USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 HIS : no HD1:sc= -0.286 X(o=0.65,f=0.55) USER MOD Set 1.2: A 27 MET CE :methyl -160:sc= -0.25 (180deg=-0.678) USER MOD Set 1.3: A 30 THR OG1 : rot -69:sc= 1.19 USER MOD Single : A 1 ILE N :NH3+ -106:sc= -0.581 (180deg=-1.5!) USER MOD Single : A 2 MET 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 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 -54:sc= 0.572 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.177 K(o=-0.18,f=-7.9!) USER MOD Single : A 36 ASN : amide:sc= -2.4 X(o=-2.4,f=-2.4!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.737 F(o=-2.8,f=-0.74) USER MOD Single : A 38 LYS NZ :NH3+ -152:sc= 0.0113 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.289 11.131 1.055 1.00 0.00 N ATOM 2 CA ILE A 1 -3.201 11.658 2.104 1.00 0.00 C ATOM 3 C ILE A 1 -3.639 13.084 1.785 1.00 0.00 C ATOM 4 O ILE A 1 -3.019 13.766 0.968 1.00 0.00 O ATOM 5 CB ILE A 1 -2.531 11.642 3.491 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.195 12.387 3.445 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.330 10.210 3.966 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.290 13.827 3.898 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.798 10.440 0.468 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.957 11.915 0.458 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.473 10.669 1.505 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.074 11.005 2.120 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.184 12.151 4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.475 11.864 4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.808 12.360 2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.856 10.215 4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.296 9.710 4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.694 9.678 3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.306 14.293 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.986 14.366 3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.647 13.862 4.927 1.00 0.00 H new ATOM 22 N MET A 2 -4.710 13.529 2.434 1.00 0.00 N ATOM 23 CA MET A 2 -5.230 14.874 2.219 1.00 0.00 C ATOM 24 C MET A 2 -5.652 15.069 0.767 1.00 0.00 C ATOM 25 O MET A 2 -4.834 15.409 -0.088 1.00 0.00 O ATOM 26 CB MET A 2 -4.175 15.915 2.600 1.00 0.00 C ATOM 27 CG MET A 2 -4.764 17.221 3.106 1.00 0.00 C ATOM 28 SD MET A 2 -5.748 17.006 4.602 1.00 0.00 S ATOM 29 CE MET A 2 -5.672 18.655 5.299 1.00 0.00 C ATOM 0 H MET A 2 -5.235 12.978 3.113 1.00 0.00 H new ATOM 0 HA MET A 2 -6.107 15.004 2.853 1.00 0.00 H new ATOM 0 HB2 MET A 2 -3.525 15.497 3.369 1.00 0.00 H new ATOM 0 HB3 MET A 2 -3.549 16.121 1.731 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.957 17.926 3.305 1.00 0.00 H new ATOM 0 HG3 MET A 2 -5.386 17.661 2.327 1.00 0.00 H new ATOM 0 HE1 MET A 2 -6.236 18.682 6.231 1.00 0.00 H new ATOM 0 HE2 MET A 2 -4.633 18.919 5.496 1.00 0.00 H new ATOM 0 HE3 MET A 2 -6.101 19.368 4.595 1.00 0.00 H new ATOM 39 N PHE A 3 -6.934 14.850 0.493 1.00 0.00 N ATOM 40 CA PHE A 3 -7.466 15.002 -0.856 1.00 0.00 C ATOM 41 C PHE A 3 -6.775 14.045 -1.824 1.00 0.00 C ATOM 42 O PHE A 3 -5.685 14.329 -2.321 1.00 0.00 O ATOM 43 CB PHE A 3 -7.296 16.446 -1.335 1.00 0.00 C ATOM 44 CG PHE A 3 -8.596 17.183 -1.491 1.00 0.00 C ATOM 45 CD1 PHE A 3 -9.299 17.129 -2.684 1.00 0.00 C ATOM 46 CD2 PHE A 3 -9.114 17.929 -0.445 1.00 0.00 C ATOM 47 CE1 PHE A 3 -10.495 17.805 -2.829 1.00 0.00 C ATOM 48 CE2 PHE A 3 -10.309 18.608 -0.585 1.00 0.00 C ATOM 49 CZ PHE A 3 -11.001 18.546 -1.779 1.00 0.00 C ATOM 0 H PHE A 3 -7.624 14.566 1.188 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.528 14.759 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -6.666 16.983 -0.627 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -6.772 16.444 -2.291 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.908 16.552 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.577 17.980 0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.034 17.754 -3.763 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.702 19.187 0.238 1.00 0.00 H new ATOM 0 HZ PHE A 3 -11.935 19.076 -1.891 1.00 0.00 H new ATOM 59 N PHE A 4 -7.416 12.910 -2.085 1.00 0.00 N ATOM 60 CA PHE A 4 -6.864 11.912 -2.992 1.00 0.00 C ATOM 61 C PHE A 4 -7.934 10.909 -3.412 1.00 0.00 C ATOM 62 O PHE A 4 -8.689 10.407 -2.579 1.00 0.00 O ATOM 63 CB PHE A 4 -5.691 11.184 -2.331 1.00 0.00 C ATOM 64 CG PHE A 4 -4.359 11.517 -2.940 1.00 0.00 C ATOM 65 CD1 PHE A 4 -4.095 11.214 -4.266 1.00 0.00 C ATOM 66 CD2 PHE A 4 -3.372 12.131 -2.187 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.870 11.518 -4.829 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.145 12.439 -2.744 1.00 0.00 C ATOM 69 CZ PHE A 4 -1.894 12.132 -4.068 1.00 0.00 C ATOM 0 H PHE A 4 -8.318 12.659 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.505 12.425 -3.884 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.669 11.435 -1.270 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.855 10.109 -2.401 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.855 