USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 303 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 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 144:sc= -0.393 (180deg=-2.24!) USER MOD Set 1.2: A 26 TYR OH : rot 150:sc= 0 USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.064 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.369 USER MOD Single : A 8 SER OG : rot 64:sc= 1.16 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -60:sc= -0.894 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.874 X(o=-0.87,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.021) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 62.883 -24.303 -9.839 1.00 0.00 N ATOM 2 CA MET A 4 62.803 -22.830 -10.039 1.00 0.00 C ATOM 3 C MET A 4 64.124 -22.155 -9.680 1.00 0.00 C ATOM 4 O MET A 4 64.418 -21.936 -8.507 1.00 0.00 O ATOM 5 CB MET A 4 61.681 -22.284 -9.154 1.00 0.00 C ATOM 6 CG MET A 4 61.049 -21.004 -9.678 1.00 0.00 C ATOM 7 SD MET A 4 59.445 -20.678 -8.924 1.00 0.00 S ATOM 8 CE MET A 4 58.577 -19.900 -10.282 1.00 0.00 C ATOM 0 HA MET A 4 62.597 -22.619 -11.088 1.00 0.00 H new ATOM 0 HB2 MET A 4 60.907 -23.045 -9.055 1.00 0.00 H new ATOM 0 HB3 MET A 4 62.077 -22.100 -8.155 1.00 0.00 H new ATOM 0 HG2 MET A 4 61.717 -20.165 -9.484 1.00 0.00 H new ATOM 0 HG3 MET A 4 60.932 -21.075 -10.759 1.00 0.00 H new ATOM 0 HE1 MET A 4 57.566 -19.640 -9.967 1.00 0.00 H new ATOM 0 HE2 MET A 4 59.107 -18.996 -10.582 1.00 0.00 H new ATOM 0 HE3 MET A 4 58.528 -20.589 -11.125 1.00 0.00 H new ATOM 18 N THR A 5 64.914 -21.818 -10.695 1.00 0.00 N ATOM 19 CA THR A 5 66.197 -21.158 -10.468 1.00 0.00 C ATOM 20 C THR A 5 66.021 -19.649 -10.389 1.00 0.00 C ATOM 21 O THR A 5 65.220 -19.069 -11.123 1.00 0.00 O ATOM 22 CB THR A 5 67.199 -21.496 -11.576 1.00 0.00 C ATOM 23 OG1 THR A 5 66.536 -21.961 -12.734 1.00 0.00 O ATOM 24 CG2 THR A 5 68.217 -22.544 -11.175 1.00 0.00 C ATOM 0 H THR A 5 64.692 -21.989 -11.676 1.00 0.00 H new ATOM 0 HA THR A 5 66.587 -21.525 -9.519 1.00 0.00 H new ATOM 0 HB THR A 5 67.726 -20.562 -11.773 1.00 0.00 H new ATOM 0 HG1 THR A 5 67.196 -22.169 -13.428 1.00 0.00 H new ATOM 0 HG21 THR A 5 68.893 -22.732 -12.009 1.00 0.00 H new ATOM 0 HG22 THR A 5 68.788 -22.187 -10.318 1.00 0.00 H new ATOM 0 HG23 THR A 5 67.703 -23.468 -10.909 1.00 0.00 H new ATOM 32 N THR A 6 66.777 -19.018 -9.499 1.00 0.00 N ATOM 33 CA THR A 6 66.712 -17.574 -9.330 1.00 0.00 C ATOM 34 C THR A 6 67.631 -16.877 -10.323 1.00 0.00 C ATOM 35 O THR A 6 68.744 -17.337 -10.583 1.00 0.00 O ATOM 36 CB THR A 6 67.097 -17.195 -7.902 1.00 0.00 C ATOM 37 OG1 THR A 6 68.492 -17.350 -7.689 1.00 0.00 O ATOM 38 CG2 THR A 6 66.379 -18.023 -6.861 1.00 0.00 C ATOM 0 H THR A 6 67.442 -19.485 -8.883 1.00 0.00 H new ATOM 0 HA THR A 6 65.689 -17.249 -9.519 1.00 0.00 H new ATOM 0 HB THR A 6 66.802 -16.151 -7.791 1.00 0.00 H new ATOM 0 HG1 THR A 6 68.712 -17.099 -6.768 1.00 0.00 H new ATOM 0 HG21 THR A 6 66.693 -17.708 -5.866 1.00 0.00 H new ATOM 0 HG22 THR A 6 65.303 -17.883 -6.963 1.00 0.00 H new ATOM 0 HG23 THR A 6 66.623 -19.076 -7.002 1.00 0.00 H new ATOM 46 N SER A 7 67.160 -15.767 -10.873 1.00 0.00 N ATOM 47 CA SER A 7 67.941 -15.008 -11.839 1.00 0.00 C ATOM 48 C SER A 7 67.475 -13.560 -11.872 1.00 0.00 C ATOM 49 O SER A 7 68.270 -12.638 -11.694 1.00 0.00 O ATOM 50 CB SER A 7 67.821 -15.634 -13.229 1.00 0.00 C ATOM 51 OG SER A 7 68.166 -17.009 -13.201 1.00 0.00 O ATOM 0 H SER A 7 66.242 -15.372 -10.667 1.00 0.00 H new ATOM 0 HA SER A 7 68.988 -15.032 -11.536 1.00 0.00 H new ATOM 0 HB2 SER A 7 66.801 -15.519 -13.596 1.00 0.00 H new ATOM 0 HB3 SER A 7 68.472 -15.107 -13.926 1.00 0.00 H new ATOM 0 HG SER A 7 68.080 -17.386 -14.101 1.00 0.00 H new ATOM 57 N SER A 8 66.173 -13.373 -12.078 1.00 0.00 N ATOM 58 CA SER A 8 65.583 -12.040 -12.116 1.00 0.00 C ATOM 59 C SER A 8 65.046 -11.653 -10.742 1.00 0.00 C ATOM 60 O SER A 8 63.923 -11.162 -10.618 1.00 0.00 O ATOM 61 CB SER A 8 64.454 -11.985 -13.149 1.00 0.00 C ATOM 62 OG SER A 8 63.240 -12.482 -12.610 1.00 0.00 O ATOM 0 H SER A 8 65.506 -14.131 -12.221 1.00 0.00 H new ATOM 0 HA SER A 8 66.360 -11.331 -12.402 1.00 0.00 H new ATOM 0 HB2 SER A 8 64.313 -10.957 -13.483 1.00 0.00 H new ATOM 0 HB3 SER A 8 64.732 -12.569 -14.026 1.00 0.00 H new ATOM 0 HG SER A 8 62.952 -11.908 -11.869 1.00 0.00 H new ATOM 68 N ARG A 9 65.850 -11.880 -9.711 1.00 0.00 N ATOM 69 CA ARG A 9 65.449 -11.550 -8.350 1.00 0.00 C ATOM 70 C ARG A 9 65.186 -10.058 -8.220 1.00 0.00 C ATOM 71 O ARG A 9 65.343 -9.300 -9.181 1.00 0.00 O ATOM 72 CB ARG A 9 66.532 -11.975 -7.353 1.00 0.00 C ATOM 73 CG ARG A 9 65.975 -12.470 -6.028 1.00 0.00 C ATOM 74 CD