USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 ASN : amide:sc= -6.3! C(o=-6.4!,f=-11!) USER MOD Set 1.2: A 47 THR OG1 : rot 160:sc= -0.0561 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -66:sc= 1.17 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.275! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0177 USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00165 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.977 K(o=-0.98,f=-2.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.315) USER MOD Single : A 51 HIS : no HD1:sc= -0.178 K(o=-0.18,f=-0.96) USER MOD Single : A 52 THR OG1 : rot 140:sc= -2.02! USER MOD Single : A 55 SER OG : rot -123:sc= -2.49! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.563 -2.214 -24.399 1.00 0.00 N ATOM 2 CA GLY A 1 6.518 -3.634 -23.950 1.00 0.00 C ATOM 3 C GLY A 1 5.804 -3.724 -22.601 1.00 0.00 C ATOM 4 O GLY A 1 6.377 -4.132 -21.611 1.00 0.00 O ATOM 0 H1 GLY A 1 7.049 -2.155 -25.317 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.594 -1.850 -24.497 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.078 -1.644 -23.698 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.998 -4.243 -24.689 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.530 -4.031 -23.864 1.00 0.00 H new ATOM 10 N SER A 2 4.556 -3.344 -22.552 1.00 0.00 N ATOM 11 CA SER A 2 3.805 -3.411 -21.265 1.00 0.00 C ATOM 12 C SER A 2 4.547 -2.628 -20.178 1.00 0.00 C ATOM 13 O SER A 2 5.168 -3.197 -19.302 1.00 0.00 O ATOM 14 CB SER A 2 3.754 -4.897 -20.915 1.00 0.00 C ATOM 15 OG SER A 2 3.563 -5.043 -19.514 1.00 0.00 O ATOM 0 H SER A 2 4.024 -2.990 -23.347 1.00 0.00 H new ATOM 0 HA SER A 2 2.809 -2.976 -21.344 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.942 -5.382 -21.457 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.679 -5.386 -21.221 1.00 0.00 H new ATOM 0 HG SER A 2 4.353 -4.710 -19.040 1.00 0.00 H new ATOM 21 N HIS A 3 4.485 -1.325 -20.227 1.00 0.00 N ATOM 22 CA HIS A 3 5.186 -0.507 -19.197 1.00 0.00 C ATOM 23 C HIS A 3 4.169 0.119 -18.241 1.00 0.00 C ATOM 24 O HIS A 3 3.336 0.910 -18.636 1.00 0.00 O ATOM 25 CB HIS A 3 5.923 0.576 -19.985 1.00 0.00 C ATOM 26 CG HIS A 3 7.333 0.127 -20.248 1.00 0.00 C ATOM 27 ND1 HIS A 3 8.420 0.975 -20.101 1.00 0.00 N ATOM 28 CD2 HIS A 3 7.851 -1.081 -20.646 1.00 0.00 C ATOM 29 CE1 HIS A 3 9.526 0.273 -20.407 1.00 0.00 C ATOM 30 NE2 HIS A 3 9.236 -0.986 -20.746 1.00 0.00 N ATOM 0 H HIS A 3 3.980 -0.792 -20.935 1.00 0.00 H new ATOM 0 HA HIS A 3 5.868 -1.101 -18.589 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.409 0.770 -20.927 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.925 1.511 -19.425 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.272 -1.969 -20.850 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.527 0.678 -20.382 1.00 0.00 H new ATOM 0 HE2 HIS A 3 9.889 -1.720 -21.019 1.00 0.00 H new ATOM 38 N MET A 4 4.229 -0.230 -16.985 1.00 0.00 N ATOM 39 CA MET A 4 3.265 0.342 -16.005 1.00 0.00 C ATOM 40 C MET A 4 1.854 0.357 -16.602 1.00 0.00 C ATOM 41 O MET A 4 1.392 1.363 -17.101 1.00 0.00 O ATOM 42 CB MET A 4 3.757 1.768 -15.754 1.00 0.00 C ATOM 43 CG MET A 4 3.013 2.361 -14.556 1.00 0.00 C ATOM 44 SD MET A 4 3.887 1.928 -13.031 1.00 0.00 S ATOM 45 CE MET A 4 3.934 3.591 -12.319 1.00 0.00 C ATOM 0 H MET A 4 4.905 -0.887 -16.596 1.00 0.00 H new ATOM 0 HA MET A 4 3.215 -0.239 -15.084 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.830 1.766 -15.564 1.00 0.00 H new ATOM 0 HB3 MET A 4 3.591 2.382 -16.639 1.00 0.00 H new ATOM 0 HG2 MET A 4 2.947 3.444 -14.655 1.00 0.00 H new ATOM 0 HG3 MET A 4 1.992 1.981 -14.523 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.440 3.560 -11.354 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.474 4.259 -12.990 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.916 3.958 -12.183 1.00 0.00 H new ATOM 55 N GLU A 5 1.167 -0.753 -16.556 1.00 0.00 N ATOM 56 CA GLU A 5 -0.211 -0.801 -17.124 1.00 0.00 C ATOM 57 C GLU A 5 -1.175 -0.005 -16.241 1.00 0.00 C ATOM 58 O GLU A 5 -2.222 0.426 -16.682 1.00 0.00 O ATOM 59 CB GLU A 5 -0.590 -2.282 -17.129 1.00 0.00 C ATOM 60 CG GLU A 5 -1.517 -2.566 -18.312 1.00 0.00 C ATOM 61 CD GLU A 5 -2.945 -2.784 -17.804 1.00 0.00 C ATOM 62 OE1 GLU A 5 -3.107 -3.538 -16.858 1.00 0.00 O ATOM 63 OE2 GLU A 5 -3.850 -2.194 -18.371 1.00 0.00 O ATOM 0 H GLU A 5 1.500 -1.627 -16.150 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.259 -0.365 -18.122 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.307 -2.898 -17.200 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.085 -2.545 -16.194 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.493 -1.733 -19.014 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.174 -3.448 -18.853 1.00 0.00 H new ATOM 70 N GLN A 6 -0.831 0.193 -14.999 1.00 0.00 N ATOM 71 CA GLN A 6 -1.732 0.961 -14.092 1.00 0.00 C ATOM 72 C GLN A 6 -1.893 2.395 -14.600 1.00 0.00 C ATOM 73 O GLN A 6 -1.292 2.790 -15.579 1.00 0.00 O ATOM 74 CB GLN A 6 -1.033 0.948 -12.733 1.00 0.00 C ATOM 75 CG GLN A 6 -2.020 0.485 -11.659 1.00 0.00 C ATOM 76 CD GLN A 6 -1.865 1.355 -10.411 1.00 0.00 C ATOM 77 OE1 GLN A 6 -2.190 2.526 -10.427 1.00 0.00 O ATOM 78 NE2 GLN A 6 -1.380 0.830 -9.320 1.00 0.00 N ATOM 0 H GLN A 6 0.033 -0.142 -14.573 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.731 0.529 -14.039 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.171 0.282 -12.762 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.659 1.944 -12.494 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.041 0.551 -12.036 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.839 -0.561 -11.411 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.107 -0.153 -9.305 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.274 1.402 -8.482 1.00 0.00 H new ATOM 87 N ASP A 7 -2.702 3.178 -13.941 1.00 0.00 N ATOM 88 CA ASP A 7 -2.902 4.586 -14.385 1.00 0.00 C ATOM 89 C ASP A 7 -3.431 5.436 -13.227 1.00 0.00 C ATOM 90 O ASP A 7 -3.839 4.923 -12.204 1.00 0.00 O ATOM 91 CB ASP A 7 -3.937 4.506 -15.509 1.00 0.00 C ATOM 92 CG ASP A 7 -3.359 5.129 -16.782 1.00 0.00 C ATOM 93 OD1 ASP A 7 -2.199 4.879 -17.065 1.00 0.00 O ATOM 94 OD2 ASP A 7 -4.086 5.845 -17.450 1.00 0.00 O ATOM 0 H ASP A 7 -3.233 2.904 -13.114 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.973 5.048 -14.720 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.211 3.467 -15.692 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.848 5.029 -15.217 1.00 0.00 H new ATOM 99 N LEU A 8 -3.427 6.731 -13.381 1.00 0.00 N ATOM 100 CA LEU A 8 -3.931 7.613 -12.290 1.00 0.00 C ATOM 101 C LEU A 8 -5.441 7.817 -12.432 1.00 0.00 C ATOM 102 O LEU A 8 -6.108 7.099 -13.149 1.00 0.00 O ATOM 103 CB LEU A 8 -3.190 8.936 -12.476 1.00 0.00 C ATOM 104 CG LEU A 8 -1.684 8.677 -12.515 1.00 0.00 C ATOM 105 CD1 LEU A 8 -1.001 9.769 -13.341 