USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 148:sc= -0.0366 (180deg=-0.202) USER MOD Single : A 2 MED CE :methyl -114:sc= -0.27 (180deg=-2.8!) USER MOD Single : A 6 MET CE :methyl 177:sc= -1.44 (180deg=-1.48) USER MOD Single : A 7 GLN : amide:sc= -0.927 K(o=-0.93,f=-4.9!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.122 USER MOD Single : A 12 HIS : no HE2:sc= -0.28 X(o=-0.28,f=-0.37) USER MOD Single : A 13 SER OG : rot -63:sc= 1.12 USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -0.601 (180deg=-1.44) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -159:sc= 0 (180deg=-0.129) USER MOD Single : A 30 THR OG1 : rot -126:sc= 0.424 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.065) USER MOD Single : A 37 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.1) 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 1.946 18.703 -5.565 1.00 0.00 N ATOM 2 CA ILE A 1 2.435 18.195 -4.257 1.00 0.00 C ATOM 3 C ILE A 1 1.748 16.884 -3.886 1.00 0.00 C ATOM 4 O ILE A 1 0.532 16.748 -4.028 1.00 0.00 O ATOM 5 CB ILE A 1 2.199 19.226 -3.134 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.822 18.742 -1.822 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.711 19.491 -2.957 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.161 19.378 -1.517 1.00 0.00 C ATOM 0 H1 ILE A 1 1.964 19.743 -5.562 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.559 18.348 -6.326 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.972 18.374 -5.723 1.00 0.00 H new ATOM 0 HA ILE A 1 3.506 18.022 -4.361 1.00 0.00 H new ATOM 0 HB ILE A 1 2.681 20.161 -3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.134 18.953 -1.003 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.944 17.660 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.564 20.221 -2.161 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.298 19.881 -3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.204 18.562 -2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.542 18.988 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.865 19.146 -2.316 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.042 20.459 -1.441 1.00 0.00 H new HETATM 22 N MED A 2 2.533 15.924 -3.410 1.00 0.00 N HETATM 23 CA MED A 2 1.999 14.624 -3.017 1.00 0.00 C HETATM 24 C MED A 2 3.083 13.552 -3.070 1.00 0.00 C HETATM 25 O MED A 2 4.254 13.850 -3.306 1.00 0.00 O HETATM 26 CB MED A 2 1.405 14.699 -1.609 1.00 0.00 C HETATM 27 CG MED A 2 -0.103 14.887 -1.595 1.00 0.00 C HETATM 28 SD MED A 2 -0.672 15.833 -0.169 1.00 0.00 S HETATM 29 CE MED A 2 -1.542 17.175 -0.977 1.00 0.00 C HETATM 0 HG3 MED A 2 -0.410 15.395 -2.509 1.00 0.00 H new HETATM 0 HG2 MED A 2 -0.587 13.910 -1.595 1.00 0.00 H new HETATM 0 HE3 MED A 2 -1.022 18.113 -0.786 1.00 0.00 H new HETATM 0 HE2 MED A 2 -1.577 16.992 -2.051 1.00 0.00 H new HETATM 0 HE1 MED A 2 -2.558 17.237 -0.587 1.00 0.00 H new HETATM 0 HB3 MED A 2 1.654 13.785 -1.069 1.00 0.00 H new HETATM 0 HB2 MED A 2 1.871 15.524 -1.070 1.00 0.00 H new HETATM 0 HA MED A 2 1.212 14.353 -3.721 1.00 0.00 H new HETATM 0 H MED A 2 3.515 16.014 -3.671 1.00 0.00 H new ATOM 39 N PHE A 3 2.685 12.304 -2.848 1.00 0.00 N ATOM 40 CA PHE A 3 3.623 11.186 -2.870 1.00 0.00 C ATOM 41 C PHE A 3 3.160 10.102 -3.839 1.00 0.00 C ATOM 42 O PHE A 3 3.956 9.561 -4.607 1.00 0.00 O ATOM 43 CB PHE A 3 3.781 10.600 -1.465 1.00 0.00 C ATOM 44 CG PHE A 3 5.207 10.301 -1.097 1.00 0.00 C ATOM 45 CD1 PHE A 3 6.175 11.289 -1.170 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.577 9.034 -0.679 1.00 0.00 C ATOM 47 CE1 PHE A 3 7.488 11.019 -0.831 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.889 8.756 -0.340 1.00 0.00 C ATOM 49 CZ PHE A 3 7.844 9.751 -0.416 1.00 0.00 C ATOM 0 H PHE A 3 1.720 12.041 -2.651 1.00 0.00 H new ATOM 0 HA PHE A 3 4.588 11.561 -3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.366 11.300 -0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.196 9.683 -1.395 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.901 12.282 -1.495 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.833 8.254 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.234 11.798 -0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.166 7.763 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.869 9.537 -0.151 1.00 0.00 H new ATOM 59 N PHE A 4 1.868 9.791 -3.798 1.00 0.00 N ATOM 60 CA PHE A 4 1.300 8.773 -4.673 1.00 0.00 C ATOM 61 C PHE A 4 -0.121 9.146 -5.087 1.00 0.00 C ATOM 62 O PHE A 4 -0.966 9.445 -4.243 1.00 0.00 O ATOM 63 CB PHE A 4 1.302 7.411 -3.973 1.00 0.00 C ATOM 64 CG PHE A 4 2.342 6.465 -4.504 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.676 6.620 -4.163 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.985 5.423 -5.345 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.635 5.752 -4.650 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.939 4.552 -5.835 1.00 0.00 C ATOM 69 CZ PHE A 4 4.266 4.717 -5.488 1.00 0.00 C ATOM 0 H PHE A 4 1.196 10.229 -3.168 1.00 0.00 H new ATOM 0 HA PHE A 4 1.916 8.712 -5.570 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.469 7.560 -2.906 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.318 6.954 -4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.970 