10.735 -4.866 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.563 12.372 -1.152 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.676 11.276 -5.863 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.384 12.918 -2.146 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.937 12.372 -4.507 1.00 0.00 H new ATOM 79 N GLU A 5 -7.996 10.627 -4.713 1.00 0.00 N ATOM 80 CA GLU A 5 -8.971 9.693 -5.258 1.00 0.00 C ATOM 81 C GLU A 5 -9.093 8.439 -4.394 1.00 0.00 C ATOM 82 O GLU A 5 -10.162 7.834 -4.307 1.00 0.00 O ATOM 83 CB GLU A 5 -8.587 9.302 -6.687 1.00 0.00 C ATOM 84 CG GLU A 5 -9.607 8.406 -7.368 1.00 0.00 C ATOM 85 CD GLU A 5 -9.627 8.584 -8.873 1.00 0.00 C ATOM 86 OE1 GLU A 5 -8.583 8.973 -9.439 1.00 0.00 O ATOM 87 OE2 GLU A 5 -10.685 8.335 -9.487 1.00 0.00 O ATOM 0 H GLU A 5 -7.376 11.038 -5.411 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.939 10.194 -5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.458 10.207 -7.280 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.623 8.793 -6.669 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.386 7.365 -7.132 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.598 8.620 -6.967 1.00 0.00 H new ATOM 94 N MET A 6 -7.991 8.055 -3.758 1.00 0.00 N ATOM 95 CA MET A 6 -7.974 6.874 -2.902 1.00 0.00 C ATOM 96 C MET A 6 -8.616 7.171 -1.550 1.00 0.00 C ATOM 97 O MET A 6 -9.066 8.289 -1.299 1.00 0.00 O ATOM 98 CB MET A 6 -6.538 6.385 -2.703 1.00 0.00 C ATOM 99 CG MET A 6 -5.887 5.877 -3.978 1.00 0.00 C ATOM 100 SD MET A 6 -4.090 5.789 -3.853 1.00 0.00 S ATOM 101 CE MET A 6 -3.777 4.190 -4.596 1.00 0.00 C ATOM 0 H MET A 6 -7.098 8.544 -3.819 1.00 0.00 H new ATOM 0 HA MET A 6 -8.553 6.091 -3.393 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.938 7.200 -2.298 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.534 5.587 -1.960 1.00 0.00 H new ATOM 0 HG2 MET A 6 -6.280 4.888 -4.213 1.00 0.00 H new ATOM 0 HG3 MET A 6 -6.158 6.532 -4.806 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.705 3.991 -4.592 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.292 3.417 -4.026 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.143 4.188 -5.623 1.00 0.00 H new ATOM 111 N GLN A 7 -8.648 6.162 -0.682 1.00 0.00 N ATOM 112 CA GLN A 7 -9.225 6.303 0.648 1.00 0.00 C ATOM 113 C GLN A 7 -9.398 4.939 1.309 1.00 0.00 C ATOM 114 O GLN A 7 -9.454 3.913 0.631 1.00 0.00 O ATOM 115 CB GLN A 7 -10.574 7.029 0.583 1.00 0.00 C ATOM 116 CG GLN A 7 -10.553 8.409 1.222 1.00 0.00 C ATOM 117 CD GLN A 7 -11.943 8.935 1.517 1.00 0.00 C ATOM 118 OE1 GLN A 7 -12.586 8.519 2.481 1.00 0.00 O ATOM 119 NE2 GLN A 7 -12.416 9.857 0.686 1.00 0.00 N ATOM 0 H GLN A 7 -8.278 5.233 -0.880 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.538 6.899 1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.876 7.125 -0.460 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.330 6.420 1.079 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.980 8.368 2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.038 9.105 0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.849 10.173 -0.101 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.346 10.249 0.835 1.00 0.00 H new ATOM 128 N ALA A 8 -9.481 4.935 2.636 1.00 0.00 N ATOM 129 CA ALA A 8 -9.647 3.696 3.387 1.00 0.00 C ATOM 130 C ALA A 8 -10.962 3.010 3.031 1.00 0.00 C ATOM 131 O ALA A 8 -11.835 3.608 2.402 1.00 0.00 O ATOM 132 CB ALA A 8 -9.582 3.974 4.881 1.00 0.00 C ATOM 0 H ALA A 8 -9.436 5.775 3.213 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.833 3.024 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.707 3.041 5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.615 4.413 5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.377 4.667 5.157 1.00 0.00 H new ATOM 138 N CYS A 9 -11.097 1.751 3.438 1.00 0.00 N ATOM 139 CA CYS A 9 -12.307 0.985 3.162 1.00 0.00 C ATOM 140 C CYS A 9 -13.188 0.875 4.405 1.00 0.00 C ATOM 141 O CYS A 9 -14.062 0.012 4.481 1.00 0.00 O ATOM 142 CB CYS A 9 -11.944 -0.413 2.657 1.00 0.00 C ATOM 143 SG CYS A 9 -11.078 -1.447 3.884 1.00 0.00 S ATOM 0 H CYS A 9 -10.384 1.241 3.959 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.869 1.513 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.856 -0.923 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.316 -0.316 1.772 1.00 0.00 H new ATOM 148 N TRP A 10 -12.953 1.753 5.378 1.00 0.00 N ATOM 149 CA TRP A 10 -13.725 1.749 6.612 1.00 0.00 C ATOM 150 C TRP A 10 -15.215 1.909 6.329 1.00 0.00 C ATOM 151 O TRP A 10 -16.056 1.381 7.056 1.00 0.00 O ATOM 152 CB TRP A 10 -13.248 2.868 7.542 1.00 0.00 C ATOM 153 CG TRP A 10 -11.756 2.956 7.652 1.00 0.00 C ATOM 154 CD1 TRP A 10 -10.996 4.088 7.588 1.00 0.00 C ATOM 155 CD2 TRP A 10 -10.842 1.868 7.845 1.00 0.00 C ATOM 156 NE1 TRP A 10 -9.665 3.772 7.727 1.00 0.00 N ATOM 157 CE2 TRP A 10 -9.546 2.415 7.887 1.00 0.00 C ATOM 158 CE3 TRP A 10 -10.994 0.486 7.986 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -8.411 1.628 8.065 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -9.867 -0.293 8.162 1.00 0.00 C ATOM 161 CH2 TRP A 10 -8.590 0.279 8.201 1.00 0.00 C ATOM 0 H TRP A 10 -12.234 2.475 5.333 1.00 0.00 H new ATOM 0 HA TRP A 10 -13.570 0.787 7.101 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.635 3.821 7.180 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -13.669 2.709 8.535 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.384 5.086 7.449 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.892 4.438 7.713 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.975 0.035 7.