USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 521 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 56 HIS : no HE2:sc= -0.435 K(o=-8.8,f=-1.5!) USER MOD Set 1.2: A 59 THR OG1 : rot -71:sc= 1.27 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -9.6! C(o=-8.8!,f=-1.5!) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 1.23 (180deg=0.444) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= 1.51 (180deg=0.956) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= 1.25 (180deg=1.12) USER MOD Single : A 16 MET CE :methyl -162:sc= -0.0798 (180deg=-0.497) USER MOD Single : A 20 ASN : amide:sc= 0.0935 K(o=0.094,f=-3.6!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.96! C(o=-2!,f=-3.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -2.97 K(o=-3,f=-0.7) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 166:sc= -1.89 (180deg=-2.32) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -2.39! K(o=-2.4!,f=-0.093) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -2.67! K(o=-2.7!,f=-0.12) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 58 GLN : amide:sc= -0.915 X(o=-0.92,f=-0.51) USER MOD Single : A 63 GLN : amide:sc= -0.963 K(o=-0.96,f=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 67 ASN : amide:sc= -0.263 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.370 1.819 -5.186 1.00 0.00 N ATOM 2 CA GLY A 1 28.517 2.257 -4.401 1.00 0.00 C ATOM 3 C GLY A 1 29.103 1.093 -3.650 1.00 0.00 C ATOM 4 O GLY A 1 29.620 0.164 -4.275 1.00 0.00 O ATOM 0 H1 GLY A 1 26.608 2.523 -5.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.650 1.718 -6.183 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.033 0.903 -4.827 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.271 2.694 -5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.213 3.036 -3.701 1.00 0.00 H new ATOM 10 N PRO A 2 29.028 1.092 -2.298 1.00 0.00 N ATOM 11 CA PRO A 2 29.492 -0.042 -1.474 1.00 0.00 C ATOM 12 C PRO A 2 28.712 -1.312 -1.810 1.00 0.00 C ATOM 13 O PRO A 2 29.213 -2.433 -1.699 1.00 0.00 O ATOM 14 CB PRO A 2 29.184 0.412 -0.045 1.00 0.00 C ATOM 15 CG PRO A 2 29.155 1.894 -0.136 1.00 0.00 C ATOM 16 CD PRO A 2 28.539 2.201 -1.458 1.00 0.00 C ATOM 0 HA PRO A 2 30.543 -0.281 -1.633 1.00 0.00 H new ATOM 0 HB2 PRO A 2 28.230 0.015 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 2 29.946 0.070 0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 2 28.572 2.326 0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 2 30.160 2.311 -0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.451 2.221 -1.405 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.857 3.171 -1.840 1.00 0.00 H new ATOM 24 N HIS A 3 27.486 -1.109 -2.212 1.00 0.00 N ATOM 25 CA HIS A 3 26.616 -2.149 -2.682 1.00 0.00 C ATOM 26 C HIS A 3 26.054 -1.694 -3.994 1.00 0.00 C ATOM 27 O HIS A 3 26.053 -0.485 -4.279 1.00 0.00 O ATOM 28 CB HIS A 3 25.459 -2.408 -1.712 1.00 0.00 C ATOM 29 CG HIS A 3 25.826 -3.094 -0.432 1.00 0.00 C ATOM 30 ND1 HIS A 3 25.561 -4.416 -0.180 1.00 0.00 N ATOM 31 CD2 HIS A 3 26.411 -2.613 0.690 1.00 0.00 C ATOM 32 CE1 HIS A 3 25.978 -4.699 1.052 1.00 0.00 C ATOM 33 NE2 HIS A 3 26.507 -3.637 1.629 1.00 0.00 N ATOM 0 H HIS A 3 27.053 -0.185 -2.221 1.00 0.00 H new ATOM 0 HA HIS A 3 27.182 -3.076 -2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 3 24.991 -1.454 -1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 3 24.708 -3.010 -2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 3 26.749 -1.597 0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 3 25.894 -5.670 1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 3 26.903 -3.578 2.567 1.00 0.00 H new ATOM 41 N MET A 4 25.599 -2.602 -4.803 1.00 0.00 N ATOM 42 CA MET A 4 24.991 -2.214 -6.045 1.00 0.00 C ATOM 43 C MET A 4 23.504 -2.074 -5.851 1.00 0.00 C ATOM 44 O MET A 4 22.715 -2.922 -6.274 1.00 0.00 O ATOM 45 CB MET A 4 25.338 -3.158 -7.202 1.00 0.00 C ATOM 46 CG MET A 4 24.719 -2.728 -8.520 1.00 0.00 C ATOM 47 SD MET A 4 25.164 -1.038 -8.959 1.00 0.00 S ATOM 48 CE MET A 4 24.079 -0.788 -10.347 1.00 0.00 C ATOM 0 H MET A 4 25.635 -3.607 -4.631 1.00 0.00 H new ATOM 0 HA MET A 4 25.402 -1.248 -6.336 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.421 -3.206 -7.313 1.00 0.00 H new ATOM 0 HB3 MET A 4 24.998 -4.164 -6.958 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.044 -3.405 -9.310 1.00 0.00 H new ATOM 0 HG3 MET A 4 23.634 -2.811 -8.455 1.00 0.00 H new ATOM 0 HE1 MET A 4 24.224 0.216 -10.746 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.304 -1.522 -11.121 1.00 0.00 H new ATOM 0 HE3 MET A 4 23.044 -0.905 -10.026 1.00 0.00 H new ATOM 58 N ASP A 5 23.162 -1.053 -5.099 1.00 0.00 N ATOM 59 CA ASP A 5 21.805 -0.676 -4.752 1.00 0.00 C ATOM 60 C ASP A 5 21.886 0.378 -3.686 1.00 0.00 C ATOM 61 O ASP A 5 22.892 0.462 -2.968 1.00 0.00 O ATOM 62 CB ASP A 5 20.963 -1.853 -4.218 1.00 0.00 C ATOM 63 CG ASP A 5 19.530 -1.455 -3.970 1.00 0.00 C ATOM 64 OD1 ASP A 5 18.862 -1.006 -4.913 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 19.061 -1.557 -2.844 1.00 0.00 O ATOM 0 H ASP A 5 23.857 -0.429 -4.690 1.00 0.00 H new ATOM 0 HA ASP A 5 21.313 -0.320 -5.657 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.993 -2.674 -4.934 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.402 -2.222 -3.291 1.00 0.00 H new ATOM 70 N VAL A 6 20.880 1.186 -3.615 1.00 0.00 N ATOM 71 CA VAL A 6 20.756 2.228 -2.623 1.00 0.00 C ATOM 72 C VAL A 6 19.316 2.672 -2.661 1.00 0.00 C ATOM 73 O VAL A 6 18.933 3.769 -2.233 1.00 0.00 O ATOM 74 CB VAL A 6 21.747 3.394 -2.939 1.00 0.00 C ATOM 75 CG1 VAL A 6 21.393 4.115 -4.242 1.00 0.00 C ATOM 76 CG2 VAL A 6 21.908 4.359 -1.764 1.00 0.00 C ATOM 0 H VAL A 6 20.092 1.146 -4.261 1.00 0.00 H new ATOM 0 HA VAL A 6 21.013 1.879 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 6 22.724 2.936 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 6 22.109 4.917 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.427 3.407 -5.070 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.390 4.535 -4.165 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.607 5.150 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.941 4.798 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.291 3.818 -0.899 1.00 0.00 H new ATOM 86 N HIS A 7 18.487 1.760 -3.085 1.00 0.00 N ATOM 87 CA HIS A 7 17.133 2.113 -3.350 1.00 0.00 C ATOM 88 C HIS A 7 16.174 1.484 -2.382 1.00 0.00 C ATOM 89 O HIS A 7 14.948 1.602 -2.542 1.00 0.00 O ATOM 90 CB HIS A 7 16.735 1.764 -4.776 1.00 0.00 C ATOM 91 CG HIS A 7 17.568 2.425 -5.831 1.00 0.00 C ATOM 92 ND1 HIS A 7 18.334 1.738 -6.747 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.751 3.738 -6.101 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.952 2.628 -7.522 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.631 3.866 -7.172 1.00 0.00 N ATOM 0 H HIS A 7 18.726 0.782 -3.251 1.00 0.00 H new ATOM 0 HA HIS A 7 17.073 3.194 -3.222 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.799 0.683 -4.904 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.692 2.042 -4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 7 17.288 4.557 -5.570 1.00 0.00 H new ATOM 0 HE1 HIS A 7 19.625 2.375 -8.328 1.00 0.00 H new ATOM 0 HE2 HIS A 7 18.960 4.732 -7.599 1.00 0.00 H new ATOM 103 N LYS A 8 16.693 0.880 -1.358 1.00 0.00 N ATOM 104 CA LYS A 8 15.862 0.200 -0.437 1.00 0.00 C ATOM 105 C LYS A 8 15.396 1.108 0.645 1.00 0.00 C ATOM 106 O LYS A 8 16.032 1.307 1.685 1.00 0.00 O ATOM 107 CB LYS A 8 16.431 -1.120 0.041 1.00 0.00 C ATOM 108 CG LYS A 8 16.536 -2.119 -1.095 1.00 0.00 C ATOM 109 CD LYS A 8 16.952 -3.481 -0.617 1.00 0.00 C ATOM 110 CE LYS A 8 17.048 -4.468 -1.773 1.00 0.00 C ATOM 111 NZ LYS A 8 18.095 -4.103 -2.757 1.00 0.00 N1+ ATOM 0 H LYS A 8 17.690 0.849 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 8 14.966 -0.103 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.417 -0.957 0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.798 -1.527 0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.574 -2.192 -1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.257 -1.758 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.916 -3.413 -0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.234 -3.846 0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.258 -5.462 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.084 -4.522 -2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.943 -4.633 -3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.046 -3.083 -2.