USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=15 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= -0.442 K(o=-11,f=-3.6!) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -10.1! C(o=-11!,f=-3.6!) USER MOD Set 2.1: A 35 LYS NZ :NH3+ 148:sc= 1.19 (180deg=-0.0104) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.28! C(o=-0.096!,f=-6!) USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.0392 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 172:sc= -1.2 (180deg=-1.38) USER MOD Single : A 7 HIS : no HD1:sc= -1.84 K(o=-1.8,f=0.11) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.257 (180deg=0.226) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 148:sc= -0.0758 (180deg=-0.472) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0473 USER MOD Single : A 23 GLN : amide:sc= -2.5! K(o=-2.5!,f=-0.07) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0.908 (180deg=0.792) USER MOD Single : A 32 SER OG : rot 51:sc= 1.23 USER MOD Single : A 33 HIS : no HD1:sc= -3.91! K(o=-3.9!,f=-1.1) USER MOD Single : A 39 MET CE :methyl 168:sc= -0.692 (180deg=-0.901) USER MOD Single : A 41 SER OG : rot 6:sc= 1.2 USER MOD Single : A 43 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.0079) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.661 X(o=-0.66,f=-0.24) USER MOD Single : A 59 THR OG1 : rot -28:sc= 1.29 USER MOD Single : A 63 GLN : amide:sc= 0.305 X(o=0.3,f=0) USER MOD Single : A 64 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.12) USER MOD Single : A 67 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.773 -4.516 -5.624 1.00 0.00 N ATOM 2 CA GLY A 1 23.959 -3.331 -4.813 1.00 0.00 C ATOM 3 C GLY A 1 25.266 -2.659 -5.134 1.00 0.00 C ATOM 4 O GLY A 1 26.266 -3.347 -5.371 1.00 0.00 O ATOM 0 H1 GLY A 1 23.401 -5.286 -5.033 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.100 -4.311 -6.389 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.685 -4.803 -6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.137 -2.636 -4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.934 -3.601 -3.757 1.00 0.00 H new ATOM 10 N PRO A 2 25.290 -1.318 -5.217 1.00 0.00 N ATOM 11 CA PRO A 2 26.507 -0.563 -5.464 1.00 0.00 C ATOM 12 C PRO A 2 27.231 -0.236 -4.145 1.00 0.00 C ATOM 13 O PRO A 2 27.039 -0.929 -3.130 1.00 0.00 O ATOM 14 CB PRO A 2 25.968 0.709 -6.116 1.00 0.00 C ATOM 15 CG PRO A 2 24.645 0.931 -5.473 1.00 0.00 C ATOM 16 CD PRO A 2 24.116 -0.431 -5.097 1.00 0.00 C ATOM 0 HA PRO A 2 27.237 -1.096 -6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.636 1.554 -5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 2 25.869 0.590 -7.195 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.744 1.565 -4.592 1.00 0.00 H new ATOM 0 HG3 PRO A 2 23.962 1.437 -6.155 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.714 -0.437 -4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 2 23.311 -0.743 -5.762 1.00 0.00 H new ATOM 24 N HIS A 3 28.052 0.808 -4.148 1.00 0.00 N ATOM 25 CA HIS A 3 28.764 1.225 -2.936 1.00 0.00 C ATOM 26 C HIS A 3 27.790 1.731 -1.881 1.00 0.00 C ATOM 27 O HIS A 3 28.028 1.604 -0.681 1.00 0.00 O ATOM 28 CB HIS A 3 29.838 2.269 -3.250 1.00 0.00 C ATOM 29 CG HIS A 3 30.984 1.728 -4.045 1.00 0.00 C ATOM 30 ND1 HIS A 3 31.102 1.838 -5.414 1.00 0.00 N ATOM 31 CD2 HIS A 3 32.083 1.057 -3.628 1.00 0.00 C ATOM 32 CE1 HIS A 3 32.239 1.244 -5.775 1.00 0.00 C ATOM 33 NE2 HIS A 3 32.877 0.751 -4.726 1.00 0.00 N ATOM 0 H HIS A 3 28.243 1.382 -4.969 1.00 0.00 H new ATOM 0 HA HIS A 3 29.272 0.350 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 3 29.382 3.093 -3.799 1.00 0.00 H new ATOM 0 HB3 HIS A 3 30.217 2.680 -2.315 1.00 0.00 H new ATOM 0 HD2 HIS A 3 32.307 0.800 -2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 3 32.594 1.174 -6.793 1.00 0.00 H new ATOM 0 HE2 HIS A 3 33.766 0.251 -4.724 1.00 0.00 H new ATOM 41 N MET A 4 26.698 2.279 -2.335 1.00 0.00 N ATOM 42 CA MET A 4 25.624 2.711 -1.484 1.00 0.00 C ATOM 43 C MET A 4 24.451 1.776 -1.696 1.00 0.00 C ATOM 44 O MET A 4 23.683 1.930 -2.631 1.00 0.00 O ATOM 45 CB MET A 4 25.230 4.156 -1.824 1.00 0.00 C ATOM 46 CG MET A 4 24.134 4.725 -0.958 1.00 0.00 C ATOM 47 SD MET A 4 24.518 4.611 0.792 1.00 0.00 S ATOM 48 CE MET A 4 23.096 5.441 1.459 1.00 0.00 C ATOM 0 H MET A 4 26.526 2.441 -3.327 1.00 0.00 H new ATOM 0 HA MET A 4 25.934 2.686 -0.439 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.112 4.790 -1.735 1.00 0.00 H new ATOM 0 HB3 MET A 4 24.911 4.197 -2.866 1.00 0.00 H new ATOM 0 HG2 MET A 4 23.969 5.769 -1.224 1.00 0.00 H new ATOM 0 HG3 MET A 4 23.203 4.194 -1.159 1.00 0.00 H new ATOM 0 HE1 MET A 4 23.092 5.341 2.544 1.00 0.00 H new ATOM 0 HE2 MET A 4 23.133 6.497 1.192 1.00 0.00 H new ATOM 0 HE3 MET A 4 22.189 4.995 1.050 1.00 0.00 H new ATOM 58 N ASP A 5 24.360 0.749 -0.895 1.00 0.00 N ATOM 59 CA ASP A 5 23.249 -0.189 -1.033 1.00 0.00 C ATOM 60 C ASP A 5 22.338 -0.090 0.153 1.00 0.00 C ATOM 61 O ASP A 5 21.635 -1.005 0.541 1.00 0.00 O ATOM 62 CB ASP A 5 23.717 -1.609 -1.277 1.00 0.00 C ATOM 63 CG ASP A 5 22.565 -2.510 -1.712 1.00 0.00 C ATOM 64 OD1 ASP A 5 21.882 -2.170 -2.718 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 22.300 -3.536 -1.055 1.00 0.00 O ATOM 0 H ASP A 5 25.022 0.532 -0.150 1.00 0.00 H new ATOM 0 HA ASP A 5 22.683 0.092 -1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.492 -1.611 -2.044 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.168 -2.006 -0.367 1.00 0.00 H new ATOM 70 N VAL A 6 22.243 1.096 0.632 1.00 0.00 N ATOM 71 CA VAL A 6 21.441 1.388 1.774 1.00 0.00 C ATOM 72 C VAL A 6 20.244 2.102 1.229 1.00 0.00 C ATOM 73 O VAL A 6 19.541 2.839 1.904 1.00 0.00 O ATOM 74 CB VAL A 6 22.216 2.250 2.827 1.00 0.00 C ATOM 75 CG1 VAL A 6 21.463 2.328 4.154 1.00 0.00 C ATOM 76 CG2 VAL A 6 23.625 1.702 3.050 1.00 0.00 C ATOM 0 H VAL A 6 22.724 1.906 0.241 1.00 0.00 H new ATOM 0 HA VAL A 6 21.158 0.485 2.315 1.00 0.00 H new ATOM 0 HB VAL A 6 22.293 3.260 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 22.031 2.934 4.860 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.485 2.781 3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.335 1.324 4.559 1.00 0.00 H new ATOM 0 HG21 VAL A 6 24.143 2.318 3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 6 23.563 0.677 3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 6 24.176 1.720 2.109 1.00 0.00 H new ATOM 86 N HIS A 7 19.975 1.809 -0.034 1.00 0.00 N ATOM 87 CA HIS A 7 18.860 2.382 -0.688 1.00 0.00 C ATOM 88 C HIS A 7 17.624 1.567 -0.419 1.00 0.00 C ATOM 89 O HIS A 7 16.555 1.817 -0.986 1.00 0.00 O ATOM 90 CB HIS A 7 19.031 2.577 -2.196 1.00 0.00 C ATOM 91 CG HIS A 7 19.972 3.655 -2.609 1.00 0.00 C ATOM 92 ND1 HIS A 7 19.604 4.966 -2.792 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.272 3.592 -2.919 1.00 0.00 C ATOM 94 CE1 HIS A 7 20.672 5.641 -3.204 1.00 0.00 C ATOM 95 NE2 HIS A 7 21.719 4.848 -3.301 1.00 0.00 N ATOM 0 H HIS A 7 20.529 1.174 -0.609 1.00 0.00 H new ATOM 0 HA HIS A 7 18.764 3.383 -0.267 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.374 1.637 -2.628 1.00 0.00 H new ATOM 0 HB3 HIS A 7 18.053 2.789 -2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 7 21.880 2.700 -2.878 1.00 0.00 H new ATOM 0 HE1 HIS A 7 20.680 6.697 -3.429 1.00 0.00 H new ATOM 0 HE2 HIS A 7 22.661 5.104 -3.595 1.00 0.00 H new ATOM 103 N LYS A 8 17.760 0.589 0.445 1.00 0.00 N ATOM 104 CA LYS A 8 16.656 -0.224 0.807 1.00 0.00 C ATOM 105 C LYS A 8 15.847 0.464 1.854 1.00 0.00 C ATOM 106 O LYS A 8 16.003 0.264 3.042 1.00 0.00 O ATOM 107 CB LYS A 8 17.057 -1.626 1.221 1.00 0.00 C ATOM 108 CG LYS A 8 17.667 -2.431 0.095 1.00 0.00 C ATOM 109 CD LYS A 8 17.830 -3.863 0.511 1.00 0.00 C ATOM 110 CE LYS A 8 18.344 -4.743 -0.630 1.00 0.00 C ATOM 111 NZ LYS A 8 19.708 -4.366 -1.089 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.637 0.347 0.906 1.00 0.00 H new ATOM 0 HA LYS A 8 16.039 -0.359 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.771 -1.565 2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.180 -2.151 1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.033 -2.372 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.635 -2.012 -0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.523 -3.919 1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.873 -4.249 0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.352 -5.783 -0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.653 -4.678 -1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.960 -4.928 -1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.725 -3.355 -1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.393 -4.551 -0.329 1.00 0.00 H new ATOM 125 N LYS A 9 15.095 1.359 1.377 1.00 0.00 N ATOM 126 CA LYS A 9 14.178 2.135 2.122 1.00 0.00 C ATOM 127 C LYS A 9 12.898 2.143 1.393 1.00 0.00 C ATOM 128 O LYS A 9 12.886 2.193 0.161 1.00 0.00 O ATOM 129 CB LYS A 9 14.667 3.584 2.282 1.00 0.00 C ATOM 130 CG LYS A 9 15.150 4.201 0.970 1.00 0.00 C ATOM 131 CD LYS A 9 15.486 5.669 1.091 1.00 0.00 C ATOM 132 CE LYS A 9 14.244 6.520 1.335 1.00 0.00 C ATOM 133 NZ LYS A 9 14.550 7.967 1.346 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.095 1.595 0.385 1.00 0.00 H new ATOM 0 HA LYS A 9 14.072 1.703 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.858 4.192 2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.479 3.609 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.031 3.660 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.379 4.073 0.210 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.191 5.813 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.982 6.004 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.506 6.313 0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.794 6.238 2.