USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=13 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 Set 1.1: A 24 GLN : amide:sc= 0.451 K(o=0.5,f=-1.9) USER MOD Set 1.2: A 27 SER OG : rot 148:sc= 0.0452 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 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 -78:sc= 0.147 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 141:sc= -0.47 (180deg=-0.791) USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0331 USER MOD Single : A 23 SER OG : rot -60:sc=0.000958 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.24 K(o=-1.2,f=-4!) USER MOD Single : A 33 ASN : amide:sc= -6.83! C(o=-6.8!,f=-14!) 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 -55:sc= 0.215 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.327 7.132 -25.285 1.00 0.00 N ATOM 2 CA GLY A 1 -18.803 8.482 -25.186 1.00 0.00 C ATOM 3 C GLY A 1 -19.100 9.122 -23.845 1.00 0.00 C ATOM 4 O GLY A 1 -19.978 9.979 -23.739 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.098 6.738 -26.220 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.900 6.539 -24.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.359 7.150 -25.161 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.725 8.463 -25.345 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.231 9.094 -25.980 1.00 0.00 H new ATOM 8 N SER A 2 -18.368 8.705 -22.817 1.00 0.00 N ATOM 9 CA SER A 2 -18.561 9.240 -21.474 1.00 0.00 C ATOM 10 C SER A 2 -17.731 10.503 -21.267 1.00 0.00 C ATOM 11 O SER A 2 -16.748 10.735 -21.971 1.00 0.00 O ATOM 12 CB SER A 2 -18.184 8.191 -20.426 1.00 0.00 C ATOM 13 OG SER A 2 -18.795 8.474 -19.179 1.00 0.00 O ATOM 0 H SER A 2 -17.636 7.998 -22.888 1.00 0.00 H new ATOM 0 HA SER A 2 -19.614 9.496 -21.360 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.491 7.203 -20.769 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.101 8.165 -20.306 1.00 0.00 H new ATOM 0 HG SER A 2 -18.540 7.789 -18.527 1.00 0.00 H new ATOM 19 N SER A 3 -18.136 11.317 -20.297 1.00 0.00 N ATOM 20 CA SER A 3 -17.433 12.560 -19.999 1.00 0.00 C ATOM 21 C SER A 3 -17.556 12.912 -18.520 1.00 0.00 C ATOM 22 O SER A 3 -18.345 12.313 -17.791 1.00 0.00 O ATOM 23 CB SER A 3 -17.986 13.701 -20.855 1.00 0.00 C ATOM 24 OG SER A 3 -19.393 13.803 -20.722 1.00 0.00 O ATOM 0 H SER A 3 -18.947 11.138 -19.704 1.00 0.00 H new ATOM 0 HA SER A 3 -16.378 12.418 -20.234 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.521 14.641 -20.558 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.728 13.533 -21.901 1.00 0.00 H new ATOM 0 HG SER A 3 -19.721 14.541 -21.277 1.00 0.00 H new ATOM 30 N GLY A 4 -16.768 13.890 -18.084 1.00 0.00 N ATOM 31 CA GLY A 4 -16.803 14.307 -16.694 1.00 0.00 C ATOM 32 C GLY A 4 -15.429 14.661 -16.160 1.00 0.00 C ATOM 33 O GLY A 4 -14.547 13.806 -16.081 1.00 0.00 O ATOM 0 H GLY A 4 -16.106 14.401 -18.668 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.462 15.169 -16.593 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.230 13.507 -16.089 1.00 0.00 H new ATOM 37 N SER A 5 -15.246 15.925 -15.793 1.00 0.00 N ATOM 38 CA SER A 5 -13.968 16.392 -15.269 1.00 0.00 C ATOM 39 C SER A 5 -14.097 17.801 -14.699 1.00 0.00 C ATOM 40 O SER A 5 -14.363 18.756 -15.429 1.00 0.00 O ATOM 41 CB SER A 5 -12.904 16.370 -16.368 1.00 0.00 C ATOM 42 OG SER A 5 -11.748 17.089 -15.973 1.00 0.00 O ATOM 0 H SER A 5 -15.967 16.644 -15.849 1.00 0.00 H new ATOM 0 HA SER A 5 -13.665 15.720 -14.466 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.634 15.339 -16.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.311 16.803 -17.282 1.00 0.00 H new ATOM 0 HG SER A 5 -11.083 17.059 -16.692 1.00 0.00 H new ATOM 48 N SER A 6 -13.907 17.922 -13.389 1.00 0.00 N ATOM 49 CA SER A 6 -14.005 19.213 -12.718 1.00 0.00 C ATOM 50 C SER A 6 -12.812 20.099 -13.067 1.00 0.00 C ATOM 51 O SER A 6 -12.974 21.203 -13.585 1.00 0.00 O ATOM 52 CB SER A 6 -14.085 19.020 -11.203 1.00 0.00 C ATOM 53 OG SER A 6 -14.018 20.263 -10.526 1.00 0.00 O ATOM 0 H SER A 6 -13.684 17.142 -12.771 1.00 0.00 H new ATOM 0 HA SER A 6 -14.914 19.705 -13.063 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.015 18.512 -10.947 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.269 18.377 -10.872 1.00 0.00 H new ATOM 0 HG SER A 6 -14.073 20.112 -9.559 1.00 0.00 H new ATOM 59 N GLY A 7 -11.612 19.605 -12.778 1.00 0.00 N ATOM 60 CA GLY A 7 -10.409 20.363 -13.066 1.00 0.00 C ATOM 61 C GLY A 7 -9.660 19.826 -14.270 1.00 0.00 C ATOM 62 O GLY A 7 -10.195 19.794 -15.378 1.00 0.00 O ATOM 0 H GLY A 7 -11.452 18.693 -12.350 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.674 21.406 -13.242 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.753 20.343 -12.195 1.00 0.00 H new ATOM 66 N MET A 8 -8.418 19.406 -14.054 1.00 0.00 N ATOM 67 CA MET A 8 -7.595 18.868 -15.131 1.00 0.00 C ATOM 68 C MET A 8 -7.449 17.356 -15.001 1.00 0.00 C ATOM 69 O MET A 8 -7.802 16.608 -15.912 1.00 0.00 O ATOM 70 CB MET A 8 -6.215 19.528 -15.125 1.00 0.00 C ATOM 71 CG MET A 8 -6.262 21.037 -15.299 