7.428 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.949 5.290 -5.621 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.671 5.882 -4.376 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.648 3.743 -6.489 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.014 4.038 -5.871 1.00 0.00 H new ATOM 79 N GLU A 5 -0.375 9.126 -6.391 1.00 0.00 N ATOM 80 CA GLU A 5 -1.694 9.463 -6.917 1.00 0.00 C ATOM 81 C GLU A 5 -2.602 8.236 -6.938 1.00 0.00 C ATOM 82 O GLU A 5 -3.144 7.868 -7.981 1.00 0.00 O ATOM 83 CB GLU A 5 -1.569 10.047 -8.327 1.00 0.00 C ATOM 84 CG GLU A 5 -1.021 9.062 -9.348 1.00 0.00 C ATOM 85 CD GLU A 5 -2.019 8.740 -10.442 1.00 0.00 C ATOM 86 OE1 GLU A 5 -2.372 9.659 -11.212 1.00 0.00 O ATOM 87 OE2 GLU A 5 -2.447 7.570 -10.531 1.00 0.00 O ATOM 0 H GLU A 5 0.313 8.881 -7.103 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.141 10.210 -6.261 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.549 10.391 -8.657 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.919 10.921 -8.293 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.117 9.474 -9.796 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.734 8.141 -8.841 1.00 0.00 H new ATOM 94 N MET A 6 -2.765 7.609 -5.778 1.00 0.00 N ATOM 95 CA MET A 6 -3.609 6.425 -5.660 1.00 0.00 C ATOM 96 C MET A 6 -4.550 6.550 -4.466 1.00 0.00 C ATOM 97 O MET A 6 -4.587 7.584 -3.798 1.00 0.00 O ATOM 98 CB MET A 6 -2.746 5.170 -5.520 1.00 0.00 C ATOM 99 CG MET A 6 -1.872 4.895 -6.733 1.00 0.00 C ATOM 100 SD MET A 6 -1.587 3.135 -7.000 1.00 0.00 S ATOM 101 CE MET A 6 0.105 2.975 -6.436 1.00 0.00 C ATOM 0 H MET A 6 -2.324 7.901 -4.906 1.00 0.00 H new ATOM 0 HA MET A 6 -4.209 6.342 -6.566 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.111 5.272 -4.640 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.394 4.311 -5.347 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.343 5.321 -7.619 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.914 5.399 -6.607 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.409 1.930 -6.489 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.758 3.575 -7.070 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.179 3.323 -5.406 1.00 0.00 H new ATOM 111 N GLN A 7 -5.308 5.490 -4.201 1.00 0.00 N ATOM 112 CA GLN A 7 -6.247 5.484 -3.085 1.00 0.00 C ATOM 113 C GLN A 7 -5.838 4.457 -2.035 1.00 0.00 C ATOM 114 O GLN A 7 -4.894 3.693 -2.235 1.00 0.00 O ATOM 115 CB GLN A 7 -7.662 5.184 -3.587 1.00 0.00 C ATOM 116 CG GLN A 7 -8.423 6.420 -4.036 1.00 0.00 C ATOM 117 CD GLN A 7 -8.857 7.293 -2.875 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.093 7.526 -1.940 1.00 0.00 O ATOM 119 NE2 GLN A 7 -10.091 7.781 -2.931 1.00 0.00 N ATOM 0 H GLN A 7 -5.290 4.626 -4.743 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.233 6.471 -2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.602 4.482 -4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.223 4.690 -2.793 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.795 7.004 -4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.302 6.114 -4.604 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.691 7.562 -3.726 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.439 8.375 -2.179 1.00 0.00 H new ATOM 128 N ALA A 8 -6.554 4.444 -0.916 1.00 0.00 N ATOM 129 CA ALA A 8 -6.265 3.511 0.164 1.00 0.00 C ATOM 130 C ALA A 8 -7.037 2.209 -0.018 1.00 0.00 C ATOM 131 O ALA A 8 -8.208 2.218 -0.397 1.00 0.00 O ATOM 132 CB ALA A 8 -6.594 4.140 1.510 1.00 0.00 C ATOM 0 H ALA A 8 -7.339 5.070 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.200 3.280 0.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.373 3.430 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.994 5.039 1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.652 4.402 1.541 1.00 0.00 H new ATOM 138 N CYS A 9 -6.373 1.089 0.252 1.00 0.00 N ATOM 139 CA CYS A 9 -6.998 -0.222 0.119 1.00 0.00 C ATOM 140 C CYS A 9 -8.267 -0.315 0.959 1.00 0.00 C ATOM 141 O CYS A 9 -9.178 -1.078 0.643 1.00 0.00 O ATOM 142 CB CYS A 9 -6.022 -1.321 0.536 1.00 0.00 C ATOM 143 SG CYS A 9 -6.413 -2.963 -0.153 1.00 0.00 S ATOM 0 H CYS A 9 -5.402 1.063 0.564 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.267 -0.358 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.017 -1.037 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.010 -1.388 1.624 1.00 0.00 H new ATOM 148 N TRP A 10 -8.320 0.469 2.029 1.00 0.00 N ATOM 149 CA TRP A 10 -9.483 0.475 2.914 1.00 0.00 C ATOM 150 C TRP A 10 -10.446 1.602 2.544 1.00 0.00 C ATOM 151 O TRP A 10 -11.597 1.612 2.981 1.00 0.00 O ATOM 152 CB TRP A 10 -9.057 0.621 4.383 1.00 0.00 C ATOM 153 CG TRP A 10 -7.660 1.120 4.572 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.493 0.428 4.409 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.297 2.434 4.962 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.422 1.249 4.678 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.895 2.491 5.021 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.036 3.565 5.264 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.216 3.654 5.376 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.370 4.724 5.616 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.969 4.761 5.670 1.00 0.00 C ATOM 0 H TRP A 10 -7.575 1.108 2.306 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.993 -0.480 2.789 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.745 1.303 4.882 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.154 -0.347 4.875 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.422 -0.608 4.113 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.439 0.979 4.630 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.115 3.542 5.