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 Single : A 1 ILE N :NH3+ 167:sc= -0.054 (180deg=-0.278) 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= 0.372 X(o=0.37,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0228 K(o=-0.023,f=-0.58) USER MOD Single : A 13 SER OG : rot -22:sc= 1.58 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -51:sc= 0.417 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.01) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= -0.168 (180deg=-0.849) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -160:sc= -0.111 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0378 F(o=-0.84,f=-0.038) USER MOD Single : A 36 ASN : amide:sc= -0.0141 K(o=-0.014,f=-1.6!) USER MOD Single : A 37 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.22) USER MOD Single : A 38 LYS NZ :NH3+ -110:sc= -1.43 (180deg=-4!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.423 10.254 -2.930 1.00 0.00 N ATOM 2 CA ILE A 1 3.241 10.709 -4.083 1.00 0.00 C ATOM 3 C ILE A 1 2.926 12.159 -4.440 1.00 0.00 C ATOM 4 O ILE A 1 2.437 12.452 -5.533 1.00 0.00 O ATOM 5 CB ILE A 1 3.005 9.816 -5.320 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.910 10.249 -6.476 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.542 9.864 -5.738 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.627 9.096 -7.145 1.00 0.00 C ATOM 0 H1 ILE A 1 2.488 9.220 -2.845 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.777 10.696 -2.058 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.431 10.527 -3.079 1.00 0.00 H new ATOM 0 HA ILE A 1 4.287 10.634 -3.786 1.00 0.00 H new ATOM 0 HB ILE A 1 3.255 8.788 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.310 10.774 -7.219 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.649 10.959 -6.103 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.392 9.229 -6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.918 9.507 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.267 10.890 -5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.250 9.476 -7.955 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.253 8.584 -6.414 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.894 8.397 -7.548 1.00 0.00 H new ATOM 22 N MET A 2 3.211 13.065 -3.510 1.00 0.00 N ATOM 23 CA MET A 2 2.962 14.489 -3.719 1.00 0.00 C ATOM 24 C MET A 2 1.467 14.779 -3.863 1.00 0.00 C ATOM 25 O MET A 2 1.080 15.857 -4.311 1.00 0.00 O ATOM 26 CB MET A 2 3.713 14.981 -4.959 1.00 0.00 C ATOM 27 CG MET A 2 4.904 15.869 -4.634 1.00 0.00 C ATOM 28 SD MET A 2 6.409 14.927 -4.327 1.00 0.00 S ATOM 29 CE MET A 2 7.485 15.583 -5.599 1.00 0.00 C ATOM 0 H MET A 2 3.616 12.838 -2.602 1.00 0.00 H new ATOM 0 HA MET A 2 3.327 15.024 -2.842 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.058 14.119 -5.531 1.00 0.00 H new ATOM 0 HB3 MET A 2 3.022 15.532 -5.597 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.074 16.559 -5.461 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.673 16.473 -3.757 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.459 15.097 -5.538 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.046 15.396 -6.579 1.00 0.00 H new ATOM 0 HE3 MET A 2 7.606 16.657 -5.455 1.00 0.00 H new ATOM 39 N PHE A 3 0.633 13.816 -3.475 1.00 0.00 N ATOM 40 CA PHE A 3 -0.814 13.973 -3.555 1.00 0.00 C ATOM 41 C PHE A 3 -1.521 12.662 -3.224 1.00 0.00 C ATOM 42 O PHE A 3 -0.934 11.585 -3.330 1.00 0.00 O ATOM 43 CB PHE A 3 -1.236 14.455 -4.946 1.00 0.00 C ATOM 44 CG PHE A 3 -0.607 13.684 -6.071 1.00 0.00 C ATOM 45 CD1 PHE A 3 -1.141 12.473 -6.481 1.00 0.00 C ATOM 46 CD2 PHE A 3 0.516 14.172 -6.719 1.00 0.00 C ATOM 47 CE1 PHE A 3 -0.566 11.763 -7.518 1.00 0.00 C ATOM 48 CE2 PHE A 3 1.095 13.466 -7.756 1.00 0.00 C ATOM 49 CZ PHE A 3 0.554 12.260 -8.156 1.00 0.00 C ATOM 0 H PHE A 3 0.938 12.917 -3.101 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.106 14.724 -2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.320 14.385 -5.031 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.976 15.508 -5.050 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.016 12.080 -5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.944 15.114 -6.410 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.992 10.821 -7.829 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.970 13.857 -8.253 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.006 11.706 -8.966 1.00 0.00 H new ATOM 59 N PHE A 4 -2.783 12.762 -2.821 1.00 0.00 N ATOM 60 CA PHE A 4 -3.570 11.585 -2.471 1.00 0.00 C ATOM 61 C PHE A 4 -4.889 11.565 -3.238 1.00 0.00 C ATOM 62 O PHE A 4 -5.138 12.424 -4.084 1.00 0.00 O ATOM 63 CB PHE A 4 -3.839 11.559 -0.966 1.00 0.00 C ATOM 64 CG PHE A 4 -2.709 10.976 -0.166 1.00 0.00 C ATOM 65 CD1 PHE A 4 -1.576 11.726 0.106 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.781 9.678 0.314 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.536 11.192 0.842 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.742 9.138 1.050 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.619 9.897 1.314 1.00 0.00 C ATOM 0 H PHE A 4 -3.283 13.646 -2.729 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.999 