USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 18 LYS NZ :NH3+ -156:sc= -0.109 (180deg=-0.711) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.211 X(o=-0.32,f=-0.6) USER MOD Set 2.1: A 8 THR OG1 : rot 88:sc= 0.0635 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.284 K(o=0.35,f=-1.9!) USER MOD Single : A 1 PCA N :NH3+ 174:sc= -0.449 (180deg=-0.52) USER MOD Single : A 3 THR OG1 : rot 15:sc= 0.756 USER MOD Single : A 4 GLN :FLIP amide:sc= -2.5! C(o=-3.2!,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.438 USER MOD Single : A 11 ASN : amide:sc= -0.797 K(o=-0.8,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= 0 F(o=-1,f=0) USER MOD Single : A 23 THR OG1 : rot -80:sc= 0.34 USER MOD Single : A 24 ASN : amide:sc= -0.537 K(o=-0.54,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc=-0.00479 (180deg=-0.213) USER MOD Single : A 29 MET CE :methyl 168:sc= -0.0248 (180deg=-0.425) USER MOD Single : A 30 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.684) USER MOD Single : A 32 LYS NZ :NH3+ 144:sc= 0.00165 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.328 0.827 1.108 1.00 1.00 N HETATM 2 CA PCA A 1 1.530 1.331 0.400 1.00 1.00 C HETATM 3 CB PCA A 1 2.438 0.105 0.345 1.00 1.00 C HETATM 4 CG PCA A 1 1.407 -1.038 0.249 1.00 1.00 C HETATM 5 CD PCA A 1 0.228 -0.470 1.048 1.00 1.00 C HETATM 6 OE PCA A 1 -0.650 -1.150 1.537 1.00 1.00 O HETATM 7 C PCA A 1 1.146 1.905 -0.973 1.00 1.00 C HETATM 8 O PCA A 1 0.630 1.180 -1.801 1.00 1.00 O HETATM 0 H2 PCA A 1 0.617 0.352 1.987 1.00 1.00 H new HETATM 0 HA PCA A 1 2.034 2.164 0.890 1.00 1.00 H new HETATM 0 HB2 PCA A 1 3.106 0.128 -0.516 1.00 1.00 H new HETATM 0 HB3 PCA A 1 3.065 0.019 1.233 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.133 -1.255 -0.783 1.00 1.00 H new HETATM 0 HG3 PCA A 1 1.784 -1.965 0.681 1.00 1.00 H new ATOM 15 N PHE A 2 1.408 3.184 -1.132 1.00 1.00 N ATOM 16 CA PHE A 2 1.134 3.983 -2.376 1.00 1.00 C ATOM 17 C PHE A 2 0.866 3.140 -3.636 1.00 1.00 C ATOM 18 O PHE A 2 1.605 2.222 -3.940 1.00 1.00 O ATOM 19 CB PHE A 2 2.347 4.908 -2.622 1.00 1.00 C ATOM 20 CG PHE A 2 1.939 6.343 -2.985 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.984 6.562 -3.945 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.520 7.433 -2.361 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.598 7.837 -4.293 1.00 1.00 C ATOM 24 CE2 PHE A 2 2.142 8.716 -2.701 1.00 1.00 C ATOM 25 CZ PHE A 2 1.179 8.920 -3.669 1.00 1.00 C ATOM 0 H PHE A 2 1.832 3.744 -0.393 1.00 1.00 H new ATOM 0 HA PHE A 2 0.214 4.540 -2.202 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.970 4.928 -1.728 1.00 1.00 H new ATOM 0 HB3 PHE A 2 2.956 4.494 -3.426 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.526 5.717 -4.438 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.274 7.279 -1.603 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.156 7.988 -5.051 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.600 9.561 -2.209 1.00 1.00 H new ATOM 0 HZ PHE A 2 0.882 9.924 -3.936 1.00 1.00 H new ATOM 35 N THR A 3 -0.178 3.495 -4.334 1.00 1.00 N ATOM 36 CA THR A 3 -0.565 2.771 -5.574 1.00 1.00 C ATOM 37 C THR A 3 -0.462 3.701 -6.774 1.00 1.00 C ATOM 38 O THR A 3 -0.297 4.900 -6.651 1.00 1.00 O ATOM 39 CB THR A 3 -2.012 2.251 -5.423 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.797 3.376 -5.048 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.113 1.253 -4.251 1.00 1.00 C ATOM 0 H THR A 3 -0.791 4.273 -4.090 1.00 1.00 H new ATOM 0 HA THR A 3 0.108 1.929 -5.732 1.00 1.00 H new ATOM 0 HB THR A 3 -2.331 1.771 -6.348 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.293 4.199 -5.220 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.140 0.899 -4.162 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.452 0.406 -4.436 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.818 1.748 -3.325 1.00 1.00 H new ATOM 49 N GLN A 4 -0.573 3.070 -7.909 1.00 1.00 N ATOM 50 CA GLN A 4 -0.504 3.762 -9.218 1.00 1.00 C ATOM 51 C GLN A 4 -1.848 3.536 -9.917 1.00 1.00 C ATOM 52 O GLN A 4 -1.934 3.270 -11.102 1.00 1.00 O ATOM 53 CB GLN A 4 0.673 3.164 -10.043 1.00 1.00 C ATOM 54 CG GLN A 4 2.049 3.448 -9.377 1.00 1.00 C ATOM 55 CD GLN A 4 2.198 2.710 -8.036 1.00 1.00 C ATOM 56 OE1 GLN A 4 2.436 3.400 -6.953 1.00 1.00 O flip ATOM 57 NE2 GLN A 4 2.098 1.501 -7.960 1.00 1.00 N flip ATOM 0 H GLN A 4 -0.714 2.062 -7.980 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.324 4.831 -9.107 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.534 2.088 -10.146 1.00 1.00 H new ATOM 0 HB3 GLN A 4 0.662 3.584 -11.049 1.00 1.00 H new ATOM 0 HG2 GLN A 4 2.849 3.142 -10.051 1.00 1.00 H new ATOM 0 HG3 GLN A 4 2.160 4.520 -9.216 1.00 1.00 H new ATOM 0 HE21 GLN A 4 1.912 0.951 -8.799 1.00 1.00 H new ATOM 0 HE22 GLN A 4 2.200 1.037 -7.058 1.00 1.00 H new ATOM 66 N GLU A 5 -2.863 3.663 -9.104 1.00 1.00 N ATOM 67 CA GLU A 5 -4.282 3.495 -9.545 1.00 1.00 C ATOM 68 C GLU A 5 -4.938 4.865 -9.429 1.00 1.00 C ATOM 69 O GLU A 5 -4.384 5.738 -8.794 1.00 1.00 O ATOM 70 CB GLU A 5 -4.946 2.484 -8.611 1.00 1.00 C ATOM 71 CG GLU A 5 -6.392 2.140 -9.051 1.00 1.00 C ATOM 72 CD GLU A 5 -6.413 1.626 -10.502 1.00 1.00 C ATOM 73 OE1 GLU A 5 -5.838 0.571 -10.716 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.003 2.321 -11.315 1.00 1.00 O ATOM 0 H GLU A 5 -2.763 3.885 -8.113 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.369 3.130 -10.568 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.350 1.572 -8.583 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.962 2.885 -7.597 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.809 1.384 -8.386 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.024 3.024 -8.964 1.00 1.00 H new ATOM 81 N SER A 6 -6.089 5.016 -10.033 1.00 1.00 N ATOM 82 CA SER A 6 -6.818 6.296 -9.991 1.00 1.00 C ATOM 83 C SER A 6 -7.976 6.251 -8.999 1.00 1.00 C ATOM 84 O SER A 6 -8.472 5.195 -8.649 1.00 1.00 O ATOM 85 CB SER A 6 -7.341 6.580 -11.376 1.00 1.00 C ATOM 86 OG SER A 6 -6.187 6.620 -12.202 1.00 1.00 O ATOM 0 H SER A 6 -6.556 4.281 -10.564 1.00 1.00 H new ATOM 0 HA SER A 6 -6.140 7.083 -9.662 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.034 5.805 -11.703 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.882 7.526 -11.408 1.00 1.00 H new ATOM 0 HG SER A 6 -6.453 6.801 -13.128 1.00 1.00 H new ATOM 92 N CYS A 7 -8.361 7.429 -8.583 1.00 1.00 N ATOM 93 CA CYS A 7 -9.482 7.581 -7.607 1.00 1.00 C ATOM 94 C CYS A 7 -10.316 8.814 -7.911 1.00 1.00 C ATOM 95 O CYS A 7 -9.974 9.662 -8.713 1.00 1.00 O ATOM 96 CB CYS A 7 -8.887 7.683 -6.209 1.00 1.00 C ATOM 97 SG CYS A 7 -7.724 9.043 -5.964 1.00 1.00 S ATOM 0 H CYS A 7 -7.939 8.308 -8.883 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.141 6.716 -7.679 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.701 7.789 -5.492 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.379 6.746 -5.979 1.00 1.00 H new ATOM 102 N THR A 8 -11.408 8.822 -7.207 1.00 1.00 N ATOM 103 CA THR A 8 -12.426 9.900 -7.274 1.00 1.00 C ATOM 104 C THR A 8 -12.449 10.461 -5.852 1.00 1.00 C ATOM 105 O THR A 8 -12.474 11.658 -5.643 1.00 1.00 O ATOM 106 CB THR A 8 -13.779 9.304 -7.647 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.557 8.641 -8.886 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.820 10.402 -7.945 1.00 1.00 C ATOM 0 H THR A 8 -11.648 8.080 -6.550 1.00 1.00 H new ATOM 0 HA THR A 8 -12.205 10.665 -8.019 1.00 1.00 H new ATOM 0 HB THR A 8 -14.144 8.674 -6.836 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.255 7.724 -8.717 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.772 9.940 -8.207 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.952 11.028 -7.062 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.474 11.016 -8.777 1.00 1.00 H new ATOM 116 N ALA A 9 -12.440 9.534 -4.922 1.00 1.00 N ATOM 117 CA ALA A 9 -12.462 9.878 -3.466 1.00 1.00 C ATOM 118 C ALA A 9 -11.456 9.025 -2.683 1.00 1.00 C ATOM 119 O ALA A 9 -10.914 8.066 -3.197 1.00 1.00 O ATOM 120 CB ALA A 9 -13.880 9.640 -2.938 1.00 1.00 C ATOM 0 H ALA A 9 -12.418 8.533 -5.117 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.179 10.922 -3.335 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.919 9.885 -1.877 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.582 10.272 -3.482 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.150 8.593 -3.079 1.00 1.00 H new ATOM 126 N SER A 10 -11.249 9.411 -1.448 1.00 1.00 N ATOM 127 CA SER A 10 -10.319 8.708 -0.533 1.00 1.00 C ATOM 128 C SER A 10 -11.074 7.444 -0.109 1.00 1.00 C ATOM 129 O SER A 10 -10.547 6.348 -0.054 1.00 1.00 O ATOM 130 CB SER A 10 -10.043 9.625 0.646 1.00 1.00 C ATOM 131 OG SER A 10 -9.373 10.738 0.072 1.00 1.00 O ATOM 0 H SER A 10 -11.710 10.218 -1.028 1.00 1.00 H new ATOM 0 HA SER A 10 -9.359 8.449 -0.979 1.00 1.00 H new ATOM 0 HB2 SER A 10 -10.966 9.927 1.140 1.00 1.00 H new ATOM 0 HB3 SER A 10 -9.426 9.133 1.398 1.00 1.00 H new ATOM 0 HG SER A 10 -9.157 11.387 0.774 1.00 1.00 H new ATOM 137 N ASN A 11 -12.326 7.688 0.181 1.00 1.00 N ATOM 138 CA ASN A 11 -13.266 6.623 0.609 1.00 1.00 C ATOM 139 C ASN A 11 -13.250 5.488 -0.420 1.00 1.00 C ATOM 140 