USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 Set 1.1: A 13 TYR OH : rot 180:sc= -1.27 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -117:sc= -2.51 (180deg=-3.32!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 16:sc= 0.648 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -3:sc= 1.13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.119 K(o=-0.12,f=-5.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -140:sc= -0.303 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.394 F(o=-2.9!,f=-0.39) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.488 K(o=-0.49,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0.374 K(o=0.37,f=-0.22) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 32.973 -6.316 1.542 1.00 0.00 N ATOM 2 CA GLY A 1 32.390 -7.100 2.615 1.00 0.00 C ATOM 3 C GLY A 1 31.139 -6.462 3.185 1.00 0.00 C ATOM 4 O GLY A 1 31.100 -5.254 3.417 1.00 0.00 O ATOM 0 H1 GLY A 1 33.825 -6.794 1.186 1.00 0.00 H new ATOM 0 H2 GLY A 1 32.283 -6.217 0.770 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.229 -5.374 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.149 -8.096 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 1 33.125 -7.225 3.410 1.00 0.00 H new ATOM 8 N SER A 2 30.112 -7.276 3.410 1.00 0.00 N ATOM 9 CA SER A 2 28.851 -6.783 3.951 1.00 0.00 C ATOM 10 C SER A 2 28.095 -7.897 4.669 1.00 0.00 C ATOM 11 O SER A 2 28.359 -9.080 4.453 1.00 0.00 O ATOM 12 CB SER A 2 27.984 -6.201 2.833 1.00 0.00 C ATOM 13 OG SER A 2 28.437 -4.913 2.454 1.00 0.00 O ATOM 0 H SER A 2 30.129 -8.279 3.226 1.00 0.00 H new ATOM 0 HA SER A 2 29.076 -5.997 4.672 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.004 -6.866 1.969 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.948 -6.142 3.166 1.00 0.00 H new ATOM 0 HG SER A 2 29.341 -4.768 2.804 1.00 0.00 H new ATOM 19 N SER A 3 27.153 -7.510 5.523 1.00 0.00 N ATOM 20 CA SER A 3 26.360 -8.475 6.276 1.00 0.00 C ATOM 21 C SER A 3 25.564 -9.375 5.336 1.00 0.00 C ATOM 22 O SER A 3 25.449 -9.099 4.143 1.00 0.00 O ATOM 23 CB SER A 3 25.412 -7.751 7.233 1.00 0.00 C ATOM 24 OG SER A 3 24.435 -7.012 6.521 1.00 0.00 O ATOM 0 H SER A 3 26.920 -6.535 5.711 1.00 0.00 H new ATOM 0 HA SER A 3 27.043 -9.097 6.855 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.922 -8.476 7.882 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.982 -7.081 7.877 1.00 0.00 H new ATOM 0 HG SER A 3 23.840 -6.560 7.155 1.00 0.00 H new ATOM 30 N GLY A 4 25.014 -10.455 5.885 1.00 0.00 N ATOM 31 CA GLY A 4 24.236 -11.380 5.082 1.00 0.00 C ATOM 32 C GLY A 4 22.746 -11.110 5.168 1.00 0.00 C ATOM 33 O GLY A 4 21.948 -12.036 5.311 1.00 0.00 O ATOM 0 H GLY A 4 25.094 -10.705 6.871 1.00 0.00 H new ATOM 0 HA2 GLY A 4 24.555 -11.311 4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 24.437 -12.400 5.410 1.00 0.00 H new ATOM 37 N SER A 5 22.371 -9.838 5.084 1.00 0.00 N ATOM 38 CA SER A 5 20.968 -9.448 5.159 1.00 0.00 C ATOM 39 C SER A 5 20.766 -8.037 4.615 1.00 0.00 C ATOM 40 O SER A 5 21.541 -7.128 4.914 1.00 0.00 O ATOM 41 CB SER A 5 20.471 -9.526 6.604 1.00 0.00 C ATOM 42 OG SER A 5 20.362 -10.872 7.033 1.00 0.00 O ATOM 0 H SER A 5 23.019 -9.060 4.964 1.00 0.00 H new ATOM 0 HA SER A 5 20.391 -10.141 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.157 -8.987 7.258 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.501 -9.035 6.685 1.00 0.00 H new ATOM 0 HG SER A 5 20.577 -11.471 6.288 1.00 0.00 H new ATOM 48 N SER A 6 19.719 -7.862 3.815 1.00 0.00 N ATOM 49 CA SER A 6 19.416 -6.563 3.226 1.00 0.00 C ATOM 50 C SER A 6 18.213 -5.922 3.912 1.00 0.00 C ATOM 51 O SER A 6 18.231 -4.738 4.244 1.00 0.00 O ATOM 52 