.743 -7.897 1.00 0.29 H new ATOM 0 HA ALA A 50 15.829 5.018 -6.289 1.00 0.30 H new ATOM 0 HB1 ALA A 50 16.345 7.389 -6.892 1.00 0.33 H new ATOM 0 HB2 ALA A 50 15.651 6.552 -8.300 1.00 0.33 H new ATOM 0 HB3 ALA A 50 14.640 7.650 -7.331 1.00 0.33 H new ATOM 783 N TRP A 51 13.633 7.022 -4.894 1.00 0.27 N ATOM 784 CA TRP A 51 13.219 7.546 -3.562 1.00 0.26 C ATOM 785 C TRP A 51 13.049 6.372 -2.600 1.00 0.25 C ATOM 786 O TRP A 51 13.658 6.336 -1.555 1.00 0.28 O ATOM 787 CB TRP A 51 11.889 8.261 -3.823 1.00 0.27 C ATOM 788 CG TRP A 51 11.008 8.202 -2.605 1.00 0.25 C ATOM 789 CD1 TRP A 51 11.223 8.863 -1.442 1.00 0.30 C ATOM 790 CD2 TRP A 51 9.781 7.441 -2.418 1.00 0.24 C ATOM 791 NE1 TRP A 51 10.202 8.552 -0.557 1.00 0.28 N ATOM 792 CE2 TRP A 51 9.286 7.682 -1.116 1.00 0.24 C ATOM 793 CE3 TRP A 51 9.056 6.574 -3.250 1.00 0.30 C ATOM 794 CZ2 TRP A 51 8.108 7.079 -0.660 1.00 0.25 C ATOM 795 CZ3 TRP A 51 7.877 5.969 -2.796 1.00 0.34 C ATOM 796 CH2 TRP A 51 7.403 6.223 -1.505 1.00 0.30 C ATOM 0 H TRP A 51 13.030 7.293 -5.670 1.00 0.27 H new ATOM 0 HA TRP A 51 13.945 8.223 -3.112 1.00 0.26 H new ATOM 0 HB2 TRP A 51 12.076 9.300 -4.093 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.381 7.798 -4.669 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.053 9.523 -1.238 1.00 0.30 H new ATOM 0 HE1 TRP A 51 10.135 8.921 0.392 1.00 0.28 H new ATOM 0 HE3 TRP A 51 9.410 6.371 -4.250 1.00 0.30 H new ATOM 0 HZ2 TRP A 51 7.748 7.275 0.339 1.00 0.25 H new ATOM 0 HZ3 TRP A 51 7.331 5.302 -3.447 1.00 0.34 H new ATOM 0 HH2 TRP A 51 6.491 5.756 -1.163 1.00 0.30 H new ATOM 807 N TYR A 52 12.242 5.406 -2.963 1.00 0.25 N ATOM 808 CA TYR A 52 12.046 4.221 -2.080 1.00 0.26 C ATOM 809 C TYR A 52 13.381 3.498 -1.872 1.00 0.27 C ATOM 810 O TYR A 52 13.673 3.020 -0.797 1.00 0.30 O ATOM 811 CB TYR A 52 11.061 3.313 -2.821 1.00 0.28 C ATOM 812 CG TYR A 52 10.863 2.047 -2.023 1.00 0.29 C ATOM 813 CD1 TYR A 52 11.738 0.966 -2.195 1.00 0.41 C ATOM 814 CD2 TYR A 52 9.815 1.961 -1.103 1.00 0.32 C ATOM 815 CE1 TYR A 52 11.562 -0.201 -1.444 1.00 0.46 C ATOM 816 CE2 TYR A 52 9.638 0.794 -0.352 1.00 0.38 C ATOM 817 CZ TYR A 52 10.510 -0.289 -0.524 1.00 0.41 C ATOM 818 OH TYR A 52 