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.032 -4.336 -2.370 1.00 0.00 H new ATOM 125 N LYS A 9 14.370 1.757 0.281 1.00 0.00 N ATOM 126 CA LYS A 9 13.609 2.660 1.053 1.00 0.00 C ATOM 127 C LYS A 9 12.223 2.284 0.801 1.00 0.00 C ATOM 128 O LYS A 9 11.911 1.853 -0.305 1.00 0.00 O ATOM 129 CB LYS A 9 13.742 4.077 0.513 1.00 0.00 C ATOM 130 CG LYS A 9 15.040 4.801 0.722 1.00 0.00 C ATOM 131 CD LYS A 9 15.093 5.954 -0.260 1.00 0.00 C ATOM 132 CE LYS A 9 16.104 7.006 0.104 1.00 0.00 C ATOM 133 NZ LYS A 9 15.618 7.879 1.193 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.998 1.663 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 9 13.923 2.628 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.550 4.043 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.951 4.678 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.112 5.168 1.746 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.882 4.127 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.325 5.566 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.107 6.415 -0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.034 6.526 0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.331 7.611 -0.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.072 8.812 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.587 7.989 1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.853 7.452 2.112 1.00 0.00 H new ATOM 147 N CYS A 10 11.415 2.388 1.780 1.00 0.00 N ATOM 148 CA CYS A 10 10.014 2.290 1.573 1.00 0.00 C ATOM 149 C CYS A 10 9.657 3.475 0.700 1.00 0.00 C ATOM 150 O CYS A 10 9.852 4.602 1.119 1.00 0.00 O ATOM 151 CB CYS A 10 9.345 2.433 2.904 1.00 0.00 C ATOM 152 SG CYS A 10 7.529 2.387 2.920 1.00 0.00 S ATOM 0 H CYS A 10 11.697 2.543 2.748 1.00 0.00 H new ATOM 0 HA CYS A 10 9.711 1.348 1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.710 1.638 3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.664 3.377 3.345 1.00 0.00 H new ATOM 157 N PRO A 11 9.156 3.267 -0.516 1.00 0.00 N ATOM 158 CA PRO A 11 8.860 4.377 -1.427 1.00 0.00 C ATOM 159 C PRO A 11 7.765 5.301 -0.885 1.00 0.00 C ATOM 160 O PRO A 11 7.484 6.356 -1.453 1.00 0.00 O ATOM 161 CB PRO A 11 8.398 3.695 -2.721 1.00 0.00 C ATOM 162 CG PRO A 11 8.092 2.277 -2.360 1.00 0.00 C ATOM 163 CD PRO A 11 8.871 1.950 -1.120 1.00 0.00 C ATOM 0 HA PRO A 11 9.731 5.017 -1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.518 4.191 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.174 3.743 -3.485 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.024 2.147 -2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.367 1.606 -3.174 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.296 1.317 -0.444 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.789 1.413 -1.356 1.00 0.00 H new ATOM 171 N LEU A 12 7.150 4.891 0.208 1.00 0.00 N ATOM 172 CA LEU A 12 6.080 5.640 0.801 1.00 0.00 C ATOM 173 C LEU A 12 6.562 6.434 2.020 1.00 0.00 C ATOM 174 O LEU A 12 6.573 7.651 1.993 1.00 0.00 O ATOM 175 CB LEU A 12 4.917 4.718 1.195 1.00 0.00 C ATOM 176 CG LEU A 12 4.465 3.675 0.156 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.442 4.226 -1.270 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.253 2.382 0.243 1.00 0.00 C ATOM 0 H LEU A 12 7.384 4.030 0.702 1.00 0.00 H new ATOM 0 HA LEU A 12 5.725 6.348 0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.199 4.189 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.059 5.343 1.442 1.00 0.00 H new ATOM 0 HG LEU A 12 3.434 3.436 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.116 3.445 -1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.752 5.068 -1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.442 4.559 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.892 1.684 -0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.310 2.588 0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.125 1.944 1.233 1.00 0.00 H new ATOM 190 N CYS A 13 6.997 5.742 3.076 1.00 0.00 N ATOM 191 CA CYS A 13 7.376 6.451 4.309 1.00 0.00 C ATOM 192 C CYS A 13 8.871 6.739 4.344 1.00 0.00 C ATOM 193 O CYS A 13 9.359 7.536 5.151 1.00 0.00 O ATOM 194 CB CYS A 13 6.969 5.652 5.548 1.00 0.00 C ATOM 195 SG CYS A 13 7.976 4.188 5.921 1.00 0.00 S ATOM 0 H CYS A 13 7.095 4.727 3.109 1.00 0.00 H new ATOM 0 HA CYS A 13 6.842 7.401 4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.999 6.318 6.411 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.933 5.334 5.426 1.00 0.00 H new ATOM 200 N GLU A 14 9.572 6.077 3.465 1.00 0.00 N ATOM 201 CA GLU A 14 11.016 6.150 3.333 1.00 0.00 C ATOM 202 C GLU A 14 11.787 5.608 4.510 1.00 0.00 C ATOM 203 O GLU A 14 12.832 6.145 4.868 1.00 0.00 O ATOM 204 CB GLU A 14 11.532 7.506 2.876 1.00 0.00 C ATOM 205 CG GLU A 14 11.219 7.805 1.432 1.00 0.00 C ATOM 206 CD GLU A 14 11.934 9.019 0.951 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.167 8.949 0.721 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 11.305 10.076 0.805 1.00 0.00 O ATOM 0 H GLU A 14 9.143 5.444 2.790 1.00 0.00 H new ATOM 0 HA GLU A 14 11.222 5.460 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.097 8.283 3.504 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.611 7.545 3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.498 6.951 0.815 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.145 7.946 1.315 1.00 0.00 H new ATOM 215 N LEU A 15 11.284 4.550 5.115 1.00 0.00 N ATOM 216 CA LEU A 15 12.088 3.815 6.069 1.00 0.00 C ATOM 217 C LEU A 15 13.251 3.238 5.265 1.00 0.00 C ATOM 218 O LEU A 15 13.032 2.709 4.158 1.00 0.00 O ATOM 219 CB LEU A 15 11.293 2.672 6.711 1.00 0.00 C ATOM 220 CG LEU A 15 12.013 1.935 7.849 1.00 0.00 C ATOM 221 CD1 LEU A 15 12.168 2.826 9.054 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.286 0.679 8.231 1.00 0.00 C ATOM 0 H LEU A 15 10.343 4.186 4.967 1.00 0.00 H new ATOM 0 HA LEU A 15 12.418 4.466 6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.356 3.074 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.036 1.949 5.936 1.00 0.00 H new ATOM 0 HG LEU A 15 13.003 1.662 7.485 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.681 2.281 9.846 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.751 3.706 8.783 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.184 3.137 9.406 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.821 0.180 9.039 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.278 0.929 8.563 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.230 0.015 7.369 1.00 0.00 H new ATOM 234 N MET A 16 14.448 3.379 5.758 1.00 0.00 N ATOM 235 CA MET A 16 15.605 2.970 5.030 1.00 0.00 C ATOM 236 C MET A 16 15.954 1.540 5.360 1.00 0.00 C ATOM 237 O MET A 16 15.877 1.134 6.518 1.00 0.00 O ATOM 238 CB MET A 16 16.774 3.888 5.367 1.00 0.00 C ATOM 239 CG MET A 16 18.013 3.569 4.581 1.00 0.00 C ATOM 240 SD MET A 16 19.401 4.678 4.912 1.00 0.00 S ATOM 241 CE MET A 16 18.740 6.252 4.354 1.00 0.00 C ATOM 0 H MET A 16 14.645 3.781 6.675 1.00 0.00 H new ATOM 0 HA MET A 16 15.394 3.036 3.963 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.485 4.921 5.176 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.995 3.810 6.432 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.318 2.546 4.803 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.776 3.608 3.518 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.558 6.954 4.194 1.00 0.00 H new ATOM 0 HE2 MET A 16 18.197 6.108 3.420 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.063 6.651 5.109 1.00 0.00 H new ATOM 251 N PHE A 17 16.326 0.778 4.358 1.00 0.00 N ATOM 252 CA PHE A 17 16.712 -0.585 4.561 1.00 0.00 C ATOM 253 C PHE A 17 18.099 -0.764 3.974 1.00 0.00 C ATOM 254 O PHE A 17 18.532 0.079 3.176 1.00 0.00 O ATOM 255 CB PHE A 17 15.720 -1.527 3.855 1.00 0.00 C ATOM 256 CG PHE A 17 14.287 -1.366 4.283 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.855 -1.846 5.507 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.372 -0.738 3.454 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.537 -1.705 5.896 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.054 -0.591 3.838 1.00 0.00 C ATOM 261 CZ PHE A 17 11.636 -1.076 5.059 1.00 0.00 C ATOM 0 H PHE A 17 16.367 1.090 3.388 1.00 0.00 H new ATOM 0 HA PHE A 17 16.712 -0.825 5.624 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.785 -1.361 2.780 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.026 -2.557 4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.556 -2.336 6.166 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.694 -0.359 2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.212 -2.086 6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.352 -0.097 3.183 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.605 -0.964 5.361 1.00 0.00 H new ATOM 271 N PRO A 18 18.854 -1.794 4.395 1.00 0.00 N ATOM 272 CA PRO A 18 20.148 -2.113 3.785 1.00 0.00 C ATOM 273 C PRO A 18 19.982 -2.401 2.283 1.00 0.00 C ATOM 274 O PRO A 18 18.938 -2.896 1.863 1.00 0.00 O ATOM 275 CB PRO A 18 20.577 -3.393 4.510 1.00 0.00 C ATOM 276 CG PRO A 18 19.863 -3.350 5.807 1.00 0.00 C ATOM 277 CD PRO A 18 18.548 -2.690 5.532 1.00 0.00 C ATOM 0 HA PRO A 18 20.867 -1.299 3.873 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.306 -4.281 3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.657 -3.423 4.654 1.00 0.00 H new ATOM 0 HG2 PRO A 18 19.720 -4.354 6.207 1.00 0.00 H new ATOM 0 HG3 PRO A 18 20.433 -2.790 6.548 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.778 -3.417 5.276 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.187 -2.134 6.397 1.00 0.00 H new ATOM 285 N PRO A 19 20.996 -2.127 1.453 1.00 0.00 N ATOM 286 CA PRO A 19 20.915 -2.355 -0.006 1.00 0.00 C ATOM 287 C PRO A 19 20.799 -3.824 -0.381 1.00 0.00 C ATOM 288 O PRO A 19 20.520 -4.165 -1.527 1.00 0.00 O ATOM 289 CB PRO A 19 22.214 -1.763 -0.549 1.00 0.00 C ATOM 290 CG PRO A 19 22.747 -0.909 0.549 1.00 0.00 C ATOM 291 CD PRO A 19 22.294 -1.542 1.829 1.00 0.00 C ATOM 0 HA PRO A 19 20.018 -1.896 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 19 22.922 -2.547 -0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.033 -1.177 -1.450 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.835 -0.854 0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 19 22.372 0.111 0.465 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.995 -2.300 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.192 -0.810 2.630 1.00 0.00 H new ATOM 299 N ASN A 20 20.985 -4.686 0.572 1.00 0.00 N ATOM 300 CA ASN A 20 20.868 -6.099 0.324 1.00 0.00 C ATOM 301 C ASN A 20 19.704 -6.684 1.123 1.00 0.00 C ATOM 302 O ASN A 20 19.621 -7.900 1.321 1.00 0.00 O ATOM 303 CB ASN A 20 22.176 -6.849 0.658 1.00 0.00 C ATOM 304 CG ASN A 20 22.550 -6.813 2.141 1.00 0.00 C ATOM 305 OD1 ASN A 20 22.254 -5.854 2.862 1.00 0.00 O ATOM 306 ND2 ASN A 20 23.192 -7.846 2.606 1.00 0.00 N ATOM 0 H ASN A 20 21.219 -4.439 1.533 1.00 0.00 H new ATOM 0 HA ASN A 20 20.673 -6.231 -0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.078 -7.888 0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.990 -6.415 0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.464 -7.878 3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.423 -8.624 1.988 1.00 0.00 H new ATOM 313 N TYR A 21 18.794 -5.815 1.572 1.00 0.00 N ATOM 314 CA TYR A 21 17.668 -6.208 2.330 1.00 0.00 C ATOM 315 C TYR A 21 16.743 -7.098 1.541 1.00 0.00 C ATOM 316 O TYR A 21 16.636 -7.007 0.314 1.00 0.00 O ATOM 317 CB TYR A 21 16.939 -4.977 2.839 1.00 0.00 C ATOM 318 CG TYR A 21 15.819 -5.248 3.776 1.00 0.00 C ATOM 319 CD1 TYR A 21 16.090 -5.644 5.049 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.505 -5.101 3.386 1.00 0.00 C ATOM 321 CE1 TYR A 21 15.082 -5.902 5.951 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.471 -5.352 4.271 1.00 0.00 C ATOM 323 CZ TYR A 21 13.769 -5.757 5.559 1.00 0.00 C ATOM 324 OH TYR A 21 12.757 -6.012 6.457 1.00 0.00 O ATOM 0 H TYR A 21 18.846 -4.811 1.401 1.00 0.00 H new ATOM 0 HA TYR A 21 18.017 -6.793 3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.659 -4.328 3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.550 -4.425 1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.118 -5.759 5.359 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.280 -4.786 2.378 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.319 -6.215 6.957 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.444 -5.233 3.959 1.00 0.00 H new ATOM 0 HH TYR A 21 11.890 -5.862 6.025 1.00 0.00 H new ATOM 334 N ASP A 22 16.114 -7.930 2.279 1.00 0.00 N ATOM 335 CA ASP A 22 15.182 -8.935 1.817 1.00 0.00 C ATOM 336 C ASP A 22 13.992 -8.331 1.131 1.00 0.00 C ATOM 337 O ASP A 22 13.130 -7.721 1.765 1.00 0.00 O ATOM 338 CB ASP A 22 14.742 -9.832 2.982 1.00 0.00 C ATOM 339 CG ASP A 22 15.852 -10.735 3.466 1.00 0.00 C ATOM 340 OD1 ASP A 22 16.740 -10.260 4.206 1.00 0.00 O ATOM 341 OD2 ASP A 22 15.864 -11.939 3.121 1.00 0.00 O1- ATOM 0 H ASP A 22 16.231 -7.944 3.292 1.00 0.00 H new ATOM 0 HA ASP A 22 15.700 -9.545 1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.399 -9.208 3.807 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.894 -10.440 2.668 1.00 0.00 H new ATOM 346 N GLN A 23 13.962 -8.517 -0.160 1.00 0.00 N ATOM 347 CA GLN A 23 12.924 -8.033 -1.042 1.00 0.00 C ATOM 348 C GLN A 23 11.538 -8.468 -0.633 1.00 0.00 C ATOM 349 O GLN A 23 10.600 -7.679 -0.705 1.00 0.00 O ATOM 350 CB GLN A 23 13.198 -8.478 -2.458 1.00 0.00 C ATOM 351 CG GLN A 23 14.238 -7.649 -3.178 1.00 0.00 C ATOM 352 CD GLN A 23 13.825 -6.194 -3.288 1.00 0.00 C ATOM 353 OE1 GLN A 23 14.145 -5.380 -2.434 1.00 0.00 O ATOM 354 NE2 GLN A 23 13.085 -5.873 -4.313 1.00 0.00 N ATOM 0 H GLN A 23 14.691 -9.033 -0.653 1.00 0.00 H new ATOM 0 HA GLN A 23 12.946 -6.945 -0.974 1.00 0.00 H new ATOM 0 HB2 GLN A 23 13.525 -9.518 -2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.267 -8.444 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 23 15.188 -7.718 -2.648 1.00 0.00 H new ATOM 0 HG3 GLN A 23 14.400 -8.057 -4.176 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.838 -6.580 -5.005 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.753 -4.915 -4.422 1.00 0.00 H new ATOM 363 N SER A 24 11.405 -9.700 -0.184 1.00 0.00 N ATOM 364 CA SER A 24 10.115 -10.203 0.221 1.00 0.00 C ATOM 365 C SER A 24 9.608 -9.391 1.406 1.00 0.00 C ATOM 366 O SER A 24 8.499 -8.888 1.392 1.00 0.00 O ATOM 367 CB SER A 24 10.209 -11.685 0.570 1.00 0.00 C ATOM 368 OG SER A 24 10.761 -12.424 -0.519 1.00 0.00 O ATOM 0 H SER A 24 12.172 -10.366 -0.092 1.00 0.00 H new ATOM 0 HA SER A 24 9.408 -10.101 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.829 -11.817 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.219 -12.070 0.813 1.00 0.00 H new ATOM 0 HG SER A 24 10.815 -13.372 -0.277 1.00 0.00 H new ATOM 374 N LYS A 25 10.489 -9.185 2.370 1.00 0.00 N ATOM 375 CA LYS A 25 10.190 -8.437 3.578 1.00 0.00 C ATOM 376 C LYS A 25 9.929 -6.961 3.248 1.00 0.00 C ATOM 377 O LYS A 25 9.135 -6.292 3.913 1.00 0.00 O ATOM 378 CB LYS A 25 11.357 -8.571 4.558 1.00 0.00 C ATOM 379 CG LYS A 25 11.624 -9.996 5.048 1.00 0.00 C ATOM 380 CD LYS A 25 10.433 -10.609 5.800 1.00 0.00 C ATOM 381 CE LYS A 25 10.110 -9.860 7.087 1.00 0.00 C ATOM 382 NZ LYS A 25 9.002 -10.499 7.832 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.445 -9.538 2.335 1.00 0.00 H new ATOM 0 HA LYS A 25 9.288 -8.842 4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.260 -8.191 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.162 -7.935 5.422 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.870 -10.627 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.496 -9.991 5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.557 -10.606 5.151 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.652 -11.651 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.998 -9.822 7.718 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.843 -8.830 6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.812 -9.960 8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.148 -10.513 7.