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.137 3.683 5.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.936 5.613 5.853 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.474 5.679 5.949 1.00 0.00 H new ATOM 172 N SER A 11 -9.970 2.552 1.744 1.00 0.00 N ATOM 173 CA SER A 11 -10.793 3.680 1.325 1.00 0.00 C ATOM 174 C SER A 11 -11.790 3.260 0.250 1.00 0.00 C ATOM 175 O SER A 11 -12.878 3.826 0.144 1.00 0.00 O ATOM 176 CB SER A 11 -9.908 4.813 0.800 1.00 0.00 C ATOM 177 OG SER A 11 -9.636 5.761 1.817 1.00 0.00 O ATOM 0 H SER A 11 -9.020 2.562 1.374 1.00 0.00 H new ATOM 0 HA SER A 11 -11.351 4.032 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.972 4.402 0.422 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.401 5.305 -0.038 1.00 0.00 H new ATOM 0 HG SER A 11 -9.068 6.473 1.457 1.00 0.00 H new ATOM 183 N HIS A 12 -11.413 2.264 -0.546 1.00 0.00 N ATOM 184 CA HIS A 12 -12.276 1.771 -1.613 1.00 0.00 C ATOM 185 C HIS A 12 -12.997 0.495 -1.186 1.00 0.00 C ATOM 186 O HIS A 12 -14.166 0.531 -0.806 1.00 0.00 O ATOM 187 CB HIS A 12 -11.459 1.519 -2.882 1.00 0.00 C ATOM 188 CG HIS A 12 -11.548 2.631 -3.879 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.702 2.927 -4.576 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.620 3.526 -4.295 1.00 0.00 C ATOM 191 CE1 HIS A 12 -12.479 3.954 -5.377 1.00 0.00 C ATOM 192 NE2 HIS A 12 -11.224 4.336 -5.225 1.00 0.00 N ATOM 0 H HIS A 12 -10.516 1.783 -0.472 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.027 2.533 -1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.415 1.369 -2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.802 0.595 -3.348 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -13.589 2.430 -4.487 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.596 3.590 -3.958 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.200 4.404 -6.043 1.00 0.00 H new ATOM 201 N SER A 13 -12.292 -0.633 -1.252 1.00 0.00 N ATOM 202 CA SER A 13 -12.870 -1.921 -0.872 1.00 0.00 C ATOM 203 C SER A 13 -11.920 -3.067 -1.212 1.00 0.00 C ATOM 204 O SER A 13 -12.179 -3.850 -2.127 1.00 0.00 O ATOM 205 CB SER A 13 -14.214 -2.134 -1.574 1.00 0.00 C ATOM 206 OG SER A 13 -14.607 -3.494 -1.524 1.00 0.00 O ATOM 0 H SER A 13 -11.322 -0.681 -1.564 1.00 0.00 H new ATOM 0 HA SER A 13 -13.030 -1.911 0.206 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.976 -1.515 -1.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.140 -1.812 -2.613 1.00 0.00 H new ATOM 0 HG SER A 13 -13.956 -4.041 -2.012 1.00 0.00 H new ATOM 212 N GLY A 14 -10.824 -3.162 -0.468 1.00 0.00 N ATOM 213 CA GLY A 14 -9.857 -4.214 -0.702 1.00 0.00 C ATOM 214 C GLY A 14 -9.308 -4.785 0.589 1.00 0.00 C ATOM 215 O GLY A 14 -9.824 -4.505 1.670 1.00 0.00 O ATOM 0 H GLY A 14 -10.589 -2.527 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.323 -5.011 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.036 -3.823 -1.302 1.00 0.00 H new ATOM 219 N VAL A 15 -8.257 -5.586 0.473 1.00 0.00 N ATOM 220 CA VAL A 15 -7.632 -6.201 1.638 1.00 0.00 C ATOM 221 C VAL A 15 -6.112 -6.213 1.510 1.00 0.00 C ATOM 222 O VAL A 15 -5.572 -6.295 0.405 1.00 0.00 O ATOM 223 CB VAL A 15 -8.126 -7.646 1.844 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.643 -8.191 3.180 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.643 -7.712 1.750 1.00 0.00 C ATOM 0 H VAL A 15 -7.819 -5.826 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.917 -5.598 2.500 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.709 -8.268 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.002 -9.212 3.307 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.553 -8.184 3.203 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.027 -7.568 3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.972 -8.740 1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.083 -7.076 2.518 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.962 -7.367 0.766 1.00 0.00 H new ATOM 235 N CYS A 16 -5.427 -6.136 2.647 1.00 0.00 N ATOM 236 CA CYS A 16 -3.970 -6.145 2.665 1.00 0.00 C ATOM 237 C CYS A 16 -3.450 -7.523 3.053 1.00 0.00 C ATOM 238 O CYS A 16 -3.425 -7.881 4.230 1.00 0.00 O ATOM 239 CB CYS A 16 -3.436 -5.094 3.637 1.00 0.00 C ATOM 240 SG CYS A 16 -3.445 -3.396 2.977 1.00 0.00 S ATOM 0 H CYS A 16 -5.859 -6.067 3.568 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.617 -5.904 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.033 -5.121 4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.416 -5.358 3.916 1.00 0.00 H new ATOM 245 N ARG A 17 -3.043 -8.294 2.053 1.00 0.00 N ATOM 246 CA ARG A 17 -2.529 -9.640 2.286 1.00 0.00 C ATOM 247 C ARG A 17 -1.034 -9.720 1.994 1.00 0.00 C ATOM 248 O ARG A 17 -0.439 -8.771 1.487 1.00 0.00 O ATOM 249 CB ARG