CB SER A 6 19.145 -6.709 1.728 1.00 0.00 C ATOM 53 OG SER A 6 19.195 -5.453 1.075 1.00 0.00 O ATOM 0 H SER A 6 19.066 -8.603 3.560 1.00 0.00 H new ATOM 0 HA SER A 6 20.281 -5.916 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.880 -7.381 1.286 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.166 -7.163 1.575 1.00 0.00 H new ATOM 0 HG SER A 6 19.020 -5.574 0.118 1.00 0.00 H new ATOM 59 N GLY A 7 17.167 -6.716 4.121 1.00 0.00 N ATOM 60 CA GLY A 7 15.969 -6.210 4.766 1.00 0.00 C ATOM 61 C GLY A 7 14.723 -6.437 3.933 1.00 0.00 C ATOM 62 O GLY A 7 13.703 -6.903 4.442 1.00 0.00 O ATOM 0 H GLY A 7 17.128 -7.700 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.849 -6.696 5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.086 -5.143 4.957 1.00 0.00 H new ATOM 66 N THR A 8 14.803 -6.103 2.649 1.00 0.00 N ATOM 67 CA THR A 8 13.673 -6.269 1.744 1.00 0.00 C ATOM 68 C THR A 8 13.899 -7.436 0.790 1.00 0.00 C ATOM 69 O THR A 8 15.035 -7.846 0.554 1.00 0.00 O ATOM 70 CB THR A 8 13.417 -4.991 0.923 1.00 0.00 C ATOM 71 OG1 THR A 8 14.614 -4.598 0.244 1.00 0.00 O ATOM 72 CG2 THR A 8 12.942 -3.858 1.820 1.00 0.00 C ATOM 0 H THR A 8 15.639 -5.716 2.212 1.00 0.00 H new ATOM 0 HA THR A 8 12.800 -6.474 2.364 1.00 0.00 H new ATOM 0 HB THR A 8 12.638 -5.205 0.191 1.00 0.00 H new ATOM 0 HG1 THR A 8 14.443 -3.786 -0.277 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.768 -2.966 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.015 -4.149 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.702 -3.646 2.572 1.00 0.00 H new ATOM 80 N GLY A 9 12.810 -7.967 0.242 1.00 0.00 N ATOM 81 CA GLY A 9 12.912 -9.082 -0.681 1.00 0.00 C ATOM 82 C GLY A 9 12.829 -8.644 -2.130 1.00 0.00 C ATOM 83 O GLY A 9 12.440 -7.514 -2.421 1.00 0.00 O ATOM 0 H GLY A 9 11.859 -7.645 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.856 -9.602 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.114 -9.795 -0.474 1.00 0.00 H new ATOM 87 N GLU A 10 13.198 -9.540 -3.040 1.00 0.00 N ATOM 88 CA GLU A 10 13.165 -9.238 -4.466 1.00 0.00 C ATOM 89 C GLU A 10 11.781 -9.510 -5.048 1.00 0.00 C ATOM 90 O GLU A 10 11.462 -10.640 -5.419 1.00 0.00 O ATOM 91 CB GLU A 10 14.215 -10.067 -5.209 1.00 0.00 C ATOM 92 CG GLU A 10 14.018 -11.567 -5.069 1.00 0.00 C ATOM 93 CD GLU A 10 15.281 -12.351 -5.366 1.00 0.00 C ATOM 94 OE1 GLU A 10 16.383 -11.821 -5.112 1.00 0.00 O ATOM 95 OE2 GLU A 10 15.167 -13.495 -5.853 1.00 0.00 O ATOM 0 H GLU A 10 13.523 -10.480 -2.815 1.00 0.00 H new ATOM 0 HA GLU A 10 13.391 -8.179 -4.593 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.192 -9.803 -6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.205 -9.803 -4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.684 -11.793 -4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.227 -11.890 -5.745 1.00 0.00 H new ATOM 102 N LYS A 11 10.962 -8.466 -5.125 1.00 0.00 N ATOM 103 CA LYS A 11 9.613 -8.590 -5.662 1.00 0.00 C ATOM 104 C LYS A 11 9.442 -7.728 -6.909 1.00 0.00 C ATOM 105 O LYS A 11 10.012 -6.642 -7.025 1.00 0.00 O ATOM 106 CB LYS A 11 8.582 -8.186 -4.605 1.00 0.00 C ATOM 107 CG LYS A 11 8.242 -9.300 -3.630 1.00 0.00 C ATOM 108 CD LYS A 11 7.679 -8.751 -2.330 1.00 0.00 C ATOM 109 CE LYS A 11 8.776 -8.179 -1.445 1.00 0.00 C ATOM 110 NZ LYS A 11 9.368 -9.216 -0.556 1.00 0.00 N ATOM 0 H LYS A 11 11.210 -7.524 -4.822 1.00 0.00 H new ATOM 0 HA LYS A 11 9.453 -9.632 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.962 -7.330 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.670 -7.861 -5.105 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.517 -9.974 -4.085 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.136 -9.887 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.945 -7.975 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.155 -9.544 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.558 -7.747 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.369 -7.370 -0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.111 -8.787 0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.627 -9.611 0.