USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 319 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= -3.39! C(o=-5.4!,f=-10!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -150:sc= -2.05 (180deg=-1.96!) USER MOD Set 2.1: A 19 LYS NZ :NH3+ -169:sc= -0.568 (180deg=-0.898) USER MOD Set 2.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ 156:sc= -6.56! (180deg=-9.66!) USER MOD Single : A 2 MET CE :methyl 178:sc= 0 (180deg=-0.00262) USER MOD Single : A 6 MET CE :methyl 167:sc= -4.9! (180deg=-5.76!) USER MOD Single : A 7 GLN : amide:sc= -4.1! C(o=-4.1!,f=-2.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -0.188 X(o=-0.19,f=-0.41) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -176:sc= 0 (180deg=-0.00363) USER MOD Single : A 30 THR OG1 : rot -135:sc= -1.5! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.39! K(o=-2.4!,f=-0.43) USER MOD Single : A 36 ASN : amide:sc= -3.42! K(o=-3.4!,f=-0.28) USER MOD Single : A 37 GLN : amide:sc= -13.5! C(o=-13!,f=-15!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.859 12.825 -4.725 1.00 0.00 N ATOM 2 CA ILE A 1 5.444 12.890 -3.301 1.00 0.00 C ATOM 3 C ILE A 1 5.259 11.494 -2.718 1.00 0.00 C ATOM 4 O ILE A 1 4.155 11.115 -2.329 1.00 0.00 O ATOM 5 CB ILE A 1 4.128 13.676 -3.138 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.258 13.521 -4.387 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.417 15.145 -2.866 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.402 12.175 -5.061 1.00 0.00 C ATOM 0 H1 ILE A 1 5.593 13.709 -5.205 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.890 12.697 -4.781 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.385 12.023 -5.188 1.00 0.00 H new ATOM 0 HA ILE A 1 6.240 13.405 -2.762 1.00 0.00 H new ATOM 0 HB ILE A 1 3.583 13.270 -2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.214 13.671 -4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.517 14.304 -5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.477 15.686 -2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.001 15.237 -1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.980 15.565 -3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.757 12.137 -5.938 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.438 12.030 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.115 11.387 -4.365 1.00 0.00 H new ATOM 22 N MET A 2 6.346 10.734 -2.662 1.00 0.00 N ATOM 23 CA MET A 2 6.304 9.378 -2.127 1.00 0.00 C ATOM 24 C MET A 2 5.538 8.449 -3.061 1.00 0.00 C ATOM 25 O MET A 2 4.512 8.826 -3.626 1.00 0.00 O ATOM 26 CB MET A 2 5.654 9.375 -0.741 1.00 0.00 C ATOM 27 CG MET A 2 6.652 9.228 0.397 1.00 0.00 C ATOM 28 SD MET A 2 5.862 8.807 1.962 1.00 0.00 S ATOM 29 CE MET A 2 6.299 7.076 2.106 1.00 0.00 C ATOM 0 H MET A 2 7.268 11.033 -2.980 1.00 0.00 H new ATOM 0 HA MET A 2 7.328 9.015 -2.042 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.097 10.302 -0.608 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.933 8.560 -0.689 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.378 8.456 0.141 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.205 10.160 0.513 1.00 0.00 H new ATOM 0 HE1 MET A 2 5.911 6.680 3.045 1.00 0.00 H new ATOM 0 HE2 MET A 2 5.868 6.521 1.272 1.00 0.00 H new ATOM 0 HE3 MET A 2 7.384 6.972 2.089 1.00 0.00 H new ATOM 39 N PHE A 3 6.045 7.231 -3.223 1.00 0.00 N ATOM 40 CA PHE A 3 5.408 6.245 -4.090 1.00 0.00 C ATOM 41 C PHE A 3 4.868 5.077 -3.274 1.00 0.00 C ATOM 42 O PHE A 3 4.066 4.282 -3.767 1.00 0.00 O ATOM 43 CB PHE A 3 6.401 5.742 -5.138 1.00 0.00 C ATOM 44 CG PHE A 3 7.112 6.848 -5.866 1.00 0.00 C ATOM 45 CD1 PHE A 3 6.751 8.170 -5.659 1.00 0.00 C ATOM 46 CD2 PHE A 3 8.134 6.567 -6.754 1.00 0.00 C ATOM 47 CE1 PHE A 3 7.401 9.192 -6.326 1.00 0.00 C ATOM 48 CE2 PHE A 3 8.789 7.584 -7.425 1.00 0.00 C ATOM 49 CZ PHE A 3 8.420 8.899 -7.210 1.00 0.00 C ATOM 0 H PHE A 3 6.895 6.903 -2.765 1.00 0.00 H new ATOM 0 HA PHE A 3 4.572 6.725 -4.598 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.139 5.104 -4.652 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.871 5.122 -5.862 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.954 8.404 -4.969 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.424 5.541 -6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.112 10.218 -6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.587 7.351 -8.115 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.928 9.696 -7.733 1.00 0.00 H new ATOM 59 N PHE A 4 5.308 4.981 -2.024 1.00 0.00 N ATOM 60 CA PHE A 4 4.865 3.912 -1.137 1.00 0.00 C ATOM 61 C PHE A 4 3.514 4.254 -0.520 1.00 0.00 C ATOM 62 O PHE A 4 3.060 3.591 0.413 1.00 0.00 O ATOM 63 CB PHE A 4 5.899 3.674 -0.034 1.00 0.00 C ATOM 64 CG PHE A 4 6.840 2.540 -0.324 1.00 0.00 C ATOM 65 CD1 PHE A 4 6.950 2.026 -1.606 1.00 0.00 C ATOM 66 CD2 PHE A 4 7.615 1.988 0.683 1.00 0.00 C ATOM 67 CE1 PHE A 4 7.815 0.983 -1.878 1.00 0.00 C ATOM 68 CE2 PHE A 4 8.483 0.945 0.417 1.00 0.00 C ATOM 69 CZ PHE A 4 8.583 0.443 -0.866 1.00 0.00 C ATOM 0 H PHE A 4 5.971 5.631 -1.602 1.00 0.00 H new ATOM 0 HA PHE A 4 4.759 3.000 -1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.477 4.586 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.379 