A 17 -3.288 -10.651 1.426 1.00 0.00 C ATOM 250 CG ARG A 17 -4.740 -10.827 1.843 1.00 0.00 C ATOM 251 CD ARG A 17 -4.974 -12.175 2.505 1.00 0.00 C ATOM 252 NE ARG A 17 -6.342 -12.313 2.999 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.384 -12.604 2.223 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.218 -12.791 0.919 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.595 -12.709 2.752 1.00 0.00 N ATOM 0 H ARG A 17 -3.058 -8.012 1.073 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.681 -9.880 3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.253 -10.330 0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.782 -11.615 1.480 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.020 -10.030 2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.384 -10.734 0.968 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.765 -12.971 1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.276 -12.298 3.333 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.508 -12.179 3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.288 -12.712 0.507 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.020 -13.014 0.330 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.728 -12.567 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.394 -12.932 2.158 1.00 0.00 H new ATOM 269 N ASP A 18 -0.432 -10.857 2.322 1.00 0.00 N ATOM 270 CA ASP A 18 0.991 -11.060 2.102 1.00 0.00 C ATOM 271 C ASP A 18 1.307 -11.171 0.616 1.00 0.00 C ATOM 272 O ASP A 18 0.609 -11.855 -0.132 1.00 0.00 O ATOM 273 CB ASP A 18 1.469 -12.316 2.832 1.00 0.00 C ATOM 274 CG ASP A 18 2.893 -12.187 3.334 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.302 -11.058 3.678 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.600 -13.215 3.384 1.00 0.00 O ATOM 0 H ASP A 18 -0.911 -11.654 2.742 1.00 0.00 H new ATOM 0 HA ASP A 18 1.518 -10.193 2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.807 -12.517 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.400 -13.172 2.160 1.00 0.00 H new ATOM 281 N LYS A 19 2.367 -10.492 0.202 1.00 0.00 N ATOM 282 CA LYS A 19 2.794 -10.505 -1.193 1.00 0.00 C ATOM 283 C LYS A 19 3.241 -11.900 -1.624 1.00 0.00 C ATOM 284 O LYS A 19 3.362 -12.178 -2.818 1.00 0.00 O ATOM 285 CB LYS A 19 3.933 -9.505 -1.404 1.00 0.00 C ATOM 286 CG LYS A 19 5.080 -9.674 -0.420 1.00 0.00 C ATOM 287 CD LYS A 19 6.349 -10.144 -1.113 1.00 0.00 C ATOM 288 CE LYS A 19 7.071 -8.992 -1.794 1.00 0.00 C ATOM 289 NZ LYS A 19 6.483 -8.677 -3.125 1.00 0.00 N ATOM 0 H LYS A 19 2.951 -9.922 0.814 1.00 0.00 H new ATOM 0 HA LYS A 19 1.941 -10.217 -1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.317 -9.612 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.538 -8.493 -1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.270 -8.726 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.797 -10.393 0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.012 -10.610 -0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.101 -10.907 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.024 -8.108 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.125 -9.244 -1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.227 -8.316 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.069 -9.539 -3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.742 -7.956 -3.015 1.00 0.00 H new ATOM 303 N SER A 20 3.488 -12.774 -0.652 1.00 0.00 N ATOM 304 CA SER A 20 3.923 -14.134 -0.944 1.00 0.00 C ATOM 305 C SER A 20 2.733 -15.083 -1.087 1.00 0.00 C ATOM 306 O SER A 20 2.902 -16.302 -1.079 1.00 0.00 O ATOM 307 CB SER A 20 4.860 -14.635 0.157 1.00 0.00 C ATOM 308 OG SER A 20 6.023 -15.229 -0.394 1.00 0.00 O ATOM 0 H SER A 20 3.394 -12.564 0.342 1.00 0.00 H new ATOM 0 HA SER A 20 4.457 -14.117 -1.894 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.144 -13.804 0.803 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.338 -15.361 0.781 1.00 0.00 H new ATOM 0 HG SER A 20 6.606 -15.540 0.330 1.00 0.00 H new ATOM 314 N GLU A 21 1.532 -14.524 -1.223 1.00 0.00 N ATOM 315 CA GLU A 21 0.335 -15.326 -1.370 1.00 0.00 C ATOM 316 C GLU A 21 0.054 -15.609 -2.834 1.00 0.00 C ATOM 317 O GLU A 21 0.469 -14.864 -3.723 1.00 0.00 O ATOM 318 CB GLU A 21 -0.865 -14.625 -0.736 1.00 0.00 C ATOM 319 CG GLU A 21 -1.677 -15.523 0.182 1.00 0.00 C ATOM 320 CD GLU A 21 -3.120 -15.667 -0.264 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.745 -14.636 -0.590 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.624 -16.809 -0.286 1.00 0.00 O ATOM 0 H GLU A 21 1.370 -13.517 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 21 0.500 -16.273 -0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.514 -13.762 -0.170 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.513 -14.246 -1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.214 -16.509 0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.653 -15.118 1.194 1.00 0.00 H new ATOM 329 N ARG A 22 -0.646 -16.696 -3.063 1.00 0.00 N ATOM 330 CA ARG A 22 -1.001 -17.128 -4.399 1.00 0.00 C ATOM 331 C ARG A 22 -2.499 -16.972 -4.661 1.00 0.00 C ATOM 332 O ARG A 22 -2.952 -17.086 -5.800 1.00 0.00 O ATOM 333 CB ARG A 22 -0.592 -18.585 -4.572 1.00 0.00 C ATOM 334 CG ARG A 22 0.727 -18.760 -5.300 