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.267 -11.474 8.080 1.00 0.00 H new ATOM 396 N PHE A 26 10.588 -6.491 2.210 1.00 0.00 N ATOM 397 CA PHE A 26 10.454 -5.142 1.711 1.00 0.00 C ATOM 398 C PHE A 26 9.049 -4.927 1.173 1.00 0.00 C ATOM 399 O PHE A 26 8.368 -3.996 1.572 1.00 0.00 O ATOM 400 CB PHE A 26 11.508 -4.898 0.617 1.00 0.00 C ATOM 401 CG PHE A 26 11.395 -3.587 -0.099 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.736 -2.408 0.527 1.00 0.00 C ATOM 403 CD2 PHE A 26 10.948 -3.543 -1.412 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.631 -1.206 -0.135 1.00 0.00 C ATOM 405 CE2 PHE A 26 10.841 -2.345 -2.080 1.00 0.00 C ATOM 406 CZ PHE A 26 11.183 -1.172 -1.444 1.00 0.00 C ATOM 0 H PHE A 26 11.250 -7.054 1.676 1.00 0.00 H new ATOM 0 HA PHE A 26 10.619 -4.430 2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.498 -4.963 1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.439 -5.701 -0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.089 -2.427 1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 26 10.681 -4.460 -1.916 1.00 0.00 H new ATOM 0 HE1 PHE A 26 11.899 -0.288 0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 26 10.490 -2.324 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.102 -0.229 -1.965 1.00 0.00 H new ATOM 416 N GLU A 27 8.610 -5.825 0.304 1.00 0.00 N ATOM 417 CA GLU A 27 7.284 -5.757 -0.293 1.00 0.00 C ATOM 418 C GLU A 27 6.210 -5.883 0.767 1.00 0.00 C ATOM 419 O GLU A 27 5.185 -5.238 0.675 1.00 0.00 O ATOM 420 CB GLU A 27 7.102 -6.817 -1.357 1.00 0.00 C ATOM 421 CG GLU A 27 8.093 -6.718 -2.489 1.00 0.00 C ATOM 422 CD GLU A 27 7.844 -7.749 -3.542 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.032 -8.951 -3.267 1.00 0.00 O ATOM 424 OE2 GLU A 27 7.480 -7.381 -4.676 1.00 0.00 O1- ATOM 0 H GLU A 27 9.164 -6.623 -0.008 1.00 0.00 H new ATOM 0 HA GLU A 27 7.189 -4.782 -0.771 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.189 -7.801 -0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.093 -6.743 -1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.037 -5.724 -2.934 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.104 -6.836 -2.098 1.00 0.00 H new ATOM 431 N GLU A 28 6.484 -6.682 1.797 1.00 0.00 N ATOM 432 CA GLU A 28 5.582 -6.824 2.961 1.00 0.00 C ATOM 433 C GLU A 28 5.415 -5.493 3.630 1.00 0.00 C ATOM 434 O GLU A 28 4.368 -5.195 4.211 1.00 0.00 O ATOM 435 CB GLU A 28 6.142 -7.819 3.983 1.00 0.00 C ATOM 436 CG GLU A 28 6.411 -9.224 3.481 1.00 0.00 C ATOM 437 CD GLU A 28 5.184 -10.046 3.269 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.708 -10.668 4.239 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 4.697 -10.128 2.142 1.00 0.00 O ATOM 0 H GLU A 28 7.329 -7.250 1.858 1.00 0.00 H new ATOM 0 HA GLU A 28 4.623 -7.195 2.599 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.073 -7.414 4.379 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.442 -7.882 4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.960 -9.163 2.541 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.057 -9.735 4.195 1.00 0.00 H new ATOM 446 N HIS A 29 6.419 -4.697 3.559 1.00 0.00 N ATOM 447 CA HIS A 29 6.334 -3.430 4.163 1.00 0.00 C ATOM 448 C HIS A 29 5.677 -2.434 3.205 1.00 0.00 C ATOM 449 O HIS A 29 4.879 -1.609 3.625 1.00 0.00 O ATOM 450 CB HIS A 29 7.699 -2.973 4.701 1.00 0.00 C ATOM 451 CG HIS A 29 7.776 -1.592 5.309 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.988 -1.354 6.655 1.00 0.00 N ATOM 453 CD2 HIS A 29 7.834 -0.413 4.727 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.173 -0.022 6.819 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.091 0.616 5.660 1.00 0.00 N ATOM 0 H HIS A 29 7.301 -4.903 3.091 1.00 0.00 H new ATOM 0 HA HIS A 29 5.689 -3.489 5.040 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.023 -3.692 5.454 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.418 -3.022 3.883 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.002 -2.057 7.394 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.702 -0.252 3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.362 0.457 7.768 1.00 0.00 H new ATOM 463 N VAL A 30 5.985 -2.547 1.926 1.00 0.00 N ATOM 464 CA VAL A 30 5.380 -1.669 0.917 1.00 0.00 C ATOM 465 C VAL A 30 3.877 -1.900 0.882 1.00 0.00 C ATOM 466 O VAL A 30 3.110 -0.946 0.918 1.00 0.00 O ATOM 467 CB VAL A 30 6.012 -1.872 -0.497 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.479 -0.858 -1.486 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.522 -1.759 -0.430 1.00 0.00 C ATOM 0 H VAL A 30 6.645 -3.230 1.554 1.00 0.00 H new ATOM 0 HA VAL A 30 5.581 -0.636 1.200 1.00 0.00 H new ATOM 0 HB VAL A 30 5.738 -2.871 -0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.937 -1.025 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.398 -0.966 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.718 0.148 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.942 -1.904 -1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.797 -0.771 -0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.914 -2.521 0.244 1.00 0.00 H new ATOM 479 N GLU A 31 3.466 -3.165 0.934 1.00 0.00 N ATOM 480 CA GLU A 31 2.051 -3.511 0.906 1.00 0.00 C ATOM 481 C GLU A 31 1.338 -3.021 2.171 1.00 0.00 C ATOM 482 O GLU A 31 0.124 -2.843 2.171 1.00 0.00 O ATOM 483 CB GLU A 31 1.830 -5.022 0.755 1.00 0.00 C ATOM 484 CG GLU A 31 2.152 -5.844 1.982 1.00 0.00 C ATOM 485 CD GLU A 31 1.725 -7.271 1.821 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.140 -7.916 0.845 1.00 0.00 O ATOM 487 OE2 GLU A 31 0.936 -7.773 2.658 1.00 0.00 O1- ATOM 0 H GLU A 31 4.095 -3.966 0.996 1.00 0.00 H new ATOM 0 HA GLU A 31 1.628 -3.012 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.789 -5.196 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.440 -5.381 -0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.224 -5.805 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.655 -5.411 2.850 1.00 0.00 H new ATOM 494 N SER A 32 2.099 -2.815 3.243 1.00 0.00 N ATOM 495 CA SER A 32 1.549 -2.331 4.492 1.00 0.00 C ATOM 496 C SER A 32 1.079 -0.889 4.309 1.00 0.00 C ATOM 497 O SER A 32 0.161 -0.415 4.997 1.00 0.00 O ATOM 498 CB SER A 32 2.602 -2.435 5.616 1.00 0.00 C ATOM 499 OG SER A 32 2.098 -1.993 6.873 1.00 0.00 O ATOM 0 H SER A 32 3.105 -2.979 3.264 1.00 0.00 H new ATOM 0 HA SER A 32 0.695 -2.945 4.780 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.935 -3.469 5.704 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.476 -1.841 5.348 1.00 0.00 H new ATOM 0 HG SER A 32 2.797 -2.078 7.554 1.00 0.00 H new ATOM 505 N HIS A 33 1.715 -0.192 3.397 1.00 0.00 N ATOM 506 CA HIS A 33 1.340 1.166 3.077 1.00 0.00 C ATOM 507 C HIS A 33 0.195 1.235 2.087 1.00 0.00 C ATOM 508 O HIS A 33 -0.597 2.187 2.105 1.00 0.00 O ATOM 509 CB HIS A 33 2.538 1.938 2.601 1.00 0.00 C ATOM 510 CG HIS A 33 3.518 2.193 3.703 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.618 3.374 4.386 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.382 1.347 4.297 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.528 3.208 5.360 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.028 1.981 5.342 1.00 0.00 N ATOM 0 H HIS A 33 2.504 -0.548 2.858 1.00 0.00 H new ATOM 0 HA HIS A 33 0.972 1.631 3.992 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.030 1.386 1.800 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.212 2.889 2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.546 0.322 4.000 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.815 3.974 6.065 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.735 1.589 5.964 1.00 0.00 H new ATOM 522 N TRP A 34 0.121 0.255 1.212 1.00 0.00 N ATOM 523 CA TRP A 34 -0.936 0.116 0.304 1.00 0.00 C ATOM 524 C TRP A 34 -2.222 -0.133 1.082 1.00 0.00 C ATOM 525 O TRP A 34 -2.324 -1.074 1.877 1.00 0.00 O ATOM 526 CB TRP A 34 -0.631 -1.059 -0.561 1.00 0.00 C ATOM 527 CG TRP A 34 0.536 -0.978 -1.418 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.539 -0.100 -1.427 1.00 0.00 C ATOM 529 CD2 TRP A 34 0.820 -1.916 -2.374 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.383 -0.422 -2.399 1.00 0.00 N ATOM 531 CE2 TRP A 34 1.971 -1.553 -3.008 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.163 -3.006 -2.738 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.513 -2.292 -4.057 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.651 -3.789 -3.764 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.832 -3.421 -4.426 1.00 0.00 C ATOM 0 H TRP A 34 0.829 -0.475 1.131 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.057 1.012 -0.304 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.514 -1.930 0.084 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.499 -1.245 -1.193 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.647 0.737 -0.753 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.219 0.107 -2.648 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.752 -3.281 -2.