1.00 0.00 C ATOM 106 CD2 LEU A 8 -1.128 8.690 -11.089 1.00 0.00 C ATOM 0 H LEU A 8 -3.097 7.217 -14.215 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.760 7.187 -11.301 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.511 9.418 -13.400 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.431 9.618 -11.660 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.493 7.705 -12.970 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.073 9.585 -13.370 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.398 9.759 -14.356 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.191 10.741 -12.887 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.054 8.505 -11.116 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.318 9.662 -10.633 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.615 7.912 -10.501 1.00 0.00 H new ATOM 118 N LYS A 9 -5.982 8.795 -11.757 1.00 0.00 N ATOM 119 CA LYS A 9 -7.452 9.051 -11.849 1.00 0.00 C ATOM 120 C LYS A 9 -8.218 7.868 -11.263 1.00 0.00 C ATOM 121 O LYS A 9 -8.876 7.981 -10.247 1.00 0.00 O ATOM 122 CB LYS A 9 -7.772 9.190 -13.346 1.00 0.00 C ATOM 123 CG LYS A 9 -6.572 9.769 -14.093 1.00 0.00 C ATOM 124 CD LYS A 9 -7.056 10.721 -15.188 1.00 0.00 C ATOM 125 CE LYS A 9 -7.728 9.917 -16.303 1.00 0.00 C ATOM 126 NZ LYS A 9 -8.387 10.933 -17.170 1.00 0.00 N ATOM 0 H LYS A 9 -5.470 9.430 -11.144 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.738 9.946 -11.296 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.032 8.216 -13.761 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.639 9.836 -13.481 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.921 10.299 -13.398 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.982 8.964 -14.532 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.758 11.443 -14.772 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.216 11.288 -15.589 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.998 9.334 -16.864 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.455 9.213 -15.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.870 10.456 -17.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.082 11.468 -16.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.670 11.585 -17.547 1.00 0.00 H new ATOM 140 N THR A 10 -8.139 6.733 -11.899 1.00 0.00 N ATOM 141 CA THR A 10 -8.863 5.543 -11.383 1.00 0.00 C ATOM 142 C THR A 10 -8.419 5.225 -9.955 1.00 0.00 C ATOM 143 O THR A 10 -7.747 6.007 -9.312 1.00 0.00 O ATOM 144 CB THR A 10 -8.483 4.396 -12.321 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.842 3.160 -11.720 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.976 4.421 -12.581 1.00 0.00 C ATOM 0 H THR A 10 -7.604 6.580 -12.754 1.00 0.00 H new ATOM 0 HA THR A 10 -9.940 5.708 -11.355 1.00 0.00 H new ATOM 0 HB THR A 10 -9.012 4.510 -13.267 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.601 2.423 -12.319 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.708 3.603 -13.250 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.702 5.370 -13.042 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.442 4.308 -11.637 1.00 0.00 H new ATOM 154 N LEU A 11 -8.789 4.078 -9.460 1.00 0.00 N ATOM 155 CA LEU A 11 -8.390 3.696 -8.074 1.00 0.00 C ATOM 156 C LEU A 11 -8.938 4.710 -7.061 1.00 0.00 C ATOM 157 O LEU A 11 -8.500 5.844 -7.037 1.00 0.00 O ATOM 158 CB LEU A 11 -6.862 3.730 -8.077 1.00 0.00 C ATOM 159 CG LEU A 11 -6.336 3.033 -9.331 1.00 0.00 C ATOM 160 CD1 LEU A 11 -4.807 3.009 -9.298 1.00 0.00 C ATOM 161 CD2 LEU A 11 -6.867 1.599 -9.375 1.00 0.00 C ATOM 0 H LEU A 11 -9.352 3.386 -9.955 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.781 2.718 -7.792 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.511 4.762 -8.048 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.475 3.237 -7.185 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.671 3.574 -10.216 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.432 2.512 -10.192 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.428 4.030 -9.264 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.471 2.468 -8.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.493 1.100 -10.269 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.530 1.059 -8.490 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.957 1.615 -9.397 1.00 0.00 H new ATOM 173 N PRO A 12 -9.872 4.279 -6.246 1.00 0.00 N ATOM 174 CA PRO A 12 -10.457 5.178 -5.227 1.00 0.00 C ATOM 175 C PRO A 12 -9.359 5.694 -4.294 1.00 0.00 C ATOM 176 O PRO A 12 -8.494 4.955 -3.869 1.00 0.00 O ATOM 177 CB PRO A 12 -11.437 4.262 -4.488 1.00 0.00 C ATOM 178 CG PRO A 12 -11.378 2.859 -5.124 1.00 0.00 C ATOM 179 CD PRO A 12 -10.386 2.890 -6.295 1.00 0.00 C ATOM 0 HA PRO A 12 -10.940 6.064 -5.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.180 4.208 -3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.449 4.663 -4.550 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.066 2.122 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.366 2.561 -5.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.588 2.158 -6.170 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.873 2.671 -7.245 1.00 0.00 H new ATOM 187 N THR A 13 -9.375 6.961 -3.990 1.00 0.00 N ATOM 188 CA THR A 13 -8.319 7.524 -3.102 1.00 0.00 C ATOM 189 C THR A 13 -8.767 7.513 -1.641 1.00 0.00 C ATOM 190 O THR A 13 -9.933 7.368 -1.333 1.00 0.00 O ATOM 191 CB THR A 13 -8.128 8.961 -3.588 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.362 9.659 -3.495 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.652 8.950 -5.039 1.00 0.00 C ATOM 0 H THR A 13 -10.072 7.631 -4.317 1.00 0.00 H new ATOM 0 HA THR A 13 -7.399 6.942 -3.146 1.00 0.00 H new ATOM 0 HB THR A 13 -7.383 9.459 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.241 10.581 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.516 9.975 -5.385 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.705 8.415 -5.107 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.395 8.452 -5.662 1.00 0.00 H new ATOM 201 N THR A 14 -7.840 7.676 -0.738 1.00 0.00 N ATOM 202 CA THR A 14 -8.188 7.690 0.709 1.00 0.00 C ATOM 203 C THR A 14 -7.463 8.846 1.396 1.00 0.00 C ATOM 204 O THR A 14 -6.532 9.409 0.856 1.00 0.00 O ATOM 205 CB THR A 14 -7.690 6.351 1.252 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.983 6.268 2.641 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.180 6.244 1.040 1.00 0.00 C ATOM 0 H THR A 14 -6.849 7.801 -0.943 1.00 0.00 H new ATOM 0 HA THR A 14 -9.256 7.823 0.882 1.00 0.00 H new ATOM 0 HB THR A 14 -8.187 5.536 0.726 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.666 5.409 2.991 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.825 5.289 1.427 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.957 6.309 -0.