10.699 -2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.031 12.575 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.744 10.982 -0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.505 12.739 -0.261 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.658 9.081 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.341 11.787 1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.809 8.125 1.418 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.194 9.478 1.889 1.00 0.00 H new ATOM 79 N GLU A 5 -5.734 10.585 -2.929 1.00 0.00 N ATOM 80 CA GLU A 5 -7.026 10.450 -3.574 1.00 0.00 C ATOM 81 C GLU A 5 -7.777 9.236 -3.037 1.00 0.00 C ATOM 82 O GLU A 5 -8.993 9.280 -2.844 1.00 0.00 O ATOM 83 CB GLU A 5 -6.869 10.337 -5.093 1.00 0.00 C ATOM 84 CG GLU A 5 -8.137 10.678 -5.862 1.00 0.00 C ATOM 85 CD GLU A 5 -7.973 11.897 -6.748 1.00 0.00 C ATOM 86 OE1 GLU A 5 -7.390 12.898 -6.279 1.00 0.00 O ATOM 87 OE2 GLU A 5 -8.428 11.851 -7.910 1.00 0.00 O ATOM 0 H GLU A 5 -5.539 9.869 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 5 -7.604 11.346 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.067 11.000 -5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.564 9.321 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.426 9.824 -6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.949 10.853 -5.156 1.00 0.00 H new ATOM 94 N MET A 6 -7.046 8.152 -2.795 1.00 0.00 N ATOM 95 CA MET A 6 -7.643 6.926 -2.278 1.00 0.00 C ATOM 96 C MET A 6 -8.322 7.180 -0.934 1.00 0.00 C ATOM 97 O MET A 6 -8.592 8.326 -0.574 1.00 0.00 O ATOM 98 CB MET A 6 -6.574 5.838 -2.133 1.00 0.00 C ATOM 99 CG MET A 6 -5.657 5.721 -3.339 1.00 0.00 C ATOM 100 SD MET A 6 -4.682 4.204 -3.324 1.00 0.00 S ATOM 101 CE MET A 6 -4.894 3.647 -5.013 1.00 0.00 C ATOM 0 H MET A 6 -6.039 8.098 -2.949 1.00 0.00 H new ATOM 0 HA MET A 6 -8.399 6.587 -2.986 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.972 6.047 -1.249 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.064 4.879 -1.965 1.00 0.00 H new ATOM 0 HG2 MET A 6 -6.255 5.755 -4.250 1.00 0.00 H new ATOM 0 HG3 MET A 6 -4.986 6.580 -3.365 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.348 2.715 -5.160 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.953 3.482 -5.211 1.00 0.00 H new ATOM 0 HE3 MET A 6 -4.510 4.404 -5.697 1.00 0.00 H new ATOM 111 N GLN A 7 -8.591 6.107 -0.192 1.00 0.00 N ATOM 112 CA GLN A 7 -9.230 6.215 1.109 1.00 0.00 C ATOM 113 C GLN A 7 -9.528 4.835 1.685 1.00 0.00 C ATOM 114 O GLN A 7 -9.731 3.872 0.944 1.00 0.00 O ATOM 115 CB GLN A 7 -10.519 7.038 1.016 1.00 0.00 C ATOM 116 CG GLN A 7 -10.584 8.182 2.013 1.00 0.00 C ATOM 117 CD GLN A 7 -11.352 9.376 1.481 1.00 0.00 C ATOM 118 OE1 GLN A 7 -12.455 9.675 1.940 1.00 0.00 O ATOM 119 NE2 GLN A 7 -10.772 10.068 0.507 1.00 0.00 N ATOM 0 H GLN A 7 -8.374 5.152 -0.475 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.539 6.727 1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.611 7.441 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.373 6.379 1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -11.055 7.832 2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.571 8.492 2.271 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.857 9.786 0.156 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.242 10.882 0.110 1.00 0.00 H new ATOM 128 N ALA A 8 -9.550 4.745 3.011 1.00 0.00 N ATOM 129 CA ALA A 8 -9.822 3.484 3.687 1.00 0.00 C ATOM 130 C ALA A 8 -11.233 2.991 3.387 1.00 0.00 C ATOM 131 O ALA A 8 -12.068 3.739 2.877 1.00 0.00 O ATOM 132 CB ALA A 8 -9.623 3.637 5.188 1.00 0.00 C ATOM 0 H ALA A 8 -9.382 5.532 3.638 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.119 2.741 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.830 2.687 5.681 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.594 3.935 5.390 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.303 4.399 5.569 1.00 0.00 H new ATOM 138 N CYS A 9 -11.492 1.727 3.706 1.00 0.00 N ATOM 139 CA CYS A 9 -12.802 1.133 3.471 1.00 0.00 C ATOM 140 C CYS A 9 -13.603 1.052 4.767 1.00 0.00 C ATOM 141 O CYS A 9 -14.455 0.177 4.928 1.00 0.00 O ATOM 142 CB CYS A 9 -12.650 -0.262 2.863 1.00 0.00 C ATOM 143 SG CYS A 9 -11.544 -1.365 3.802 1.00 0.00 S ATOM 0 H CYS A 9 -10.812 1.095 4.128 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.342 1.770 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.634 -0.725 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.270 -0.164 1.846 1.00 0.00 H new ATOM 148 N TRP A 10 -13.323 1.967 5.690 1.00 0.00 N ATOM 149 CA TRP A 10 -14.013 2.000 6.972 1.00 0.00 C ATOM 150 C TRP A 10 -15.525 2.094 6.783 1.00 0.00 C ATOM 151 O TRP A 10 -16.295 1.628 7.622 1.00 0.00 O ATOM 152 CB TRP A 10 -13.518 3.179 7.810 1.00 0.00 C ATOM 153 CG TRP A 10 -12.153 2.964 8.389 1.00 0.00 C ATOM 154 CD1 TRP A 10 -11.624 1.783 8.825 1.00 0.00 C ATOM 155 CD2 TRP A 10 -11.143 3.958 8.596 1.00 0.00 C ATOM 156 NE1 TRP A 10 -10.347 1.982 9.290 1.00 0.00 N ATOM 157 CE2 TRP A 10 -10.028 3.308 9.160 1.00 0.00 C ATOM 158 CE3 TRP A 10 -11.072 5.334 8.359 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -8.859 3.988 9.489 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -9.909 6.007 8.686 1.00 0.00 C ATOM 161 CH2 TRP A 10 -8.817 5.332 9.246 1.00 0.00 C ATOM 0 H TRP A 10 -12.621 2.697 5.572 1.00 0.00 H new ATOM 0 HA TRP A 10 -13.792 1.070 7.496 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.505 4.076 7.191 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -14.224 3.361 8.620 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.135 0.832 8.807 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.735 1.260 9.670 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.910 5.862 7.