O ASN A 11 -13.438 4.329 -0.103 1.00 1.00 O ATOM 141 CB ASN A 11 -14.657 7.242 0.733 1.00 1.00 C ATOM 142 CG ASN A 11 -15.669 6.229 1.292 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.970 5.220 0.685 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.215 6.464 2.453 1.00 1.00 N ATOM 0 H ASN A 11 -12.744 8.617 0.135 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.974 6.204 1.572 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.613 8.114 1.386 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.991 7.592 -0.244 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.888 5.804 2.843 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -15.969 7.308 2.971 1.00 1.00 H new ATOM 151 N GLN A 12 -13.010 5.902 -1.635 1.00 1.00 N ATOM 152 CA GLN A 12 -12.948 4.980 -2.791 1.00 1.00 C ATOM 153 C GLN A 12 -11.518 4.443 -2.890 1.00 1.00 C ATOM 154 O GLN A 12 -11.320 3.286 -3.202 1.00 1.00 O ATOM 155 CB GLN A 12 -13.312 5.764 -4.050 1.00 1.00 C ATOM 156 CG GLN A 12 -13.463 4.837 -5.268 1.00 1.00 C ATOM 157 CD GLN A 12 -13.674 5.719 -6.505 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.762 6.365 -6.982 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.855 5.780 -7.052 1.00 1.00 N ATOM 0 H GLN A 12 -12.849 6.880 -1.875 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.642 4.147 -2.676 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.244 6.305 -3.886 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.542 6.509 -4.252 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.575 4.216 -5.388 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.308 4.162 -5.132 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.627 5.242 -6.659 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -15.007 6.366 -7.873 1.00 1.00 H new ATOM 168 N CYS A 13 -10.570 5.309 -2.616 1.00 1.00 N ATOM 169 CA CYS A 13 -9.124 4.909 -2.677 1.00 1.00 C ATOM 170 C CYS A 13 -8.902 3.696 -1.775 1.00 1.00 C ATOM 171 O CYS A 13 -8.033 2.888 -2.029 1.00 1.00 O ATOM 172 CB CYS A 13 -8.240 6.087 -2.219 1.00 1.00 C ATOM 173 SG CYS A 13 -6.461 5.823 -2.001 1.00 1.00 S ATOM 0 H CYS A 13 -10.735 6.280 -2.351 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.854 4.648 -3.700 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.366 6.893 -2.942 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.637 6.446 -1.270 1.00 1.00 H new ATOM 178 N TRP A 14 -9.705 3.616 -0.743 1.00 1.00 N ATOM 179 CA TRP A 14 -9.603 2.476 0.214 1.00 1.00 C ATOM 180 C TRP A 14 -9.841 1.162 -0.541 1.00 1.00 C ATOM 181 O TRP A 14 -9.106 0.206 -0.392 1.00 1.00 O ATOM 182 CB TRP A 14 -10.663 2.593 1.306 1.00 1.00 C ATOM 183 CG TRP A 14 -10.577 3.919 2.064 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.473 4.700 2.206 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.602 4.482 2.727 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.905 5.694 2.957 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.176 5.660 3.328 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.923 4.057 2.866 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.072 6.418 4.078 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.819 4.816 3.616 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.393 5.997 4.222 1.00 1.00 C ATOM 0 H TRP A 14 -10.431 4.297 -0.523 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.611 2.493 0.666 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.653 2.497 0.859 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.549 1.768 2.009 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.484 4.544 1.802 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.288 6.455 3.240 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.250 3.143 2.394 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.743 7.333 4.548 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.842 4.490 3.728 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.087 6.586 4.803 1.00 1.00 H new ATOM 202 N SER A 15 -10.887 1.182 -1.332 1.00 1.00 N ATOM 203 CA SER A 15 -11.287 0.007 -2.150 1.00 1.00 C ATOM 204 C SER A 15 -10.132 -0.406 -3.057 1.00 1.00 C ATOM 205 O SER A 15 -9.828 -1.576 -3.186 1.00 1.00 O ATOM 206 CB SER A 15 -12.524 0.373 -3.000 1.00 1.00 C ATOM 207 OG SER A 15 -12.867 -0.820 -3.695 1.00 1.00 O ATOM 0 H SER A 15 -11.495 1.993 -1.443 1.00 1.00 H new ATOM 0 HA SER A 15 -11.536 -0.827 -1.494 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.347 0.713 -2.371 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.299 1.182 -3.695 1.00 1.00 H new ATOM 0 HG SER A 15 -13.653 -0.657 -4.257 1.00 1.00 