10.337 -1.441 0.214 1.00 0.49 O ATOM 0 H TYR A 52 11.711 5.389 -3.834 1.00 0.25 H new ATOM 0 HA TYR A 52 11.670 4.503 -1.096 1.00 0.26 H new ATOM 0 HB2 TYR A 52 10.108 3.824 -2.958 1.00 0.28 H new ATOM 0 HB3 TYR A 52 11.442 3.076 -3.814 1.00 0.28 H new ATOM 0 HD1 TYR A 52 12.547 1.034 -2.907 1.00 0.41 H new ATOM 0 HD2 TYR A 52 9.142 2.795 -0.972 1.00 0.32 H new ATOM 0 HE1 TYR A 52 12.237 -1.034 -1.574 1.00 0.46 H new ATOM 0 HE2 TYR A 52 8.829 0.728 0.360 1.00 0.38 H new ATOM 0 HH TYR A 52 10.533 -1.258 1.157 1.00 0.49 H new ATOM 828 N CYS A 53 14.185 3.414 -2.899 1.00 0.29 N ATOM 829 CA CYS A 53 15.498 2.716 -2.779 1.00 0.32 C ATOM 830 C CYS A 53 16.360 3.344 -1.674 1.00 0.32 C ATOM 831 O CYS A 53 16.928 2.642 -0.862 1.00 0.37 O ATOM 832 CB CYS A 53 16.155 2.879 -4.152 1.00 0.34 C ATOM 833 SG CYS A 53 17.829 2.189 -4.118 1.00 0.43 S ATOM 0 H CYS A 53 13.987 3.802 -3.821 1.00 0.29 H new ATOM 0 HA CYS A 53 15.380 1.668 -2.504 1.00 0.32 H new ATOM 0 HB2 CYS A 53 15.559 2.374 -4.912 1.00 0.34 H new ATOM 0 HB3 CYS A 53 16.192 3.934 -4.424 1.00 0.34 H new ATOM 0 HG CYS A 53 18.380 2.329 -5.287 1.00 0.43 H new ATOM 839 N GLN A 54 16.473 4.651 -1.634 1.00 0.30 N ATOM 840 CA GLN A 54 17.321 5.291 -0.573 1.00 0.31 C ATOM 841 C GLN A 54 16.582 5.402 0.780 1.00 0.29 C ATOM 842 O GLN A 54 17.186 5.229 1.824 1.00 0.33 O ATOM 843 CB GLN A 54 17.708 6.674 -1.125 1.00 0.34 C ATOM 844 CG GLN A 54 16.466 7.554 -1.323 1.00 0.32 C ATOM 845 CD GLN A 54 16.506 8.744 -0.355 1.00 0.38 C ATOM 846 OE1 GLN A 54 16.945 8.575 0.866 1.00 0.54 O flip ATOM 847 NE2 GLN A 54 16.131 9.842 -0.715 1.00 0.39 N flip ATOM 0 H GLN A 54 16.021 5.297 -2.281 1.00 0.30 H new ATOM 0 HA GLN A 54 18.202 4.685 -0.361 1.00 0.31 H new ATOM 0 HB2 GLN A 54 18.399 7.163 -0.439 1.00 0.34 H new ATOM 0 HB3 GLN A 54 18.231 6.557 -2.074 1.00 0.34 H new ATOM 0 HG2 GLN A 54 16.424 7.913 -2.351 1.00 0.32 H new ATOM 0 HG3 GLN A 54 15.563 6.967 -1.153 1.00 0.32 H new ATOM 0 HE21 GLN A 54 15.788 9.977 -1.666 1.00 0.39 H new ATOM 0 HE22 GLN A 54 16.159 10.629 -0.066 1.00 0.39 H new ATOM 856 N GLN A 55 15.298 5.691 0.787 1.00 0.27 N ATOM 857 CA GLN A 55 14.572 5.815 2.099 1.00 0.26 C ATOM 858 C GLN A 55 14.404 