ARG A 9 66.605 -11.751 -4.843 1.00 0.00 C ATOM 75 NE ARG A 9 67.165 -12.691 -3.874 1.00 0.00 N ATOM 76 CZ ARG A 9 68.307 -13.354 -4.057 1.00 0.00 C ATOM 77 NH1 ARG A 9 69.015 -13.179 -5.167 1.00 0.00 N ATOM 78 NH2 ARG A 9 68.741 -14.192 -3.125 1.00 0.00 N ATOM 0 H ARG A 9 66.781 -12.290 -9.791 1.00 0.00 H new ATOM 0 HA ARG A 9 64.530 -12.092 -8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 9 67.138 -12.763 -7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 9 67.195 -11.130 -7.167 1.00 0.00 H new ATOM 0 HG2 ARG A 9 64.895 -12.322 -6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 9 66.151 -13.542 -5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 9 67.390 -11.084 -5.198 1.00 0.00 H new ATOM 0 HD3 ARG A 9 65.855 -11.129 -4.355 1.00 0.00 H new ATOM 0 HE ARG A 9 66.652 -12.849 -3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 9 68.686 -12.534 -5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 9 69.888 -13.689 -5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 9 68.201 -14.328 -2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 9 69.614 -14.700 -3.263 1.00 0.00 H new ATOM 92 N TYR A 10 64.795 -9.639 -7.024 1.00 0.00 N ATOM 93 CA TYR A 10 64.516 -8.245 -6.755 1.00 0.00 C ATOM 94 C TYR A 10 65.811 -7.453 -6.637 1.00 0.00 C ATOM 95 O TYR A 10 66.868 -7.908 -7.074 1.00 0.00 O ATOM 96 CB TYR A 10 63.680 -8.149 -5.485 1.00 0.00 C ATOM 97 CG TYR A 10 62.203 -8.157 -5.767 1.00 0.00 C ATOM 98 CD1 TYR A 10 61.649 -9.177 -6.523 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.367 -7.155 -5.297 1.00 0.00 C ATOM 100 CE1 TYR A 10 60.298 -9.201 -6.805 1.00 0.00 C ATOM 101 CE2 TYR A 10 60.015 -7.168 -5.574 1.00 0.00 C ATOM 102 CZ TYR A 10 59.484 -8.194 -6.328 1.00 0.00 C ATOM 103 OH TYR A 10 58.136 -8.217 -6.609 1.00 0.00 O ATOM 0 H TYR A 10 64.665 -10.255 -6.222 1.00 0.00 H new ATOM 0 HA TYR A 10 63.952 -7.812 -7.581 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.926 -8.983 -4.828 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.940 -7.235 -4.951 1.00 0.00 H new ATOM 0 HD1 TYR A 10 62.284 -9.966 -6.898 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.781 -6.352 -4.705 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.881 -10.003 -7.395 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.377 -6.380 -5.203 1.00 0.00 H new ATOM 0 HH TYR A 10 57.703 -7.439 -6.200 1.00 0.00 H new ATOM 113 N LYS A 11 65.718 -6.259 -6.078 1.00 0.00 N ATOM 114 CA LYS A 11 66.871 -5.391 -5.937 1.00 0.00 C ATOM 115 C LYS A 11 67.885 -5.963 -4.957 1.00 0.00 C ATOM 116 O LYS A 11 67.862 -7.152 -4.637 1.00 0.00 O ATOM 117 CB LYS A 11 66.441 -3.981 -5.509 1.00 0.00 C ATOM 118 CG LYS A 11 65.071 -3.560 -6.023 1.00 0.00 C ATOM 119 CD LYS A 11 64.788 -2.095 -5.713 1.00 0.00 C ATOM 120 CE LYS A 11 64.440 -1.296 -6.962 1.00 0.00 C ATOM 121 NZ LYS A 11 65.302 -0.091 -7.105 1.00 0.00 N ATOM 0 H LYS A 11 64.850 -5.868 -5.713 1.00 0.00 H new ATOM 0 HA LYS A 11 67.354 -5.325 -6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.439 -3.929 -4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.184 -3.265 -5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.019 -3.723 -7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.302 -4.185 -5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 11 63.965 -2.029 -5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 11 65.661 -1.652 -5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 11 64.552 -1.930 -7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.394 -0.992 -6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 65.505 0.073 -8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 64.810 0.736 -6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 66.194 -0.240 -6.592 1.00 0.00 H new ATOM 135 N THR A 12 68.790 -5.110 -4.511 1.00 0.00 N ATOM 136 CA THR A 12 69.845 -5.521 -3.588 1.00 0.00 C ATOM 137 C THR A 12 70.056 -4.495 -2.475 1.00 0.00 C ATOM 138 O THR A 12 71.178 -4.298 -2.010 1.00 0.00 O ATOM 139 CB THR A 12 71.147 -5.706 -4.358 1.00 0.00 C ATOM 140 OG1 THR A 12 72.212 -6.020 -3.472 1.00 0.00 O ATOM 141 CG2 THR A 12 71.535 -4.471 -5.153 1.00 0.00 C ATOM 0 H THR A 12 68.819 -4.124 -4.771 1.00 0.00 H new ATOM 0 HA THR A 12 69.540 -6.460 -3.126 1.00 0.00 H new ATOM 0 HB THR A 12 70.974 -6.526 -5.055 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.327 -5.291 -2.828 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.470 -4.658 -5.682 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.750 -4.240 -5.873 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.664 -3.627 -4.475 1.00 0.00 H new ATOM 149 N GLU A 13 68.988 -3.814 -2.085 1.00 