USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -3:sc= 0.517 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 45:sc= -0.324 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.667 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.4 K(o=-1.4,f=-7.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.539 X(o=-0.54,f=-0.27) USER MOD Single : A 33 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 54:sc= 0.359 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.750 27.117 -28.273 1.00 0.00 N ATOM 2 CA GLY A 1 -11.509 25.695 -28.116 1.00 0.00 C ATOM 3 C GLY A 1 -10.258 25.405 -27.311 1.00 0.00 C ATOM 4 O GLY A 1 -9.149 25.730 -27.735 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.616 27.263 -28.830 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.863 27.555 -27.337 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.944 27.553 -28.765 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.367 25.236 -27.626 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.420 25.234 -29.100 1.00 0.00 H new ATOM 8 N SER A 2 -10.436 24.792 -26.145 1.00 0.00 N ATOM 9 CA SER A 2 -9.313 24.463 -25.275 1.00 0.00 C ATOM 10 C SER A 2 -9.732 23.463 -24.201 1.00 0.00 C ATOM 11 O SER A 2 -10.796 23.594 -23.597 1.00 0.00 O ATOM 12 CB SER A 2 -8.760 25.730 -24.619 1.00 0.00 C ATOM 13 OG SER A 2 -7.526 25.472 -23.971 1.00 0.00 O ATOM 0 H SER A 2 -11.347 24.513 -25.781 1.00 0.00 H new ATOM 0 HA SER A 2 -8.533 24.008 -25.886 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.623 26.504 -25.374 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.481 26.113 -23.897 1.00 0.00 H new ATOM 0 HG SER A 2 -7.193 26.298 -23.561 1.00 0.00 H new ATOM 19 N SER A 3 -8.887 22.464 -23.970 1.00 0.00 N ATOM 20 CA SER A 3 -9.170 21.439 -22.973 1.00 0.00 C ATOM 21 C SER A 3 -8.618 21.841 -21.608 1.00 0.00 C ATOM 22 O SER A 3 -7.429 22.125 -21.466 1.00 0.00 O ATOM 23 CB SER A 3 -8.570 20.099 -23.404 1.00 0.00 C ATOM 24 OG SER A 3 -7.176 20.059 -23.151 1.00 0.00 O ATOM 0 H SER A 3 -8.001 22.343 -24.460 1.00 0.00 H new ATOM 0 HA SER A 3 -10.252 21.335 -22.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.063 19.287 -22.869 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.755 19.939 -24.466 1.00 0.00 H new ATOM 0 HG SER A 3 -6.882 20.926 -22.801 1.00 0.00 H new ATOM 30 N GLY A 4 -9.491 21.862 -20.606 1.00 0.00 N ATOM 31 CA GLY A 4 -9.074 22.230 -19.266 1.00 0.00 C ATOM 32 C GLY A 4 -8.186 21.181 -18.626 1.00 0.00 C ATOM 33 O GLY A 4 -8.636 20.411 -17.777 1.00 0.00 O ATOM 0 H GLY A 4 -10.480 21.631 -20.698 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.540 23.180 -19.303 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.956 22.384 -18.644 1.00 0.00 H new ATOM 37 N SER A 5 -6.922 21.148 -19.035 1.00 0.00 N ATOM 38 CA SER A 5 -5.970 20.182 -18.500 1.00 0.00 C ATOM 39 C SER A 5 -5.354 20.689 -17.200 1.00 0.00 C ATOM 40 O SER A 5 -5.150 21.890 -17.024 1.00 0.00 O ATOM 41 CB SER A 5 -4.869 19.899 -19.523 1.00 0.00 C ATOM 42 OG SER A 5 -3.795 19.186 -18.933 1.00 0.00 O ATOM 0 H SER A 5 -6.533 21.779 -19.735 1.00 0.00 H new ATOM 0 HA SER A 5 -6.508 19.257 -18.290 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.279 19.324 -20.353 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.502 20.838 -19.936 1.00 0.00 H new ATOM 0 HG SER A 5 -3.105 19.016 -19.608 1.00 0.00 H new ATOM 48 N SER A 6 -5.060 19.764 -16.292 1.00 0.00 N ATOM 49 CA SER A 6 -4.471 20.116 -15.005 1.00 0.00 C ATOM 50 C SER A 6 -3.008 19.686 -14.942 1.00 0.00 C ATOM 51 O SER A 6 -2.141 20.454 -14.527 1.00 0.00 O ATOM 52 CB SER A 6 -5.256 19.464 -13.865 1.00 0.00 C ATOM 53 OG SER A 6 -5.240 18.052 -13.977 1.00 0.00 O ATOM 0 H SER A 6 -5.220 18.765 -16.424 1.00 0.00 H new ATOM 0 HA SER A 6 -4.519 21.199 -14.895 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.827 19.761 -12.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.286 19.821 -13.878 1.00 0.00 H new ATOM 0 HG SER A 6 -5.747 17.659 -13.236 1.00 0.00 H new ATOM 59 N GLY A 7 -2.742 18.451 -15.356 1.00 0.00 N ATOM 60 CA GLY A 7 -1.385 17.938 -15.339 1.00 0.00 C ATOM 61 C GLY A 7 -1.282 16.591 -14.652 1.00 0.00 C ATOM 62 O GLY A 7 -0.849 15.610 -15.256 1.00 0.00 O ATOM 0 H GLY A 7 -3.443 17.796 -15.703 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.021 17.849 -16.363 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.737 18.652 -14.831 1.00 0.00 H new ATOM 66 N MET A 8 -1.680 16.543 -13.385 1.00 0.00 N ATOM 67 CA MET A 8 -1.631 15.305 -12.616 1.00 0.00 C ATOM 68 C MET A 8 -2.824 14.413 -12.943 1.00 0.00 C ATOM 69 O MET A 8 -3.826 14.875 -13.488 1.00 0.00 O ATOM 70 CB MET A 8 -1.604 15.611 -11.117 1.00 0.00 C ATOM 71 CG MET A 8 -2.824 16.378 -10.632 1.00 0.00 C ATOM 72 SD MET A 8 -2.493 17.341 -9.144 1.00 0.00 S ATOM 73 CE MET A 8 -3.577 16.534 -7.970 1.00 0.00 C ATOM 0 H MET A 8 -2.040 17.346 -12.869 1.00 0.00 H new ATOM 0 HA MET A 8 -0.718 14.774 -12.888 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.530 14.674 -10.564 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.708 