1.00 0.00 C ATOM 72 SD MET A 8 -4.703 21.835 -14.869 1.00 0.00 S ATOM 73 CE MET A 8 -4.994 23.495 -15.475 1.00 0.00 C ATOM 0 H MET A 8 -7.959 19.428 -13.143 1.00 0.00 H new ATOM 0 HA MET A 8 -8.090 19.087 -16.077 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.714 19.294 -14.186 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.612 19.097 -15.924 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.513 21.272 -16.333 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.059 21.446 -14.677 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.116 24.112 -15.282 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.186 23.462 -16.548 1.00 0.00 H new ATOM 0 HE3 MET A 8 -5.857 23.922 -14.965 1.00 0.00 H new ATOM 83 N GLY A 9 -6.926 16.912 -13.862 1.00 0.00 N ATOM 84 CA GLY A 9 -6.743 15.490 -13.634 1.00 0.00 C ATOM 85 C GLY A 9 -7.176 15.064 -12.246 1.00 0.00 C ATOM 86 O GLY A 9 -7.126 15.855 -11.304 1.00 0.00 O ATOM 0 H GLY A 9 -6.626 17.511 -13.093 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.312 14.930 -14.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.693 15.234 -13.778 1.00 0.00 H new ATOM 90 N GLU A 10 -7.604 13.812 -12.118 1.00 0.00 N ATOM 91 CA GLU A 10 -8.050 13.285 -10.834 1.00 0.00 C ATOM 92 C GLU A 10 -7.397 11.936 -10.544 1.00 0.00 C ATOM 93 O GLU A 10 -7.905 10.888 -10.944 1.00 0.00 O ATOM 94 CB GLU A 10 -9.573 13.141 -10.818 1.00 0.00 C ATOM 95 CG GLU A 10 -10.306 14.451 -10.581 1.00 0.00 C ATOM 96 CD GLU A 10 -10.060 15.464 -11.683 1.00 0.00 C ATOM 97 OE1 GLU A 10 -10.276 15.120 -12.863 1.00 0.00 O ATOM 98 OE2 GLU A 10 -9.652 16.600 -11.364 1.00 0.00 O ATOM 0 H GLU A 10 -7.651 13.144 -12.888 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.751 13.989 -10.057 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.900 12.718 -11.768 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.854 12.431 -10.040 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.376 14.256 -10.504 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.989 14.873 -9.627 1.00 0.00 H new ATOM 105 N LYS A 11 -6.268 11.970 -9.844 1.00 0.00 N ATOM 106 CA LYS A 11 -5.545 10.752 -9.498 1.00 0.00 C ATOM 107 C LYS A 11 -6.501 9.678 -8.990 1.00 0.00 C ATOM 108 O LYS A 11 -7.386 9.952 -8.179 1.00 0.00 O ATOM 109 CB LYS A 11 -4.484 11.049 -8.436 1.00 0.00 C ATOM 110 CG LYS A 11 -5.063 11.333 -7.061 1.00 0.00 C ATOM 111 CD LYS A 11 -5.784 12.670 -7.024 1.00 0.00 C ATOM 112 CE LYS A 11 -6.313 12.980 -5.633 1.00 0.00 C ATOM 113 NZ LYS A 11 -6.488 14.443 -5.419 1.00 0.00 N ATOM 0 H LYS A 11 -5.834 12.828 -9.505 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.055 10.381 -10.399 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.804 10.200 -8.366 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.892 11.906 -8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.756 10.538 -6.786 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.263 11.330 -6.321 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.103 13.460 -7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.611 12.658 -7.734 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.268 12.475 -5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.625 12.584 -4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.850 14.613 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.572 14.923 -5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.164 14.817 -6.115 1.00 0.00 H new ATOM 127 N THR A 12 -6.316 8.452 -9.471 1.00 0.00 N ATOM 128 CA THR A 12 -7.161 7.336 -9.066 1.00 0.00 C ATOM 129 C THR A 12 -6.485 6.001 -9.356 1.00 0.00 C ATOM 130 O THR A 12 -6.383 5.584 -10.510 1.00 0.00 O ATOM 131 CB THR A 12 -8.524 7.375 -9.782 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.349 7.763 -11.149 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.471 8.346 -9.091 1.00 0.00 C ATOM 0 H THR A 12 -5.588 8.207 -10.142 1.00 0.00 H new ATOM 0 HA THR A 12 -7.320 7.433 -7.992 1.00 0.00 H new ATOM 0 HB THR A 12 -8.959 6.376 -9.741 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.219 8.733 -11.200 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.427 8.357 -9.614 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.626 8.031 -8.059 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.039 9.347 -9.104 1.00 0.00 H new ATOM 141 N TRP A 13 -6.027 5.334 -8.303 1.00 0.00 N ATOM 142 CA TRP A 13 -5.361 4.044 -8.446 1.00 0.00 C ATOM 143 C TRP A 13 -6.212 2.924 -7.858 1.00 0.00 C ATOM 144 O TRP A 13 -5.748 2.156 -7.015 1.00 0.00 O ATOM 145 CB TRP A 13 -3.993 4.075 -7.763 1.00 0.00 C ATOM 146 CG TRP A 13 -3.268 5.375 -7.942 1.00 0.00 C ATOM 147 CD1 TRP A 13 -2.803 6.196 -6.956 1.00 0.00 C ATOM 148 CD2 TRP A 13 -2.929 6.003 -9.183 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.194 7.297 -7.509 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.257 7.201 -8.874 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.125 5.668 -10.526 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.784 8.065 -9.858 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.655 6.525 -11.502 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.990 7.712 -11.164 1.00 0.00 C ATOM 0 H TRP A 13 -6.104 5.665 -7.341 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.224 3.850 -9.510 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.122 3.883 -6.698 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.378 3.267 -8.160 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.899 6.008 -5.897 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.765 8.061 -6.988 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.635 4.755 -10.