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.680 7.057 1.566 1.00 0.00 H new ATOM 215 N LYS A 15 -7.872 9.205 2.578 1.00 0.00 N ATOM 216 CA LYS A 15 -7.190 10.327 3.280 1.00 0.00 C ATOM 217 C LYS A 15 -5.942 9.815 4.002 1.00 0.00 C ATOM 218 O LYS A 15 -6.017 9.132 5.003 1.00 0.00 O ATOM 219 CB LYS A 15 -8.214 10.861 4.279 1.00 0.00 C ATOM 220 CG LYS A 15 -9.109 11.897 3.592 1.00 0.00 C ATOM 221 CD LYS A 15 -10.001 11.202 2.561 1.00 0.00 C ATOM 222 CE LYS A 15 -11.356 11.912 2.497 1.00 0.00 C ATOM 223 NZ LYS A 15 -12.302 10.891 1.966 1.00 0.00 N ATOM 0 H LYS A 15 -8.644 8.774 3.087 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.860 11.105 2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.820 10.042 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.705 11.313 5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.723 12.410 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.496 12.656 3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.523 11.218 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.139 10.155 2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.665 12.262 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.313 12.786 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.254 11.304 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.986 10.582 1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.327 10.074 2.609 1.00 0.00 H new ATOM 237 N ILE A 16 -4.798 10.161 3.492 1.00 0.00 N ATOM 238 CA ILE A 16 -3.518 9.729 4.117 1.00 0.00 C ATOM 239 C ILE A 16 -2.480 10.822 3.879 1.00 0.00 C ATOM 240 O ILE A 16 -2.693 11.712 3.084 1.00 0.00 O ATOM 241 CB ILE A 16 -3.132 8.436 3.395 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.972 7.764 4.133 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.704 8.759 1.962 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.187 6.249 4.144 1.00 0.00 C ATOM 0 H ILE A 16 -4.692 10.734 2.655 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.592 9.563 5.192 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.989 7.763 3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.028 8.005 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.909 8.141 5.154 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.429 7.838 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.530 9.236 1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.848 9.433 1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.362 5.768 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.124 6.018 4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.229 5.880 3.119 1.00 0.00 H new ATOM 256 N THR A 17 -1.370 10.791 4.553 1.00 0.00 N ATOM 257 CA THR A 17 -0.372 11.874 4.326 1.00 0.00 C ATOM 258 C THR A 17 0.814 11.383 3.501 1.00 0.00 C ATOM 259 O THR A 17 1.007 10.201 3.298 1.00 0.00 O ATOM 260 CB THR A 17 0.086 12.313 5.712 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.845 11.866 6.687 1.00 0.00 O ATOM 262 CG2 THR A 17 0.171 13.837 5.738 1.00 0.00 C ATOM 0 H THR A 17 -1.110 10.081 5.238 1.00 0.00 H new ATOM 0 HA THR A 17 -0.813 12.696 3.763 1.00 0.00 H new ATOM 0 HB THR A 17 1.063 11.884 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.547 12.148 7.577 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.498 14.166 6.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.886 14.174 4.987 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.810 14.260 5.521 1.00 0.00 H new ATOM 270 N CYS A 18 1.601 12.303 3.015 1.00 0.00 N ATOM 271 CA CYS A 18 2.777 11.935 2.182 1.00 0.00 C ATOM 272 C CYS A 18 4.067 12.507 2.791 1.00 0.00 C ATOM 273 O CYS A 18 4.269 13.705 2.779 1.00 0.00 O ATOM 274 CB CYS A 18 2.493 12.598 0.841 1.00 0.00 C ATOM 275 SG CYS A 18 3.891 12.346 -0.276 1.00 0.00 S ATOM 0 H CYS A 18 1.477 13.305 3.162 1.00 0.00 H new ATOM 0 HA CYS A 18 2.918 10.857 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.586 12.180 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.317 13.664 0.982 1.00 0.00 H new ATOM 280 N PRO A 19 4.904 11.636 3.304 1.00 0.00 N ATOM 281 CA PRO A 19 6.182 12.076 3.916 1.00 0.00 C ATOM 282 C PRO A 19 7.129 12.671 2.861 1.00 0.00 C ATOM 283 O PRO A 19 8.210 13.127 3.177 1.00 0.00 O ATOM 284 CB PRO A 19 6.752 10.768 4.477 1.00 0.00 C ATOM 285 CG PRO A 19 5.774 9.622 4.152 1.00 0.00 C ATOM 286 CD PRO A 19 4.621 10.182 3.311 1.00 0.00 C ATOM 0 HA PRO A 19 6.053 12.856 4.666 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.730 10.565 4.041 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.894 10.849 5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.288 8.830 3.608 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.391 9.180 5.072 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.614 9.765 2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.650 9.960 3.754 1.00 0.00 H new ATOM 294 N LYS A 20 6.742 12.663 1.612 1.00 0.00 N ATOM 295 CA LYS A 20 7.634 13.219 0.553 1.00 0.00 C ATOM 296 C LYS A 20 7.350 14.707 0.325 1.00 0.00 C ATOM 297 O LYS A 20 8.177 15.554 0.604 1.00 0.00 O ATOM 298 CB LYS A 20 7.304 12.413 -0.704 1.00 0.00 C ATOM 299 CG LYS A 20 8.373 11.342 -0.921 1.00 0.00 C ATOM 300 CD LYS A 20 9.747 12.006 -1.027 1.00 0.00 C ATOM 301 CE LYS A 20 10.645 11.178 -1.950 1.00 0.00 C ATOM 302 NZ LYS A 20 12.010 11.302 -1.370 1.00 0.00 N ATOM 0 H LYS A 20 5.850 12.297 1.281 1.00 0.00 H new ATOM 0 HA LYS A 20 8.686 13.144 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.324 11.948 -0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.255 13.074 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.364 10.631 -0.095 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.159 10.778 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.644 13.019 -1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.200 12.088 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.323 10.137 -1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.615 11.555 -2.