USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 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 Single : A 1 ILE N :NH3+ -178:sc= -0.293 (180deg=-0.304) USER MOD Single : A 2 MET CE :methyl -135:sc= 0 (180deg=-0.0555) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -48:sc= 0.89 USER MOD Single : A 23 ASN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -84:sc= -0.721 USER MOD Single : A 31 TYR OH : rot 162:sc= 0.676 USER MOD Single : A 34 ASN : amide:sc= 0.452 K(o=0.45,f=-7.9!) USER MOD Single : A 36 ASN : amide:sc= -0.012 X(o=-0.012,f=-0.39) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 38 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.414) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.630 12.632 -2.712 1.00 0.00 N ATOM 2 CA ILE A 1 0.559 13.695 -3.748 1.00 0.00 C ATOM 3 C ILE A 1 -0.468 14.759 -3.374 1.00 0.00 C ATOM 4 O ILE A 1 -1.263 15.193 -4.208 1.00 0.00 O ATOM 5 CB ILE A 1 0.196 13.108 -5.125 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.118 12.328 -5.042 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.317 12.216 -5.634 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.870 12.269 -6.353 1.00 0.00 C ATOM 0 H1 ILE A 1 1.360 11.939 -2.975 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.871 13.057 -1.794 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.291 12.154 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 1 1.547 14.153 -3.803 1.00 0.00 H new ATOM 0 HB ILE A 1 0.065 13.929 -5.829 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.908 11.312 -4.707 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.756 12.787 -4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.045 11.809 -6.608 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.233 12.800 -5.728 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.479 11.398 -4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.791 11.701 -6.219 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.112 13.280 -6.680 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.250 11.783 -7.106 1.00 0.00 H new ATOM 22 N MET A 2 -0.446 15.177 -2.111 1.00 0.00 N ATOM 23 CA MET A 2 -1.375 16.190 -1.623 1.00 0.00 C ATOM 24 C MET A 2 -2.818 15.709 -1.742 1.00 0.00 C ATOM 25 O MET A 2 -3.527 16.065 -2.682 1.00 0.00 O ATOM 26 CB MET A 2 -1.195 17.495 -2.402 1.00 0.00 C ATOM 27 CG MET A 2 -1.412 18.741 -1.558 1.00 0.00 C ATOM 28 SD MET A 2 -3.150 19.209 -1.446 1.00 0.00 S ATOM 29 CE MET A 2 -3.397 19.981 -3.043 1.00 0.00 C ATOM 0 H MET A 2 0.206 14.829 -1.408 1.00 0.00 H new ATOM 0 HA MET A 2 -1.157 16.369 -0.570 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.190 17.522 -2.823 1.00 0.00 H new ATOM 0 HB3 MET A 2 -1.892 17.508 -3.240 1.00 0.00 H new ATOM 0 HG2 MET A 2 -1.021 18.569 -0.555 1.00 0.00 H new ATOM 0 HG3 MET A 2 -0.844 19.568 -1.984 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.950 20.912 -2.916 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.430 20.193 -3.498 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.962 19.309 -3.689 1.00 0.00 H new ATOM 39 N PHE A 3 -3.245 14.897 -0.780 1.00 0.00 N ATOM 40 CA PHE A 3 -4.604 14.366 -0.775 1.00 0.00 C ATOM 41 C PHE A 3 -4.866 13.532 -2.026 1.00 0.00 C ATOM 42 O PHE A 3 -4.936 14.062 -3.134 1.00 0.00 O ATOM 43 CB PHE A 3 -5.619 15.509 -0.685 1.00 0.00 C ATOM 44 CG PHE A 3 -6.367 15.545 0.618 1.00 0.00 C ATOM 45 CD1 PHE A 3 -7.000 14.410 1.100 1.00 0.00 C ATOM 46 CD2 PHE A 3 -6.438 16.713 1.360 1.00 0.00 C ATOM 47 CE1 PHE A 3 -7.689 14.440 2.297 1.00 0.00 C ATOM 48 CE2 PHE A 3 -7.125 16.749 2.558 1.00 0.00 C ATOM 49 CZ PHE A 3 -7.752 15.611 3.027 1.00 0.00 C ATOM 0 H PHE A 3 -2.670 14.592 0.006 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.715 13.722 0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.100 16.457 -0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -6.334 15.415 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.954 13.492 0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.950 17.606 0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.178 13.549 2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.172 17.666 3.127 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.291 15.637 3.963 1.00 0.00 H new ATOM 59 N PHE A 4 -5.011 12.224 -1.839 1.00 0.00 N ATOM 60 CA PHE A 4 -5.266 11.317 -2.951 1.00 0.00 C ATOM 61 C PHE A 4 -6.689 10.771 -2.892 1.00 0.00 C ATOM 62 O PHE A 4 -7.173 10.388 -1.828 1.00 0.00 O ATOM 63 CB PHE A 4 -4.263 10.161 -2.936 1.00 0.00 C ATOM 64 CG PHE A 4 -4.076 9.546 -1.578 1.00 0.00 C ATOM 65 CD1 PHE A 4 -5.013 8.661 -1.070 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.964 9.854 -0.810 1.00 0.00 C ATOM 67 CE1 PHE A 4 -4.844 8.093 0.179 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.789 9.288 0.439 1.00 0.00 C ATOM 69 CZ PHE A 4 -3.731 8.407 0.934 1.00 0.00 C ATOM 0 H PHE A 4 -4.956 11.769 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.149 11.878 -3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.598 9.391 -3.631 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.300 10.521 -3.298 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.885 