3.472 0.902 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.353 2.445 -2.402 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.540 2.377 1.688 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.890 0.591 -2.881 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.082 0.524 1.211 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.261 -0.371 -1.077 1.00 0.00 H new ATOM 79 N GLU A 5 2.878 5.296 -1.046 1.00 0.00 N ATOM 80 CA GLU A 5 1.579 5.732 -0.549 1.00 0.00 C ATOM 81 C GLU A 5 0.471 5.377 -1.533 1.00 0.00 C ATOM 82 O GLU A 5 -0.048 6.242 -2.239 1.00 0.00 O ATOM 83 CB GLU A 5 1.588 7.241 -0.299 1.00 0.00 C ATOM 84 CG GLU A 5 1.824 8.063 -1.557 1.00 0.00 C ATOM 85 CD GLU A 5 1.840 9.554 -1.286 1.00 0.00 C ATOM 86 OE1 GLU A 5 2.332 9.956 -0.209 1.00 0.00 O ATOM 87 OE2 GLU A 5 1.363 10.319 -2.149 1.00 0.00 O ATOM 0 H GLU A 5 3.242 5.855 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 5 1.385 5.214 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.636 7.534 0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.364 7.476 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.773 7.769 -2.006 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.044 7.838 -2.285 1.00 0.00 H new ATOM 94 N MET A 6 0.110 4.098 -1.578 1.00 0.00 N ATOM 95 CA MET A 6 -0.939 3.632 -2.477 1.00 0.00 C ATOM 96 C MET A 6 -2.319 3.932 -1.904 1.00 0.00 C ATOM 97 O MET A 6 -2.698 5.093 -1.743 1.00 0.00 O ATOM 98 CB MET A 6 -0.794 2.129 -2.727 1.00 0.00 C ATOM 99 CG MET A 6 0.065 1.795 -3.937 1.00 0.00 C ATOM 100 SD MET A 6 -0.865 1.843 -5.481 1.00 0.00 S ATOM 101 CE MET A 6 -1.712 3.412 -5.316 1.00 0.00 C ATOM 0 H MET A 6 0.528 3.367 -1.003 1.00 0.00 H new ATOM 0 HA MET A 6 -0.835 4.163 -3.423 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.360 1.662 -1.843 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.784 1.694 -2.863 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.895 2.500 -3.995 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.498 0.803 -3.808 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.142 3.696 -6.276 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.507 3.320 -4.576 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.004 4.176 -4.995 1.00 0.00 H new ATOM 111 N GLN A 7 -3.070 2.878 -1.597 1.00 0.00 N ATOM 112 CA GLN A 7 -4.409 3.030 -1.042 1.00 0.00 C ATOM 113 C GLN A 7 -4.602 2.119 0.168 1.00 0.00 C ATOM 114 O GLN A 7 -4.535 0.895 0.050 1.00 0.00 O ATOM 115 CB GLN A 7 -5.464 2.721 -2.105 1.00 0.00 C ATOM 116 CG GLN A 7 -5.946 3.949 -2.859 1.00 0.00 C ATOM 117 CD GLN A 7 -6.828 4.846 -2.012 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.608 6.055 -1.932 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.833 4.258 -1.372 1.00 0.00 N ATOM 0 H GLN A 7 -2.773 1.910 -1.724 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.526 4.064 -0.717 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.052 2.006 -2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.318 2.239 -1.628 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.084 4.518 -3.208 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.499 3.633 -3.744 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.979 3.253 -1.466 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.458 4.812 -0.786 1.00 0.00 H new ATOM 128 N ALA A 8 -4.839 2.725 1.324 1.00 0.00 N ATOM 129 CA ALA A 8 -5.038 1.969 2.556 1.00 0.00 C ATOM 130 C ALA A 8 -5.826 0.689 2.293 1.00 0.00 C ATOM 131 O ALA A 8 -6.993 0.734 1.908 1.00 0.00 O ATOM 132 CB ALA A 8 -5.756 2.823 3.589 1.00 0.00 C ATOM 0 H ALA A 8 -4.898 3.737 1.436 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.058 1.692 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.898 2.246 4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.159 3.708 3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.727 3.128 3.198 1.00 0.00 H new ATOM 138 N CYS A 9 -5.178 -0.452 2.507 1.00 0.00 N ATOM 139 CA CYS A 9 -5.822 -1.743 2.298 1.00 0.00 C ATOM 140 C CYS A 9 -7.306 -1.663 2.631 1.00 0.00 C ATOM 141 O CYS A 9 -8.131 -2.336 2.012 1.00 0.00 O ATOM 142 CB CYS A 9 -5.155 -2.815 3.162 1.00 0.00 C ATOM 143 SG CYS A 9 -5.659 -4.517 2.753 1.00 0.00 S ATOM 0 H CYS A 9 -4.210 -0.508 2.824 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.712 -2.012 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.073 -2.732 3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.388 -2.620 4.209 1.00 0.00 H new ATOM 148 N TRP A 10 -7.638 -0.830 3.610 1.00 0.00 N ATOM 149 CA TRP A 10 -9.020 -0.652 4.029 1.00 0.00 C ATOM 150 C TRP A 10 -9.801 0.139 2.986 1.00 0.00 C ATOM 151 O TRP A 10 -10.892 -0.259 2.576 1.00 0.00 O ATOM 152 CB TRP A 10 -9.073 0.073 5.373 1.00 0.00 C ATOM 153 CG TRP A 10 -7.753 0.641 5.788 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.656 -0.037 6.235 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.403 2.020 5.791 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.642 0.847 6.516 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.079 2.120 6.249 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.090 3.175 5.446 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.428 3.345 6.371 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.451 4.393 5.564 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.128 4.469 6.024 1.00 0.00 C ATOM 0 H TRP A 10 -6.965 -0.266 4.129 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.475 -1.637 4.134 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.806 0.878 5.316 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.420 -0.620 6.139 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.594 -1.109 6.351 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.717 0.598 6.866 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.109 3.122 5.