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.425 2.067 8.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.973 -1.362 8.271 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.729 -0.358 8.341 1.00 0.00 H new ATOM 172 N SER A 11 -15.534 2.642 5.268 1.00 0.00 N ATOM 173 CA SER A 11 -16.924 2.873 4.887 1.00 0.00 C ATOM 174 C SER A 11 -17.413 1.789 3.932 1.00 0.00 C ATOM 175 O SER A 11 -18.534 1.297 4.057 1.00 0.00 O ATOM 176 CB SER A 11 -17.075 4.249 4.238 1.00 0.00 C ATOM 177 OG SER A 11 -18.438 4.555 4.001 1.00 0.00 O ATOM 0 H SER A 11 -14.850 3.087 4.656 1.00 0.00 H new ATOM 0 HA SER A 11 -17.533 2.838 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 11 -16.636 5.009 4.884 1.00 0.00 H new ATOM 0 HB3 SER A 11 -16.525 4.273 3.297 1.00 0.00 H new ATOM 0 HG SER A 11 -18.507 5.441 3.587 1.00 0.00 H new ATOM 183 N HIS A 12 -16.564 1.423 2.977 1.00 0.00 N ATOM 184 CA HIS A 12 -16.909 0.396 2.000 1.00 0.00 C ATOM 185 C HIS A 12 -17.007 -0.976 2.662 1.00 0.00 C ATOM 186 O HIS A 12 -17.706 -1.863 2.171 1.00 0.00 O ATOM 187 CB HIS A 12 -15.871 0.362 0.877 1.00 0.00 C ATOM 188 CG HIS A 12 -16.470 0.197 -0.485 1.00 0.00 C ATOM 189 ND1 HIS A 12 -15.724 0.225 -1.645 1.00 0.00 N ATOM 190 CD2 HIS A 12 -17.754 0.000 -0.872 1.00 0.00 C ATOM 191 CE1 HIS A 12 -16.522 0.054 -2.684 1.00 0.00 C ATOM 192 NE2 HIS A 12 -17.757 -0.086 -2.242 1.00 0.00 N ATOM 0 H HIS A 12 -15.633 1.822 2.859 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.883 0.644 1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -15.291 1.285 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -15.175 -0.457 1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -18.614 -0.075 -0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -16.215 0.032 -3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -18.581 -0.234 -2.824 1.00 0.00 H new ATOM 201 N SER A 13 -16.303 -1.144 3.778 1.00 0.00 N ATOM 202 CA SER A 13 -16.311 -2.408 4.506 1.00 0.00 C ATOM 203 C SER A 13 -15.695 -3.523 3.668 1.00 0.00 C ATOM 204 O SER A 13 -16.198 -3.858 2.595 1.00 0.00 O ATOM 205 CB SER A 13 -17.739 -2.785 4.905 1.00 0.00 C ATOM 206 OG SER A 13 -17.751 -3.930 5.740 1.00 0.00 O ATOM 0 H SER A 13 -15.720 -0.420 4.198 1.00 0.00 H new ATOM 0 HA SER A 13 -15.712 -2.281 5.407 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.208 -1.948 5.423 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.331 -2.978 4.010 1.00 0.00 H new ATOM 0 HG SER A 13 -18.675 -4.149 5.982 1.00 0.00 H new ATOM 212 N GLY A 14 -14.602 -4.093 4.165 1.00 0.00 N ATOM 213 CA GLY A 14 -13.934 -5.165 3.450 1.00 0.00 C ATOM 214 C GLY A 14 -13.171 -6.091 4.376 1.00 0.00 C ATOM 215 O GLY A 14 -13.469 -6.172 5.568 1.00 0.00 O ATOM 0 H GLY A 14 -14.167 -3.832 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.672 -5.741 2.892 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.246 -4.738 2.721 1.00 0.00 H new ATOM 219 N VAL A 15 -12.185 -6.793 3.827 1.00 0.00 N ATOM 220 CA VAL A 15 -11.377 -7.718 4.610 1.00 0.00 C ATOM 221 C VAL A 15 -9.890 -7.442 4.421 1.00 0.00 C ATOM 222 O VAL A 15 -9.270 -7.943 3.483 1.00 0.00 O ATOM 223 CB VAL A 15 -11.668 -9.183 4.228 1.00 0.00 C ATOM 224 CG1 VAL A 15 -10.929 -10.136 5.156 1.00 0.00 C ATOM 225 CG2 VAL A 15 -13.164 -9.456 4.254 1.00 0.00 C ATOM 0 H VAL A 15 -11.927 -6.738 2.842 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.644 -7.564 5.656 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.309 -9.351 3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.147 -11.165 4.870 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.856 -9.958 5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.253 -9.968 6.183 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.349 -10.495 3.982 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -13.551 -9.269 5.256 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.666 -8.800 3.543 1.00 0.00 H new ATOM 235 N CYS A 16 -9.323 -6.643 5.319 1.00 0.00 N ATOM 236 CA CYS A 16 -7.907 -6.303 5.252 1.00 0.00 C ATOM 237 C CYS A 16 -7.046 -7.495 5.657 1.00 0.00 C ATOM 238 O CYS A 16 -6.824 -7.740 6.843 1.00 0.00 O ATOM 239 CB CYS A 16 -7.608 -5.106 6.157 1.00 0.00 C ATOM 240 SG CYS A 16 -5.859 -4.596 6.168 1.00 0.00 S ATOM 0 H CYS A 16 -9.822 -6.219 6.101 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.666 -6.038 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.219 -4.262 5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.910 -5.351 7.175 1.00 0.00 H new ATOM 245 N ARG A 17 -6.568 -8.236 4.662 1.00 0.00 N ATOM 246 CA ARG A 17 -5.734 -9.406 4.910 1.00 0.00 C ATOM 247 C ARG A 17 -4.346 -9.216 4.305 1.00 0.00 C ATOM 248 O ARG A 17 -3.943 -8.093 4.002 1.00 0.00 O ATOM 249 CB ARG A 17 -6.407 -10.654 4.329 1.00 0.00 C ATOM 250 CG ARG A 17 -6.723 -11.717 5.369 1.00 0.00 C ATOM 251 CD ARG A 17 -5.465 -12.221 6.056 1.00 0.00 C ATOM 252 NE ARG A 17 -4.779 -13.240 5.264 1.00 0.00 N ATOM 253 CZ ARG A 17 -3.890 -14.094 5.765 1.00 0.00 C ATOM 254 NH1 ARG A 17 -3.577 -14.058 7.055 1.00 0.00 N ATOM 255 NH2 ARG A 17 -3.313 -14.990 4.975 1.00 0.00 N ATOM 0 H ARG A 17 -6.744 -8.046 3.675 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.618 -9.534 5.986 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.331 -10.359 3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.757 -11.085 3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.405 -11.306 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.237 -12.552 4.892 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.789 -11.384 6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.725 -12.634 7.031 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.994 -13.300 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.019 -13.373 7.668 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.895 -14.715 7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.551 -15.024 3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.632 -15.645 5.359 1.00 0.00 H new ATOM 269 N ASP A 18 -3.614 -10.313 4.132 1.00 0.00 N ATOM 270 CA ASP A 18 -2.275 -10.251 3.561 1.00 0.00 C ATOM 271 C ASP A 18 -2.339 -10.084 2.047 1.00 0.00 C ATOM 272 O ASP A 18 -3.139 -10.735 1.375 1.00 0.00 O ATOM 273 CB ASP A 18 -1.488 -11.513 3.915 1.00 0.00 C ATOM 274 CG ASP A 18 -0.057 -11.462 3.417 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.666 -10.512 3.784 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.341 -12.372 2.660 1.00 0.00 O ATOM 0 H ASP A 18 -3.926 -11.252 4.379 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.765 -9.385 3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.489 -11.646 4.997 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.988 -12.382 3.486 1.00 0.00 H new ATOM 281 N LYS A 19 -1.490 -9.209 1.515 1.00 0.00 N ATOM 282 CA LYS A 19 -1.448 -8.956 0.077 1.00 0.00 C ATOM 283 C LYS A 19 -1.400 -10.263 -0.711 1.00 0.00 C ATOM 284 O LYS A 19 -1.869 -10.332 -1.847 1.00 0.00 O ATOM 285 CB LYS A 19 -0.236 -8.093 -0.273 1.00 0.00 C ATOM 286 CG LYS A 19 -0.250 -6.729 0.397 1.00 0.00 C ATOM 287 CD LYS A 19 0.448 -5.680 -0.454 1.00 0.00 C ATOM 288 CE LYS A 19 -0.551 -4.742 -1.113 1.00 0.00 C ATOM 289 NZ LYS A 19 -1.086 -5.304 -2.384 1.00 0.00 N ATOM 0 H LYS A 19 -0.821 -8.663 2.058 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.359 -8.424 -0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.672 -8.622 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.196 -7.958 -1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.280 -6.423 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.240 -6.795 1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.134 -5.104 0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.047 -6.172 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.375 -4.549 -0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.072 -3.784 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.763 -4.634 -2.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.303 -5.465 -3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.566 -6.206 -2.190 1.00 0.00 H new ATOM 303 N SER A 20 -0.834 -11.298 -0.097 1.00 0.00 N ATOM 304 CA SER A 20 -0.729 -12.604 -0.739 1.00 0.00 C ATOM 305 C SER A 20 -1.869 -13.518 -0.298 1.00 0.00 C ATOM 306 O SER A 20 -1.717 -14.739 -0.248 1.00 0.00 O ATOM 307 CB SER A 20 0.616 -13.252 -0.408 1.00 0.00 C ATOM 308 OG SER A 20 0.822 -14.423 -1.178 1.00 0.00 O ATOM 0 H SER A 20 -0.441 -11.258 0.844 1.00 0.00 H new ATOM 0 HA SER A 20 -0.798 -12.459 -1.817 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.421 -12.542 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.652 -13.500 0.653 1.00 0.00 H new ATOM 0 HG SER A 20 0.063 -15.031 -1.057 1.00 0.00 H new ATOM 314 N GLU A 21 -3.012 -12.916 0.019 1.00 0.00 N ATOM 315 CA GLU A 21 -4.182 -13.662 0.454 1.00 0.00 C ATOM 316 C GLU A 21 -4.597 -14.680 -0.603 1.00 0.00 C ATOM 317 O GLU A 21 -4.929 -14.322 -1.734 1.00 0.00 O ATOM 318 CB GLU A 21 -5.337 -12.701 0.753 1.00 0.00 C ATOM 319 CG GLU A 21 -6.601 -13.382 1.256 1.00 0.00 C ATOM 320 CD GLU A 21 -6.323 -14.445 2.303 1.00 0.00 C ATOM 321 OE1 GLU A 21 -5.971 -15.580 1.919 1.00 0.00 O ATOM 322 OE2 GLU A 21 -6.460 -14.142 3.507 1.00 0.00 O ATOM 0 H GLU A 21 -3.150 -11.906 -0.019 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.929 -14.203 1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.008 -11.976 1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.574 -12.143 -0.153 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.269 -12.631 1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.122 -13.837 0.414 1.00 0.00 H new ATOM 329 N ARG A 22 -4.567 -15.950 -0.222 1.00 0.00 N ATOM 330 CA ARG A 22 -4.929 -17.038 -1.128 1.00 0.00 C ATOM 331 C ARG A 22 -6.440 -17.255 -1.178 1.00 0.00 C ATOM 332 O ARG A 22 -6.921 -18.213 -1.781 