H new ATOM 213 N ILE A 16 -9.528 0.590 -3.654 1.00 1.00 N ATOM 214 CA ILE A 16 -8.377 0.345 -4.572 1.00 1.00 C ATOM 215 C ILE A 16 -7.277 -0.352 -3.770 1.00 1.00 C ATOM 216 O ILE A 16 -6.764 -1.375 -4.171 1.00 1.00 O ATOM 217 CB ILE A 16 -7.883 1.702 -5.146 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.739 2.156 -6.368 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.391 1.671 -5.552 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.175 2.515 -5.964 1.00 1.00 C ATOM 0 H ILE A 16 -9.786 1.571 -3.543 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.667 -0.288 -5.411 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.000 2.422 -4.336 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.269 3.019 -6.839 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.760 1.359 -7.111 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.101 2.645 -5.946 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.781 1.436 -4.679 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.238 0.910 -6.317 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.734 2.825 -6.846 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.656 1.645 -5.517 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.156 3.330 -5.241 1.00 1.00 H new ATOM 232 N CYS A 17 -6.968 0.239 -2.650 1.00 1.00 N ATOM 233 CA CYS A 17 -5.913 -0.298 -1.740 1.00 1.00 C ATOM 234 C CYS A 17 -6.213 -1.738 -1.329 1.00 1.00 C ATOM 235 O CYS A 17 -5.318 -2.542 -1.167 1.00 1.00 O ATOM 236 CB CYS A 17 -5.834 0.599 -0.499 1.00 1.00 C ATOM 237 SG CYS A 17 -5.425 2.337 -0.774 1.00 1.00 S ATOM 0 H CYS A 17 -7.414 1.094 -2.318 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.958 -0.300 -2.266 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.794 0.553 0.015 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.090 0.178 0.178 1.00 1.00 H new ATOM 242 N LYS A 18 -7.483 -1.998 -1.184 1.00 1.00 N ATOM 243 CA LYS A 18 -7.965 -3.344 -0.782 1.00 1.00 C ATOM 244 C LYS A 18 -7.818 -4.369 -1.913 1.00 1.00 C ATOM 245 O LYS A 18 -7.538 -5.524 -1.650 1.00 1.00 O ATOM 246 CB LYS A 18 -9.434 -3.162 -0.338 1.00 1.00 C ATOM 247 CG LYS A 18 -10.028 -4.467 0.253 1.00 1.00 C ATOM 248 CD LYS A 18 -10.637 -5.370 -0.853 1.00 1.00 C ATOM 249 CE LYS A 18 -11.054 -6.719 -0.241 1.00 1.00 C ATOM 250 NZ LYS A 18 -9.855 -7.443 0.273 1.00 1.00 N ATOM 0 H LYS A 18 -8.224 -1.313 -1.332 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.365 -3.747 0.034 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.492 -2.368 0.406 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.034 -2.844 -1.191 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.249 -5.015 0.783 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.797 -4.219 0.985 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.500 -4.880 -1.303 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.910 -5.529 -1.649 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.764 -6.555 0.569 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.561 -7.326 -0.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.052 -8.464 0.304 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.046 -7.265 -0.356 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -9.630 -7.105 1.230 1.00 1.00 H new ATOM 264 N ARG A 19 -8.002 -3.932 -3.132 1.00 1.00 N ATOM 265 CA ARG A 19 -7.881 -4.854 -4.295 1.00 1.00 C ATOM 266 C ARG A 19 -6.481 -4.813 -4.928 1.00 1.00 C ATOM 267 O ARG A 19 -6.208 -5.507 -5.888 1.00 1.00 O ATOM 268 CB ARG A 19 -8.958 -4.456 -5.303 1.00 1.00 C ATOM 269 CG ARG A 19 -8.702 -3.073 -5.926 1.00 1.00 C ATOM 270 CD ARG A 19 -9.942 -2.613 -6.701 1.00 1.00 C ATOM 271 NE ARG A 19 -11.032 -2.386 -5.704 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.167 -3.024 -5.795 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.930 -2.820 -6.834 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.498 -3.844 -4.838 1.00 1.00 N ATOM 0 H ARG A 19 -8.233 -2.968 -3.371 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.023 -5.883 -3.965 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.004 -5.204 -6.094 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.930 -4.454 -4.809 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.462 -2.351 -5.145 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.841 -3.119 -6.593 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.731 -1.698 -7.255 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.240 -3.366 -7.431 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.887 -1.724 -4.942 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.637 -2.169 -7.562 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.820 -3.312 -6.918 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.875 -3.976 -4.041 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.380 -4.354 -4.886 1.00 1.00 H new ATOM 288 N LEU A 20 -5.646 -3.989 -4.348 1.00 1.00 N ATOM 289 CA LEU A 20 -4.232 -3.816 -4.819 1.00 1.00 C ATOM 290 C LEU A 20 -3.266 -4.376 -3.775 1.00 1.00 C ATOM 291 O LEU A 20 -2.617 -5.381 -3.994 1.00 1.00 O ATOM 292 CB LEU A 20 -3.924 -2.300 -5.049 1.00 1.00 C ATOM 293 CG LEU A 20 -3.869 -1.973 -6.552 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.220 -2.175 -7.166 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.379 -0.541 -6.792 1.00 1.00 C ATOM 0 H LEU A 20 -5.890 -3.411 -3.544 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.107 -4.355 -5.758 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.690 -1.692 -4.568 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.973 -2.043 -4.582 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.157 -2.650 -7.024 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.175 -1.942 -8.230 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.528 -3.212 -7.035 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.942 -1.518 -6.681 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.351 -0.341 -7.863 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.058 0.162 -6.309 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.379 -0.424 -6.375 1.00 1.00 H new ATOM 307 N HIS A 21 -3.217 -3.684 -2.672 1.00 1.00 N ATOM 308 CA HIS A 21 -2.336 -4.060 -1.530 1.00 1.00 C ATOM 309 C HIS A 21 -3.146 -4.288 -0.240 1.00 1.00 C ATOM 310 O HIS A 21 -2.805 -3.785 0.809 1.00 1.00 O ATOM 311 CB HIS A 21 -1.302 -2.921 -1.384 1.00 1.00 C ATOM 312 CG HIS A 21 -0.309 -3.015 -2.554 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.367 -2.546 -3.861 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.834 -3.611 -2.485 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 0.731 -2.876 -4.509 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 1.442 -3.529 -3.624 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.771 -2.843 -2.509 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.831 -5.008 -1.717 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.802 -1.952 -1.387 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.777 -3.005 -0.433 1.00 1.00 H new ATOM 0 HD2 HIS A 21 1.224 -4.105 -1.607 1.00 1.00 H new ATOM 0 HE1 HIS A 21 0.987 -2.658 -5.535 1.00 1.00 H new ATOM 0 HE2 HIS A 21 2.363 -3.925 -3.810 1.00 1.00 H new ATOM 324 N ASN A 22 -4.192 -5.062 -0.401 1.00 1.00 N ATOM 325 CA ASN A 22 -5.164 -5.463 0.671 1.00 1.00 C ATOM 326 C ASN A 22 -5.184 -4.594 1.946 1.00 1.00 C ATOM 327 O ASN A 22 -5.031 -5.056 3.061 1.00 1.00 O ATOM 328 CB ASN A 22 -4.856 -6.940 1.013 1.00 1.00 C ATOM 329 CG ASN A 22 -5.956 -7.516 1.920 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.113 -7.575 1.554 1.00 1.00 O ATOM 331 ND2 ASN A 22 -5.635 -7.950 3.107 1.00 1.00 N ATOM 0 H ASN A 22 -4.428 -5.463 -1.309 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.166 -5.313 0.270 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.786 -7.526 0.097 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -3.889 -7.011 1.511 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -6.353 -8.335 3.720 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -4.666 -7.904 3.422 1.00 1.00 H new ATOM 338 N THR A 23 -5.374 -3.327 1.693 1.00 1.00 N ATOM 339 CA THR A 23 -5.443 -2.291 2.768 1.00 1.00 C ATOM 340 C THR A 23 -6.708 -1.440 2.599 1.00 1.00 C ATOM 341 O THR A 23 -7.324 -1.454 1.550 1.00 1.00 O ATOM 342 CB THR A 23 -4.172 -1.407 2.703 1.00 1.00 C ATOM 343 OG1 THR A 23 -3.818 -1.286 1.330 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.004 -2.114 3.408 1.00 1.00 C ATOM 0 H THR A 23 -5.488 -2.953 0.751 1.00 1.00 H new ATOM 0 HA THR A 23 -5.490 -2.775 3.744 1.00 1.00 H new ATOM 0 HB THR A 23 -4.364 -0.444 3.176 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.334 -2.089 1.045 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.115 -1.486 3.358 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.263 -2.293 4.451 1.00 1.00 H new ATOM 0 HG23 THR A 23 -2.804 -3.066 2.916 1.00 1.00 H new ATOM 352 N ASN A 24 -7.058 -0.724 3.640 1.00 1.00 N ATOM 353 CA ASN A 24 -8.267 0.144 3.628 1.00 1.00 C ATOM 354 C ASN A 24 -7.994 1.574 4.115 1.00 1.00 C ATOM 355 O ASN A 24 -8.884 2.403 4.112 1.00 1.00 O ATOM 356 CB ASN A 24 -9.317 -0.526 4.513 1.00 1.00 C ATOM 357 CG ASN A 24 -10.702 0.096 