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.410 3.406 6.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.976 5.299 5.299 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.652 5.435 6.106 1.00 0.00 H new ATOM 172 N SER A 11 -9.232 1.262 2.560 1.00 0.00 N ATOM 173 CA SER A 11 -9.870 2.113 1.564 1.00 0.00 C ATOM 174 C SER A 11 -10.092 1.353 0.260 1.00 0.00 C ATOM 175 O SER A 11 -10.608 1.905 -0.713 1.00 0.00 O ATOM 176 CB SER A 11 -9.014 3.356 1.304 1.00 0.00 C ATOM 177 OG SER A 11 -9.602 4.509 1.880 1.00 0.00 O ATOM 0 H SER A 11 -8.329 1.604 2.890 1.00 0.00 H new ATOM 0 HA SER A 11 -10.840 2.421 1.953 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.016 3.207 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.896 3.502 0.230 1.00 0.00 H new ATOM 0 HG SER A 11 -9.036 5.289 1.702 1.00 0.00 H new ATOM 183 N HIS A 12 -9.697 0.084 0.247 1.00 0.00 N ATOM 184 CA HIS A 12 -9.851 -0.752 -0.939 1.00 0.00 C ATOM 185 C HIS A 12 -10.658 -2.007 -0.619 1.00 0.00 C ATOM 186 O HIS A 12 -10.588 -3.003 -1.339 1.00 0.00 O ATOM 187 CB HIS A 12 -8.480 -1.142 -1.493 1.00 0.00 C ATOM 188 CG HIS A 12 -8.466 -1.328 -2.979 1.00 0.00 C ATOM 189 ND1 HIS A 12 -8.809 -2.512 -3.594 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.149 -0.467 -3.975 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.701 -2.375 -4.905 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.302 -1.142 -5.161 1.00 0.00 N ATOM 0 H HIS A 12 -9.268 -0.388 1.043 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.390 -0.177 -1.692 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.756 -0.372 -1.224 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.154 -2.066 -1.016 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -9.101 -3.363 -3.113 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.834 0.560 -3.858 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.904 -3.140 -5.640 1.00 0.00 H new ATOM 201 N SER A 13 -11.423 -1.952 0.467 1.00 0.00 N ATOM 202 CA SER A 13 -12.241 -3.084 0.881 1.00 0.00 C ATOM 203 C SER A 13 -11.426 -4.374 0.878 1.00 0.00 C ATOM 204 O SER A 13 -11.855 -5.389 0.329 1.00 0.00 O ATOM 205 CB SER A 13 -13.452 -3.231 -0.042 1.00 0.00 C ATOM 206 OG SER A 13 -13.959 -1.964 -0.423 1.00 0.00 O ATOM 0 H SER A 13 -11.493 -1.136 1.075 1.00 0.00 H new ATOM 0 HA SER A 13 -12.588 -2.896 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.170 -3.795 -0.931 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.231 -3.801 0.463 1.00 0.00 H new ATOM 0 HG SER A 13 -14.731 -2.085 -1.014 1.00 0.00 H new ATOM 212 N GLY A 14 -10.250 -4.327 1.497 1.00 0.00 N ATOM 213 CA GLY A 14 -9.397 -5.495 1.556 1.00 0.00 C ATOM 214 C GLY A 14 -9.021 -5.863 2.978 1.00 0.00 C ATOM 215 O GLY A 14 -9.668 -5.430 3.930 1.00 0.00 O ATOM 0 H GLY A 14 -9.874 -3.499 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.906 -6.338 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.491 -5.310 0.980 1.00 0.00 H new ATOM 219 N VAL A 15 -7.971 -6.665 3.122 1.00 0.00 N ATOM 220 CA VAL A 15 -7.513 -7.087 4.440 1.00 0.00 C ATOM 221 C VAL A 15 -5.990 -7.104 4.515 1.00 0.00 C ATOM 222 O VAL A 15 -5.305 -7.029 3.494 1.00 0.00 O ATOM 223 CB VAL A 15 -8.045 -8.488 4.794 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.939 -8.739 6.290 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.484 -8.648 4.321 1.00 0.00 C ATOM 0 H VAL A 15 -7.423 -7.034 2.345 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.902 -6.363 5.156 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.432 -9.229 4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.320 -9.734 6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.896 -8.670 6.597 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.525 -7.993 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.843 -9.644 4.580 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.111 -7.899 4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.529 -8.516 3.240 1.00 0.00 H new ATOM 235 N CYS A 16 -5.465 -7.205 5.733 1.00 0.00 N ATOM 236 CA CYS A 16 -4.021 -7.236 5.945 1.00 0.00 C ATOM 237 C CYS A 16 -3.640 -8.352 6.909 1.00 0.00 C ATOM 238 O CYS A 16 -3.989 -8.314 8.088 1.00 0.00 O ATOM 239 CB CYS A 16 -3.528 -5.891 6.484 1.00 0.00 C ATOM 240 SG CYS A 16 -3.399 -4.583 5.222 1.00 0.00 S ATOM 0 H CYS A 16 -6.018 -7.267 6.588 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.544 -7.427 4.984 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.206 -5.557 7.270 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.551 -6.033 6.945 1.00 0.00 H new ATOM 245 N ARG A 17 -2.917 -9.344 6.402 1.00 0.00 N ATOM 246 CA ARG A 17 -2.485 -10.472 7.219 