16.187 -10.888 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.167 17.045 -11.423 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.634 15.676 -10.433 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.485 17.018 -6.998 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.608 16.608 -8.316 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.299 15.484 -7.880 1.00 0.00 H new ATOM 83 N GLY A 9 -2.710 13.131 -12.607 1.00 0.00 N ATOM 84 CA GLY A 9 -3.786 12.195 -12.874 1.00 0.00 C ATOM 85 C GLY A 9 -5.084 12.597 -12.201 1.00 0.00 C ATOM 86 O GLY A 9 -5.290 13.769 -11.888 1.00 0.00 O ATOM 0 H GLY A 9 -1.891 12.724 -12.155 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.945 12.126 -13.950 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.494 11.203 -12.530 1.00 0.00 H new ATOM 90 N GLU A 10 -5.960 11.623 -11.980 1.00 0.00 N ATOM 91 CA GLU A 10 -7.246 11.883 -11.342 1.00 0.00 C ATOM 92 C GLU A 10 -7.244 11.396 -9.896 1.00 0.00 C ATOM 93 O GLU A 10 -8.275 10.979 -9.368 1.00 0.00 O ATOM 94 CB GLU A 10 -8.373 11.201 -12.120 1.00 0.00 C ATOM 95 CG GLU A 10 -9.758 11.713 -11.760 1.00 0.00 C ATOM 96 CD GLU A 10 -9.904 13.205 -11.984 1.00 0.00 C ATOM 97 OE1 GLU A 10 -10.062 13.616 -13.152 1.00 0.00 O ATOM 98 OE2 GLU A 10 -9.862 13.962 -10.991 1.00 0.00 O ATOM 0 H GLU A 10 -5.804 10.647 -12.233 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.413 12.960 -11.344 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.207 11.348 -13.187 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.332 10.127 -11.936 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.503 11.185 -12.356 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.966 11.484 -10.715 1.00 0.00 H new ATOM 105 N LYS A 11 -6.078 11.451 -9.261 1.00 0.00 N ATOM 106 CA LYS A 11 -5.940 11.017 -7.876 1.00 0.00 C ATOM 107 C LYS A 11 -6.858 9.836 -7.581 1.00 0.00 C ATOM 108 O LYS A 11 -7.522 9.795 -6.545 1.00 0.00 O ATOM 109 CB LYS A 11 -6.256 12.173 -6.924 1.00 0.00 C ATOM 110 CG LYS A 11 -5.866 11.897 -5.482 1.00 0.00 C ATOM 111 CD LYS A 11 -6.589 12.826 -4.521 1.00 0.00 C ATOM 112 CE LYS A 11 -6.104 12.637 -3.092 1.00 0.00 C ATOM 113 NZ LYS A 11 -6.623 13.699 -2.186 1.00 0.00 N ATOM 0 H LYS A 11 -5.215 11.792 -9.684 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.909 10.699 -7.722 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.737 13.068 -7.267 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.324 12.388 -6.968 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.099 10.862 -5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.789 12.018 -5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.432 13.861 -4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.662 12.639 -4.570 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.422 11.660 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.014 12.645 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.270 13.535 -1.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.299 14.629 -2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.663 13.675 -2.183 1.00 0.00 H new ATOM 127 N THR A 12 -6.892 8.875 -8.499 1.00 0.00 N ATOM 128 CA THR A 12 -7.728 7.692 -8.338 1.00 0.00 C ATOM 129 C THR A 12 -6.995 6.434 -8.787 1.00 0.00 C ATOM 130 O THR A 12 -6.634 6.299 -9.956 1.00 0.00 O ATOM 131 CB THR A 12 -9.041 7.820 -9.134 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.774 8.353 -10.436 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.031 8.717 -8.406 1.00 0.00 C ATOM 0 H THR A 12 -6.350 8.893 -9.363 1.00 0.00 H new ATOM 0 HA THR A 12 -7.961 7.612 -7.276 1.00 0.00 H new ATOM 0 HB THR A 12 -9.479 6.827 -9.231 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.991 7.905 -10.819 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.950 8.792 -8.987 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.255 8.293 -7.427 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.599 9.710 -8.281 1.00 0.00 H new ATOM 141 N TRP A 13 -6.778 5.516 -7.852 1.00 0.00 N ATOM 142 CA TRP A 13 -6.087 4.267 -8.153 1.00 0.00 C ATOM 143 C TRP A 13 -6.932 3.065 -7.745 1.00 0.00 C ATOM 144 O TRP A 13 -6.763 2.516 -6.656 1.00 0.00 O ATOM 145 CB TRP A 13 -4.736 4.223 -7.438 1.00 0.00 C ATOM 146 CG TRP A 13 -3.993 5.524 -7.490 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.611 6.292 -6.427 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.546 6.209 -8.664 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.953 7.413 -6.871 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.899 7.386 -8.239 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.627 5.942 -10.034 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.339 8.292 -9.135 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.071 6.843 -10.922 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.433 8.006 -10.470 1.00 0.00 C ATOM 0 H TRP A 13 -7.070 5.613 -6.880 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.922 4.222 -9.230 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.893 3.944 -6.396 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.121 3.443 -7.887 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.799 6.053 -5.391 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.567 8.147 -6.277 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.115 5.048 -10.