USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 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 NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 145:sc= -0.074 (180deg=-0.582) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.884 X(o=-0.88,f=-1.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -0.789 X(o=-0.79,f=-0.72) 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 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.241 K(o=-0.24,f=-1.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -177:sc= 0 (180deg=-0.0204) USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.301 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.429 F(o=-2.2,f=-0.43) USER MOD Single : A 36 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.058) USER MOD Single : A 37 GLN : amide:sc= -3.64 K(o=-3.6,f=-4.4!) USER MOD Single : A 38 LYS NZ :NH3+ 143:sc= -0.517 (180deg=-2.27!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.107 16.381 -13.442 1.00 0.00 N ATOM 2 CA ILE A 1 2.617 15.805 -12.163 1.00 0.00 C ATOM 3 C ILE A 1 1.131 15.473 -12.244 1.00 0.00 C ATOM 4 O ILE A 1 0.292 16.365 -12.364 1.00 0.00 O ATOM 5 CB ILE A 1 2.849 16.774 -10.988 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.384 18.183 -11.360 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.317 16.783 -10.590 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.710 18.917 -10.222 1.00 0.00 C ATOM 0 H1 ILE A 1 3.833 17.099 -13.244 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.518 15.626 -14.028 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.314 16.822 -13.951 1.00 0.00 H new ATOM 0 HA ILE A 1 3.183 14.890 -11.990 1.00 0.00 H new ATOM 0 HB ILE A 1 2.263 16.432 -10.135 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.243 18.763 -11.698 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.693 18.119 -12.200 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.464 17.472 -9.759 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.618 15.780 -10.287 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.922 17.103 -11.438 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.407 19.909 -10.558 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.831 18.359 -9.899 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.406 19.013 -9.388 1.00 0.00 H new HETATM 22 N MED A 2 0.813 14.184 -12.175 1.00 0.00 N HETATM 23 CA MED A 2 -0.572 13.735 -12.239 1.00 0.00 C HETATM 24 C MED A 2 -1.387 14.315 -11.086 1.00 0.00 C HETATM 25 O MED A 2 -0.888 15.128 -10.309 1.00 0.00 O HETATM 26 CB MED A 2 -1.199 14.135 -13.577 1.00 0.00 C HETATM 27 CG MED A 2 -1.108 13.051 -14.639 1.00 0.00 C HETATM 28 SD MED A 2 -2.608 12.924 -15.634 1.00 0.00 S HETATM 29 CE MED A 2 -3.403 11.515 -14.867 1.00 0.00 C HETATM 0 HG3 MED A 2 -0.260 13.258 -15.292 1.00 0.00 H new HETATM 0 HG2 MED A 2 -0.913 12.092 -14.158 1.00 0.00 H new HETATM 0 HE3 MED A 2 -4.347 11.310 -15.372 1.00 0.00 H new HETATM 0 HE2 MED A 2 -2.753 10.643 -14.945 1.00 0.00 H new HETATM 0 HE1 MED A 2 -3.594 11.732 -13.816 1.00 0.00 H new HETATM 0 HB3 MED A 2 -2.247 14.388 -13.417 1.00 0.00 H new HETATM 0 HB2 MED A 2 -0.707 15.035 -13.945 1.00 0.00 H new HETATM 0 HA MED A 2 -0.580 12.648 -12.153 1.00 0.00 H new ATOM 39 N PHE A 3 -2.642 13.892 -10.985 1.00 0.00 N ATOM 40 CA PHE A 3 -3.527 14.369 -9.927 1.00 0.00 C ATOM 41 C PHE A 3 -4.000 13.213 -9.052 1.00 0.00 C ATOM 42 O PHE A 3 -3.867 13.252 -7.829 1.00 0.00 O ATOM 43 CB PHE A 3 -4.731 15.095 -10.529 1.00 0.00 C ATOM 44 CG PHE A 3 -5.154 16.307 -9.748 1.00 0.00 C ATOM 45 CD1 PHE A 3 -4.233 17.285 -9.410 1.00 0.00 C ATOM 46 CD2 PHE A 3 -6.472 16.466 -9.351 1.00 0.00 C ATOM 47 CE1 PHE A 3 -4.618 18.401 -8.691 1.00 0.00 C ATOM 48 CE2 PHE A 3 -6.863 17.579 -8.631 1.00 0.00 C ATOM 49 CZ PHE A 3 -5.935 18.548 -8.301 1.00 0.00 C ATOM 0 H PHE A 3 -3.070 13.220 -11.622 1.00 0.00 H new ATOM 0 HA PHE A 3 -2.966 15.066 -9.305 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.491 15.396 -11.549 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -5.570 14.401 -10.590 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.202 17.174 -9.712 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.202 15.712 -9.607 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.890 19.157 -8.435 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.893 17.691 -8.327 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.239 19.419 -7.739 1.00 0.00 H new ATOM 59 N PHE A 4 -4.552 12.184 -9.687 1.00 0.00 N ATOM 60 CA PHE A 4 -5.045 11.015 -8.967 1.00 0.00 C ATOM 61 C PHE A 4 -3.947 9.967 -8.820 1.00 0.00 C ATOM 62 O PHE A 4 -3.675 9.204 -9.748 1.00 0.00 O ATOM 63 CB PHE A 4 -6.249 10.413 -9.693 1.00 0.00 C ATOM 64 CG PHE A 4 -7.431 11.339 -9.767 1.00 0.00 C ATOM 65 CD1 PHE A 4 -7.396 12.466 -10.572 1.00 0.00 C ATOM 66 CD2 PHE A 4 -8.575 11.080 -9.029 1.00 0.00 C ATOM 67 CE1 PHE A 4 -8.483 13.318 -10.641 1.00 0.00 C ATOM 68 CE2 PHE A 4 -9.664 11.930 -9.095 1.00 0.00 C ATOM 69 CZ PHE A 4 -9.617 13.050 -9.902 1.00 0.00 C ATOM 0 H PHE A 4 -4.669 12.136 -10.699 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.354 11.334 -7.972 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.952 10.135 -10.704 