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.676 8.505 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.234 8.171 2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.955 8.243 0.429 1.00 0.00 H new ATOM 147 N CYS A 10 11.849 2.045 2.117 1.00 0.00 N ATOM 148 CA CYS A 10 10.534 2.179 1.587 1.00 0.00 C ATOM 149 C CYS A 10 10.396 3.604 1.114 1.00 0.00 C ATOM 150 O CYS A 10 10.441 4.506 1.922 1.00 0.00 O ATOM 151 CB CYS A 10 9.577 1.914 2.716 1.00 0.00 C ATOM 152 SG CYS A 10 7.810 2.199 2.431 1.00 0.00 S ATOM 0 H CYS A 10 11.874 1.865 3.121 1.00 0.00 H new ATOM 0 HA CYS A 10 10.335 1.493 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.701 0.875 3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.881 2.532 3.561 1.00 0.00 H new ATOM 157 N PRO A 11 10.245 3.849 -0.182 1.00 0.00 N ATOM 158 CA PRO A 11 10.154 5.214 -0.695 1.00 0.00 C ATOM 159 C PRO A 11 8.847 5.882 -0.290 1.00 0.00 C ATOM 160 O PRO A 11 8.659 7.083 -0.467 1.00 0.00 O ATOM 161 CB PRO A 11 10.239 5.048 -2.216 1.00 0.00 C ATOM 162 CG PRO A 11 9.862 3.627 -2.493 1.00 0.00 C ATOM 163 CD PRO A 11 10.158 2.831 -1.256 1.00 0.00 C ATOM 0 HA PRO A 11 10.940 5.855 -0.296 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.564 5.738 -2.723 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.245 5.263 -2.577 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.806 3.554 -2.752 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.425 3.240 -3.342 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.372 2.104 -1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.090 2.274 -1.354 1.00 0.00 H new ATOM 171 N LEU A 12 7.969 5.099 0.297 1.00 0.00 N ATOM 172 CA LEU A 12 6.658 5.552 0.642 1.00 0.00 C ATOM 173 C LEU A 12 6.572 6.080 2.094 1.00 0.00 C ATOM 174 O LEU A 12 5.742 6.928 2.387 1.00 0.00 O ATOM 175 CB LEU A 12 5.674 4.420 0.371 1.00 0.00 C ATOM 176 CG LEU A 12 5.872 3.726 -0.999 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.834 2.674 -1.254 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.939 4.726 -2.144 1.00 0.00 C ATOM 0 H LEU A 12 8.154 4.127 0.546 1.00 0.00 H new ATOM 0 HA LEU A 12 6.400 6.410 0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.767 3.675 1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.659 4.814 0.423 1.00 0.00 H new ATOM 0 HG LEU A 12 6.838 3.223 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.013 2.215 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.890 1.912 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.844 3.130 -1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.078 4.193 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.011 5.296 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.776 5.406 -1.985 1.00 0.00 H new ATOM 190 N CYS A 13 7.420 5.584 3.002 1.00 0.00 N ATOM 191 CA CYS A 13 7.416 6.129 4.390 1.00 0.00 C ATOM 192 C CYS A 13 8.830 6.410 4.885 1.00 0.00 C ATOM 193 O CYS A 13 9.038 6.959 5.965 1.00 0.00 O ATOM 194 CB CYS A 13 6.743 5.158 5.349 1.00 0.00 C ATOM 195 SG CYS A 13 7.682 3.641 5.732 1.00 0.00 S ATOM 0 H CYS A 13 8.095 4.839 2.827 1.00 0.00 H new ATOM 0 HA CYS A 13 6.858 7.065 4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.539 5.682 6.283 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.780 4.870 4.928 1.00 0.00 H new ATOM 200 N GLU A 14 9.761 6.040 4.060 1.00 0.00 N ATOM 201 CA GLU A 14 11.188 6.022 4.324 1.00 0.00 C ATOM 202 C GLU A 14 11.606 5.298 5.569 1.00 0.00 C ATOM 203 O GLU A 14 12.191 5.864 6.484 1.00 0.00 O ATOM 204 CB GLU A 14 11.984 7.307 4.037 1.00 0.00 C ATOM 205 CG GLU A 14 11.621 8.553 4.807 1.00 0.00 C ATOM 206 CD GLU A 14 12.605 9.648 4.512 1.00 0.00 C ATOM 207 OE1 GLU A 14 12.490 10.301 3.456 1.00 0.00 O ATOM 208 OE2 GLU A 14 13.552 9.858 5.312 1.00 0.00 O1- ATOM 0 H GLU A 14 9.541 5.719 3.117 1.00 0.00 H new ATOM 0 HA GLU A 14 11.518 5.378 3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.037 7.095 4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.885 7.530 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.615 8.876 4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.612 8.340 5.876 1.00 0.00 H new ATOM 215 N LEU A 15 11.219 4.055 5.626 1.00 0.00 N ATOM 216 CA LEU A 15 11.733 3.164 6.611 1.00 0.00 C ATOM 217 C LEU A 15 12.949 2.556 5.973 1.00 0.00 C ATOM 218 O LEU A 15 12.859 2.035 4.851 1.00 0.00 O ATOM 219 CB LEU A 15 10.740 2.058 6.944 1.00 0.00 C ATOM 220 CG LEU A 15 11.162 1.142 8.092 1.00 0.00 C ATOM 221 CD1 LEU A 15 11.065 1.853 9.415 1.00 0.00 C ATOM 222 CD2 LEU A 15 10.342 -0.102 8.116 1.00 0.00 C ATOM 0 H LEU A 15 10.540 3.638 4.990 1.00 0.00 H new ATOM 0 HA LEU A 15 11.944 3.689 7.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.782 2.513 7.194 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.582 1.451 6.053 1.00 0.00 H new ATOM 0 HG LEU A 15 12.203 0.865 7.924 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.371 1.178 10.214 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.718 2.726 9.408 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.036 2.171 9.583 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.665 -0.735 8.943 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.291 0.157 8.246 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.470 -0.640 7.177 1.00 0.00 H new ATOM 234 N MET A 16 14.051 2.644 6.623 1.00 0.00 N ATOM 235 CA MET A 16 15.284 2.227 6.067 1.00 0.00 C ATOM 236 C MET A 16 15.682 0.879 6.617 1.00 0.00 C ATOM 237 O MET A 16 15.663 0.659 7.827 1.00 0.00 O ATOM 238 CB MET A 16 16.341 3.287 6.349 1.00 0.00 C ATOM 239 CG MET A 16 17.685 2.970 5.770 1.00 0.00 C ATOM 240 SD MET A 16 18.854 4.353 5.883 1.00 0.00 S ATOM 241 CE MET A 16 18.838 4.658 7.652 1.00 0.00 C ATOM 0 H MET A 16 14.122 3.014 7.571 1.00 0.00 H new ATOM 0 HA MET A 16 15.185 2.115 4.987 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.000 4.242 5.950 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.440 3.410 7.428 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.102 2.106 6.288 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.566 2.688 4.724 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.818 5.016 7.968 1.00 0.00 H new ATOM 0 HE2 MET A 16 18.084 5.410 7.885 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.602 3.733 8.179 1.00 0.00 H new ATOM 251 N PHE A 17 16.027 -0.006 5.735 1.00 0.00 N ATOM 252 CA PHE A 17 16.392 -1.353 6.075 1.00 0.00 C ATOM 253 C PHE A 17 17.897 -1.532 5.838 1.00 0.00 C ATOM 254 O PHE A 17 18.538 -0.654 5.233 1.00 0.00 O ATOM 255 CB PHE A 17 15.616 -2.332 5.172 1.00 0.00 C ATOM 256 CG PHE A 17 14.117 -2.191 5.214 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.387 -2.717 6.265 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.440 -1.541 4.190 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.012 -2.598 6.295 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.066 -1.422 4.214 1.00 0.00 C ATOM 261 CZ PHE A 17 11.350 -1.951 5.266 1.00 0.00 C ATOM 0 H PHE A 17 16.065 0.189 4.734 1.00 0.00 H new ATOM 0 HA PHE A 17 16.153 -1.552 7.120 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.949 -2.195 4.143 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.877 -3.351 5.458 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.898 -3.225 7.069 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.997 -1.123 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.453 -3.010 7.122 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.552 -0.915 3.410 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.274 -1.861 5.287 1.00 0.00 H new ATOM 271 N PRO A 18 18.506 -2.622 6.350 1.00 0.00 N ATOM 272 CA PRO A 18 19.896 -2.937 6.048 1.00 0.00 C ATOM 273 C PRO A 18 20.038 -3.375 4.576 1.00 0.00 C ATOM 274 O PRO A 18 19.058 -3.821 3.960 1.00 0.00 O ATOM 275 CB PRO A 18 20.224 -4.125 6.977 1.00 0.00 C ATOM 276 CG PRO A 18 19.115 -4.180 7.967 1.00 0.00 C ATOM 277 CD PRO A 18 17.916 -3.595 7.289 1.00 0.00 C ATOM 0 HA PRO A 18 20.558 -2.084 6.196 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.292 -5.055 6.413 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.184 -3.981 7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.923 -5.207 8.279 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.367 -3.616 8.