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.848 9.189 -8.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.129 6.648 -11.983 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.007 8.690 -11.189 1.00 0.00 H new ATOM 165 N LYS A 14 -7.843 2.662 -8.624 1.00 0.00 N ATOM 166 CA LYS A 14 -8.714 1.524 -8.356 1.00 0.00 C ATOM 167 C LYS A 14 -8.058 0.220 -8.800 1.00 0.00 C ATOM 168 O LYS A 14 -7.132 0.224 -9.612 1.00 0.00 O ATOM 169 CB LYS A 14 -10.055 1.702 -9.071 1.00 0.00 C ATOM 170 CG LYS A 14 -10.771 2.992 -8.709 1.00 0.00 C ATOM 171 CD LYS A 14 -12.133 3.080 -9.376 1.00 0.00 C ATOM 172 CE LYS A 14 -12.009 3.411 -10.855 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.328 3.363 -11.546 1.00 0.00 N ATOM 0 H LYS A 14 -7.997 3.107 -9.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.886 1.476 -7.281 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.889 1.678 -10.148 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.701 0.858 -8.830 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.890 3.052 -7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.162 3.844 -9.010 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.659 2.133 -9.257 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.733 3.843 -8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.575 4.404 -10.970 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.325 2.707 -11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.201 3.594 -12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.731 2.408 -11.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.973 4.053 -11.111 1.00 0.00 H new ATOM 187 N CYS A 15 -8.545 -0.894 -8.265 1.00 0.00 N ATOM 188 CA CYS A 15 -8.008 -2.206 -8.607 1.00 0.00 C ATOM 189 C CYS A 15 -8.941 -2.944 -9.562 1.00 0.00 C ATOM 190 O CYS A 15 -10.134 -3.087 -9.293 1.00 0.00 O ATOM 191 CB CYS A 15 -7.793 -3.038 -7.341 1.00 0.00 C ATOM 192 SG CYS A 15 -6.923 -4.613 -7.625 1.00 0.00 S ATOM 0 H CYS A 15 -9.311 -0.915 -7.592 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.049 -2.060 -9.105 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.226 -2.446 -6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.762 -3.247 -6.888 1.00 0.00 H new ATOM 197 N ARG A 16 -8.389 -3.411 -10.677 1.00 0.00 N ATOM 198 CA ARG A 16 -9.172 -4.134 -11.672 1.00 0.00 C ATOM 199 C ARG A 16 -9.285 -5.611 -11.307 1.00 0.00 C ATOM 200 O ARG A 16 -9.355 -6.472 -12.183 1.00 0.00 O ATOM 201 CB ARG A 16 -8.538 -3.986 -13.056 1.00 0.00 C ATOM 202 CG ARG A 16 -9.520 -4.181 -14.200 1.00 0.00 C ATOM 203 CD ARG A 16 -10.232 -2.883 -14.550 1.00 0.00 C ATOM 204 NE ARG A 16 -11.390 -3.109 -15.410 1.00 0.00 N ATOM 205 CZ ARG A 16 -12.281 -2.169 -15.705 1.00 0.00 C ATOM 206 NH1 ARG A 16 -12.146 -0.945 -15.212 1.00 0.00 N ATOM 207 NH2 ARG A 16 -13.309 -2.451 -16.496 1.00 0.00 N ATOM 0 H ARG A 16 -7.403 -3.302 -10.914 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.174 -3.705 -11.691 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.091 -2.995 -13.137 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.729 -4.710 -13.155 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.990 -4.554 -15.076 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.255 -4.938 -13.925 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.552 -2.387 -13.634 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.535 -2.211 -15.050 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.522 -4.040 -15.806 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.357 -0.724 -14.605 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.831 -0.225 -15.440 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.416 -3.391 -16.878 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.992 -1.728 -16.722 1.00 0.00 H new ATOM 221 N GLU A 17 -9.300 -5.895 -10.009 1.00 0.00 N ATOM 222 CA GLU A 17 -9.403 -7.269 -9.529 1.00 0.00 C ATOM 223 C GLU A 17 -10.461 -7.386 -8.436 1.00 0.00 C ATOM 224 O GLU A 17 -11.247 -8.334 -8.415 1.00 0.00 O ATOM 225 CB GLU A 17 -8.050 -7.749 -8.998 1.00 0.00 C ATOM 226 CG GLU A 17 -6.972 -7.830 -10.065 1.00 0.00 C ATOM 227 CD GLU A 17 -7.096 -9.071 -10.928 1.00 0.00 C ATOM 228 OE1 GLU A 17 -7.798 -9.010 -11.958 1.00 0.00 O ATOM 229 OE2 GLU A 17 -6.489 -10.103 -10.572 1.00 0.00 O ATOM 0 H GLU A 17 -9.242 -5.193 -9.271 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.701 -7.899 -10.367 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.719 -7.074 -8.209 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.175 -8.732 -8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.026 -6.945 -10.699 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.992 -7.821 -9.587 1.00 0.00 H new ATOM 236 N CYS A 18 -10.475 -6.415 -7.528 1.00 