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.780 -9.976 -1.135 1.00 0.00 H new ATOM 124 N PRO A 12 8.639 -8.219 -7.864 1.00 0.00 N ATOM 125 CA PRO A 12 8.374 -7.508 -9.118 1.00 0.00 C ATOM 126 C PRO A 12 7.523 -6.260 -8.909 1.00 0.00 C ATOM 127 O PRO A 12 7.737 -5.236 -9.557 1.00 0.00 O ATOM 128 CB PRO A 12 7.613 -8.539 -9.956 1.00 0.00 C ATOM 129 CG PRO A 12 6.979 -9.445 -8.958 1.00 0.00 C ATOM 130 CD PRO A 12 7.928 -9.507 -7.793 1.00 0.00 C ATOM 0 HA PRO A 12 9.292 -7.151 -9.585 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.865 -8.061 -10.588 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.285 -9.086 -10.617 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.006 -9.064 -8.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.814 -10.436 -9.380 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.397 -9.622 -6.848 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.614 -10.350 -7.878 1.00 0.00 H new ATOM 138 N TYR A 13 6.559 -6.353 -8.000 1.00 0.00 N ATOM 139 CA TYR A 13 5.675 -5.232 -7.706 1.00 0.00 C ATOM 140 C TYR A 13 6.232 -4.382 -6.567 1.00 0.00 C ATOM 141 O TYR A 13 6.192 -4.782 -5.403 1.00 0.00 O ATOM 142 CB TYR A 13 4.278 -5.738 -7.343 1.00 0.00 C ATOM 143 CG TYR A 13 3.738 -6.768 -8.309 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.230 -6.391 -9.546 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.736 -8.119 -7.985 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.735 -7.329 -10.431 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.244 -9.064 -8.864 1.00 0.00 C ATOM 148 CZ TYR A 13 2.744 -8.664 -10.086 1.00 0.00 C ATOM 149 OH TYR A 13 2.253 -9.602 -10.965 1.00 0.00 O ATOM 0 H TYR A 13 6.370 -7.194 -7.454 1.00 0.00 H new ATOM 0 HA TYR A 13 5.609 -4.611 -8.600 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.306 -6.170 -6.342 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.592 -4.892 -7.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.222 -5.346 -9.820 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.126 -8.436 -7.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.343 -7.018 -11.388 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.251 -10.110 -8.596 1.00 0.00 H new ATOM 0 HH TYR A 13 2.333 -10.495 -10.569 1.00 0.00 H new ATOM 159 N ILE A 14 6.750 -3.209 -6.912 1.00 0.00 N ATOM 160 CA ILE A 14 7.314 -2.302 -5.920 1.00 0.00 C ATOM 161 C ILE A 14 6.841 -0.871 -6.152 1.00 0.00 C ATOM 162 O ILE A 14 7.138 -0.266 -7.183 1.00 0.00 O ATOM 163 CB ILE A 14 8.853 -2.331 -5.940 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.365 -3.705 -5.501 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.416 -1.239 -5.043 1.00 0.00 C ATOM 166 CD1 ILE A 14 9.001 -4.058 -4.076 1.00 0.00 C ATOM 0 H ILE A 14 6.791 -2.864 -7.871 1.00 0.00 H new ATOM 0 HA ILE A 14 6.965 -2.645 -4.946 1.00 0.00 H new ATOM 0 HB ILE A 14 9.191 -2.146 -6.960 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.961 -4.465 -6.170 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.449 -3.731 -5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.505 -1.273 -5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.075 -0.266 -5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.072 -1.395 -4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.396 -5.045 -3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.428 -3.319 -3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.916 -4.065 -3.969 1.00 0.00 H new ATOM 178 N CYS A 15 6.104 -0.333 -5.186 1.00 0.00 N ATOM 179 CA CYS A 15 5.590 1.028 -5.282 1.00 0.00 C ATOM 180 C CYS A 15 6.717 2.046 -5.138 1.00 0.00 C ATOM 181 O CYS A 15 7.170 2.334 -4.031 1.00 0.00 O ATOM 182 CB CYS A 15 4.527 1.272 -4.209 1.00 0.00 C ATOM 183 SG CYS A 15 3.406 2.660 -4.575 1.00 0.00 S ATOM 0 H CYS A 15 5.849 -0.820 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 15 5.137 1.150 -6.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.936 0.365 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.024 1.461 -3.257 1.00 0.00 H new ATOM 188 N ASN A 16 7.165 2.588 -6.266 1.00 0.00 N ATOM 189 CA ASN A 16 8.240 3.575 -6.266 1.00 0.00 C ATOM 190 C ASN A 16 7.791 4.867 -5.591 1.00 0.00 C ATOM 191 O ASN A 16 8.605 5.598 -5.027 1.00 0.00 O ATOM 192 CB ASN A 16 8.694 3.865 -7.698 1.00 0.00 C ATOM 193 CG ASN A 16 8.863 2.600 -8.518 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.938 1.797 -8.639 1.00 0.00 O ATOM 195 ND2 ASN A 16 10.049 2.418 -9.086 1.00 0.00 N ATOM 0 H ASN A 16 6.801 2.361 -7.191 1.00 0.00 H new ATOM 0 HA ASN A 16 9.078 3.164 -5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.965 4.514 -8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.639 4.408 -7.674 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.222 1.586 -9.650 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.787 3.110 -8.959 1.00 0.00 H new ATOM 202 N GLU A 17 6.492 5.141 -5.653 1.00 0.00 N ATOM 203 CA GLU A 17 5.936 6.346 -5.048 1.00 0.00 C ATOM 204 C GLU A 17 6.303 6.431 -3.570 1.00 0.00 C ATOM 205 O GLU A 17 6.887 7.417 -3.118 1.00 0.00 O ATOM 206 CB GLU A 17 4.415 6.369 -5.210 1.00 0.00 C ATOM 207 CG GLU A 17 3.958 6.655 -6.630 1.00 0.00 C ATOM 208 CD GLU A 17 2.606 7.341 -6.681 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.533 8.534 -6.317 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.623 6.686 -7.085 1.00 0.00 O ATOM 0 H GLU A 17 5.805 4.546 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 17 6.361 7.209 -5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.010 5.408 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.999 7.125 -4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.698 7.282 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.908 5.719 -7.187 1.00 0.00 H new ATOM 217 N CYS A 18 5.956 5.390 -2.819 1.00 0.00 N ATOM 218 CA CYS A 18 6.247 5.346 -1.391 1.00 0.00 C ATOM 219 C CYS A 18 7.435 4.432 -1.107 1.00 0.00 C ATOM 220 O CYS A 18 8.326 4.777 -0.331 1.00 0.00 O ATOM 221 CB CYS A 18 5.021 4.863 -0.615 1.00 0.00 C ATOM 222 SG CYS A 18 4.359 3.265 -1.188 1.00 0.00 S ATOM 0 H CYS A 18 5.473 4.566 -3.176 1.00 0.00 H new ATOM 0 HA CYS A 18 6.501 6.355 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.282 4.778 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.237 5.617 -0.690 1.00 0.00 H new ATOM 227 N GLY A 19 7.442 3.263 -1.741 1.00 0.00 N ATOM 228 CA GLY A 19 8.525 2.318 -1.543 1.00 0.00 C ATOM 229 C GLY A 19 8.057 1.025 -0.905 1.00 0.00 C ATOM 230 O GLY A 19 8.758 0.443 -0.077 1.00 0.00 O ATOM 0 H GLY A 19 6.717 2.954 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.991 2.098 -2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.290 2.774 -0.914 1.00 0.00 H new ATOM 234 N LYS A 20 6.867 0.575 -1.287 1.00 0.00 N ATOM 235 CA LYS A 20 6.304 -0.657 -0.747 1.00 0.00 C ATOM 236 C LYS A 20 6.499 -1.816 -1.719 1.00 0.00 C ATOM 237 O LYS A 20 7.074 -1.647 -2.794 1.00 0.00 O ATOM 238 CB LYS A 20 