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.335 -4.357 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.245 -3.113 8.000 1.00 0.00 H new ATOM 285 N PRO A 19 21.248 -3.280 3.992 1.00 0.00 N ATOM 286 CA PRO A 19 21.501 -3.679 2.586 1.00 0.00 C ATOM 287 C PRO A 19 21.226 -5.140 2.327 1.00 0.00 C ATOM 288 O PRO A 19 20.961 -5.545 1.189 1.00 0.00 O ATOM 289 CB PRO A 19 22.991 -3.380 2.389 1.00 0.00 C ATOM 290 CG PRO A 19 23.315 -2.376 3.438 1.00 0.00 C ATOM 291 CD PRO A 19 22.472 -2.739 4.618 1.00 0.00 C ATOM 0 HA PRO A 19 20.844 -3.145 1.899 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.594 -4.281 2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.188 -2.988 1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.375 -2.402 3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.094 -1.365 3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.962 -3.477 5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.257 -1.873 5.244 1.00 0.00 H new ATOM 299 N ASN A 20 21.208 -5.917 3.372 1.00 0.00 N ATOM 300 CA ASN A 20 21.060 -7.335 3.213 1.00 0.00 C ATOM 301 C ASN A 20 19.615 -7.781 3.395 1.00 0.00 C ATOM 302 O ASN A 20 19.346 -8.971 3.483 1.00 0.00 O ATOM 303 CB ASN A 20 21.955 -8.111 4.192 1.00 0.00 C ATOM 304 CG ASN A 20 23.421 -7.758 4.097 1.00 0.00 C ATOM 305 OD1 ASN A 20 23.904 -6.865 4.798 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.142 -8.439 3.250 1.00 0.00 N ATOM 0 H ASN A 20 21.293 -5.596 4.336 1.00 0.00 H new ATOM 0 HA ASN A 20 21.370 -7.559 2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.612 -7.923 5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.836 -9.179 4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 20 25.138 -8.240 3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.710 -9.171 2.686 1.00 0.00 H new ATOM 313 N TYR A 21 18.692 -6.846 3.444 1.00 0.00 N ATOM 314 CA TYR A 21 17.343 -7.155 3.682 1.00 0.00 C ATOM 315 C TYR A 21 16.661 -7.714 2.451 1.00 0.00 C ATOM 316 O TYR A 21 16.931 -7.308 1.310 1.00 0.00 O ATOM 317 CB TYR A 21 16.662 -5.918 4.210 1.00 0.00 C ATOM 318 CG TYR A 21 15.221 -6.040 4.546 1.00 0.00 C ATOM 319 CD1 TYR A 21 14.833 -6.629 5.721 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.262 -5.535 3.707 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.504 -6.724 6.066 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.920 -5.608 4.034 1.00 0.00 C ATOM 323 CZ TYR A 21 12.546 -6.206 5.220 1.00 0.00 C ATOM 324 OH TYR A 21 11.213 -6.279 5.572 1.00 0.00 O ATOM 0 H TYR A 21 18.881 -5.852 3.316 1.00 0.00 H new ATOM 0 HA TYR A 21 17.274 -7.947 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.193 -5.593 5.105 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.772 -5.127 3.469 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.584 -7.026 6.388 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.559 -5.073 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.214 -7.200 6.991 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.173 -5.201 3.368 1.00 0.00 H new ATOM 0 HH TYR A 21 10.666 -5.868 4.870 1.00 0.00 H new ATOM 334 N ASP A 22 15.796 -8.632 2.740 1.00 0.00 N ATOM 335 CA ASP A 22 14.967 -9.376 1.803 1.00 0.00 C ATOM 336 C ASP A 22 14.191 -8.461 0.916 1.00 0.00 C ATOM 337 O ASP A 22 13.321 -7.705 1.373 1.00 0.00 O ATOM 338 CB ASP A 22 13.966 -10.251 2.554 1.00 0.00 C ATOM 339 CG ASP A 22 14.555 -11.401 3.318 1.00 0.00 C ATOM 340 OD1 ASP A 22 15.354 -11.174 4.224 1.00 0.00 O ATOM 341 OD2 ASP A 22 14.152 -12.557 3.075 1.00 0.00 O1- ATOM 0 H ASP A 22 15.626 -8.914 3.705 1.00 0.00 H new ATOM 0 HA ASP A 22 15.640 -9.988 1.202 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.411 -9.622 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.246 -10.645 1.837 1.00 0.00 H new ATOM 346 N GLN A 23 14.486 -8.558 -0.333 1.00 0.00 N ATOM 347 CA GLN A 23 13.859 -7.798 -1.379 1.00 0.00 C ATOM 348 C GLN A 23 12.350 -7.996 -1.403 1.00 0.00 C ATOM 349 O GLN A 23 11.606 -7.033 -1.486 1.00 0.00 O ATOM 350 CB GLN A 23 14.456 -8.197 -2.710 1.00 0.00 C ATOM 351 CG GLN A 23 15.896 -7.735 -2.938 1.00 0.00 C ATOM 352 CD GLN A 23 16.074 -6.255 -3.313 1.00 0.00 C ATOM 353 OE1 GLN A 23 17.034 -5.907 -3.988 1.00 0.00 O ATOM 354 NE2 GLN A 23 15.157 -5.392 -2.946 1.00 0.00 N ATOM 0 H GLN A 23 15.203 -9.196 -0.678 1.00 0.00 H new ATOM 0 HA GLN A 23 14.043 -6.741 -1.187 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.421 -9.283 -2.796 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.831 -7.794 -3.507 1.00 0.00 H new ATOM 0 HG2 GLN A 23 16.468 -7.932 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.332 -8.345 -3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.363 -5.699 -2.384 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.237 -4.414 -3.223 1.00 0.00 H new ATOM 363 N SER A 24 11.905 -9.223 -1.270 1.00 0.00 N ATOM 364 CA SER A 24 10.491 -9.506 -1.318 1.00 0.00 C ATOM 365 C SER A 24 9.783 -9.007 -0.056 1.00 0.00 C ATOM 366 O SER A 24 8.637 -8.555 -0.108 1.00 0.00 O ATOM 367 CB SER A 24 10.242 -10.986 -1.588 1.00 0.00 C ATOM 368 OG SER A 24 10.756 -11.342 -2.874 1.00 0.00 O ATOM 0 H SER A 24 12.500 -10.039 -1.128 1.00 0.00 H new ATOM 0 HA SER A 24 10.057 -8.956 -2.153 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.719 -11.590 -0.817 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.174 -11.198 -1.543 1.00 0.00 H new ATOM 0 HG SER A 24 10.594 -12.294 -3.039 1.00 0.00 H new ATOM 374 N LYS A 25 10.498 -9.018 1.067 1.00 0.00 N ATOM 375 CA LYS A 25 9.953 -8.484 2.297 1.00 0.00 C ATOM 376 C LYS A 25 9.880 -6.960 2.221 1.00 0.00 C ATOM 377 O LYS A 25 9.078 -6.327 2.885 1.00 0.00 O ATOM 378 CB LYS A 25 10.760 -8.918 3.488 1.00 0.00 C ATOM 379 CG LYS A 25 10.608 -10.388 3.819 1.00 0.00 C ATOM 380 CD LYS A 25 11.398 -10.728 5.051 1.00 0.00 C ATOM 381 CE LYS A 25 11.329 -12.214 5.409 1.00 0.00 C ATOM 382 NZ LYS A 25 11.803 -13.103 4.311 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.445 -9.388 1.143 1.00 0.00 H new ATOM 0 HA LYS A 25 8.945 -8.880 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.812 -8.703 3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.462 -8.326 4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.556 -10.626 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.950 -10.994 2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.439 -10.444 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.026 -10.139 5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.930 -12.395 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.301 -12.474 5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.812 -14.089 4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.164 -13.018 3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.764 -12.824 4.029 1.00 0.00 H new ATOM 396 N PHE A 26 10.743 -6.393 1.406 1.00 0.00 N ATOM 397 CA PHE A 26 10.746 -4.974 1.117 1.00 0.00 C ATOM 398 C PHE A 26 9.536 -4.632 0.259 1.00 0.00 C ATOM 399 O PHE A 26 8.776 -3.728 0.576 1.00 0.00 O ATOM 400 CB PHE A 26 12.058 -4.597 0.395 1.00 0.00 C ATOM 401 CG PHE A 26 12.078 -3.225 -0.220 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.184 -2.101 0.565 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.971 -3.073 -1.599 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.188 -0.849 -0.004 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.971 -1.820 -2.173 1.00 0.00 C ATOM 406 CZ PHE A 26 12.080 -0.704 -1.374 1.00 0.00 C ATOM 0 H PHE A 26 11.473 -6.912 0.918 1.00 0.00 H new ATOM 0 HA PHE A 26 10.687 -4.404 2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.880 -4.671 