8.412 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.226 10.544 -1.192 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.582 7.404 0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.917 9.534 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.597 7.964 1.910 1.00 0.00 H new ATOM 79 N GLU A 5 -7.356 10.747 -4.045 1.00 0.00 N ATOM 80 CA GLU A 5 -8.725 10.259 -4.138 1.00 0.00 C ATOM 81 C GLU A 5 -8.917 8.969 -3.340 1.00 0.00 C ATOM 82 O GLU A 5 -9.999 8.708 -2.815 1.00 0.00 O ATOM 83 CB GLU A 5 -9.104 10.025 -5.601 1.00 0.00 C ATOM 84 CG GLU A 5 -10.604 9.966 -5.838 1.00 0.00 C ATOM 85 CD GLU A 5 -11.232 11.342 -5.946 1.00 0.00 C ATOM 86 OE1 GLU A 5 -11.028 12.161 -5.025 1.00 0.00 O ATOM 87 OE2 GLU A 5 -11.928 11.599 -6.950 1.00 0.00 O ATOM 0 H GLU A 5 -6.964 11.063 -4.932 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.377 11.021 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.679 10.823 -6.210 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.654 9.092 -5.940 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.802 9.408 -6.753 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.076 9.418 -5.022 1.00 0.00 H new ATOM 94 N MET A 6 -7.860 8.168 -3.258 1.00 0.00 N ATOM 95 CA MET A 6 -7.912 6.908 -2.526 1.00 0.00 C ATOM 96 C MET A 6 -8.022 7.152 -1.025 1.00 0.00 C ATOM 97 O MET A 6 -8.016 8.296 -0.570 1.00 0.00 O ATOM 98 CB MET A 6 -6.669 6.067 -2.829 1.00 0.00 C ATOM 99 CG MET A 6 -6.446 5.824 -4.312 1.00 0.00 C ATOM 100 SD MET A 6 -7.388 4.419 -4.935 1.00 0.00 S ATOM 101 CE MET A 6 -6.252 3.075 -4.604 1.00 0.00 C ATOM 0 H MET A 6 -6.958 8.369 -3.689 1.00 0.00 H new ATOM 0 HA MET A 6 -8.799 6.365 -2.852 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.793 6.567 -2.415 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.758 5.107 -2.321 1.00 0.00 H new ATOM 0 HG2 MET A 6 -6.725 6.719 -4.869 1.00 0.00 H new ATOM 0 HG3 MET A 6 -5.385 5.654 -4.493 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.694 2.135 -4.935 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.319 3.246 -5.141 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.050 3.024 -3.534 1.00 0.00 H new ATOM 111 N GLN A 7 -8.119 6.067 -0.259 1.00 0.00 N ATOM 112 CA GLN A 7 -8.226 6.152 1.192 1.00 0.00 C ATOM 113 C GLN A 7 -8.585 4.794 1.788 1.00 0.00 C ATOM 114 O GLN A 7 -8.566 3.776 1.096 1.00 0.00 O ATOM 115 CB GLN A 7 -9.270 7.198 1.603 1.00 0.00 C ATOM 116 CG GLN A 7 -8.689 8.347 2.411 1.00 0.00 C ATOM 117 CD GLN A 7 -9.746 9.098 3.198 1.00 0.00 C ATOM 118 OE1 GLN A 7 -10.571 9.811 2.628 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.727 8.938 4.516 1.00 0.00 N ATOM 0 H GLN A 7 -8.125 5.115 -0.624 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.255 6.459 1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -9.745 7.598 0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.051 6.711 2.187 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.936 7.960 3.098 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.181 9.039 1.739 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.024 8.337 4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.415 9.416 5.098 1.00 0.00 H new ATOM 128 N ALA A 8 -8.912 4.788 3.076 1.00 0.00 N ATOM 129 CA ALA A 8 -9.275 3.557 3.767 1.00 0.00 C ATOM 130 C ALA A 8 -10.674 3.097 3.371 1.00 0.00 C ATOM 131 O ALA A 8 -11.503 3.899 2.940 1.00 0.00 O ATOM 132 CB ALA A 8 -9.189 3.751 5.273 1.00 0.00 C ATOM 0 H ALA A 8 -8.933 5.622 3.662 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.568 2.782 3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.463 2.823 5.776 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.170 4.025 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.872 4.544 5.577 1.00 0.00 H new ATOM 138 N CYS A 9 -10.931 1.801 3.520 1.00 0.00 N ATOM 139 CA CYS A 9 -12.232 1.236 3.177 1.00 0.00 C ATOM 140 C CYS A 9 -13.132 1.140 4.408 1.00 0.00 C ATOM 141 O CYS A 9 -14.068 0.342 4.441 1.00 0.00 O ATOM 142 CB CYS A 9 -12.061 -0.148 2.547 1.00 0.00 C ATOM 143 SG CYS A 9 -11.059 -1.302 3.541 1.00 0.00 S ATOM 0 H CYS A 9 -10.257 1.123 3.875 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.707 1.901 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.046 -0.586 2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.598 -0.034 1.567 1.00 0.00 H new ATOM 148 N TRP A 10 -12.841 1.955 5.418 1.00 0.00 N ATOM 149 CA TRP A 10 -13.620 1.959 6.647 1.00 0.00 C ATOM 150 C TRP A 10 -15.085 2.291 6.374 1.00 0.00 C ATOM 151 O TRP A 10 -15.969 1.908 7.142 1.00 0.00 O ATOM 152 CB TRP A 10 -13.036 2.966 7.640 1.00 0.00 C ATOM 153 CG TRP A 10 -11.634 2.644 8.057 1.00 0.00 C ATOM 154 CD1 TRP A 10 -11.131 1.412 8.358 1.00 0.00 C ATOM 155 CD2 TRP A 10 -10.554 3.571 8.220 1.00 0.00 C ATOM 156 NE1 TRP A 10 -9.803 1.514 8.700 1.00 0.00 N ATOM 157 CE2 TRP A 10 -9.426 2.830 8.622 1.00 0.00 C ATOM 158 CE3 TRP A 10 -10.431 4.955 8.065 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -8.193 3.427 8.870 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -9.206 5.546 8.311 1.00 0.00 C ATOM 161 CH2 TRP A 10 -8.102 4.783 8.710 1.00 0.00 C ATOM 0 H TRP A 10 -12.069 2.622 5.407 1.00 0.00 H new ATOM 0 HA TRP A 10 -13.571 0.958 7.076 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.055 3.960 7.192 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -13.671 3.003 8.525 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.694 0.491 8.332 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.198 0.738 8.968 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.278 5.551 7.