1.00 0.00 C ATOM 335 CD ARG A 22 0.564 -19.579 -6.570 1.00 0.00 C ATOM 336 NE ARG A 22 1.406 -19.082 -7.655 1.00 0.00 N ATOM 337 CZ ARG A 22 2.723 -19.270 -7.716 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.350 -19.943 -6.759 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.415 -18.783 -8.737 1.00 0.00 N ATOM 0 H ARG A 22 -0.988 -17.311 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.475 -16.500 -5.118 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.521 -19.053 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.373 -19.111 -5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.138 -17.782 -5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.444 -19.249 -4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.815 -20.620 -6.365 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.480 -19.558 -6.883 1.00 0.00 H new ATOM 0 HE ARG A 22 0.960 -18.561 -8.410 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.823 -20.320 -5.971 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.359 -20.084 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.939 -18.265 -9.475 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.424 -18.927 -8.784 1.00 0.00 H new ATOM 353 N ASN A 23 -3.263 -16.721 -3.603 1.00 0.00 N ATOM 354 CA ASN A 23 -4.708 -16.563 -3.726 1.00 0.00 C ATOM 355 C ASN A 23 -5.130 -15.122 -3.451 1.00 0.00 C ATOM 356 O ASN A 23 -5.966 -14.864 -2.584 1.00 0.00 O ATOM 357 CB ASN A 23 -5.427 -17.512 -2.765 1.00 0.00 C ATOM 358 CG ASN A 23 -6.748 -18.008 -3.319 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.896 -18.196 -4.527 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.716 -18.223 -2.437 1.00 0.00 N ATOM 0 H ASN A 23 -2.907 -16.623 -2.652 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.988 -16.810 -4.750 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.783 -18.365 -2.552 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.603 -17.001 -1.818 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.627 -18.558 -2.751 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.549 -18.054 -1.445 1.00 0.00 H new ATOM 367 N CYS A 24 -4.551 -14.186 -4.195 1.00 0.00 N ATOM 368 CA CYS A 24 -4.872 -12.775 -4.027 1.00 0.00 C ATOM 369 C CYS A 24 -4.715 -12.018 -5.342 1.00 0.00 C ATOM 370 O CYS A 24 -3.672 -12.092 -5.992 1.00 0.00 O ATOM 371 CB CYS A 24 -3.980 -12.152 -2.953 1.00 0.00 C ATOM 372 SG CYS A 24 -4.899 -11.436 -1.551 1.00 0.00 S ATOM 0 H CYS A 24 -3.858 -14.379 -4.919 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.913 -12.701 -3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.297 -12.913 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.369 -11.373 -3.409 1.00 0.00 H new ATOM 377 N LYS A 25 -5.758 -11.290 -5.728 1.00 0.00 N ATOM 378 CA LYS A 25 -5.735 -10.517 -6.964 1.00 0.00 C ATOM 379 C LYS A 25 -5.497 -9.036 -6.674 1.00 0.00 C ATOM 380 O LYS A 25 -6.437 -8.291 -6.404 1.00 0.00 O ATOM 381 CB LYS A 25 -7.052 -10.694 -7.723 1.00 0.00 C ATOM 382 CG LYS A 25 -7.169 -12.031 -8.438 1.00 0.00 C ATOM 383 CD LYS A 25 -8.091 -12.986 -7.695 1.00 0.00 C ATOM 384 CE LYS A 25 -7.464 -14.362 -7.534 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.390 -15.449 -7.958 1.00 0.00 N ATOM 0 H LYS A 25 -6.629 -11.219 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.915 -10.885 -7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.881 -10.592 -7.023 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.151 -9.891 -8.454 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.547 -11.872 -9.448 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.181 -12.480 -8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.325 -12.576 -6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.033 -13.076 -8.235 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.549 -14.415 -8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.181 -14.512 -6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.924 -16.370 -7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.253 -15.415 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.640 -15.321 -8.959 1.00 0.00 H new ATOM 399 N PRO A 26 -4.228 -8.589 -6.725 1.00 0.00 N ATOM 400 CA PRO A 26 -3.874 -7.190 -6.463 1.00 0.00 C ATOM 401 C PRO A 26 -4.397 -6.246 -7.541 1.00 0.00 C ATOM 402 O PRO A 26 -4.158 -6.451 -8.731 1.00 0.00 O ATOM 403 CB PRO A 26 -2.343 -7.201 -6.459 1.00 0.00 C ATOM 404 CG PRO A 26 -1.968 -8.387 -7.277 1.00 0.00 C ATOM 405 CD PRO A 26 -3.042 -9.410 -7.038 1.00 0.00 C ATOM 0 HA PRO A 26 -4.312 -6.829 -5.532 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.940 -6.283 -6.886 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.951 -7.280 -5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.904 -8.128 -8.334 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.991 -8.771 -6.983 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.205 -10.035 -7.916 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.786 -10.077 -6.215 1.00 0.00 H new ATOM 413 N MET A 27 -5.112 -5.210 -7.114 1.00 0.00 N ATOM 414 CA MET A 27 -5.671 -4.232 -8.036 1.00 0.00 C ATOM 415 C MET A 27 -4.817 -2.967 -8.067 1.00 0.00 C ATOM 416 O MET A 27 -4.002 -2.735 -7.174 1.00 0.00 O ATOM 417 CB MET A 27 -7.105 -3.884 -7.632 1.00 0.00 C ATOM 418 CG MET A 27 -7.300 -3.731 -6.132 1.00 0.00 C ATOM 419 SD MET A 27 -8.806 -2.829 -5.716 1.00 0.00 S ATOM 420 CE MET A 27 -9.846 -4.161 -5.123 1.00 0.00 C ATOM 0 H MET A 27 -5.318 -5.027 -6.132 1.00 0.00 H new ATOM 0 HA MET A 27 -5.678 -4.669 -9.034 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.396 -2.955 -8.123 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.775 -4.662 -7.999 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.333 -4.718 -5.671 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.441 -3.211 -5.709 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.892 -3.859 -5.180 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.690 -5.047 -5.739 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.590 -4.389 -4.088 1.00 0.00 H new ATOM 430 N ALA A 28 -5.010 -2.154 -9.101 1.00 0.00 N ATOM 431 CA ALA A 28 -4.257 -0.914 -9.247 1.00 0.00 C ATOM 432 C ALA A 28 -4.974 0.250 -8.569 1.00 0.00 C ATOM 433 O ALA A 28 -5.938 0.052 -7.830 1.00 0.00 O ATOM 434 CB ALA A 28 -4.026 -0.609 -10.720 1.00 0.00 C ATOM 0 H ALA A 28 -5.680 -2.332 -9.849 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.292 -1.044 -8.757 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.463 0.319 -10.815 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.463 -1.423 -11.176 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.986 -0.504 -11.225 1.00 0.00 H new ATOM 440 N TRP A 29 -4.497 1.466 -8.833 1.00 0.00 N ATOM 441 CA TRP A 29 -5.085 2.672 -8.262 1.00 0.00 C ATOM 442 C TRP A 29 -5.398 2.498 -6.777 1.00 0.00 C ATOM 443 O TRP A 29 -6.444 2.935 -6.297 1.00 0.00 O ATOM 444 CB TRP A 29 -6.352 3.055 -9.025 1.00 0.00 C ATOM 445 CG TRP A 29 -6.286 2.745 -10.491 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.069 1.865 -11.180 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.386 3.316 -11.445 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.710 1.854 -12.507 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.679 2.738 -12.694 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.359 4.262 -11.365 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.983 3.074 -13.853 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.670 4.596 -12.515 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.985 4.003 -13.745 1.00 0.00 C ATOM 0 H TRP A 29 -3.699 1.640 -9.444 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.352 3.474 -8.356 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.202 2.530 -8.589 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.536 4.122 -8.895 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.855 1.265 -10.746 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.140 1.282 -13.234 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.109 4.723 -10.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.223 2.618 -14.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.876 5.326 -12.465 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.428 4.285 -14.626 1.00 0.00 H new ATOM 464 N THR A 30 -4.480 1.864 -6.055 1.00 0.00 N ATOM 465 CA THR A 30 -4.656 1.640 -4.625 1.00 0.00 C ATOM 466 C THR A 30 -3.378 1.092 -3.997 1.00 0.00 C ATOM 467 O THR A 30 -2.596 0.405 -4.654 1.00 0.00 O ATOM 468 CB THR A 30 -5.818 0.677 -4.375 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.083 0.564 -2.988 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.569 -0.717 -4.910 1.00 0.00 C ATOM 0 H THR A 30 -3.608 1.497 -6.436 1.00 0.00 H new ATOM 0 HA THR A 30 -4.884 2.599 -4.159 1.00 0.00 H new ATOM 0 HB THR A 30 -6.667 1.105 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.060 -0.380 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.433 -1.348 -4.699 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.409 -0.670 -5.987 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.686 -1.139 -4.430 1.00 0.00 H new ATOM 478 N TYR A 31 -3.174 1.401 -2.721 1.00 0.00 N ATOM 479 CA TYR A 31 -1.992 0.942 -2.002 1.00 0.00 C ATOM 480 C TYR A 31 -2.373 0.387 -0.632 1.00 0.00 C ATOM 481 O TYR A 31 -3.510 0.535 -0.186 1.00 0.00 O ATOM 482 CB TYR A 31 -0.990 2.087 -1.839 1.00 0.00 C ATOM 483 CG TYR A 31 -1.624 3.390 -1.408 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.284 3.496 -0.191 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.561 4.516 -2.220 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.866 4.685 0.205 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.139 5.710 -1.830 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.790 5.789 -0.618 1.00 0.00 C ATOM 489 OH TYR A 31 -3.367 6.975 -0.227 1.00 0.00 O ATOM 0 H TYR A 31 -3.813 1.968 -2.163 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.530 0.145 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.238 1.798 -1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.470 2.241 -2.785 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.343 2.634 0.457 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.052 4.458 -3.171 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.378 4.749 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.081 6.576 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.222 7.653 -0.920 1.00 0.00 H new ATOM 499 N CYS A 32 -1.413 -0.250 0.031 