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.548 9.496 -9.185 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.511 12.681 -11.152 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.617 10.206 -8.396 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.444 14.193 -11.273 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -10.551 11.718 -8.516 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.466 13.715 -9.954 1.00 0.00 H new ATOM 79 N GLU A 5 -3.317 9.937 -7.650 1.00 0.00 N ATOM 80 CA GLU A 5 -2.247 8.984 -7.383 1.00 0.00 C ATOM 81 C GLU A 5 -2.737 7.847 -6.491 1.00 0.00 C ATOM 82 O GLU A 5 -2.482 7.834 -5.287 1.00 0.00 O ATOM 83 CB GLU A 5 -1.060 9.689 -6.726 1.00 0.00 C ATOM 84 CG GLU A 5 -0.300 10.608 -7.669 1.00 0.00 C ATOM 85 CD GLU A 5 1.022 11.072 -7.092 1.00 0.00 C ATOM 86 OE1 GLU A 5 1.150 11.102 -5.850 1.00 0.00 O ATOM 87 OE2 GLU A 5 1.930 11.405 -7.882 1.00 0.00 O ATOM 0 H GLU A 5 -3.529 10.562 -6.872 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.928 8.560 -8.335 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.418 10.270 -5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.375 8.938 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.119 10.088 -8.610 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.917 11.477 -7.899 1.00 0.00 H new ATOM 94 N MET A 6 -3.438 6.890 -7.094 1.00 0.00 N ATOM 95 CA MET A 6 -3.963 5.741 -6.363 1.00 0.00 C ATOM 96 C MET A 6 -4.716 6.178 -5.108 1.00 0.00 C ATOM 97 O MET A 6 -4.899 7.371 -4.865 1.00 0.00 O ATOM 98 CB MET A 6 -2.820 4.796 -5.991 1.00 0.00 C ATOM 99 CG MET A 6 -2.766 3.542 -6.847 1.00 0.00 C ATOM 100 SD MET A 6 -1.822 2.214 -6.076 1.00 0.00 S ATOM 101 CE MET A 6 -0.732 1.748 -7.418 1.00 0.00 C ATOM 0 H MET A 6 -3.656 6.888 -8.090 1.00 0.00 H new ATOM 0 HA MET A 6 -4.668 5.219 -7.010 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.874 5.330 -6.083 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.924 4.508 -4.945 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.781 3.195 -7.041 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.322 3.785 -7.812 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.083 0.934 -7.094 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.325 1.421 -8.272 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.123 2.605 -7.706 1.00 0.00 H new ATOM 111 N GLN A 7 -5.151 5.202 -4.316 1.00 0.00 N ATOM 112 CA GLN A 7 -5.887 5.483 -3.088 1.00 0.00 C ATOM 113 C GLN A 7 -5.544 4.464 -2.004 1.00 0.00 C ATOM 114 O GLN A 7 -4.655 3.633 -2.179 1.00 0.00 O ATOM 115 CB GLN A 7 -7.392 5.473 -3.360 1.00 0.00 C ATOM 116 CG GLN A 7 -7.826 6.481 -4.411 1.00 0.00 C ATOM 117 CD GLN A 7 -7.676 7.915 -3.941 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.048 8.736 -4.608 1.00 0.00 O ATOM 119 NE2 GLN A 7 -8.254 8.221 -2.786 1.00 0.00 N ATOM 0 H GLN A 7 -5.006 4.210 -4.503 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.596 6.472 -2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.688 4.475 -3.682 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.922 5.679 -2.430 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.235 6.335 -5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.867 6.297 -4.678 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.765 7.507 -2.267 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.187 9.170 -2.418 1.00 0.00 H new ATOM 128 N ALA A 8 -6.256 4.535 -0.882 1.00 0.00 N ATOM 129 CA ALA A 8 -6.026 3.619 0.229 1.00 0.00 C ATOM 130 C ALA A 8 -6.697 2.272 -0.018 1.00 0.00 C ATOM 131 O ALA A 8 -7.634 2.169 -0.810 1.00 0.00 O ATOM 132 CB ALA A 8 -6.530 4.231 1.528 1.00 0.00 C ATOM 0 H ALA A 8 -6.996 5.217 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.952 3.449 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.353 3.537 2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.001 5.164 1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.598 4.430 1.446 1.00 0.00 H new ATOM 138 N CYS A 9 -6.209 1.241 0.667 1.00 0.00 N ATOM 139 CA CYS A 9 -6.761 -0.102 0.523 1.00 0.00 C ATOM 140 C CYS A 9 -8.198 -0.159 1.029 1.00 0.00 C ATOM 141 O CYS A 9 -8.999 -0.964 0.557 1.00 0.00 O ATOM 142 CB CYS A 9 -5.904 -1.113 1.288 1.00 0.00 C ATOM 143 SG CYS A 9 -6.126 -2.837 0.743 1.00 0.00 S ATOM 0 H CYS A 9 -5.434 1.310 1.326 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.756 -0.355 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.854 -0.841 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.141 -1.045 2.350 1.00 0.00 H new ATOM 148 N TRP A 10 -8.519 0.703 1.987 1.00 0.00 N ATOM 149 CA TRP A 10 -9.867 0.748 2.550 1.00 0.00 C ATOM 150 C TRP A 10 -10.766 1.649 1.711 1.00 0.00 C ATOM 151 O TRP A 10 -11.971 1.417 1.605 1.00 0.00 O ATOM 152 CB TRP A 10 -9.855 1.241 4.008 1.00 0.00 C ATOM 153 CG TRP A 10 -8.547 1.808 4.463 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.395 1.131 4.743 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.273 3.182 4.692 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.416 2.017 5.133 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.936 3.286 5.108 1.00 0.00 C ATOM 158 CE3 TRP A 10 -9.040 4.332 4.580 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.349 4.512 5.415 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.465 5.550 4.881 1.00 0.00 C ATOM 161 CH2 TRP A 10 -7.127 5.634 5.295 1.00 0.00 C ATOM 0 H TRP A 10 -7.869 1.378 2.390 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.260 -0.269 2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.627 2.001 4.127 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.123 0.410 4.661 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.270 0.061 4.670 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.462 1.771 5.397 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.071 4.275 4.