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.015 3.471 9.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.842 7.070 8.507 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.923 5.886 9.491 1.00 0.00 H new ATOM 172 N SER A 11 -15.943 2.703 5.677 1.00 0.00 N ATOM 173 CA SER A 11 -17.363 2.859 5.381 1.00 0.00 C ATOM 174 C SER A 11 -17.889 1.671 4.582 1.00 0.00 C ATOM 175 O SER A 11 -18.741 0.920 5.057 1.00 0.00 O ATOM 176 CB SER A 11 -17.603 4.156 4.606 1.00 0.00 C ATOM 177 OG SER A 11 -18.961 4.275 4.219 1.00 0.00 O ATOM 0 H SER A 11 -15.319 3.096 4.972 1.00 0.00 H new ATOM 0 HA SER A 11 -17.902 2.902 6.327 1.00 0.00 H new ATOM 0 HB2 SER A 11 -17.321 5.009 5.223 1.00 0.00 H new ATOM 0 HB3 SER A 11 -16.966 4.178 3.722 1.00 0.00 H new ATOM 0 HG SER A 11 -19.089 5.113 3.727 1.00 0.00 H new ATOM 183 N HIS A 12 -17.377 1.506 3.367 1.00 0.00 N ATOM 184 CA HIS A 12 -17.796 0.409 2.501 1.00 0.00 C ATOM 185 C HIS A 12 -17.579 -0.939 3.181 1.00 0.00 C ATOM 186 O HIS A 12 -18.292 -1.904 2.907 1.00 0.00 O ATOM 187 CB HIS A 12 -17.030 0.455 1.178 1.00 0.00 C ATOM 188 CG HIS A 12 -17.616 -0.424 0.117 1.00 0.00 C ATOM 189 ND1 HIS A 12 -17.448 -1.793 0.095 1.00 0.00 N ATOM 190 CD2 HIS A 12 -18.376 -0.123 -0.964 1.00 0.00 C ATOM 191 CE1 HIS A 12 -18.077 -2.295 -0.954 1.00 0.00 C ATOM 192 NE2 HIS A 12 -18.648 -1.304 -1.611 1.00 0.00 N ATOM 0 H HIS A 12 -16.671 2.118 2.959 1.00 0.00 H new ATOM 0 HA HIS A 12 -18.861 0.526 2.301 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.008 1.483 0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -15.997 0.157 1.355 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -18.706 0.861 -1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.117 -3.339 -1.227 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -19.202 -1.399 -2.462 1.00 0.00 H new ATOM 201 N SER A 13 -16.589 -0.998 4.067 1.00 0.00 N ATOM 202 CA SER A 13 -16.278 -2.228 4.787 1.00 0.00 C ATOM 203 C SER A 13 -15.842 -3.330 3.825 1.00 0.00 C ATOM 204 O SER A 13 -16.584 -3.704 2.917 1.00 0.00 O ATOM 205 CB SER A 13 -17.487 -2.691 5.603 1.00 0.00 C ATOM 206 OG SER A 13 -18.366 -3.477 4.816 1.00 0.00 O ATOM 0 H SER A 13 -15.989 -0.208 4.303 1.00 0.00 H new ATOM 0 HA SER A 13 -15.452 -2.019 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 13 -17.149 -3.269 6.463 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.020 -1.824 5.992 1.00 0.00 H new ATOM 0 HG SER A 13 -18.220 -3.280 3.867 1.00 0.00 H new ATOM 212 N GLY A 14 -14.634 -3.844 4.031 1.00 0.00 N ATOM 213 CA GLY A 14 -14.120 -4.897 3.176 1.00 0.00 C ATOM 214 C GLY A 14 -13.458 -6.011 3.963 1.00 0.00 C ATOM 215 O GLY A 14 -14.009 -6.491 4.954 1.00 0.00 O ATOM 0 H GLY A 14 -14.002 -3.550 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.936 -5.310 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.400 -4.473 2.476 1.00 0.00 H new ATOM 219 N VAL A 15 -12.275 -6.424 3.521 1.00 0.00 N ATOM 220 CA VAL A 15 -11.538 -7.490 4.191 1.00 0.00 C ATOM 221 C VAL A 15 -10.036 -7.233 4.150 1.00 0.00 C ATOM 222 O VAL A 15 -9.337 -7.725 3.264 1.00 0.00 O ATOM 223 CB VAL A 15 -11.830 -8.862 3.554 1.00 0.00 C ATOM 224 CG1 VAL A 15 -11.216 -9.979 4.384 1.00 0.00 C ATOM 225 CG2 VAL A 15 -13.328 -9.069 3.394 1.00 0.00 C ATOM 0 H VAL A 15 -11.806 -6.037 2.702 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.873 -7.500 5.228 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.375 -8.885 2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.433 -10.940 3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.137 -9.839 4.441 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.638 -9.960 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.514 -10.043 2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -13.808 -9.024 4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.737 -8.288 2.753 1.00 0.00 H new ATOM 235 N CYS A 16 -9.544 -6.461 5.113 1.00 0.00 N ATOM 236 CA CYS A 16 -8.123 -6.142 5.187 1.00 0.00 C ATOM 237 C CYS A 16 -7.313 -7.373 5.580 1.00 0.00 C ATOM 238 O CYS A 16 -7.189 -7.697 6.762 1.00 0.00 O ATOM 239 CB CYS A 16 -7.884 -5.012 6.192 1.00 0.00 C ATOM 240 SG CYS A 16 -6.131 -4.565 6.410 1.00 0.00 S ATOM 0 H CYS A 16 -10.109 -6.044 5.853 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.795 -5.813 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.435 -4.129 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.295 -5.307 7.158 1.00 0.00 H new ATOM 245 N ARG A 17 -6.763 -8.058 4.582 1.00 0.00 N ATOM 246 CA ARG A 17 -5.965 -9.255 4.822 1.00 0.00 C ATOM 247 C ARG A 17 -4.598 -9.137 4.152 1.00 0.00 C ATOM 248 O ARG A 17 -4.168 -8.043 3.790 1.00 0.00 O ATOM 249 CB ARG A 17 -6.708 -10.490 4.306 1.00 0.00 C ATOM 250 CG ARG A 17 -6.905 -11.565 5.363 1.00 0.00 C ATOM 251 CD ARG A 17 -8.224 -11.387 6.098 1.00 0.00 C ATOM 252 NE ARG A 17 -8.720 -12.650 6.643 1.00 0.00 N ATOM 253 CZ ARG A 17 -8.292 -13.183 7.786 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.361 -12.569 8.507 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.794 -14.335 8.209 1.00 0.00 N ATOM 0 H ARG A 17 -6.856 -7.804 3.598 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.808 -9.359 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.682 -10.185 3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.155 -10.913 3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.879 -12.548 4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.082 -11.531 6.077 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.094 -10.669 6.907 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.966 -10.970 5.417 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.435 -13.152 6.117 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.969 -11.684 8.186 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.038 -12.983 9.381 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.508 -14.813 7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.466 -14.743 9.084 1.00 0.00 H new ATOM 269 N ASP A 18 -3.917 -10.270 3.991 1.00 0.00 N ATOM 270 CA ASP A 18 -2.601 -10.282 3.366 1.00 0.00 C ATOM 271 C ASP A 18 -2.716 -10.157 1.850 1.00 0.00 C ATOM 272 O ASP A 18 -3.512 -10.851 1.219 1.00 0.00 O ATOM 273 CB ASP A 18 -1.854 -11.567 3.727 1.00 0.00 C ATOM 274 CG ASP A 18 -1.339 -11.556 5.153 1.00 0.00 C ATOM 275 OD1 ASP A 18 -2.115 -11.189 6.061 1.00 0.00 O ATOM 276 OD2 ASP A 18 -0.161 -11.913 5.363 1.00 0.00 O ATOM 0 H ASP A 18 -4.255 -11.187 4.284 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.041 -9.426 3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.518 -12.420 3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.017 -11.702 3.042 1.00 0.00 H new ATOM 281 N LYS A 19 -1.913 -9.270 1.269 1.00 0.00 N ATOM 282 CA LYS A 19 -1.926 -9.058 -0.175 1.00 0.00 C ATOM 283 C LYS A 19 -1.801 -10.383 -0.920 1.00 0.00 C ATOM 284 O LYS A 19 -2.305 -10.534 -2.034 1.00 0.00 O ATOM 285 CB LYS A 19 -0.786 -8.126 -0.585 1.00 0.00 C ATOM 286 CG LYS A 19 -1.006 -6.681 -0.167 1.00 0.00 C ATOM 287 CD LYS A 19 -0.565 -5.710 -1.253 1.00 0.00 C ATOM 288 CE LYS A 19 -1.686 -4.759 -1.642 1.00 0.00 C ATOM 289 NZ LYS A 19 -1.310 -3.902 -2.800 1.00 0.00 N ATOM 0 H LYS A 19 -1.246 -8.687 1.775 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.878 -8.598 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.144 -8.486 -0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.663 -8.169 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.061 -6.523 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.452 -6.478 0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.294 -5.137 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.240 -6.268 -2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.579 -5.333 -1.890 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.939 -4.128 -0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.101 -3.268 -3.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.473 -3.336 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.094 -4.503 -3.621 1.00 0.00 H new ATOM 303 N SER A 20 -1.125 -11.341 -0.296 1.00 0.00 N ATOM 304 CA SER A 20 -0.931 -12.655 -0.894 1.00 0.00 C ATOM 305 C SER A 20 -1.846 -13.690 -0.247 1.00 0.00 C ATOM 306 O SER A 20 -1.491 -14.863 -0.139 1.00 0.00 O ATOM 307 CB SER A 20 0.528 -13.091 -0.756 1.00 0.00 C ATOM 308 OG SER A 20 0.798 -14.231 -1.554 1.00 0.00 O ATOM 0 H SER A 20 -0.702 -11.231 0.625 1.00 0.00 H new ATOM 0 HA SER A 20 -1.184 -12.585 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.185 -12.273 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.747 -13.314 0.288 1.00 0.00 H new ATOM 0 HG SER A 20 0.125 -14.921 -1.376 1.00 0.00 H new ATOM 314 N GLU A 21 -3.028 -13.250 0.178 1.00 0.00 N ATOM 315 CA GLU A 21 -3.988 -14.136 0.803 1.00 0.00 C ATOM 316 C GLU A 21 -4.517 -15.138 -0.209 1.00 0.00 C ATOM 317 O GLU A 21 -4.756 -14.809 -1.371 1.00 0.00 O ATOM 318 CB GLU A 21 -5.142 -13.340 1.412 1.00 0.00 C ATOM 319 CG GLU A 21 -6.000 -14.150 2.370 1.00 0.00 C ATOM 320 CD GLU A 21 -5.428 -14.194 3.774 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.266 -13.772 3.956 1.00 0.00 O ATOM 322 OE2 GLU A 21 -6.142 -14.649 4.692 1.00 0.00 O ATOM 0 H GLU A 21 -3.338 -12.282 0.098 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.484 -14.678 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.738 -12.477 1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.772 -12.956 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.002 -13.723 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.100 -15.167 1.991 1.00 0.00 H new ATOM 329 N ARG A 22 -4.683 -16.362 0.247 1.00 0.00 N ATOM 330 CA ARG A 22 -5.169 -17.446 -0.601 1.00 0.00 C ATOM 331 C ARG A 22 -6.689 -17.577 -0.531 1.00 0.00 C ATOM 332 O