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.273 8.981 -9.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.802 6.277 -12.543 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.633 8.361 -11.950 1.00 0.00 H new ATOM 165 N LYS A 14 -7.459 2.837 -8.306 1.00 0.00 N ATOM 166 CA LYS A 14 -8.376 1.810 -7.826 1.00 0.00 C ATOM 167 C LYS A 14 -8.153 0.493 -8.563 1.00 0.00 C ATOM 168 O LYS A 14 -7.538 0.464 -9.630 1.00 0.00 O ATOM 169 CB LYS A 14 -9.825 2.267 -8.003 1.00 0.00 C ATOM 170 CG LYS A 14 -10.155 2.710 -9.418 1.00 0.00 C ATOM 171 CD LYS A 14 -11.644 2.611 -9.701 1.00 0.00 C ATOM 172 CE LYS A 14 -11.918 2.429 -11.186 1.00 0.00 C ATOM 173 NZ LYS A 14 -11.752 3.702 -11.941 1.00 0.00 N ATOM 0 H LYS A 14 -7.859 3.466 -9.002 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.179 1.650 -6.766 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.491 1.451 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.023 3.091 -7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.824 3.738 -9.565 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.607 2.093 -10.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.066 1.773 -9.147 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.144 3.512 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.242 1.676 -11.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.932 2.054 -11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.947 3.536 -12.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.415 4.413 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.777 4.047 -11.830 1.00 0.00 H new ATOM 187 N CYS A 15 -8.657 -0.594 -7.990 1.00 0.00 N ATOM 188 CA CYS A 15 -8.514 -1.914 -8.593 1.00 0.00 C ATOM 189 C CYS A 15 -9.808 -2.340 -9.281 1.00 0.00 C ATOM 190 O CYS A 15 -10.864 -2.410 -8.653 1.00 0.00 O ATOM 191 CB CYS A 15 -8.126 -2.944 -7.530 1.00 0.00 C ATOM 192 SG CYS A 15 -7.172 -4.354 -8.175 1.00 0.00 S ATOM 0 H CYS A 15 -9.169 -0.587 -7.108 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.725 -1.860 -9.343 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.542 -2.448 -6.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.032 -3.319 -7.055 1.00 0.00 H new ATOM 197 N ARG A 16 -9.716 -2.624 -10.576 1.00 0.00 N ATOM 198 CA ARG A 16 -10.878 -3.043 -11.351 1.00 0.00 C ATOM 199 C ARG A 16 -11.112 -4.544 -11.211 1.00 0.00 C ATOM 200 O ARG A 16 -11.783 -5.156 -12.042 1.00 0.00 O ATOM 201 CB ARG A 16 -10.692 -2.679 -12.825 1.00 0.00 C ATOM 202 CG ARG A 16 -10.669 -1.182 -13.085 1.00 0.00 C ATOM 203 CD ARG A 16 -10.604 -0.876 -14.574 1.00 0.00 C ATOM 204 NE ARG A 16 -11.934 -0.779 -15.171 1.00 0.00 N ATOM 205 CZ ARG A 16 -12.666 0.330 -15.157 1.00 0.00 C ATOM 206 NH1 ARG A 16 -12.200 1.429 -14.580 1.00 0.00 N ATOM 207 NH2 ARG A 16 -13.867 0.340 -15.721 1.00 0.00 N ATOM 0 H ARG A 16 -8.849 -2.572 -11.111 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.751 -2.519 -10.962 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.760 -3.116 -13.183 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.498 -3.128 -13.406 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.560 -0.723 -12.657 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.809 -0.738 -12.583 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.068 0.060 -14.729 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.035 -1.656 -15.080 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.322 -1.607 -15.623 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.277 1.425 -14.145 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.764 2.279 -14.571 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -14.229 -0.504 -16.166 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -14.429 1.191 -15.710 1.00 0.00 H new ATOM 221 N GLU A 17 -10.554 -5.130 -10.156 1.00 0.00 N ATOM 222 CA GLU A 17 -10.702 -6.559 -9.910 1.00 0.00 C ATOM 223 C GLU A 17 -11.469 -6.812 -8.615 1.00 0.00 C ATOM 224 O GLU A 17 -12.489 -7.501 -8.609 1.00 0.00 O ATOM 225 CB GLU A 17 -9.329 -7.232 -9.842 1.00 0.00 C ATOM 226 CG GLU A 17 -9.253 -8.357 -8.823 1.00 0.00 C ATOM 227 CD GLU A 17 -10.126 -9.540 -9.194 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.891 -10.139 -10.264 1.00 0.00 O ATOM 229 OE2 GLU A 17 -11.044 -9.867 -8.413 1.00 0.00 O ATOM 0 H GLU A 17 -9.996 -4.637 -9.459 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.268 -6.987 -10.737 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.078 -7.627 -10.826 