4.290 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.316 -0.080 3.256 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.226 0.834 5.230 1.00 1.00 N ATOM 0 H ASN A 24 -6.539 -0.708 4.518 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.612 0.247 2.599 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.354 -1.593 4.295 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.033 -0.425 5.561 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.144 1.258 5.094 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.718 0.987 6.101 1.00 1.00 H new ATOM 366 N ARG A 25 -6.775 1.816 4.514 1.00 1.00 N ATOM 367 CA ARG A 25 -6.392 3.175 5.018 1.00 1.00 C ATOM 368 C ARG A 25 -5.527 3.929 4.001 1.00 1.00 C ATOM 369 O ARG A 25 -4.330 4.069 4.154 1.00 1.00 O ATOM 370 CB ARG A 25 -5.627 3.017 6.364 1.00 1.00 C ATOM 371 CG ARG A 25 -6.498 2.231 7.385 1.00 1.00 C ATOM 372 CD ARG A 25 -5.873 0.854 7.695 1.00 1.00 C ATOM 373 NE ARG A 25 -5.670 0.099 6.420 1.00 1.00 N ATOM 374 CZ ARG A 25 -4.474 -0.320 6.104 1.00 1.00 C ATOM 375 NH1 ARG A 25 -4.050 -1.440 6.619 1.00 1.00 N ATOM 376 NH2 ARG A 25 -3.744 0.390 5.289 1.00 1.00 N ATOM 0 H ARG A 25 -6.021 1.130 4.514 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.299 3.760 5.170 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.686 2.492 6.197 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -5.378 3.999 6.767 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -6.595 2.807 8.306 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.503 2.097 6.985 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.921 0.983 8.209 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -6.523 0.290 8.364 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.460 -0.087 5.802 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.649 -1.968 7.254 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -3.120 -1.788 6.387 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -4.109 1.262 4.906 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -2.808 0.073 5.035 1.00 1.00 H new ATOM 390 N GLY A 26 -6.200 4.386 2.976 1.00 1.00 N ATOM 391 CA GLY A 26 -5.567 5.150 1.874 1.00 1.00 C ATOM 392 C GLY A 26 -6.234 6.516 1.687 1.00 1.00 C ATOM 393 O GLY A 26 -7.285 6.788 2.235 1.00 1.00 O ATOM 0 H GLY A 26 -7.204 4.251 2.860 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.507 5.287 2.086 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.636 4.580 0.948 1.00 1.00 H new ATOM 397 N LYS A 27 -5.577 7.331 0.905 1.00 1.00 N ATOM 398 CA LYS A 27 -6.070 8.712 0.600 1.00 1.00 C ATOM 399 C LYS A 27 -6.016 8.965 -0.910 1.00 1.00 C ATOM 400 O LYS A 27 -5.170 8.420 -1.592 1.00 1.00 O ATOM 401 CB LYS A 27 -5.176 9.736 1.316 1.00 1.00 C ATOM 402 CG LYS A 27 -5.224 9.525 2.849 1.00 1.00 C ATOM 403 CD LYS A 27 -4.207 10.456 3.557 1.00 1.00 C ATOM 404 CE LYS A 27 -4.514 11.946 3.292 1.00 1.00 C ATOM 405 NZ LYS A 27 -5.884 12.292 3.771 1.00 1.00 N ATOM 0 H LYS A 27 -4.695 7.092 0.452 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.100 8.810 0.944 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.149 9.640 0.962 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.504 10.746 1.072 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.229 9.727 3.219 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.000 8.485 3.086 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.226 10.266 4.630 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.200 10.225 3.210 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.777 12.570 3.798 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.432 12.156 2.226 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -6.006 13.325 3.758 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.591 11.852 3.148 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.011 11.941 4.742 1.00 1.00 H new ATOM 419 N CYS A 28 -6.915 9.788 -1.387 1.00 1.00 N ATOM 420 CA CYS A 28 -6.970 10.123 -2.837 1.00 1.00 C ATOM 421 C CYS A 28 -6.411 11.523 -3.088 1.00 1.00 C ATOM 422 O CYS A 28 -6.583 12.414 -2.278 1.00 1.00 O ATOM 423 CB CYS A 28 -8.405 10.059 -3.248 1.00 1.00 C ATOM 424 SG CYS A 28 -8.790 10.441 -4.974 1.00 1.00 S ATOM 0 H CYS A 28 -7.626 10.249 -0.819 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.367 9.422 -3.415 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.773 9.056 -3.034 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.968 10.746 -2.616 1.00 1.00 H new ATOM 429 N MET A 29 -5.757 11.667 -4.215 1.00 1.00 N ATOM 430 CA MET A 29 -5.156 12.986 -4.590 1.00 1.00 C ATOM 431 C MET A 29 -4.752 