4.444 2.771 1.00 0.27 C ATOM 859 O GLN A 55 14.549 4.325 3.972 1.00 0.30 O ATOM 860 CB GLN A 55 13.207 6.459 1.796 1.00 0.26 C ATOM 861 CG GLN A 55 12.454 5.673 0.718 1.00 0.25 C ATOM 862 CD GLN A 55 11.322 4.861 1.350 1.00 0.29 C ATOM 863 OE1 GLN A 55 11.472 4.317 2.426 1.00 0.37 O ATOM 864 NE2 GLN A 55 10.185 4.753 0.719 1.00 0.32 N ATOM 0 H GLN A 55 14.728 5.844 -0.045 1.00 0.27 H new ATOM 0 HA GLN A 55 15.140 6.430 2.797 1.00 0.26 H new ATOM 0 HB2 GLN A 55 12.609 6.497 2.707 1.00 0.26 H new ATOM 0 HB3 GLN A 55 13.352 7.488 1.466 1.00 0.26 H new ATOM 0 HG2 GLN A 55 12.048 6.359 -0.026 1.00 0.25 H new ATOM 0 HG3 GLN A 55 13.141 5.007 0.196 1.00 0.25 H new ATOM 0 HE21 GLN A 55 10.058 5.209 -0.184 1.00 0.32 H new ATOM 0 HE22 GLN A 55 9.423 4.212 1.129 1.00 0.32 H new ATOM 873 N MET A 56 14.111 3.409 2.017 1.00 0.29 N ATOM 874 CA MET A 56 13.951 2.057 2.640 1.00 0.33 C ATOM 875 C MET A 56 15.321 1.480 3.007 1.00 0.39 C ATOM 876 O MET A 56 15.444 0.724 3.948 1.00 0.47 O ATOM 877 CB MET A 56 13.270 1.189 1.595 1.00 0.37 C ATOM 878 CG MET A 56 11.920 0.720 2.143 1.00 0.50 C ATOM 879 SD MET A 56 12.018 -1.035 2.575 1.00 0.70 S ATOM 880 CE MET A 56 10.635 -1.057 3.742 1.00 1.07 C ATOM 0 H MET A 56 13.977 3.442 1.006 1.00 0.29 H new ATOM 0 HA MET A 56 13.364 2.105 3.557 1.00 0.33 H new ATOM 0 HB2 MET A 56 13.127 1.752 0.672 1.00 0.37 H new ATOM 0 HB3 MET A 56 13.897 0.331 1.351 1.00 0.37 H new ATOM 0 HG2 MET A 56 11.649 1.307 3.021 1.00 0.50 H new ATOM 0 HG3 MET A 56 11.139 0.879 1.399 1.00 0.50 H new ATOM 0 HE1 MET A 56 10.511 -2.064 4.141 1.00 1.07 H new ATOM 0 HE2 MET A 56 10.838 -0.365 4.560 1.00 1.07 H new ATOM 0 HE3 MET A 56 9.722 -0.755 3.229 1.00 1.07 H new ATOM 890 N MET A 57 16.357 1.844 2.285 1.00 0.38 N ATOM 891 CA MET A 57 17.723 1.330 2.619 1.00 0.47 C ATOM 892 C MET A 57 18.064 1.703 4.061 1.00 0.50 C ATOM 893 O MET A 57 18.674 0.941 4.788 1.00 0.58 O ATOM 894 CB MET A 57 18.673 2.049 1.660 1.00 0.50 C ATOM 895 CG MET A 57 18.974 1.145 0.470 1.00 0.53 C ATOM 896 SD MET A 57 20.220 -0.082 0.946 1.00 0.71 S ATOM 897 CE MET A 57 20.577 -0.701 -0.714 1.00 1.70 C ATOM 0 H MET A 57 16.314 2.472 1.483 1.00 0.38 H new ATOM 0 HA MET A 57 17.793 