0.00 N ATOM 237 CA CYS A 18 -11.435 -6.408 -6.431 1.00 0.00 C ATOM 238 C CYS A 18 -12.216 -5.098 -6.400 1.00 0.00 C ATOM 239 O CYS A 18 -13.208 -4.971 -5.682 1.00 0.00 O ATOM 240 CB CYS A 18 -10.717 -6.618 -5.096 1.00 0.00 C ATOM 241 SG CYS A 18 -9.373 -5.429 -4.780 1.00 0.00 S ATOM 0 H CYS A 18 -9.832 -5.623 -7.531 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.138 -7.226 -6.591 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.446 -6.549 -4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.308 -7.628 -5.071 1.00 0.00 H new ATOM 246 N ASP A 19 -11.762 -4.126 -7.184 1.00 0.00 N ATOM 247 CA ASP A 19 -12.418 -2.825 -7.248 1.00 0.00 C ATOM 248 C ASP A 19 -12.183 -2.034 -5.965 1.00 0.00 C ATOM 249 O ASP A 19 -13.129 -1.583 -5.320 1.00 0.00 O ATOM 250 CB ASP A 19 -13.919 -2.999 -7.487 1.00 0.00 C ATOM 251 CG ASP A 19 -14.590 -1.708 -7.913 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.879 -0.799 -8.389 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.827 -1.607 -7.769 1.00 0.00 O ATOM 0 H ASP A 19 -10.942 -4.215 -7.784 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.987 -2.268 -8.080 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.076 -3.757 -8.254 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.389 -3.366 -6.575 1.00 0.00 H new ATOM 258 N MET A 20 -10.915 -1.870 -5.601 1.00 0.00 N ATOM 259 CA MET A 20 -10.555 -1.133 -4.395 1.00 0.00 C ATOM 260 C MET A 20 -9.843 0.169 -4.746 1.00 0.00 C ATOM 261 O MET A 20 -8.836 0.165 -5.456 1.00 0.00 O ATOM 262 CB MET A 20 -9.663 -1.990 -3.495 1.00 0.00 C ATOM 263 CG MET A 20 -10.441 -2.916 -2.574 1.00 0.00 C ATOM 264 SD MET A 20 -9.366 -3.957 -1.568 1.00 0.00 S ATOM 265 CE MET A 20 -8.883 -2.805 -0.284 1.00 0.00 C ATOM 0 H MET A 20 -10.120 -2.237 -6.124 1.00 0.00 H new ATOM 0 HA MET A 20 -11.473 -0.891 -3.859 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.997 -2.586 -4.119 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.034 -1.336 -2.892 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.079 -2.321 -1.921 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.098 -3.548 -3.171 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.214 -3.303 0.419 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.370 -1.954 -0.733 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.770 -2.456 0.244 1.00 0.00 H new ATOM 275 N CYS A 21 -10.370 1.281 -4.246 1.00 0.00 N ATOM 276 CA CYS A 21 -9.784 2.590 -4.508 1.00 0.00 C ATOM 277 C CYS A 21 -8.636 2.875 -3.546 1.00 0.00 C ATOM 278 O CYS A 21 -8.691 2.510 -2.371 1.00 0.00 O ATOM 279 CB CYS A 21 -10.849 3.682 -4.387 1.00 0.00 C ATOM 280 SG CYS A 21 -12.341 3.369 -5.360 1.00 0.00 S ATOM 0 H CYS A 21 -11.202 1.302 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.390 2.587 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.128 3.788 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.417 4.632 -4.700 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.182 4.346 -5.191 1.00 0.00 H new ATOM 286 N PHE A 22 -7.595 3.527 -4.052 1.00 0.00 N ATOM 287 CA PHE A 22 -6.431 3.858 -3.238 1.00 0.00 C ATOM 288 C PHE A 22 -5.987 5.297 -3.483 1.00 0.00 C ATOM 289 O PHE A 22 -5.907 5.747 -4.626 1.00 0.00 O ATOM 290 CB PHE A 22 -5.279 2.899 -3.543 1.00 0.00 C ATOM 291 CG PHE A 22 -5.579 1.470 -3.188 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.275 0.656 -4.066 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.164 0.942 -1.976 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.552 -0.659 -3.743 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.438 -0.372 -1.647 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.134 -1.173 -2.531 1.00 0.00 C ATOM 0 H PHE A 22 -7.533 3.837 -5.022 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.712 3.756 -2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.038 2.959 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.393 3.223 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.605 1.053 -5.014 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.620 1.564 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.094 -1.284 -4.437 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.108 -0.772 -0.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.351 -2.200 -2.275 1.00 0.00 H new ATOM 306 N SER A 23 -5.701 6.015 -2.401 1.00 0.00 N ATOM 307 CA SER A 23 -5.270 7.404 -2.497 1.00 0.00 C ATOM 308 C SER A 23 -3.850 7.496 -3.047 1.00 0.00 C ATOM 309 O SER A 23 -3.530 8.398 -3.821 1.00 0.00 O ATOM 310 CB SER A 23 -5.342 8.079 -1.126 1.00 0.00 C ATOM 311 OG SER A 23 -6.659 8.035 -0.604 1.00 0.00 O ATOM 0 H SER A 23 -5.760 5.657 -1.448 1.00 0.00 H new ATOM 0 HA SER A 23 -5.941 7.919 -3.184 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.658 7.584 -0.437 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.015 9.115 -1.210 1.00 0.00 H new ATOM 0 HG SER A 23 -6.678 8.471 0.273 1.00 0.00 H new ATOM 317 N GLN A 24 -3.003 6.555 -2.641 1.00 0.00 N ATOM 318 CA GLN A 24 -1.617 6.530 -3.092 1.00 0.00 C ATOM 319 C GLN A 24 -1.430 