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.577 -6.481 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.219 -8.688 -8.730 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.556 -7.979 -7.847 1.00 0.00 H new ATOM 236 N CYS A 18 -10.971 -6.249 -7.520 1.00 0.00 N ATOM 237 CA CYS A 18 -11.607 -6.412 -6.218 1.00 0.00 C ATOM 238 C CYS A 18 -12.539 -5.242 -5.917 1.00 0.00 C ATOM 239 O CYS A 18 -13.327 -5.290 -4.973 1.00 0.00 O ATOM 240 CB CYS A 18 -10.547 -6.530 -5.121 1.00 0.00 C ATOM 241 SG CYS A 18 -9.343 -5.163 -5.100 1.00 0.00 S ATOM 0 H CYS A 18 -10.128 -5.675 -7.508 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.199 -7.327 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.045 -6.576 -4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.011 -7.470 -5.248 1.00 0.00 H new ATOM 246 N ASP A 19 -12.442 -4.193 -6.726 1.00 0.00 N ATOM 247 CA ASP A 19 -13.276 -3.010 -6.548 1.00 0.00 C ATOM 248 C ASP A 19 -12.844 -2.220 -5.317 1.00 0.00 C ATOM 249 O ASP A 19 -13.676 -1.791 -4.519 1.00 0.00 O ATOM 250 CB ASP A 19 -14.747 -3.412 -6.421 1.00 0.00 C ATOM 251 CG ASP A 19 -15.688 -2.318 -6.884 1.00 0.00 C ATOM 252 OD1 ASP A 19 -15.271 -1.141 -6.895 1.00 0.00 O ATOM 253 OD2 ASP A 19 -16.842 -2.639 -7.237 1.00 0.00 O ATOM 0 H ASP A 19 -11.794 -4.138 -7.512 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.155 -2.375 -7.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.926 -4.313 -7.007 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.965 -3.659 -5.382 1.00 0.00 H new ATOM 258 N MET A 20 -11.536 -2.032 -5.170 1.00 0.00 N ATOM 259 CA MET A 20 -10.993 -1.293 -4.036 1.00 0.00 C ATOM 260 C MET A 20 -10.200 -0.079 -4.509 1.00 0.00 C ATOM 261 O MET A 20 -9.161 -0.217 -5.156 1.00 0.00 O ATOM 262 CB MET A 20 -10.101 -2.202 -3.189 1.00 0.00 C ATOM 263 CG MET A 20 -10.877 -3.197 -2.341 1.00 0.00 C ATOM 264 SD MET A 20 -10.019 -3.627 -0.815 1.00 0.00 S ATOM 265 CE MET A 20 -8.606 -4.518 -1.460 1.00 0.00 C ATOM 0 H MET A 20 -10.833 -2.381 -5.822 1.00 0.00 H new ATOM 0 HA MET A 20 -11.827 -0.945 -3.427 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.424 -2.748 -3.846 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.483 -1.585 -2.536 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.853 -2.778 -2.098 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.054 -4.103 -2.921 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.719 -4.264 -0.879 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.790 -5.590 -1.391 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.448 -4.243 -2.503 1.00 0.00 H new ATOM 275 N CYS A 21 -10.696 1.109 -4.181 1.00 0.00 N ATOM 276 CA CYS A 21 -10.033 2.348 -4.573 1.00 0.00 C ATOM 277 C CYS A 21 -8.856 2.650 -3.652 1.00 0.00 C ATOM 278 O CYS A 21 -8.941 2.466 -2.438 1.00 0.00 O ATOM 279 CB CYS A 21 -11.026 3.511 -4.550 1.00 0.00 C ATOM 280 SG CYS A 21 -12.683 3.079 -5.130 1.00 0.00 S ATOM 0 H CYS A 21 -11.554 1.241 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.654 2.223 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.097 3.893 -3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.636 4.320 -5.168 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.450 4.127 -5.071 1.00 0.00 H new ATOM 286 N PHE A 22 -7.757 3.113 -4.238 1.00 0.00 N ATOM 287 CA PHE A 22 -6.560 3.438 -3.470 1.00 0.00 C ATOM 288 C PHE A 22 -6.091 4.859 -3.770 1.00 0.00 C ATOM 289 O PHE A 22 -5.795 5.198 -4.915 1.00 0.00 O ATOM 290 CB PHE A 22 -5.441 2.443 -3.784 1.00 0.00 C ATOM 291 CG PHE A 22 -5.787 1.023 -3.436 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.601 0.546 -2.149 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.299 0.166 -4.397 1.00 0.00 C ATOM 294 CE1 PHE A 22 -5.918 -0.760 -1.827 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.618 -1.141 -4.081 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.428 -1.604 -2.794 1.00 0.00 C ATOM 0 H PHE A 22 -7.670 3.272 -5.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.809 3.372 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.202 2.501 -4.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.543 2.734 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.204 1.202 -1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.451 0.524 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.767 -1.120 -0.820 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.015 -1.799 -4.