1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.247 -5.332 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.265 -2.202 1.637 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.887 -3.948 -2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.276 0.026 0.623 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.886 -1.714 -3.244 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.081 0.281 -1.816 1.00 0.00 H new ATOM 416 N GLU A 27 9.364 -5.390 -0.806 1.00 0.00 N ATOM 417 CA GLU A 27 8.270 -5.220 -1.751 1.00 0.00 C ATOM 418 C GLU A 27 6.929 -5.385 -1.080 1.00 0.00 C ATOM 419 O GLU A 27 6.014 -4.642 -1.364 1.00 0.00 O ATOM 420 CB GLU A 27 8.398 -6.186 -2.915 1.00 0.00 C ATOM 421 CG GLU A 27 9.659 -5.992 -3.725 1.00 0.00 C ATOM 422 CD GLU A 27 9.781 -6.994 -4.828 1.00 0.00 C ATOM 423 OE1 GLU A 27 10.033 -8.171 -4.541 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 9.624 -6.629 -6.012 1.00 0.00 O ATOM 0 H GLU A 27 9.991 -6.157 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 27 8.333 -4.203 -2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.374 -7.207 -2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.534 -6.070 -3.569 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.667 -4.987 -4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.526 -6.069 -3.069 1.00 0.00 H new ATOM 431 N GLU A 28 6.819 -6.332 -0.155 1.00 0.00 N ATOM 432 CA GLU A 28 5.562 -6.514 0.576 1.00 0.00 C ATOM 433 C GLU A 28 5.307 -5.371 1.479 1.00 0.00 C ATOM 434 O GLU A 28 4.156 -5.068 1.774 1.00 0.00 O ATOM 435 CB GLU A 28 5.472 -7.834 1.327 1.00 0.00 C ATOM 436 CG GLU A 28 6.446 -7.963 2.453 1.00 0.00 C ATOM 437 CD GLU A 28 6.258 -9.220 3.232 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.579 -10.313 2.723 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.793 -9.144 4.382 1.00 0.00 O1- ATOM 0 H GLU A 28 7.566 -6.976 0.106 1.00 0.00 H new ATOM 0 HA GLU A 28 4.779 -6.551 -0.181 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.462 -7.948 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.635 -8.651 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.461 -7.934 2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.340 -7.107 3.120 1.00 0.00 H new ATOM 446 N HIS A 29 6.346 -4.714 1.893 1.00 0.00 N ATOM 447 CA HIS A 29 6.169 -3.570 2.703 1.00 0.00 C ATOM 448 C HIS A 29 5.749 -2.403 1.821 1.00 0.00 C ATOM 449 O HIS A 29 4.879 -1.633 2.193 1.00 0.00 O ATOM 450 CB HIS A 29 7.397 -3.294 3.601 1.00 0.00 C ATOM 451 CG HIS A 29 7.420 -1.982 4.375 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.252 -1.874 5.743 1.00 0.00 N ATOM 453 CD2 HIS A 29 7.757 -0.771 3.963 1.00 0.00 C ATOM 454 CE1 HIS A 29 7.509 -0.581 6.096 1.00 0.00 C ATOM 455 NE2 HIS A 29 7.827 0.147 5.035 1.00 0.00 N ATOM 0 H HIS A 29 7.314 -4.955 1.681 1.00 0.00 H new ATOM 0 HA HIS A 29 5.364 -3.740 3.418 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.479 -4.110 4.319 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.288 -3.331 2.974 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.984 -2.627 6.376 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.955 -0.515 2.933 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.460 -0.201 7.106 1.00 0.00 H new ATOM 463 N VAL A 30 6.319 -2.324 0.620 1.00 0.00 N ATOM 464 CA VAL A 30 5.887 -1.309 -0.355 1.00 0.00 C ATOM 465 C VAL A 30 4.421 -1.556 -0.693 1.00 0.00 C ATOM 466 O VAL A 30 3.613 -0.645 -0.635 1.00 0.00 O ATOM 467 CB VAL A 30 6.767 -1.323 -1.646 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.365 -0.213 -2.600 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.238 -1.182 -1.291 1.00 0.00 C ATOM 0 H VAL A 30 7.068 -2.936 0.297 1.00 0.00 H new ATOM 0 HA VAL A 30 6.008 -0.320 0.088 1.00 0.00 H new ATOM 0 HB VAL A 30 6.606 -2.280 -2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.996 -0.250 -3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.322 -0.342 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.487 0.752 -2.108 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.835 -1.194 -2.203 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.397 -0.240 -0.765 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.539 -2.011 -0.650 1.00 0.00 H new ATOM 479 N GLU A 31 4.070 -2.817 -0.914 1.00 0.00 N ATOM 480 CA GLU A 31 2.694 -3.197 -1.213 1.00 0.00 C ATOM 481 C GLU A 31 1.771 -3.043 0.000 1.00 0.00 C ATOM 482 O GLU A 31 0.567 -3.168 -0.129 1.00 0.00 O ATOM 483 CB GLU A 31 2.589 -4.619 -1.734 1.00 0.00 C ATOM 484 CG GLU A 31 3.282 -4.870 -3.046 1.00 0.00 C ATOM 485 CD GLU A 31 2.972 -6.243 -3.565 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.941 -6.401 -4.248 1.00 0.00 O ATOM 487 OE2 GLU A 31 3.728 -7.195 -3.283 1.00 0.00 O1- ATOM 0 H GLU A 31 4.724 -3.599 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 31 2.369 -2.509 -1.994 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.004 -5.295 -0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.535 -4.873 -1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.969 -4.123 -3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.359 -4.760 -2.919 1.00 0.00 H new ATOM 494 N SER A 32 2.339 -2.830 1.167 1.00 0.00 N ATOM 495 CA SER A 32 1.542 -2.559 2.349 1.00 0.00 C ATOM 496 C SER A 32 1.157 -1.097 2.364 1.00 0.00 C ATOM 497 O SER A 32 0.116 -0.709 2.910 1.00 0.00 O ATOM 498 CB SER A 32 2.289 -2.932 3.623 1.00 0.00 C ATOM 499 OG SER A 32 2.483 -4.336 3.707 1.00 0.00 O ATOM 0 H SER A 32 3.347 -2.839 1.325 1.00 0.00 H new ATOM 0 HA SER A 32 0.642 -3.173 2.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.254 -2.426 3.644 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.729 -2.586 4.492 1.00 0.00 H new ATOM 0 HG SER A 32 2.877 -4.662 2.871 1.00 0.00 H new ATOM 505 N HIS A 33 2.010 -0.277 1.783 1.00 0.00 N ATOM 506 CA HIS A 33 1.695 1.121 1.630 1.00 0.00 C ATOM 507 C HIS A 33 0.706 1.337 0.543 1.00 0.00 C ATOM 508 O HIS A 33 0.001 2.349 0.527 1.00 0.00 O ATOM 509 CB HIS A 33 2.910 1.943 1.419 1.00 0.00 C ATOM 510 CG HIS A 33 3.693 2.066 2.649 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.649 3.144 3.488 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.481 1.169 3.230 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.416 2.851 4.543 1.00 0.00 C ATOM 514 NE2 HIS A 33 4.946 1.649 4.418 1.00 0.00 N ATOM 0 H HIS A 33 2.919 -0.556 1.413 1.00 0.00 H new ATOM 0 HA HIS A 33 1.241 1.450 2.565 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.524 1.493 0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.624 2.934 1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.719 0.199 2.820 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.580 3.509 5.384 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.571 1.179 5.072 1.00 0.00 H new ATOM 522 N TRP A 34 0.687 0.432 -0.394 1.00 0.00 N ATOM 523 CA TRP A 34 -0.322 0.377 -1.326 1.00 0.00 C ATOM 524 C TRP A 34 -1.553 -0.106 -0.567 1.00 0.00 C ATOM 525 O TRP A 34 -1.654 -1.269 -0.187 1.00 0.00 O ATOM 526 CB TRP A 34 0.075 -0.603 -2.368 1.00 0.00 C ATOM 527 CG TRP A 34 1.272 -0.304 -3.132 1.00 0.00 C ATOM 528 CD1 TRP A 34 2.238 0.600 -2.918 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.630 -1.016 -4.237 1.00 0.00 C ATOM 530 NE1 TRP A 34 3.145 0.495 -3.885 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.796 -0.500 -4.729 1.00 0.00 C ATOM 532 CE3 TRP A 34 1.028 -2.032 -4.839 1.00 0.00 C ATOM 533 CZ2 TRP A 34 3.408 -1.002 -5.875 1.00 0.00 C ATOM 534 CZ3 TRP A 34 1.584 -2.576 -5.974 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.780 -2.052 -6.494 1.00 0.00 C ATOM 0 H TRP A 34 1.402 -0.287 -0.505 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.520 1.333 -1.810 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.213 -1.571 -1.887 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.755 -0.710 -3.067 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.274 1.299 -2.095 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.978 1.077 -3.975 1.00 0.00 H new ATOM 0 HE3 TRP A 34 0.106 -2.430 -4.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.329 -0.586 -6.