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.423 -1.990 -4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.124 -4.685 -4.057 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.207 -4.033 -5.233 1.00 0.00 H new ATOM 546 N LYS A 35 -3.160 0.713 0.856 1.00 0.00 N ATOM 547 CA LYS A 35 -4.410 0.731 1.556 1.00 0.00 C ATOM 548 C LYS A 35 -5.284 -0.407 1.169 1.00 0.00 C ATOM 549 O LYS A 35 -5.886 -0.437 0.125 1.00 0.00 O ATOM 550 CB LYS A 35 -5.105 2.084 1.433 1.00 0.00 C ATOM 551 CG LYS A 35 -4.297 3.260 1.981 1.00 0.00 C ATOM 552 CD LYS A 35 -4.011 3.088 3.463 1.00 0.00 C ATOM 553 CE LYS A 35 -3.235 4.264 4.031 1.00 0.00 C ATOM 554 NZ LYS A 35 -2.996 4.107 5.481 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.083 1.446 0.151 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.192 0.593 2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.328 2.270 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.059 2.038 1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.358 3.345 1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.845 4.188 1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.951 2.978 4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.445 2.170 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.281 4.356 3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.787 5.187 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.464 4.927 5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.907 4.044 5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.448 3.239 5.651 1.00 0.00 H new ATOM 568 N VAL A 36 -5.340 -1.313 2.048 1.00 0.00 N ATOM 569 CA VAL A 36 -6.036 -2.541 1.865 1.00 0.00 C ATOM 570 C VAL A 36 -7.461 -2.496 2.422 1.00 0.00 C ATOM 571 O VAL A 36 -7.694 -2.136 3.577 1.00 0.00 O ATOM 572 CB VAL A 36 -5.214 -3.700 2.502 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.956 -3.473 3.977 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.826 -5.070 2.229 1.00 0.00 C ATOM 0 H VAL A 36 -4.889 -1.232 2.959 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.138 -2.717 0.794 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.242 -3.695 2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.380 -4.307 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.396 -2.547 4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.906 -3.401 4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.213 -5.842 2.695 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.834 -5.107 2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.869 -5.242 1.153 1.00 0.00 H new ATOM 584 N CYS A 37 -8.409 -2.810 1.571 1.00 0.00 N ATOM 585 CA CYS A 37 -9.767 -2.930 1.964 1.00 0.00 C ATOM 586 C CYS A 37 -9.886 -4.308 2.568 1.00 0.00 C ATOM 587 O CYS A 37 -9.609 -5.284 1.882 1.00 0.00 O ATOM 588 CB CYS A 37 -10.663 -2.834 0.728 1.00 0.00 C ATOM 589 SG CYS A 37 -12.471 -2.982 1.027 1.00 0.00 S ATOM 0 H CYS A 37 -8.244 -2.988 0.580 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.066 -2.149 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.473 -1.878 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.366 -3.614 0.027 1.00 0.00 H new ATOM 594 N PRO A 38 -10.321 -4.429 3.820 1.00 0.00 N ATOM 595 CA PRO A 38 -10.397 -5.728 4.508 1.00 0.00 C ATOM 596 C PRO A 38 -11.383 -6.657 3.806 1.00 0.00 C ATOM 597 O PRO A 38 -11.251 -7.871 3.818 1.00 0.00 O ATOM 598 CB PRO A 38 -10.935 -5.389 5.909 1.00 0.00 C ATOM 599 CG PRO A 38 -10.944 -3.899 6.025 1.00 0.00 C ATOM 600 CD PRO A 38 -10.803 -3.323 4.645 1.00 0.00 C ATOM 0 HA PRO A 38 -9.431 -6.233 4.525 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.938 -5.792 6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.306 -5.832 6.681 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.871 -3.559 6.487 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.127 -3.562 6.663 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.756 -2.942 4.277 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.102 -2.489 4.635 1.00 0.00 H new ATOM 608 N MET A 39 -12.320 -6.038 3.131 1.00 0.00 N ATOM 609 CA MET A 39 -13.432 -6.708 2.508 1.00 0.00 C ATOM 610 C MET A 39 -13.245 -6.917 1.007 1.00 0.00 C ATOM 611 O MET A 39 -14.032 -7.607 0.368 1.00 0.00 O ATOM 612 CB MET A 39 -14.659 -5.898 2.810 1.00 0.00 C ATOM 613 CG MET A 39 -15.015 -5.953 4.293 1.00 0.00 C ATOM 614 SD MET A 39 -15.930 -4.533 4.890 1.00 0.00 S ATOM 615 CE MET A 39 -14.692 -3.258 4.696 1.00 0.00 C ATOM 0 H MET A 39 -12.329 -5.027 2.997 1.00 0.00 H new ATOM 0 HA MET A 39 -13.522 -7.716 2.913 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.495 -4.862 2.512 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.496 -6.270 2.220 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.602 -6.852 4.480 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.096 -6.046 4.871 1.00 0.00 H new ATOM 0 HE1 MET A 39 -15.162 -2.278 4.783 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.933 -3.366 5.471 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.225 -3.351 3.716 1.00 0.00 H new ATOM 625 N CYS A 40 -12.241 -6.300 0.435 1.00 0.00 N ATOM 626 CA CYS A 40 -11.926 -6.554 -0.959 1.00 0.00 C ATOM 627 C CYS A 40 -10.624 -7.312 -1.057 1.00 0.00 C ATOM 628 O CYS A 40 -10.385 -8.034 -2.019 1.00 0.00 O ATOM 629 CB CYS A 40 -11.818 -5.262 -1.738 1.00 0.00 C ATOM 630 SG CYS A 40 -13.300 -4.499 -2.257 1.00 0.00 S ATOM 0 H CYS A 40 -11.632 -5.627 0.900 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.733 -7.148 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.269 -4.546 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.212 -5.454 -2.623 1.00 0.00 H new ATOM 635 N SER A 41 -9.787 -7.124 -0.033 1.00 0.00 N ATOM 636 CA SER A 41 -8.460 -7.691 0.051 1.00 0.00 C ATOM 637 C SER A 41 -7.572 -7.089 -1.041 1.00 0.00 C ATOM 638 O SER A 41 -6.543 -7.639 -1.418 1.00 0.00 O ATOM 639 CB SER A 41 -8.524 -9.217 -0.004 1.00 0.00 C ATOM 640 OG SER A 41 -9.376 -9.712 1.038 1.00 0.00 O ATOM 0 H SER A 41 -10.031 -6.555 0.778 1.00 0.00 H new ATOM 0 HA SER A 41 -8.009 -7.438 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.900 -9.538 -0.975 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.523 -9.635 0.104 1.00 0.00 H new ATOM 0 HG SER A 41 -9.412 -10.690 0.994 1.00 0.00 H new ATOM 646 N GLU A 42 -7.959 -5.898 -1.481 1.00 0.00 N ATOM 647 CA GLU A 42 -7.305 -5.185 -2.455 1.00 0.00 C ATOM 648 C GLU A 42 -6.701 -4.035 -1.819 1.00 0.00 C ATOM 649 O GLU A 42 -7.294 -3.376 -0.949 1.00 0.00 O ATOM 650 CB GLU A 42 -8.248 -4.764 -3.537 1.00 0.00 C ATOM 651 CG GLU A 42 -8.679 -5.904 -4.401 1.00 0.00 C ATOM 652 CD GLU A 42 -9.616 -5.479 -5.496 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.803 -5.257 -5.219 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -9.175 -5.358 -6.663 1.00 0.00 O ATOM 0 H GLU A 42 -8.785 -5.420 -1.120 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.541 -5.803 -2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.127 -4.301 -3.088 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.769 -4.005 -4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.800 -6.373 -4.842 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.166 -6.659 -3.784 1.00 0.00 H new ATOM 661 N GLN A 43 -5.549 -3.853 -2.200 1.00 0.00 N ATOM 662 CA GLN A 43 -4.688 -2.850 -1.697 1.00 0.00 C ATOM 663 C GLN A 43 -4.546 -1.764 -2.728 1.00 0.00 C ATOM 664 O GLN A 43 -4.174 -2.010 -3.883 1.00 0.00 O ATOM 665 CB GLN A 43 -3.362 -3.526 -1.439 1.00 0.00 C ATOM 666 CG GLN A 43 -3.484 -4.679 -0.465 1.00 0.00 C ATOM 667 CD GLN A 43 -2.177 -5.299 -0.055 1.00 0.00 C ATOM 668 OE1 GLN A 43 -2.048 -5.795 1.061 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.233 -5.316 -0.928 1.00 0.00 N ATOM 0 H GLN A 43 -5.115 -4.425 -2.925 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.069 -2.394 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.954 -3.891 -2.381 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.655 -2.795 -1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.000 -4.328 0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.111 -5.450 -0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.379 -4.893 -1.845 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.339 -5.752 -0.704 1.00 0.00 H new ATOM 678 N PHE A 44 -4.827 -0.591 -2.300 1.00 0.00 N ATOM 679 CA PHE A 44 -4.784 0.592 -3.095 1.00 0.00 C ATOM 680 C PHE A 44 -3.443 1.243 -2.934 1.00 0.00 C ATOM 681 O PHE A 44 -2.805 1.073 -1.899 1.00 0.00 O ATOM 682 CB PHE A 44 -5.894 1.550 -2.639 1.00 0.00 C ATOM 683 CG PHE A 44 -7.292 1.104 -3.004 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.925 0.088 -2.295 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.966 1.685 -4.063 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.195 -0.327 -2.635 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.235 1.269 -4.409 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.850 0.264 -3.694 1.00 0.00 C ATOM 0 H PHE A 44 -5.109 -0.413 -1.336 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.938 0.343 -4.145 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.834 1.668 -1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.713 2.532 -3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.415 -0.382 -1.467 