1.00 0.00 O ATOM 333 CB ARG A 22 -4.234 -18.334 -0.709 1.00 0.00 C ATOM 334 CG ARG A 22 -2.792 -18.139 -0.269 1.00 0.00 C ATOM 335 CD ARG A 22 -2.670 -18.115 1.247 1.00 0.00 C ATOM 336 NE ARG A 22 -1.281 -18.226 1.680 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.642 -19.383 1.850 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.261 -20.533 1.615 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.621 -19.388 2.253 1.00 0.00 N ATOM 0 H ARG A 22 -4.295 -16.256 0.712 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.596 -16.754 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.795 -18.790 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.258 -19.035 -1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.176 -18.943 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.408 -17.206 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.098 -17.189 1.632 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.250 -18.935 1.671 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.767 -17.364 1.864 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.232 -20.535 1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.766 -21.415 1.747 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.103 -18.507 2.433 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.111 -20.273 2.384 1.00 0.00 H new ATOM 353 N ASN A 23 -7.178 -16.358 -0.542 1.00 0.00 N ATOM 354 CA ASN A 23 -8.630 -16.437 -0.505 1.00 0.00 C ATOM 355 C ASN A 23 -9.228 -15.033 -0.492 1.00 0.00 C ATOM 356 O ASN A 23 -10.183 -14.757 0.233 1.00 0.00 O ATOM 357 CB ASN A 23 -9.075 -17.209 0.735 1.00 0.00 C ATOM 358 CG ASN A 23 -10.140 -18.242 0.427 1.00 0.00 C ATOM 359 OD1 ASN A 23 -11.313 -17.912 0.256 1.00 0.00 O ATOM 360 ND2 ASN A 23 -9.732 -19.504 0.354 1.00 0.00 N ATOM 0 H ASN A 23 -6.790 -15.559 -0.040 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.982 -16.961 -1.394 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.212 -17.704 1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.458 -16.508 1.477 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.402 -20.245 0.149 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.749 -19.732 0.503 1.00 0.00 H new ATOM 367 N CYS A 24 -8.639 -14.148 -1.289 1.00 0.00 N ATOM 368 CA CYS A 24 -9.082 -12.767 -1.367 1.00 0.00 C ATOM 369 C CYS A 24 -10.126 -12.574 -2.464 1.00 0.00 C ATOM 370 O CYS A 24 -10.166 -13.326 -3.438 1.00 0.00 O ATOM 371 CB CYS A 24 -7.873 -11.870 -1.628 1.00 0.00 C ATOM 372 SG CYS A 24 -7.760 -10.422 -0.531 1.00 0.00 S ATOM 0 H CYS A 24 -7.847 -14.368 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 24 -9.549 -12.498 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.965 -12.464 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.908 -11.526 -2.662 1.00 0.00 H new ATOM 377 N LYS A 25 -10.966 -11.555 -2.298 1.00 0.00 N ATOM 378 CA LYS A 25 -12.009 -11.251 -3.272 1.00 0.00 C ATOM 379 C LYS A 25 -11.668 -9.984 -4.053 1.00 0.00 C ATOM 380 O LYS A 25 -10.870 -9.163 -3.601 1.00 0.00 O ATOM 381 CB LYS A 25 -13.357 -11.084 -2.567 1.00 0.00 C ATOM 382 CG LYS A 25 -13.990 -12.399 -2.144 1.00 0.00 C ATOM 383 CD LYS A 25 -14.935 -12.210 -0.968 1.00 0.00 C ATOM 384 CE LYS A 25 -15.007 -13.460 -0.106 1.00 0.00 C ATOM 385 NZ LYS A 25 -16.180 -13.434 0.812 1.00 0.00 N ATOM 0 H LYS A 25 -10.944 -10.925 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.074 -12.082 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.222 -10.456 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.042 -10.558 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.535 -12.829 -2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.209 -13.110 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.600 -11.368 -0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.931 -11.962 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.067 -14.340 -0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.091 -13.552 0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -16.194 -14.303 1.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.111 -12.608 1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.056 -13.372 0.255 1.00 0.00 H new ATOM 399 N PRO A 26 -12.265 -9.805 -5.244 1.00 0.00 N ATOM 400 CA PRO A 26 -12.013 -8.628 -6.085 1.00 0.00 C ATOM 401 C PRO A 26 -12.554 -7.340 -5.470 1.00 0.00 C ATOM 402 O PRO A 26 -13.705 -6.968 -5.698 1.00 0.00 O ATOM 403 CB PRO A 26 -12.753 -8.953 -7.385 1.00 0.00 C ATOM 404 CG PRO A 26 -13.810 -9.925 -6.991 1.00 0.00 C ATOM 405 CD PRO A 26 -13.229 -10.733 -5.864 1.00 0.00 C ATOM 0 HA PRO A 26 -10.946 -8.448 -6.219 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.186 -8.056 -7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.079 -9.381 -8.127 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.716 -9.409 -6.675 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.084 -10.565 -7.830 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.997 -11.047 -5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -12.741 -11.637 -6.227 1.00 0.00 H new ATOM 413 N MET A 27 -11.714 -6.662 -4.693 1.00 0.00 N ATOM 414 CA MET A 27 -12.104 -5.413 -4.049 1.00 0.00 C ATOM 415 C MET A 27 -12.254 -4.289 -5.067 1.00 0.00 C ATOM 416 O MET A 27 -11.850 -4.421 -6.223 1.00 0.00 O ATOM 417 CB MET A 27 -11.069 -5.015 -2.994 1.00 0.00 C ATOM 418 CG MET A 27 -11.677 -4.416 -1.735 1.00 0.00 C ATOM 419 SD MET A 27 -11.499 -2.624 -1.657 1.00 0.00 S ATOM 420 CE MET A 27 -13.170 -2.135 -1.242 1.00 0.00 C ATOM 0 H MET A 27 -10.758 -6.957 -4.494 1.00 0.00 H new ATOM 0 HA MET A 27 -13.069 -5.574 -3.569 1.00 0.00 H new ATOM 0 HB2 MET A 27 -10.485 -5.894 -2.722 1.00 0.00 H new ATOM 0 HB3 MET A 27 -10.377 -4.295 -3.431 1.00 0.00 H new ATOM 0 HG2 MET A 27 -12.735 -4.674 -1.690 1.00 0.00 H new ATOM 0 HG3 MET A 27 -11.203 -4.862 -0.861 1.00 0.00 H new ATOM 0 HE1 MET A 27 -13.317 -1.086 -1.500 1.00 0.00 H new ATOM 0 HE2 MET A 27 -13.878 -2.749 -1.799 1.00 0.00 H new ATOM 0 HE3 MET A 27 -13.334 -2.272 -0.173 1.00 0.00 H new ATOM 430 N ALA A 28 -12.826 -3.180 -4.617 1.00 0.00 N ATOM 431 CA ALA A 28 -13.028 -2.016 -5.466 1.00 0.00 C ATOM 432 C ALA A 28 -12.256 -0.825 -4.915 1.00 0.00 C ATOM 433 O ALA A 28 -12.644 -0.240 -3.904 1.00 0.00 O ATOM 434 CB ALA A 28 -14.510 -1.689 -5.577 1.00 0.00 C ATOM 0 H ALA A 28 -13.160 -3.063 -3.660 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.653 -2.241 -6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -14.643 -0.816 -6.216 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.039 -2.539 -6.009 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.911 -1.478 -4.586 1.00 0.00 H new ATOM 440 N TRP A 29 -11.157 -0.481 -5.584 1.00 0.00 N ATOM 441 CA TRP A 29 -10.306 0.628 -5.177 1.00 0.00 C ATOM 442 C TRP A 29 -10.170 0.715 -3.653 1.00 0.00 C ATOM 443 O TRP A 29 -10.401 -0.267 -2.949 1.00 0.00 O ATOM 444 CB TRP A 29 -10.826 1.937 -5.776 1.00 0.00 C ATOM 445 CG TRP A 29 -12.014 2.520 -5.069 1.00 0.00 C ATOM 446 CD1 TRP A 29 -13.296 2.052 -5.094 1.00 0.00 C ATOM 447 CD2 TRP A 29 -12.032 3.694 -4.247 1.00 0.00 C ATOM 448 NE1 TRP A 29 -14.108 2.854 -4.330 1.00 0.00 N ATOM 449 CE2 TRP A 29 -13.356 3.870 -3.800 1.00 0.00 C ATOM 450 CE3 TRP A 29 -11.058 4.611 -3.841 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -13.728 4.923 -2.968 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -11.429 5.657 -3.017 1.00 0.00 C ATOM 453 CH2 TRP A 29 -12.754 5.804 -2.588 1.00 0.00 C ATOM 0 H TRP A 29 -10.834 -0.965 -6.422 1.00 0.00 H new ATOM 0 HA TRP A 29 -9.304 0.448 -5.565 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -10.020 2.670 -5.768 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -11.090 1.764 -6.819 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -13.624 1.178 -5.636 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -15.108 2.716 -4.181 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -10.033 4.504 -4.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -14.749 5.039 -2.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.685 6.372 -2.699 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -13.012 6.631 -1.943 1.00 0.00 H new ATOM 464 N THR A 30 -9.776 1.883 -3.152 1.00 0.00 N ATOM 465 CA THR A 30 -9.595 2.080 -1.714 1.00 0.00 C ATOM 466 C THR A 30 -8.458 1.205 -1.192 1.00 0.00 C ATOM 467 O THR A 30 -7.965 0.326 -1.899 1.00 0.00 O ATOM 468 CB THR A 30 -10.884 1.768 -0.945 1.00 0.00 C ATOM 469 OG1 THR A 30 -11.000 0.380 -0.691 1.00 0.00 O ATOM 470 CG2 THR A 30 -12.141 2.207 -1.663 1.00 0.00 C ATOM 0 H THR A 30 -9.576 2.707 -3.719 1.00 0.00 H new ATOM 0 HA THR A 30 -9.342 3.128 -1.553 1.00 0.00 H new ATOM 0 HB THR A 30 -10.800 2.334 -0.018 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.160 -0.095 -1.533 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.012 1.954 -1.059 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.111 3.285 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.206 1.699 -2.625 1.00 0.00 H new ATOM 478 N TYR A 31 -8.044 1.452 0.047 1.00 0.00 N ATOM 479 CA TYR A 31 -6.965 0.685 0.657 1.00 0.00 C ATOM 480 C TYR A 31 -7.246 0.424 2.135 1.00 0.00 C ATOM 481 O TYR A 31 -8.225 0.923 2.689 1.00 0.00 O ATOM 482 CB TYR A 31 -5.637 1.428 0.505 1.00 0.00 C ATOM 483 CG TYR A 31 -5.678 2.853 1.011 1.00 0.00 C ATOM 484 CD1 TYR A 31 -6.060 3.895 0.176 1.00 0.00 C ATOM 485 CD2 TYR A 31 -5.336 3.155 2.323 1.00 0.00 C ATOM 486 CE1 TYR A 31 -6.099 5.198 0.634 1.00 0.00 C ATOM 487 CE2 TYR A 31 -5.373 4.455 2.789 1.00 0.00 C ATOM 488 CZ TYR A 31 -5.754 5.473 1.941 1.00 0.00 C ATOM 489 OH TYR A 31 -5.793 6.769 2.401 1.00 0.00 O ATOM 0 H TYR A 31 -8.439 2.176 0.647 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.901 -0.274 0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.862 0.883 1.043 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.352 1.433 -0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.331 3.683 -0.848 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.036 2.360 2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.398 5.997 -0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.105 4.673 3.812 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.522 6.790 3.343 1.00 0.00 H new ATOM 499 N CYS A 32 -6.379 -0.362 2.764 1.00 