0.246 2.523 1.00 0.47 H new ATOM 0 HB2 MET A 57 18.224 2.981 1.318 1.00 0.50 H new ATOM 0 HB3 MET A 57 19.598 2.310 2.175 1.00 0.50 H new ATOM 0 HG2 MET A 57 18.063 0.645 0.139 1.00 0.53 H new ATOM 0 HG3 MET A 57 19.335 1.739 -0.370 1.00 0.53 H new ATOM 0 HE1 MET A 57 21.335 -1.482 -0.656 1.00 1.70 H new ATOM 0 HE2 MET A 57 19.667 -1.110 -1.153 1.00 1.70 H new ATOM 0 HE3 MET A 57 20.944 0.116 -1.336 1.00 1.70 H new ATOM 907 N GLN A 58 17.661 2.878 4.469 1.00 0.46 N ATOM 908 CA GLN A 58 17.942 3.334 5.869 1.00 0.50 C ATOM 909 C GLN A 58 16.769 2.999 6.809 1.00 0.49 C ATOM 910 O GLN A 58 16.909 3.050 8.016 1.00 0.54 O ATOM 911 CB GLN A 58 18.129 4.848 5.763 1.00 0.53 C ATOM 912 CG GLN A 58 19.586 5.160 5.415 1.00 0.72 C ATOM 913 CD GLN A 58 19.635 6.206 4.297 1.00 1.02 C ATOM 914 OE1 GLN A 58 19.634 5.865 3.131 1.00 1.57 O ATOM 915 NE2 GLN A 58 19.678 7.473 4.608 1.00 1.65 N ATOM 0 H GLN A 58 17.148 3.546 3.894 1.00 0.46 H new ATOM 0 HA GLN A 58 18.818 2.838 6.286 1.00 0.50 H new ATOM 0 HB2 GLN A 58 17.467 5.254 4.999 1.00 0.53 H new ATOM 0 HB3 GLN A 58 17.859 5.325 6.705 1.00 0.53 H new ATOM 0 HG2 GLN A 58 20.110 5.530 6.296 1.00 0.72 H new ATOM 0 HG3 GLN A 58 20.098 4.251 5.099 1.00 0.72 H new ATOM 0 HE21 GLN A 58 19.679 7.758 5.587 1.00 1.65 H new ATOM 0 HE22 GLN A 58 19.711 8.178 3.872 1.00 1.65 H new ATOM 924 N ALA A 59 15.622 2.655 6.270 1.00 0.45 N ATOM 925 CA ALA A 59 14.450 2.316 7.137 1.00 0.48 C ATOM 926 C ALA A 59 14.375 0.799 7.347 1.00 0.50 C ATOM 927 O ALA A 59 14.175 0.323 8.448 1.00 0.65 O ATOM 928 CB ALA A 59 13.228 2.810 6.358 1.00 0.49 C ATOM 0 H ALA A 59 15.448 2.595 5.267 1.00 0.45 H new ATOM 0 HA ALA A 59 14.516 2.773 8.124 1.00 0.48 H new ATOM 0 HB1 ALA A 59 12.323 2.598 6.928 1.00 0.49 H new ATOM 0 HB2 ALA A 59 13.311 3.884 6.194 1.00 0.49 H new ATOM 0 HB3 ALA A 59 13.179 2.299 5.396 1.00 0.49 H new ATOM 934 N ARG A 60 14.537 0.046 6.289 1.00 0.50 N ATOM 935 CA ARG A 60 14.482 -1.441 6.388 1.00 0.56 C ATOM 936 C ARG A 60 15.744 -1.978 7.072 1.00 0.59 C ATOM 937 O ARG A 60 16.832 -1.916 6.527 1.00 0.76 O ATOM 938 CB ARG A 60 14.411 -1.922 4.938 1.00 0.72 C ATOM 939 CG ARG A 60 14.255 -3.445 4.904 1.00 0.81 C ATOM 940 CD ARG