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.320 4.576 5.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.054 6.452 4.797 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.702 6.600 5.523 1.00 0.00 H new ATOM 172 N SER A 11 -10.171 2.677 1.114 1.00 0.00 N ATOM 173 CA SER A 11 -10.915 3.614 0.282 1.00 0.00 C ATOM 174 C SER A 11 -11.616 2.891 -0.865 1.00 0.00 C ATOM 175 O SER A 11 -12.659 3.335 -1.346 1.00 0.00 O ATOM 176 CB SER A 11 -9.976 4.688 -0.273 1.00 0.00 C ATOM 177 OG SER A 11 -10.080 5.889 0.471 1.00 0.00 O ATOM 0 H SER A 11 -9.175 2.882 1.192 1.00 0.00 H new ATOM 0 HA SER A 11 -11.675 4.088 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.948 4.327 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.217 4.882 -1.318 1.00 0.00 H new ATOM 0 HG SER A 11 -9.469 6.559 0.098 1.00 0.00 H new ATOM 183 N HIS A 12 -11.037 1.774 -1.300 1.00 0.00 N ATOM 184 CA HIS A 12 -11.608 0.991 -2.391 1.00 0.00 C ATOM 185 C HIS A 12 -12.187 -0.332 -1.889 1.00 0.00 C ATOM 186 O HIS A 12 -12.644 -1.156 -2.682 1.00 0.00 O ATOM 187 CB HIS A 12 -10.547 0.722 -3.459 1.00 0.00 C ATOM 188 CG HIS A 12 -10.342 1.867 -4.401 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.385 1.731 -5.773 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.093 3.177 -4.163 1.00 0.00 C ATOM 191 CE1 HIS A 12 -10.170 2.906 -6.337 1.00 0.00 C ATOM 192 NE2 HIS A 12 -9.991 3.800 -5.382 1.00 0.00 N ATOM 0 H HIS A 12 -10.174 1.392 -0.914 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.421 1.572 -2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.601 0.491 -2.969 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.834 -0.161 -4.030 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.556 0.859 -6.274 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.993 3.644 -3.194 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.145 3.102 -7.399 1.00 0.00 H new ATOM 201 N SER A 13 -12.170 -0.532 -0.573 1.00 0.00 N ATOM 202 CA SER A 13 -12.698 -1.756 0.021 1.00 0.00 C ATOM 203 C SER A 13 -11.921 -2.979 -0.457 1.00 0.00 C ATOM 204 O SER A 13 -12.368 -3.700 -1.350 1.00 0.00 O ATOM 205 CB SER A 13 -14.181 -1.915 -0.320 1.00 0.00 C ATOM 206 OG SER A 13 -14.887 -2.526 0.746 1.00 0.00 O ATOM 0 H SER A 13 -11.797 0.137 0.100 1.00 0.00 H new ATOM 0 HA SER A 13 -12.585 -1.679 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.615 -0.938 -0.535 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.287 -2.517 -1.223 1.00 0.00 H new ATOM 0 HG SER A 13 -15.832 -2.615 0.504 1.00 0.00 H new ATOM 212 N GLY A 14 -10.759 -3.210 0.144 1.00 0.00 N ATOM 213 CA GLY A 14 -9.939 -4.347 -0.231 1.00 0.00 C ATOM 214 C GLY A 14 -9.300 -5.018 0.969 1.00 0.00 C ATOM 215 O GLY A 14 -9.729 -4.813 2.104 1.00 0.00 O ATOM 0 H GLY A 14 -10.370 -2.629 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.551 -5.073 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.159 -4.019 -0.918 1.00 0.00 H new ATOM 219 N VAL A 15 -8.271 -5.821 0.717 1.00 0.00 N ATOM 220 CA VAL A 15 -7.571 -6.524 1.786 1.00 0.00 C ATOM 221 C VAL A 15 -6.066 -6.535 1.545 1.00 0.00 C ATOM 222 O VAL A 15 -5.609 -6.394 0.413 1.00 0.00 O ATOM 223 CB VAL A 15 -8.067 -7.975 1.924 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.479 -8.626 3.167 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.587 -8.020 1.958 1.00 0.00 C ATOM 0 H VAL A 15 -7.904 -6.001 -0.217 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.784 -5.985 2.709 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.730 -8.538 1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.841 -9.651 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.391 -8.630 3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.782 -8.064 4.050 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.918 -9.054 2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.949 -7.441 2.807 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.984 -7.598 1.035 1.00 0.00 H new ATOM 235 N CYS A 16 -5.300 -6.710 2.618 1.00 0.00 N ATOM 236 CA CYS A 16 -3.846 -6.745 2.526 1.00 0.00 C ATOM 237 C CYS A 16 -3.323 -8.138 2.858 1.00 0.00 C ATOM 238 O CYS A 16 -3.308 -8.546 4.018 1.00 0.00 O ATOM 239 CB CYS A 16 -3.225 -5.716 3.471 1.00 0.00 C ATOM 240 SG CYS A 16 -3.276 -4.005 2.845 1.00 0.00 S ATOM 0 H CYS A 16 -5.664 -6.830 3.563 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.563 -6.498 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.745 -5.757 4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.187 -5.992 3.660 1.00 0.00 H new ATOM 245 N ARG A 17 -2.900 -8.863 1.830 1.00 0.00 N ATOM 246 CA ARG A 17 -2.382 -10.215 2.011 1.00 0.00 C ATOM 247 C ARG A 17 -0.883 -10.269 1.740 1.00 0.00 C ATOM 248 O ARG A 17 -0.335 -9.420 1.037 1.00 0.00 O ATOM 249 CB ARG A 17 -3.111 -11.192 1.085 1.00 0.00 C ATOM 250 CG ARG A 17 -4.620 -11.008 1.071 1.00 0.00 C ATOM 251 CD ARG A 17 -5.316 -12.036 1.949 1.00 0.00 C ATOM 252 NE ARG A 17 -4.811 -12.015 3.321 1.00 0.00 N ATOM 253 CZ ARG A 17 -4.964 -13.019 4.182 1.00 0.00 C ATOM 254 NH1 ARG A 17 -5.607 -14.122 3.819 1.00 0.00 N ATOM 255 NH2 ARG A 17 -4.472 -12.919 5.409 1.00 0.00 N ATOM 0 H ARG A 17 -2.905 -8.539 0.863 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.556 -10.504 3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.729 -11.072 0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.881 -12.212 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.868 -10.005 1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.988 -11.093 0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.389 -11.842 1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.174 -13.030 1.525 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.313 -11.183 3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.987 -14.204 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.721 -14.888 4.483 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.977 -12.074 5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.589 -13.688 6.069 1.00 0.00 H new ATOM 269 N ASP A 18 -0.224 -11.279 2.302 1.00 0.00 N ATOM 270 CA ASP A 18 1.210 -11.453 2.127 1.00 0.00 C ATOM 271 C ASP A 18 1.579 -11.467 0.648 1.00 0.00 C ATOM 272 O ASP A 18 0.935 -12.136 -0.159 1.00 0.00 O ATOM 273 CB ASP A 18 1.672 -12.749 2.797 1.00 0.00 C ATOM 274 CG ASP A 18 2.839 -12.528 3.740 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.696 -11.719 4.681 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.894 -13.164 3.538 1.00 0.00 O ATOM 0 H ASP A 18 -0.665 -11.991 2.884 1.00 0.00 H new ATOM 0 HA ASP A 18 1.715 -10.610 2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.840 -13.186 3.349 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.959 -13.469 2.030 1.00 0.00 H new ATOM 281 N LYS A 19 2.616 -10.719 0.306 1.00 0.00 N ATOM 282 CA LYS A 19 3.080 -10.631 -1.075 1.00 0.00 C ATOM 283 C LYS A 19 3.345 -12.014 -1.666 1.00 0.00 C ATOM 284 O LYS A 19 3.312 -12.193 -2.883 1.00 0.00 O ATOM 285 CB LYS A 19 4.349 -9.781 -1.153 1.00 0.00 C ATOM 286 CG LYS A 19 5.408 -10.173 -0.134 1.00 0.00 C ATOM 287 CD LYS A 19 6.753 -10.430 -0.794 1.00 0.00 C ATOM 288 CE LYS A 19 7.693 -9.248 -0.621 1.00 0.00 C ATOM 289 NZ LYS A 19 7.551 -8.260 -1.726 1.00 0.00 N ATOM 0 H LYS A 19 3.156 -10.161 0.967 1.00 0.00 H new ATOM 0 HA LYS A 19 2.291 -10.159 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.772 -9.865 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.085 -8.734 -1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.511 -9.380 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.087 -11.068 0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.206 -11.323 -0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.607 -10.628 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.490 -8.759 0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.722 -9.605 -0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.209 -7.469 -1.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.769 -8.720 -2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.576 -7.900 -1.747 1.00 0.00 H new ATOM 303 N SER A 20 3.610 -12.989 -0.801 1.00 0.00 N ATOM 304 CA SER A 20 3.882 -14.350 -1.249 1.00 0.00 C ATOM 305 C SER A 20 2.614 -15.204 -1.248 1.00 0.00 C ATOM 306 O SER A 20 2.684 -16.429 -1.346 1.00 0.00 O ATOM 307 CB SER A 20 4.945 -14.996 -0.358 1.00 0.00 C ATOM 308 OG SER A 20 5.950 -15.625 -1.135 1.00 0.00 O ATOM 0 H SER A 20 3.642 -12.862 0.211 1.00 0.00 H new ATOM 0 HA SER A 20 4.251 -14.295 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.397 -14.238 0.282 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.477 -15.729 0.299 1.00 0.00 H new ATOM 0 HG SER A 20 6.618 -16.028 -0.542 1.00 0.00 H new ATOM 314 N GLU A 21 1.457 -14.556 -1.137 1.00 0.00 N ATOM 315 CA GLU A 21 0.193 -15.247 -1.125 1.00 0.00 C ATOM 316 C GLU A 21 -0.350 -15.387 -2.540 1.00 0.00 C ATOM 317 O GLU A 21 -0.353 -14.434 -3.319 1.00 0.00 O ATOM 318 CB GLU A 21 -0.791 -14.486 -0.243 1.00 0.00 C ATOM 319 CG GLU A 21 -2.195 -15.024 -0.322 1.00 0.00 C ATOM 320 CD GLU A 21 -2.923 -14.974 1.009 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.408 -14.327 1.945 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.010 -15.582 1.113 1.00 0.00 O ATOM 0 H GLU A 21 1.381 -13.542 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 21 0.334 -16.249 -0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.450 -14.528 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.794 -13.436 -0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.757 -14.451 -1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.164 -16.055 -0.675 1.00 0.00 H new ATOM 329 N ARG A 22 -0.802 -16.586 -2.860 1.00 0.00 N ATOM 330 CA ARG A 22 -1.347 -16.879 -4.182 1.00 0.00 C ATOM 331 C ARG A 22 -2.823 -16.497 -4.280 1.00 0.00 C ATOM 332 O ARG A 22 -3.383 -16.429 -5.374 1.00 