1.00 0.00 C ATOM 247 C ARG A 17 -0.979 -10.678 7.104 1.00 0.00 C ATOM 248 O ARG A 17 -0.303 -9.981 6.349 1.00 0.00 O ATOM 249 CB ARG A 17 -3.220 -11.745 6.800 1.00 0.00 C ATOM 250 CG ARG A 17 -4.364 -11.497 5.830 1.00 0.00 C ATOM 251 CD ARG A 17 -5.714 -11.620 6.519 1.00 0.00 C ATOM 252 NE ARG A 17 -5.596 -12.203 7.852 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.955 -11.574 8.966 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.453 -10.345 8.905 1.00 0.00 N ATOM 255 NH2 ARG A 17 -5.818 -12.171 10.142 1.00 0.00 N ATOM 0 H ARG A 17 -2.617 -9.390 5.428 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.726 -10.250 8.259 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.508 -12.431 6.341 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.610 -12.239 7.690 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.265 -10.502 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.307 -12.211 5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.174 -10.635 6.594 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.377 -12.236 5.911 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.217 -13.146 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.560 -9.882 8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.728 -9.863 9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.436 -13.115 10.193 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.094 -11.686 10.996 1.00 0.00 H new ATOM 269 N ASP A 18 -0.461 -11.642 7.856 1.00 0.00 N ATOM 270 CA ASP A 18 0.961 -11.942 7.836 1.00 0.00 C ATOM 271 C ASP A 18 1.485 -11.975 6.407 1.00 0.00 C ATOM 272 O ASP A 18 0.816 -12.465 5.499 1.00 0.00 O ATOM 273 CB ASP A 18 1.232 -13.281 8.524 1.00 0.00 C ATOM 274 CG ASP A 18 2.068 -13.129 9.780 1.00 0.00 C ATOM 275 OD1 ASP A 18 1.691 -12.312 10.646 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.099 -13.824 9.897 1.00 0.00 O ATOM 0 H ASP A 18 -1.007 -12.228 8.487 1.00 0.00 H new ATOM 0 HA ASP A 18 1.483 -11.154 8.378 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.283 -13.754 8.778 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.744 -13.946 7.829 1.00 0.00 H new ATOM 281 N LYS A 19 2.685 -11.448 6.218 1.00 0.00 N ATOM 282 CA LYS A 19 3.307 -11.412 4.901 1.00 0.00 C ATOM 283 C LYS A 19 3.368 -12.809 4.291 1.00 0.00 C ATOM 284 O LYS A 19 3.667 -12.970 3.109 1.00 0.00 O ATOM 285 CB LYS A 19 4.713 -10.819 4.991 1.00 0.00 C ATOM 286 CG LYS A 19 5.816 -11.820 4.692 1.00 0.00 C ATOM 287 CD LYS A 19 6.258 -11.744 3.239 1.00 0.00 C ATOM 288 CE LYS A 19 7.128 -12.930 2.857 1.00 0.00 C ATOM 289 NZ LYS A 19 7.496 -13.752 4.044 1.00 0.00 N ATOM 0 H LYS A 19 3.250 -11.038 6.962 1.00 0.00 H new ATOM 0 HA LYS A 19 2.697 -10.779 4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.792 -9.985 4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.864 -10.413 5.991 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.669 -11.629 5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.465 -12.828 4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.381 -11.712 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.810 -10.819 3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.599 -13.551 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.034 -12.573 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.233 -14.435 3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.855 -13.132 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.657 -14.263 4.386 1.00 0.00 H new ATOM 303 N SER A 20 3.080 -13.817 5.110 1.00 0.00 N ATOM 304 CA SER A 20 3.099 -15.202 4.654 1.00 0.00 C ATOM 305 C SER A 20 1.744 -15.865 4.883 1.00 0.00 C ATOM 306 O SER A 20 1.631 -17.090 4.873 1.00 0.00 O ATOM 307 CB SER A 20 4.192 -15.982 5.385 1.00 0.00 C ATOM 308 OG SER A 20 4.982 -16.733 4.476 1.00 0.00 O ATOM 0 H SER A 20 2.831 -13.700 6.092 1.00 0.00 H new ATOM 0 HA SER A 20 3.311 -15.208 3.585 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.828 -15.291 5.938 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.738 -16.652 6.115 1.00 0.00 H new ATOM 0 HG SER A 20 5.674 -17.221 4.970 1.00 0.00 H new ATOM 314 N GLU A 21 0.721 -15.043 5.092 1.00 0.00 N ATOM 315 CA GLU A 21 -0.622 -15.532 5.328 1.00 0.00 C ATOM 316 C GLU A 21 -0.989 -16.629 4.347 1.00 0.00 C ATOM 317 O GLU A 21 -0.563 -16.630 3.191 1.00 0.00 O ATOM 318 CB GLU A 21 -1.627 -14.387 5.229 1.00 0.00 C ATOM 319 CG GLU A 21 -2.917 -14.648 5.984 1.00 0.00 C ATOM 320 CD GLU A 21 -4.142 -14.553 5.098 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.045 -13.929 4.018 1.00 0.00 O ATOM 322 OE2 GLU A 21 -5.197 -15.099 5.480 1.00 0.00 O ATOM 0 H GLU A 21 0.804 -14.026 5.102 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.653 -15.951 6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.168 -13.476 5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.859 -14.208 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.875 -15.640 6.434 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.007 -13.931 6.800 1.00 0.00 H new ATOM 329 N ARG A 22 -1.785 -17.559 4.832 1.00 0.00 N ATOM 330 CA ARG A 22 -2.237 -18.690 4.037 1.00 0.00 C ATOM 331 C ARG A 22 -3.450 -18.323 3.189 1.00 0.00 C ATOM 332 O ARG A 22 -3.779 -19.020 2.229 1.00 