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.101 -3.407 -6.466 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.208 -2.480 -7.389 1.00 0.00 H new ATOM 546 N LYS A 35 -2.432 0.806 -0.316 1.00 0.00 N ATOM 547 CA LYS A 35 -3.526 0.612 0.554 1.00 0.00 C ATOM 548 C LYS A 35 -4.545 -0.274 -0.056 1.00 0.00 C ATOM 549 O LYS A 35 -5.170 0.041 -1.050 1.00 0.00 O ATOM 550 CB LYS A 35 -4.070 1.963 1.039 1.00 0.00 C ATOM 551 CG LYS A 35 -2.988 2.839 1.695 1.00 0.00 C ATOM 552 CD LYS A 35 -2.473 2.232 3.002 1.00 0.00 C ATOM 553 CE LYS A 35 -1.130 2.820 3.443 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.139 4.287 3.553 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.400 1.738 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.191 0.085 1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.503 2.500 0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.874 1.790 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.156 2.967 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.395 3.831 1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.211 2.395 3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.369 1.154 2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.855 2.393 4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.360 2.522 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.490 4.582 4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.832 4.705 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.101 4.613 3.776 1.00 0.00 H new ATOM 568 N VAL A 36 -4.668 -1.377 0.552 1.00 0.00 N ATOM 569 CA VAL A 36 -5.500 -2.428 0.097 1.00 0.00 C ATOM 570 C VAL A 36 -6.881 -2.390 0.745 1.00 0.00 C ATOM 571 O VAL A 36 -7.028 -2.305 1.968 1.00 0.00 O ATOM 572 CB VAL A 36 -4.804 -3.817 0.291 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.484 -4.111 1.755 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.609 -4.947 -0.338 1.00 0.00 C ATOM 0 H VAL A 36 -4.175 -1.593 1.419 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.656 -2.281 -0.972 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.851 -3.758 -0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.003 -5.086 1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.814 -3.343 2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.407 -4.114 2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.092 -5.893 -0.181 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.595 -4.992 0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.717 -4.765 -1.407 1.00 0.00 H new ATOM 584 N CYS A 37 -7.881 -2.397 -0.100 1.00 0.00 N ATOM 585 CA CYS A 37 -9.237 -2.450 0.301 1.00 0.00 C ATOM 586 C CYS A 37 -9.510 -3.911 0.553 1.00 0.00 C ATOM 587 O CYS A 37 -9.380 -4.700 -0.361 1.00 0.00 O ATOM 588 CB CYS A 37 -10.099 -1.953 -0.865 1.00 0.00 C ATOM 589 SG CYS A 37 -11.915 -1.933 -0.607 1.00 0.00 S ATOM 0 H CYS A 37 -7.755 -2.365 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.452 -1.842 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.781 -0.941 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.887 -2.577 -1.733 1.00 0.00 H new ATOM 594 N PRO A 38 -9.909 -4.302 1.754 1.00 0.00 N ATOM 595 CA PRO A 38 -10.108 -5.727 2.093 1.00 0.00 C ATOM 596 C PRO A 38 -11.280 -6.311 1.310 1.00 0.00 C ATOM 597 O PRO A 38 -11.355 -7.497 1.036 1.00 0.00 O ATOM 598 CB PRO A 38 -10.420 -5.696 3.595 1.00 0.00 C ATOM 599 CG PRO A 38 -10.922 -4.313 3.862 1.00 0.00 C ATOM 600 CD PRO A 38 -10.242 -3.407 2.867 1.00 0.00 C ATOM 0 HA PRO A 38 -9.245 -6.347 1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.168 -6.444 3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.531 -5.913 4.187 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.005 -4.266 3.751 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.693 -4.008 4.883 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.899 -2.598 2.548 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.350 -2.945 3.290 1.00 0.00 H new ATOM 608 N MET A 39 -12.139 -5.426 0.888 1.00 0.00 N ATOM 609 CA MET A 39 -13.344 -5.774 0.193 1.00 0.00 C ATOM 610 C MET A 39 -13.181 -5.703 -1.323 1.00 0.00 C ATOM 611 O MET A 39 -14.080 -6.054 -2.061 1.00 0.00 O ATOM 612 CB MET A 39 -14.455 -4.884 0.695 1.00 0.00 C ATOM 613 CG MET A 39 -14.897 -5.249 2.114 1.00 0.00 C ATOM 614 SD MET A 39 -15.880 -3.981 2.931 1.00 0.00 S ATOM 615 CE MET A 39 -14.633 -2.732 3.231 1.00 0.00 C ATOM 0 H MET A 39 -12.017 -4.422 1.021 1.00 0.00 H new ATOM 0 HA MET A 39 -13.594 -6.814 0.401 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.122 -3.846 0.676 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.309 -4.957 0.021 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.475 -6.172 2.076 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.012 -5.451 2.717 1.00 0.00 H new ATOM 0 HE1 MET A 39 -15.115 -1.803 3.535 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.963 -3.069 4.022 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.061 -2.563 2.319 1.00 0.00 H new ATOM 625 N CYS A 40 -12.044 -5.221 -1.779 1.00 0.00 N ATOM 626 CA CYS A 40 -11.743 -5.231 -3.206 1.00 0.00 C ATOM 627 C CYS A 40 -10.530 -6.101 -3.486 1.00 0.00 C ATOM 628 O CYS A 40 -10.337 -6.584 -4.604 1.00 0.00 O ATOM 629 CB CYS A 40 -11.447 -3.829 -3.691 1.00 0.00 C ATOM 630 SG CYS A 40 -12.786 -2.802 -4.125 1.00 0.00 S ATOM 0 H CYS A 40 -11.314 -4.819 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.613 -5.629 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.878 -3.321 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.795 -3.909 -4.561 1.00 0.00 H new ATOM 635 N SER A 41 -9.714 -6.279 -2.447 1.00 0.00 N ATOM 636 CA SER A 41 -8.415 -6.927 -2.499 1.00 0.00 C ATOM 637 C SER A 41 -7.505 -6.179 -3.483 1.00 0.00 C ATOM 638 O SER A 41 -6.572 -6.730 -4.063 1.00 0.00 O ATOM 639 CB SER A 41 -8.503 -8.461 -2.749 1.00 0.00 C ATOM 640 OG SER A 41 -9.119 -8.812 -3.982 1.00 0.00 O ATOM 0 H SER A 41 -9.956 -5.960 -1.509 1.00 0.00 H new ATOM 0 HA SER A 41 -7.954 -6.860 -1.513 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.497 -8.881 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.060 -8.920 -1.933 1.00 0.00 H new ATOM 0 HG SER A 41 -9.298 -8.000 -4.501 1.00 0.00 H new ATOM 646 N GLU A 42 -7.765 -4.877 -3.600 1.00 0.00 N ATOM 647 CA GLU A 42 -7.071 -4.029 -4.435 1.00 0.00 C ATOM 648 C GLU A 42 -6.282 -3.135 -3.622 1.00 0.00 C ATOM 649 O GLU A 42 -6.744 -2.604 -2.609 1.00 0.00 O ATOM 650 CB GLU A 42 -7.982 -3.214 -5.289 1.00 0.00 C ATOM 651 CG GLU A 42 -8.618 -3.944 -6.414 1.00 0.00 C ATOM 652 CD GLU A 42 -9.419 -2.999 -7.257 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.822 -2.236 -8.019 1.00 0.00 O ATOM 654 OE2 GLU A 42 -10.663 -2.977 -7.146 1.00 0.00 O1- ATOM 0 H GLU A 42 -8.504 -4.411 -3.074 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.446 -4.635 -5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.767 -2.796 -4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.418 -2.374 -5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.853 -4.427 -7.022 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.263 -4.733 -6.027 1.00 0.00 H new ATOM 661 N GLN A 43 -5.153 -2.985 -4.071 1.00 0.00 N ATOM 662 CA GLN A 43 -4.138 -2.193 -3.492 1.00 0.00 C ATOM 663 C GLN A 43 -4.107 -0.895 -4.263 1.00 0.00 C ATOM 664 O GLN A 43 -4.026 -0.891 -5.493 1.00 0.00 O ATOM 665 CB GLN A 43 -2.847 -2.967 -3.686 1.00 0.00 C ATOM 666 CG GLN A 43 -2.909 -4.367 -3.084 1.00 0.00 C ATOM 667 CD GLN A 43 -1.664 -5.208 -3.295 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.756 -6.430 -3.400 1.00 0.00 O ATOM 669 NE2 GLN A 43 -0.512 -4.600 -3.328 1.00 0.00 N ATOM 0 H GLN A 43 -4.850 -3.440 -4.932 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.291 -1.980 -2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.629 -3.042 -4.751 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.025 -2.415 -3.231 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.093 -4.279 -2.013 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.762 -4.893 -3.512 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.468 -3.585 -3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.346 -5.139 -3.444 1.00 0.00 H new ATOM 678 N PHE A 44 -4.208 0.174 -3.564 1.00 0.00 N ATOM 679 CA PHE A 44 -4.208 1.473 -4.147 1.00 0.00 C ATOM 680 C PHE A 44 -2.868 2.097 -3.963 1.00 0.00 C ATOM 681 O PHE A 44 -2.263 1.948 -2.914 1.00 0.00 O ATOM 682 CB PHE A 44 -5.328 2.333 -3.560 1.00 0.00 C ATOM 683 CG PHE A 44 -6.690 1.884 -4.007 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.315 0.800 -3.415 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.330 2.531 -5.042 1.00 0.00 C ATOM 686 CE1 PHE A 44 -8.546 0.374 -3.850 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.564 2.114 -5.477 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.172 1.033 -4.884 1.00 0.00 C ATOM 0 H PHE A 44 -4.295 0.176 -2.548 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.403 1.393 -5.216 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.276 