0.00 O ATOM 333 CB ARG A 22 -1.166 -18.363 -4.505 1.00 0.00 C ATOM 334 CG ARG A 22 -0.131 -18.625 -5.587 1.00 0.00 C ATOM 335 CD ARG A 22 -0.751 -19.268 -6.820 1.00 0.00 C ATOM 336 NE ARG A 22 -0.500 -18.488 -8.030 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.205 -17.414 -8.380 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.199 -16.984 -7.613 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.913 -16.767 -9.499 1.00 0.00 N ATOM 0 H ARG A 22 -0.804 -17.381 -2.220 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.800 -16.280 -4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.873 -18.891 -3.598 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.123 -18.778 -4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.346 -17.686 -5.868 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.650 -19.275 -5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.348 -20.273 -6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.826 -19.372 -6.673 1.00 0.00 H new ATOM 0 HE ARG A 22 0.260 -18.784 -8.643 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.427 -17.477 -6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.735 -16.161 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.149 -17.092 -10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.452 -15.944 -9.768 1.00 0.00 H new ATOM 353 N ASN A 23 -3.449 -16.249 -3.136 1.00 0.00 N ATOM 354 CA ASN A 23 -4.858 -15.874 -3.100 1.00 0.00 C ATOM 355 C ASN A 23 -5.010 -14.364 -2.947 1.00 0.00 C ATOM 356 O ASN A 23 -5.862 -13.887 -2.197 1.00 0.00 O ATOM 357 CB ASN A 23 -5.571 -16.596 -1.954 1.00 0.00 C ATOM 358 CG ASN A 23 -6.842 -17.285 -2.407 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.952 -17.719 -3.553 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.812 -17.389 -1.506 1.00 0.00 N ATOM 0 H ASN A 23 -3.003 -16.301 -2.220 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.316 -16.173 -4.043 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.897 -17.333 -1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.810 -15.878 -1.169 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.691 -17.843 -1.753 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.678 -17.015 -0.567 1.00 0.00 H new ATOM 367 N CYS A 24 -4.175 -13.619 -3.662 1.00 0.00 N ATOM 368 CA CYS A 24 -4.209 -12.162 -3.608 1.00 0.00 C ATOM 369 C CYS A 24 -4.094 -11.566 -5.008 1.00 0.00 C ATOM 370 O CYS A 24 -3.077 -11.733 -5.681 1.00 0.00 O ATOM 371 CB CYS A 24 -3.075 -11.646 -2.717 1.00 0.00 C ATOM 372 SG CYS A 24 -2.974 -9.830 -2.599 1.00 0.00 S ATOM 0 H CYS A 24 -3.465 -14.001 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.164 -11.853 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.202 -12.056 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.128 -12.026 -3.100 1.00 0.00 H new ATOM 377 N LYS A 25 -5.145 -10.874 -5.440 1.00 0.00 N ATOM 378 CA LYS A 25 -5.165 -10.250 -6.760 1.00 0.00 C ATOM 379 C LYS A 25 -4.966 -8.739 -6.648 1.00 0.00 C ATOM 380 O LYS A 25 -5.907 -8.004 -6.343 1.00 0.00 O ATOM 381 CB LYS A 25 -6.489 -10.551 -7.467 1.00 0.00 C ATOM 382 CG LYS A 25 -6.448 -11.805 -8.326 1.00 0.00 C ATOM 383 CD LYS A 25 -6.930 -11.528 -9.742 1.00 0.00 C ATOM 384 CE LYS A 25 -5.790 -11.082 -10.645 1.00 0.00 C ATOM 385 NZ LYS A 25 -5.559 -12.040 -11.761 1.00 0.00 N ATOM 0 H LYS A 25 -5.995 -10.731 -4.894 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.345 -10.665 -7.346 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.275 -10.658 -6.719 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.759 -9.700 -8.093 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.430 -12.193 -8.357 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.070 -12.577 -7.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.390 -12.427 -10.153 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.700 -10.757 -9.720 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.014 -10.096 -11.053 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.878 -10.983 -10.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.775 -11.700 -12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.320 -12.975 -11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.421 -12.115 -12.338 1.00 0.00 H new ATOM 399 N PRO A 26 -3.732 -8.253 -6.885 1.00 0.00 N ATOM 400 CA PRO A 26 -3.419 -6.823 -6.801 1.00 0.00 C ATOM 401 C PRO A 26 -4.391 -5.962 -7.599 1.00 0.00 C ATOM 402 O PRO A 26 -4.612 -6.194 -8.787 1.00 0.00 O ATOM 403 CB PRO A 26 -2.014 -6.731 -7.398 1.00 0.00 C ATOM 404 CG PRO A 26 -1.414 -8.072 -7.158 1.00 0.00 C ATOM 405 CD PRO A 26 -2.548 -9.056 -7.248 1.00 0.00 C ATOM 0 HA PRO A 26 -3.490 -6.454 -5.778 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.050 -6.498 -8.462 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.431 -5.945 -6.919 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.645 -8.294 -7.898 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.936 -8.116 -6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.638 -9.473 -8.251 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.407 -9.894 -6.566 1.00 0.00 H new ATOM 413 N MET A 27 -4.965 -4.962 -6.938 1.00 0.00 N ATOM 414 CA MET A 27 -5.909 -4.060 -7.584 