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.678 -2.625 -2.544 1.00 0.00 H new ATOM 306 N SER A 23 -6.027 5.686 -2.731 1.00 0.00 N ATOM 307 CA SER A 23 -5.598 7.072 -2.882 1.00 0.00 C ATOM 308 C SER A 23 -4.079 7.183 -2.793 1.00 0.00 C ATOM 309 O SER A 23 -3.548 8.181 -2.306 1.00 0.00 O ATOM 310 CB SER A 23 -6.249 7.949 -1.811 1.00 0.00 C ATOM 311 OG SER A 23 -6.329 9.298 -2.237 1.00 0.00 O ATOM 0 H SER A 23 -6.267 5.420 -1.776 1.00 0.00 H new ATOM 0 HA SER A 23 -5.913 7.419 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.248 7.575 -1.588 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.673 7.889 -0.888 1.00 0.00 H new ATOM 0 HG SER A 23 -5.428 9.638 -2.417 1.00 0.00 H new ATOM 317 N GLN A 24 -3.387 6.152 -3.267 1.00 0.00 N ATOM 318 CA GLN A 24 -1.930 6.134 -3.241 1.00 0.00 C ATOM 319 C GLN A 24 -1.379 5.152 -4.269 1.00 0.00 C ATOM 320 O GLN A 24 -1.532 3.939 -4.127 1.00 0.00 O ATOM 321 CB GLN A 24 -1.429 5.763 -1.844 1.00 0.00 C ATOM 322 CG GLN A 24 -1.396 6.936 -0.878 1.00 0.00 C ATOM 323 CD GLN A 24 -0.646 6.618 0.401 1.00 0.00 C ATOM 324 OE1 GLN A 24 -0.903 5.604 1.049 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.289 7.487 0.771 1.00 0.00 N ATOM 0 H GLN A 24 -3.812 5.319 -3.673 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.575 7.133 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.069 4.983 -1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.427 5.343 -1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.928 7.791 -1.366 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.417 7.229 -0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.469 8.315 0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.827 7.326 1.623 1.00 0.00 H new ATOM 334 N ALA A 25 -0.738 5.684 -5.304 1.00 0.00 N ATOM 335 CA ALA A 25 -0.162 4.854 -6.355 1.00 0.00 C ATOM 336 C ALA A 25 0.703 3.745 -5.767 1.00 0.00 C ATOM 337 O ALA A 25 0.479 2.563 -6.031 1.00 0.00 O ATOM 338 CB ALA A 25 0.652 5.708 -7.316 1.00 0.00 C ATOM 0 H ALA A 25 -0.604 6.686 -5.437 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.980 4.388 -6.904 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.076 5.075 -8.095 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.007 6.460 -7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.457 6.202 -6.772 1.00 0.00 H new ATOM 344 N SER A 26 1.692 4.132 -4.969 1.00 0.00 N ATOM 345 CA SER A 26 2.595 3.170 -4.347 1.00 0.00 C ATOM 346 C SER A 26 1.812 2.114 -3.573 1.00 0.00 C ATOM 347 O SER A 26 2.117 0.923 -3.644 1.00 0.00 O ATOM 348 CB SER A 26 3.571 3.886 -3.411 1.00 0.00 C ATOM 349 OG SER A 26 4.288 2.958 -2.616 1.00 0.00 O ATOM 0 H SER A 26 1.889 5.106 -4.737 1.00 0.00 H new ATOM 0 HA SER A 26 3.159 2.674 -5.137 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.269 4.484 -3.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.024 4.575 -2.767 1.00 0.00 H new ATOM 0 HG SER A 26 4.906 3.440 -2.028 1.00 0.00 H new ATOM 355 N SER A 27 0.802 2.559 -2.833 1.00 0.00 N ATOM 356 CA SER A 27 -0.023 1.653 -2.042 1.00 0.00 C ATOM 357 C SER A 27 -0.632 0.565 -2.921 1.00 0.00 C ATOM 358 O SER A 27 -0.588 -0.619 -2.583 1.00 0.00 O ATOM 359 CB SER A 27 -1.133 2.430 -1.331 1.00 0.00 C ATOM 360 OG SER A 27 -0.630 3.116 -0.197 1.00 0.00 O ATOM 0 H SER A 27 0.535 3.541 -2.764 1.00 0.00 H new ATOM 0 HA SER A 27 0.615 1.179 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.582 3.144 -2.022 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.922 1.744 -1.024 1.00 0.00 H new ATOM 0 HG SER A 27 -1.137 3.944 -0.064 1.00 0.00 H new ATOM 366 N LEU A 28 -1.200 0.974 -4.050 1.00 0.00 N ATOM 367 CA LEU A 28 -1.818 0.035 -4.980 1.00 0.00 C ATOM 368 C LEU A 28 -0.784 -0.934 -5.543 1.00 0.00 C ATOM 369 O LEU A 28 -0.995 -2.147 -5.553 1.00 0.00 O ATOM 370 CB LEU A 28 -2.500 0.791 -6.121 1.00 0.00 C ATOM 371 CG LEU A 28 -3.107 -0.071 -7.229 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.416 -0.691 -6.766 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.322 0.755 -8.489 1.00 0.00 C ATOM 0 H LEU A 28 -1.246 1.950 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.567 -0.539 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.289 1.412 -5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.771 1.465 -6.571 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.410 -0.876 -7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.833 -1.301 -7.567 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.233 -1.316 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.121 0.099 -6.506 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.754 0.126 -9.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.000 1.581 -8.272 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.366 1.151 -8.832 1.00 0.00 H new ATOM 385 N ARG A 29 0.336 -0.391 -6.010 1.00 0.00 N ATOM 386 CA ARG A 29 1.404 -1.207 -6.575 1.00 0.00 C ATOM 387 C ARG A 29 1.636 -2.457 -5.731 1.00 0.00 C ATOM 388 O ARG A 29 1.763 -3.562 -6.261 1.00 0.00 O ATOM 389 CB ARG A 29 2.697 -0.397 -6.672 1.00 0.00 C ATOM 390 CG ARG A 29 2.588 0.820 -7.576 1.00 0.00 C ATOM 391 CD ARG A 29 2.727 0.439 -9.042 1.00 0.00 C ATOM 392 NE ARG A 29 3.095 1.583 -9.872 1.00 0.00 N ATOM 393 CZ ARG A 29 3.698 1.472 -11.050 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.998 0.275 -11.535 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.001 2.559 -11.747 1.00 0.00 N ATOM 0 H ARG A 29 0.527 0.611 -6.008 1.00 0.00 H new ATOM 0 HA ARG A 29 1.101 -1.515 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.988 -0.072 -5.673 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.493 -1.043 -7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.627 1.309 -7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.361 