0.00 N ATOM 150 CA GLU A 13 69.067 -2.797 -1.063 1.00 0.00 C ATOM 151 C GLU A 13 68.112 -3.088 0.101 1.00 0.00 C ATOM 152 O GLU A 13 67.549 -4.176 0.190 1.00 0.00 O ATOM 153 CB GLU A 13 68.764 -1.444 -1.683 1.00 0.00 C ATOM 154 CG GLU A 13 70.001 -0.596 -1.920 1.00 0.00 C ATOM 155 CD GLU A 13 69.917 0.226 -3.193 1.00 0.00 C ATOM 156 OE1 GLU A 13 70.282 -0.302 -4.266 1.00 0.00 O ATOM 157 OE2 GLU A 13 69.490 1.396 -3.118 1.00 0.00 O ATOM 0 H GLU A 13 68.053 -3.954 -2.468 1.00 0.00 H new ATOM 0 HA GLU A 13 70.077 -2.793 -0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.249 -1.595 -2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.079 -0.900 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.146 0.072 -1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.876 -1.244 -1.969 1.00 0.00 H new ATOM 164 N LEU A 14 67.952 -2.123 1.011 1.00 0.00 N ATOM 165 CA LEU A 14 67.081 -2.306 2.169 1.00 0.00 C ATOM 166 C LEU A 14 66.841 -1.007 2.937 1.00 0.00 C ATOM 167 O LEU A 14 67.635 -0.069 2.870 1.00 0.00 O ATOM 168 CB LEU A 14 67.674 -3.343 3.130 1.00 0.00 C ATOM 169 CG LEU A 14 69.207 -3.355 3.286 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.842 -4.300 2.278 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.805 -1.955 3.170 1.00 0.00 C ATOM 0 H LEU A 14 68.412 -1.214 0.967 1.00 0.00 H new ATOM 0 HA LEU A 14 66.124 -2.652 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.234 -3.183 4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.359 -4.332 2.797 1.00 0.00 H new ATOM 0 HG LEU A 14 69.429 -3.717 4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.925 -4.294 2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.464 -5.310 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.593 -3.975 1.268 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.887 -2.011 3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.566 -1.537 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.389 -1.316 3.949 1.00 0.00 H new ATOM 183 N CYS A 15 65.743 -0.976 3.684 1.00 0.00 N ATOM 184 CA CYS A 15 65.393 0.180 4.484 1.00 0.00 C ATOM 185 C CYS A 15 66.289 0.229 5.723 1.00 0.00 C ATOM 186 O CYS A 15 65.904 -0.236 6.793 1.00 0.00 O ATOM 187 CB CYS A 15 63.900 0.122 4.880 1.00 0.00 C ATOM 188 SG CYS A 15 63.196 1.691 5.510 1.00 0.00 S ATOM 0 H CYS A 15 65.079 -1.747 3.749 1.00 0.00 H new ATOM 0 HA CYS A 15 65.550 1.089 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.323 -0.193 4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.773 -0.646 5.643 1.00 0.00 H new ATOM 193 N ARG A 16 67.497 0.781 5.567 1.00 0.00 N ATOM 194 CA ARG A 16 68.449 0.857 6.656 1.00 0.00 C ATOM 195 C ARG A 16 68.083 1.938 7.677 1.00 0.00 C ATOM 196 O ARG A 16 67.234 1.725 8.542 1.00 0.00 O ATOM 197 CB ARG A 16 69.851 1.099 6.082 1.00 0.00 C ATOM 198 CG ARG A 16 70.647 -0.179 5.912 1.00 0.00 C ATOM 199 CD ARG A 16 71.236 -0.651 7.229 1.00 0.00 C ATOM 200 NE ARG A 16 72.696 -0.674 7.202 1.00 0.00 N ATOM 201 CZ ARG A 16 73.442 -1.288 8.119 1.00 0.00 C ATOM 202 NH1 ARG A 16 72.866 -1.931 9.127 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.765 -1.261 8.026 1.00 0.00 N ATOM 0 H ARG A 16 67.830 1.180 4.689 1.00 0.00 H new ATOM 0 HA ARG A 16 68.428 -0.091 7.193 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.762 1.597 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.396 1.776 6.740 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.003 -0.957 5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.449 -0.016 5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.899 0.005 8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 16 70.862 -1.650 7.455 1.00 0.00 H new ATOM 0 HE ARG A 16 73.171 -0.193 6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 16 71.849 -1.956 9.201 1.00 0.00 H new ATOM 0 HH12 ARG A 16 73.440 -2.400 9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.212 -0.770 7.252 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.335 -1.731 8.729 1.00 0.00 H new ATOM 217 N THR A 17 68.735 3.099 7.572 1.00 0.00 N ATOM 218 CA THR A 17 68.489 4.214 8.472 1.00 0.00 C ATOM 219 C THR A 17 67.178 4.895 8.110 1.00 0.00 C ATOM 220 O THR A 17 66.548 5.566 8.925 1.00 0.00 O ATOM 221 CB THR A 17 69.628 5.227 8.388 1.00 0.00 C ATOM 222 OG1 THR A 17 69.438 6.267 9.328 1.00 0.00 O ATOM 223 CG2 THR A 17 69.758 5.864 7.020 1.00 0.00 C ATOM 0 H THR A 17 69.444 3.286 6.862 1.00 0.00 H new ATOM 0 HA THR A 17 68.429 3.830 9.490 1.00 0.00 H new ATOM 0 HB THR A 17 70.537 4.664 8.598 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.177 6.907 9.262 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.585 6.574 7.026 