USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0248 (180deg=0) USER MOD Single : A 2 SER OG : rot 45:sc= 0.51 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= -0.195 (180deg=-1.35) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.0631 X(o=0.063,f=-0.016) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0401 X(o=-0.04,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.01 K(o=-1,f=-0.26) USER MOD Single : A 32 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2!) USER MOD Single : A 33 SER OG : rot -50:sc= 0.00777 USER MOD Single : A 36 SER OG : rot 180:sc= 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.433 -3.617 -23.554 1.00 0.00 N ATOM 2 CA GLY A 1 -2.891 -2.601 -22.623 1.00 0.00 C ATOM 3 C GLY A 1 -2.997 -3.121 -21.204 1.00 0.00 C ATOM 4 O GLY A 1 -2.229 -3.991 -20.795 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.705 -3.214 -24.177 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.031 -4.417 -23.025 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.235 -3.949 -24.128 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.204 -1.755 -22.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.864 -2.230 -22.944 1.00 0.00 H new ATOM 8 N SER A 2 -3.952 -2.586 -20.449 1.00 0.00 N ATOM 9 CA SER A 2 -4.153 -2.998 -19.065 1.00 0.00 C ATOM 10 C SER A 2 -4.406 -4.500 -18.976 1.00 0.00 C ATOM 11 O SER A 2 -5.527 -4.965 -19.181 1.00 0.00 O ATOM 12 CB SER A 2 -5.327 -2.235 -18.449 1.00 0.00 C ATOM 13 OG SER A 2 -6.493 -2.364 -19.244 1.00 0.00 O ATOM 0 H SER A 2 -4.598 -1.866 -20.773 1.00 0.00 H new ATOM 0 HA SER A 2 -3.245 -2.766 -18.508 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.524 -2.613 -17.446 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.067 -1.181 -18.348 1.00 0.00 H new ATOM 0 HG SER A 2 -6.598 -3.298 -19.521 1.00 0.00 H new ATOM 19 N SER A 3 -3.355 -5.253 -18.669 1.00 0.00 N ATOM 20 CA SER A 3 -3.460 -6.703 -18.556 1.00 0.00 C ATOM 21 C SER A 3 -4.810 -7.106 -17.971 1.00 0.00 C ATOM 22 O SER A 3 -5.309 -6.475 -17.040 1.00 0.00 O ATOM 23 CB SER A 3 -2.329 -7.252 -17.684 1.00 0.00 C ATOM 24 OG SER A 3 -1.065 -6.824 -18.160 1.00 0.00 O ATOM 0 H SER A 3 -2.421 -4.883 -18.494 1.00 0.00 H new ATOM 0 HA SER A 3 -3.376 -7.127 -19.557 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.465 -6.920 -16.655 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.368 -8.341 -17.675 1.00 0.00 H new ATOM 0 HG SER A 3 -0.359 -7.187 -17.585 1.00 0.00 H new ATOM 30 N GLY A 4 -5.397 -8.163 -18.526 1.00 0.00 N ATOM 31 CA GLY A 4 -6.684 -8.632 -18.047 1.00 0.00 C ATOM 32 C GLY A 4 -7.018 -10.023 -18.551 1.00 0.00 C ATOM 33 O GLY A 4 -6.974 -10.992 -17.793 1.00 0.00 O ATOM 0 H GLY A 4 -5.004 -8.702 -19.298 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.684 -8.634 -16.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.462 -7.937 -18.364 1.00 0.00 H new ATOM 37 N SER A 5 -7.353 -10.121 -19.833 1.00 0.00 N ATOM 38 CA SER A 5 -7.701 -11.403 -20.435 1.00 0.00 C ATOM 39 C SER A 5 -6.856 -12.528 -19.845 1.00 0.00 C ATOM 40 O SER A 5 -5.722 -12.310 -19.420 1.00 0.00 O ATOM 41 CB SER A 5 -7.508 -11.346 -21.952 1.00 0.00 C ATOM 42 OG SER A 5 -7.716 -12.619 -22.540 1.00 0.00 O ATOM 0 H SER A 5 -7.391 -9.329 -20.475 1.00 0.00 H new ATOM 0 HA SER A 5 -8.749 -11.607 -20.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.202 -10.625 -22.383 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.501 -10.996 -22.181 1.00 0.00 H new ATOM 0 HG SER A 5 -7.589 -12.556 -23.510 1.00 0.00 H new ATOM 48 N SER A 6 -7.418 -13.732 -19.823 1.00 0.00 N ATOM 49 CA SER A 6 -6.719 -14.892 -19.282 1.00 0.00 C ATOM 50 C SER A 6 -6.311 -14.652 -17.832 1.00 0.00 C ATOM 51 O SER A 6 -5.190 -14.964 -17.431 1.00 0.00 O ATOM 52 CB SER A 6 -5.483 -15.209 -20.126 1.00 0.00 C ATOM 53 OG SER A 6 -5.827 -15.974 -21.268 1.00 0.00 O ATOM 0 H SER A 6 -8.355 -13.930 -20.173 1.00 0.00 H new ATOM 0 HA SER A 6 -7.399 -15.743 -19.314 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.004 -14.281 -20.437 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.758 -15.756 -19.523 1.00 0.00 H new ATOM 0 HG SER A 6 -5.020 -16.162 -21.791 1.00 0.00 H new ATOM 59 N GLY A 7 -7.230 -14.095 -17.049 1.00 0.00 N ATOM 60 CA GLY A 7 -6.948 -13.822 -15.652 1.00 0.00 C ATOM 61 C GLY A 7 -7.603 -14.824 -14.722 1.00 0.00 C ATOM 62 O GLY A 7 -8.804 -15.079 -14.818 1.00 0.00 O ATOM 0 H GLY A 7 -8.165 -13.828 -17.