1.542 -7.312 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.482 -0.341 -9.144 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.786 0.020 -9.399 1.00 0.00 H new ATOM 0 HE ARG A 29 2.877 2.518 -9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.766 -0.564 -11.003 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.461 0.193 -12.440 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.771 3.482 -11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.464 2.472 -12.652 1.00 0.00 H new ATOM 409 N LEU A 30 1.691 -2.276 -4.416 1.00 0.00 N ATOM 410 CA LEU A 30 1.909 -3.388 -3.499 1.00 0.00 C ATOM 411 C LEU A 30 0.665 -4.265 -3.401 1.00 0.00 C ATOM 412 O LEU A 30 0.741 -5.487 -3.538 1.00 0.00 O ATOM 413 CB LEU A 30 2.287 -2.865 -2.112 1.00 0.00 C ATOM 414 CG LEU A 30 3.775 -2.597 -1.878 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.247 -1.431 -2.732 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.043 -2.326 -0.405 1.00 0.00 C ATOM 0 H LEU A 30 1.587 -1.369 -3.961 1.00 0.00 H new ATOM 0 HA LEU A 30 2.728 -3.992 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.739 -1.940 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.947 -3.586 -1.369 1.00 0.00 H new ATOM 0 HG LEU A 30 4.336 -3.485 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.308 -1.255 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.091 -1.665 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.681 -0.537 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.106 -2.138 -0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.472 -1.454 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.743 -3.192 0.185 1.00 0.00 H new ATOM 428 N HIS A 31 -0.481 -3.634 -3.166 1.00 0.00 N ATOM 429 CA HIS A 31 -1.743 -4.357 -3.054 1.00 0.00 C ATOM 430 C HIS A 31 -1.925 -5.318 -4.225 1.00 0.00 C ATOM 431 O HIS A 31 -2.314 -6.471 -4.038 1.00 0.00 O ATOM 432 CB HIS A 31 -2.914 -3.375 -2.998 1.00 0.00 C ATOM 433 CG HIS A 31 -4.187 -3.929 -3.562 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.039 -4.738 -2.841 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.751 -3.783 -4.783 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.072 -5.069 -3.596 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.922 -4.502 -4.779 1.00 0.00 N ATOM 0 H HIS A 31 -0.562 -2.624 -3.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.720 -4.937 -2.131 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.082 -3.082 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.646 -2.471 -3.546 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.895 -5.035 -1.876 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.355 -3.208 -5.607 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.898 -5.697 -3.296 1.00 0.00 H new ATOM 445 N GLN A 32 -1.641 -4.835 -5.430 1.00 0.00 N ATOM 446 CA GLN A 32 -1.775 -5.652 -6.630 1.00 0.00 C ATOM 447 C GLN A 32 -1.094 -7.005 -6.447 1.00 0.00 C ATOM 448 O GLN A 32 -1.408 -7.967 -7.146 1.00 0.00 O ATOM 449 CB GLN A 32 -1.177 -4.926 -7.836 1.00 0.00 C ATOM 450 CG GLN A 32 -1.917 -3.651 -8.207 1.00 0.00 C ATOM 451 CD GLN A 32 -1.225 -2.873 -9.309 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.463 -1.943 -9.045 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.486 -3.252 -10.555 1.00 0.00 N ATOM 0 H GLN A 32 -1.317 -3.883 -5.601 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.837 -5.822 -6.807 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.136 -4.683 -7.624 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.179 -5.600 -8.693 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.929 -3.902 -8.525 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.009 -3.019 -7.324 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.124 -4.028 -10.729 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.048 -2.767 -11.338 1.00 0.00 H new ATOM 462 N ASN A 33 -0.161 -7.068 -5.504 1.00 0.00 N ATOM 463 CA ASN A 33 0.566 -8.303 -5.230 1.00 0.00 C ATOM 464 C ASN A 33 -0.388 -9.409 -4.788 1.00 0.00 C ATOM 465 O ASN A 33 0.002 -10.570 -4.671 1.00 0.00 O ATOM 466 CB ASN A 33 1.625 -8.067 -4.152 1.00 0.00 C ATOM 467 CG ASN A 33 1.018 -7.880 -2.775 1.00 0.00 C ATOM 468 OD1 ASN A 33 -0.029 -8.448 -2.464 1.00 0.00 O ATOM 469 ND2 ASN A 33 1.674 -7.079 -1.943 1.00 0.00 N ATOM 0 H ASN A 33 0.110 -6.279 -4.917 1.00 0.00 H new ATOM 0 HA ASN A 33 1.058 -8.618 -6.150 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.313 -8.913 -4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.212 -7.185 -4.410 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.313 -6.914 -1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.539 -6.629 -2.244 1.00 0.00 H new ATOM 476 N VAL A 34 -1.642 -9.039 -4.544 1.00 0.00 N ATOM 477 CA VAL A 34 -2.653 -9.999 -4.116 1.00 0.00 C ATOM 478 C VAL A 34 -3.326 -10.658 -5.315 1.00 0.00 C ATOM 479 O VAL A 34 -3.961 -11.705 -5.185 1.00 0.00 O ATOM 480 CB VAL A 34 -3.729 -9.328 -3.241 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.090 -8.627 -2.053 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.554 -8.353 -4.067 1.00 0.00 C ATOM 0 H VAL A 34 -1.982 -8.082 -4.635 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.140 -10.759 -3.528 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.397 -10.100 -2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.865 -8.159 -1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.547 -9.355 -1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.398 -7.864 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.309 -7.888 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.902 -7.583 -4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.043 -8.888 -4.881 1.00 0.00 H new ATOM 492 N HIS A 35 -3.183 -10.038 -6.482 1.00 0.00 N ATOM 493 CA HIS A 35 -3.776 -10.566 -7.705 1.00 0.00 C ATOM 494 C HIS A 35 -2.700 -11.112 -8.640 1.00 0.00 C ATOM 495 O HIS A 35 -2.784 -10.955 -9.858 1.00 0.00 O ATOM 496 CB HIS A 35 -4.582 -9.479 -8.416 1.00 0.00 C ATOM 497 CG HIS A 35 -5.565 -8.783 -7.526 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.683 -9.404 -7.009 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.593 -7.512 -7.060 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.356 -8.545 -6.265 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.716 -7.390 -6.279 1.00 0.00 N ATOM 0 H HIS A 35 -2.662 -9.170 -6.606 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.443 -11.383 -7.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.895 -8.742 -8.831 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.116 -9.925 -9.255 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.948 -10.375 -7.175 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.868 -6.738 -7.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.274 -8.752 -5.735 1.00 0.00 H new ATOM 509 N VAL A 36 -1.690 -11.752 -8.061 1.00 0.00 N ATOM 510 CA VAL A 36 -0.598 -12.321 -8.842 1.00 0.00 C ATOM 511 C VAL A 36 -0.311 -13.758 -8.420 1.00 0.00 C ATOM 512 O VAL A 36 0.251 -14.003 -7.353 1.00 0.00 O ATOM 513 CB VAL A 36 0.689 -11.489 -8.696 1.00 0.00 C ATOM 514 CG1 VAL A 36 1.160 -11.481 -7.249 1.00 0.00 C ATOM 515 CG2 VAL A 36 1.776 -12.023 -9.616 1.00 0.00 C ATOM 0 H VAL A 36 -1.605 -11.890 -7.054 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.915 -12.308 -9.885 1.00 0.00 H new ATOM 0 HB VAL A 36 0.471 -10.462 -8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.071 -10.888 -7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.385 -11.047 -6.617 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.362 -12.502 -6.926 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.678 -11.423 -9.500 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.994 -13.060 -9.359 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.436 -11.970 -10.650 1.00 0.00 H new ATOM 525 N GLY A 37 -0.702 -14.707 -9.265 1.00 0.00 N ATOM 526 CA GLY A 37 -0.478 -16.108 -8.963 1.00 0.00 C ATOM 527 C GLY A 37 -1.620 -16.721 -8.177 1.00 0.00 C ATOM 528 O GLY A 37 -1.470 -17.038 -6.997 1.00 0.00 O ATOM 0 H GLY A 37 -1.170 -14.530 -10.154 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.344 -16.660 -9.893 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.447 -16.211 -8.395 1.00 0.00 H new ATOM 532 N GLU A 38 -2.765 -16.887 -8.831 1.00 0.00 N ATOM 533 CA GLU A 38 -3.938 -17.464 -8.183 1.00 0.00 C ATOM 534 C GLU A 38 -3.908 -18.988 -8.261 1.00 0.00 C ATOM 535 O GLU A 38 -4.399 -19.676 -7.367 1.00 0.00 O ATOM 536 CB GLU A 38 -5.218 -16.934 -8.832 1.00 0.00 C ATOM 537 CG GLU A 38 -6.433 -16.997 -7.921 1.00 0.00 C ATOM 538 CD GLU A 38 -6.771 -18.412 -7.496 1.00 0.00 C ATOM 539 OE1 GLU A 38 -6.706 -19.321 -8.350 1.00 0.00 O ATOM 540 OE2 GLU A 38 -7.102 -18.612 -6.308 1.00 0.00 O ATOM 0 H GLU A 38 -2.906 -16.631 -9.808 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.923 -17.171 -7.133 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.058 -15.901 -9.140 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.422 -17.508 -9.736 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.250 -16.390 -7.035 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.290 -16.561 -8.434 1.00 0.00 H new ATOM 547 N LYS A 39 -3.328 -19.508 -9.338 1.00 0.00 N ATOM 548 CA LYS A 39 -3.232 -20.949 -9.534 1.00 0.00 C ATOM 549 C LYS A 39 -1.781 -21.414 -9.453 1.00 0.00 C ATOM 550 O LYS A 39 -1.106 -21.599 -10.465 1.00 0.00 O ATOM 551 CB LYS A 39 -3.829 -21.341 -10.888 1.00 0.00 C ATOM 552 CG LYS A 39 -4.388 -22.753 -10.920 1.00 0.00 C ATOM 553 CD LYS A 39 -5.479 -22.896 -11.968 1.00 0.00 C ATOM 554 CE LYS A 39 -4.896 -23.017 -13.368 1.00 0.00 C ATOM 555 NZ LYS A 39 -5.918 -23.455 -14.358 1.00 0.00 N ATOM 0 H LYS A 39 -2.917 -18.952 -10.088 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.796 -21.437 -8.739 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.623 -20.639 -11.143 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.061 -21.246 -11.656 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.585 -23.459 -11.131 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.788 -23.009 -9.939 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.084 -23.776 -11.747 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.143 -22.033 -11.923 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.483 -22.056 -13.674 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.071 -23.730 -13.