ARG A 22 -7.253 -18.584 -0.956 1.00 0.00 O ATOM 333 CB ARG A 22 -4.518 -18.769 -0.195 1.00 0.00 C ATOM 334 CG ARG A 22 -3.074 -18.623 0.261 1.00 0.00 C ATOM 335 CD ARG A 22 -2.985 -18.366 1.757 1.00 0.00 C ATOM 336 NE ARG A 22 -1.992 -19.222 2.400 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.499 -19.002 3.616 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.902 -17.954 4.325 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.599 -19.833 4.127 1.00 0.00 N ATOM 0 H ARG A 22 -4.488 -16.639 1.209 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.896 -17.206 -1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.100 -19.219 0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.556 -19.457 -1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.520 -19.528 0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.602 -17.802 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.730 -17.321 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.960 -18.536 2.213 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.656 -20.037 1.886 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.594 -17.312 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.520 -17.791 5.257 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.286 -20.640 3.587 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.221 -19.665 5.059 1.00 0.00 H new ATOM 353 N ASN A 23 -7.348 -16.556 0.007 1.00 0.00 N ATOM 354 CA ASN A 23 -8.798 -16.565 0.130 1.00 0.00 C ATOM 355 C ASN A 23 -9.356 -15.147 0.064 1.00 0.00 C ATOM 356 O ASN A 23 -10.338 -14.824 0.732 1.00 0.00 O ATOM 357 CB ASN A 23 -9.205 -17.226 1.446 1.00 0.00 C ATOM 358 CG ASN A 23 -10.413 -18.126 1.293 1.00 0.00 C ATOM 359 OD1 ASN A 23 -11.551 -17.659 1.249 1.00 0.00 O ATOM 360 ND2 ASN A 23 -10.171 -19.429 1.213 1.00 0.00 N ATOM 0 H ASN A 23 -6.899 -15.713 0.364 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.211 -17.136 -0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.368 -17.809 1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.422 -16.454 2.185 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.944 -20.086 1.111 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.212 -19.773 1.254 1.00 0.00 H new ATOM 367 N CYS A 24 -8.716 -14.301 -0.737 1.00 0.00 N ATOM 368 CA CYS A 24 -9.139 -12.918 -0.882 1.00 0.00 C ATOM 369 C CYS A 24 -10.075 -12.746 -2.076 1.00 0.00 C ATOM 370 O CYS A 24 -10.139 -13.605 -2.955 1.00 0.00 O ATOM 371 CB CYS A 24 -7.910 -12.026 -1.045 1.00 0.00 C ATOM 372 SG CYS A 24 -7.916 -10.542 0.012 1.00 0.00 S ATOM 0 H CYS A 24 -7.901 -14.553 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 24 -9.687 -12.628 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.018 -12.612 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.837 -11.715 -2.087 1.00 0.00 H new ATOM 377 N LYS A 25 -10.797 -11.631 -2.097 1.00 0.00 N ATOM 378 CA LYS A 25 -11.730 -11.338 -3.178 1.00 0.00 C ATOM 379 C LYS A 25 -11.288 -10.095 -3.948 1.00 0.00 C ATOM 380 O LYS A 25 -10.451 -9.330 -3.473 1.00 0.00 O ATOM 381 CB LYS A 25 -13.137 -11.137 -2.612 1.00 0.00 C ATOM 382 CG LYS A 25 -13.912 -12.432 -2.426 1.00 0.00 C ATOM 383 CD LYS A 25 -14.274 -13.064 -3.761 1.00 0.00 C ATOM 384 CE LYS A 25 -14.681 -14.520 -3.596 1.00 0.00 C ATOM 385 NZ LYS A 25 -13.588 -15.338 -3.003 1.00 0.00 N ATOM 0 H LYS A 25 -10.753 -10.913 -1.374 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.741 -12.182 -3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.063 -10.627 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.697 -10.481 -3.279 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -13.316 -13.132 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.821 -12.234 -1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.091 -12.506 -4.219 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.423 -12.998 -4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.565 -14.580 -2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.957 -14.932 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.736 -16.340 -3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.673 -15.023 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.590 -15.223 -1.969 1.00 0.00 H new ATOM 399 N PRO A 26 -11.840 -9.874 -5.153 1.00 0.00 N ATOM 400 CA PRO A 26 -11.490 -8.716 -5.981 1.00 0.00 C ATOM 401 C PRO A 26 -11.575 -7.401 -5.214 1.00 0.00 C ATOM 402 O PRO A 26 -12.623 -6.756 -5.178 1.00 0.00 O ATOM 403 CB PRO A 26 -12.523 -8.747 -7.121 1.00 0.00 C ATOM 404 CG PRO A 26 -13.545 -9.757 -6.714 1.00 0.00 C ATOM 405 CD PRO A 26 -12.840 -10.724 -5.808 1.00 0.00 C ATOM 0 HA PRO A 26 -10.459 -8.772 -6.330 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.977 -7.767 -7.264 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.055 -9.023 -8.066 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.380 -9.281 -6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.956 -10.268 -7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.522 -11.177 -5.088 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -12.378 -11.539 -6.365 1.00 0.00 H new ATOM 413 N MET A 27 -10.460 -7.010 -4.601 1.00 0.00 N ATOM 414 CA MET