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.949 5.091 6.275 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.834 6.386 6.772 1.00 0.00 H new ATOM 231 N TYR A 18 66.797 4.698 6.866 1.00 0.00 N ATOM 232 CA TYR A 18 65.594 5.247 6.301 1.00 0.00 C ATOM 233 C TYR A 18 64.374 4.940 7.163 1.00 0.00 C ATOM 234 O TYR A 18 63.540 5.810 7.416 1.00 0.00 O ATOM 235 CB TYR A 18 65.439 4.600 4.949 1.00 0.00 C ATOM 236 CG TYR A 18 66.371 5.144 3.893 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.701 5.440 4.163 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.902 5.377 2.620 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.528 5.944 3.181 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.717 5.884 1.636 1.00 0.00 C ATOM 241 CZ TYR A 18 68.030 6.164 1.917 1.00 0.00 C ATOM 242 OH TYR A 18 68.850 6.672 0.932 1.00 0.00 O ATOM 0 H TYR A 18 67.334 4.135 6.206 1.00 0.00 H new ATOM 0 HA TYR A 18 65.665 6.333 6.236 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.608 3.528 5.050 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.411 4.730 4.612 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.093 5.273 5.155 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.870 5.156 2.389 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.562 6.165 3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.325 6.061 0.645 1.00 0.00 H new ATOM 0 HH TYR A 18 68.342 6.766 0.099 1.00 0.00 H new ATOM 252 N SER A 19 64.278 3.688 7.599 1.00 0.00 N ATOM 253 CA SER A 19 63.168 3.224 8.425 1.00 0.00 C ATOM 254 C SER A 19 62.901 4.150 9.610 1.00 0.00 C ATOM 255 O SER A 19 61.832 4.097 10.216 1.00 0.00 O ATOM 256 CB SER A 19 63.456 1.806 8.928 1.00 0.00 C ATOM 257 OG SER A 19 62.388 1.302 9.716 1.00 0.00 O ATOM 0 H SER A 19 64.968 2.966 7.390 1.00 0.00 H new ATOM 0 HA SER A 19 62.273 3.226 7.803 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.624 1.145 8.078 1.00 0.00 H new ATOM 0 HB3 SER A 19 64.373 1.808 9.517 1.00 0.00 H new ATOM 0 HG SER A 19 62.604 0.395 10.019 1.00 0.00 H new ATOM 263 N GLU A 20 63.867 4.998 9.930 1.00 0.00 N ATOM 264 CA GLU A 20 63.727 5.933 11.036 1.00 0.00 C ATOM 265 C GLU A 20 63.379 7.317 10.521 1.00 0.00 C ATOM 266 O GLU A 20 63.792 8.335 11.077 1.00 0.00 O ATOM 267 CB GLU A 20 65.009 5.972 11.861 1.00 0.00 C ATOM 268 CG GLU A 20 64.778 5.537 13.289 1.00 0.00 C ATOM 269 CD GLU A 20 65.831 6.057 14.247 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.869 5.382 14.411 1.00 0.00 O ATOM 271 OE2 GLU A 20 65.615 7.137 14.837 1.00 0.00 O ATOM 0 H GLU A 20 64.758 5.058 9.438 1.00 0.00 H new ATOM 0 HA GLU A 20 62.914 5.594 11.678 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.756 5.324 11.401 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.415 6.983 11.852 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.797 5.884 13.614 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.762 4.448 13.333 1.00 0.00 H new ATOM 278 N SER A 21 62.610 7.330 9.448 1.00 0.00 N ATOM 279 CA SER A 21 62.172 8.573 8.811 1.00 0.00 C ATOM 280 C SER A 21 63.352 9.317 8.189 1.00 0.00 C ATOM 281 O SER A 21 63.250 10.500 7.874 1.00 0.00 O ATOM 282 CB SER A 21 61.476 9.479 9.830 1.00 0.00 C ATOM 283 OG SER A 21 60.399 10.189 9.237 1.00 0.00 O ATOM 0 H SER A 21 62.268 6.485 8.989 1.00 0.00 H new ATOM 0 HA SER A 21 61.469 8.311 8.021 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.105 8.878 10.660 1.00 0.00 H new ATOM 0 HB3 SER A 21 62.196 10.185 10.244 1.00 0.00 H new ATOM 0 HG SER A 21 59.972 10.758 9.911 1.00 0.00 H new ATOM 289 N GLY A 22 64.472 8.621 8.028 1.00 0.00 N ATOM 290 CA GLY A 22 65.655 9.230 7.469 1.00 0.00 C ATOM 291 C GLY A 22 65.529 9.595 6.006 1.00 0.00 C ATOM 292 O GLY A 22 66.335 10.370 5.496 1.00 0.00 O ATOM 0 H GLY A 22 64.577 7.638 8.278 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.891 10.129 8.038 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.495 8.546 7.591 1.00 0.00 H new ATOM 296 N ARG A 23 64.542 9.019 5.325 1.00 0.00 N ATOM 297 CA ARG A 23 64.337 9.279 3.900 1.00 0.00 C ATOM 298 C ARG A 23 63.248 8.399 3.296 1.00 0.00 C ATOM 299 O ARG A 23 62.158 8.860 2.963 1.00 0.00 O ATOM 300 CB ARG A 23 65.635 9.049 3.155 1.00 0.00 C ATOM 301 CG ARG A 23 65.646 9.613 1.750 1.00 0.00 C ATOM 302 CD ARG A 23 65.163 8.588 0.731 1.00 0.00 C ATOM 303 NE ARG A 23 63.961 9.048 0.050 1.00 0.00 N ATOM 304 CZ ARG A 23 63.968 9.917 -0.951 1.00 0.00 C ATOM 305 NH1 ARG A 23 65.116 10.368 -1.441 1.00 0.00 N ATOM 306 NH2 ARG A 23 62.824 10.328 -1.474 1.00 0.00 N ATOM 0 H ARG A 23 63.871 8.369 5.735 1.00 0.00 H new ATOM 0 HA ARG A 23 64.013 10.315 3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.452 