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.684 10.760 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.292 12.303 -1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.010 10.929 -0.399 1.00 0.00 H new ATOM 316 N CYS A 21 6.197 15.035 -0.190 1.00 0.00 N ATOM 317 CA CYS A 21 5.881 16.473 -0.442 1.00 0.00 C ATOM 318 C CYS A 21 5.039 17.050 0.700 1.00 0.00 C ATOM 319 O CYS A 21 4.977 18.247 0.891 1.00 0.00 O ATOM 320 CB CYS A 21 5.105 16.492 -1.761 1.00 0.00 C ATOM 321 SG CYS A 21 3.437 15.842 -1.504 1.00 0.00 S ATOM 0 H CYS A 21 5.463 14.375 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 21 6.782 17.084 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.052 17.510 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.626 15.894 -2.508 1.00 0.00 H new ATOM 326 N GLY A 22 4.398 16.211 1.467 1.00 0.00 N ATOM 327 CA GLY A 22 3.574 16.724 2.599 1.00 0.00 C ATOM 328 C GLY A 22 2.100 16.788 2.192 1.00 0.00 C ATOM 329 O GLY A 22 1.316 17.500 2.788 1.00 0.00 O ATOM 0 H GLY A 22 4.409 15.197 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.691 16.076 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.922 17.715 2.892 1.00 0.00 H new ATOM 333 N ASN A 23 1.713 16.051 1.188 1.00 0.00 N ATOM 334 CA ASN A 23 0.284 16.075 0.757 1.00 0.00 C ATOM 335 C ASN A 23 -0.605 15.504 1.864 1.00 0.00 C ATOM 336 O ASN A 23 -0.125 14.999 2.860 1.00 0.00 O ATOM 337 CB ASN A 23 0.226 15.191 -0.488 1.00 0.00 C ATOM 338 CG ASN A 23 -1.214 15.135 -1.002 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.896 14.145 -0.826 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.709 16.163 -1.634 1.00 0.00 N ATOM 0 H ASN A 23 2.321 15.435 0.648 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.069 17.085 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.885 15.588 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.579 14.187 -0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.668 16.135 -1.980 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.137 16.994 -1.782 1.00 0.00 H new ATOM 347 N ASP A 24 -1.897 15.582 1.701 1.00 0.00 N ATOM 348 CA ASP A 24 -2.811 15.046 2.750 1.00 0.00 C ATOM 349 C ASP A 24 -3.655 13.895 2.194 1.00 0.00 C ATOM 350 O ASP A 24 -4.506 13.356 2.875 1.00 0.00 O ATOM 351 CB ASP A 24 -3.706 16.225 3.134 1.00 0.00 C ATOM 352 CG ASP A 24 -4.403 16.765 1.884 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.716 17.002 0.904 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.610 16.930 1.927 1.00 0.00 O ATOM 0 H ASP A 24 -2.359 15.992 0.889 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.263 14.649 3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.447 15.909 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.111 17.011 3.599 1.00 0.00 H new ATOM 359 N THR A 25 -3.431 13.503 0.969 1.00 0.00 N ATOM 360 CA THR A 25 -4.239 12.383 0.407 1.00 0.00 C ATOM 361 C THR A 25 -3.401 11.501 -0.518 1.00 0.00 C ATOM 362 O THR A 25 -2.326 11.863 -0.947 1.00 0.00 O ATOM 363 CB THR A 25 -5.357 13.043 -0.389 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.007 14.017 0.417 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.357 11.972 -0.827 1.00 0.00 C ATOM 0 H THR A 25 -2.734 13.903 0.341 1.00 0.00 H new ATOM 0 HA THR A 25 -4.616 11.740 1.202 1.00 0.00 H new ATOM 0 HB THR A 25 -4.944 13.535 -1.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.725 14.441 -0.098 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.161 12.437 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.850 11.234 -1.449 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.773 11.481 0.053 1.00 0.00 H new ATOM 373 N ALA A 26 -3.906 10.341 -0.829 1.00 0.00 N ATOM 374 CA ALA A 26 -3.166 9.413 -1.736 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.333 -2.285 1.00 0.00 C ATOM 376 O ALA A 26 -5.123 8.026 -1.694 1.00 0.00 O ATOM 377 CB ALA A 26 -2.090 8.779 -0.855 1.00 0.00 C ATOM 0 H ALA A 26 -4.804 9.992 -0.494 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.744 9.932 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.499 8.081 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.440 9.558 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.563 8.245 -0.031 1.00 0.00 H new ATOM 383 N TYR A 27 -3.759 7.726 -3.391 1.00 0.00 N ATOM 384 CA TYR A 27 -4.618 6.637 -3.939 1.00 0.00 C ATOM 385 C TYR A 27 -4.334 5.374 -3.133 1.00 0.00 C ATOM 386 O TYR A 27 -3.313 5.278 -2.483 1.00 0.00 O ATOM 387 CB TYR A 27 -4.171 6.434 -5.391 1.00 0.00 C ATOM 388 CG TYR A 27 -4.386 7.696 -6.193 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.615 7.930 -6.821 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.348 8.624 -6.320 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.805 9.099 -7.570 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.535 9.788 -7.066 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.763 10.028 -7.693 1.00 0.00 C ATOM 394 OH TYR A 27 -4.949 11.179 -8.432 1.00 0.00 O ATOM 0 H TYR A 27 -2.922 7.937 -3.934 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.682 6.870 -3.887 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.118 6.154 -5.418 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.730 5.612 -5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.415 7.211 -6.728 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.399 8.439 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.754 9.284 -8.052 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.732 10.504 -7.160 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.129 11.715 -8.415 1.00 0.00 H new ATOM 404 N TRP A 28 -5.197 4.404 -3.151 1.00 0.00 N ATOM 405 CA TRP A 28 -4.898 3.182 -2.358 1.00 0.00 C ATOM 406 C TRP A 28 -5.451 1.927 -3.024 1.00 0.00 C ATOM 407 O TRP A 28 -6.564 1.894 -3.510 1.00 0.00 O ATOM 408 CB TRP A 28 -5.579 3.385 -1.007 1.00 0.00 C ATOM 409 CG TRP A 28 -7.057 3.457 -1.202 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.771 4.593 -1.365 1.00 0.00 C ATOM 411 CD2 TRP A 28 -8.013 2.360 -1.259 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.107 4.263 -1.516 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.306 2.897 -1.458 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.883 0.962 -1.156 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.432 2.076 -1.553 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -9.012 0.133 -1.252 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.283 0.690 -1.449 1.00 0.00 C ATOM 0 H TRP A 28 -6.077 4.399 -3.667 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.821 3.042 -2.267 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.329 2.564 -0.335 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.218 4.301 -0.539 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.366 5.594 -1.376 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.853 4.945 -1.653 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.908 0.524 -1.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.410 2.508 -1.