2.299 -2.472 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.176 3.372 -3.854 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.829 0.283 -2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.855 3.377 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.022 -0.475 -3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.057 2.635 -6.285 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.140 0.701 -5.229 1.00 0.00 H new ATOM 698 N PRO A 45 -2.392 2.816 -4.971 1.00 0.00 N ATOM 699 CA PRO A 45 -1.042 3.363 -4.984 1.00 0.00 C ATOM 700 C PRO A 45 -0.784 4.329 -3.826 1.00 0.00 C ATOM 701 O PRO A 45 -1.716 4.868 -3.227 1.00 0.00 O ATOM 702 CB PRO A 45 -0.986 4.124 -6.325 1.00 0.00 C ATOM 703 CG PRO A 45 -2.403 4.385 -6.678 1.00 0.00 C ATOM 704 CD PRO A 45 -3.152 3.200 -6.176 1.00 0.00 C ATOM 0 HA PRO A 45 -0.289 2.582 -4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.426 5.054 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.490 3.532 -7.094 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.762 5.304 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.526 4.502 -7.755 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.187 3.447 -5.939 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.176 2.396 -6.912 1.00 0.00 H new ATOM 712 N PRO A 46 0.482 4.582 -3.503 1.00 0.00 N ATOM 713 CA PRO A 46 0.848 5.561 -2.473 1.00 0.00 C ATOM 714 C PRO A 46 0.485 6.969 -2.946 1.00 0.00 C ATOM 715 O PRO A 46 0.391 7.907 -2.168 1.00 0.00 O ATOM 716 CB PRO A 46 2.363 5.410 -2.356 1.00 0.00 C ATOM 717 CG PRO A 46 2.790 4.783 -3.643 1.00 0.00 C ATOM 718 CD PRO A 46 1.660 3.925 -4.090 1.00 0.00 C ATOM 0 HA PRO A 46 0.335 5.404 -1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.846 6.376 -2.209 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.633 4.786 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.017 5.545 -4.389 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.695 4.192 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.595 3.880 -5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.768 2.900 -3.734 1.00 0.00 H new ATOM 726 N ASP A 47 0.255 7.063 -4.243 1.00 0.00 N ATOM 727 CA ASP A 47 -0.135 8.278 -4.930 1.00 0.00 C ATOM 728 C ASP A 47 -1.621 8.557 -4.705 1.00 0.00 C ATOM 729 O ASP A 47 -2.127 9.618 -5.064 1.00 0.00 O ATOM 730 CB ASP A 47 0.109 8.115 -6.438 1.00 0.00 C ATOM 731 CG ASP A 47 1.527 7.715 -6.777 1.00 0.00 C ATOM 732 OD1 ASP A 47 2.419 8.597 -6.816 1.00 0.00 O ATOM 733 OD2 ASP A 47 1.779 6.507 -6.995 1.00 0.00 O1- ATOM 0 H ASP A 47 0.338 6.263 -4.870 1.00 0.00 H new ATOM 0 HA ASP A 47 0.456 9.106 -4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.576 7.364 -6.830 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.126 9.054 -6.940 1.00 0.00 H new ATOM 738 N TYR A 48 -2.315 7.603 -4.106 1.00 0.00 N ATOM 739 CA TYR A 48 -3.683 7.694 -3.849 1.00 0.00 C ATOM 740 C TYR A 48 -3.801 8.340 -2.503 1.00 0.00 C ATOM 741 O TYR A 48 -2.891 8.233 -1.651 1.00 0.00 O ATOM 742 CB TYR A 48 -4.277 6.286 -3.812 1.00 0.00 C ATOM 743 CG TYR A 48 -5.685 6.168 -4.311 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.933 6.177 -5.670 1.00 0.00 C ATOM 745 CD2 TYR A 48 -6.756 6.022 -3.446 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.204 6.051 -6.165 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.043 5.885 -3.928 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.264 5.899 -5.293 1.00 0.00 C ATOM 749 OH TYR A 48 -9.545 5.753 -5.788 1.00 0.00 O ATOM 0 H TYR A 48 -1.898 6.728 -3.788 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.212 8.266 -4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.643 5.627 -4.405 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.242 5.922 -2.785 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.107 6.286 -6.357 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.583 6.015 -2.380 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.376 6.070 -7.231 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.871 5.768 -3.244 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.174 5.656 -5.043 1.00 0.00 H new ATOM 759 N ASP A 49 -4.866 8.943 -2.301 1.00 0.00 N ATOM 760 CA ASP A 49 -5.113 9.707 -1.139 1.00 0.00 C ATOM 761 C ASP A 49 -5.772 8.828 -0.129 1.00 0.00 C ATOM 762 O ASP A 49 -6.680 8.064 -0.464 1.00 0.00 O ATOM 763 CB ASP A 49 -6.065 10.844 -1.456 1.00 0.00 C ATOM 764 CG ASP A 49 -6.011 11.950 -0.424 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.140 11.674 0.774 1.00 0.00 O ATOM 766 OD2 ASP A 49 -5.874 13.113 -0.799 1.00 0.00 O1- ATOM 0 H ASP A 49 -5.646 8.934 -2.959 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.171 10.107 -0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.822 11.254 -2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.082 10.456 -1.515 1.00 0.00 H new ATOM 771 N GLN A 50 -5.335 8.934 1.082 1.00 0.00 N ATOM 772 CA GLN A 50 -5.929 8.213 2.194 1.00 0.00 C ATOM 773 C GLN A 50 -7.372 8.602 2.389 1.00 0.00 C ATOM 774 O GLN A 50 -8.180 7.763 2.670 1.00 0.00 O ATOM 775 CB GLN A 50 -5.140 8.398 3.495 1.00 0.00 C ATOM 776 CG GLN A 50 -3.899 7.527 3.600 1.00 0.00 C ATOM 777 CD GLN A 50 -4.189 6.068 4.010 1.00 0.00 C ATOM 778 OE1 GLN A 50 -3.344 5.417 4.616 1.00 0.00 O ATOM 779 NE2 GLN A 50 -5.370 5.557 3.741 1.00 0.00 N ATOM 0 H GLN A 50 -4.548 9.526 1.346 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.888 7.155 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.845 9.444 3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.795 8.180 4.338 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.385 7.528 2.639 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.218 7.969 4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.062 6.111 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.594 4.607 4.037 1.00 0.00 H new ATOM 788 N GLN A 51 -7.683 9.860 2.155 1.00 0.00 N ATOM 789 CA GLN A 51 -9.039 10.377 2.300 1.00 0.00 C ATOM 790 C GLN A 51 -9.926 9.691 1.291 1.00 0.00 C ATOM 791 O GLN A 51 -10.996 9.188 1.624 1.00 0.00 O ATOM 792 CB GLN A 51 -9.070 11.878 2.024 1.00 0.00 C ATOM 793 CG GLN A 51 -8.140 12.698 2.888 1.00 0.00 C ATOM 794 CD GLN A 51 -8.049 14.124 2.410 1.00 0.00 C ATOM 795 OE1 GLN A 51 -8.805 14.992 2.842 1.00 0.00 O ATOM 796 NE2 GLN A 51 -7.163 14.369 1.494 1.00 0.00 N ATOM 0 H GLN A 51 -7.004 10.560 1.857 1.00 0.00 H new ATOM 0 HA GLN A 51 -9.383 10.190 3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -8.815 12.047 0.978 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -10.089 12.239 2.166 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.492 12.682 3.919 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.147 12.248 2.883 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.554 13.622 1.161 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -7.076 15.309 1.107 1.00 0.00 H new ATOM 805 N VAL A 52 -9.428 9.610 0.066 1.00 0.00 N ATOM 806 CA VAL A 52 -10.159 9.017 -1.025 1.00 0.00 C ATOM 807 C VAL A 52 -10.281 7.521 -0.799 1.00 0.00 C ATOM 808 O VAL A 52 -11.347 6.942 -0.983 1.00 0.00 O ATOM 809 CB VAL A 52 -9.463 9.344 -2.369 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.110 8.650 -3.545 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.482 10.837 -2.595 1.00 0.00 C ATOM 0 H VAL A 52 -8.504 9.956 -0.192 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.165 9.434 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.439 8.978 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.581 8.916 -4.460 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.065 7.571 -3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.151 8.962 -3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.992 11.068 -3.541 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.514 11.187 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.954 11.335 -1.782 1.00 0.00 H new ATOM 821 N PHE A 53 -9.211 6.932 -0.309 1.00 0.00 N ATOM 822 CA PHE A 53 -9.179 5.524 -0.004 1.00 0.00 C ATOM 823 C PHE A 53 -10.156 5.193 1.108 1.00 0.00 C ATOM 824 O PHE A 53 -10.905 4.235 1.003 1.00 0.00 O ATOM 825 CB PHE A 53 -7.762 5.062 0.370 1.00 0.00 C ATOM 826 CG PHE A 53 -7.697 3.617 0.771 1.00 0.00 C ATOM 827 CD1 PHE A 53 -7.883 2.619 -0.169 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.468 3.258 2.091 1.00 0.00 C ATOM 829 CE1 PHE A 53 -7.844 1.294 0.199 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.424 1.930 2.462 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.613 0.950 1.518 1.00 0.00 C ATOM 0 H PHE A 53 -8.338 