9.496 3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.830 7.978 3.107 1.00 0.00 H new ATOM 0 HG2 ARG A 23 65.010 10.497 1.707 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.656 9.934 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.949 8.400 -0.000 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.961 7.641 1.232 1.00 0.00 H new ATOM 0 HE ARG A 23 63.062 8.680 0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.000 10.046 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 23 65.114 11.037 -2.211 1.00 0.00 H new ATOM 0 HH21 ARG A 23 61.940 9.976 -1.107 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.826 10.997 -2.244 1.00 0.00 H new ATOM 320 N CYS A 24 63.577 7.133 3.158 1.00 0.00 N ATOM 321 CA CYS A 24 62.687 6.138 2.576 1.00 0.00 C ATOM 322 C CYS A 24 62.443 6.465 1.107 1.00 0.00 C ATOM 323 O CYS A 24 61.414 7.046 0.741 1.00 0.00 O ATOM 324 CB CYS A 24 61.361 6.040 3.322 1.00 0.00 C ATOM 325 SG CYS A 24 61.311 4.818 4.685 1.00 0.00 S ATOM 0 H CYS A 24 64.479 6.756 3.448 1.00 0.00 H new ATOM 0 HA CYS A 24 63.175 5.167 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.120 7.022 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.578 5.791 2.605 1.00 0.00 H new ATOM 330 N ARG A 25 63.410 6.085 0.279 1.00 0.00 N ATOM 331 CA ARG A 25 63.366 6.317 -1.160 1.00 0.00 C ATOM 332 C ARG A 25 62.079 5.783 -1.798 1.00 0.00 C ATOM 333 O ARG A 25 61.717 6.173 -2.908 1.00 0.00 O ATOM 334 CB ARG A 25 64.606 5.684 -1.795 1.00 0.00 C ATOM 335 CG ARG A 25 64.731 5.916 -3.289 1.00 0.00 C ATOM 336 CD ARG A 25 65.318 7.286 -3.578 1.00 0.00 C ATOM 337 NE ARG A 25 66.778 7.261 -3.595 1.00 0.00 N ATOM 338 CZ ARG A 25 67.517 7.369 -4.698 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.938 7.518 -5.884 1.00 0.00 N ATOM 340 NH2 ARG A 25 68.839 7.335 -4.612 1.00 0.00 N ATOM 0 H ARG A 25 64.253 5.603 0.590 1.00 0.00 H new ATOM 0 HA ARG A 25 63.365 7.392 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.494 6.080 -1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.588 4.611 -1.606 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.363 5.145 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.751 5.830 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.950 7.643 -4.540 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.976 7.994 -2.823 1.00 0.00 H new ATOM 0 HE ARG A 25 67.263 7.154 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 25 65.921 7.550 -5.955 1.00 0.00 H new ATOM 0 HH12 ARG A 25 67.510 7.600 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.288 7.226 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 25 69.407 7.417 -5.455 1.00 0.00 H new ATOM 354 N TYR A 26 61.388 4.916 -1.076 1.00 0.00 N ATOM 355 CA TYR A 26 60.120 4.341 -1.515 1.00 0.00 C ATOM 356 C TYR A 26 59.199 4.208 -0.309 1.00 0.00 C ATOM 357 O TYR A 26 58.577 3.170 -0.103 1.00 0.00 O ATOM 358 CB TYR A 26 60.318 2.960 -2.150 1.00 0.00 C ATOM 359 CG TYR A 26 61.078 2.964 -3.462 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.834 3.930 -4.427 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.019 1.984 -3.740 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.511 3.922 -5.632 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.701 1.967 -4.940 1.00 0.00 C ATOM 364 CZ TYR A 26 62.443 2.937 -5.886 1.00 0.00 C ATOM 365 OH TYR A 26 63.121 2.925 -7.086 1.00 0.00 O ATOM 0 H TYR A 26 61.691 4.586 -0.160 1.00 0.00 H new ATOM 0 HA TYR A 26 59.684 5.000 -2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.848 2.323 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.340 2.508 -2.315 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.103 4.701 -4.234 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.222 1.220 -3.004 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.311 4.683 -6.371 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.433 1.198 -5.137 1.00 0.00 H new ATOM 0 HH TYR A 26 64.010 2.533 -6.956 1.00 0.00 H new ATOM 375 N GLY A 27 59.102 5.279 0.478 1.00 0.00 N ATOM 376 CA GLY A 27 58.268 5.263 1.671 1.00 0.00 C ATOM 377 C GLY A 27 56.982 4.474 1.500 1.00 0.00 C ATOM 378 O GLY A 27 56.241 4.667 0.537 1.00 0.00 O ATOM 0 H GLY A 27 59.588 6.160 0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.838 4.839 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.022 6.288 1.947 1.00 0.00 H new ATOM 382 N ALA A 28 56.742 3.557 2.437 1.00 0.00 N ATOM 383 CA ALA A 28 55.562 2.697 2.423 1.00 0.00 C ATOM 384 C ALA A 28 55.644 1.616 1.355 1.00 0.00 C ATOM 385 O ALA A 28 55.012 0.566 1.476 1.00 0.00 O ATOM 386 CB ALA A 28 54.291 3.519 2.244 1.00 0.00 C ATOM 0 H ALA A 28 57.363 