1.00 0.00 C ATOM 415 C MET A 27 -5.303 -2.669 -7.739 1.00 0.00 C ATOM 416 O MET A 27 -4.640 -2.166 -6.833 1.00 0.00 O ATOM 417 CB MET A 27 -7.208 -3.981 -6.778 1.00 0.00 C ATOM 418 CG MET A 27 -8.373 -4.708 -7.430 1.00 0.00 C ATOM 419 SD MET A 27 -8.863 -3.966 -8.998 1.00 0.00 S ATOM 420 CE MET A 27 -10.159 -5.090 -9.514 1.00 0.00 C ATOM 0 H MET A 27 -4.792 -4.756 -5.954 1.00 0.00 H new ATOM 0 HA MET A 27 -6.134 -4.453 -8.575 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.037 -4.401 -5.787 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.476 -2.934 -6.638 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.100 -5.750 -7.595 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.224 -4.706 -6.749 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.527 -4.795 -10.497 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.762 -6.104 -9.565 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.977 -5.056 -8.795 1.00 0.00 H new ATOM 430 N ALA A 28 -5.531 -2.054 -8.894 1.00 0.00 N ATOM 431 CA ALA A 28 -5.004 -0.723 -9.166 1.00 0.00 C ATOM 432 C ALA A 28 -5.763 0.339 -8.381 1.00 0.00 C ATOM 433 O ALA A 28 -6.618 0.024 -7.553 1.00 0.00 O ATOM 434 CB ALA A 28 -5.065 -0.428 -10.658 1.00 0.00 C ATOM 0 H ALA A 28 -6.077 -2.456 -9.656 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.963 -0.697 -8.844 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.668 0.569 -10.848 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.470 -1.164 -11.199 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.100 -0.478 -10.997 1.00 0.00 H new ATOM 440 N TRP A 29 -5.450 1.602 -8.656 1.00 0.00 N ATOM 441 CA TRP A 29 -6.098 2.726 -7.990 1.00 0.00 C ATOM 442 C TRP A 29 -6.209 2.500 -6.483 1.00 0.00 C ATOM 443 O TRP A 29 -7.139 2.986 -5.842 1.00 0.00 O ATOM 444 CB TRP A 29 -7.484 2.967 -8.586 1.00 0.00 C ATOM 445 CG TRP A 29 -7.607 2.548 -10.022 1.00 0.00 C ATOM 446 CD1 TRP A 29 -8.365 1.527 -10.517 1.00 0.00 C ATOM 447 CD2 TRP A 29 -6.948 3.141 -11.146 1.00 0.00 C ATOM 448 NE1 TRP A 29 -8.219 1.450 -11.881 1.00 0.00 N ATOM 449 CE2 TRP A 29 -7.354 2.430 -12.291 1.00 0.00 C ATOM 450 CE3 TRP A 29 -6.054 4.207 -11.297 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -6.896 2.749 -13.568 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -5.601 4.522 -12.564 1.00 0.00 C ATOM 453 CH2 TRP A 29 -6.024 3.796 -13.685 1.00 0.00 C ATOM 0 H TRP A 29 -4.745 1.873 -9.342 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.478 3.608 -8.152 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.223 2.426 -7.995 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -7.725 4.027 -8.505 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.988 0.875 -9.923 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -8.680 0.773 -12.489 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.724 4.773 -10.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -7.218 2.190 -14.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.909 5.342 -12.692 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -5.654 4.069 -14.662 1.00 0.00 H new ATOM 464 N THR A 30 -5.253 1.763 -5.923 1.00 0.00 N ATOM 465 CA THR A 30 -5.251 1.481 -4.493 1.00 0.00 C ATOM 466 C THR A 30 -3.959 0.790 -4.069 1.00 0.00 C ATOM 467 O THR A 30 -3.355 0.047 -4.842 1.00 0.00 O ATOM 468 CB THR A 30 -6.453 0.614 -4.116 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.527 0.446 -2.712 1.00 0.00 O ATOM 470 CG2 THR A 30 -6.421 -0.763 -4.742 1.00 0.00 C ATOM 0 H THR A 30 -4.473 1.352 -6.437 1.00 0.00 H new ATOM 0 HA THR A 30 -5.320 2.433 -3.967 1.00 0.00 H new ATOM 0 HB THR A 30 -7.324 1.147 -4.498 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.986 1.215 -2.314 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.303 -1.324 -4.432 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.414 -0.669 -5.828 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.524 -1.290 -4.417 1.00 0.00 H new ATOM 478 N TYR A 31 -3.546 1.040 -2.831 1.00 0.00 N ATOM 479 CA TYR A 31 -2.330 0.445 -2.290 1.00 0.00 C ATOM 480 C TYR A 31 -2.559 -0.030 -0.859 1.00 0.00 C ATOM 481 O TYR A 31 -3.609 0.231 -0.272 1.00 0.00 O ATOM 482 CB TYR A 31 -1.180 1.455 -2.327 1.00 0.00 C ATOM 483 CG TYR A 31 -1.478 2.741 -1.591 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.421 2.798 -0.204 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.815 3.897 -2.281 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.692 3.972 0.473 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.087 5.075 -1.611 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.024 5.107 -0.235 1.00 0.00 C ATOM 489 OH TYR A 31 -2.293 6.277 0.436 1.00 0.00 O ATOM 0 H TYR A 31 -4.038 1.653 -2.181 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.065 -0.414 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.291 0.996 -1.894 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.945 1.687 -3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.161 1.911 0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.866 3.876 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.644 4.000 1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.348 5.966 -2.163 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.509 