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.482 -23.525 -15.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.294 -24.384 -14.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.693 -22.762 -14.387 1.00 0.00 H new ATOM 569 N PRO A 40 -1.290 -21.609 -8.220 1.00 0.00 N ATOM 570 CA PRO A 40 0.085 -22.057 -7.978 1.00 0.00 C ATOM 571 C PRO A 40 0.306 -23.505 -8.401 1.00 0.00 C ATOM 572 O PRO A 40 -0.308 -24.422 -7.856 1.00 0.00 O ATOM 573 CB PRO A 40 0.243 -21.913 -6.462 1.00 0.00 C ATOM 574 CG PRO A 40 -1.143 -22.018 -5.925 1.00 0.00 C ATOM 575 CD PRO A 40 -2.038 -21.408 -6.968 1.00 0.00 C ATOM 0 HA PRO A 40 0.809 -21.479 -8.553 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.885 -22.694 -6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.698 -20.958 -6.200 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.412 -23.058 -5.740 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.235 -21.491 -4.975 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.011 -21.898 -6.998 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.219 -20.351 -6.774 1.00 0.00 H new ATOM 583 N SER A 41 1.187 -23.704 -9.376 1.00 0.00 N ATOM 584 CA SER A 41 1.486 -25.041 -9.875 1.00 0.00 C ATOM 585 C SER A 41 1.914 -25.962 -8.737 1.00 0.00 C ATOM 586 O SER A 41 3.088 -26.011 -8.370 1.00 0.00 O ATOM 587 CB SER A 41 2.586 -24.978 -10.936 1.00 0.00 C ATOM 588 OG SER A 41 2.158 -24.247 -12.072 1.00 0.00 O ATOM 0 H SER A 41 1.706 -22.956 -9.836 1.00 0.00 H new ATOM 0 HA SER A 41 0.579 -25.445 -10.325 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.476 -24.512 -10.514 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.866 -25.988 -11.234 1.00 0.00 H new ATOM 0 HG SER A 41 2.880 -24.220 -12.735 1.00 0.00 H new ATOM 594 N GLY A 42 0.952 -26.693 -8.181 1.00 0.00 N ATOM 595 CA GLY A 42 1.248 -27.603 -7.090 1.00 0.00 C ATOM 596 C GLY A 42 1.594 -26.875 -5.806 1.00 0.00 C ATOM 597 O GLY A 42 2.763 -26.657 -5.487 1.00 0.00 O ATOM 0 H GLY A 42 -0.027 -26.671 -8.467 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.388 -28.250 -6.917 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.080 -28.248 -7.374 1.00 0.00 H new ATOM 601 N PRO A 43 0.560 -26.485 -5.045 1.00 0.00 N ATOM 602 CA PRO A 43 0.736 -25.771 -3.777 1.00 0.00 C ATOM 603 C PRO A 43 1.328 -26.660 -2.689 1.00 0.00 C ATOM 604 O PRO A 43 1.498 -26.230 -1.548 1.00 0.00 O ATOM 605 CB PRO A 43 -0.689 -25.350 -3.407 1.00 0.00 C ATOM 606 CG PRO A 43 -1.566 -26.341 -4.090 1.00 0.00 C ATOM 607 CD PRO A 43 -0.859 -26.712 -5.364 1.00 0.00 C ATOM 0 HA PRO A 43 1.431 -24.937 -3.872 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.839 -25.366 -2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.902 -24.335 -3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.726 -27.218 -3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.547 -25.915 -4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.048 -27.749 -5.641 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.187 -26.094 -6.200 1.00 0.00 H new ATOM 615 N SER A 44 1.642 -27.900 -3.049 1.00 0.00 N ATOM 616 CA SER A 44 2.213 -28.850 -2.102 1.00 0.00 C ATOM 617 C SER A 44 1.213 -29.184 -0.998 1.00 0.00 C ATOM 618 O SER A 44 1.574 -29.276 0.175 1.00 0.00 O ATOM 619 CB SER A 44 3.495 -28.284 -1.489 1.00 0.00 C ATOM 620 OG SER A 44 4.226 -29.292 -0.813 1.00 0.00 O ATOM 0 H SER A 44 1.511 -28.270 -3.990 1.00 0.00 H new ATOM 0 HA SER A 44 2.451 -29.766 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.113 -27.846 -2.272 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.246 -27.483 -0.793 1.00 0.00 H new ATOM 0 HG SER A 44 3.652 -29.719 -0.144 1.00 0.00 H new ATOM 626 N SER A 45 -0.046 -29.364 -1.384 1.00 0.00 N ATOM 627 CA SER A 45 -1.100 -29.684 -0.429 1.00 0.00 C ATOM 628 C SER A 45 -0.912 -31.088 0.138 1.00 0.00 C ATOM 629 O SER A 45 -1.310 -31.373 1.267 1.00 0.00 O ATOM 630 CB SER A 45 -2.473 -29.570 -1.094 1.00 0.00 C ATOM 631 OG SER A 45 -2.610 -30.511 -2.145 1.00 0.00 O ATOM 0 H SER A 45 -0.361 -29.294 -2.352 1.00 0.00 H new ATOM 0 HA SER A 45 -1.041 -28.969 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.255 -29.732 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.609 -28.561 -1.485 1.00 0.00 H new ATOM 0 HG SER A 45 -3.496 -30.419 -2.553 1.00 0.00 H new ATOM 637 N GLY A 46 -0.301 -31.963 -0.656 1.00 0.00 N ATOM 638 CA GLY A 46 -0.070 -33.327 -0.218 1.00 0.00 C ATOM 639 C GLY A 46 -0.750 -34.346 -1.111 1.00 0.00 C ATOM 640 O GLY A 46 -1.248 -33.974 -2.172 1.00 0.00 O ATOM 0 H GLY A 46 0.038 -31.751 -1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.002 -33.523 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.433 -33.444 0.803 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.221 -5.413 -6.077 1.00 0.00 ZN