4.814 -0.473 -0.448 1.00 0.00 C ATOM 239 CG LYS A 20 4.539 0.161 0.904 1.00 0.00 C ATOM 240 CD LYS A 20 3.169 -0.228 1.434 1.00 0.00 C ATOM 241 CE LYS A 20 3.224 -1.527 2.223 1.00 0.00 C ATOM 242 NZ LYS A 20 1.878 -2.148 2.364 1.00 0.00 N ATOM 0 H LYS A 20 6.273 1.046 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 20 6.828 -0.891 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.369 0.146 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.321 -1.444 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.306 -0.148 1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.602 1.246 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.784 0.569 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.473 -0.336 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.896 -2.226 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.640 -1.334 3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.958 -3.031 2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.243 -1.491 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.491 -2.356 1.421 1.00 0.00 H new ATOM 256 N SER A 21 6.016 -2.993 -1.334 1.00 0.00 N ATOM 257 CA SER A 21 6.139 -4.181 -2.170 1.00 0.00 C ATOM 258 C SER A 21 4.840 -4.980 -2.174 1.00 0.00 C ATOM 259 O SER A 21 3.990 -4.810 -1.300 1.00 0.00 O ATOM 260 CB SER A 21 7.290 -5.060 -1.677 1.00 0.00 C ATOM 261 OG SER A 21 7.113 -5.416 -0.317 1.00 0.00 O ATOM 0 H SER A 21 5.536 -3.149 -0.448 1.00 0.00 H new ATOM 0 HA SER A 21 6.349 -3.857 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.351 -5.961 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.234 -4.529 -1.797 1.00 0.00 H new ATOM 0 HG SER A 21 7.977 -5.382 0.145 1.00 0.00 H new ATOM 267 N PHE A 22 4.692 -5.853 -3.165 1.00 0.00 N ATOM 268 CA PHE A 22 3.496 -6.679 -3.285 1.00 0.00 C ATOM 269 C PHE A 22 3.773 -7.916 -4.135 1.00 0.00 C ATOM 270 O PHE A 22 4.853 -8.059 -4.708 1.00 0.00 O ATOM 271 CB PHE A 22 2.352 -5.870 -3.900 1.00 0.00 C ATOM 272 CG PHE A 22 2.134 -4.540 -3.236 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.877 -3.433 -3.613 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.186 -4.397 -2.235 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.679 -2.208 -3.004 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.983 -3.175 -1.624 1.00 0.00 C ATOM 277 CZ PHE A 22 1.731 -2.079 -2.008 1.00 0.00 C ATOM 0 H PHE A 22 5.386 -6.007 -3.897 1.00 0.00 H new ATOM 0 HA PHE A 22 3.206 -7.003 -2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.559 -5.709 -4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.433 -6.452 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.619 -3.528 -4.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.599 -5.251 -1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.265 -1.353 -3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.240 -3.076 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.575 -1.123 -1.530 1.00 0.00 H new ATOM 287 N ILE A 23 2.789 -8.806 -4.210 1.00 0.00 N ATOM 288 CA ILE A 23 2.926 -10.031 -4.989 1.00 0.00 C ATOM 289 C ILE A 23 1.820 -10.145 -6.032 1.00 0.00 C ATOM 290 O ILE A 23 1.943 -10.894 -7.001 1.00 0.00 O ATOM 291 CB ILE A 23 2.895 -11.278 -4.086 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.613 -11.300 -3.252 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.120 -11.310 -3.185 1.00 0.00 C ATOM 294 CD1 ILE A 23 0.462 -12.007 -3.932 1.00 0.00 C ATOM 0 H ILE A 23 1.889 -8.702 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 23 3.892 -9.980 -5.491 1.00 0.00 H new ATOM 0 HB ILE A 23 2.909 -12.166 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.817 -11.789 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.318 -10.275 -3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.084 -12.197 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.021 -11.337 -3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.134 -10.418 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.414 -11.984 -3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.231 -11.505 -4.