6.982 -0.209 1.00 0.00 H new ATOM 499 N CYS A 32 -1.577 -0.730 -0.302 1.00 0.00 N ATOM 500 CA CYS A 32 -1.684 -1.240 1.060 1.00 0.00 C ATOM 501 C CYS A 32 -0.936 -0.345 2.040 1.00 0.00 C ATOM 502 O CYS A 32 -0.069 0.437 1.650 1.00 0.00 O ATOM 503 CB CYS A 32 -1.151 -2.671 1.138 1.00 0.00 C ATOM 504 SG CYS A 32 -1.322 -3.457 2.773 1.00 0.00 S ATOM 0 H CYS A 32 -0.700 -0.957 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.738 -1.242 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.674 -3.280 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.097 -2.668 0.860 1.00 0.00 H new ATOM 509 N GLU A 33 -1.289 -0.464 3.312 1.00 0.00 N ATOM 510 CA GLU A 33 -0.666 0.334 4.364 1.00 0.00 C ATOM 511 C GLU A 33 0.771 -0.110 4.624 1.00 0.00 C ATOM 512 O GLU A 33 1.640 0.710 4.916 1.00 0.00 O ATOM 513 CB GLU A 33 -1.481 0.237 5.654 1.00 0.00 C ATOM 514 CG GLU A 33 -1.398 1.482 6.521 1.00 0.00 C ATOM 515 CD GLU A 33 -1.238 1.157 7.994 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.105 0.443 8.542 1.00 0.00 O ATOM 517 OE2 GLU A 33 -0.247 1.616 8.600 1.00 0.00 O ATOM 0 H GLU A 33 -2.007 -1.108 3.644 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.645 1.370 4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.525 0.049 5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.133 -0.621 6.230 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.556 2.093 6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.299 2.079 6.380 1.00 0.00 H new ATOM 524 N ASN A 34 1.014 -1.413 4.520 1.00 0.00 N ATOM 525 CA ASN A 34 2.345 -1.962 4.748 1.00 0.00 C ATOM 526 C ASN A 34 3.150 -1.995 3.453 1.00 0.00 C ATOM 527 O ASN A 34 2.586 -2.088 2.363 1.00 0.00 O ATOM 528 CB ASN A 34 2.238 -3.371 5.332 1.00 0.00 C ATOM 529 CG ASN A 34 3.584 -3.927 5.751 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.884 -5.141 5.308 1.00 0.00 O flip ATOM 531 ND2 ASN A 34 4.344 -3.273 6.464 1.00 0.00 N flip ATOM 0 H ASN A 34 0.307 -2.107 4.279 1.00 0.00 H new ATOM 0 HA ASN A 34 2.863 -1.317 5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.571 -3.354 6.194 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.788 -4.034 4.593 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.071 -2.343 6.781 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.247 -3.661 6.738 1.00 0.00 H new ATOM 538 N ARG A 35 4.471 -1.912 3.581 1.00 0.00 N ATOM 539 CA ARG A 35 5.353 -1.926 2.423 1.00 0.00 C ATOM 540 C ARG A 35 5.777 -3.348 2.056 1.00 0.00 C ATOM 541 O ARG A 35 6.698 -3.543 1.262 1.00 0.00 O ATOM 542 CB ARG A 35 6.587 -1.066 2.703 1.00 0.00 C ATOM 543 CG ARG A 35 6.667 0.180 1.838 1.00 0.00 C ATOM 544 CD ARG A 35 8.091 0.703 1.742 1.00 0.00 C ATOM 545 NE ARG A 35 8.439 1.550 2.881 1.00 0.00 N ATOM 546 CZ ARG A 35 7.999 2.795 3.041 1.00 0.00 C ATOM 547 NH1 ARG A 35 7.196 3.344 2.138 1.00 0.00 N ATOM 548 NH2 ARG A 35 8.361 3.495 4.108 1.00 0.00 N ATOM 0 H ARG A 35 4.953 -1.834 4.477 1.00 0.00 H new ATOM 0 HA ARG A 35 4.804 -1.515 1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.583 -0.771 3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.482 -1.667 2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.293 -0.045 0.839 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.022 0.954 2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.783 -0.137 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.208 1.270 0.819 1.00 0.00 H new ATOM 0 HE ARG A 35 9.056 1.164 3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.913 2.811 1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.862 4.299 2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.977 3.079 4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.023 4.450 4.230 1.00 0.00 H new ATOM 562 N ASN A 36 5.104 -4.340 2.632 1.00 0.00 N ATOM 563 CA ASN A 36 5.418 -5.737 2.356 1.00 0.00 C ATOM 564 C ASN A 36 4.169 -6.510 1.937 1.00 0.00 C ATOM 565 O ASN A 36 4.264 -7.592 1.357 1.00 0.00 O ATOM 566 CB ASN A 36 6.047 -6.393 3.586 1.00 0.00 C ATOM 567 CG ASN A 36 7.065 -7.455 3.219 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.994 -8.590 3.691 1.00 0.00 O ATOM 569 ND2 ASN A 36 8.020 -7.090 2.372 1.00 0.00 N ATOM 0 H ASN A 36 4.339 -4.202 3.292 1.00 0.00 H new ATOM 0 HA ASN A 36 6.131 -5.763 1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.528 -5.628 4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.263 -6.841 4.196 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.733 -7.761 2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.040 -6.138 2.006 1.00 0.00 H new ATOM 576 N GLN A 37 3.001 -5.951 2.236 1.00 0.00 N ATOM 577 CA GLN A 37 1.738 -6.585 1.896 1.00 0.00 C ATOM 578 C GLN A 37 1.099 -5.907 0.687 1.00 0.00 C ATOM 579 O GLN A 37 1.265 -4.704 0.480 1.00 0.00 O ATOM 580 CB GLN A 37 0.791 -6.522 3.095 1.00 0.00 C ATOM 581 CG GLN A 37 -0.009 -7.795 3.303 1.00 0.00 C ATOM 582 CD GLN A 37 -0.686 -7.843 4.660 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.913 -6.811 5.290 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.009 -9.048 5.116 1.00 0.00 N ATOM 0 H GLN A 37 2.906 -5.056 2.715 1.00 0.00 H new ATOM 0 HA GLN A 37 1.929 -7.627 1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.370 -6.315 