5.518 -4.218 1.00 0.00 C ATOM 320 O GLN A 24 -2.121 4.502 -4.274 1.00 0.00 O ATOM 321 CB GLN A 24 -0.685 6.191 -1.927 1.00 0.00 C ATOM 322 CG GLN A 24 -0.249 7.407 -1.125 1.00 0.00 C ATOM 323 CD GLN A 24 -1.285 7.836 -0.106 1.00 0.00 C ATOM 324 OE1 GLN A 24 -2.420 7.359 -0.118 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.900 8.742 0.785 1.00 0.00 N ATOM 0 H GLN A 24 -3.252 5.801 -2.001 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.367 7.521 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.188 5.489 -1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.199 5.685 -2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.687 7.183 -0.614 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.050 8.235 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.051 9.111 0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.555 9.069 1.496 1.00 0.00 H new ATOM 334 N ALA A 25 -0.491 5.805 -5.114 1.00 0.00 N ATOM 335 CA ALA A 25 -0.212 4.920 -6.238 1.00 0.00 C ATOM 336 C ALA A 25 0.597 3.706 -5.793 1.00 0.00 C ATOM 337 O ALA A 25 0.210 2.564 -6.044 1.00 0.00 O ATOM 338 CB ALA A 25 0.526 5.675 -7.334 1.00 0.00 C ATOM 0 H ALA A 25 0.089 6.643 -5.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.164 4.565 -6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.728 5.002 -8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.088 6.506 -7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.468 6.058 -6.941 1.00 0.00 H new ATOM 344 N SER A 26 1.722 3.960 -5.132 1.00 0.00 N ATOM 345 CA SER A 26 2.588 2.887 -4.656 1.00 0.00 C ATOM 346 C SER A 26 1.791 1.860 -3.857 1.00 0.00 C ATOM 347 O SER A 26 1.947 0.654 -4.046 1.00 0.00 O ATOM 348 CB SER A 26 3.715 3.458 -3.794 1.00 0.00 C ATOM 349 OG SER A 26 4.417 4.479 -4.482 1.00 0.00 O ATOM 0 H SER A 26 2.055 4.899 -4.914 1.00 0.00 H new ATOM 0 HA SER A 26 3.021 2.390 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.302 3.857 -2.868 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.405 2.661 -3.518 1.00 0.00 H new ATOM 0 HG SER A 26 5.131 4.828 -3.909 1.00 0.00 H new ATOM 355 N SER A 27 0.937 2.349 -2.964 1.00 0.00 N ATOM 356 CA SER A 27 0.117 1.474 -2.132 1.00 0.00 C ATOM 357 C SER A 27 -0.681 0.499 -2.992 1.00 0.00 C ATOM 358 O SER A 27 -0.790 -0.685 -2.669 1.00 0.00 O ATOM 359 CB SER A 27 -0.832 2.303 -1.265 1.00 0.00 C ATOM 360 OG SER A 27 -0.116 3.222 -0.459 1.00 0.00 O ATOM 0 H SER A 27 0.794 3.345 -2.797 1.00 0.00 H new ATOM 0 HA SER A 27 0.781 0.901 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.533 2.843 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.422 1.641 -0.631 1.00 0.00 H new ATOM 0 HG SER A 27 -0.746 3.741 0.084 1.00 0.00 H new ATOM 366 N LEU A 28 -1.237 1.004 -4.087 1.00 0.00 N ATOM 367 CA LEU A 28 -2.026 0.178 -4.995 1.00 0.00 C ATOM 368 C LEU A 28 -1.148 -0.855 -5.694 1.00 0.00 C ATOM 369 O LEU A 28 -1.399 -2.057 -5.608 1.00 0.00 O ATOM 370 CB LEU A 28 -2.727 1.055 -6.034 1.00 0.00 C ATOM 371 CG LEU A 28 -3.328 0.322 -7.234 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.762 -0.091 -6.944 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.264 1.196 -8.479 1.00 0.00 C ATOM 0 H LEU A 28 -1.156 1.981 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.777 -0.349 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.523 1.609 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.011 1.789 -6.403 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.742 -0.579 -7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.173 -0.611 -7.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.782 -0.754 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.361 0.796 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.696 0.659 -9.323 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.825 2.115 -8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.225 1.441 -8.698 1.00 0.00 H new ATOM 385 N ARG A 29 -0.116 -0.378 -6.383 1.00 0.00 N ATOM 386 CA ARG A 29 0.800 -1.261 -7.095 1.00 0.00 C ATOM 387 C ARG A 29 1.106 -2.507 -6.270 1.00 0.00 C ATOM 388 O ARG A 29 0.993 -3.632 -6.760 1.00 0.00 O ATOM 389 CB ARG A 29 2.099 -0.523 -7.426 1.00 0.00 C ATOM 390 CG ARG A 29 2.071 0.187 -8.770 1.00 0.00 C ATOM 391 CD ARG A 29 3.456 0.252 -9.394 1.00 0.00 C ATOM 392 NE ARG A 29 3.730 -0.906 -10.241 1.00 0.00 N ATOM 393 CZ ARG A 29 3.175 -1.092 -11.434 1.00 0.00 C ATOM 394 NH1 ARG A 29 2.321 -0.200 -11.917 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.474 -2.171 -12.145 1.00 0.00 N ATOM 0 H ARG A 29 0.106 0.614 -6.463 1.00 0.00 H new ATOM 0 HA ARG A 29 0.319 -1.570 -8.023 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.301 0.208 -6.643 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.924 -1.236 -7.418 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.391 -0.334 -9.444 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.681 1.197 -8.641 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.544 1.163 -9.986 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.206 0.310 -8.606 1.00 0.00 H new ATOM 0 