12.895 -6.056 1.00 1.00 C ATOM 432 O MET A 29 -4.442 11.809 -6.491 1.00 1.00 O ATOM 433 CB MET A 29 -3.918 13.258 -3.690 1.00 1.00 C ATOM 434 CG MET A 29 -2.893 12.105 -3.792 1.00 1.00 C ATOM 435 SD MET A 29 -1.475 12.159 -2.667 1.00 1.00 S ATOM 436 CE MET A 29 -2.259 11.375 -1.235 1.00 1.00 C ATOM 0 H MET A 29 -5.613 10.922 -4.896 1.00 1.00 H new ATOM 0 HA MET A 29 -5.862 13.805 -4.448 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.447 14.195 -3.987 1.00 1.00 H new ATOM 0 HB3 MET A 29 -4.236 13.376 -2.654 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.422 11.167 -3.625 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.513 12.079 -4.813 1.00 1.00 H new ATOM 0 HE1 MET A 29 -1.497 11.117 -0.499 1.00 1.00 H new ATOM 0 HE2 MET A 29 -2.976 12.065 -0.789 1.00 1.00 H new ATOM 0 HE3 MET A 29 -2.776 10.470 -1.554 1.00 1.00 H new ATOM 446 N ASN A 30 -4.755 14.004 -6.756 1.00 1.00 N ATOM 447 CA ASN A 30 -4.379 14.062 -8.216 1.00 1.00 C ATOM 448 C ASN A 30 -4.750 12.745 -8.918 1.00 1.00 C ATOM 449 O ASN A 30 -3.922 12.031 -9.449 1.00 1.00 O ATOM 450 CB ASN A 30 -2.856 14.324 -8.315 1.00 1.00 C ATOM 451 CG ASN A 30 -2.505 15.652 -7.628 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.669 15.815 -6.435 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.020 16.626 -8.348 1.00 1.00 N ATOM 0 H ASN A 30 -5.012 14.910 -6.364 1.00 1.00 H new ATOM 0 HA ASN A 30 -4.925 14.865 -8.711 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.307 13.507 -7.847 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.551 14.355 -9.361 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.782 17.515 -7.909 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.879 16.498 -9.350 1.00 1.00 H new ATOM 460 N LYS A 31 -6.038 12.514 -8.865 1.00 1.00 N ATOM 461 CA LYS A 31 -6.730 11.334 -9.431 1.00 1.00 C ATOM 462 C LYS A 31 -5.889 10.052 -9.431 1.00 1.00 C ATOM 463 O LYS A 31 -5.832 9.297 -10.382 1.00 1.00 O ATOM 464 CB LYS A 31 -7.214 11.671 -10.873 1.00 1.00 C ATOM 465 CG LYS A 31 -6.065 12.098 -11.777 1.00 1.00 C ATOM 466 CD LYS A 31 -5.858 13.637 -11.719 1.00 1.00 C ATOM 467 CE LYS A 31 -4.409 13.951 -12.101 1.00 1.00 C ATOM 468 NZ LYS A 31 -4.029 13.144 -13.288 1.00 1.00 N ATOM 0 H LYS A 31 -6.682 13.161 -8.409 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.577 11.121 -8.779 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.708 10.799 -11.302 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.956 12.468 -10.829 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.149 11.592 -11.472 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.271 11.793 -12.803 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.546 14.137 -12.401 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -6.074 14.010 -10.718 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -4.300 15.013 -12.319 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -3.744 13.727 -11.267 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -3.249 13.613 -13.791 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -3.724 12.198 -12.982 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -4.847 13.055 -13.924 1.00 1.00 H new ATOM 482 N LYS A 32 -5.255 9.891 -8.297 1.00 1.00 N ATOM 483 CA LYS A 32 -4.377 8.716 -8.030 1.00 1.00 C ATOM 484 C LYS A 32 -4.619 8.341 -6.569 1.00 1.00 C ATOM 485 O LYS A 32 -4.956 9.200 -5.772 1.00 1.00 O ATOM 486 CB LYS A 32 -2.852 9.038 -8.236 1.00 1.00 C ATOM 487 CG LYS A 32 -2.293 10.130 -7.301 1.00 1.00 C ATOM 488 CD LYS A 32 -0.756 10.151 -7.404 1.00 1.00 C ATOM 489 CE LYS A 32 -0.200 11.215 -6.443 1.00 1.00 C ATOM 490 NZ LYS A 32 1.288 11.222 -6.501 1.00 1.00 N ATOM 0 H LYS A 32 -5.314 10.550 -7.521 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.617 7.912 -8.725 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.278 8.123 -8.088 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.696 9.349 -9.269 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.701 11.103 -7.575 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.597 9.935 -6.273 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.349 9.171 -7.155 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.451 10.372 -8.427 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.588 12.198 -6.711 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -0.532 11.008 -5.426 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.635 12.197 -6.399 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 1.668 10.637 -5.730 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.602 10.837 -7.415 1.00 1.00 H new