3.390 3.229 1.00 0.00 H new ATOM 0 HA ALA A 28 55.528 2.197 3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.426 2.855 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.197 4.228 3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.339 4.062 1.300 1.00 0.00 H new ATOM 392 N LYS A 29 56.411 1.869 0.311 1.00 0.00 N ATOM 393 CA LYS A 29 56.559 0.931 -0.769 1.00 0.00 C ATOM 394 C LYS A 29 57.982 0.414 -0.874 1.00 0.00 C ATOM 395 O LYS A 29 58.324 -0.291 -1.825 1.00 0.00 O ATOM 396 CB LYS A 29 56.192 1.610 -2.076 1.00 0.00 C ATOM 397 CG LYS A 29 55.647 0.657 -3.107 1.00 0.00 C ATOM 398 CD LYS A 29 54.625 1.333 -4.001 1.00 0.00 C ATOM 399 CE LYS A 29 55.167 2.632 -4.575 1.00 0.00 C ATOM 400 NZ LYS A 29 54.083 3.480 -5.138 1.00 0.00 N ATOM 0 H LYS A 29 56.945 2.730 0.194 1.00 0.00 H new ATOM 0 HA LYS A 29 55.899 0.087 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.451 2.385 -1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.074 2.107 -2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.465 0.270 -3.715 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.188 -0.197 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.349 0.661 -4.814 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.718 1.535 -3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 29 55.692 3.183 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 29 55.896 2.409 -5.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 54.491 4.357 -5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 53.598 2.963 -5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.400 3.714 -4.389 1.00 0.00 H new ATOM 414 N CYS A 30 58.824 0.797 0.072 1.00 0.00 N ATOM 415 CA CYS A 30 60.215 0.403 0.020 1.00 0.00 C ATOM 416 C CYS A 30 60.435 -1.079 0.278 1.00 0.00 C ATOM 417 O CYS A 30 60.036 -1.623 1.307 1.00 0.00 O ATOM 418 CB CYS A 30 61.063 1.228 0.977 1.00 0.00 C ATOM 419 SG CYS A 30 60.418 1.347 2.680 1.00 0.00 S ATOM 0 H CYS A 30 58.569 1.373 0.874 1.00 0.00 H new ATOM 0 HA CYS A 30 60.533 0.600 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.064 0.798 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.164 2.235 0.572 1.00 0.00 H new ATOM 424 N GLN A 31 61.094 -1.710 -0.683 1.00 0.00 N ATOM 425 CA GLN A 31 61.428 -3.107 -0.629 1.00 0.00 C ATOM 426 C GLN A 31 62.941 -3.264 -0.590 1.00 0.00 C ATOM 427 O GLN A 31 63.467 -4.285 -0.146 1.00 0.00 O ATOM 428 CB GLN A 31 60.865 -3.825 -1.858 1.00 0.00 C ATOM 429 CG GLN A 31 60.675 -2.932 -3.081 1.00 0.00 C ATOM 430 CD GLN A 31 60.631 -3.719 -4.378 1.00 0.00 C ATOM 431 OE1 GLN A 31 59.572 -4.183 -4.806 1.00 0.00 O ATOM 432 NE2 GLN A 31 61.786 -3.865 -5.019 1.00 0.00 N ATOM 0 H GLN A 31 61.413 -1.247 -1.534 1.00 0.00 H new ATOM 0 HA GLN A 31 60.994 -3.547 0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.534 -4.644 -2.122 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.905 -4.269 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.750 -2.366 -2.972 1.00 0.00 H new ATOM 0 HG3 GLN A 31 61.488 -2.208 -3.127 1.00 0.00 H new ATOM 0 HE21 GLN A 31 62.640 -3.465 -4.630 1.00 0.00 H new ATOM 0 HE22 GLN A 31 61.819 -4.377 -5.900 1.00 0.00 H new ATOM 441 N PHE A 32 63.633 -2.231 -1.067 1.00 0.00 N ATOM 442 CA PHE A 32 65.089 -2.235 -1.113 1.00 0.00 C ATOM 443 C PHE A 32 65.665 -0.817 -1.223 1.00 0.00 C ATOM 444 O PHE A 32 66.054 -0.220 -0.221 1.00 0.00 O ATOM 445 CB PHE A 32 65.589 -3.065 -2.298 1.00 0.00 C ATOM 446 CG PHE A 32 65.238 -4.522 -2.247 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.003 -4.956 -2.692 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.154 -5.460 -1.798 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.685 -6.301 -2.690 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.842 -6.804 -1.788 1.00 0.00 C ATOM 451 CZ PHE A 32 64.607 -7.225 -2.235 1.00 0.00 C ATOM 0 H PHE A 32 63.204 -1.379 -1.428 1.00 0.00 H new ATOM 0 HA PHE A 32 65.431 -2.677 -0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.182 -2.641 -3.216 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.673 -2.970 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.279 -4.236 -3.045 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.124 -5.135 -1.452 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.719 -6.629 -3.043 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.563 -7.525 -1.431 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.360 -8.276 -2.230 1.00 0.00 H new ATOM 461 N ALA A 33 65.745 -0.309 -2.466 1.00 0.00 N ATOM 462 CA ALA A 33 66.300 1.019 -2.763 1.00 0.00 C ATOM 463 C ALA A 33 66.164 1.988 -1.594 1.00 0.00 C ATOM 464 O ALA A 33 65.082 2.503 -1.336 1.00 0.00 O ATOM 