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.103 -5.688 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.764 -7.877 2.521 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.652 -8.656 3.200 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.801 -9.877 4.559 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.465 -9.145 6.023 1.00 0.00 H new ATOM 593 N LYS A 38 0.370 -6.682 -0.110 1.00 0.00 N ATOM 594 CA LYS A 38 -0.287 -6.147 -1.298 1.00 0.00 C ATOM 595 C LYS A 38 -1.785 -5.986 -1.065 1.00 0.00 C ATOM 596 O LYS A 38 -2.405 -6.791 -0.370 1.00 0.00 O ATOM 597 CB LYS A 38 -0.050 -7.050 -2.519 1.00 0.00 C ATOM 598 CG LYS A 38 0.821 -8.266 -2.239 1.00 0.00 C ATOM 599 CD LYS A 38 1.349 -8.878 -3.529 1.00 0.00 C ATOM 600 CE LYS A 38 0.660 -10.196 -3.847 1.00 0.00 C ATOM 601 NZ LYS A 38 0.104 -10.212 -5.228 1.00 0.00 N ATOM 0 H LYS A 38 0.219 -7.679 0.044 1.00 0.00 H new ATOM 0 HA LYS A 38 0.149 -5.168 -1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.014 -7.388 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.414 -6.459 -3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.657 -7.978 -1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.244 -9.011 -1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.197 -8.180 -4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.423 -9.040 -3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.371 -11.014 -3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.143 -10.368 -3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.219 -11.161 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.907 -9.968 -5.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.611 -9.518 -5.814 1.00 0.00 H new ATOM 615 N CYS A 39 -2.362 -4.948 -1.660 1.00 0.00 N ATOM 616 CA CYS A 39 -3.788 -4.690 -1.526 1.00 0.00 C ATOM 617 C CYS A 39 -4.551 -5.300 -2.694 1.00 0.00 C ATOM 618 O CYS A 39 -4.578 -4.746 -3.793 1.00 0.00 O ATOM 619 CB CYS A 39 -4.058 -3.188 -1.446 1.00 0.00 C ATOM 620 SG CYS A 39 -5.818 -2.758 -1.262 1.00 0.00 S ATOM 0 H CYS A 39 -1.863 -4.273 -2.239 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.134 -5.154 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.504 -2.774 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.671 -2.712 -2.347 1.00 0.00 H new ATOM 625 N CYS A 40 -5.164 -6.448 -2.443 1.00 0.00 N ATOM 626 CA CYS A 40 -5.925 -7.149 -3.468 1.00 0.00 C ATOM 627 C CYS A 40 -7.420 -6.905 -3.307 1.00 0.00 C ATOM 628 O CYS A 40 -7.880 -6.462 -2.254 1.00 0.00 O ATOM 629 CB CYS A 40 -5.637 -8.659 -3.437 1.00 0.00 C ATOM 630 SG CYS A 40 -4.810 -9.277 -1.932 1.00 0.00 S ATOM 0 H CYS A 40 -5.149 -6.915 -1.536 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.609 -6.753 -4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.580 -9.192 -3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.018 -8.910 -4.298 1.00 0.00 H new ATOM 635 N GLU A 41 -8.173 -7.198 -4.361 1.00 0.00 N ATOM 636 CA GLU A 41 -9.620 -7.014 -4.344 1.00 0.00 C ATOM 637 C GLU A 41 -10.263 -7.862 -3.251 1.00 0.00 C ATOM 638 O GLU A 41 -10.792 -7.334 -2.272 1.00 0.00 O ATOM 639 CB GLU A 41 -10.217 -7.375 -5.704 1.00 0.00 C ATOM 640 CG GLU A 41 -11.379 -6.486 -6.114 1.00 0.00 C ATOM 641 CD GLU A 41 -12.278 -7.139 -7.146 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.766 -7.533 -8.214 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.493 -7.258 -6.884 1.00 0.00 O ATOM 0 H GLU A 41 -7.805 -7.564 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.826 -5.965 -4.133 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.437 -7.311 -6.462 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.554 -8.411 -5.680 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.968 -6.234 -5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.991 -5.550 -6.516 1.00 0.00 H new ATOM 650 N TYR A 42 -10.215 -9.178 -3.424 1.00 0.00 N ATOM 651 CA TYR A 42 -10.794 -10.100 -2.453 1.00 0.00 C ATOM 652 C TYR A 42 -9.708 -10.937 -1.785 1.00 0.00 C ATOM 653 O TYR A 42 -8.533 -10.815 -2.189 1.00 0.00 O ATOM 654 CB TYR A 42 -11.813 -11.015 -3.133 1.00 0.00 C ATOM 655 CG TYR A 42 -11.281 -11.704 -4.370 1.00 0.00 C ATOM 656 CD1 TYR A 42 -11.367 -11.100 -5.617 1.00 0.00 C ATOM 657 CD2 TYR A 42 -10.692 -12.959 -4.288 1.00 0.00 C ATOM 658 CE1 TYR A 42 -10.882 -11.727 -6.750 1.00 0.00 C ATOM 659 CE2 TYR A 42 -10.203 -13.593 -5.415 1.00 0.00 C ATOM 660 CZ TYR A 42 -10.301 -12.972 -6.643 1.00 0.00 C ATOM 661 OH TYR A 42 -9.816 -13.600 -7.767 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.043 -11.710 -0.862 1.00 0.00 O ATOM 0 H TYR A 42 -9.781 -9.631 -4.228 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.299 -9.512 -1.686 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.142 -11.771 -2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.691 -10.429 -3.404 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.820 -10.124 -5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.615 -13.448 -3.328 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.958 -11.244 -7.713 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.747 -14.569 -5.335 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.437 -14.469 -7.519 1.00 0.00 H new TER 672 TYR A 42