HE ARG A 29 4.383 -1.610 -9.898 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.089 0.631 -11.373 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.896 -0.345 -12.833 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.131 -2.859 -11.776 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.047 -2.313 -13.061 1.00 0.00 H new ATOM 409 N LEU A 30 1.494 -2.300 -5.017 1.00 0.00 N ATOM 410 CA LEU A 30 1.818 -3.406 -4.123 1.00 0.00 C ATOM 411 C LEU A 30 0.562 -4.184 -3.742 1.00 0.00 C ATOM 412 O LEU A 30 0.567 -5.415 -3.709 1.00 0.00 O ATOM 413 CB LEU A 30 2.510 -2.885 -2.863 1.00 0.00 C ATOM 414 CG LEU A 30 4.016 -2.646 -2.975 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.747 -3.956 -3.224 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.317 -1.646 -4.081 1.00 0.00 C ATOM 0 H LEU A 30 1.592 -1.376 -4.597 1.00 0.00 H new ATOM 0 HA LEU A 30 2.495 -4.079 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.034 -1.948 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.334 -3.596 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 30 4.370 -2.230 -2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.818 -3.766 -3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.558 -4.641 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.390 -4.401 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.394 -1.488 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.949 -2.033 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.824 -0.699 -3.859 1.00 0.00 H new ATOM 428 N HIS A 31 -0.514 -3.457 -3.458 1.00 0.00 N ATOM 429 CA HIS A 31 -1.779 -4.079 -3.082 1.00 0.00 C ATOM 430 C HIS A 31 -2.195 -5.127 -4.109 1.00 0.00 C ATOM 431 O HIS A 31 -2.979 -6.027 -3.808 1.00 0.00 O ATOM 432 CB HIS A 31 -2.872 -3.018 -2.947 1.00 0.00 C ATOM 433 CG HIS A 31 -4.251 -3.543 -3.208 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.002 -4.193 -2.252 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.014 -3.508 -4.325 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.167 -4.537 -2.771 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.200 -4.133 -4.028 1.00 0.00 N ATOM 0 H HIS A 31 -0.535 -2.437 -3.481 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.642 -4.573 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.836 -2.597 -1.942 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.664 -2.204 -3.641 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.705 -4.379 -1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.741 -3.070 -5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.958 -5.060 -2.255 1.00 0.00 H new ATOM 445 N GLN A 32 -1.666 -5.004 -5.322 1.00 0.00 N ATOM 446 CA GLN A 32 -1.984 -5.941 -6.393 1.00 0.00 C ATOM 447 C GLN A 32 -1.094 -7.177 -6.317 1.00 0.00 C ATOM 448 O GLN A 32 -0.837 -7.832 -7.326 1.00 0.00 O ATOM 449 CB GLN A 32 -1.822 -5.265 -7.756 1.00 0.00 C ATOM 450 CG GLN A 32 -2.928 -4.273 -8.078 1.00 0.00 C ATOM 451 CD GLN A 32 -2.818 -3.712 -9.482 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.595 -4.450 -10.442 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.974 -2.400 -9.610 1.00 0.00 N ATOM 0 H GLN A 32 -1.015 -4.265 -5.588 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.021 -6.254 -6.271 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.862 -4.749 -7.784 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.795 -6.031 -8.531 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.895 -4.762 -7.961 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.896 -3.454 -7.360 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.157 -1.826 -8.787 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.910 -1.966 -10.531 1.00 0.00 H new ATOM 462 N ASN A 33 -0.627 -7.491 -5.113 1.00 0.00 N ATOM 463 CA ASN A 33 0.235 -8.649 -4.905 1.00 0.00 C ATOM 464 C ASN A 33 -0.573 -9.848 -4.419 1.00 0.00 C ATOM 465 O ASN A 33 -0.269 -10.993 -4.754 1.00 0.00 O ATOM 466 CB ASN A 33 1.335 -8.317 -3.895 1.00 0.00 C ATOM 467 CG ASN A 33 2.578 -7.757 -4.557 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.834 -8.007 -5.735 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.359 -6.994 -3.801 1.00 0.00 N ATOM 0 H ASN A 33 -0.831 -6.960 -4.266 1.00 0.00 H new ATOM 0 HA ASN A 33 0.694 -8.906 -5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.955 -7.595 -3.172 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.597 -9.217 -3.339 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.209 -6.589 -4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.108 -6.813 -2.829 1.00 0.00 H new ATOM 476 N VAL A 34 -1.606 -9.577 -3.626 1.00 0.00 N ATOM 477 CA VAL A 34 -2.459 -10.633 -3.095 1.00 0.00 C ATOM 478 C VAL A 34 -3.185 -11.369 -4.215 1.00 0.00 C ATOM 479 O VAL A 34 -3.359 -12.587 -4.161 1.00 0.00 O ATOM 480 CB VAL A 34 -3.499 -10.070 -2.107 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.809 -9.390 -0.935 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.439 -9.106 -2.816 1.00 0.00 C ATOM 0 H VAL A 34 -1.872 -8.635 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.808 -11.331 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.091 -10.898 -1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.559 -8.999 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.181 -10.112 -0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.191 -8.571 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.167 -8.718 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.865 -8.280 -3.235 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.960 -9.629 -3.618 1.00 0.00 H new ATOM 492 N HIS A 35 -3.606 -10.623 -5.231 1.00 0.00 N ATOM 493 CA HIS A 35 -4.313 -11.205 -6.367 1.00 0.00 C ATOM 494 C HIS A 35 -3.358 -12.007 -7.247 1.00 0.00 C ATOM 495 O HIS A 35 -3.513 -13.218 -7.405 1.00 0.00 O ATOM 496 CB HIS A 35 -4.987 -10.109 -7.192 1.00 0.00 C ATOM 497 CG HIS A 35 -5.697 -9.085 -6.361 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.750 -9.392 -5.526 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.498 -7.751 -6.238 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.170 -8.292 -4.927 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.426 -7.282 -5.341 1.00 0.00 N ATOM 0 H HIS A 35 -3.470 -9.614 -5.291 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.077 -11.879 -5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.234 -9.611 -7.803 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.701 -10.568 -7.876 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.144 -10.323 -5.392 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.749 -7.165 -6.750 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.983 -8.229 -4.219 1.00 0.00 H new ATOM 509 N VAL A 36 -2.372 -11.323 -7.819 1.00 0.00 N ATOM 510 CA VAL A 36 -1.393 -11.971 -8.683 1.00 0.00 C ATOM 511 C VAL A 36 -0.628 -13.053 -7.931 1.00 0.00 C ATOM 512 O VAL A 36 -0.117 -13.998 -8.531 1.00 0.00 O ATOM 513 CB VAL A 36 -0.390 -10.952 -9.257 1.00 0.00 C ATOM 514 CG1 VAL A 36 0.425 -10.318 -8.140 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.518 -11.618 -10.279 1.00 0.00 C ATOM 0 H VAL A 36 -2.230 -10.320 -7.699 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.947 -12.426 -9.504 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.948 -10.162 -9.760 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.128 -9.601 -8.564 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.243 -9.805 -7.448 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.975 -11.093 -7.606 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.220 -10.884 -10.675 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.070 -12.428 -9.802 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.084 -12.020 -11.094 1.00 0.00 H new ATOM 525 N GLY A 37 -0.552 -12.909 -6.611 1.00 0.00 N ATOM 526 CA GLY A 37 0.153 -13.882 -5.797 1.00 0.00 C ATOM 527 C GLY A 37 -0.150 -15.309 -6.208 1.00 0.00 C ATOM 528 O GLY A 37 0.693 -15.983 -6.799 1.00 0.00 O ATOM 0 H GLY A 37 -0.966 -12.135 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.226 -13.705 -5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.120 -13.742 -4.751 1.00 0.00 H new ATOM 532 N GLU A 38 -1.356 -15.771 -5.892 1.00 0.00 N ATOM 533 CA GLU A 38 -1.766 -17.129 -6.230 1.00 0.00 C ATOM 534 C GLU A 38 -1.204 -17.545 -7.586 1.00 0.00 C ATOM 535 O GLU A 38 -1.411 -16.866 -8.592 1.00 0.00 O ATOM 536 CB GLU A 38 -3.292 -17.236 -6.243 1.00 0.00 C ATOM 537 CG GLU A 38 -3.971 -16.156 -7.069 1.00 0.00 C ATOM 538 CD GLU A 38 -5.324 -16.590 -7.598 1.00 0.00 C ATOM 539 OE1 GLU A 38 -6.200 -16.933 -6.776 1.00 0.00 O ATOM 540 OE2 GLU A 38 -5.507 -16.588 -8.833 1.00 0.00 O ATOM 0 H GLU A 38 -2.065 -15.225 -5.403 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.368 -17.801 -5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.576 -18.213 -6.634 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.660 -17.183 -5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.094 -15.261 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.327 -15.886 -7.906 1.00 0.00 H new ATOM 547 N LYS A 39 -0.490 -18.666 -7.606 1.00 0.00 N ATOM 548 CA LYS A 39 0.103 -19.175 -8.837 1.00 0.00 C ATOM 549 C LYS A 39 -0.978 -19.617 -9.818 1.00 0.00 C ATOM 550 O LYS A 39 -1.712 -20.577 -9.580 1.00 0.00 O ATOM 551 CB LYS A 39 1.039 -20.346 -8.530 1.00 0.00 C ATOM 552 CG LYS A 39 2.198 -20.469 -9.504 1.00 0.00 C ATOM 553 CD LYS A 39 1.844 -21.360 -10.682 1.00 0.00 C ATOM 554 CE LYS A 39 2.194 -22.815 -10.407 1.00 0.00 C ATOM 555 NZ LYS A 39 1.786 -23.706 -11.528 1.00 0.00 N ATOM 0 H LYS A 39 -0.308 -19.240 -6.782 1.00 0.00 H new ATOM 0 HA LYS A 39 0.678 -18.370 -9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.434 -20.230 -7.521 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.465 -21.272 -8.543 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.477 -19.479 -9.866 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.067 -20.876 -8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.779 -21.275 -10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.376 -21.019 -11.570 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.268 -22.905 -10.244 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.704 -23.139 -9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.042 -24.688 -11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.758 -23.640 -11.