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.492 2.475 -4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.676 -1.114 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.747 1.731 -5.240 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.844 -0.060 -3.963 1.00 0.00 H new ATOM 698 N PRO A 45 -2.981 1.995 -3.924 1.00 0.00 N ATOM 699 CA PRO A 45 -1.693 2.631 -3.844 1.00 0.00 C ATOM 700 C PRO A 45 -1.679 3.700 -2.736 1.00 0.00 C ATOM 701 O PRO A 45 -2.690 4.332 -2.461 1.00 0.00 O ATOM 702 CB PRO A 45 -1.515 3.287 -5.219 1.00 0.00 C ATOM 703 CG PRO A 45 -2.894 3.444 -5.751 1.00 0.00 C ATOM 704 CD PRO A 45 -3.686 2.310 -5.184 1.00 0.00 C ATOM 0 HA PRO A 45 -0.896 1.927 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.012 4.250 -5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.906 2.666 -5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.319 4.403 -5.456 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.897 3.416 -6.841 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.723 2.595 -5.004 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.703 1.455 -5.859 1.00 0.00 H new ATOM 712 N PRO A 46 -0.547 3.912 -2.083 1.00 0.00 N ATOM 713 CA PRO A 46 -0.396 4.937 -1.016 1.00 0.00 C ATOM 714 C PRO A 46 -0.489 6.370 -1.558 1.00 0.00 C ATOM 715 O PRO A 46 -0.378 7.341 -0.806 1.00 0.00 O ATOM 716 CB PRO A 46 1.014 4.668 -0.500 1.00 0.00 C ATOM 717 CG PRO A 46 1.255 3.260 -0.895 1.00 0.00 C ATOM 718 CD PRO A 46 0.678 3.146 -2.244 1.00 0.00 C ATOM 0 HA PRO A 46 -1.180 4.867 -0.262 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.743 5.343 -0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.080 4.800 0.580 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.320 3.027 -0.899 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.779 2.567 -0.201 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.331 3.566 -3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.484 2.111 -2.524 1.00 0.00 H new ATOM 726 N ASP A 47 -0.686 6.473 -2.857 1.00 0.00 N ATOM 727 CA ASP A 47 -0.831 7.735 -3.552 1.00 0.00 C ATOM 728 C ASP A 47 -2.325 8.018 -3.799 1.00 0.00 C ATOM 729 O ASP A 47 -2.706 9.058 -4.347 1.00 0.00 O ATOM 730 CB ASP A 47 -0.040 7.686 -4.874 1.00 0.00 C ATOM 731 CG ASP A 47 -0.026 8.999 -5.638 1.00 0.00 C ATOM 732 OD1 ASP A 47 0.559 9.985 -5.150 1.00 0.00 O ATOM 733 OD2 ASP A 47 -0.576 9.063 -6.757 1.00 0.00 O1- ATOM 0 H ASP A 47 -0.751 5.662 -3.472 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.429 8.546 -2.945 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.987 7.392 -4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.467 6.912 -5.512 1.00 0.00 H new ATOM 738 N TYR A 48 -3.181 7.102 -3.326 1.00 0.00 N ATOM 739 CA TYR A 48 -4.587 7.211 -3.444 1.00 0.00 C ATOM 740 C TYR A 48 -5.022 8.211 -2.384 1.00 0.00 C ATOM 741 O TYR A 48 -4.182 8.826 -1.703 1.00 0.00 O ATOM 742 CB TYR A 48 -5.188 5.817 -3.158 1.00 0.00 C ATOM 743 CG TYR A 48 -6.515 5.530 -3.802 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.577 5.226 -5.149 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.692 5.541 -3.076 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.767 4.950 -5.762 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.896 5.261 -3.682 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.928 4.968 -5.031 1.00 0.00 C ATOM 749 OH TYR A 48 -10.129 4.683 -5.647 1.00 0.00 O ATOM 0 H TYR A 48 -2.878 6.256 -2.844 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.912 7.540 -4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.475 5.061 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.297 5.704 -2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.666 5.206 -5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.666 5.772 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.793 4.719 -6.817 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.810 5.270 -3.106 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.854 4.737 -4.990 1.00 0.00 H new ATOM 759 N ASP A 49 -6.259 8.355 -2.206 1.00 0.00 N ATOM 760 CA ASP A 49 -6.743 9.310 -1.289 1.00 0.00 C ATOM 761 C ASP A 49 -7.328 8.612 -0.120 1.00 0.00 C ATOM 762 O ASP A 49 -8.041 7.620 -0.281 1.00 0.00 O ATOM 763 CB ASP A 49 -7.790 10.191 -1.909 1.00 0.00 C ATOM 764 CG ASP A 49 -8.167 11.316 -0.990 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.389 12.274 -0.842 1.00 0.00 O ATOM 766 OD2 ASP A 49 -9.235 11.248 -0.381 1.00 0.00 O1- ATOM 0 H ASP A 49 -6.979 7.817 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.907 9.938 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.417 10.596 -2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.674 9.599 -2.145 1.00 0.00 H new ATOM 771 N GLN A 50 -7.040 9.120 1.033 1.00 0.00 N ATOM 772 CA GLN A 50 -7.553 8.588 2.268 1.00 0.00 C ATOM 773 C GLN A 50 -9.052 8.599 2.311 1.00 0.00 C ATOM 774 O GLN A 50 -9.653 7.617 2.686 1.00 0.00 O ATOM 775 CB GLN A 50 -6.968 9.322 3.470 1.00 0.00 C ATOM 776 CG GLN A 50 -5.605 8.803 3.890 1.00 0.00 C ATOM 777 CD GLN A 50 -5.681 7.516 4.725 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.799 7.250 5.540 1.00 0.00 O ATOM 779 NE2 GLN A 50 -6.751 6.750 4.589 1.00 0.00 N ATOM 0 H GLN A 50 -6.432 9.930 1.153 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.238 7.546 2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.887 10.383 3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.657 9.234 4.310 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.004 8.617 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.091 9.573 4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.468 6.993 3.906 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.859 5.917 5.168 1.00 0.00 H new ATOM 788 N GLN A 51 -9.644 9.656 1.838 1.00 0.00 N ATOM 789 CA GLN A 51 -11.070 9.807 1.906 1.00 0.00 C ATOM 790 C GLN A 51 -11.726 8.978 0.835 1.00 0.00 C ATOM 791 O GLN A 51 -12.755 8.370 1.073 1.00 0.00 O ATOM 792 CB GLN A 51 -11.469 11.265 1.778 1.00 0.00 C ATOM 793 CG GLN A 51 -10.879 12.138 2.859 1.00 0.00 C ATOM 794 CD GLN A 51 -11.215 13.592 2.688 1.00 0.00 C ATOM 795 OE1 GLN A 51 -12.268 13.954 2.169 1.00 0.00 O ATOM 796 NE2 GLN A 51 -10.314 14.437 3.089 1.00 0.00 N ATOM 0 H GLN A 51 -9.156 10.435 1.396 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.410 9.455 2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -11.151 11.638 0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -12.556 11.342 1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -11.241 11.799 3.830 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.795 12.019 2.863 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.452 14.099 3.516 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.469 15.439 2.977 1.00 0.00 H new ATOM 805 N VAL A 52 -11.093 8.892 -0.331 1.00 0.00 N ATOM 806 CA VAL A 52 -11.650 8.108 -1.416 1.00 0.00 C ATOM 807 C VAL A 52 -11.605 6.622 -1.036 1.00 0.00 C ATOM 808 O VAL A 52 -12.513 5.852 -1.354 1.00 0.00 O ATOM 809 CB VAL A 52 -10.904 8.392 -2.750 1.00 0.00 C ATOM 810 CG1 VAL A 52 -11.443 7.560 -3.893 1.00 0.00 C ATOM 811 CG2 VAL A 52 -11.019 9.861 -3.106 1.00 0.00 C ATOM 0 H VAL A 52 -10.207 9.350 -0.543 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.690 8.393 -1.576 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.859 8.121 -2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.891 7.792 -4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.327 6.502 -3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.499 7.786 -4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.493 10.051 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.070 10.127 -3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.576 10.463 -2.313 1.00 0.00 H new ATOM 821 N PHE A 53 -10.584 6.259 -0.283 1.00 0.00 N ATOM 822 CA PHE A 53 -10.434 4.910 0.215 1.00 0.00 C ATOM 823 C PHE A 53 -11.454 4.644 1.321 1.00 0.00 C ATOM 824 O PHE A 53 -12.112 3.610 1.326 1.00 0.00 O ATOM 825 CB PHE A 53 -9.000 4.680 0.723 1.00 0.00 C ATOM 826 CG PHE A 53 -8.791 3.351 1.387 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.885 2.176 0.662 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.501 3.279 2.742 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.698 0.958 1.275 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.312 2.063 3.357 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.411 0.902 2.624 1.00 0.00 C ATOM 0 H PHE A 53 -9.837 6.893 -0.001 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.619 4.210 -0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.310 4.767 