7.421 -0.112 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.480 4.986 -0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.097 5.227 -0.478 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.391 5.677 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.060 2.883 -1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.323 4.026 2.836 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.994 0.523 -0.542 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.241 1.661 3.492 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.581 -0.090 1.807 1.00 0.00 H new ATOM 841 N GLU A 54 -10.174 6.007 2.161 1.00 0.00 N ATOM 842 CA GLU A 54 -11.074 5.745 3.280 1.00 0.00 C ATOM 843 C GLU A 54 -12.513 5.862 2.850 1.00 0.00 C ATOM 844 O GLU A 54 -13.349 5.076 3.263 1.00 0.00 O ATOM 845 CB GLU A 54 -10.804 6.651 4.473 1.00 0.00 C ATOM 846 CG GLU A 54 -9.427 6.477 5.064 1.00 0.00 C ATOM 847 CD GLU A 54 -9.235 7.259 6.324 1.00 0.00 C ATOM 848 OE1 GLU A 54 -9.454 8.492 6.324 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -8.882 6.646 7.354 1.00 0.00 O ATOM 0 H GLU A 54 -9.589 6.836 2.263 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.880 4.722 3.602 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -10.930 7.689 4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -11.549 6.454 5.244 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.255 5.420 5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.681 6.786 4.332 1.00 0.00 H new ATOM 856 N ARG A 55 -12.794 6.811 1.976 1.00 0.00 N ATOM 857 CA ARG A 55 -14.151 6.982 1.480 1.00 0.00 C ATOM 858 C ARG A 55 -14.523 5.849 0.546 1.00 0.00 C ATOM 859 O ARG A 55 -15.662 5.403 0.526 1.00 0.00 O ATOM 860 CB ARG A 55 -14.377 8.361 0.853 1.00 0.00 C ATOM 861 CG ARG A 55 -14.748 9.462 1.872 1.00 0.00 C ATOM 862 CD ARG A 55 -13.701 9.621 2.968 1.00 0.00 C ATOM 863 NE ARG A 55 -14.113 10.546 4.027 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.445 10.738 5.178 1.00 0.00 C ATOM 865 NH1 ARG A 55 -12.298 10.092 5.404 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -13.933 11.567 6.099 1.00 0.00 N ATOM 0 H ARG A 55 -12.112 7.468 1.598 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.825 6.938 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.473 8.660 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.171 8.285 0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.868 10.411 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.710 9.224 2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.492 8.645 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.771 9.977 2.525 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.968 11.083 3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.927 9.451 4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.793 10.240 6.278 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.813 12.055 5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.427 11.713 6.973 1.00 0.00 H new ATOM 880 N HIS A 56 -13.543 5.366 -0.197 1.00 0.00 N ATOM 881 CA HIS A 56 -13.702 4.186 -1.023 1.00 0.00 C ATOM 882 C HIS A 56 -14.086 2.997 -0.146 1.00 0.00 C ATOM 883 O HIS A 56 -15.071 2.345 -0.399 1.00 0.00 O ATOM 884 CB HIS A 56 -12.401 3.907 -1.825 1.00 0.00 C ATOM 885 CG HIS A 56 -12.344 2.580 -2.553 1.00 0.00 C ATOM 886 ND1 HIS A 56 -12.941 2.330 -3.765 1.00 0.00 N ATOM 887 CD2 HIS A 56 -11.715 1.432 -2.203 1.00 0.00 C ATOM 888 CE1 HIS A 56 -12.676 1.047 -4.099 1.00 0.00 C ATOM 889 NE2 HIS A 56 -11.926 0.454 -3.174 1.00 0.00 N ATOM 0 H HIS A 56 -12.613 5.783 -0.243 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.501 4.352 -1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.269 4.706 -2.555 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.556 3.959 -1.139 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.487 2.994 -4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.135 1.295 -1.303 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.028 0.566 -5.000 1.00 0.00 H new ATOM 897 N VAL A 57 -13.367 2.800 0.939 1.00 0.00 N ATOM 898 CA VAL A 57 -13.606 1.657 1.819 1.00 0.00 C ATOM 899 C VAL A 57 -14.972 1.813 2.495 1.00 0.00 C ATOM 900 O VAL A 57 -15.731 0.848 2.641 1.00 0.00 O ATOM 901 CB VAL A 57 -12.480 1.505 2.878 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.723 0.298 3.764 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.138 1.359 2.197 1.00 0.00 C ATOM 0 H VAL A 57 -12.609 3.413 1.240 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.602 0.749 1.216 1.00 0.00 H new ATOM 0 HB VAL A 57 -12.483 2.402 3.497 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.919 0.216 4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.675 0.413 4.282 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.749 -0.603 3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.357 1.253 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.148 0.476 1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.940 2.243 1.591 1.00 0.00 H new ATOM 913 N GLN A 58 -15.301 3.047 2.829 1.00 0.00 N ATOM 914 CA GLN A 58 -16.581 3.389 3.406 1.00 0.00 C ATOM 915 C GLN A 58 -17.746 3.067 2.487 1.00 0.00 C ATOM 916 O GLN A 58 -18.804 2.683 2.959 1.00 0.00 O ATOM 917 CB GLN A 58 -16.620 4.848 3.844 1.00 0.00 C ATOM 918 CG GLN A 58 -15.951 5.105 5.186 1.00 0.00 C ATOM 919 CD GLN A 58 -16.721 4.477 6.338 1.00 0.00 C ATOM 920 OE1 GLN A 58 -17.597 5.108 6.929 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.416 3.249 6.667 1.00 0.00 N ATOM 0 H GLN A 58 -14.679 3.846 2.705 1.00 0.00 H new ATOM 0 HA GLN A 58 -16.696 2.762 4.290 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.134 5.459 3.083 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -17.659 5.174 3.898 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.937 4.706 5.168 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.867 6.179 5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.685 2.751 6.159 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.909 2.789 7.432 1.00 0.00 H new ATOM 930 N THR A 59 -17.547 3.162 1.181 1.00 0.00 N ATOM 931 CA THR A 59 -18.619 2.874 0.249 1.00 0.00 C ATOM 932 C THR A 59 -18.918 1.379 0.209 1.00 0.00 C ATOM 933 O THR A 59 -20.030 0.968 -0.138 1.00 0.00 O ATOM 934 CB THR A 59 -18.383 3.426 -1.191 1.00 0.00 C ATOM 935 OG1 THR A 59 -17.195 2.877 -1.786 1.00 0.00 O ATOM 936 CG2 THR A 59 -18.298 4.940 -1.184 1.00 0.00 C ATOM 0 H THR A 59 -16.663 3.433 0.749 1.00 0.00 H new ATOM 0 HA THR A 59 -19.488 3.409 0.632 1.00 0.00 H new ATOM 0 HB THR A 59 -19.239 3.119 -1.792 1.00 0.00 H new ATOM 0 HG1 THR A 59 -16.553 2.648 -1.082 1.00 0.00 H new ATOM 0 HG21 THR A 59 -18.133 5.300 -2.200 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.229 5.355 -0.799 1.00 0.00 H new ATOM 0 HG23 THR A 59 -17.470 5.255 -0.549 1.00 0.00 H new ATOM 944 N HIS A 60 -17.939 0.575 0.626 1.00 0.00 N ATOM 945 CA HIS A 60 -18.097 -0.874 0.694 1.00 0.00 C ATOM 946 C HIS A 60 -18.887 -1.243 1.927 1.00 0.00 C ATOM 947 O HIS A 60 -19.458 -2.319 2.007 1.00 0.00 O ATOM 948 CB HIS A 60 -16.747 -1.604 0.698 1.00 0.00 C ATOM 949 CG HIS A 60 -15.979 -1.503 -0.573 1.00 0.00 C ATOM 950 ND1 HIS A 60 -15.717 -2.568 -1.403 1.00 0.00 N ATOM 951 CD2 HIS A 60 -15.422 -0.425 -1.157 1.00 0.00 C ATOM 952 CE1 HIS A 60 -15.008 -2.098 -2.446 1.00 0.00 C ATOM 953 NE2 HIS A 60 -14.835 -0.788 -2.340 1.00 0.00 N ATOM 0 H HIS A 60 -17.022 0.909 0.923 1.00 0.00 H new ATOM 0 HA HIS A 60 -18.635 -1.190 -0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -16.136 -1.205 1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -16.920 -2.657 0.919 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.006 -3.535 -1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -15.436 0.576 -0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -14.632 -2.704 -3.257 1.00 0.00 H new ATOM 961 N PHE A 61 -18.893 -0.345 2.899 1.00 0.00 N ATOM 962 CA PHE A 61 -19.721 -0.508 4.076 1.00 0.00 C ATOM 963 C PHE A 61 -21.075 0.118 3.819 1.00 0.00 C ATOM 964 O PHE A 61 -22.097 -0.316 4.357 1.00 0.00 O ATOM 965 CB PHE A 61 -19.083 0.135 5.309 1.00 0.00 C ATOM 966 CG PHE A 61 -17.863 -0.568 5.820 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.975 -1.802 6.430 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.612 0.002 5.703 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.865 -2.455 6.915 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.495 -0.645 6.190 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.624 -1.875 6.795 1.00 0.00 C ATOM 0 H PHE A 61 -18.331 0.506 2.893 