A 60 15.502 -4.079 4.278 1.00 0.95 C ATOM 941 NE ARG A 60 16.079 -4.952 5.343 1.00 0.96 N ATOM 942 CZ ARG A 60 16.979 -5.849 5.035 1.00 1.18 C ATOM 943 NH1 ARG A 60 16.605 -7.045 4.649 1.00 1.80 N ATOM 944 NH2 ARG A 60 18.253 -5.551 5.108 1.00 1.80 N ATOM 0 H ARG A 60 14.707 0.405 5.349 1.00 0.50 H new ATOM 0 HA ARG A 60 13.634 -1.787 6.980 1.00 0.56 H new ATOM 0 HB2 ARG A 60 13.571 -1.450 4.429 1.00 0.72 H new ATOM 0 HB3 ARG A 60 15.314 -1.628 4.403 1.00 0.72 H new ATOM 0 HG2 ARG A 60 14.109 -3.828 5.914 1.00 0.81 H new ATOM 0 HG3 ARG A 60 13.370 -3.717 4.329 1.00 0.81 H new ATOM 0 HD2 ARG A 60 15.245 -4.658 3.391 1.00 0.95 H new ATOM 0 HD3 ARG A 60 16.216 -3.317 3.965 1.00 0.95 H new ATOM 0 HE ARG A 60 15.771 -4.849 6.310 1.00 0.96 H new ATOM 0 HH11 ARG A 60 15.613 -7.275 4.589 1.00 1.80 H new ATOM 0 HH12 ARG A 60 17.306 -7.746 4.408 1.00 1.80 H new ATOM 0 HH21 ARG A 60 18.543 -4.619 5.405 1.00 1.80 H new ATOM 0 HH22 ARG A 60 18.955 -6.251 4.868 1.00 1.80 H new ATOM 958 N GLU A 61 15.603 -2.499 8.263 1.00 0.62 N ATOM 959 CA GLU A 61 16.787 -3.041 8.998 1.00 0.79 C ATOM 960 C GLU A 61 16.602 -4.531 9.333 1.00 0.89 C ATOM 961 O GLU A 61 17.562 -5.226 9.605 1.00 1.28 O ATOM 962 CB GLU A 61 16.869 -2.209 10.280 1.00 0.91 C ATOM 963 CG GLU A 61 18.017 -1.201 10.169 1.00 1.10 C ATOM 964 CD GLU A 61 17.547 0.037 9.399 1.00 1.15 C ATOM 965 OE1 GLU A 61 16.786 0.808 9.961 1.00 1.34 O ATOM 966 OE2 GLU A 61 17.957 0.195 8.260 1.00 1.34 O ATOM 0 H GLU A 61 14.716 -2.573 8.761 1.00 0.62 H new ATOM 0 HA GLU A 61 17.696 -2.975 8.401 1.00 0.79 H new ATOM 0 HB2 GLU A 61 15.927 -1.686 10.446 1.00 0.91 H new ATOM 0 HB3 GLU A 61 17.027 -2.861 11.139 1.00 0.91 H new ATOM 0 HG2 GLU A 61 18.359 -0.914 11.163 1.00 1.10 H new ATOM 0 HG3 GLU A 61 18.866 -1.657 9.659 1.00 1.10 H new ATOM 973 N LEU A 62 15.384 -5.029 9.327 1.00 0.88 N ATOM 974 CA LEU A 62 15.163 -6.471 9.658 1.00 1.05 C ATOM 975 C LEU A 62 14.368 -7.181 8.549 1.00 1.04 C ATOM 976 O LEU A 62 14.782 -8.213 8.055 1.00 1.24 O ATOM 977 CB LEU A 62 14.374 -6.458 10.972 1.00 1.20 C ATOM 978 CG LEU A 62 14.474 -7.831 11.646 1.00 1.47 C ATOM 979 CD1 LEU A 62 14.514 -7.658 13.168 1.00 1.75 C ATOM 980 CD2 LEU A 