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.745 5.471 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -9.107 2.215 -0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.423 4.188 3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.776 0.047 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.087 2.019 4.412 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.264 -0.054 3.105 1.00 0.00 H new ATOM 841 N GLU A 54 -11.600 5.599 2.226 1.00 0.00 N ATOM 842 CA GLU A 54 -12.551 5.487 3.333 1.00 0.00 C ATOM 843 C GLU A 54 -13.957 5.306 2.837 1.00 0.00 C ATOM 844 O GLU A 54 -14.670 4.424 3.288 1.00 0.00 O ATOM 845 CB GLU A 54 -12.459 6.703 4.219 1.00 0.00 C ATOM 846 CG GLU A 54 -11.236 6.668 5.124 1.00 0.00 C ATOM 847 CD GLU A 54 -11.411 5.701 6.273 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.938 6.112 7.327 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -11.027 4.514 6.157 1.00 0.00 O ATOM 0 H GLU A 54 -11.069 6.470 2.219 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.289 4.601 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.424 7.599 3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.359 6.773 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.361 6.383 4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -11.046 7.667 5.516 1.00 0.00 H new ATOM 856 N ARG A 55 -14.322 6.104 1.869 1.00 0.00 N ATOM 857 CA ARG A 55 -15.646 6.051 1.270 1.00 0.00 C ATOM 858 C ARG A 55 -15.896 4.691 0.633 1.00 0.00 C ATOM 859 O ARG A 55 -16.984 4.132 0.757 1.00 0.00 O ATOM 860 CB ARG A 55 -15.776 7.168 0.264 1.00 0.00 C ATOM 861 CG ARG A 55 -15.811 8.544 0.911 1.00 0.00 C ATOM 862 CD ARG A 55 -15.495 9.619 -0.096 1.00 0.00 C ATOM 863 NE ARG A 55 -16.435 9.606 -1.228 1.00 0.00 N ATOM 864 CZ ARG A 55 -16.263 10.228 -2.406 1.00 0.00 C ATOM 865 NH1 ARG A 55 -15.189 10.976 -2.632 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -17.181 10.102 -3.350 1.00 0.00 N ATOM 0 H ARG A 55 -13.712 6.816 1.466 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.403 6.185 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.940 7.121 -0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.686 7.022 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.796 8.722 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.092 8.584 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.528 10.593 0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.479 9.482 -0.466 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.298 9.075 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.481 11.084 -1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.072 11.442 -3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -18.012 9.536 -3.181 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.058 10.571 -4.247 1.00 0.00 H new ATOM 880 N HIS A 56 -14.859 4.149 0.006 1.00 0.00 N ATOM 881 CA HIS A 56 -14.902 2.821 -0.581 1.00 0.00 C ATOM 882 C HIS A 56 -15.194 1.787 0.503 1.00 0.00 C ATOM 883 O HIS A 56 -16.139 1.031 0.394 1.00 0.00 O ATOM 884 CB HIS A 56 -13.563 2.515 -1.311 1.00 0.00 C ATOM 885 CG HIS A 56 -13.350 1.075 -1.741 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.862 0.520 -2.891 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.631 0.092 -1.140 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.458 -0.769 -2.943 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.701 -1.081 -1.892 1.00 0.00 N ATOM 0 H HIS A 56 -13.963 4.622 -0.109 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.702 2.775 -1.319 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.502 3.150 -2.195 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.741 2.802 -0.655 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.443 0.996 -3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.085 0.202 -0.215 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.716 -1.457 -3.734 1.00 0.00 H new ATOM 897 N VAL A 57 -14.440 1.847 1.583 1.00 0.00 N ATOM 898 CA VAL A 57 -14.536 0.877 2.669 1.00 0.00 C ATOM 899 C VAL A 57 -15.892 0.991 3.350 1.00 0.00 C ATOM 900 O VAL A 57 -16.514 -0.009 3.727 1.00 0.00 O ATOM 901 CB VAL A 57 -13.386 1.087 3.699 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.495 0.136 4.876 1.00 0.00 C ATOM 903 CG2 VAL A 57 -12.041 0.913 3.025 1.00 0.00 C ATOM 0 H VAL A 57 -13.739 2.571 1.738 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.436 -0.125 2.251 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.477 2.103 4.082 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.673 0.318 5.568 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.443 0.298 5.388 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.447 -0.893 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.246 1.062 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.969 -0.093 2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.939 1.644 2.223 1.00 0.00 H new ATOM 913 N GLN A 58 -16.372 2.203 3.433 1.00 0.00 N ATOM 914 CA GLN A 58 -17.641 2.492 4.032 1.00 0.00 C ATOM 915 C GLN A 58 -18.827 1.891 3.290 1.00 0.00 C ATOM 916 O GLN A 58 -19.845 1.658 3.898 1.00 0.00 O ATOM 917 CB GLN A 58 -17.818 3.985 4.245 1.00 0.00 C ATOM 918 CG GLN A 58 -16.979 4.537 5.385 1.00 0.00 C ATOM 919 CD GLN A 58 -17.259 3.838 6.704 1.00 0.00 C ATOM 920 OE1 GLN A 58 -18.131 4.240 7.466 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.533 2.788 6.978 1.00 0.00 N ATOM 0 H GLN A 58 -15.884 3.026 3.081 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.629 2.000 5.005 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.557 4.509 3.325 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.869 4.194 4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.922 4.431 5.139 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -17.176 5.604 5.494 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.815 2.479 6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.684 2.277 7.848 1.00 0.00 H new ATOM 930 N THR A 59 -18.686 1.603 2.002 1.00 0.00 N ATOM 931 CA THR A 59 -19.787 1.014 1.243 1.00 0.00 C ATOM 932 C THR A 59 -19.939 -0.452 1.617 1.00 0.00 C ATOM 933 O THR A 59 -21.045 -0.991 1.657 1.00 0.00 O ATOM 934 CB THR A 59 -19.610 1.147 -0.295 1.00 0.00 C ATOM 935 OG1 THR A 59 -18.449 0.420 -0.747 1.00 0.00 O ATOM 936 CG2 THR A 59 -19.479 2.603 -0.685 1.00 0.00 C ATOM 0 H THR A 59 -17.834 1.764 1.465 1.00 0.00 H new ATOM 0 HA THR A 59 -20.686 1.571 1.506 1.00 0.00 H new ATOM 0 HB THR A 59 -20.494 0.723 -0.771 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.638 0.880 -0.446 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.356 2.681 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.376 3.143 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.611 3.036 -0.189 1.00 0.00 H new ATOM 944 N HIS A 60 -18.813 -1.062 1.966 1.00 0.00 N ATOM 945 CA HIS A 60 -18.760 -2.460 2.357 1.00 0.00 C ATOM 946 C HIS A 60 -19.413 -2.637 3.719 1.00 0.00 C ATOM 947 O HIS A 60 -20.016 -3.676 4.005 1.00 0.00 O ATOM 948 CB HIS A 60 -17.313 -2.962 2.409 1.00 0.00 C ATOM 949 CG HIS A 60 -16.571 -2.953 1.107 1.00 0.00 C ATOM 950 ND1 HIS A 60 -16.208 -4.088 0.420 1.00 0.00 N ATOM 951 CD2 HIS A 60 -16.128 -1.911 0.370 1.00 0.00 C ATOM 952 CE1 HIS A 60 -15.553 -3.702 -0.691 1.00 0.00 C ATOM 953 NE2 HIS A 60 -15.510 -2.377 -0.774 1.00 0.00 N ATOM 0 H HIS A 60 -17.906 -0.595 1.985 1.00 0.00 H new ATOM 0 HA HIS A 60 -19.300 -3.045 1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -16.762 -2.351 3.124 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -17.316 -3.981 2.797 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.400 -5.049 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -16.240 -0.870 0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -15.122 -4.377 -1.415 1.00 0.00 H new ATOM 961 N PHE A 61 -19.289 -1.614 4.560 1.00 0.00 N ATOM 962 CA PHE A 61 -19.943 -1.637 5.859 1.00 0.00 C ATOM 963 C PHE A 61 -21.369 -1.187 5.727 1.00 0.00 C ATOM 964 O PHE A 61 -22.234 -1.628 6.468 1.00 0.00 O ATOM 965 CB PHE A 61 -19.234 -0.760 6.895 1.00 0.00 C ATOM 966 CG PHE A 61 -17.954 -1.323 7.424 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.973 -2.272 8.435 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.742 -0.903 6.933 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.803 -2.791 8.940 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.563 -1.417 7.438 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.594 -2.364 8.442 1.00 0.00 C ATOM 0 H PHE A 61 -18.749 -0.771 4.367 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.900 -2.667 6.212 