465 CB ALA A 33 65.628 1.593 -4.001 1.00 0.00 C ATOM 0 H ALA A 33 65.425 -0.812 -3.294 1.00 0.00 H new ATOM 0 HA ALA A 33 67.367 0.891 -2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.043 2.578 -4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.803 0.932 -4.850 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.556 1.682 -3.825 1.00 0.00 H new ATOM 471 N HIS A 34 67.274 2.236 -0.906 1.00 0.00 N ATOM 472 CA HIS A 34 67.289 3.139 0.242 1.00 0.00 C ATOM 473 C HIS A 34 68.750 3.552 0.576 1.00 0.00 C ATOM 474 O HIS A 34 69.536 3.817 -0.336 1.00 0.00 O ATOM 475 CB HIS A 34 66.607 2.429 1.418 1.00 0.00 C ATOM 476 CG HIS A 34 65.183 2.795 1.666 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.261 3.192 0.723 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.530 2.793 2.837 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.101 3.403 1.367 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.230 3.161 2.657 1.00 0.00 N ATOM 0 H HIS A 34 68.180 1.822 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 34 66.743 4.057 0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.661 1.354 1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.178 2.637 2.323 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.428 3.305 -0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.972 2.536 3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.187 3.727 0.892 1.00 0.00 H new ATOM 488 N GLY A 35 69.114 3.608 1.871 1.00 0.00 N ATOM 489 CA GLY A 35 70.448 3.987 2.279 1.00 0.00 C ATOM 490 C GLY A 35 71.534 3.340 1.465 1.00 0.00 C ATOM 491 O GLY A 35 71.928 3.840 0.407 1.00 0.00 O ATOM 0 H GLY A 35 68.486 3.391 2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.547 5.070 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.586 3.724 3.328 1.00 0.00 H new ATOM 495 N LEU A 36 72.030 2.233 1.975 1.00 0.00 N ATOM 496 CA LEU A 36 73.097 1.500 1.333 1.00 0.00 C ATOM 497 C LEU A 36 72.560 0.247 0.645 1.00 0.00 C ATOM 498 O LEU A 36 72.245 0.271 -0.544 1.00 0.00 O ATOM 499 CB LEU A 36 74.137 1.141 2.388 1.00 0.00 C ATOM 500 CG LEU A 36 75.209 0.163 1.929 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.522 0.893 1.691 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.372 -0.961 2.946 1.00 0.00 C ATOM 0 H LEU A 36 71.704 1.817 2.847 1.00 0.00 H new ATOM 0 HA LEU A 36 73.556 2.118 0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.622 2.057 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.625 0.716 3.251 1.00 0.00 H new ATOM 0 HG LEU A 36 74.900 -0.285 0.985 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.280 0.181 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.382 1.653 0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.847 1.368 2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.142 -1.652 2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.663 -0.541 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.427 -1.494 3.053 1.00 0.00 H new ATOM 514 N GLY A 37 72.443 -0.838 1.405 1.00 0.00 N ATOM 515 CA GLY A 37 71.943 -2.073 0.859 1.00 0.00 C ATOM 516 C GLY A 37 72.824 -2.639 -0.218 1.00 0.00 C ATOM 517 O GLY A 37 72.627 -2.381 -1.409 1.00 0.00 O ATOM 0 H GLY A 37 72.689 -0.877 2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.844 -2.804 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.945 -1.907 0.454 1.00 0.00 H new ATOM 521 N GLU A 38 73.779 -3.439 0.208 1.00 0.00 N ATOM 522 CA GLU A 38 74.696 -4.090 -0.711 1.00 0.00 C ATOM 523 C GLU A 38 74.950 -5.518 -0.254 1.00 0.00 C ATOM 524 O GLU A 38 76.082 -6.003 -0.305 1.00 0.00 O ATOM 525 CB GLU A 38 76.023 -3.323 -0.825 1.00 0.00 C ATOM 526 CG GLU A 38 75.885 -1.813 -0.744 1.00 0.00 C ATOM 527 CD GLU A 38 76.921 -1.095 -1.586 1.00 0.00 C ATOM 528 OE1 GLU A 38 78.120 -1.185 -1.251 1.00 0.00 O ATOM 529 OE2 GLU A 38 76.535 -0.444 -2.581 1.00 0.00 O ATOM 0 H GLU A 38 73.943 -3.657 1.191 1.00 0.00 H new ATOM 0 HA GLU A 38 74.237 -4.099 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 38 76.691 -3.657 -0.031 1.00 0.00 H new ATOM 0 HB3 GLU A 38 76.498 -3.582 -1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 38 74.887 -1.523 -1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 38 75.981 -1.497 0.295 1.00 0.00 H new ATOM 536 N LEU A 39 73.892 -6.194 0.213 1.00 0.00 N ATOM 537 CA LEU A 39 74.037 -7.579 0.675 1.00 0.00 C ATOM 538 C LEU A 39 74.145 -8.533 -0.509 1.00 0.00 C ATOM 539 O LEU A 39 74.544 -9.686 -0.360 1.00 0.00 O ATOM 540 CB LEU A 39 72.865 -8.018 1.548 1.00 0.00 C ATOM 541 CG LEU A 39 72.589 -7.120 2.740 1.00 0.00 C ATOM 542 CD1 LEU A 39 71.114 -7.178 3.115 1.00 0.00 C ATOM 543 CD2 LEU A 39 73.454 -7.514 