0.00 O ATOM 333 CB ARG A 22 -2.585 -19.856 4.959 1.00 0.00 C ATOM 334 CG ARG A 22 -1.542 -20.956 4.959 1.00 0.00 C ATOM 335 CD ARG A 22 -1.968 -22.124 4.086 1.00 0.00 C ATOM 336 NE ARG A 22 -1.463 -23.399 4.585 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.812 -24.578 4.076 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.664 -24.636 3.062 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.310 -25.695 4.582 1.00 0.00 N ATOM 0 H ARG A 22 -2.139 -17.555 5.789 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.430 -18.978 3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.707 -19.482 5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.544 -20.275 4.656 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.592 -20.559 4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.377 -21.303 5.979 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.056 -22.161 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.608 -21.966 3.069 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.807 -23.386 5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.052 -23.777 2.672 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.932 -25.540 2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.655 -25.652 5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.579 -26.598 4.191 1.00 0.00 H new ATOM 353 N ASN A 23 -4.112 -17.234 3.552 1.00 0.00 N ATOM 354 CA ASN A 23 -5.294 -16.784 2.825 1.00 0.00 C ATOM 355 C ASN A 23 -5.203 -15.301 2.485 1.00 0.00 C ATOM 356 O ASN A 23 -6.143 -14.543 2.721 1.00 0.00 O ATOM 357 CB ASN A 23 -6.556 -17.053 3.645 1.00 0.00 C ATOM 358 CG ASN A 23 -7.824 -16.755 2.870 1.00 0.00 C ATOM 359 OD1 ASN A 23 -8.145 -15.595 2.608 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.553 -17.801 2.503 1.00 0.00 N ATOM 0 H ASN A 23 -3.853 -16.645 4.344 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.345 -17.346 1.892 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.564 -18.096 3.962 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.535 -16.445 4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.419 -17.662 1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.248 -18.744 2.742 1.00 0.00 H new ATOM 367 N CYS A 24 -4.070 -14.893 1.926 1.00 0.00 N ATOM 368 CA CYS A 24 -3.868 -13.497 1.550 1.00 0.00 C ATOM 369 C CYS A 24 -3.817 -13.345 0.036 1.00 0.00 C ATOM 370 O CYS A 24 -2.776 -13.561 -0.587 1.00 0.00 O ATOM 371 CB CYS A 24 -2.582 -12.954 2.174 1.00 0.00 C ATOM 372 SG CYS A 24 -2.654 -11.181 2.582 1.00 0.00 S ATOM 0 H CYS A 24 -3.280 -15.505 1.723 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.713 -12.921 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.364 -13.517 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.755 -13.125 1.485 1.00 0.00 H new ATOM 377 N LYS A 25 -4.948 -12.972 -0.553 1.00 0.00 N ATOM 378 CA LYS A 25 -5.039 -12.790 -1.996 1.00 0.00 C ATOM 379 C LYS A 25 -4.325 -11.513 -2.426 1.00 0.00 C ATOM 380 O LYS A 25 -4.752 -10.408 -2.092 1.00 0.00 O ATOM 381 CB LYS A 25 -6.504 -12.743 -2.428 1.00 0.00 C ATOM 382 CG LYS A 25 -7.481 -12.890 -1.272 1.00 0.00 C ATOM 383 CD LYS A 25 -8.837 -13.385 -1.745 1.00 0.00 C ATOM 384 CE LYS A 25 -9.812 -13.527 -0.587 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.159 -14.101 0.622 1.00 0.00 N ATOM 0 H LYS A 25 -5.817 -12.789 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.552 -13.636 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.695 -11.798 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.687 -13.537 -3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.075 -13.586 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.599 -11.930 -0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.243 -12.691 -2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.721 -14.347 -2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.232 -12.551 -0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.643 -14.165 -0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.858 -14.640 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.385 -14.732 0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.777 -13.332 1.208 1.00 0.00 H new ATOM 399 N PRO A 26 -3.226 -11.652 -3.179 1.00 0.00 N ATOM 400 CA PRO A 26 -2.442 -10.514 -3.663 1.00 0.00 C ATOM 401 C PRO A 26 -3.311 -9.459 -4.338 1.00 0.00 C ATOM 402 O PRO A 26 -3.677 -9.594 -5.506 1.00 0.00 O ATOM 403 CB PRO A 26 -1.468 -11.137 -4.677 1.00 0.00 C ATOM 404 CG PRO A 26 -1.933 -12.544 -4.875 1.00 0.00 C ATOM 405 CD PRO A 26 -2.657 -12.929 -3.621 1.00 0.00 C ATOM 0 HA PRO A 26 -1.942 -9.995 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.477 -10.586 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.445 -11.112 -4.303 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.590 -12.618 -5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.090 -13.210 -5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.430 -13.674 -3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -1.983 -13.352 -2.877 1.00 0.00 H new ATOM 413 N MET A 27 -3.636 -8.406 -3.595 1.00 0.00 N ATOM 414 CA MET A 27 -4.459 -7.322 -4.120 1.00 0.00 C ATOM 415 C MET A 27 -3.591 -6.140 -4.538 1.00 0.00 C ATOM 416 O MET A 27 -2.685 -5.735 -3.808 1.00 