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.273 -23.413 -12.399 1.00 0.00 H new ATOM 569 N PRO A 40 -1.079 -18.904 -10.949 1.00 0.00 N ATOM 570 CA PRO A 40 -2.066 -19.206 -11.990 1.00 0.00 C ATOM 571 C PRO A 40 -1.756 -20.507 -12.723 1.00 0.00 C ATOM 572 O PRO A 40 -0.851 -21.247 -12.337 1.00 0.00 O ATOM 573 CB PRO A 40 -1.951 -18.015 -12.945 1.00 0.00 C ATOM 574 CG PRO A 40 -0.567 -17.502 -12.746 1.00 0.00 C ATOM 575 CD PRO A 40 -0.238 -17.747 -11.300 1.00 0.00 C ATOM 0 HA PRO A 40 -3.065 -19.343 -11.576 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.116 -18.319 -13.979 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.693 -17.251 -12.716 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.138 -18.017 -13.399 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.506 -16.440 -12.985 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.821 -17.963 -11.160 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.471 -16.879 -10.683 1.00 0.00 H new ATOM 583 N SER A 41 -2.512 -20.779 -13.782 1.00 0.00 N ATOM 584 CA SER A 41 -2.319 -21.993 -14.567 1.00 0.00 C ATOM 585 C SER A 41 -1.706 -21.670 -15.926 1.00 0.00 C ATOM 586 O SER A 41 -2.110 -22.221 -16.949 1.00 0.00 O ATOM 587 CB SER A 41 -3.652 -22.720 -14.756 1.00 0.00 C ATOM 588 OG SER A 41 -3.456 -24.117 -14.892 1.00 0.00 O ATOM 0 H SER A 41 -3.263 -20.176 -14.116 1.00 0.00 H new ATOM 0 HA SER A 41 -1.632 -22.642 -14.024 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.302 -22.522 -13.904 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.159 -22.333 -15.640 1.00 0.00 H new ATOM 0 HG SER A 41 -4.323 -24.559 -15.010 1.00 0.00 H new ATOM 594 N GLY A 42 -0.727 -20.770 -15.927 1.00 0.00 N ATOM 595 CA GLY A 42 -0.073 -20.388 -17.165 1.00 0.00 C ATOM 596 C GLY A 42 1.432 -20.562 -17.104 1.00 0.00 C ATOM 597 O GLY A 42 1.949 -21.679 -17.096 1.00 0.00 O ATOM 0 H GLY A 42 -0.376 -20.299 -15.093 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.472 -20.988 -17.983 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.306 -19.347 -17.389 1.00 0.00 H new ATOM 601 N PRO A 43 2.160 -19.437 -17.061 1.00 0.00 N ATOM 602 CA PRO A 43 3.625 -19.444 -17.001 1.00 0.00 C ATOM 603 C PRO A 43 4.148 -19.950 -15.660 1.00 0.00 C ATOM 604 O PRO A 43 3.704 -19.505 -14.602 1.00 0.00 O ATOM 605 CB PRO A 43 3.995 -17.972 -17.197 1.00 0.00 C ATOM 606 CG PRO A 43 2.800 -17.215 -16.730 1.00 0.00 C ATOM 607 CD PRO A 43 1.610 -18.071 -17.067 1.00 0.00 C ATOM 0 HA PRO A 43 4.060 -20.110 -17.746 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.882 -17.707 -16.621 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.217 -17.755 -18.242 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.853 -17.025 -15.658 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.735 -16.245 -17.223 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.812 -17.956 -16.334 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.190 -17.811 -18.039 1.00 0.00 H new ATOM 615 N SER A 44 5.093 -20.883 -15.713 1.00 0.00 N ATOM 616 CA SER A 44 5.674 -21.452 -14.503 1.00 0.00 C ATOM 617 C SER A 44 7.015 -22.115 -14.804 1.00 0.00 C ATOM 618 O SER A 44 7.136 -22.896 -15.747 1.00 0.00 O ATOM 619 CB SER A 44 4.716 -22.471 -13.883 1.00 0.00 C ATOM 620 OG SER A 44 4.789 -23.715 -14.557 1.00 0.00 O ATOM 0 H SER A 44 5.473 -21.261 -16.581 1.00 0.00 H new ATOM 0 HA SER A 44 5.840 -20.642 -13.793 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.959 -22.610 -12.830 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.696 -22.089 -13.927 1.00 0.00 H new ATOM 0 HG SER A 44 4.169 -24.349 -14.141 1.00 0.00 H new ATOM 626 N SER A 45 8.020 -21.797 -13.994 1.00 0.00 N ATOM 627 CA SER A 45 9.354 -22.358 -14.175 1.00 0.00 C ATOM 628 C SER A 45 9.517 -23.641 -13.366 1.00 0.00 C ATOM 629 O SER A 45 10.019 -23.621 -12.243 1.00 0.00 O ATOM 630 CB SER A 45 10.418 -21.341 -13.759 1.00 0.00 C ATOM 631 OG SER A 45 10.165 -20.840 -12.458 1.00 0.00 O ATOM 0 H SER A 45 7.936 -21.154 -13.206 1.00 0.00 H new ATOM 0 HA SER A 45 9.482 -22.596 -15.231 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.402 -21.808 -13.787 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.436 -20.517 -14.472 1.00 0.00 H new ATOM 0 HG SER A 45 10.071 -21.588 -11.832 1.00 0.00 H new ATOM 637 N GLY A 46 9.090 -24.758 -13.947 1.00 0.00 N ATOM 638 CA GLY A 46 9.197 -26.036 -13.268 1.00 0.00 C ATOM 639 C GLY A 46 7.948 -26.380 -12.480 1.00 0.00 C ATOM 640 O GLY A 46 8.014 -27.233 -11.596 1.00 0.00 O ATOM 0 H GLY A 46 8.672 -24.801 -14.876 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.387 -26.819 -14.002 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.054 -26.016 -12.594 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.104 -5.346 -5.404 1.00 0.00 ZN