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.870 -13.834 -15.493 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.295 -12.819 -15.404 1.00 0.00 H new ATOM 66 N THR A 8 -6.813 -15.396 -13.819 1.00 0.00 N ATOM 67 CA THR A 8 -7.322 -16.377 -12.869 1.00 0.00 C ATOM 68 C THR A 8 -8.530 -15.835 -12.113 1.00 0.00 C ATOM 69 O THR A 8 -9.494 -16.558 -11.865 1.00 0.00 O ATOM 70 CB THR A 8 -6.240 -16.792 -11.855 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.803 -17.661 -10.866 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.635 -15.571 -11.179 1.00 0.00 C ATOM 0 H THR A 8 -5.817 -15.196 -13.726 1.00 0.00 H new ATOM 0 HA THR A 8 -7.621 -17.251 -13.448 1.00 0.00 H new ATOM 0 HB THR A 8 -5.451 -17.318 -12.393 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.108 -17.922 -10.226 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.873 -15.889 -10.467 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.181 -14.926 -11.931 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.416 -15.022 -10.653 1.00 0.00 H new ATOM 80 N GLY A 9 -8.471 -14.557 -11.750 1.00 0.00 N ATOM 81 CA GLY A 9 -9.567 -13.940 -11.027 1.00 0.00 C ATOM 82 C GLY A 9 -9.164 -12.638 -10.363 1.00 0.00 C ATOM 83 O GLY A 9 -7.988 -12.278 -10.355 1.00 0.00 O ATOM 0 H GLY A 9 -7.684 -13.938 -11.944 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.392 -13.753 -11.714 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.934 -14.632 -10.269 1.00 0.00 H new ATOM 87 N GLU A 10 -10.143 -11.931 -9.807 1.00 0.00 N ATOM 88 CA GLU A 10 -9.883 -10.661 -9.141 1.00 0.00 C ATOM 89 C GLU A 10 -9.299 -10.886 -7.749 1.00 0.00 C ATOM 90 O GLU A 10 -9.813 -11.688 -6.970 1.00 0.00 O ATOM 91 CB GLU A 10 -11.170 -9.840 -9.039 1.00 0.00 C ATOM 92 CG GLU A 10 -11.550 -9.140 -10.333 1.00 0.00 C ATOM 93 CD GLU A 10 -10.867 -7.795 -10.491 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.688 -7.098 -9.471 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.512 -7.440 -11.635 1.00 0.00 O ATOM 0 H GLU A 10 -11.122 -12.216 -9.805 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.155 -10.110 -9.737 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.987 -10.496 -8.737 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.054 -9.094 -8.253 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.288 -9.778 -11.177 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.631 -9.000 -10.362 1.00 0.00 H new ATOM 102 N LYS A 11 -8.221 -10.172 -7.444 1.00 0.00 N ATOM 103 CA LYS A 11 -7.565 -10.291 -6.147 1.00 0.00 C ATOM 104 C LYS A 11 -8.517 -9.906 -5.019 1.00 0.00 C ATOM 105 O LYS A 11 -9.436 -9.106 -5.196 1.00 0.00 O ATOM 106 CB LYS A 11 -6.317 -9.407 -6.100 1.00 0.00 C ATOM 107 CG LYS A 11 -5.434 -9.534 -7.330 1.00 0.00 C ATOM 108 CD LYS A 11 -5.006 -10.974 -7.561 1.00 0.00 C ATOM 109 CE LYS A 11 -4.496 -11.182 -8.979 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.595 -11.549 -9.915 1.00 0.00 N ATOM 0 H LYS A 11 -7.783 -9.504 -8.078 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.270 -11.332 -6.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.623 -8.367 -5.989 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.733 -9.664 -5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.972 -9.168 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.551 -8.905 -7.212 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.225 -11.241 -6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.849 -11.640 -7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.011 -10.270 -9.328 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.739 -11.967 -8.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.328 -12.402 -10.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.464 -11.736 -9.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.762 -10.766 -10.578 1.00 0.00 H new ATOM 124 N PRO A 12 -8.293 -10.486 -3.831 1.00 0.00 N ATOM 125 CA PRO A 12 -9.119 -10.216 -2.650 1.00 0.00 C ATOM 126 C PRO A 12 -8.915 -8.805 -2.110 1.00 0.00 C ATOM 127 O PRO A 12 -9.784 -8.259 -1.429 1.00 0.00 O ATOM 128 CB PRO A 12 -8.634 -11.253 -1.634 1.00 0.00 C ATOM 129 CG PRO A 12 -7.238 -11.566 -2.049 1.00 0.00 C ATOM 130 CD PRO A 12 -7.215 -11.449 -3.548 1.00 0.00 C ATOM 0 HA PRO A 12 -10.184 -10.283 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.666 -10.858 -0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.261 -12.145 -1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.531 -10.873 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.952 -12.569 -1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.251 -11.090 -3.908 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.398 -12.410 -4.029 1.00 0.00 H new ATOM 138 N TYR A 13 -7.763 -8.219 -2.417 1.00 0.00 N ATOM 139 CA TYR A 13 -7.445 -6.872 -1.961 1.00 0.00 C ATOM 140 C TYR A 13 -7.266 -5.924 -3.143 1.00 0.00 C ATOM 141 O TYR A 13 -6.307 -6.038 -3.906 1.00 0.00 O ATOM 142 CB TYR A 13 -6.175 -6.886 -1.108 1.00 0.00 C ATOM 143 CG TYR A 13 -5.976 -8.173 -0.339 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.045 -8.806 0.283 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.720 -8.757 -0.236 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.868 -9.981 0.987 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.533 -9.933 0.464 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.610 -10.541 1.075 1.00 0.00 C ATOM 149 OH TYR A 13 -5.430 -11.712 1.774 1.00 0.00 O ATOM 0 H TYR A 13 -7.034 -8.656 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.278 -6.515 -1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.312 -6.721 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.211 -6.054 -0.