A 27 -10.397 -5.772 -3.832 1.00 0.00 C ATOM 415 C MET A 27 -10.785 -4.571 -4.688 1.00 0.00 C ATOM 416 O MET A 27 -10.829 -4.658 -5.916 1.00 0.00 O ATOM 417 CB MET A 27 -8.987 -5.575 -3.268 1.00 0.00 C ATOM 418 CG MET A 27 -7.939 -5.269 -4.327 1.00 0.00 C ATOM 419 SD MET A 27 -7.785 -3.504 -4.664 1.00 0.00 S ATOM 420 CE MET A 27 -6.235 -3.139 -3.845 1.00 0.00 C ATOM 0 H MET A 27 -9.586 -7.535 -4.623 1.00 0.00 H new ATOM 0 HA MET A 27 -11.108 -5.849 -3.010 1.00 0.00 H new ATOM 0 HB2 MET A 27 -9.006 -4.761 -2.543 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.693 -6.475 -2.728 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.974 -5.658 -4.001 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.197 -5.790 -5.249 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.001 -2.081 -3.964 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.320 -3.375 -2.784 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.440 -3.739 -4.288 1.00 0.00 H new ATOM 430 N ALA A 28 -11.062 -3.451 -4.030 1.00 0.00 N ATOM 431 CA ALA A 28 -11.442 -2.229 -4.725 1.00 0.00 C ATOM 432 C ALA A 28 -10.428 -1.117 -4.473 1.00 0.00 C ATOM 433 O ALA A 28 -9.461 -1.301 -3.736 1.00 0.00 O ATOM 434 CB ALA A 28 -12.832 -1.786 -4.295 1.00 0.00 C ATOM 0 H ALA A 28 -11.030 -3.365 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.455 -2.438 -5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.102 -0.871 -4.823 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.553 -2.568 -4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.839 -1.600 -3.221 1.00 0.00 H new ATOM 440 N TRP A 29 -10.656 0.036 -5.095 1.00 0.00 N ATOM 441 CA TRP A 29 -9.766 1.182 -4.946 1.00 0.00 C ATOM 442 C TRP A 29 -9.442 1.447 -3.477 1.00 0.00 C ATOM 443 O TRP A 29 -8.368 1.951 -3.150 1.00 0.00 O ATOM 444 CB TRP A 29 -10.398 2.427 -5.572 1.00 0.00 C ATOM 445 CG TRP A 29 -11.658 2.863 -4.886 1.00 0.00 C ATOM 446 CD1 TRP A 29 -12.937 2.680 -5.327 1.00 0.00 C ATOM 447 CD2 TRP A 29 -11.759 3.555 -3.636 1.00 0.00 C ATOM 448 NE1 TRP A 29 -13.828 3.214 -4.428 1.00 0.00 N ATOM 449 CE2 TRP A 29 -13.129 3.757 -3.382 1.00 0.00 C ATOM 450 CE3 TRP A 29 -10.825 4.022 -2.707 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -13.585 4.406 -2.237 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -11.279 4.666 -1.572 1.00 0.00 C ATOM 453 CH2 TRP A 29 -12.649 4.853 -1.345 1.00 0.00 C ATOM 0 H TRP A 29 -11.453 0.201 -5.709 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.835 0.951 -5.463 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -9.677 3.244 -5.545 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.615 2.227 -6.621 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -13.209 2.187 -6.249 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -14.843 3.207 -4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -9.767 3.882 -2.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -14.640 4.551 -2.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.566 5.031 -0.848 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.972 5.360 -0.448 1.00 0.00 H new ATOM 464 N THR A 30 -10.378 1.105 -2.598 1.00 0.00 N ATOM 465 CA THR A 30 -10.195 1.308 -1.166 1.00 0.00 C ATOM 466 C THR A 30 -8.957 0.571 -0.662 1.00 0.00 C ATOM 467 O THR A 30 -8.572 -0.462 -1.208 1.00 0.00 O ATOM 468 CB THR A 30 -11.431 0.830 -0.402 1.00 0.00 C ATOM 469 OG1 THR A 30 -11.524 -0.583 -0.431 1.00 0.00 O ATOM 470 CG2 THR A 30 -12.726 1.388 -0.953 1.00 0.00 C ATOM 0 H THR A 30 -11.272 0.685 -2.853 1.00 0.00 H new ATOM 0 HA THR A 30 -10.055 2.375 -0.992 1.00 0.00 H new ATOM 0 HB THR A 30 -11.301 1.195 0.617 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.444 -0.854 -0.231 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.564 1.010 -0.367 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.706 2.476 -0.898 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.842 1.080 -1.992 1.00 0.00 H new ATOM 478 N TYR A 31 -8.337 1.113 0.383 1.00 0.00 N ATOM 479 CA TYR A 31 -7.141 0.506 0.960 1.00 0.00 C ATOM 480 C TYR A 31 -7.306 0.299 2.462 1.00 0.00 C ATOM 481 O TYR A 31 -8.320 0.683 3.045 1.00 0.00 O ATOM 482 CB TYR A 31 -5.916 1.382 0.684 1.00 0.00 C ATOM 483 CG TYR A 31 -5.963 2.732 1.365 1.00 0.00 C ATOM 484 CD1 TYR A 31 -5.770 2.846 2.737 1.00 0.00 C ATOM 485 CD2 TYR A 31 -6.199 3.891 0.638 1.00 0.00 C ATOM 486 CE1 TYR A 31 -5.811 4.077 3.363 1.00 0.00 C ATOM 487 CE2 TYR A 31 -6.240 5.126 1.257 1.00 0.00 C ATOM 488 CZ TYR A 31 -6.045 5.213 2.619 1.00 0.00 C ATOM 489 OH TYR A 31 -6.087 6.442 3.240 1.00 0.00 O ATOM 0 H TYR A 31 -8.642 1.969 0.846 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.996 -0.468 0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.021 0.852 1.011 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.823 1.531 -0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.585 1.958 3.323 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.353 3.826 -0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.660 4.149 4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.424 6.018 0.677 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.261 7.139 2.574 1.00 0.00 H new ATOM 