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.827 -1.574 4.275 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.819 1.165 5.069 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.825 0.174 6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.948 -2.261 6.528 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.506 0.965 5.225 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.968 -3.420 7.388 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.521 -0.187 6.097 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.751 -2.384 7.175 1.00 0.00 H new ATOM 981 N ASP A 62 -21.074 1.131 2.965 1.00 0.00 N ATOM 982 CA ASP A 62 -22.286 1.858 2.596 1.00 0.00 C ATOM 983 C ASP A 62 -23.178 0.970 1.811 1.00 0.00 C ATOM 984 O ASP A 62 -24.375 0.835 2.083 1.00 0.00 O ATOM 985 CB ASP A 62 -21.923 3.093 1.786 1.00 0.00 C ATOM 986 CG ASP A 62 -23.108 3.778 1.169 1.00 0.00 C ATOM 987 OD1 ASP A 62 -23.858 4.459 1.883 1.00 0.00 O ATOM 988 OD2 ASP A 62 -23.275 3.674 -0.061 1.00 0.00 O1- ATOM 0 H ASP A 62 -20.231 1.475 2.505 1.00 0.00 H new ATOM 0 HA ASP A 62 -22.807 2.175 3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.401 3.800 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -21.227 2.808 0.997 1.00 0.00 H new ATOM 993 N GLN A 63 -22.566 0.372 0.841 1.00 0.00 N ATOM 994 CA GLN A 63 -23.155 -0.623 -0.051 1.00 0.00 C ATOM 995 C GLN A 63 -24.325 -0.058 -0.865 1.00 0.00 C ATOM 996 O GLN A 63 -25.087 -0.817 -1.455 1.00 0.00 O ATOM 997 CB GLN A 63 -23.621 -1.838 0.753 1.00 0.00 C ATOM 998 CG GLN A 63 -22.517 -2.510 1.532 1.00 0.00 C ATOM 999 CD GLN A 63 -23.038 -3.518 2.510 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -23.194 -4.691 2.190 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -23.293 -3.075 3.727 1.00 0.00 N ATOM 0 H GLN A 63 -21.588 0.562 0.622 1.00 0.00 H new ATOM 0 HA GLN A 63 -22.380 -0.921 -0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -24.404 -1.526 1.445 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -24.067 -2.563 0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -21.834 -3.000 0.839 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -21.941 -1.754 2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -23.150 -2.090 3.952 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -23.633 -3.717 4.443 1.00 0.00 H new ATOM 1010 N ASN A 64 -24.446 1.277 -0.892 1.00 0.00 N ATOM 1011 CA ASN A 64 -25.548 1.996 -1.541 1.00 0.00 C ATOM 1012 C ASN A 64 -26.861 1.566 -0.887 1.00 0.00 C ATOM 1013 O ASN A 64 -27.934 1.548 -1.505 1.00 0.00 O ATOM 1014 CB ASN A 64 -25.537 1.774 -3.068 1.00 0.00 C ATOM 1015 CG ASN A 64 -26.471 2.708 -3.836 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -26.998 2.346 -4.886 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -26.652 3.925 -3.361 1.00 0.00 N ATOM 0 H ASN A 64 -23.766 1.898 -0.454 1.00 0.00 H new ATOM 0 HA ASN A 64 -25.430 3.070 -1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -24.520 1.908 -3.438 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -25.818 0.742 -3.277 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -27.239 4.588 -3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -26.205 4.203 -2.488 1.00 0.00 H new ATOM 1024 N VAL A 65 -26.733 1.268 0.411 1.00 0.00 N ATOM 1025 CA VAL A 65 -27.791 0.772 1.257 1.00 0.00 C ATOM 1026 C VAL A 65 -28.420 -0.470 0.639 1.00 0.00 C ATOM 1027 O VAL A 65 -29.488 -0.411 0.012 1.00 0.00 O ATOM 1028 CB VAL A 65 -28.869 1.848 1.619 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -29.880 1.302 2.629 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -28.209 3.109 2.167 1.00 0.00 C ATOM 0 H VAL A 65 -25.848 1.375 0.908 1.00 0.00 H new ATOM 0 HA VAL A 65 -27.331 0.502 2.208 1.00 0.00 H new ATOM 0 HB VAL A 65 -29.404 2.101 0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -30.616 2.072 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -30.385 0.434 2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -29.361 1.010 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -28.976 3.844 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -27.642 2.862 3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -27.536 3.523 1.416 1.00 0.00 H new ATOM 1040 N LEU A 66 -27.696 -1.568 0.716 1.00 0.00 N ATOM 1041 CA LEU A 66 -28.183 -2.821 0.221 1.00 0.00 C ATOM 1042 C LEU A 66 -29.214 -3.305 1.218 1.00 0.00 C ATOM 1043 O LEU A 66 -28.878 -3.790 2.301 1.00 0.00 O ATOM 1044 CB LEU A 66 -27.004 -3.821 0.048 1.00 0.00 C ATOM 1045 CG LEU A 66 -27.257 -5.130 -0.748 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -25.934 -5.819 -1.040 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -28.166 -6.100 0.000 1.00 0.00 C ATOM 0 H LEU A 66 -26.761 -1.608 1.122 1.00 0.00 H new ATOM 0 HA LEU A 66 -28.642 -2.724 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -26.186 -3.289 -0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -26.656 -4.099 1.043 1.00 0.00 H new ATOM 0 HG LEU A 66 -27.757 -4.849 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -26.117 -6.737 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -25.301 -5.156 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -25.434 -6.059 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -28.311 -6.999 -0.600 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -27.707 -6.369 0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -29.131 -5.627 0.184 1.00 0.00 H new ATOM 1059 N ASN A 67 -30.449 -3.087 0.890 1.00 0.00 N ATOM 1060 CA ASN A 67 -31.531 -3.438 1.767 1.00 0.00 C ATOM 1061 C ASN A 67 -31.897 -4.884 1.568 1.00 0.00 C ATOM 1062 O ASN A 67 -32.142 -5.606 2.517 1.00 0.00 O ATOM 1063 CB ASN A 67 -32.748 -2.545 1.505 1.00 0.00 C ATOM 1064 CG ASN A 67 -33.885 -2.781 2.491 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -33.662 -3.125 3.660 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -35.098 -2.597 2.036 1.00 0.00 N ATOM 0 H ASN A 67 -30.739 -2.662 0.009 1.00 0.00 H new ATOM 0 HA ASN A 67 -31.210 -3.287 2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -32.442 -1.500 1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -33.110 -2.722 0.492 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -35.900 -2.737 2.651 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -35.242 -2.314 1.067 1.00 0.00 H new ATOM 1073 N PHE A 68 -31.897 -5.318 0.339 1.00 0.00 N ATOM 1074 CA PHE A 68 -32.280 -6.671 0.042 1.00 0.00 C ATOM 1075 C PHE A 68 -31.623 -7.089 -1.254 1.00 0.00 C ATOM 1076 O PHE A 68 -30.875 -8.078 -1.308 1.00 0.00 O ATOM 1077 CB PHE A 68 -33.818 -6.752 -0.058 1.00 0.00 C ATOM 1078 CG PHE A 68 -34.384 -8.143 -0.132 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -34.451 -8.930 1.005 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -34.862 -8.656 -1.325 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -34.980 -10.202 0.955 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -35.395 -9.929 -1.379 1.00 0.00 C ATOM 1083 CZ PHE A 68 -35.454 -10.702 -0.240 1.00 0.00 C ATOM 0 H PHE A 68 -31.637 -4.757 -0.472 1.00 0.00 H new ATOM 0 HA PHE A 68 -31.954 -7.347 0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -34.249 -6.247 0.807 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -34.138 -6.200 -0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -34.084 -8.542 1.944 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -34.818 -8.056 -2.222 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -35.023 -10.806 1.849 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -35.766 -10.319 -2.315 1.00 0.00 H new ATOM 0 HZ PHE A 68 -35.871 -11.698 -0.283 1.00 0.00 H new ATOM 1093 N ASP A 69 -31.871 -6.313 -2.268 1.00 0.00 N ATOM 1094 CA ASP A 69 -31.343 -6.539 -3.589 1.00 0.00 C ATOM 1095 C ASP A 69 -30.057 -5.748 -3.775 1.00 0.00 C ATOM 1096 O ASP A 69 -29.027 -6.360 -4.045 1.00 0.00 O ATOM 1097 CB ASP A 69 -32.389 -6.182 -4.663 1.00 0.00 C ATOM 1098 CG ASP A 69 -32.810 -4.728 -4.648 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -33.253 -4.222 -3.592 1.00 0.00 O ATOM 1100 OD2 ASP A 69 -32.745 -4.061 -5.699 1.00 0.00 O1- ATOM 1101 OXT ASP A 69 -30.059 -4.518 -3.555 1.00 0.00 O ATOM 0 H ASP A 69 -32.461 -5.483 -2.201 1.00 0.00 H new ATOM 0 HA ASP A 69 -31.110 -7.598 -3.703 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -31.983 -6.423 -5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -33.270 -6.807 -4.520 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 6.931 1.850 4.504 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -12.910 -1.165 -2.558 1.00 0.00 ZN