0.00 O ATOM 417 CB MET A 27 -5.481 -6.877 -3.073 1.00 0.00 C ATOM 418 CG MET A 27 -6.924 -7.070 -3.512 1.00 0.00 C ATOM 419 SD MET A 27 -7.060 -7.772 -5.166 1.00 0.00 S ATOM 420 CE MET A 27 -8.491 -6.895 -5.789 1.00 0.00 C ATOM 0 H MET A 27 -3.342 -8.280 -2.627 1.00 0.00 H new ATOM 0 HA MET A 27 -4.989 -7.690 -4.998 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.312 -7.435 -2.152 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.318 -5.824 -2.842 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.431 -7.723 -2.802 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.439 -6.110 -3.486 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.746 -7.272 -6.780 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.334 -7.048 -5.115 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.266 -5.830 -5.853 1.00 0.00 H new ATOM 430 N ALA A 28 -3.871 -5.591 -5.717 1.00 0.00 N ATOM 431 CA ALA A 28 -3.112 -4.460 -6.234 1.00 0.00 C ATOM 432 C ALA A 28 -3.694 -3.137 -5.752 1.00 0.00 C ATOM 433 O ALA A 28 -4.671 -3.109 -5.004 1.00 0.00 O ATOM 434 CB ALA A 28 -3.081 -4.501 -7.753 1.00 0.00 C ATOM 0 H ALA A 28 -4.619 -5.913 -6.332 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.093 -4.535 -5.855 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.511 -3.651 -8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.610 -5.427 -8.082 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.099 -4.454 -8.139 1.00 0.00 H new ATOM 440 N TRP A 29 -3.088 -2.040 -6.198 1.00 0.00 N ATOM 441 CA TRP A 29 -3.536 -0.710 -5.831 1.00 0.00 C ATOM 442 C TRP A 29 -3.990 -0.657 -4.378 1.00 0.00 C ATOM 443 O TRP A 29 -5.184 -0.593 -4.089 1.00 0.00 O ATOM 444 CB TRP A 29 -4.665 -0.273 -6.755 1.00 0.00 C ATOM 445 CG TRP A 29 -4.382 -0.548 -8.201 1.00 0.00 C ATOM 446 CD1 TRP A 29 -5.173 -1.232 -9.078 1.00 0.00 C ATOM 447 CD2 TRP A 29 -3.222 -0.145 -8.937 1.00 0.00 C ATOM 448 NE1 TRP A 29 -4.576 -1.275 -10.316 1.00 0.00 N ATOM 449 CE2 TRP A 29 -3.376 -0.616 -10.252 1.00 0.00 C ATOM 450 CE3 TRP A 29 -2.068 0.570 -8.606 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -2.420 -0.393 -11.240 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -1.119 0.790 -9.586 1.00 0.00 C ATOM 453 CH2 TRP A 29 -1.300 0.311 -10.890 1.00 0.00 C ATOM 0 H TRP A 29 -2.279 -2.052 -6.819 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.695 -0.025 -5.939 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.582 -0.787 -6.466 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.842 0.794 -6.622 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -6.128 -1.675 -8.835 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.963 -1.724 -11.146 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.921 0.944 -7.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -2.558 -0.762 -12.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.222 1.341 -9.343 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.540 0.501 -11.634 1.00 0.00 H new ATOM 464 N THR A 30 -3.023 -0.676 -3.468 1.00 0.00 N ATOM 465 CA THR A 30 -3.318 -0.624 -2.040 1.00 0.00 C ATOM 466 C THR A 30 -2.121 -1.078 -1.214 1.00 0.00 C ATOM 467 O THR A 30 -1.289 -1.858 -1.679 1.00 0.00 O ATOM 468 CB THR A 30 -4.533 -1.494 -1.716 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.515 -1.889 -0.356 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.613 -2.747 -2.559 1.00 0.00 C ATOM 0 H THR A 30 -2.029 -0.727 -3.692 1.00 0.00 H new ATOM 0 HA THR A 30 -3.540 0.412 -1.782 1.00 0.00 H new ATOM 0 HB THR A 30 -5.402 -0.874 -1.936 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.730 -2.843 -0.289 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.498 -3.319 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.677 -2.473 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.722 -3.353 -2.395 1.00 0.00 H new ATOM 478 N TYR A 31 -2.038 -0.584 0.018 1.00 0.00 N ATOM 479 CA TYR A 31 -0.946 -0.938 0.916 1.00 0.00 C ATOM 480 C TYR A 31 -1.479 -1.263 2.310 1.00 0.00 C ATOM 481 O TYR A 31 -2.620 -0.941 2.638 1.00 0.00 O ATOM 482 CB TYR A 31 0.068 0.206 0.998 1.00 0.00 C ATOM 483 CG TYR A 31 -0.359 1.331 1.913 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.630 1.886 1.819 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.509 1.837 2.873 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.022 2.915 2.653 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.123 2.866 3.711 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.143 3.400 3.598 1.00 0.00 C ATOM 489 OH TYR A 31 -1.529 4.424 4.431 1.00 0.00 O ATOM 0 H TYR A 31 -2.717 0.064 0.417 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.450 -1.823 0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.022 -0.190 1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.233 0.606 -0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.322 1.507 1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.501 1.420 2.966 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.012 3.337 2.565 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.810 3.250 4.451 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.793 4.646 5.039 1.00 0.00 H new ATOM 499 N CYS A 32 -0.645 -1.903 3.122 1.00 0.00 N ATOM 500 CA CYS A 