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.339 2.841 9.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.099 6.614 8.193 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.159 5.275 8.895 1.00 0.00 H new ATOM 172 N SER A 11 -15.336 3.005 5.282 1.00 0.00 N ATOM 173 CA SER A 11 -16.695 3.390 4.918 1.00 0.00 C ATOM 174 C SER A 11 -17.343 2.333 4.029 1.00 0.00 C ATOM 175 O SER A 11 -18.552 2.107 4.098 1.00 0.00 O ATOM 176 CB SER A 11 -16.691 4.741 4.200 1.00 0.00 C ATOM 177 OG SER A 11 -17.988 5.082 3.744 1.00 0.00 O ATOM 0 H SER A 11 -14.618 3.329 4.634 1.00 0.00 H new ATOM 0 HA SER A 11 -17.278 3.474 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 11 -16.325 5.514 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 11 -16.003 4.705 3.355 1.00 0.00 H new ATOM 0 HG SER A 11 -17.958 5.950 3.290 1.00 0.00 H new ATOM 183 N HIS A 12 -16.534 1.689 3.196 1.00 0.00 N ATOM 184 CA HIS A 12 -17.031 0.656 2.294 1.00 0.00 C ATOM 185 C HIS A 12 -17.121 -0.693 3.002 1.00 0.00 C ATOM 186 O HIS A 12 -17.908 -1.556 2.613 1.00 0.00 O ATOM 187 CB HIS A 12 -16.127 0.546 1.064 1.00 0.00 C ATOM 188 CG HIS A 12 -16.868 0.655 -0.232 1.00 0.00 C ATOM 189 ND1 HIS A 12 -17.625 -0.371 -0.755 1.00 0.00 N ATOM 190 CD2 HIS A 12 -16.970 1.681 -1.111 1.00 0.00 C ATOM 191 CE1 HIS A 12 -18.159 0.016 -1.900 1.00 0.00 C ATOM 192 NE2 HIS A 12 -17.777 1.258 -2.137 1.00 0.00 N ATOM 0 H HIS A 12 -15.531 1.863 3.126 1.00 0.00 H new ATOM 0 HA HIS A 12 -18.033 0.940 1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -15.370 1.329 1.108 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -15.601 -0.408 1.094 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.503 2.651 -1.021 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.798 -0.581 -2.534 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -18.040 1.813 -2.951 1.00 0.00 H new ATOM 201 N SER A 13 -16.312 -0.869 4.043 1.00 0.00 N ATOM 202 CA SER A 13 -16.303 -2.114 4.804 1.00 0.00 C ATOM 203 C SER A 13 -15.800 -3.273 3.948 1.00 0.00 C ATOM 204 O SER A 13 -16.363 -3.570 2.894 1.00 0.00 O ATOM 205 CB SER A 13 -17.705 -2.427 5.334 1.00 0.00 C ATOM 206 OG SER A 13 -18.302 -1.276 5.907 1.00 0.00 O ATOM 0 H SER A 13 -15.654 -0.165 4.379 1.00 0.00 H new ATOM 0 HA SER A 13 -15.624 -1.987 5.648 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.330 -2.799 4.522 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.647 -3.220 6.080 1.00 0.00 H new ATOM 0 HG SER A 13 -19.197 -1.501 6.236 1.00 0.00 H new ATOM 212 N GLY A 14 -14.739 -3.924 4.411 1.00 0.00 N ATOM 213 CA GLY A 14 -14.175 -5.044 3.680 1.00 0.00 C ATOM 214 C GLY A 14 -13.436 -6.009 4.585 1.00 0.00 C ATOM 215 O GLY A 14 -13.636 -6.006 5.799 1.00 0.00 O ATOM 0 H GLY A 14 -14.258 -3.696 5.281 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.973 -5.575 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.492 -4.670 2.917 1.00 0.00 H new ATOM 219 N VAL A 15 -12.578 -6.836 3.996 1.00 0.00 N ATOM 220 CA VAL A 15 -11.808 -7.808 4.762 1.00 0.00 C ATOM 221 C VAL A 15 -10.313 -7.516 4.675 1.00 0.00 C ATOM 222 O VAL A 15 -9.614 -8.050 3.814 1.00 0.00 O ATOM 223 CB VAL A 15 -12.072 -9.246 4.278 1.00 0.00 C ATOM 224 CG1 VAL A 15 -11.382 -10.253 5.185 1.00 0.00 C ATOM 225 CG2 VAL A 15 -13.567 -9.518 4.208 1.00 0.00 C ATOM 0 H VAL A 15 -12.399 -6.852 2.992 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.132 -7.721 5.799 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.657 -9.354 3.276 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.581 -11.263 4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.307 -10.071 5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.762 -10.148 6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.735 -10.539 3.864 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -14.007 -9.391 5.197 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -14.032 -8.819 3.512 1.00 0.00 H new ATOM 235 N CYS A 16 -9.831 -6.660 5.570 1.00 0.00 N ATOM 236 CA CYS A 16 -8.420 -6.290 5.597 1.00 0.00 C ATOM 237 C CYS A 16 -7.532 -7.521 5.753 1.00 0.00 C ATOM 238 O CYS A 16 -7.229 -7.945 6.869 1.00 0.00 O ATOM 239 CB CYS A 16 -8.158 -5.301 6.735 1.00 0.00 C ATOM 240 SG CYS A 16 -6.408 -4.835 6.938 1.00 0.00 S ATOM 0 H CYS A 16 -10.398 -6.209 6.288 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.174 -5.815 4.647 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.744 -4.399 6.