499 N CYS A 32 -6.301 -0.312 3.084 1.00 0.00 N ATOM 500 CA CYS A 32 -6.334 -0.571 4.518 1.00 0.00 C ATOM 501 C CYS A 32 -5.449 0.420 5.271 1.00 0.00 C ATOM 502 O CYS A 32 -5.943 1.255 6.029 1.00 0.00 O ATOM 503 CB CYS A 32 -5.877 -2.001 4.809 1.00 0.00 C ATOM 504 SG CYS A 32 -6.159 -2.539 6.527 1.00 0.00 S ATOM 0 H CYS A 32 -5.455 -0.636 2.616 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.361 -0.447 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.399 -2.682 4.136 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.814 -2.084 4.584 1.00 0.00 H new ATOM 509 N GLU A 33 -4.141 0.320 5.054 1.00 0.00 N ATOM 510 CA GLU A 33 -3.186 1.207 5.711 1.00 0.00 C ATOM 511 C GLU A 33 -1.762 0.895 5.262 1.00 0.00 C ATOM 512 O GLU A 33 -1.101 1.723 4.637 1.00 0.00 O ATOM 513 CB GLU A 33 -3.293 1.075 7.232 1.00 0.00 C ATOM 514 CG GLU A 33 -2.335 1.980 7.990 1.00 0.00 C ATOM 515 CD GLU A 33 -2.779 3.429 7.991 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.981 3.682 7.771 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.923 4.312 8.212 1.00 0.00 O ATOM 0 H GLU A 33 -3.718 -0.366 4.429 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.425 2.232 5.427 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.314 1.304 7.537 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.101 0.040 7.513 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.248 1.630 9.019 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.343 1.908 7.544 1.00 0.00 H new ATOM 524 N ASN A 34 -1.298 -0.308 5.584 1.00 0.00 N ATOM 525 CA ASN A 34 0.045 -0.733 5.213 1.00 0.00 C ATOM 526 C ASN A 34 0.040 -1.413 3.848 1.00 0.00 C ATOM 527 O ASN A 34 -0.951 -2.030 3.456 1.00 0.00 O ATOM 528 CB ASN A 34 0.611 -1.683 6.270 1.00 0.00 C ATOM 529 CG ASN A 34 2.127 -1.729 6.253 1.00 0.00 C ATOM 530 OD1 ASN A 34 2.681 -2.917 6.036 1.00 0.00 O flip ATOM 531 ND2 ASN A 34 2.792 -0.710 6.433 1.00 0.00 N flip ATOM 0 H ASN A 34 -1.833 -1.005 6.101 1.00 0.00 H new ATOM 0 HA ASN A 34 0.679 0.152 5.155 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.271 -1.369 7.257 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.218 -2.686 6.102 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.325 0.182 6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.811 -0.757 6.419 1.00 0.00 H new ATOM 538 N ARG A 35 1.150 -1.293 3.127 1.00 0.00 N ATOM 539 CA ARG A 35 1.276 -1.887 1.808 1.00 0.00 C ATOM 540 C ARG A 35 1.295 -3.411 1.865 1.00 0.00 C ATOM 541 O ARG A 35 1.238 -4.080 0.833 1.00 0.00 O ATOM 542 CB ARG A 35 2.546 -1.371 1.148 1.00 0.00 C ATOM 543 CG ARG A 35 2.478 0.103 0.787 1.00 0.00 C ATOM 544 CD ARG A 35 1.547 0.345 -0.390 1.00 0.00 C ATOM 545 NE ARG A 35 0.184 0.648 0.047 1.00 0.00 N ATOM 546 CZ ARG A 35 -0.226 1.862 0.411 1.00 0.00 C ATOM 547 NH1 ARG A 35 0.616 2.888 0.402 1.00 0.00 N ATOM 548 NH2 ARG A 35 -1.483 2.050 0.789 1.00 0.00 N ATOM 0 H ARG A 35 1.978 -0.786 3.440 1.00 0.00 H new ATOM 0 HA ARG A 35 0.404 -1.599 1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.389 -1.535 1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.740 -1.951 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.133 0.674 1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.477 0.466 0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.928 1.171 -0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.535 -0.536 -1.031 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.492 -0.115 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.585 2.750 0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.294 3.814 0.682 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.135 1.265 0.801 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.798 2.979 1.068 1.00 0.00 H new ATOM 562 N ASN A 36 1.372 -3.952 3.070 1.00 0.00 N ATOM 563 CA ASN A 36 1.394 -5.397 3.261 1.00 0.00 C ATOM 564 C ASN A 36 -0.023 -5.946 3.410 1.00 0.00 C ATOM 565 O ASN A 36 -0.272 -7.124 3.156 1.00 0.00 O ATOM 566 CB ASN A 36 2.226 -5.756 4.494 1.00 0.00 C ATOM 567 CG ASN A 36 2.638 -7.214 4.509 1.00 0.00 C ATOM 568 OD1 ASN A 36 2.409 -7.946 3.547 1.00 0.00 O ATOM 569 ND2 ASN A 36 3.252 -7.643 5.606 1.00 0.00 N ATOM 0 H ASN A 36 1.421 -3.412 3.934 1.00 0.00 H new ATOM 0 HA ASN A 36 1.849 -5.850 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.117 -5.129 4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.652 -5.534 5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.554 -8.615 5.674 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.421 -7.001 6.380 1.00 0.00 H new ATOM 576 N GLN A 37 -0.949 -5.082 3.818 1.00 0.00 N ATOM 577 CA GLN A 37 -2.342 -5.479 3.995 1.00 0.00 C ATOM 578 C GLN A 37 -3.251 -4.656 3.088 1.00 0.00 C ATOM 579 O GLN A 37 -3.159 -3.429 3.049 1.00 0.00 O ATOM 580 CB GLN A 37 -2.765 -5.305 5.454 1.00 0.00 C ATOM 581 CG GLN A 37 -1.780 -5.900 6.448 1.00 0.00 C ATOM 582 CD GLN A 37 -1.470 -7.357 6.160 1.00 0.00 C ATOM 583 OE1 GLN A 37 -2.375 -8.182 6.032 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.186 -7.680 6.058 1.00 0.00 N ATOM 0 H GLN A 37 -0.759 -4.103 4.032 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.435 -6.531 