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.738 -13.042 -4.132 1.00 0.00 H new ATOM 306 N GLN A 24 0.742 -9.395 -5.828 1.00 0.00 N ATOM 307 CA GLN A 24 -0.386 -9.411 -6.752 1.00 0.00 C ATOM 308 C GLN A 24 -0.532 -8.066 -7.457 1.00 0.00 C ATOM 309 O GLN A 24 -0.692 -7.030 -6.812 1.00 0.00 O ATOM 310 CB GLN A 24 -1.678 -9.753 -6.008 1.00 0.00 C ATOM 311 CG GLN A 24 -1.983 -11.242 -5.974 1.00 0.00 C ATOM 312 CD GLN A 24 -3.012 -11.602 -4.920 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.621 -12.449 -3.975 1.00 0.00 O flip ATOM 314 NE2 GLN A 24 -4.147 -11.125 -4.955 1.00 0.00 N flip ATOM 0 H GLN A 24 0.626 -8.769 -5.031 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.195 -10.176 -7.504 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.608 -9.381 -4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.509 -9.231 -6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.345 -11.558 -6.953 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.063 -11.793 -5.781 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.405 -10.477 -5.700 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.829 -11.378 -4.239 1.00 0.00 H new ATOM 323 N LYS A 25 -0.475 -8.090 -8.784 1.00 0.00 N ATOM 324 CA LYS A 25 -0.601 -6.873 -9.577 1.00 0.00 C ATOM 325 C LYS A 25 -1.790 -6.039 -9.109 1.00 0.00 C ATOM 326 O LYS A 25 -1.852 -4.835 -9.357 1.00 0.00 O ATOM 327 CB LYS A 25 -0.760 -7.220 -11.059 1.00 0.00 C ATOM 328 CG LYS A 25 -2.136 -7.758 -11.414 1.00 0.00 C ATOM 329 CD LYS A 25 -2.191 -9.272 -11.289 1.00 0.00 C ATOM 330 CE LYS A 25 -1.417 -9.952 -12.408 1.00 0.00 C ATOM 331 NZ LYS A 25 0.008 -10.179 -12.038 1.00 0.00 N ATOM 0 H LYS A 25 -0.342 -8.939 -9.333 1.00 0.00 H new ATOM 0 HA LYS A 25 0.307 -6.286 -9.443 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.563 -6.329 -11.655 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.008 -7.960 -11.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.883 -7.310 -10.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.390 -7.466 -12.433 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.780 -9.574 -10.325 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.229 -9.602 -11.310 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.887 -10.906 -12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.465 -9.339 -13.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.623 -9.638 -12.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.167 -9.866 -11.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.230 -11.192 -12.118 1.00 0.00 H new ATOM 345 N SER A 26 -2.731 -6.688 -8.430 1.00 0.00 N ATOM 346 CA SER A 26 -3.919 -6.007 -7.929 1.00 0.00 C ATOM 347 C SER A 26 -3.616 -5.272 -6.627 1.00 0.00 C ATOM 348 O SER A 26 -3.991 -4.113 -6.452 1.00 0.00 O ATOM 349 CB SER A 26 -5.054 -7.009 -7.711 1.00 0.00 C ATOM 350 OG SER A 26 -6.166 -6.393 -7.085 1.00 0.00 O ATOM 0 H SER A 26 -2.693 -7.684 -8.214 1.00 0.00 H new ATOM 0 HA SER A 26 -4.229 -5.275 -8.675 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.360 -7.431 -8.668 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.699 -7.837 -7.097 1.00 0.00 H new ATOM 0 HG SER A 26 -6.878 -7.054 -6.958 1.00 0.00 H new ATOM 356 N HIS A 27 -2.934 -5.957 -5.714 1.00 0.00 N ATOM 357 CA HIS A 27 -2.579 -5.371 -4.426 1.00 0.00 C ATOM 358 C HIS A 27 -1.864 -4.036 -4.615 1.00 0.00 C ATOM 359 O HIS A 27 -2.117 -3.076 -3.886 1.00 0.00 O ATOM 360 CB HIS A 27 -1.691 -6.330 -3.633 1.00 0.00 C ATOM 361 CG HIS A 27 -2.455 -7.398 -2.914 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.911 -8.622 -2.585 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.730 -7.421 -2.460 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.818 -9.351 -1.960 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.931 -8.645 -1.871 1.00 0.00 N ATOM 0 H HIS A 27 -2.616 -6.918 -5.842 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.499 -5.195 -3.869 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.979 -6.799 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.111 -5.759 -2.908 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.455 -6.625 -2.545 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.674 -10.354 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.799 -8.958 -1.436 1.00 0.00 H new ATOM 373 N LEU A 28 -0.972 -3.983 -5.598 1.00 0.00 N ATOM 374 CA LEU A 28 -0.219 -2.765 -5.883 1.00 0.00 C ATOM 375 C LEU A 28 -1.100 -1.732 -6.578 1.00 0.00 C ATOM 376 O LEU A 28 -1.328 -0.643 -6.052 1.00 0.00 O ATOM 377 CB LEU A 28 0.996 -3.086 -6.754 1.00 0.00 C ATOM 378 CG LEU A 28 1.715 -1.885 -7.371 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.647 -1.242 -6.356 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.485 -2.306 -8.614 1.00 0.00 C ATOM 0 H LEU A 28 -0.752 -4.768 -6.211 1.00 0.00 H new ATOM 0 HA LEU A 28 0.122 -2.346 -4.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.713 -3.643 -6.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.676 -3.746 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 28 0.967 -1.148 -7.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.150 -0.389 -6.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.070 -0.904 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.390 -1.971 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.990 -1.439 -9.040 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.224 -3.061 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.793 -2.720 -9.348 1.00 0.00 H new ATOM 392 N ASN A 29 -1.593 -2.082 -7.761 1.00 0.00 N ATOM 393 CA ASN A 29 -2.450 -1.184 -8.528 1.00 0.00 C ATOM 394 C ASN A 29 -3.527 -0.570 -7.639 1.00 0.00 C ATOM 395 O ASN A 29 -3.943 0.570 -7.848 1.00 0.00 O ATOM 396 CB ASN A 29 -3.101 -1.936 -9.690 1.00 0.00 C ATOM 397 CG ASN A 29 -2.261 -1.887 -10.953 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.866 -0.813 -11.407 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.986 -3.053 -11.525 1.00 0.00 N ATOM 0 H ASN A 29 -1.414 -2.980 -8.210 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.830 -0.381 -8.926 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.260 -2.975 -9.403 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.082 -1.507 -9.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.426 -3.084 -12.377 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.335 -3.918 -11.113 1.00 0.00 H new ATOM 406 N ARG A 30 -3.974 -1.332 -6.647 1.00 0.00 N ATOM 407 CA ARG A 30 -5.003 -0.863 -5.726 1.00 0.00 C ATOM 408 C ARG A 30 -4.400 0.032 -4.648 1.00 0.00 C ATOM 409 O ARG A 30 -4.901 1.126 -4.383 1.00 0.00 O ATOM 410 CB ARG A 30 -5.717 -2.051 -5.078 1.00 0.00 C ATOM 411 CG ARG A 30 -6.487 -1.685 -3.819 1.00 0.00 C ATOM 412 CD ARG A 30 -7.452 -2.789 -3.417 1.00 0.00 C ATOM 413 NE ARG A 30 -8.609 -2.855 -4.305 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.636 -2.014 -4.239 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.649 -1.049 -3.330 