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.516 -5.736 7.668 1.00 0.00 H new ATOM 245 N ARG A 17 -7.113 -8.086 4.625 1.00 0.00 N ATOM 246 CA ARG A 17 -6.254 -9.264 4.627 1.00 0.00 C ATOM 247 C ARG A 17 -4.832 -8.892 4.210 1.00 0.00 C ATOM 248 O ARG A 17 -4.436 -7.730 4.306 1.00 0.00 O ATOM 249 CB ARG A 17 -6.823 -10.332 3.689 1.00 0.00 C ATOM 250 CG ARG A 17 -6.770 -11.737 4.265 1.00 0.00 C ATOM 251 CD ARG A 17 -7.151 -12.780 3.227 1.00 0.00 C ATOM 252 NE ARG A 17 -7.416 -14.083 3.832 1.00 0.00 N ATOM 253 CZ ARG A 17 -8.496 -14.355 4.561 1.00 0.00 C ATOM 254 NH1 ARG A 17 -9.413 -13.420 4.777 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.661 -15.566 5.075 1.00 0.00 N ATOM 0 H ARG A 17 -7.356 -7.745 3.695 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.220 -9.668 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.858 -10.083 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.269 -10.312 2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.766 -11.941 4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.445 -11.807 5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.035 -12.446 2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.347 -12.876 2.497 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.734 -14.827 3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.292 -12.487 4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.238 -13.635 5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.960 -16.289 4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.489 -15.774 5.634 1.00 0.00 H new ATOM 269 N ASP A 18 -4.065 -9.877 3.747 1.00 0.00 N ATOM 270 CA ASP A 18 -2.692 -9.633 3.320 1.00 0.00 C ATOM 271 C ASP A 18 -2.628 -9.350 1.823 1.00 0.00 C ATOM 272 O ASP A 18 -3.410 -9.895 1.044 1.00 0.00 O ATOM 273 CB ASP A 18 -1.808 -10.834 3.663 1.00 0.00 C ATOM 274 CG ASP A 18 -2.404 -12.145 3.192 1.00 0.00 C ATOM 275 OD1 ASP A 18 -2.968 -12.174 2.079 1.00 0.00 O ATOM 276 OD2 ASP A 18 -2.307 -13.144 3.937 1.00 0.00 O ATOM 0 H ASP A 18 -4.370 -10.846 3.659 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.324 -8.756 3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.826 -10.700 3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.657 -10.874 4.742 1.00 0.00 H new ATOM 281 N LYS A 19 -1.689 -8.494 1.426 1.00 0.00 N ATOM 282 CA LYS A 19 -1.517 -8.136 0.020 1.00 0.00 C ATOM 283 C LYS A 19 -1.411 -9.382 -0.853 1.00 0.00 C ATOM 284 O LYS A 19 -1.753 -9.358 -2.035 1.00 0.00 O ATOM 285 CB LYS A 19 -0.271 -7.272 -0.157 1.00 0.00 C ATOM 286 CG LYS A 19 -0.545 -5.791 0.025 1.00 0.00 C ATOM 287 CD LYS A 19 -0.270 -5.007 -1.249 1.00 0.00 C ATOM 288 CE LYS A 19 -1.209 -5.419 -2.372 1.00 0.00 C ATOM 289 NZ LYS A 19 -1.746 -4.242 -3.108 1.00 0.00 N ATOM 0 H LYS A 19 -1.035 -8.035 2.059 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.394 -7.569 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.487 -7.586 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.142 -7.440 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.583 -5.647 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.076 -5.403 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.382 -3.941 -1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.762 -5.167 -1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.679 -6.071 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.036 -5.997 -1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.381 -4.566 -3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.273 -3.633 -2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.959 -3.704 -3.523 1.00 0.00 H new ATOM 303 N SER A 20 -0.942 -10.471 -0.256 1.00 0.00 N ATOM 304 CA SER A 20 -0.795 -11.733 -0.967 1.00 0.00 C ATOM 305 C SER A 20 -1.987 -12.642 -0.691 1.00 0.00 C ATOM 306 O SER A 20 -1.853 -13.862 -0.645 1.00 0.00 O ATOM 307 CB SER A 20 0.502 -12.431 -0.551 1.00 0.00 C ATOM 308 OG SER A 20 0.703 -13.621 -1.294 1.00 0.00 O ATOM 0 H SER A 20 -0.656 -10.504 0.723 1.00 0.00 H new ATOM 0 HA SER A 20 -0.755 -11.522 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.346 -11.757 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.468 -12.665 0.513 1.00 0.00 H new ATOM 0 HG SER A 20 -0.124 -14.146 -1.300 1.00 0.00 H new ATOM 314 N GLU A 21 -3.150 -12.031 -0.503 1.00 0.00 N ATOM 315 CA GLU A 21 -4.378 -12.763 -0.227 1.00 0.00 C ATOM 316 C GLU A 21 -4.735 -13.696 -1.381 1.00 0.00 C ATOM 317 O GLU A 21 -4.996 -13.250 -2.498 1.00 0.00 O ATOM 318 CB GLU A 21 -5.522 -11.777 0.030 1.00 0.00 C ATOM 319 CG GLU A 21 -6.897 -12.423 0.081 1.00 0.00 C ATOM 320 CD GLU A 21 -7.604 -12.386 -1.259 1.00 0.00 C ATOM 321 OE1 GLU A 21 -8.068 -11.296 -1.656 1.00 0.00 O ATOM 322 OE2 GLU A 21 -7.696 -13.447 -1.912 1.00 0.00 O ATOM 0 H GLU A 21 -3.268 -11.018 -0.537 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.221 -13.374 0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.339 -11.262 0.973 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.517 -11.019 -0.753 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.797 -13.458 0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.508 -11.912 0.825 1.00 0.00 H new ATOM 329 N ARG A 22 -4.747 -14.992 -1.095 1.00 0.00 N ATOM 330 CA ARG A 22 -5.077 -16.000 -2.103 1.00 0.00 C ATOM 331 C ARG A 22 -6.310 -16.808 -1.699 1.00 0.00 C ATOM 332 O ARG A 22 -6.559 -17.884 -2.243 1.00 0.00 O ATOM 333 CB ARG A 22 -3.898 -16.951 -2.328 1.00 0.00 C ATOM 334 CG ARG A 22 -2.543 -16.338 -2.017 1.00 0.00 C ATOM 335 CD ARG A 22 -2.042 -16.761 -0.645 1.00 0.00 C ATOM 336 NE ARG A 22 -0.715 -17.364 -0.720 1.00 0.00 N ATOM 337 CZ ARG A 22 0.103 -17.490 0.322 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.265 -17.057 1.521 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.294 -18.051 0.164 1.00 0.00 N ATOM 0 H ARG A 22 -4.532 -15.373 -0.174 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.294 -15.470 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.036 -17.837 -1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.905 -17.284 -3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.823 -16.640 -2.777 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.616 -15.251 -2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.012 -15.894 0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.741 -17.472 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.396 -17.709 -1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.180 -16.624 1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.367 -17.157 2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.582 -18.385 -0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.922 -18.148 0.962 1.00 0.00 H new ATOM 353 N ASN A 23 -7.074 -16.293 -0.741 1.00 0.00 N ATOM 354 CA ASN A 23 -8.272 -16.983 -0.268 1.00 0.00 C ATOM 355 C ASN A 23 -9.506 -16.085 -0.348 1.00 0.00 C ATOM 356 O ASN A 23 -10.630 -16.572 -0.464 1.00 0.00 O ATOM 357 CB ASN A 23 -8.071 -17.463 1.170 1.00 0.00 C ATOM 358 CG ASN A 23 -8.630 -18.853 1.398 1.00 0.00 C ATOM 359 OD1 ASN A 23 -9.570 -19.037 2.173 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.052 -19.842 0.725 1.00 0.00 N ATOM 0 H ASN A 23 -6.887 -15.404 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.438 -17.842 -0.918 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.007 -17.459 1.406 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.552 -16.764 1.854 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.384 -20.799 0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.276 -19.644 0.093 1.00 0.00 H new ATOM 367 N CYS A 24 -9.292 -14.776 -0.279 1.00 0.00 N ATOM 368 CA CYS A 24 -10.388 -13.817 -0.338 1.00 0.00 C ATOM 369 C CYS A 24 -10.679 -13.409 -1.779 1.00 0.00 C ATOM 370 O CYS A 24 -10.071 -13.929 -2.716 1.00 0.00 O ATOM 371 CB CYS A 24 -10.042 -12.586 0.499 1.00 0.00 C ATOM 372 SG CYS A 24 -11.409 -11.982 1.541 1.00 0.00 S ATOM 0 H CYS A 24 -8.368 -14.354 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 24 -11.283 -14.289 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.191 -12.822 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.727 -11.784 -0.168 1.00 0.00 H new ATOM 377 N LYS A 25 -11.613 -12.480 -1.951 1.00 0.00 N ATOM 378 CA LYS A 25 -11.985 -12.006 -3.279 1.00 0.00 C ATOM 379 C LYS A 25 -11.120 -10.820 -3.697 1.00 0.00 C ATOM 380 O LYS A 25 -10.491 -10.174 -2.858 1.00 0.00 O ATOM 381 CB LYS A 25 -13.462 -11.608 -3.304 1.00 0.00 C ATOM 382 CG LYS A 25 -14.400 -12.770 -3.596 1.00 0.00 C ATOM 383 CD LYS A 25 -15.491 -12.887 -2.544 1.00 0.00 C ATOM 384 CE LYS A 25 -15.004 -13.639 -1.316 1.00 0.00 C ATOM 385 NZ LYS A 25 -16.045 -14.559 -0.779 1.00 0.00 N ATOM 0 H LYS A 25 -12.126 -12.040 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.821 -12.819 -3.987 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.728 -11.170 -2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.609 -10.835 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.854 -12.634 -4.578 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.830 -13.698 -3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.825 -11.891 -2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.353 -13.401 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.111 -14.210 -1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.717 -12.926 -0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.674 -15.053 0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.888 -14.011 -0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -16.301 -15.256 -1.507 1.00 0.00 H new ATOM 399 N PRO A 26 -11.077 -10.515 -5.005 1.00 0.00 N ATOM 400 CA PRO A 26 -10.283 -9.399 -5.528 1.00 0.00 C ATOM 401 C PRO A 26 -10.780 -8.052 -5.020 1.00 0.00 C ATOM 402 O PRO A 26 -11.898 -7.635 -5.323 1.00 0.00 O ATOM 403 CB PRO A 26 -10.467 -9.501 -7.046 1.00 0.00 C ATOM 404 CG PRO A 26 -11.727 -10.275 -7.230 1.00 0.00 C ATOM 405 CD PRO A 26 -11.796 -11.231 -6.073 1.00 0.00 C ATOM 0 HA PRO A 26 -9.242 -9.459 -5.212 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -10.540 -8.514 -7.502 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.622 -10.006 -7.513 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.593 -9.614 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.721 -10.811 -8.179 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -12.826 -11.448 -5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -11.323 -12.184 -6.309 1.00 0.00 H new ATOM 413 N MET A 27 -9.943 -7.376 -4.243 1.00 0.00 N ATOM 414 CA MET A 27 -10.294 -6.075 -3.687 1.00 0.00 C ATOM 415 C MET A 