32 -1.033 -2.272 4.475 1.00 0.00 C ATOM 501 C CYS A 32 -0.475 -1.280 5.491 1.00 0.00 C ATOM 502 O CYS A 32 0.171 -0.299 5.124 1.00 0.00 O ATOM 503 CB CYS A 32 -0.532 -3.680 4.791 1.00 0.00 C ATOM 504 SG CYS A 32 -1.661 -5.011 4.264 1.00 0.00 S ATOM 0 H CYS A 32 0.304 -2.176 2.865 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.121 -2.252 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.434 -3.826 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.368 -3.762 5.865 1.00 0.00 H new ATOM 509 N GLU A 33 -0.728 -1.542 6.769 1.00 0.00 N ATOM 510 CA GLU A 33 -0.250 -0.670 7.837 1.00 0.00 C ATOM 511 C GLU A 33 1.084 -1.161 8.386 1.00 0.00 C ATOM 512 O GLU A 33 1.792 -0.424 9.073 1.00 0.00 O ATOM 513 CB GLU A 33 -1.282 -0.595 8.962 1.00 0.00 C ATOM 514 CG GLU A 33 -1.272 -1.806 9.881 1.00 0.00 C ATOM 515 CD GLU A 33 -2.464 -1.839 10.817 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.600 -2.012 10.325 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.262 -1.692 12.040 1.00 0.00 O ATOM 0 H GLU A 33 -1.261 -2.350 7.091 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.104 0.326 7.420 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.097 0.301 9.554 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.275 -0.489 8.526 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.263 -2.714 9.279 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.354 -1.804 10.468 1.00 0.00 H new ATOM 524 N ASN A 34 1.422 -2.408 8.080 1.00 0.00 N ATOM 525 CA ASN A 34 2.673 -2.997 8.542 1.00 0.00 C ATOM 526 C ASN A 34 3.566 -3.369 7.364 1.00 0.00 C ATOM 527 O ASN A 34 3.098 -3.914 6.365 1.00 0.00 O ATOM 528 CB ASN A 34 2.394 -4.235 9.395 1.00 0.00 C ATOM 529 CG ASN A 34 3.647 -4.781 10.052 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.726 -5.965 10.378 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.635 -3.915 10.250 1.00 0.00 N ATOM 0 H ASN A 34 0.847 -3.031 7.513 1.00 0.00 H new ATOM 0 HA ASN A 34 3.192 -2.255 9.149 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.663 -3.985 10.164 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.948 -5.009 8.771 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.503 -4.223 10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.526 -2.942 9.964 1.00 0.00 H new ATOM 538 N ARG A 35 4.856 -3.071 7.488 1.00 0.00 N ATOM 539 CA ARG A 35 5.815 -3.376 6.433 1.00 0.00 C ATOM 540 C ARG A 35 6.065 -4.879 6.345 1.00 0.00 C ATOM 541 O ARG A 35 7.021 -5.323 5.711 1.00 0.00 O ATOM 542 CB ARG A 35 7.133 -2.642 6.683 1.00 0.00 C ATOM 543 CG ARG A 35 7.519 -1.686 5.566 1.00 0.00 C ATOM 544 CD ARG A 35 8.901 -2.002 5.016 1.00 0.00 C ATOM 545 NE ARG A 35 9.938 -1.872 6.036 1.00 0.00 N ATOM 546 CZ ARG A 35 11.241 -1.884 5.768 1.00 0.00 C ATOM 547 NH1 ARG A 35 11.660 -2.021 4.517 1.00 0.00 N ATOM 548 NH2 ARG A 35 12.123 -1.759 6.749 1.00 0.00 N ATOM 0 H ARG A 35 5.260 -2.619 8.308 1.00 0.00 H new ATOM 0 HA ARG A 35 5.395 -3.038 5.486 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.057 -2.085 7.617 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.929 -3.376 6.813 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.784 -1.747 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.500 -0.662 5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.909 -3.017 4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.123 -1.332 4.186 1.00 0.00 H new ATOM 0 HE ARG A 35 9.647 -1.766 7.008 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.983 -2.117 3.760 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.659 -2.030 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.803 -1.653 7.712 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.122 -1.768 6.541 1.00 0.00 H new ATOM 562 N ASN A 36 5.197 -5.654 6.988 1.00 0.00 N ATOM 563 CA ASN A 36 5.320 -7.105 6.985 1.00 0.00 C ATOM 564 C ASN A 36 3.972 -7.755 6.703 1.00 0.00 C ATOM 565 O ASN A 36 3.874 -8.973 6.550 1.00 0.00 O ATOM 566 CB ASN A 36 5.862 -7.589 8.330 1.00 0.00 C ATOM 567 CG ASN A 36 6.539 -8.943 8.227 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.786 -9.604 9.235 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.847 -9.361 7.005 1.00 0.00 N ATOM 0 H ASN A 36 4.401 -5.300 7.518 1.00 0.00 H new ATOM 0 HA ASN A 36 6.016 -7.391 6.197 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.573 -6.859 8.716 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.044 -7.648 9.048 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.307 -10.262 6.875 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.624 -8.781 6.196 1.00 0.00 H new ATOM 576 N GLN A 37 2.932 -6.929 6.638 1.00 0.00 N ATOM 577 CA GLN A 37 1.584 -7.415 6.376 1.00 0.00 C ATOM 578 C GLN A 37 1.182 -7.146 4.930 1.00 0.00 C ATOM 579 O GLN A 37 1.418 -6.060 4.400 1.00 0.00 O ATOM 580 CB GLN A 37 0.590 -6.745 7.326 1.00 0.00 C ATOM 581 CG GLN A 37 -0.370 -7.720 7.990 1.00 0.00 C ATOM 582 CD GLN A 37 -1.557 -7.022 8.626 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.784 -5.832 8.404 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.319 -7.760 9.423 1.00 0.00 N ATOM 0 H GLN A 37 2.999 -5.919 6.764 1.00 0.00 H new ATOM 0 HA GLN A 37 1.571 -8.492 6.543 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.143 -6.210 8.098 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.015 -6.002 6.772 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.727 -8.435 7.249 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.164 -8.289 8.751 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.093 -8.743 9.578 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.131 -7.345 9.880 1.00 0.00 H new ATOM 593 N LYS A 38 0.575 -8.144 4.295 1.00 0.00 N ATOM 594 CA LYS A 38 0.140 -8.016 2.912 1.00 0.00 C ATOM 595 C LYS A 38 -1.352 -7.714 2.835 1.00 0.00 C ATOM 596 O LYS A 38 -2.109 -8.044 3.747 1.00 0.00 O ATOM 597 CB LYS A 38 0.447 -9.304 2.147 1.00 0.00 C ATOM 598 CG LYS A 38 1.327 -10.275 2.917 1.00 0.00 C ATOM 599 CD LYS A 38 2.181 -11.116 1.982 1.00 0.00 C ATOM 600 CE LYS A 38 1.582 -12.499 1.773 1.00 0.00 C ATOM 601 NZ LYS A 38 1.408 -12.817 0.328 1.00 0.00 N ATOM 0 H LYS A 38 0.374 -9.050 4.718 1.00 0.00 H new ATOM 0 HA LYS A 38 0.683 -7.186 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.491 -9.799 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.937 -9.050 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.971 -9.721 3.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.703 -10.928 3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.276 -10.611 1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.186 -11.212 2.393 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.227 -13.247 2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.617 -12.556 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.998 -13.767 0.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.773 -12.118 -0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.332 -12.788 -0.148 1.00 0.00 H new ATOM 615 N CYS A 39 -1.770 -7.086 1.741 1.00 0.00 N ATOM 616 CA CYS A 39 -3.173 -6.746 1.549 1.00 0.00 C ATOM 617 C CYS A 39 -3.840 -7.726 0.595 1.00 0.00 C ATOM 618 O CYS A 39 -3.623 -7.684 -0.615 1.00 0.00 O ATOM 619 CB CYS A 39 -3.311 -5.323 1.012 1.00 0.00 C ATOM 620 SG CYS A 39 -5.034 -4.760 0.837 1.00 0.00 S ATOM 0 H CYS A 39 -1.158 -6.803 0.976 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.670 -6.808 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.783 -4.641 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.820 -5.263 0.041 1.00 0.00 H new ATOM 625 N CYS A 40 -4.645 -8.610 1.161 1.00 0.00 N ATOM 626 CA CYS A 40 -5.347 -9.617 0.387 1.00 0.00 C ATOM 627 C CYS A 40 -6.791 -9.199 0.126 1.00 0.00 C ATOM 628 O CYS A 40 -7.383 -8.454 0.907 1.00 0.00 O ATOM 629 CB CYS A 40 -5.316 -10.943 1.139 1.00 0.00 C ATOM 630 SG CYS A 40 -4.637 -10.821 2.826 1.00 0.00 S ATOM 0 H CYS A 40 -4.829 -8.649 2.164 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.849 -9.728 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.329 -11.342 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.722 -11.658 0.570 1.00 0.00 H new ATOM 635 N GLU A 41 -7.352 -9.681 -0.980 1.00 0.00 N ATOM 636 CA GLU A 41 -8.728 -9.355 -1.343 1.00 0.00 C ATOM 637 C GLU A 41 -9.649 -9.442 -0.131 1.00 0.00 C ATOM 638 O GLU A 41 -10.475 -8.558 0.096 1.00 0.00 O ATOM 639 CB GLU A 41 -9.222 -10.298 -2.442 1.00 0.00 C ATOM 640 CG GLU A 41 -9.875 -9.580 -3.611 1.00 0.00 C ATOM 641 CD GLU A 41 -11.272 -10.092 -3.904 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.047 -10.286 -2.944 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.590 -10.300 -5.095 1.00 0.00 O ATOM 0 H GLU A 41 -6.876 -10.297 -1.639 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.746 -8.330 -1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.381 -10.885 -2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.937 -11.000 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.921 -8.512 -3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -9.254 -9.700 -4.499 1.00 0.00 H new ATOM 650 N TYR A 42 -9.502 -10.512 0.644 1.00 0.00 N ATOM 651 CA TYR A 42 -10.323 -10.712 1.832 1.00 0.00 C ATOM 652 C TYR A 42 -9.477 -11.212 2.999 1.00 0.00 C ATOM 653 O TYR A 42 -10.023 -11.335 4.115 1.00 0.00 O ATOM 654 CB TYR A 42 -11.448 -11.706 1.540 1.00 0.00 C ATOM 655 CG TYR A 42 -11.926 -12.455 2.763 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.650 -11.810 3.758 1.00 0.00 C ATOM 657 CD2 TYR A 42 -11.654 -13.809 2.922 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.090 -12.492 4.876 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.091 -14.499 4.037 1.00 0.00 C ATOM 660 CZ TYR A 42 -12.808 -13.836 5.012 1.00 0.00 C ATOM 661 OH TYR A 42 -13.244 -14.518 6.124 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.276 -11.479 2.786 1.00 0.00 O ATOM 0 H TYR A 42 -8.823 -11.253 0.471 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.759 -9.752 2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.289 -11.171 1.100 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.103 -12.424 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.873 -10.758 3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.092 -14.330 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.652 -11.976 5.640 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.873 -15.551 4.145 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.963 -15.455 6.064 1.00 0.00 H new TER 672 TYR A 42