62 13.256 -8.679 11.261 1.00 1.59 C ATOM 0 H LEU A 62 14.540 -4.500 9.108 1.00 0.88 H new ATOM 0 HA LEU A 62 16.103 -7.015 9.748 1.00 1.05 H new ATOM 0 HB2 LEU A 62 14.766 -5.687 11.635 1.00 1.20 H new ATOM 0 HB3 LEU A 62 13.330 -6.212 10.778 1.00 1.20 H new ATOM 0 HG LEU A 62 15.385 -8.329 11.315 1.00 1.47 H new ATOM 0 HD11 LEU A 62 14.585 -8.636 13.644 1.00 1.75 H new ATOM 0 HD12 LEU A 62 15.381 -7.057 13.443 1.00 1.75 H new ATOM 0 HD13 LEU A 62 13.605 -7.158 13.501 1.00 1.75 H new ATOM 0 HD21 LEU A 62 13.327 -9.656 11.740 1.00 1.59 H new ATOM 0 HD22 LEU A 62 12.345 -8.178 11.590 1.00 1.59 H new ATOM 0 HD23 LEU A 62 13.229 -8.807 10.179 1.00 1.59 H new ATOM 992 N GLU A 63 13.230 -6.652 8.162 1.00 0.94 N ATOM 993 CA GLU A 63 12.414 -7.317 7.095 1.00 1.07 C ATOM 994 C GLU A 63 12.361 -6.456 5.825 1.00 0.84 C ATOM 995 O GLU A 63 12.189 -5.253 5.888 1.00 0.75 O ATOM 996 CB GLU A 63 11.015 -7.468 7.702 1.00 1.33 C ATOM 997 CG GLU A 63 10.697 -8.954 7.903 1.00 1.82 C ATOM 998 CD GLU A 63 10.450 -9.616 6.544 1.00 2.10 C ATOM 999 OE1 GLU A 63 9.346 -9.493 6.039 1.00 2.26 O ATOM 1000 OE2 GLU A 63 11.368 -10.235 6.031 1.00 2.36 O ATOM 0 H GLU A 63 12.832 -5.791 8.538 1.00 0.94 H new ATOM 0 HA GLU A 63 12.840 -8.275 6.798 1.00 1.07 H new ATOM 0 HB2 GLU A 63 10.963 -6.943 8.656 1.00 1.33 H new ATOM 0 HB3 GLU A 63 10.273 -7.013 7.047 1.00 1.33 H new ATOM 0 HG2 GLU A 63 11.524 -9.447 8.414 1.00 1.82 H new ATOM 0 HG3 GLU A 63 9.818 -9.065 8.538 1.00 1.82 H new ATOM 1007 N LEU A 64 12.502 -7.072 4.671 1.00 0.97 N ATOM 1008 CA LEU A 64 12.457 -6.301 3.387 1.00 0.84 C ATOM 1009 C LEU A 64 11.050 -6.354 2.775 1.00 0.80 C ATOM 1010 O LEU A 64 10.343 -7.337 2.906 1.00 1.01 O ATOM 1011 CB LEU A 64 13.466 -6.999 2.464 1.00 1.11 C ATOM 1012 CG LEU A 64 13.502 -6.293 1.101 1.00 1.11 C ATOM 1013 CD1 LEU A 64 14.935 -6.292 0.559 1.00 1.49 C ATOM 1014 CD2 LEU A 64 12.586 -7.029 0.116 1.00 1.13 C ATOM 0 H LEU A 64 12.646 -8.076 4.565 1.00 0.97 H new ATOM 0 HA LEU A 64 12.697 -5.248 3.537 1.00 0.84 H new ATOM 0 HB2 LEU A 64 14.457 -6.985 2.917 1.00 1.11 H new ATOM 0 HB3 LEU A 64 13.190 -8.045 2.334 1.00 1.11 H new ATOM 0 HG LEU A 64 13.158 -5.266 1.220 1.00 1.11 H new