27 -10.613 -5.074 -4.793 1.00 0.00 C ATOM 416 O MET A 27 -10.159 -5.221 -5.928 1.00 0.00 O ATOM 417 CB MET A 27 -9.154 -5.543 -2.818 1.00 0.00 C ATOM 418 CG MET A 27 -7.806 -5.533 -3.522 1.00 0.00 C ATOM 419 SD MET A 27 -7.355 -3.899 -4.137 1.00 0.00 S ATOM 420 CE MET A 27 -5.621 -3.837 -3.695 1.00 0.00 C ATOM 0 H MET A 27 -9.014 -7.708 -3.983 1.00 0.00 H new ATOM 0 HA MET A 27 -11.184 -6.203 -3.071 1.00 0.00 H new ATOM 0 HB2 MET A 27 -9.395 -4.529 -2.498 1.00 0.00 H new ATOM 0 HB3 MET A 27 -9.080 -6.153 -1.917 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.038 -5.882 -2.832 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.830 -6.236 -4.354 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.199 -2.883 -4.011 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.517 -3.940 -2.615 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.090 -4.650 -4.190 1.00 0.00 H new ATOM 430 N ALA A 28 -11.391 -4.055 -4.449 1.00 0.00 N ATOM 431 CA ALA A 28 -11.769 -3.021 -5.403 1.00 0.00 C ATOM 432 C ALA A 28 -11.461 -1.639 -4.842 1.00 0.00 C ATOM 433 O ALA A 28 -12.162 -1.151 -3.957 1.00 0.00 O ATOM 434 CB ALA A 28 -13.245 -3.137 -5.754 1.00 0.00 C ATOM 0 H ALA A 28 -11.773 -3.923 -3.513 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.185 -3.160 -6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.512 -2.357 -6.468 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.438 -4.115 -6.195 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.844 -3.022 -4.851 1.00 0.00 H new ATOM 440 N TRP A 29 -10.400 -1.021 -5.356 1.00 0.00 N ATOM 441 CA TRP A 29 -9.979 0.302 -4.909 1.00 0.00 C ATOM 442 C TRP A 29 -9.919 0.381 -3.382 1.00 0.00 C ATOM 443 O TRP A 29 -10.185 -0.601 -2.689 1.00 0.00 O ATOM 444 CB TRP A 29 -10.900 1.382 -5.501 1.00 0.00 C ATOM 445 CG TRP A 29 -11.998 1.855 -4.589 1.00 0.00 C ATOM 446 CD1 TRP A 29 -13.210 1.261 -4.385 1.00 0.00 C ATOM 447 CD2 TRP A 29 -11.990 3.036 -3.777 1.00 0.00 C ATOM 448 NE1 TRP A 29 -13.951 1.991 -3.488 1.00 0.00 N ATOM 449 CE2 TRP A 29 -13.225 3.086 -3.101 1.00 0.00 C ATOM 450 CE3 TRP A 29 -11.057 4.053 -3.551 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -13.549 4.112 -2.218 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -11.382 5.072 -2.674 1.00 0.00 C ATOM 453 CH2 TRP A 29 -12.618 5.094 -2.017 1.00 0.00 C ATOM 0 H TRP A 29 -9.813 -1.420 -6.088 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.968 0.484 -5.274 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -10.291 2.240 -5.786 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -11.350 0.993 -6.414 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -13.539 0.349 -4.860 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -14.889 1.756 -3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -10.100 4.043 -4.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -14.502 4.132 -1.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.670 5.864 -2.493 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.841 5.903 -1.337 1.00 0.00 H new ATOM 464 N THR A 30 -9.551 1.546 -2.863 1.00 0.00 N ATOM 465 CA THR A 30 -9.443 1.737 -1.419 1.00 0.00 C ATOM 466 C THR A 30 -8.424 0.770 -0.824 1.00 0.00 C ATOM 467 O THR A 30 -7.990 -0.172 -1.488 1.00 0.00 O ATOM 468 CB THR A 30 -10.806 1.542 -0.743 1.00 0.00 C ATOM 469 OG1 THR A 30 -11.811 1.254 -1.697 1.00 0.00 O ATOM 470 CG2 THR A 30 -11.257 2.751 0.046 1.00 0.00 C ATOM 0 H THR A 30 -9.323 2.371 -3.417 1.00 0.00 H new ATOM 0 HA THR A 30 -9.106 2.758 -1.238 1.00 0.00 H new ATOM 0 HB THR A 30 -10.668 0.706 -0.057 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.148 2.091 -2.080 1.00 0.00 H new ATOM 0 HG21 THR A 30 -12.227 2.548 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.529 2.967 0.828 1.00 0.00 H new ATOM 0 HG23 THR A 30 -11.340 3.610 -0.620 1.00 0.00 H new ATOM 478 N TYR A 31 -8.046 1.005 0.427 1.00 0.00 N ATOM 479 CA TYR A 31 -7.078 0.151 1.104 1.00 0.00 C ATOM 480 C TYR A 31 -7.418 -0.001 2.583 1.00 0.00 C ATOM 481 O TYR A 31 -8.385 0.585 3.071 1.00 0.00 O ATOM 482 CB TYR A 31 -5.668 0.724 0.950 1.00 0.00 C ATOM 483 CG TYR A 31 -5.556 2.176 1.358 1.00 0.00 C ATOM 484 CD1 TYR A 31 -5.709 2.559 2.685 1.00 0.00 C ATOM 485 CD2 TYR A 31 -5.294 3.163 0.416 1.00 0.00 C ATOM 486 CE1 TYR A 31 -5.605 3.885 3.061 1.00 0.00 C ATOM 487 CE2 TYR A 31 -5.189 4.491 0.784 1.00 0.00 C ATOM 488 CZ TYR A 31 -5.346 4.847 2.107 1.00 0.00 C ATOM 489 OH TYR A 31 -5.242 6.168 2.478 1.00 0.00 O ATOM 0 H TYR A 31 -8.395 1.779 0.992 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.118 -0.835 0.641 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.977 0.132 1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.355 0.622 -0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.912 1.809 3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.170 2.888 -0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.726 4.166 4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.985 5.246 0.039 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.779 6.670 1.775 1.00 0.00 H new ATOM 499 N CYS A 32 -6.616 -0.791 3.290 1.00 0.00 N ATOM 500 CA CYS A 32 -6.828 -1.024 4.714 1.00 0.00 C ATOM 501 C CYS A 32 -6.078 0.009 5.550 1.00 0.00 C ATOM 502 O CYS A 32 -6.687 0.828 6.237 1.00 0.00 O ATOM 503 CB CYS A 32 -6.367 -2.435 5.086 1.00 0.00 C ATOM 504 SG CYS A 32 -6.444 -2.807 6.868 1.00 0.00 S ATOM 0 H CYS A 32 -5.812 -1.281 2.899 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.893 -0.927 4.925 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.981 -3.158 4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.341 -2.571 4.743 1.00 0.00 H new ATOM 509 N GLU A 33 -4.751 -0.037 5.485 1.00 0.00 N ATOM 510 CA GLU A 33 -3.915 0.893 6.235 1.00 0.00 C ATOM 511 C GLU A 33 -2.446 0.714 5.868 1.00 0.00 C ATOM 512 O GLU A 33 -1.778 1.662 5.456 1.00 0.00 O ATOM 513 CB GLU A 33 -4.110 0.686 7.739 1.00 0.00 C ATOM 514 CG GLU A 33 -4.248 1.984 8.519 1.00 0.00 C ATOM 515 CD GLU A 33 -4.394 1.754 10.011 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.649 0.914 10.558 1.00 0.00 O ATOM 517 OE2 GLU A 33 -5.254 2.413 10.631 1.00 0.00 O ATOM 0 H GLU A 33 -4.232 -0.709 4.920 1.00 0.00 H new ATOM 0 HA GLU A 33 -4.215 1.908 5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.000 0.078 7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.263 0.123 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.374 2.609 8.335 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.115 2.533 8.153 1.00 0.00 H new ATOM 524 N ASN A 34 -1.951 -0.511 6.017 1.00 0.00 N ATOM 525 CA ASN A 34 -0.564 -0.819 5.697 1.00 0.00 C ATOM 526 C ASN A 34 -0.435 -1.283 4.250 1.00 0.00 C ATOM 527 O ASN A 34 -1.362 -1.871 3.693 1.00 0.00 O ATOM 528 CB ASN A 34 -0.026 -1.895 6.641 1.00 0.00 C ATOM 529 CG ASN A 34 1.470 -2.098 6.496 1.00 0.00 C ATOM 530 OD1 ASN A 34 1.922 -2.946 5.727 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.247 -1.317 7.237 1.00 0.00 N ATOM 0 H ASN A 34 -2.491 -1.306 6.358 1.00 0.00 H new ATOM 0 HA ASN A 34 0.025 0.090 5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.254 -1.618 7.670 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.538 -2.837 6.443 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.262 -1.407 7.182 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.829 -0.627 7.861 1.00 0.00 H new ATOM 538 N ARG A 35 0.716 -1.011 3.645 1.00 0.00 N ATOM 539 CA ARG A 35 0.965 -1.394 2.266 1.00 0.00 C ATOM 540 C ARG A 35 1.078 -2.909 2.111 1.00 0.00 C ATOM 541 O ARG A 35 1.109 -3.427 0.995 1.00 0.00 O ATOM 542 CB ARG A 35 2.242 -0.721 1.776 1.00 0.00 C ATOM 543 CG ARG A 35 2.100 0.779 1.588 1.00 0.00 C ATOM 544 CD ARG A 35 1.359 1.114 0.304 1.00 0.00 C ATOM 545 NE ARG A 35 -0.086 0.954 0.449 1.00 0.00 N ATOM 546 CZ ARG A 35 -0.930 0.879 -0.577 1.00 0.00 C ATOM 547 NH1 ARG A 35 -0.480 0.951 -1.824 1.00 0.00 N ATOM 548 NH2 ARG A 35 -2.230 0.734 -0.357 1.00 0.00 N ATOM 0 H ARG A 35 1.493 -0.524 4.093 1.00 0.00 H new ATOM 0 HA ARG A 35 0.118 -1.066 1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.043 -0.916 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.541 -1.171 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.566 1.204 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.088 1.239 1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.583 2.140 0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.716 0.470 -0.500 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.470 0.896 1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.518 1.064 -2.000 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.133 0.893 -2.606 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.583 0.680 0.599 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.877 0.677 -1.143 1.00 0.00 H new ATOM 562 N ASN A 36 1.135 -3.609 3.233 1.00 0.00 N ATOM 563 CA ASN A 36 1.240 -5.063 3.226 1.00 0.00 C ATOM 564 C ASN A 36 -0.139 -5.717 3.273 1.00 0.00 C ATOM 565 O ASN A 36 -0.289 -6.891 2.936 1.00 0.00 O ATOM 566 CB ASN A 36 2.083 -5.539 4.411 1.00 0.00 C ATOM 567 CG ASN A 36 2.437 -7.011 4.313 1.00 0.00 C ATOM 568 OD1 ASN A 36 1.639 -7.878 4.665 1.00 0.00 O ATOM 569 ND2 ASN A 36 3.643 -7.299 3.834 1.00 0.00 N ATOM 0 H ASN A 36 1.110 -3.194 4.164 1.00 0.00 H new ATOM 0 HA ASN A 36 1.727 -5.359 2.297 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.999 -4.950 4.462 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.537 -5.360 5.337 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.938 -8.271 3.747 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.273 -6.548 3.554 1.00 0.00 H new ATOM 576 N GLN A 37 -1.145 -4.954 3.696 1.00 0.00 N ATOM 577 CA GLN A 37 -2.506 -5.469 3.786 1.00 0.00 C ATOM 578 C GLN A 37 -3.379 -4.907 2.667 1.00 0.00 C ATOM 579 O GLN A 37 -3.149 -3.799 2.183 1.00 0.00 O ATOM 580 CB GLN A 37 -3.116 -5.121 5.146 1.00 0.00 C ATOM 581 CG GLN A 37 -2.867 -6.175 6.212 1.00 0.00 C ATOM 582 CD GLN A 37 -1.679 -5.842 7.094 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.644 -4.793 7.737 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.699 -6.737 7.129 1.00 0.00 N ATOM 0 H GLN A 37 -1.042 -3.980 3.981 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.464 -6.553 3.679 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.707 -4.169 