1.00 0.00 N ATOM 500 CA CYS A 32 -1.650 -0.824 1.351 1.00 0.00 C ATOM 501 C CYS A 32 -1.006 0.030 2.439 1.00 0.00 C ATOM 502 O CYS A 32 -0.501 1.120 2.168 1.00 0.00 O ATOM 503 CB CYS A 32 -1.105 -2.253 1.415 1.00 0.00 C ATOM 504 SG CYS A 32 -2.383 -3.543 1.252 1.00 0.00 S ATOM 0 H CYS A 32 -0.466 -0.382 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.726 -0.847 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.367 -2.385 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.584 -2.390 2.363 1.00 0.00 H new ATOM 509 N GLU A 33 -1.031 -0.469 3.670 1.00 0.00 N ATOM 510 CA GLU A 33 -0.451 0.251 4.800 1.00 0.00 C ATOM 511 C GLU A 33 1.046 -0.016 4.912 1.00 0.00 C ATOM 512 O GLU A 33 1.847 0.915 4.999 1.00 0.00 O ATOM 513 CB GLU A 33 -1.150 -0.152 6.099 1.00 0.00 C ATOM 514 CG GLU A 33 -2.652 0.084 6.081 1.00 0.00 C ATOM 515 CD GLU A 33 -3.323 -0.340 7.372 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.910 0.148 8.445 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.265 -1.159 7.311 1.00 0.00 O ATOM 0 H GLU A 33 -1.446 -1.369 3.912 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.597 1.318 4.629 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.959 -1.208 6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.713 0.408 6.926 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.848 1.142 5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.093 -0.465 5.249 1.00 0.00 H new ATOM 524 N ASN A 34 1.418 -1.291 4.913 1.00 0.00 N ATOM 525 CA ASN A 34 2.821 -1.678 5.019 1.00 0.00 C ATOM 526 C ASN A 34 3.465 -1.789 3.641 1.00 0.00 C ATOM 527 O ASN A 34 2.773 -1.885 2.627 1.00 0.00 O ATOM 528 CB ASN A 34 2.950 -3.009 5.763 1.00 0.00 C ATOM 529 CG ASN A 34 4.241 -3.106 6.552 1.00 0.00 C ATOM 530 OD1 ASN A 34 5.069 -3.983 6.304 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.419 -2.204 7.510 1.00 0.00 N ATOM 0 H ASN A 34 0.769 -2.074 4.842 1.00 0.00 H new ATOM 0 HA ASN A 34 3.342 -0.902 5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.104 -3.128 6.440 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.903 -3.829 5.046 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.268 -2.220 8.075 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.706 -1.495 7.681 1.00 0.00 H new ATOM 538 N ARG A 35 4.794 -1.774 3.613 1.00 0.00 N ATOM 539 CA ARG A 35 5.537 -1.874 2.361 1.00 0.00 C ATOM 540 C ARG A 35 5.845 -3.328 2.007 1.00 0.00 C ATOM 541 O ARG A 35 6.763 -3.605 1.235 1.00 0.00 O ATOM 542 CB ARG A 35 6.838 -1.072 2.457 1.00 0.00 C ATOM 543 CG ARG A 35 6.910 0.089 1.479 1.00 0.00 C ATOM 544 CD ARG A 35 8.344 0.378 1.064 1.00 0.00 C ATOM 545 NE ARG A 35 9.036 1.220 2.036 1.00 0.00 N ATOM 546 CZ ARG A 35 10.361 1.325 2.115 1.00 0.00 C ATOM 547 NH1 ARG A 35 11.139 0.646 1.281 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.910 2.114 3.030 1.00 0.00 N ATOM 0 H ARG A 35 5.380 -1.693 4.444 1.00 0.00 H new ATOM 0 HA ARG A 35 4.913 -1.460 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.945 -0.689 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.681 -1.740 2.278 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.313 -0.140 0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.476 0.978 1.935 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.884 -0.562 0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.348 0.869 0.091 1.00 0.00 H new ATOM 0 HE ARG A 35 8.471 1.759 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.722 0.040 0.575 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.153 0.731 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.317 2.640 3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.925 2.195 3.091 1.00 0.00 H new ATOM 562 N ASN A 36 5.075 -4.255 2.572 1.00 0.00 N ATOM 563 CA ASN A 36 5.270 -5.673 2.309 1.00 0.00 C ATOM 564 C ASN A 36 3.927 -6.381 2.173 1.00 0.00 C ATOM 565 O ASN A 36 3.838 -7.602 2.304 1.00 0.00 O ATOM 566 CB ASN A 36 6.082 -6.309 3.435 1.00 0.00 C ATOM 567 CG ASN A 36 6.870 -7.514 2.965 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.778 -8.596 3.543 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.653 -7.329 1.909 1.00 0.00 N ATOM 0 H ASN A 36 4.311 -4.047 3.215 1.00 0.00 H new ATOM 0 HA ASN A 36 5.816 -5.779 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.767 -5.569 3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.411 -6.608 4.240 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.210 -8.102 1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.698 -6.414 1.461 1.00 0.00 H new ATOM 576 N GLN A 37 2.881 -5.601 1.920 1.00 0.00 N ATOM 577 CA GLN A 37 1.539 -6.138 1.776 1.00 0.00 C ATOM 578 C GLN A 37 0.880 -5.614 0.502 1.00 0.00 C ATOM 579 O GLN A 37 1.033 -4.444 0.151 1.00 0.00 O ATOM 580 CB GLN A 37 0.704 -5.758 3.000 1.00 0.00 C ATOM 581 CG GLN A 37 0.059 -6.948 3.687 1.00 0.00 C ATOM 582 CD GLN A 37 -0.499 -6.600 5.054 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.430 -5.451 5.491 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.055 -7.593 5.736 1.00 0.00 N ATOM 0 H GLN A 37 2.941 -4.589 1.810 1.00 0.00 H new ATOM 0 HA GLN A 37 1.600 -7.224 1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.339 -5.236 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.075 -5.058 2.696 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.743 -7.335 3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.795 -7.745 3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.090 -8.530 5.335 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.447 -7.419 6.661 1.00 0.00 H new ATOM 593 N LYS A 38 0.147 -6.484 -0.184 1.00 0.00 N ATOM 594 CA LYS A 38 -0.534 -6.100 -1.417 1.00 0.00 C ATOM 595 C LYS A 38 -2.002 -5.813 -1.164 1.00 0.00 C ATOM 596 O LYS A 38 -2.560 -6.206 -0.141 1.00 0.00 O ATOM 597 CB LYS A 38 -0.415 -7.193 -2.482 1.00 0.00 C ATOM 598 CG LYS A 38 -0.365 -8.605 -1.922 1.00 0.00 C ATOM 599 CD LYS A 38 -0.946 -9.616 -2.901 1.00 0.00 C ATOM 600 CE LYS A 38 0.126 -10.548 -3.445 1.00 0.00 C ATOM 601 NZ LYS A 38 -0.380 -11.374 -4.576 1.00 0.00 N ATOM 0 H LYS A 38 0.009 -7.457 0.091 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.047 -5.195 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.262 -7.114 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.485 -7.015 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.667 -8.870 -1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.919 -8.645 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.720 -10.201 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.425 -9.090 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.982 -9.962 -3.778 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.478 -11.202 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.380 -11.996 -4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.181 -11.953 -4.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.693 -10.751 -5.348 1.00 0.00 H new ATOM 615 N CYS A 39 -2.623 -5.134 -2.119 1.00 0.00 N ATOM 616 CA CYS A 39 -4.036 -4.797 -2.021 1.00 0.00 C ATOM 617 C CYS A 39 -4.844 -5.592 -3.032 1.00 0.00 C ATOM 618 O CYS A 39 -5.004 -5.186 -4.182 1.00 0.00 O ATOM 619 CB CYS A 39 -4.246 -3.304 -2.243 1.00 0.00 C ATOM 620 SG CYS A 39 -5.984 -2.771 -2.127 1.00 0.00 S ATOM 0 H CYS A 39 -2.169 -4.805 -2.971 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.379 -5.053 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.658 -2.752 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.860 -3.036 -3.227 1.00 0.00 H new ATOM 625 N CYS A 40 -5.345 -6.729 -2.586 1.00 0.00 N ATOM 626 CA CYS A 40 -6.139 -7.607 -3.434 1.00 0.00 C ATOM 627 C CYS A 40 -7.624 -7.477 -3.113 1.00 0.00 C ATOM 628 O CYS A 40 -8.001 -7.152 -1.987 1.00 0.00 O ATOM 629 CB CYS A 40 -5.692 -9.069 -3.283 1.00 0.00 C ATOM 630 SG CYS A 40 -4.689 -9.433 -1.802 1.00 0.00 S ATOM 0 H CYS A 40 -5.216 -7.071 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.979 -7.301 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.579 -9.702 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.119 -9.349 -4.167 1.00 0.00 H new ATOM 635 N GLU A 41 -8.462 -7.736 -4.112 1.00 0.00 N ATOM 636 CA GLU A 41 -9.908 -7.649 -3.942 1.00 0.00 C ATOM 637 C GLU A 41 -10.385 -8.574 -2.827 1.00 0.00 C ATOM 638 O GLU A 41 -11.034 -8.135 -1.877 1.00 0.00 O ATOM 639 CB GLU A 41 -10.617 -8.002 -5.251 1.00 0.00 C ATOM 640 CG GLU A 41 -12.100 -7.669 -5.250 1.00 0.00 C ATOM 641 CD GLU A 41 -12.590 -7.187 -6.601 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.989 -6.239 -7.147 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.575 -7.759 -7.113 1.00 0.00 O ATOM 0 H GLU A 41 -8.164 -8.008 -5.049 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.154 -6.624 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.134 -7.470 -6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.493 -9.067 -5.446 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.667 -8.552 -4.956 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.296 -6.901 -4.502 1.00 0.00 H new ATOM 650 N TYR A 42 -10.060 -9.856 -2.950 1.00 0.00 N ATOM 651 CA TYR A 42 -10.456 -10.844 -1.952 1.00 0.00 C ATOM 652 C TYR A 42 -9.237 -11.547 -1.365 1.00 0.00 C ATOM 653 O TYR A 42 -9.404 -12.297 -0.381 1.00 0.00 O ATOM 654 CB TYR A 42 -11.403 -11.872 -2.572 1.00 0.00 C ATOM 655 CG TYR A 42 -12.859 -11.470 -2.506 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.613 -11.702 -1.362 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.481 -10.860 -3.589 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.944 -11.337 -1.299 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.812 -10.491 -3.533 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.538 -10.732 -2.386 1.00 0.00 C ATOM 661 OH TYR A 42 -16.863 -10.367 -2.327 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.124 -11.343 -1.896 1.00 0.00 O ATOM 0 H TYR A 42 -9.524 -10.236 -3.730 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.972 -10.322 -1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.125 -12.028 -3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.275 -12.826 -2.061 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.151 -12.175 -0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.915 -10.671 -4.489 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.516 -11.525 -0.403 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.280 -10.017 -4.383 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.126 -9.952 -3.175 1.00 0.00 H new TER 672 TYR A 42