ATOM 504 N CYS A 33 -4.436 7.084 -6.247 1.00 1.00 N ATOM 505 CA CYS A 33 -4.653 6.641 -4.852 1.00 1.00 C ATOM 506 C CYS A 33 -3.323 6.367 -4.156 1.00 1.00 C ATOM 507 O CYS A 33 -2.344 5.981 -4.768 1.00 1.00 O ATOM 508 CB CYS A 33 -5.538 5.384 -4.900 1.00 1.00 C ATOM 509 SG CYS A 33 -5.860 4.467 -3.372 1.00 1.00 S ATOM 0 H CYS A 33 -4.146 6.352 -6.896 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.148 7.421 -4.273 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.502 5.678 -5.315 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.084 4.691 -5.608 1.00 1.00 H new ATOM 514 N ARG A 34 -3.362 6.594 -2.872 1.00 1.00 N ATOM 515 CA ARG A 34 -2.193 6.400 -1.980 1.00 1.00 C ATOM 516 C ARG A 34 -2.677 5.453 -0.884 1.00 1.00 C ATOM 517 O ARG A 34 -3.785 5.606 -0.412 1.00 1.00 O ATOM 518 CB ARG A 34 -1.813 7.796 -1.458 1.00 1.00 C ATOM 519 CG ARG A 34 -0.462 7.811 -0.718 1.00 1.00 C ATOM 520 CD ARG A 34 -0.595 7.325 0.728 1.00 1.00 C ATOM 521 NE ARG A 34 0.759 7.390 1.347 1.00 1.00 N ATOM 522 CZ ARG A 34 1.354 6.290 1.718 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.040 5.620 0.832 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.243 5.897 2.957 1.00 1.00 N ATOM 0 H ARG A 34 -4.198 6.921 -2.388 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.309 5.969 -2.450 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.771 8.493 -2.295 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.594 8.152 -0.786 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.249 7.179 -1.249 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -0.056 8.823 -0.725 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.299 7.948 1.279 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.981 6.306 0.756 1.00 1.00 H new ATOM 0 HE ARG A 34 1.219 8.291 1.480 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.102 5.959 -0.128 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.514 4.757 1.100 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.697 6.448 3.620 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.702 5.039 3.263 1.00 1.00 H new ATOM 538 N CYS A 35 -1.861 4.504 -0.507 1.00 1.00 N ATOM 539 CA CYS A 35 -2.256 3.545 0.553 1.00 1.00 C ATOM 540 C CYS A 35 -1.162 3.484 1.617 1.00 1.00 C ATOM 541 O CYS A 35 -0.021 3.798 1.340 1.00 1.00 O ATOM 542 CB CYS A 35 -2.455 2.216 -0.125 1.00 1.00 C ATOM 543 SG CYS A 35 -3.567 2.223 -1.553 1.00 1.00 S ATOM 0 H CYS A 35 -0.930 4.355 -0.895 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.174 3.843 1.059 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.482 1.844 -0.447 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.840 1.508 0.609 1.00 1.00 H new ATOM 548 N TYR A 36 -1.538 3.076 2.800 1.00 1.00 N ATOM 549 CA TYR A 36 -0.597 2.960 3.930 1.00 1.00 C ATOM 550 C TYR A 36 -0.384 1.469 4.222 1.00 1.00 C ATOM 551 O TYR A 36 -1.106 0.646 3.696 1.00 1.00 O ATOM 552 CB TYR A 36 -1.241 3.669 5.090 1.00 1.00 C ATOM 553 CG TYR A 36 -1.169 5.202 4.934 1.00 1.00 C ATOM 554 CD1 TYR A 36 -1.883 5.862 3.949 1.00 1.00 C ATOM 555 CD2 TYR A 36 -0.382 5.947 5.791 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.811 7.231 3.826 1.00 1.00 C ATOM 557 CE2 TYR A 36 -0.309 7.319 5.665 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.024 7.971 4.682 1.00 1.00 C ATOM 559 OH TYR A 36 -0.950 9.342 4.557 1.00 1.00 O ATOM 0 H TYR A 36 -2.496 2.811 3.027 1.00 1.00 H new ATOM 0 HA TYR A 36 0.377 3.403 3.725 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.283 3.360 5.172 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.747 3.374 6.016 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.503 5.297 3.269 1.00 1.00 H new ATOM 0 HD2 TYR A 36 0.182 5.451 6.567 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.376 7.730 3.052 1.00 1.00 H new ATOM 0 HE2 TYR A 36 0.313 7.887 6.341 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.350 9.701 5.244 1.00 1.00 H new ATOM 569 N SER A 37 0.601 1.203 5.046 1.00 1.00 N ATOM 570 CA SER A 37 0.993 -0.182 5.478 1.00 1.00 C ATOM 571 C SER A 37 -0.041 -1.291 5.162 1.00 1.00 C ATOM 572 O SER A 37 0.286 -2.116 4.326 1.00 1.00 O ATOM 573 CB SER A 37 1.277 -0.127 7.001 1.00 1.00 C ATOM 574 OG SER A 37 1.687 -1.440 7.363 1.00 1.00 O ATOM 575 OXT SER A 37 -1.100 -1.243 5.769 1.00 1.00 O ATOM 0 H SER A 37 1.182 1.932 5.460 1.00 1.00 H new ATOM 0 HA SER A 37 1.872 -0.466 4.899 1.00 1.00 H new ATOM 0 HB2 SER A 37 2.054 0.603 7.228 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.387 0.172 7.555 1.00 1.00 H new ATOM 0 HG SER A 37 1.884 -1.468 8.323 1.00 1.00 H new TER 581 SER A 37