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.031 -8.372 0.215 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.874 -8.283 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.710 -10.459 1.466 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.549 -10.374 0.533 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.486 -11.973 1.738 1.00 0.00 H new ATOM 159 N LYS A 14 -8.198 -4.987 -3.287 1.00 0.00 N ATOM 160 CA LYS A 14 -8.145 -4.017 -4.374 1.00 0.00 C ATOM 161 C LYS A 14 -8.141 -2.591 -3.831 1.00 0.00 C ATOM 162 O LYS A 14 -8.920 -2.254 -2.939 1.00 0.00 O ATOM 163 CB LYS A 14 -9.334 -4.211 -5.317 1.00 0.00 C ATOM 164 CG LYS A 14 -9.463 -3.121 -6.367 1.00 0.00 C ATOM 165 CD LYS A 14 -10.912 -2.903 -6.770 1.00 0.00 C ATOM 166 CE LYS A 14 -11.018 -2.068 -8.037 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.435 -1.832 -8.428 1.00 0.00 N ATOM 0 H LYS A 14 -8.999 -4.879 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.220 -4.179 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.237 -5.175 -5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.251 -4.247 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.048 -2.190 -5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.877 -3.390 -7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.396 -3.867 -6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.445 -2.406 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.519 -1.111 -7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.496 -2.573 -8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.465 -1.259 -9.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.905 -2.744 -8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.927 -1.327 -7.663 1.00 0.00 H new ATOM 181 N CYS A 15 -7.261 -1.758 -4.375 1.00 0.00 N ATOM 182 CA CYS A 15 -7.157 -0.368 -3.946 1.00 0.00 C ATOM 183 C CYS A 15 -8.497 0.347 -4.090 1.00 0.00 C ATOM 184 O CYS A 15 -9.484 -0.245 -4.523 1.00 0.00 O ATOM 185 CB CYS A 15 -6.087 0.360 -4.763 1.00 0.00 C ATOM 186 SG CYS A 15 -5.223 1.678 -3.848 1.00 0.00 S ATOM 0 H CYS A 15 -6.609 -2.021 -5.114 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.871 -0.358 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.353 -0.367 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.553 0.792 -5.649 1.00 0.00 H new ATOM 191 N GLN A 16 -8.521 1.625 -3.723 1.00 0.00 N ATOM 192 CA GLN A 16 -9.739 2.421 -3.811 1.00 0.00 C ATOM 193 C GLN A 16 -9.480 3.735 -4.540 1.00 0.00 C ATOM 194 O GLN A 16 -10.371 4.285 -5.187 1.00 0.00 O ATOM 195 CB GLN A 16 -10.293 2.700 -2.412 1.00 0.00 C ATOM 196 CG GLN A 16 -10.500 1.447 -1.578 1.00 0.00 C ATOM 197 CD GLN A 16 -11.773 0.708 -1.941 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.873 1.248 -1.822 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.630 -0.534 -2.387 1.00 0.00 N ATOM 0 H GLN A 16 -7.712 2.130 -3.362 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.475 1.852 -4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.610 3.367 -1.886 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.243 3.225 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.647 0.781 -1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.530 1.718 -0.523 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.699 -0.942 -2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.451 -1.080 -2.647 1.00 0.00 H new ATOM 208 N VAL A 17 -8.253 4.234 -4.431 1.00 0.00 N ATOM 209 CA VAL A 17 -7.875 5.484 -5.080 1.00 0.00 C ATOM 210 C VAL A 17 -7.642 5.279 -6.572 1.00 0.00 C ATOM 211 O VAL A 17 -8.064 6.092 -7.396 1.00 0.00 O ATOM 212 CB VAL A 17 -6.603 6.082 -4.450 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.864 6.494 -3.009 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.453 5.090 -4.529 1.00 0.00 C ATOM 0 H VAL A 17 -7.503 3.792 -3.899 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.703 6.178 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.324 6.973 -5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.954 6.914 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.657 7.242 -2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.168 5.622 -2.431 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.562 5.529 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.720 4.180 -3.992 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.251 4.849 -5.573 1.00 0.00 H new ATOM 224 N CYS A 18 -6.967 4.187 -6.916 1.00 0.00 N ATOM 225 CA CYS A 18 -6.676 3.874 -8.309 1.00 0.00 C ATOM 226 C CYS A 18 -7.451 2.640 -8.762 1.00 0.00 C ATOM 227 O CYS A 18 -7.788 2.502 -9.937 1.00 0.00 O ATOM 228 CB CYS A 18 -5.175 3.645 -8.500 1.00 0.00 C ATOM 229 SG CYS A 18 -4.545 2.135 -7.700 1.00 0.00 S ATOM 0 H CYS A 18 -6.611 3.504 -6.248 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.988 4.722 -8.919 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.959 3.595 -9.