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.901 -0.938 -1.174 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.148 0.048 -1.521 1.00 0.00 H new ATOM 428 N TRP A 29 -4.679 0.885 -3.010 1.00 0.00 N ATOM 429 CA TRP A 29 -5.123 -0.404 -3.595 1.00 0.00 C ATOM 430 C TRP A 29 -4.333 -1.519 -2.916 1.00 0.00 C ATOM 431 O TRP A 29 -3.415 -1.259 -2.166 1.00 0.00 O ATOM 432 CB TRP A 29 -4.805 -0.320 -5.087 1.00 0.00 C ATOM 433 CG TRP A 29 -3.340 -0.126 -5.275 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.464 -1.101 -5.600 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.568 1.099 -5.151 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.198 -0.550 -5.689 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.211 0.806 -5.419 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.911 2.424 -4.834 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.228 1.795 -5.375 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.927 3.421 -4.787 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.589 3.109 -5.057 1.00 0.00 C ATOM 0 H TRP A 29 -3.741 0.871 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.185 -0.604 -3.453 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.129 -1.231 -5.590 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.353 0.506 -5.540 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.711 -2.140 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.358 -1.079 -5.925 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.940 2.676 -4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.802 1.549 -5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.202 4.436 -4.541 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.164 3.882 -5.020 1.00 0.00 H new ATOM 452 N GLU A 30 -4.674 -2.748 -3.148 1.00 0.00 N ATOM 453 CA GLU A 30 -3.925 -3.848 -2.478 1.00 0.00 C ATOM 454 C GLU A 30 -3.130 -4.657 -3.507 1.00 0.00 C ATOM 455 O GLU A 30 -3.491 -4.732 -4.664 1.00 0.00 O ATOM 456 CB GLU A 30 -5.001 -4.717 -1.823 1.00 0.00 C ATOM 457 CG GLU A 30 -5.840 -5.401 -2.906 1.00 0.00 C ATOM 458 CD GLU A 30 -7.137 -5.932 -2.290 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.055 -6.610 -1.279 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.189 -5.651 -2.842 1.00 0.00 O ATOM 0 H GLU A 30 -5.431 -3.042 -3.765 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.205 -3.473 -1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.537 -5.466 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.640 -4.104 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.067 -4.695 -3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.277 -6.219 -3.354 1.00 0.00 H new ATOM 467 N MET A 31 -2.052 -5.267 -3.093 1.00 0.00 N ATOM 468 CA MET A 31 -1.240 -6.073 -4.051 1.00 0.00 C ATOM 469 C MET A 31 -1.371 -7.564 -3.730 1.00 0.00 C ATOM 470 O MET A 31 -1.342 -7.967 -2.583 1.00 0.00 O ATOM 471 CB MET A 31 0.201 -5.605 -3.846 1.00 0.00 C ATOM 472 CG MET A 31 0.505 -4.458 -4.811 1.00 0.00 C ATOM 473 SD MET A 31 1.605 -5.048 -6.122 1.00 0.00 S ATOM 474 CE MET A 31 2.613 -3.552 -6.261 1.00 0.00 C ATOM 0 H MET A 31 -1.699 -5.243 -2.136 1.00 0.00 H new ATOM 0 HA MET A 31 -1.567 -5.939 -5.082 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.345 -5.277 -2.817 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.891 -6.431 -4.017 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.420 -4.077 -5.242 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.971 -3.631 -4.275 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.373 -3.695 -7.029 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.978 -2.709 -6.532 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.097 -3.349 -5.305 1.00 0.00 H new ATOM 484 N GLN A 32 -1.519 -8.384 -4.733 1.00 0.00 N ATOM 485 CA GLN A 32 -1.657 -9.847 -4.485 1.00 0.00 C ATOM 486 C GLN A 32 -0.309 -10.551 -4.673 1.00 0.00 C ATOM 487 O GLN A 32 -0.149 -11.382 -5.543 1.00 0.00 O ATOM 488 CB GLN A 32 -2.665 -10.329 -5.530 1.00 0.00 C ATOM 489 CG GLN A 32 -3.839 -11.012 -4.828 1.00 0.00 C ATOM 490 CD GLN A 32 -3.313 -12.129 -3.926 1.00 0.00 C ATOM 491 OE1 GLN A 32 -2.979 -11.894 -2.782 1.00 0.00 O ATOM 492 NE2 GLN A 32 -3.221 -13.342 -4.397 1.00 0.00 N ATOM 0 H GLN A 32 -1.550 -8.105 -5.714 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.985 -10.064 -3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.022 -9.487 -6.122 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.186 -11.024 -6.220 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.396 -10.285 -4.237 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.530 -11.420 -5.565 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.502 -13.539 -5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.868 -14.094 -3.805 1.00 0.00 H new ATOM 501 N THR A 33 0.661 -10.226 -3.860 1.00 0.00 N ATOM 502 CA THR A 33 1.995 -10.883 -3.992 1.00 0.00 C ATOM 503 C THR A 33 2.590 -11.157 -2.608 1.00 0.00 C ATOM 504 O THR A 33 2.130 -10.640 -1.609 1.00 0.00 O ATOM 505 CB THR A 33 2.862 -9.881 -4.758 1.00 0.00 C ATOM 506 OG1 THR A 33 4.123 -10.472 -5.041 1.00 0.00 O ATOM 507 CG2 THR A 33 3.064 -8.624 -3.912 1.00 0.00 C ATOM 0 H THR A 33 0.588 -9.536 -3.112 1.00 0.00 H new ATOM 0 HA THR A 33 1.931 -11.842 -4.507 1.00 0.00 H new ATOM 0 HB THR A 33 2.368 -9.610 -5.691 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.680 -9.834 -5.533 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.682 -7.912 -4.460 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.096 -8.172 -3.694 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.559 -8.890 -2.978 1.00 0.00 H new ATOM 515 N ARG A 34 3.611 -11.969 -2.542 1.00 0.00 N ATOM 516 CA ARG A 34 4.236 -12.277 -1.224 1.00 0.00 C ATOM 517 C ARG A 34 5.301 -11.231 -0.885 1.00 0.00 C ATOM 518 O ARG A 34 5.701 -10.444 -1.721 1.00 0.00 O ATOM 519 CB ARG A 34 4.877 -13.655 -1.401 1.00 0.00 C ATOM 520 CG ARG A 34 3.837 -14.742 -1.127 1.00 0.00 C ATOM 521 CD ARG A 34 2.971 -14.950 -2.371 1.00 0.00 C ATOM 522 NE ARG A 34 1.977 -15.988 -1.980 1.00 0.00 N ATOM 523 CZ ARG A 34 1.550 -16.849 -2.863 1.00 0.00 C ATOM 524 NH1 ARG A 34 2.384 -17.379 -3.715 1.00 0.00 N ATOM 525 NH2 ARG A 34 0.288 -17.182 -2.894 1.00 0.00 N ATOM 0 H ARG A 34 4.039 -12.432 -3.344 1.00 0.00 H new ATOM 0 HA ARG A 34 3.510 -12.266 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.268 -13.758 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.721 -13.765 -0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.333 -15.674 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.212 -14.457 -0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.479 -14.024 -2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.571 -15.278 -3.219 1.00 0.00 H new ATOM 0 HE ARG A 34 1.630 -16.026 -1.022 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.370 -17.121 -3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.050 -18.052 -4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.365 -16.769 -2.228 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.045 -17.855 -3.584 1.00 0.00 H new ATOM 539 N ALA A 35 5.767 -11.217 0.335 1.00 0.00 N ATOM 540 CA ALA A 35 6.807 -10.223 0.724 1.00 0.00 C ATOM 541 C ALA A 35 7.373 -10.559 2.107 1.00 0.00 C ATOM 542 O ALA A 35 8.553 -10.411 2.356 1.00 0.00 O ATOM 543 CB ALA A 35 6.080 -8.877 0.755 1.00 0.00 C ATOM 0 H ALA A 35 5.472 -11.851 1.078 1.00 0.00 H new ATOM 0 HA ALA A 35 7.648 -10.216 0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.781 -8.091 1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.669 -8.663 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.271 -8.917 1.484 1.00 0.00 H new ATOM 549 N GLY A 36 6.543 -11.014 3.006 1.00 0.00 N ATOM 550 CA GLY A 36 7.038 -11.360 4.370 1.00 0.00 C ATOM 551 C