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.884 -4.242 5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.740 -5.770 5.599 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.855 -5.324 6.426 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.187 -5.811 7.455 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.531 -6.963 6.171 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.083 -8.645 5.866 1.00 0.00 H new ATOM 593 N LYS A 38 -4.126 -5.337 2.354 1.00 0.00 N ATOM 594 CA LYS A 38 -5.046 -4.661 1.445 1.00 0.00 C ATOM 595 C LYS A 38 -6.497 -4.980 1.787 1.00 0.00 C ATOM 596 O LYS A 38 -6.816 -6.089 2.216 1.00 0.00 O ATOM 597 CB LYS A 38 -4.751 -5.062 -0.002 1.00 0.00 C ATOM 598 CG LYS A 38 -4.998 -6.537 -0.287 1.00 0.00 C ATOM 599 CD LYS A 38 -5.988 -6.732 -1.425 1.00 0.00 C ATOM 600 CE LYS A 38 -5.285 -7.105 -2.720 1.00 0.00 C ATOM 601 NZ LYS A 38 -6.196 -7.809 -3.665 1.00 0.00 N ATOM 0 H LYS A 38 -4.217 -6.353 2.370 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.898 -3.587 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.370 -4.463 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.712 -4.825 -0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.055 -7.022 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.377 -7.023 0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.700 -7.513 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.560 -5.816 -1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.896 -6.204 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.429 -7.743 -2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.913 -8.807 -3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.173 -7.752 -3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.139 -7.360 -4.602 1.00 0.00 H new ATOM 615 N CYS A 39 -7.372 -3.999 1.588 1.00 0.00 N ATOM 616 CA CYS A 39 -8.792 -4.172 1.866 1.00 0.00 C ATOM 617 C CYS A 39 -9.492 -4.844 0.690 1.00 0.00 C ATOM 618 O CYS A 39 -9.858 -4.186 -0.285 1.00 0.00 O ATOM 619 CB CYS A 39 -9.445 -2.821 2.161 1.00 0.00 C ATOM 620 SG CYS A 39 -11.226 -2.921 2.536 1.00 0.00 S ATOM 0 H CYS A 39 -7.121 -3.075 1.235 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.893 -4.812 2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.933 -2.358 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.302 -2.165 1.302 1.00 0.00 H new ATOM 625 N CYS A 40 -9.670 -6.156 0.786 1.00 0.00 N ATOM 626 CA CYS A 40 -10.317 -6.921 -0.266 1.00 0.00 C ATOM 627 C CYS A 40 -11.813 -6.625 -0.314 1.00 0.00 C ATOM 628 O CYS A 40 -12.353 -5.965 0.574 1.00 0.00 O ATOM 629 CB CYS A 40 -10.073 -8.410 -0.034 1.00 0.00 C ATOM 630 SG CYS A 40 -8.814 -9.133 -1.137 1.00 0.00 S ATOM 0 H CYS A 40 -9.373 -6.712 1.587 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.890 -6.631 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.765 -8.561 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.012 -8.947 -0.169 1.00 0.00 H new ATOM 635 N GLU A 41 -12.479 -7.113 -1.358 1.00 0.00 N ATOM 636 CA GLU A 41 -13.913 -6.888 -1.516 1.00 0.00 C ATOM 637 C GLU A 41 -14.720 -8.041 -0.928 1.00 0.00 C ATOM 638 O GLU A 41 -14.620 -9.176 -1.391 1.00 0.00 O ATOM 639 CB GLU A 41 -14.262 -6.708 -2.994 1.00 0.00 C ATOM 640 CG GLU A 41 -15.733 -6.416 -3.240 1.00 0.00 C ATOM 641 CD GLU A 41 -15.948 -5.299 -4.241 1.00 0.00 C ATOM 642 OE1 GLU A 41 -15.995 -4.124 -3.821 1.00 0.00 O ATOM 643 OE2 GLU A 41 -16.071 -5.599 -5.448 1.00 0.00 O ATOM 0 H GLU A 41 -12.052 -7.663 -2.103 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.171 -5.979 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.665 -5.893 -3.403 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -13.984 -7.611 -3.537 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.223 -7.320 -3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.209 -6.149 -2.296 1.00 0.00 H new ATOM 650 N TYR A 42 -15.516 -7.735 0.099 1.00 0.00 N ATOM 651 CA TYR A 42 -16.348 -8.723 0.775 1.00 0.00 C ATOM 652 C TYR A 42 -16.797 -9.846 -0.160 1.00 0.00 C ATOM 653 O TYR A 42 -17.305 -9.534 -1.258 1.00 0.00 O ATOM 654 CB TYR A 42 -17.563 -8.047 1.391 1.00 0.00 C ATOM 655 CG TYR A 42 -17.627 -8.164 2.897 1.00 0.00 C ATOM 656 CD1 TYR A 42 -16.998 -7.232 3.713 1.00 0.00 C ATOM 657 CD2 TYR A 42 -18.318 -9.207 3.504 1.00 0.00 C ATOM 658 CE1 TYR A 42 -17.055 -7.335 5.090 1.00 0.00 C ATOM 659 CE2 TYR A 42 -18.380 -9.315 4.880 1.00 0.00 C ATOM 660 CZ TYR A 42 -17.746 -8.379 5.668 1.00 0.00 C ATOM 661 OH TYR A 42 -17.805 -8.483 7.039 1.00 0.00 O ATOM 662 OXT TYR A 42 -16.633 -11.026 0.214 1.00 0.00 O ATOM 0 H TYR A 42 -15.599 -6.794 0.483 1.00 0.00 H new ATOM 0 HA TYR A 42 -15.739 -9.175 1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -17.558 -6.992 1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -18.466 -8.483 0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.455 -6.413 3.264 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -18.814 -9.944 2.890 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.561 -6.602 5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -18.923 -10.130 5.336 1.00 0.00 H new ATOM 0 HH TYR A 42 -18.331 -9.273 7.285 1.00 0.00 H new TER 672 TYR A 42