ATOM 0 HD11 LEU A 64 14.958 -5.790 -0.408 1.00 1.49 H new ATOM 0 HD12 LEU A 64 15.587 -5.766 1.256 1.00 1.49 H new ATOM 0 HD13 LEU A 64 15.281 -7.319 0.443 1.00 1.49 H new ATOM 0 HD21 LEU A 64 12.613 -6.526 -0.851 1.00 1.13 H new ATOM 0 HD22 LEU A 64 12.928 -8.057 0.000 1.00 1.13 H new ATOM 0 HD23 LEU A 64 11.565 -7.027 0.498 1.00 1.13 H new ATOM 1026 N GLU A 65 10.648 -5.304 2.097 1.00 0.65 N ATOM 1027 CA GLU A 65 9.296 -5.283 1.460 1.00 0.69 C ATOM 1028 C GLU A 65 9.431 -5.322 -0.069 1.00 0.68 C ATOM 1029 O GLU A 65 8.839 -6.156 -0.727 1.00 0.88 O ATOM 1030 CB GLU A 65 8.654 -3.969 1.915 1.00 0.69 C ATOM 1031 CG GLU A 65 7.192 -3.918 1.452 1.00 0.86 C ATOM 1032 CD GLU A 65 7.067 -3.036 0.203 1.00 0.81 C ATOM 1033 OE1 GLU A 65 7.451 -1.879 0.272 1.00 0.91 O ATOM 1034 OE2 GLU A 65 6.584 -3.532 -0.801 1.00 0.94 O ATOM 0 H GLU A 65 11.202 -4.459 1.958 1.00 0.65 H new ATOM 0 HA GLU A 65 8.693 -6.144 1.747 1.00 0.69 H new ATOM 0 HB2 GLU A 65 8.704 -3.886 3.001 1.00 0.69 H new ATOM 0 HB3 GLU A 65 9.205 -3.123 1.504 1.00 0.69 H new ATOM 0 HG2 GLU A 65 6.836 -4.925 1.233 1.00 0.86 H new ATOM 0 HG3 GLU A 65 6.563 -3.524 2.250 1.00 0.86 H new ATOM 1041 N HIS A 66 10.208 -4.429 -0.637 1.00 0.59 N ATOM 1042 CA HIS A 66 10.385 -4.416 -2.124 1.00 0.67 C ATOM 1043 C HIS A 66 11.843 -4.719 -2.493 1.00 0.94 C ATOM 1044 O HIS A 66 12.725 -4.097 -1.921 1.00 1.08 O ATOM 1045 CB HIS A 66 10.000 -3.001 -2.565 1.00 0.67 C ATOM 1046 CG HIS A 66 9.114 -3.075 -3.778 1.00 0.60 C ATOM 1047 ND1 HIS A 66 7.845 -3.560 -3.951 1.00 1.14 N flip ATOM 1048 CD2 HIS A 66 9.515 -2.614 -5.021 1.00 1.33 C flip ATOM 1049 CE1 HIS A 66 7.459 -3.405 -5.279 1.00 1.00 C flip ATOM 1050 NE2 HIS A 66 8.502 -2.830 -5.879 1.00 1.14 N flip ATOM 1051 OXT HIS A 66 12.051 -5.569 -3.342 1.00 1.21 O ATOM 0 H HIS A 66 10.727 -3.709 -0.134 1.00 0.59 H new ATOM 0 HA HIS A 66 9.773 -5.173 -2.614 1.00 0.67 H new ATOM 0 HB2 HIS A 66 9.484 -2.485 -1.756 1.00 0.67 H new ATOM 0 HB3 HIS A 66 10.896 -2.423 -2.791 1.00 0.67 H new ATOM 0 HD2 HIS A 66 10.467 -2.163 -5.258 1.00 1.33 H new ATOM 0 HE1 HIS A 66 6.518 -3.689 -5.727 1.00 1.00 H new ATOM 0 HE2 HIS A 66 8.528 -2.584 -6.869 1.00 1.14 H new TER 1059 HIS A 66