GLY A 36 5.903 -11.982 5.186 1.00 0.00 C ATOM 552 O GLY A 36 5.476 -11.441 6.186 1.00 0.00 O ATOM 0 H GLY A 36 5.545 -11.161 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.873 -12.057 4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.411 -10.466 4.870 1.00 0.00 H new ATOM 556 N ASP A 37 5.413 -13.118 4.769 1.00 0.00 N ATOM 557 CA ASP A 37 4.305 -13.773 5.524 1.00 0.00 C ATOM 558 C ASP A 37 3.147 -12.788 5.719 1.00 0.00 C ATOM 559 O ASP A 37 2.370 -12.904 6.647 1.00 0.00 O ATOM 560 CB ASP A 37 4.916 -14.158 6.873 1.00 0.00 C ATOM 561 CG ASP A 37 5.197 -15.663 6.895 1.00 0.00 C ATOM 562 OD1 ASP A 37 5.525 -16.201 5.850 1.00 0.00 O ATOM 563 OD2 ASP A 37 5.080 -16.251 7.958 1.00 0.00 O ATOM 0 H ASP A 37 5.731 -13.620 3.940 1.00 0.00 H new ATOM 0 HA ASP A 37 3.902 -14.639 4.999 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.839 -13.602 7.038 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.235 -13.892 7.682 1.00 0.00 H new ATOM 568 N GLU A 38 3.029 -11.820 4.852 1.00 0.00 N ATOM 569 CA GLU A 38 1.924 -10.827 4.985 1.00 0.00 C ATOM 570 C GLU A 38 1.479 -10.342 3.598 1.00 0.00 C ATOM 571 O GLU A 38 1.650 -9.187 3.266 1.00 0.00 O ATOM 572 CB GLU A 38 2.521 -9.673 5.791 1.00 0.00 C ATOM 573 CG GLU A 38 1.396 -8.782 6.323 1.00 0.00 C ATOM 574 CD GLU A 38 1.185 -9.058 7.812 1.00 0.00 C ATOM 575 OE1 GLU A 38 1.264 -10.213 8.198 1.00 0.00 O ATOM 576 OE2 GLU A 38 0.945 -8.111 8.543 1.00 0.00 O ATOM 0 H GLU A 38 3.650 -11.673 4.056 1.00 0.00 H new ATOM 0 HA GLU A 38 1.045 -11.250 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.113 -10.063 6.619 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.195 -9.089 5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.646 -7.732 6.169 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.475 -8.974 5.773 1.00 0.00 H new ATOM 583 N PRO A 39 0.921 -11.247 2.831 1.00 0.00 N ATOM 584 CA PRO A 39 0.448 -10.905 1.468 1.00 0.00 C ATOM 585 C PRO A 39 -0.662 -9.851 1.533 1.00 0.00 C ATOM 586 O PRO A 39 -1.101 -9.462 2.595 1.00 0.00 O ATOM 587 CB PRO A 39 -0.097 -12.242 0.955 1.00 0.00 C ATOM 588 CG PRO A 39 0.084 -13.306 2.055 1.00 0.00 C ATOM 589 CD PRO A 39 0.734 -12.647 3.278 1.00 0.00 C ATOM 0 HA PRO A 39 1.223 -10.482 0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -1.151 -12.145 0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.430 -12.542 0.049 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.880 -13.736 2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.707 -14.123 1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 39 0.095 -12.709 4.159 1.00 0.00 H new ATOM 0 HD3 PRO A 39 1.681 -13.120 3.537 1.00 0.00 H new ATOM 597 N SER A 40 -1.121 -9.390 0.401 1.00 0.00 N ATOM 598 CA SER A 40 -2.206 -8.366 0.395 1.00 0.00 C ATOM 599 C SER A 40 -1.697 -7.044 0.977 1.00 0.00 C ATOM 600 O SER A 40 -2.252 -6.517 1.921 1.00 0.00 O ATOM 601 CB SER A 40 -3.311 -8.951 1.274 1.00 0.00 C ATOM 602 OG SER A 40 -4.576 -8.532 0.779 1.00 0.00 O ATOM 0 H SER A 40 -0.792 -9.678 -0.520 1.00 0.00 H new ATOM 0 HA SER A 40 -2.560 -8.150 -0.613 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.251 -10.039 1.277 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.184 -8.622 2.305 1.00 0.00 H new ATOM 0 HG SER A 40 -5.287 -8.907 1.340 1.00 0.00 H new ATOM 608 N THR A 41 -0.648 -6.502 0.420 1.00 0.00 N ATOM 609 CA THR A 41 -0.111 -5.212 0.940 1.00 0.00 C ATOM 610 C THR A 41 -0.770 -4.040 0.208 1.00 0.00 C ATOM 611 O THR A 41 -0.860 -4.025 -1.004 1.00 0.00 O ATOM 612 CB THR A 41 1.389 -5.256 0.644 1.00 0.00 C ATOM 613 OG1 THR A 41 1.934 -6.462 1.160 1.00 0.00 O ATOM 614 CG2 THR A 41 2.077 -4.060 1.302 1.00 0.00 C ATOM 0 H THR A 41 -0.140 -6.896 -0.372 1.00 0.00 H new ATOM 0 HA THR A 41 -0.309 -5.078 2.003 1.00 0.00 H new ATOM 0 HB THR A 41 1.549 -5.215 -0.433 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.895 -6.494 0.970 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.146 -4.093 1.090 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.657 -3.135 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.920 -4.097 2.380 1.00 0.00 H new ATOM 622 N ILE A 42 -1.239 -3.063 0.934 1.00 0.00 N ATOM 623 CA ILE A 42 -1.901 -1.899 0.276 1.00 0.00 C ATOM 624 C ILE A 42 -0.886 -0.791 -0.014 1.00 0.00 C ATOM 625 O ILE A 42 -0.211 -0.309 0.872 1.00 0.00 O ATOM 626 CB ILE A 42 -2.933 -1.409 1.291 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.100 -2.406 1.362 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.445 -0.019 0.883 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.084 -2.154 0.216 1.00 0.00 C ATOM 0 H ILE A 42 -1.193 -3.019 1.952 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.351 -2.175 -0.678 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.468 -1.337 2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.720 -3.426 1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.613 -2.309 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.180 0.326 1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.610 0.681 0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.908 -0.077 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.906 -2.867 0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.477 -1.140 0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.570 -2.275 -0.738 1.00 0.00 H new ATOM 641 N PHE A 43 -0.789 -0.366 -1.243 1.00 0.00 N ATOM 642 CA PHE A 43 0.164 0.732 -1.571 1.00 0.00 C ATOM 643 C PHE A 43 -0.605 2.049 -1.658 1.00 0.00 C ATOM 644 O PHE A 43 -1.705 2.102 -2.175 1.00 0.00 O ATOM 645 CB PHE A 43 0.767 0.371 -2.928 1.00 0.00 C ATOM 646 CG PHE A 43 1.769 -0.744 -2.755 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.355 -1.991 -2.273 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.115 -0.529 -3.076 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.287 -3.023 -2.113 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.047 -1.562 -2.916 1.00 0.00 C ATOM 651 CZ PHE A 43 3.632 -2.809 -2.434 1.00 0.00 C ATOM 0 H PHE A 43 -1.325 -0.729 -2.031 1.00 0.00 H new ATOM 0 HA PHE A 43 0.942 0.847 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.020 0.063 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.251 1.244 -3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.317 -2.157 -2.025 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.434 0.434 -3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.968 -3.985 -1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.085 -1.397 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.350 -3.606 -2.310 1.00 0.00 H new ATOM 661 N TYR A 44 -0.051 3.107 -1.146 1.00 0.00 N ATOM 662 CA TYR A 44 -0.769 4.411 -1.189 1.00 0.00 C ATOM 663 C TYR A 44 -0.062 5.396 -2.118 1.00 0.00 C ATOM 664 O TYR A 44 1.098 5.702 -1.936 1.00 0.00 O ATOM 665 CB TYR A 44 -0.707 4.935 0.239 1.00 0.00 C ATOM 666 CG TYR A 44 -1.560 4.090 