0.00 N ATOM 500 CA CYS A 32 -6.528 -0.692 4.177 1.00 0.00 C ATOM 501 C CYS A 32 -5.804 0.328 5.052 1.00 0.00 C ATOM 502 O CYS A 32 -6.429 1.214 5.636 1.00 0.00 O ATOM 503 CB CYS A 32 -5.989 -2.100 4.447 1.00 0.00 C ATOM 504 SG CYS A 32 -5.954 -2.568 6.210 1.00 0.00 S ATOM 0 H CYS A 32 -5.565 -0.783 2.317 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.588 -0.664 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.601 -2.820 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.979 -2.173 4.044 1.00 0.00 H new ATOM 509 N GLU A 33 -4.483 0.197 5.138 1.00 0.00 N ATOM 510 CA GLU A 33 -3.673 1.105 5.942 1.00 0.00 C ATOM 511 C GLU A 33 -2.197 0.725 5.863 1.00 0.00 C ATOM 512 O GLU A 33 -1.349 1.552 5.528 1.00 0.00 O ATOM 513 CB GLU A 33 -4.142 1.091 7.400 1.00 0.00 C ATOM 514 CG GLU A 33 -4.459 2.472 7.950 1.00 0.00 C ATOM 515 CD GLU A 33 -4.130 2.604 9.425 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.901 1.564 10.078 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.101 3.748 9.926 1.00 0.00 O ATOM 0 H GLU A 33 -3.951 -0.530 4.660 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.794 2.112 5.543 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.030 0.464 7.481 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.370 0.632 8.017 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.899 3.220 7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.517 2.685 7.797 1.00 0.00 H new ATOM 524 N ASN A 34 -1.901 -0.532 6.173 1.00 0.00 N ATOM 525 CA ASN A 34 -0.529 -1.026 6.135 1.00 0.00 C ATOM 526 C ASN A 34 -0.193 -1.584 4.757 1.00 0.00 C ATOM 527 O ASN A 34 -1.016 -2.253 4.130 1.00 0.00 O ATOM 528 CB ASN A 34 -0.324 -2.105 7.200 1.00 0.00 C ATOM 529 CG ASN A 34 1.140 -2.315 7.536 1.00 0.00 C ATOM 530 OD1 ASN A 34 1.994 -2.345 6.651 1.00 0.00 O ATOM 531 ND2 ASN A 34 1.436 -2.462 8.822 1.00 0.00 N ATOM 0 H ASN A 34 -2.592 -1.228 6.453 1.00 0.00 H new ATOM 0 HA ASN A 34 0.139 -0.190 6.342 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.865 -1.827 8.104 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -0.752 -3.044 6.849 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.404 -2.607 9.109 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.695 -2.430 9.523 1.00 0.00 H new ATOM 538 N ARG A 35 1.020 -1.305 4.289 1.00 0.00 N ATOM 539 CA ARG A 35 1.467 -1.774 2.988 1.00 0.00 C ATOM 540 C ARG A 35 1.638 -3.291 2.960 1.00 0.00 C ATOM 541 O ARG A 35 1.862 -3.880 1.903 1.00 0.00 O ATOM 542 CB ARG A 35 2.779 -1.089 2.620 1.00 0.00 C ATOM 543 CG ARG A 35 2.608 0.357 2.186 1.00 0.00 C ATOM 544 CD ARG A 35 2.239 0.458 0.716 1.00 0.00 C ATOM 545 NE ARG A 35 0.795 0.566 0.521 1.00 0.00 N ATOM 546 CZ ARG A 35 0.229 1.024 -0.593 1.00 0.00 C ATOM 547 NH1 ARG A 35 0.980 1.415 -1.615 1.00 0.00 N ATOM 548 NH2 ARG A 35 -1.093 1.089 -0.686 1.00 0.00 N ATOM 0 H ARG A 35 1.712 -0.753 4.797 1.00 0.00 H new ATOM 0 HA ARG A 35 0.701 -1.519 2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.451 -1.125 3.477 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.258 -1.647 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.833 0.830 2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.533 0.904 2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.730 1.327 0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.612 -0.419 0.187 1.00 0.00 H new ATOM 0 HE ARG A 35 0.185 0.273 1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.997 1.365 -1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.541 1.765 -2.466 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.675 0.788 0.096 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.528 1.440 -1.539 1.00 0.00 H new ATOM 562 N ASN A 36 1.526 -3.918 4.124 1.00 0.00 N ATOM 563 CA ASN A 36 1.664 -5.365 4.231 1.00 0.00 C ATOM 564 C ASN A 36 0.314 -6.056 4.055 1.00 0.00 C ATOM 565 O ASN A 36 0.252 -7.233 3.698 1.00 0.00 O ATOM 566 CB ASN A 36 2.270 -5.742 5.584 1.00 0.00 C ATOM 567 CG ASN A 36 2.770 -7.173 5.614 1.00 0.00 C ATOM 568 OD1 ASN A 36 2.331 -8.013 4.829 1.00 0.00 O ATOM 569 ND2 ASN A 36 3.695 -7.458 6.524 1.00 0.00 N ATOM 0 H ASN A 36 1.340 -3.446 5.009 1.00 0.00 H new ATOM 0 HA ASN A 36 2.330 -5.701 3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.095 -5.067 5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.522 -5.605 6.365 1.00 0.00 H new ATOM 0 HD21 ASN A 36 4.069 -8.404 6.591 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.031 -6.730 7.155 1.00 0.00 H new ATOM 576 N GLN A 37 -0.765 -5.319 4.308 1.00 0.00 N ATOM 577 CA GLN A 37 -2.111 -5.866 4.177 1.00 0.00 C ATOM 578 C GLN A 37 -2.974 -4.973 3.292 1.00 0.00 C ATOM 579 O GLN A 37 -2.809 -3.753 3.275 1.00 0.00 O ATOM 580 CB GLN A 37 -2.759 -6.019 5.553 1.00 0.00 C ATOM 581 CG GLN A 37 -2.204 -7.180 6.361 1.00 0.00 C ATOM 582 CD GLN A 37 -0.958 -6.805 7.140 1.00 0.00 C ATOM 583 OE1 GLN A 37 0.144 -7.490 6.856 1.00 0.00 O flip ATOM 584 NE2 GLN A 37 -0.985 -5.912 7.986 1.00 0.00 N flip ATOM 0 H GLN A 37 -0.733 -4.344 4.604 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.034 -6.848 3.710 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.619 -5.096 6.116 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.833 -6.156 5.426 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -2.968 -7.534 7.053 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.973 -8.007 5.690 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.854 -5.412 8.172 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.138 -5.672 8.502 1.00 0.00 H new ATOM 593 N LYS A 38 -3.894 -5.587 2.556 1.00 0.00 N ATOM 594 CA LYS A 38 -4.782 -4.845 1.667 1.00 0.00 C ATOM 595 C LYS A 38 -6.243 -5.205 1.921 1.00 0.00 C ATOM 596 O LYS A 38 -6.558 -6.330 2.308 1.00 0.00 O ATOM 597 CB LYS A 38 -4.422 -5.124 0.206 1.00 0.00 C ATOM 598 CG LYS A 38 -4.557 -6.588 -0.182 1.00 0.00 C ATOM 599 CD LYS A 38 -5.826 -6.838 -0.983 1.00 0.00 C ATOM 600 CE LYS A 38 -5.609 -6.583 -2.465 1.00 0.00 C ATOM 601 NZ LYS A 38 -6.890 -6.589 -3.224 1.00 0.00 N ATOM 0 H LYS A 38 -4.045 -6.596 2.557 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.652 -3.782 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.064 -4.524 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.397 -4.801 0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -3.690 -6.891 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.566 -7.204 0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.155 -7.867 -0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.623 -6.192 -0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.112 -5.622 -2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.943 -7.345 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.711 -6.885 -4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.555 -7.253 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.300 -5.633 -3.220 1.00 0.00 H new ATOM 615 N CYS A 39 -7.129 -4.240 1.698 1.00 0.00 N ATOM 616 CA CYS A 39 -8.559 -4.450 1.898 1.00 0.00 C ATOM 617 C CYS A 39 -9.168 -5.183 0.706 1.00 0.00 C ATOM 618 O CYS A 39 -8.998 -4.769 -0.440 1.00 0.00 O ATOM 619 CB CYS A 39 -9.267 -3.110 2.106 1.00 0.00 C ATOM 620 SG CYS A 39 -10.875 -3.239 2.952 1.00 0.00 S ATOM 0 H CYS A 39 -6.882 -3.303 1.378 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.694 -5.064 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.616 -2.454 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.416 -2.636 1.136 1.00 0.00 H new ATOM 625 N CYS A 40 -9.872 -6.276 0.983 1.00 0.00 N ATOM 626 CA CYS A 40 -10.498 -7.066 -0.068 1.00 0.00 C ATOM 627 C CYS A 40 -12.019 -6.977 0.007 1.00 0.00 C ATOM 628 O CYS A 40 -12.575 -6.460 0.975 1.00 0.00 O ATOM 629 CB CYS A 40 -10.049 -8.521 0.040 1.00 0.00 C ATOM 630 SG CYS A 40 -9.037 -9.085 -1.365 1.00 0.00 S ATOM 0 H CYS A 40 -10.022 -6.634 1.926 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.185 -6.663 -1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.479 -8.648 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.930 -9.158 0.120 1.00 0.00 H new ATOM 635 N GLU A 41 -12.688 -7.480 -1.026 1.00 0.00 N ATOM 636 CA GLU A 41 -14.145 -7.456 -1.081 1.00 0.00 C ATOM 637 C GLU A 41 -14.751 -8.172 0.123 1.00 0.00 C ATOM 638 O GLU A 41 -14.375 -9.302 0.437 1.00 0.00 O ATOM 639 CB GLU A 41 -14.638 -8.103 -2.377 1.00 0.00 C ATOM 640 CG GLU A 41 -15.823 -7.385 -3.003 1.00 0.00 C ATOM 641 CD GLU A 41 -16.223 -7.977 -4.340 1.00 0.00 C ATOM 642 OE1 GLU A 41 -16.380 -9.214 -4.418 1.00 0.00 O ATOM 643 OE2 GLU A 41 -16.380 -7.206 -5.309 1.00 0.00 O ATOM 0 H GLU A 41 -12.243 -7.910 -1.837 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.466 -6.415 -1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.818 -8.128 -3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.916 -9.137 -2.174 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.672 -7.430 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.576 -6.332 -3.135 1.00 0.00 H new ATOM 650 N TYR A 42 -15.684 -7.498 0.797 1.00 0.00 N ATOM 651 CA TYR A 42 -16.350 -8.036 1.970 1.00 0.00 C ATOM 652 C TYR A 42 -16.589 -9.541 1.855 1.00 0.00 C ATOM 653 O TYR A 42 -16.526 -10.230 2.895 1.00 0.00 O ATOM 654 CB TYR A 42 -17.679 -7.314 2.189 1.00 0.00 C ATOM 655 CG TYR A 42 -18.540 -7.238 0.948 1.00 0.00 C ATOM 656 CD1 TYR A 42 -18.343 -6.239 0.004 1.00 0.00 C ATOM 657 CD2 TYR A 42 -19.549 -8.165 0.722 1.00 0.00 C ATOM 658 CE1 TYR A 42 -19.128 -6.166 -1.132 1.00 0.00 C ATOM 659 CE2 TYR A 42 -20.338 -8.099 -0.410 1.00 0.00 C ATOM 660 CZ TYR A 42 -20.124 -7.098 -1.334 1.00 0.00 C ATOM 661 OH TYR A 42 -20.907 -7.028 -2.463 1.00 0.00 O ATOM 662 OXT TYR A 42 -16.838 -10.016 0.727 1.00 0.00 O ATOM 0 H TYR A 42 -15.995 -6.562 0.539 1.00 0.00 H new ATOM 0 HA TYR A 42 -15.694 -7.872 2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -18.235 -7.825 2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -17.479 -6.303 2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -17.564 -5.507 0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -19.720 -8.951 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -18.962 -5.383 -1.857 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -21.119 -8.828 -0.571 1.00 0.00 H new ATOM 0 HH TYR A 42 -21.560 -7.758 -2.454 1.00 0.00 H new TER 672 TYR A 42