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -19.029 0.213 6.447 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.912 -0.590 7.731 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.920 -2.608 8.832 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.710 -0.165 6.145 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.834 -3.532 9.725 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.616 -1.077 7.047 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.673 -2.768 8.835 1.00 0.00 H new ATOM 981 N ASP A 62 -21.606 -0.303 4.770 1.00 0.00 N ATOM 982 CA ASP A 62 -22.936 0.257 4.541 1.00 0.00 C ATOM 983 C ASP A 62 -23.858 -0.822 4.094 1.00 0.00 C ATOM 984 O ASP A 62 -24.935 -1.045 4.666 1.00 0.00 O ATOM 985 CB ASP A 62 -22.874 1.369 3.494 1.00 0.00 C ATOM 986 CG ASP A 62 -24.219 1.939 3.153 1.00 0.00 C ATOM 987 OD1 ASP A 62 -24.702 2.828 3.876 1.00 0.00 O1- ATOM 988 OD2 ASP A 62 -24.805 1.511 2.162 1.00 0.00 O ATOM 0 H ASP A 62 -20.890 0.047 4.133 1.00 0.00 H new ATOM 0 HA ASP A 62 -23.308 0.685 5.472 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -22.231 2.169 3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -22.412 0.979 2.587 1.00 0.00 H new ATOM 993 N GLN A 63 -23.411 -1.463 3.070 1.00 0.00 N ATOM 994 CA GLN A 63 -24.018 -2.613 2.441 1.00 0.00 C ATOM 995 C GLN A 63 -25.389 -2.293 1.778 1.00 0.00 C ATOM 996 O GLN A 63 -26.044 -3.168 1.214 1.00 0.00 O ATOM 997 CB GLN A 63 -24.085 -3.805 3.417 1.00 0.00 C ATOM 998 CG GLN A 63 -24.466 -5.137 2.778 1.00 0.00 C ATOM 999 CD GLN A 63 -24.498 -6.286 3.756 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -25.268 -7.230 3.593 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -23.666 -6.236 4.761 1.00 0.00 N ATOM 0 H GLN A 63 -22.546 -1.185 2.606 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.370 -2.907 1.615 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -23.114 -3.915 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -24.807 -3.575 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -25.446 -5.040 2.311 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -23.756 -5.366 1.983 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -23.041 -5.437 4.866 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -23.641 -6.996 5.441 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.808 -1.059 1.829 1.00 0.00 N ATOM 1011 CA ASN A 64 -27.030 -0.652 1.171 1.00 0.00 C ATOM 1012 C ASN A 64 -26.680 -0.179 -0.194 1.00 0.00 C ATOM 1013 O ASN A 64 -27.334 -0.516 -1.183 1.00 0.00 O ATOM 1014 CB ASN A 64 -27.766 0.438 1.961 1.00 0.00 C ATOM 1015 CG ASN A 64 -28.996 0.962 1.243 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -28.925 1.922 0.480 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -30.121 0.345 1.470 1.00 0.00 N ATOM 0 H ASN A 64 -25.322 -0.310 2.321 1.00 0.00 H new ATOM 0 HA ASN A 64 -27.712 -1.500 1.112 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -28.061 0.039 2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -27.083 1.266 2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -30.976 0.656 1.008 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -30.147 -0.449 2.109 1.00 0.00 H new ATOM 1024 N VAL A 65 -25.620 0.554 -0.263 1.00 0.00 N ATOM 1025 CA VAL A 65 -25.135 1.027 -1.498 1.00 0.00 C ATOM 1026 C VAL A 65 -23.665 0.624 -1.730 1.00 0.00 C ATOM 1027 O VAL A 65 -22.725 1.396 -1.547 1.00 0.00 O ATOM 1028 CB VAL A 65 -25.421 2.545 -1.703 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -24.850 3.371 -0.567 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -24.927 3.034 -3.062 1.00 0.00 C ATOM 0 H VAL A 65 -25.068 0.839 0.546 1.00 0.00 H new ATOM 0 HA VAL A 65 -25.699 0.528 -2.286 1.00 0.00 H new ATOM 0 HB VAL A 65 -26.503 2.678 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -25.066 4.425 -0.739 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -25.302 3.057 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -23.771 3.225 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -25.145 4.097 -3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -23.851 2.875 -3.137 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -25.432 2.480 -3.853 1.00 0.00 H new ATOM 1040 N LEU A 66 -23.488 -0.643 -2.009 1.00 0.00 N ATOM 1041 CA LEU A 66 -22.210 -1.146 -2.461 1.00 0.00 C ATOM 1042 C LEU A 66 -22.277 -1.281 -3.966 1.00 0.00 C ATOM 1043 O LEU A 66 -21.290 -1.512 -4.659 1.00 0.00 O ATOM 1044 CB LEU A 66 -21.793 -2.449 -1.732 1.00 0.00 C ATOM 1045 CG LEU A 66 -22.769 -3.639 -1.689 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -22.909 -4.337 -3.039 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -22.307 -4.612 -0.636 1.00 0.00 C ATOM 0 H LEU A 66 -24.217 -1.352 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 66 -21.416 -0.445 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -20.870 -2.800 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -21.554 -2.185 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 66 -23.758 -3.254 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -23.609 -5.167 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -23.281 -3.628 -3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -21.937 -4.715 -3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -22.992 -5.459 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -21.306 -4.966 -0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -22.288 -4.116 0.335 1.00 0.00 H new ATOM 1059 N ASN A 67 -23.497 -1.136 -4.444 1.00 0.00 N ATOM 1060 CA ASN A 67 -23.829 -1.098 -5.837 1.00 0.00 C ATOM 1061 C ASN A 67 -23.533 0.295 -6.333 1.00 0.00 C ATOM 1062 O ASN A 67 -24.230 1.245 -5.967 1.00 0.00 O ATOM 1063 CB ASN A 67 -25.330 -1.388 -6.002 1.00 0.00 C ATOM 1064 CG ASN A 67 -25.855 -1.250 -7.426 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -26.993 -0.834 -7.627 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -25.086 -1.646 -8.400 1.00 0.00 N ATOM 0 H ASN A 67 -24.312 -1.038 -3.839 1.00 0.00 H new ATOM 0 HA ASN A 67 -23.257 -1.838 -6.397 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -25.531 -2.401 -5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -25.890 -0.711 -5.356 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -25.425 -1.616 -9.362 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -24.145 -1.986 -8.201 1.00 0.00 H new ATOM 1073 N PHE A 68 -22.499 0.436 -7.104 1.00 0.00 N ATOM 1074 CA PHE A 68 -22.118 1.736 -7.593 1.00 0.00 C ATOM 1075 C PHE A 68 -22.962 2.109 -8.800 1.00 0.00 C ATOM 1076 O PHE A 68 -22.724 1.629 -9.911 1.00 0.00 O ATOM 1077 CB PHE A 68 -20.625 1.784 -7.937 1.00 0.00 C ATOM 1078 CG PHE A 68 -19.711 1.478 -6.779 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -19.446 2.438 -5.815 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -19.119 0.228 -6.655 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -18.608 2.161 -4.750 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -18.281 -0.055 -5.594 1.00 0.00 C ATOM 1083 CZ PHE A 68 -18.024 0.911 -4.641 1.00 0.00 C ATOM 0 H PHE A 68 -21.900 -0.330 -7.411 1.00 0.00 H new ATOM 0 HA PHE A 68 -22.297 2.464 -6.802 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -20.426 1.073 -8.739 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -20.385 2.775 -8.322 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -19.900 3.415 -5.896 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -19.316 -0.532 -7.397 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -18.410 2.918 -4.006 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -17.827 -1.031 -5.510 1.00 0.00 H new ATOM 0 HZ PHE A 68 -17.368 0.691 -3.812 1.00 0.00 H new ATOM 1093 N ASP A 69 -23.978 2.901 -8.566 1.00 0.00 N ATOM 1094 CA ASP A 69 -24.855 3.353 -9.625 1.00 0.00 C ATOM 1095 C ASP A 69 -24.387 4.701 -10.097 1.00 0.00 C ATOM 1096 O ASP A 69 -24.229 4.887 -11.315 1.00 0.00 O ATOM 1097 CB ASP A 69 -26.353 3.387 -9.216 1.00 0.00 C ATOM 1098 CG ASP A 69 -26.726 4.464 -8.214 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -26.487 4.284 -6.996 1.00 0.00 O1- ATOM 1100 OD2 ASP A 69 -27.287 5.498 -8.613 1.00 0.00 O ATOM 1101 OXT ASP A 69 -24.061 5.555 -9.241 1.00 0.00 O ATOM 0 H ASP A 69 -24.223 3.252 -7.640 1.00 0.00 H new ATOM 0 HA ASP A 69 -24.799 2.629 -10.438 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -26.955 3.525 -10.114 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -26.621 2.416 -8.798 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 7.032 2.221 5.124 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.554 -2.633 -0.982 1.00 0.00 ZN