1.147 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.807 3.622 0.721 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.105 3.802 2.434 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.595 2.856 1.590 1.00 0.00 C ATOM 670 CE2 TYR A 44 -1.892 3.043 3.304 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.138 2.570 2.883 1.00 0.00 C ATOM 672 OH TYR A 44 -3.917 1.820 3.739 1.00 0.00 O ATOM 0 H TYR A 44 0.866 3.128 -0.700 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.787 4.294 -1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.325 4.930 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.048 5.970 0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.161 3.850 -0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.142 4.167 2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.555 2.486 1.263 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.538 2.822 4.300 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.452 1.713 4.595 1.00 0.00 H new ATOM 682 N LYS A 45 -0.749 5.917 -3.096 1.00 0.00 N ATOM 683 CA LYS A 45 -0.092 6.901 -4.005 1.00 0.00 C ATOM 684 C LYS A 45 -0.543 8.325 -3.680 1.00 0.00 C ATOM 685 O LYS A 45 -1.658 8.715 -3.944 1.00 0.00 O ATOM 686 CB LYS A 45 -0.516 6.524 -5.418 1.00 0.00 C ATOM 687 CG LYS A 45 0.688 5.982 -6.180 1.00 0.00 C ATOM 688 CD LYS A 45 0.198 5.192 -7.386 1.00 0.00 C ATOM 689 CE LYS A 45 1.324 5.072 -8.414 1.00 0.00 C ATOM 690 NZ LYS A 45 1.431 3.614 -8.699 1.00 0.00 N ATOM 0 H LYS A 45 -1.725 5.708 -3.305 1.00 0.00 H new ATOM 0 HA LYS A 45 0.992 6.875 -3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.307 5.774 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.924 7.395 -5.932 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.329 6.802 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.288 5.344 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.131 4.200 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.664 5.688 -7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.094 5.635 -9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.261 5.467 -8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.184 3.451 -9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.657 3.104 -7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.527 3.267 -9.078 1.00 0.00 H new ATOM 704 N CYS A 46 0.326 9.105 -3.118 1.00 0.00 N ATOM 705 CA CYS A 46 -0.039 10.513 -2.784 1.00 0.00 C ATOM 706 C CYS A 46 -0.657 11.194 -4.013 1.00 0.00 C ATOM 707 O CYS A 46 -0.277 10.930 -5.136 1.00 0.00 O ATOM 708 CB CYS A 46 1.294 11.162 -2.389 1.00 0.00 C ATOM 709 SG CYS A 46 1.247 12.956 -2.657 1.00 0.00 S ATOM 0 H CYS A 46 1.278 8.834 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.778 10.593 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.508 10.953 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.103 10.724 -2.973 1.00 0.00 H new ATOM 715 N THR A 47 -1.603 12.068 -3.806 1.00 0.00 N ATOM 716 CA THR A 47 -2.242 12.765 -4.959 1.00 0.00 C ATOM 717 C THR A 47 -1.606 14.143 -5.162 1.00 0.00 C ATOM 718 O THR A 47 -2.288 15.126 -5.374 1.00 0.00 O ATOM 719 CB THR A 47 -3.714 12.907 -4.571 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.830 13.822 -3.490 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.267 11.544 -4.151 1.00 0.00 C ATOM 0 H THR A 47 -1.962 12.330 -2.888 1.00 0.00 H new ATOM 0 HA THR A 47 -2.118 12.217 -5.893 1.00 0.00 H new ATOM 0 HB THR A 47 -4.281 13.278 -5.424 1.00 0.00 H new ATOM 0 HG1 THR A 47 -4.748 14.161 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.316 11.647 -3.875 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.177 10.843 -4.981 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.702 11.169 -3.297 1.00 0.00 H new ATOM 729 N LYS A 48 -0.306 14.222 -5.096 1.00 0.00 N ATOM 730 CA LYS A 48 0.370 15.537 -5.283 1.00 0.00 C ATOM 731 C LYS A 48 1.702 15.345 -6.013 1.00 0.00 C ATOM 732 O LYS A 48 1.875 15.783 -7.131 1.00 0.00 O ATOM 733 CB LYS A 48 0.609 16.062 -3.867 1.00 0.00 C ATOM 734 CG LYS A 48 1.160 17.487 -3.935 1.00 0.00 C ATOM 735 CD LYS A 48 0.941 18.183 -2.590 1.00 0.00 C ATOM 736 CE LYS A 48 2.213 18.937 -2.195 1.00 0.00 C ATOM 737 NZ LYS A 48 2.365 20.009 -3.221 1.00 0.00 N ATOM 0 H LYS A 48 0.317 13.434 -4.921 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.225 16.228 -5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.322 16.048 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.311 15.414 -3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.223 17.466 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.663 18.043 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.101 18.875 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.688 17.449 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.126 19.359 -1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.078 18.274 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.000 20.749 -2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.767 19.603 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.434 20.423 -3.431 1.00 0.00 H new ATOM 751 N CYS A 49 2.639 14.690 -5.387 1.00 0.00 N ATOM 752 CA CYS A 49 3.957 14.468 -6.047 1.00 0.00 C ATOM 753 C CYS A 49 4.001 13.071 -6.670 1.00 0.00 C ATOM 754 O CYS A 49 4.912 12.737 -7.401 1.00 0.00 O ATOM 755 CB CYS A 49 4.989 14.594 -4.926 1.00 0.00 C ATOM 756 SG CYS A 49 4.851 13.171 -3.816 1.00 0.00 S ATOM 0 H CYS A 49 2.550 14.299 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 49 4.146 15.180 -6.850 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.994 14.645 -5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.828 15.518 -4.371 1.00 0.00 H new ATOM 762 N GLY A 50 3.023 12.253 -6.390 1.00 0.00 N ATOM 763 CA GLY A 50 3.012 10.883 -6.972 1.00 0.00 C ATOM 764 C GLY A 50 3.908 9.962 -6.144 1.00 0.00 C ATOM 765 O GLY A 50 4.637 9.151 -6.678 1.00 0.00 O ATOM 0 H GLY A 50 2.233 12.475 -5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.994 10.494 -6.991 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.361 10.914 -8.004 1.00 0.00 H new ATOM 769 N HIS A 51 3.851 10.067 -4.844 1.00 0.00 N ATOM 770 CA HIS A 51 4.691 9.179 -3.997 1.00 0.00 C ATOM 771 C HIS A 51 3.915 7.897 -3.706 1.00 0.00 C ATOM 772 O HIS A 51 2.715 7.920 -3.536 1.00 0.00 O ATOM 773 CB HIS A 51 4.946 9.968 -2.711 1.00 0.00 C ATOM 774 CG HIS A 51 5.811 9.158 -1.785 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.793 8.298 -2.252 1.00 0.00 N ATOM 776 CD2 HIS A 51 5.860 9.072 -0.415 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.387 7.740 -1.180 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.856 8.177 -0.036 1.00 0.00 N ATOM 0 H HIS A 51 3.262 10.726 -4.336 1.00 0.00 H new ATOM 0 HA HIS A 51 5.629 8.897 -4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 51 5.433 10.915 -2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.000 