5.485 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.191 -4.982 5.028 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.758 -6.277 6.832 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.700 -7.139 5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.770 -7.593 6.579 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.125 -6.568 7.706 1.00 0.00 H new ATOM 593 N LYS A 38 -4.382 -5.680 2.262 1.00 0.00 N ATOM 594 CA LYS A 38 -5.293 -5.263 1.202 1.00 0.00 C ATOM 595 C LYS A 38 -6.745 -5.477 1.617 1.00 0.00 C ATOM 596 O LYS A 38 -7.089 -6.506 2.198 1.00 0.00 O ATOM 597 CB LYS A 38 -4.998 -6.035 -0.085 1.00 0.00 C ATOM 598 CG LYS A 38 -5.238 -7.533 0.036 1.00 0.00 C ATOM 599 CD LYS A 38 -6.193 -8.036 -1.034 1.00 0.00 C ATOM 600 CE LYS A 38 -5.480 -8.249 -2.360 1.00 0.00 C ATOM 601 NZ LYS A 38 -6.417 -8.697 -3.428 1.00 0.00 N ATOM 0 H LYS A 38 -4.584 -6.600 2.653 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.139 -4.199 1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.621 -5.639 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.961 -5.863 -0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.288 -8.062 -0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.644 -7.758 1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.646 -8.973 -0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.003 -7.319 -1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.997 -7.321 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.692 -8.991 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.035 -9.546 -3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.342 -8.918 -3.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.529 -7.940 -4.132 1.00 0.00 H new ATOM 615 N CYS A 39 -7.593 -4.499 1.316 1.00 0.00 N ATOM 616 CA CYS A 39 -9.008 -4.582 1.660 1.00 0.00 C ATOM 617 C CYS A 39 -9.751 -5.511 0.705 1.00 0.00 C ATOM 618 O CYS A 39 -10.229 -5.083 -0.346 1.00 0.00 O ATOM 619 CB CYS A 39 -9.642 -3.188 1.630 1.00 0.00 C ATOM 620 SG CYS A 39 -11.213 -3.064 2.545 1.00 0.00 S ATOM 0 H CYS A 39 -7.325 -3.640 0.835 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.087 -4.991 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.935 -2.470 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.815 -2.902 0.593 1.00 0.00 H new ATOM 625 N CYS A 40 -9.848 -6.785 1.078 1.00 0.00 N ATOM 626 CA CYS A 40 -10.538 -7.773 0.253 1.00 0.00 C ATOM 627 C CYS A 40 -11.990 -7.362 0.026 1.00 0.00 C ATOM 628 O CYS A 40 -12.561 -6.604 0.813 1.00 0.00 O ATOM 629 CB CYS A 40 -10.457 -9.161 0.913 1.00 0.00 C ATOM 630 SG CYS A 40 -11.930 -10.218 0.683 1.00 0.00 S ATOM 0 H CYS A 40 -9.458 -7.157 1.944 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.047 -7.824 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.588 -9.685 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.288 -9.028 1.982 1.00 0.00 H new ATOM 635 N GLU A 41 -12.581 -7.869 -1.052 1.00 0.00 N ATOM 636 CA GLU A 41 -13.967 -7.557 -1.384 1.00 0.00 C ATOM 637 C GLU A 41 -14.905 -7.953 -0.247 1.00 0.00 C ATOM 638 O GLU A 41 -14.915 -9.105 0.187 1.00 0.00 O ATOM 639 CB GLU A 41 -14.378 -8.273 -2.672 1.00 0.00 C ATOM 640 CG GLU A 41 -15.482 -7.561 -3.437 1.00 0.00 C ATOM 641 CD GLU A 41 -15.782 -8.215 -4.772 1.00 0.00 C ATOM 642 OE1 GLU A 41 -16.576 -9.179 -4.795 1.00 0.00 O ATOM 643 OE2 GLU A 41 -15.222 -7.765 -5.793 1.00 0.00 O ATOM 0 H GLU A 41 -12.121 -8.498 -1.711 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.043 -6.480 -1.533 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.505 -8.372 -3.318 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.709 -9.282 -2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.388 -7.548 -2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.193 -6.523 -3.602 1.00 0.00 H new ATOM 650 N TYR A 42 -15.682 -6.982 0.235 1.00 0.00 N ATOM 651 CA TYR A 42 -16.623 -7.195 1.322 1.00 0.00 C ATOM 652 C TYR A 42 -17.267 -8.579 1.262 1.00 0.00 C ATOM 653 O TYR A 42 -17.604 -9.121 2.336 1.00 0.00 O ATOM 654 CB TYR A 42 -17.705 -6.117 1.290 1.00 0.00 C ATOM 655 CG TYR A 42 -18.265 -5.858 -0.091 1.00 0.00 C ATOM 656 CD1 TYR A 42 -17.679 -4.923 -0.935 1.00 0.00 C ATOM 657 CD2 TYR A 42 -19.379 -6.550 -0.551 1.00 0.00 C ATOM 658 CE1 TYR A 42 -18.186 -4.685 -2.198 1.00 0.00 C ATOM 659 CE2 TYR A 42 -19.892 -6.317 -1.813 1.00 0.00 C ATOM 660 CZ TYR A 42 -19.292 -5.385 -2.632 1.00 0.00 C ATOM 661 OH TYR A 42 -19.801 -5.150 -3.888 1.00 0.00 O ATOM 662 OXT TYR A 42 -17.430 -9.108 0.143 1.00 0.00 O ATOM 0 H TYR A 42 -15.672 -6.026 -0.122 1.00 0.00 H new ATOM 0 HA TYR A 42 -16.065 -7.133 2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -18.519 -6.412 1.953 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -17.292 -5.189 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.813 -4.373 -0.598 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -19.851 -7.282 0.088 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -17.719 -3.955 -2.842 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -20.759 -6.863 -2.156 1.00 0.00 H new ATOM 0 HH TYR A 42 -20.579 -5.726 -4.039 1.00 0.00 H new TER 672 TYR A 42