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.634 4.505 -8.105 1.00 0.00 H new ATOM 234 N GLY A 19 -7.731 1.744 -7.820 1.00 0.00 N ATOM 235 CA GLY A 19 -8.464 0.534 -8.141 1.00 0.00 C ATOM 236 C GLY A 19 -7.548 -0.638 -8.436 1.00 0.00 C ATOM 237 O GLY A 19 -7.934 -1.578 -9.132 1.00 0.00 O ATOM 0 H GLY A 19 -7.463 1.835 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.119 0.278 -7.308 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.103 0.718 -9.005 1.00 0.00 H new ATOM 241 N LYS A 20 -6.331 -0.582 -7.907 1.00 0.00 N ATOM 242 CA LYS A 20 -5.356 -1.646 -8.117 1.00 0.00 C ATOM 243 C LYS A 20 -5.780 -2.923 -7.398 1.00 0.00 C ATOM 244 O LYS A 20 -6.779 -2.939 -6.679 1.00 0.00 O ATOM 245 CB LYS A 20 -3.976 -1.206 -7.624 1.00 0.00 C ATOM 246 CG LYS A 20 -3.129 -0.543 -8.698 1.00 0.00 C ATOM 247 CD LYS A 20 -2.462 -1.572 -9.595 1.00 0.00 C ATOM 248 CE LYS A 20 -1.124 -1.070 -10.118 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.808 -1.632 -11.461 1.00 0.00 N ATOM 0 H LYS A 20 -5.996 0.189 -7.329 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.305 -1.851 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.101 -0.513 -6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.443 -2.075 -7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.754 0.116 -9.301 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.368 0.081 -8.229 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.313 -2.498 -9.040 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.118 -1.805 -10.434 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.141 0.018 -10.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.335 -1.340 -9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.111 -1.266 -11.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.766 -2.670 -11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.548 -1.353 -12.137 1.00 0.00 H new ATOM 263 N ALA A 21 -5.014 -3.991 -7.596 1.00 0.00 N ATOM 264 CA ALA A 21 -5.309 -5.270 -6.963 1.00 0.00 C ATOM 265 C ALA A 21 -4.038 -6.085 -6.753 1.00 0.00 C ATOM 266 O ALA A 21 -3.098 -6.003 -7.544 1.00 0.00 O ATOM 267 CB ALA A 21 -6.309 -6.054 -7.800 1.00 0.00 C ATOM 0 H ALA A 21 -4.185 -3.995 -8.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.747 -5.071 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.521 -7.007 -7.316 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.232 -5.482 -7.894 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.892 -6.235 -8.791 1.00 0.00 H new ATOM 273 N PHE A 22 -4.015 -6.872 -5.683 1.00 0.00 N ATOM 274 CA PHE A 22 -2.857 -7.702 -5.368 1.00 0.00 C ATOM 275 C PHE A 22 -3.274 -8.941 -4.582 1.00 0.00 C ATOM 276 O PHE A 22 -3.860 -8.837 -3.504 1.00 0.00 O ATOM 277 CB PHE A 22 -1.829 -6.898 -4.569 1.00 0.00 C ATOM 278 CG PHE A 22 -1.597 -5.516 -5.110 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.534 -4.514 -4.913 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.442 -5.218 -5.814 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.324 -3.242 -5.410 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.226 -3.947 -6.314 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.167 -2.958 -6.110 1.00 0.00 C ATOM 0 H PHE A 22 -4.785 -6.953 -5.019 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.406 -8.024 -6.306 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.163 -6.823 -3.534 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.883 -7.440 -4.560 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.439 -4.730 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.299 -5.987 -5.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.063 -2.471 -5.252 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.678 -3.728 -6.863 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.999 -1.964 -6.497 1.00 0.00 H new ATOM 293 N ARG A 23 -2.967 -10.112 -5.129 1.00 0.00 N ATOM 294 CA ARG A 23 -3.310 -11.372 -4.480 1.00 0.00 C ATOM 295 C ARG A 23 -2.789 -11.405 -3.046 1.00 0.00 C ATOM 296 O ARG A 23 -3.268 -12.179 -2.218 1.00 0.00 O ATOM 297 CB ARG A 23 -2.736 -12.550 -5.270 1.00 0.00 C ATOM 298 CG ARG A 23 -1.437 -12.227 -5.988 1.00 0.00 C ATOM 299 CD ARG A 23 -0.568 -13.464 -6.151 1.00 0.00 C ATOM 300 NE ARG A 23 -0.073 -13.958 -4.869 1.00 0.00 N ATOM 301 CZ ARG A 23 0.981 -14.758 -4.747 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.647 -15.151 -5.824 1.00 0.00 N ATOM 303 NH2 ARG A 23 1.370 -15.166 -3.546 1.00 0.00 N ATOM 0 H ARG A 23 -2.481 -10.215 -6.020 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.397 -11.455 -4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.567 -13.385 -4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.474 -12.879 -6.002 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.657 -11.804 -6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.890 -11.468 -5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.142 -14.248 -6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.276 -13.231 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.563 -13.673 -4.021 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.351 -14.839 -6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.456 -15.765 -5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.860 -14.866 -2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.179 -15.780 -3.453 1.00 0.00 H new ATOM 317 N VAL A 24 -1.804 -10.560 -2.761 1.00 0.00 N ATOM 318 CA VAL A 24 -1.217 -10.491 -1.427 1.00 0.00 C ATOM 319 C VAL A 24 -1.477 -9.135 -0.782 1.00 0.00 C ATOM 320 O VAL A 24 -1.813 -8.166 -1.463 1.00 0.00 O ATOM 321 CB VAL A 24 0.301 -10.745 -1.468 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.620 -11.930 -2.368 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.037 -9.498 -1.934 1.00 0.00 C ATOM 0 H VAL A 24 -1.395 -9.913 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.692 -11.271 -0.831 1.00 0.00 H new ATOM 0 HB VAL A 24 0.640 -10.984 -0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.697 -12.095 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.123 -12.821 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.269 -11.724 -3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.109 -9.695 -1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.696 -9.227 -2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.834 -8.677 -1.246 1.00 0.00 H new ATOM 333 N SER A 25 -1.319 -9.073 0.537 1.00 0.00 N ATOM 334 CA SER A 25 -1.540 -7.836 1.276 1.00 0.00 C ATOM 335 C SER A 25 -0.311 -6.935 1.207 1.00 0.00 C ATOM 336 O SER A 25 -0.403 -5.767 0.830 1.00 0.00 O ATOM 337 CB SER A 25 -1.881 -8.143 2.735 1.00 0.00 C ATOM 338 OG SER A 25 -1.636 -7.019 3.563 1.00 0.00 O ATOM 0 H SER A 25 -1.039 -9.865 1.115 1.00 0.00 H new ATOM 0 HA SER A 25 -2.379 -7.312 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.928 -8.435 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.287 -8.989 3.080 1.00 0.00 H new ATOM 0 HG SER A 25 -1.863 -7.240 4.490 1.00 0.00 H new ATOM 344 N SER A 26 0.841 -7.487 1.575 1.00 0.00 N ATOM 345 CA SER A 26 2.090 -6.734 1.559 1.00 0.00 C ATOM 346 C SER A 26 2.175 -5.850 0.319 1.00 0.00 C ATOM 347 O SER A 26 2.041 -4.629 0.402 1.00 0.00 O ATOM 348 CB SER A 26 3.285 -7.688 1.603 1.00 0.00 C ATOM 349 OG SER A 26 4.481 -7.024 1.231 1.00 0.00 O ATOM 0 H SER A 26 0.935 -8.453 1.888 1.00 0.00 H new ATOM 0 HA SER A 26 2.112 -6.095 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.390 -8.098 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.108 -8.529 0.932 1.00 0.00 H new ATOM 0 HG SER A 26 5.230 -7.654 1.269 1.00 0.00 H new ATOM 355 N HIS A 27 2.400 -6.476 -0.832 1.00 0.00 N ATOM 356 CA HIS A 27 2.503 -5.747 -2.092 1.00 0.00 C ATOM 357 C HIS A 27 1.494 -4.603 -2.141 1.00 0.00 C ATOM 358 O HIS A 27 1.865 -3.442 -2.317 1.00 0.00 O ATOM 359 CB HIS A 27 2.278 -6.692 -3.272 1.00 0.00 C ATOM 360 CG HIS A 27 3.431 -7.613 -3.530 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.634 -8.245 -4.739 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.448 -8.005 -2.727 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.724 -8.987 -4.667 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.237 -8.859 -3.457 1.00 0.00 N ATOM 0 H HIS A 27 2.514 -7.486 -0.918 1.00 0.00 H new ATOM 0 HA HIS A 27 3.506 -5.327 -2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.384 -7.286 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.087 -6.102 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.609 -7.702 -1.703 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.127 -9.595 -5.463 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.082 -9.320 -3.120 1.00 0.00 H new ATOM 372 N LEU A 28 0.218 -4.939 -1.987 1.00 0.00 N ATOM 373 CA LEU A 28 -0.845 -3.941 -2.015 1.00 0.00 C ATOM 374 C LEU A 28 -0.562 -2.816 -1.024 1.00 0.00 C ATOM 375 O LEU A 28 -0.808 -1.644 -1.311 1.00 0.00 O ATOM 376 CB LEU A 28 -2.192 -4.591 -1.694 1.00 0.00 C ATOM 377 CG LEU A 28 -3.300 -3.646 -1.229 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.533 -2.550 -2.258 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.585 -4.418 -0.969 1.00 0.00 C ATOM 0 H LEU A 28 -0.106 -5.895 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.884 -3.516 -3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.540 -5.117 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.035 -5.343 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.985 -3.179 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.325 -1.887 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.615 -1.978 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.826 -2.998 -3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.363 -3.729 -0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.904 -4.913 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.410 -5.166 -0.195 1.00 0.00 H new ATOM 391 N VAL A 29 -0.040 -3.180 0.143 1.00 0.00 N ATOM 392 CA VAL A 29 0.280 -2.202 1.176 1.00 0.00 C ATOM 393 C VAL A 29 1.351 -1.228 0.697 1.00 0.00 C ATOM 394 O VAL A 29 1.177 -0.012 0.774 1.00 0.00 O ATOM 395 CB VAL A 29 0.765 -2.887 2.467 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.157 -1.849 3.508 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.307 -3.819 3.010 1.00 0.00 C ATOM 0 H VAL A 29 0.170 -4.145 0.397 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.638 -1.653 1.388 1.00 0.00 H new ATOM 0 HB VAL A 29 1.647 -3.482 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.497 -2.352 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.960 -1.226 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.295 -1.225 3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.053 -4.295 3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.209 -3.247 3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.534 -4.584 2.267 1.00 0.00 H new ATOM 407 N GLN A 30 2.459 -1.772 0.202 1.00 0.00 N ATOM 408 CA GLN A 30 3.559 -0.950 -0.289 1.00 0.00 C ATOM 409 C GLN A 30 3.102 -0.061 -1.441 1.00 0.00 C ATOM 410 O GLN A 30 3.714 0.969 -1.724 1.00 0.00 O ATOM 411 CB GLN A 30 4.721 -1.835 -0.743 1.00 0.00 C ATOM 412 CG GLN A 30 5.276 -2.723 0.359 1.00 0.00 C ATOM 413 CD GLN A 30 5.629 -1.945 1.612 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.785 -1.578 1.823 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.632 -1.690 2.451 1.00 0.00 N ATOM 0 H GLN A 30 2.618 -2.777 0.131 1.00 0.00 H new ATOM 0 HA GLN A 30 3.895 -0.311 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.388 -2.462 -1.570 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.521 -1.202 -1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.542 -3.490 0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.164 -3.238 -0.007 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.689 -2.014 2.236 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.809 -1.171 3.311 1.00 0.00 H new ATOM 424 N HIS A 31 2.022 -0.465 -2.102 1.00 0.00 N ATOM 425 CA HIS A 31 1.482 0.296 -3.223 1.00 0.00 C ATOM 426 C HIS A 31 0.570 1.415 -2.731 1.00 0.00 C ATOM 427 O HIS A 31 0.336 2.396 -3.439 1.00 0.00 O ATOM 428 CB HIS A 31 0.713 -0.626 -4.169 1.00 0.00 C ATOM 429 CG HIS A 31 -0.415 0.054 -4.883 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.245 0.770 -6.049 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.735 0.122 -4.590 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.412 1.251 -6.441 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.332 0.872 -5.573 1.00 0.00 N ATOM 0 H HIS A 31 1.504 -1.315 -1.881 1.00 0.00 H new ATOM 0 HA HIS A 31 2.317 0.743 -3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.404 -1.035 -4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.317 -1.468 -3.601 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.642 0.907 -6.533 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.227 -0.330 -3.741 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.584 1.852 -7.322 1.00 0.00 H new ATOM 441 N HIS A 32 0.056 1.262 -1.515 1.00 0.00 N ATOM 442 CA HIS A 32 -0.832 2.260 -0.928 1.00 0.00 C ATOM 443 C HIS A 32 -0.077 3.553 -0.635 1.00 0.00 C ATOM 444 O HIS A 32 -0.663 4.537 -0.183 1.00 0.00 O ATOM 445 CB HIS A 32 -1.461 1.721 0.357 1.00 0.00 C ATOM 446 CG HIS A 32 -2.727 0.953 0.127 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.735 1.395 -0.703 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.143 -0.235 0.624 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.718 0.512 -0.706 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.384 -0.487 0.091 1.00 0.00 N ATOM 0 H HIS A 32 0.239 0.457 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.622 2.476 -1.647 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.741 1.077 0.862 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.668 2.555 1.028 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.601 -0.867 1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.638 0.593 -1.265 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.954 -1.311 0.280 1.00 0.00 H new ATOM 458 N SER A 33 1.227 3.543 -0.895 1.00 0.00 N ATOM 459 CA SER A 33 2.063 4.714 -0.655 1.00 0.00 C ATOM 460 C SER A 33 2.597 5.279 -1.967 1.00 0.00 C ATOM 461 O SER A 33 3.500 6.115 -1.975 1.00 0.00 O ATOM 462 CB SER A 33 3.228 4.354 0.270 1.00 0.00 C ATOM 463 OG SER A 33 3.683 5.491 0.983 1.00 0.00 O ATOM 0 H SER A 33 1.727 2.738 -1.272 1.00 0.00 H new ATOM 0 HA SER A 33 1.449 5.476 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.914 3.582 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.047 3.937 -0.316 1.00 0.00 H new ATOM 0 HG SER A 33 3.839 6.229 0.357 1.00 0.00 H new ATOM 469 N VAL A 34 2.030 4.816 -3.077 1.00 0.00 N ATOM 470 CA VAL A 34 2.447 5.275 -4.397 1.00 0.00 C ATOM 471 C VAL A 34 1.675 6.521 -4.815 1.00 0.00 C ATOM 472 O VAL A 34 2.093 7.252 -5.714 1.00 0.00 O ATOM 473 CB VAL A 34 2.247 4.180 -5.461 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.714 2.831 -4.934 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.790 4.117 -5.893 1.00 0.00 C ATOM 0 H VAL A 34 1.281 4.124 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 34 3.508 5.515 -4.328 1.00 0.00 H new ATOM 0 HB VAL A 34 2.850 4.431 -6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.565 2.070 -5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.772 2.887 -4.679 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.140 2.569 -4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.667 3.338 -6.645 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.164 3.890 -5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.493 5.078 -6.314 1.00 0.00 H new ATOM 485 N HIS A 35 0.545 6.759 -4.156 1.00 0.00 N ATOM 486 CA HIS A 35 -0.286 7.919 -4.458 1.00 0.00 C ATOM 487 C HIS A 35 0.080 9.098 -3.562 1.00 0.00 C ATOM 488 O HIS A 35 0.450 10.167 -4.047 1.00 0.00 O ATOM 489 CB HIS A 35 -1.765 7.572 -4.284 1.00 0.00 C ATOM 490 CG HIS A 35 -2.129 6.219 -4.815 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.087 5.900 -6.156 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.542 5.099 -4.176 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.460 4.643 -6.319 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.741 4.135 -5.133 1.00 0.00 N ATOM 0 H HIS A 35 0.184 6.164 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.106 8.204 -5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.018 7.618 -3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.369 8.326 -4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.811 6.535 -6.905 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.688 4.985 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.524 4.120 -7.262 1.00 0.00 H new ATOM 502 N SER A 36 -0.026 8.896 -2.253 1.00 0.00 N ATOM 503 CA SER A 36 0.289 9.944 -1.289 1.00 0.00 C ATOM 504 C SER A 36 1.634 10.590 -1.610 1.00 0.00 C ATOM 505 O SER A 36 2.688 9.990 -1.407 1.00 0.00 O ATOM 506 CB SER A 36 0.312 9.372 0.130 1.00 0.00 C ATOM 507 OG SER A 36 -1.001 9.103 0.592 1.00 0.00 O ATOM 0 H SER A 36 -0.328 8.016 -1.835 1.00 0.00 H new ATOM 0 HA SER A 36 -0.487 10.707 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.902 8.456 0.147 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.800 10.078 0.802 1.00 0.00 H new ATOM 0 HG SER A 36 -0.960 8.737 1.500 1.00 0.00 H new ATOM 513 N GLY A 37 1.587 11.820 -2.114 1.00 0.00 N ATOM 514 CA GLY A 37 2.806 12.528 -2.456 1.00 0.00 C ATOM 515 C GLY A 37 2.592 13.557 -3.549 1.00 0.00 C ATOM 516 O GLY A 37 2.543 14.757 -3.279 1.00 0.00 O ATOM 0 H GLY A 37 0.726 12.338 -2.291 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.197 13.023 -1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.561 11.811 -2.779 1.00 0.00 H new ATOM 520 N GLU A 38 2.467 13.087 -4.786 1.00 0.00 N ATOM 521 CA GLU A 38 2.260 13.976 -5.923 1.00 0.00 C ATOM 522 C GLU A 38 0.895 13.734 -6.561 1.00 0.00 C ATOM 523 O GLU A 38 0.369 12.622 -6.524 1.00 0.00 O ATOM 524 CB GLU A 38 3.364 13.776 -6.963 1.00 0.00 C ATOM 525 CG GLU A 38 3.618 15.002 -7.824 1.00 0.00 C ATOM 526 CD GLU A 38 4.341 16.103 -7.073 1.00 0.00 C ATOM 527 OE1 GLU A 38 3.815 16.559 -6.037 1.00 0.00 O ATOM 528 OE2 GLU A 38 5.434 16.508 -7.523 1.00 0.00 O ATOM 0 H GLU A 38 2.505 12.096 -5.026 1.00 0.00 H new ATOM 0 HA GLU A 38 2.295 15.003 -5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.288 13.503 -6.452 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.097 12.939 -7.608 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.207 14.714 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.667 15.384 -8.195 1.00 0.00 H new ATOM 535 N ARG A 39 0.327 14.784 -7.146 1.00 0.00 N ATOM 536 CA ARG A 39 -0.976 14.687 -7.791 1.00 0.00 C ATOM 537 C ARG A 39 -1.129 13.350 -8.510 1.00 0.00 C ATOM 538 O ARG A 39 -0.248 12.910 -9.249 1.00 0.00 O ATOM 539 CB ARG A 39 -1.165 15.836 -8.783 1.00 0.00 C ATOM 540 CG ARG A 39 -2.621 16.124 -9.112 1.00 0.00 C ATOM 541 CD ARG A 39 -3.159 15.156 -10.154 1.00 0.00 C ATOM 542 NE ARG A 39 -4.263 15.731 -10.917 1.00 0.00 N ATOM 543 CZ ARG A 39 -5.518 15.762 -10.484 1.00 0.00 C ATOM 544 NH1 ARG A 39 -5.827 15.254 -9.299 1.00 0.00 N ATOM 545 NH2 ARG A 39 -6.468 16.303 -11.236 1.00 0.00 N ATOM 0 H ARG A 39 0.749 15.712 -7.186 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.741 14.754 -7.018 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.709 16.737 -8.373 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.633 15.600 -9.705 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.221 16.054 -8.205 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.717 17.146 -9.479 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.356 14.874 -10.835 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.495 14.243 -9.662 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.059 16.131 -11.833 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.100 14.838 -8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.792 15.279 -8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.235 16.696 -12.148 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.432 16.326 -10.902 1.00 0.00 H new ATOM 559 N PRO A 40 -2.274 12.687 -8.289 1.00 0.00 N ATOM 560 CA PRO A 40 -2.569 11.390 -8.906 1.00 0.00 C ATOM 561 C PRO A 40 -2.811 11.505 -10.407 1.00 0.00 C ATOM 562 O PRO A 40 -3.485 12.426 -10.869 1.00 0.00 O ATOM 563 CB PRO A 40 -3.846 10.940 -8.192 1.00 0.00 C ATOM 564 CG PRO A 40 -4.491 12.203 -7.737 1.00 0.00 C ATOM 565 CD PRO A 40 -3.368 13.151 -7.420 1.00 0.00 C ATOM 0 HA PRO A 40 -1.739 10.691 -8.804 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.499 10.382 -8.863 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.619 10.286 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.139 12.611 -8.512 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.114 12.029 -6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.641 14.184 -7.635 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.091 13.107 -6.367 1.00 0.00 H new ATOM 573 N SER A 41 -2.257 10.564 -11.165 1.00 0.00 N ATOM 574 CA SER A 41 -2.410 10.561 -12.615 1.00 0.00 C ATOM 575 C SER A 41 -3.730 9.913 -13.021 1.00 0.00 C ATOM 576 O SER A 41 -3.781 8.725 -13.336 1.00 0.00 O ATOM 577 CB SER A 41 -1.243 9.821 -13.271 1.00 0.00 C ATOM 578 OG SER A 41 -0.013 10.474 -13.009 1.00 0.00 O ATOM 0 H SER A 41 -1.698 9.794 -10.799 1.00 0.00 H new ATOM 0 HA SER A 41 -2.413 11.596 -12.957 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.202 8.798 -12.898 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.405 9.762 -14.347 1.00 0.00 H new ATOM 0 HG SER A 41 0.717 9.980 -13.438 1.00 0.00 H new ATOM 584 N GLY A 42 -4.799 10.705 -13.011 1.00 0.00 N ATOM 585 CA GLY A 42 -6.105 10.192 -13.379 1.00 0.00 C ATOM 586 C GLY A 42 -6.088 9.459 -14.706 1.00 0.00 C ATOM 587 O GLY A 42 -6.228 8.237 -14.766 1.00 0.00 O ATOM 0 H GLY A 42 -4.783 11.692 -12.755 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.460 9.518 -12.600 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.814 11.018 -13.433 1.00 0.00 H new ATOM 591 N PRO A 43 -5.913 10.213 -15.801 1.00 0.00 N ATOM 592 CA PRO A 43 -5.874 9.649 -17.153 1.00 0.00 C ATOM 593 C PRO A 43 -4.616 8.824 -17.401 1.00 0.00 C ATOM 594 O PRO A 43 -3.585 9.355 -17.812 1.00 0.00 O ATOM 595 CB PRO A 43 -5.889 10.886 -18.055 1.00 0.00 C ATOM 596 CG PRO A 43 -5.314 11.973 -17.215 1.00 0.00 C ATOM 597 CD PRO A 43 -5.739 11.675 -15.803 1.00 0.00 C ATOM 0 HA PRO A 43 -6.703 8.964 -17.332 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.297 10.726 -18.956 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.901 11.128 -18.378 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.227 11.997 -17.298 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.680 12.949 -17.535 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.986 11.991 -15.081 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.664 12.190 -15.544 1.00 0.00 H new ATOM 605 N SER A 44 -4.709 7.522 -17.149 1.00 0.00 N ATOM 606 CA SER A 44 -3.576 6.624 -17.342 1.00 0.00 C ATOM 607 C SER A 44 -3.326 6.376 -18.827 1.00 0.00 C ATOM 608 O SER A 44 -2.201 6.512 -19.309 1.00 0.00 O ATOM 609 CB SER A 44 -3.825 5.294 -16.627 1.00 0.00 C ATOM 610 OG SER A 44 -2.626 4.549 -16.505 1.00 0.00 O ATOM 0 H SER A 44 -5.556 7.066 -16.811 1.00 0.00 H new ATOM 0 HA SER A 44 -2.692 7.098 -16.916 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.243 5.482 -15.638 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.563 4.713 -17.180 1.00 0.00 H new ATOM 0 HG SER A 44 -2.811 3.705 -16.043 1.00 0.00 H new ATOM 616 N SER A 45 -4.383 6.012 -19.546 1.00 0.00 N ATOM 617 CA SER A 45 -4.278 5.742 -20.975 1.00 0.00 C ATOM 618 C SER A 45 -4.278 7.041 -21.775 1.00 0.00 C ATOM 619 O SER A 45 -5.332 7.607 -22.062 1.00 0.00 O ATOM 620 CB SER A 45 -5.433 4.848 -21.432 1.00 0.00 C ATOM 621 OG SER A 45 -5.138 4.227 -22.672 1.00 0.00 O ATOM 0 H SER A 45 -5.321 5.897 -19.163 1.00 0.00 H new ATOM 0 HA SER A 45 -3.335 5.226 -21.154 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.628 4.086 -20.677 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.342 5.442 -21.527 1.00 0.00 H new ATOM 0 HG SER A 45 -5.891 3.660 -22.941 1.00 0.00 H new ATOM 627 N GLY A 46 -3.086 7.508 -22.133 1.00 0.00 N ATOM 628 CA GLY A 46 -2.969 8.737 -22.896 1.00 0.00 C ATOM 629 C GLY A 46 -1.527 9.104 -23.188 1.00 0.00 C ATOM 630 O GLY A 46 -1.238 9.568 -24.290 1.00 0.00 O ATOM 0 H GLY A 46 -2.199 7.057 -21.908 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.511 8.630 -23.836 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.443 9.549 -22.345 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.719 2.447 -5.539 1.00 0.00 ZN