10.207 -2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.222 9.617 0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.195 7.026 -1.239 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.123 7.912 0.912 1.00 0.00 H new ATOM 786 N THR A 52 4.578 6.778 -3.663 1.00 0.00 N ATOM 787 CA THR A 52 3.846 5.511 -3.399 1.00 0.00 C ATOM 788 C THR A 52 4.606 4.642 -2.394 1.00 0.00 C ATOM 789 O THR A 52 5.696 4.175 -2.661 1.00 0.00 O ATOM 790 CB THR A 52 3.765 4.813 -4.757 1.00 0.00 C ATOM 791 OG1 THR A 52 3.402 5.761 -5.752 1.00 0.00 O ATOM 792 CG2 THR A 52 2.717 3.702 -4.702 1.00 0.00 C ATOM 0 H THR A 52 5.585 6.685 -3.798 1.00 0.00 H new ATOM 0 HA THR A 52 2.861 5.692 -2.968 1.00 0.00 H new ATOM 0 HB THR A 52 4.735 4.380 -5.002 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.917 5.592 -6.568 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.661 3.206 -5.671 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.996 2.976 -3.938 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.745 4.130 -4.457 1.00 0.00 H new ATOM 800 N TRP A 53 4.031 4.409 -1.247 1.00 0.00 N ATOM 801 CA TRP A 53 4.709 3.555 -0.230 1.00 0.00 C ATOM 802 C TRP A 53 3.817 2.356 0.106 1.00 0.00 C ATOM 803 O TRP A 53 2.998 1.947 -0.691 1.00 0.00 O ATOM 804 CB TRP A 53 4.920 4.454 0.994 1.00 0.00 C ATOM 805 CG TRP A 53 3.629 5.093 1.398 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.882 4.726 2.465 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.929 6.207 0.772 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.766 5.542 2.529 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.750 6.469 1.506 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.199 7.006 -0.354 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.869 7.486 1.137 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.314 8.030 -0.727 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.151 8.268 0.017 1.00 0.00 C ATOM 0 H TRP A 53 3.120 4.773 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 53 5.660 3.157 -0.585 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.317 3.866 1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.658 5.223 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.118 3.928 3.153 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.043 5.468 3.245 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.092 6.831 -0.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.025 7.667 1.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.531 8.638 -1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.473 9.056 -0.276 1.00 0.00 H new ATOM 824 N ARG A 54 3.970 1.777 1.265 1.00 0.00 N ATOM 825 CA ARG A 54 3.121 0.600 1.613 1.00 0.00 C ATOM 826 C ARG A 54 2.406 0.817 2.949 1.00 0.00 C ATOM 827 O ARG A 54 2.747 1.697 3.714 1.00 0.00 O ATOM 828 CB ARG A 54 4.096 -0.573 1.714 1.00 0.00 C ATOM 829 CG ARG A 54 4.554 -0.978 0.313 1.00 0.00 C ATOM 830 CD ARG A 54 6.059 -1.247 0.328 1.00 0.00 C ATOM 831 NE ARG A 54 6.660 -0.115 -0.431 1.00 0.00 N ATOM 832 CZ ARG A 54 7.948 -0.080 -0.635 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.771 -0.330 0.347 1.00 0.00 N ATOM 834 NH2 ARG A 54 8.415 0.204 -1.820 1.00 0.00 N ATOM 0 H ARG A 54 4.638 2.063 1.980 1.00 0.00 H new ATOM 0 HA ARG A 54 2.342 0.428 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.956 -0.293 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.616 -1.417 2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.018 -1.869 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.322 -0.187 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.443 -1.287 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.294 -2.204 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 54 6.065 0.632 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.407 -0.553 1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.778 -0.303 0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.773 0.399 -2.588 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.422 0.231 -1.978 1.00 0.00 H new ATOM 848 N SER A 55 1.413 0.016 3.230 1.00 0.00 N ATOM 849 CA SER A 55 0.668 0.165 4.511 1.00 0.00 C ATOM 850 C SER A 55 0.975 -1.010 5.444 1.00 0.00 C ATOM 851 O SER A 55 1.175 -0.837 6.630 1.00 0.00 O ATOM 852 CB SER A 55 -0.803 0.148 4.107 1.00 0.00 C ATOM 853 OG SER A 55 -0.942 0.726 2.816 1.00 0.00 O ATOM 0 H SER A 55 1.086 -0.737 2.625 1.00 0.00 H new ATOM 0 HA SER A 55 0.941 1.075 5.045 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.179 -0.875 4.102 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.398 0.703 4.833 1.00 0.00 H new ATOM 0 HG SER A 55 -1.567 1.480 2.861 1.00 0.00 H new ATOM 859 N TYR A 56 1.008 -2.206 4.917 1.00 0.00 N ATOM 860 CA TYR A 56 1.295 -3.398 5.770 1.00 0.00 C ATOM 861 C TYR A 56 0.109 -3.685 6.693 1.00 0.00 C ATOM 862 O TYR A 56 0.276 -4.060 7.837 1.00 0.00 O ATOM 863 CB TYR A 56 2.534 -3.021 6.587 1.00 0.00 C ATOM 864 CG TYR A 56 3.576 -4.106 6.455 1.00 0.00 C ATOM 865 CD1 TYR A 56 4.354 -4.194 5.294 1.00 0.00 C ATOM 866 CD2 TYR A 56 3.764 -5.025 7.495 1.00 0.00 C ATOM 867 CE1 TYR A 56 5.322 -5.199 5.174 1.00 0.00 C ATOM 868 CE2 TYR A 56 4.732 -6.030 7.375 1.00 0.00 C ATOM 869 CZ TYR A 56 5.510 -6.117 6.214 1.00 0.00 C ATOM 870 OH TYR A 56 6.466 -7.107 6.097 1.00 0.00 O ATOM 0 H TYR A 56 0.848 -2.409 3.930 1.00 0.00 H new ATOM 0 HA TYR A 56 1.461 -4.297 5.176 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.937 -2.071 6.237 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.265 -2.887 7.635 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.208 -3.487 4.491 1.00 0.00 H new ATOM 0 HD2 TYR A 56 3.162 -4.959 8.390 1.00 0.00 H new ATOM 0 HE1 TYR A 56 5.923 -5.266 4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 56 4.878 -6.738 8.178 1.00 0.00 H new ATOM 0 HH TYR A 56 6.467 -7.658 6.907 1.00 0.00 H new ATOM 880 N GLU A 57 -1.089 -3.509 6.206 1.00 0.00 N ATOM 881 CA GLU A 57 -2.286 -3.770 7.055 1.00 0.00 C ATOM 882 C GLU A 57 -3.343 -4.540 6.259 1.00 0.00 C ATOM 883 O GLU A 57 -4.095 -3.903 5.539 1.00 0.00 O ATOM 884 CB GLU A 57 -2.805 -2.383 7.438 1.00 0.00 C ATOM 885 CG GLU A 57 -4.155 -2.520 8.145 1.00 0.00 C ATOM 886 CD GLU A 57 -3.997 -2.146 9.621 1.00 0.00 C ATOM 887 OE1 GLU A 57 -2.936 -2.403 10.167 1.00 0.00 O ATOM 888 OE2 GLU A 57 -4.940 -1.609 10.179 1.00 0.00 O ATOM 889 OXT GLU A 57 -3.384 -5.753 6.384 1.00 0.00 O ATOM 0 H GLU A 57 -1.291 -3.196 5.257 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.049 -4.374 7.931 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.090 -1.883 8.091 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.910 -1.764 6.547 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.893 -1.873 7.672 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.523 -3.542 8.055 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.377 13.624 -2.109 1.00 0.00 ZN