3.929 1.00 0.00 C ATOM 0 H LEU A 39 72.947 -5.815 0.280 1.00 0.00 H new ATOM 0 HA LEU A 39 74.949 -7.614 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 39 71.968 -8.065 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 39 73.057 -9.028 1.909 1.00 0.00 H new ATOM 0 HG LEU A 39 72.840 -6.097 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 39 70.931 -6.529 3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 39 70.511 -6.844 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 39 70.844 -8.202 3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 39 73.238 -6.856 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 39 73.238 -8.545 4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 39 74.506 -7.424 3.659 1.00 0.00 H new ATOM 555 N ARG A 40 73.782 -8.037 -1.684 1.00 0.00 N ATOM 556 CA ARG A 40 73.828 -8.833 -2.904 1.00 0.00 C ATOM 557 C ARG A 40 74.496 -8.069 -4.041 1.00 0.00 C ATOM 558 O ARG A 40 73.998 -8.055 -5.167 1.00 0.00 O ATOM 559 CB ARG A 40 72.420 -9.293 -3.321 1.00 0.00 C ATOM 560 CG ARG A 40 71.270 -8.491 -2.714 1.00 0.00 C ATOM 561 CD ARG A 40 70.406 -9.350 -1.800 1.00 0.00 C ATOM 562 NE ARG A 40 69.461 -8.549 -1.024 1.00 0.00 N ATOM 563 CZ ARG A 40 68.933 -8.935 0.139 1.00 0.00 C ATOM 564 NH1 ARG A 40 69.244 -10.114 0.663 1.00 0.00 N ATOM 565 NH2 ARG A 40 68.087 -8.137 0.777 1.00 0.00 N ATOM 0 H ARG A 40 73.451 -7.082 -1.819 1.00 0.00 H new ATOM 0 HA ARG A 40 74.429 -9.717 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 40 72.345 -9.242 -4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 40 72.299 -10.340 -3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.671 -7.649 -2.150 1.00 0.00 H new ATOM 0 HG3 ARG A 40 70.655 -8.076 -3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 40 69.858 -10.078 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 40 71.046 -9.913 -1.121 1.00 0.00 H new ATOM 0 HE ARG A 40 69.188 -7.639 -1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 40 69.892 -10.734 0.176 1.00 0.00 H new ATOM 0 HH12 ARG A 40 68.835 -10.400 1.553 1.00 0.00 H new ATOM 0 HH21 ARG A 40 67.842 -7.231 0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 40 67.682 -8.430 1.666 1.00 0.00 H new ATOM 579 N GLN A 41 75.640 -7.460 -3.749 1.00 0.00 N ATOM 580 CA GLN A 41 76.388 -6.714 -4.741 1.00 0.00 C ATOM 581 C GLN A 41 77.866 -6.662 -4.378 1.00 0.00 C ATOM 582 O GLN A 41 78.709 -7.233 -5.070 1.00 0.00 O ATOM 583 CB GLN A 41 75.833 -5.292 -4.884 1.00 0.00 C ATOM 584 CG GLN A 41 74.510 -5.223 -5.621 1.00 0.00 C ATOM 585 CD GLN A 41 74.689 -5.070 -7.117 1.00 0.00 C ATOM 586 OE1 GLN A 41 74.270 -4.072 -7.703 1.00 0.00 O ATOM 587 NE2 GLN A 41 75.312 -6.058 -7.744 1.00 0.00 N ATOM 0 H GLN A 41 76.068 -7.472 -2.823 1.00 0.00 H new ATOM 0 HA GLN A 41 76.282 -7.228 -5.696 1.00 0.00 H new ATOM 0 HB2 GLN A 41 75.708 -4.859 -3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 41 76.564 -4.678 -5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 41 73.936 -6.127 -5.417 1.00 0.00 H new ATOM 0 HG3 GLN A 41 73.928 -4.384 -5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 41 75.643 -6.867 -7.218 1.00 0.00 H new ATOM 0 HE22 GLN A 41 75.460 -6.009 -8.752 1.00 0.00 H new ATOM 596 N ALA A 42 78.169 -5.961 -3.291 1.00 0.00 N ATOM 597 CA ALA A 42 79.542 -5.814 -2.821 1.00 0.00 C ATOM 598 C ALA A 42 80.387 -5.004 -3.803 1.00 0.00 C ATOM 599 O ALA A 42 81.611 -4.941 -3.672 1.00 0.00 O ATOM 600 CB ALA A 42 80.174 -7.178 -2.569 1.00 0.00 C ATOM 0 H ALA A 42 77.477 -5.482 -2.715 1.00 0.00 H new ATOM 0 HA ALA A 42 79.511 -5.266 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 42 81.198 -7.046 -2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 42 79.598 -7.712 -1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 42 80.179 -7.754 -3.495 1.00 0.00 H new ATOM 606 N ASN A 43 79.733 -4.377 -4.780 1.00 0.00 N ATOM 607 CA ASN A 43 80.434 -3.571 -5.774 1.00 0.00 C ATOM 608 C ASN A 43 80.583 -2.131 -5.297 1.00 0.00 C ATOM 609 O ASN A 43 80.969 -1.275 -6.120 1.00 0.00 O ATOM 610 CB ASN A 43 79.688 -3.606 -7.107 1.00 0.00 C ATOM 611 CG ASN A 43 80.259 -4.640 -8.057 1.00 0.00 C ATOM 612 OD1 ASN A 43 79.992 -5.834 -7.927 1.00 0.00 O ATOM 613 ND2 ASN A 43 81.056 -4.183 -9.016 1.00 0.00 N ATOM 0 H ASN A 43 78.721 -4.412 -4.903 1.00 0.00 H new ATOM 0 HA ASN A 43 81.429 -3.993 -5.913 1.00 0.00 H new ATOM 0 HB2 ASN A 43 78.635 -3.823 -6.926 1.00 0.00 H new ATOM 0 HB3 ASN A 43 79.735 -2.622 -7.573 1.00 0.00 H new ATOM 0 HD21 ASN A 43 81.475 -4.831 -9.683 1.00 0.00 H new ATOM 0 HD22 ASN A 43 81.249 -3.184 -9.085 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.781 2.692 3.939 1.00 0.00 ZN