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.653 -2.139 -5.083 1.00 0.00 N ATOM 0 H ARG A 30 -3.640 -2.277 -6.460 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.727 -0.280 -6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.406 -2.489 -5.801 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.981 -2.817 -4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.787 -1.497 -3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.039 -0.760 -3.985 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.932 -3.747 -3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.789 -2.621 -2.394 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.630 -3.587 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.870 -0.951 -2.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.438 -0.405 -3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.647 -2.881 -5.783 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.441 -1.493 -5.032 1.00 0.00 H new ATOM 430 N HIS A 31 -3.323 -0.440 -4.028 1.00 0.00 N ATOM 431 CA HIS A 31 -2.652 0.318 -2.978 1.00 0.00 C ATOM 432 C HIS A 31 -2.382 1.750 -3.430 1.00 0.00 C ATOM 433 O HIS A 31 -2.585 2.699 -2.672 1.00 0.00 O ATOM 434 CB HIS A 31 -1.339 -0.362 -2.588 1.00 0.00 C ATOM 435 CG HIS A 31 -0.325 0.578 -2.012 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.137 0.744 -0.657 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.560 1.404 -2.617 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.819 1.632 -0.452 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.259 2.048 -1.626 1.00 0.00 N ATOM 0 H HIS A 31 -2.897 -1.343 -4.234 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.309 0.347 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.548 -1.147 -1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.915 -0.846 -3.468 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.655 0.257 0.074 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.692 1.533 -3.681 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.179 1.962 0.511 1.00 0.00 H new ATOM 447 N ARG A 32 -1.922 1.898 -4.668 1.00 0.00 N ATOM 448 CA ARG A 32 -1.622 3.214 -5.219 1.00 0.00 C ATOM 449 C ARG A 32 -2.764 4.190 -4.948 1.00 0.00 C ATOM 450 O ARG A 32 -2.577 5.406 -4.992 1.00 0.00 O ATOM 451 CB ARG A 32 -1.369 3.114 -6.724 1.00 0.00 C ATOM 452 CG ARG A 32 0.042 2.672 -7.077 1.00 0.00 C ATOM 453 CD ARG A 32 0.160 2.305 -8.548 1.00 0.00 C ATOM 454 NE ARG A 32 0.136 3.483 -9.410 1.00 0.00 N ATOM 455 CZ ARG A 32 0.134 3.423 -10.737 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.154 2.248 -11.350 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.112 4.540 -11.453 1.00 0.00 N ATOM 0 H ARG A 32 -1.749 1.123 -5.308 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.723 3.589 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.080 2.411 -7.157 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.562 4.084 -7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.744 3.472 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.320 1.815 -6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.087 1.755 -8.711 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.658 1.639 -8.822 1.00 0.00 H new ATOM 0 HE ARG A 32 0.120 4.403 -8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.171 1.387 -10.803 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.152 2.204 -12.369 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.097 5.446 -10.984 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.111 4.493 -12.472 1.00 0.00 H new ATOM 471 N ARG A 33 -3.945 3.649 -4.669 1.00 0.00 N ATOM 472 CA ARG A 33 -5.116 4.471 -4.393 1.00 0.00 C ATOM 473 C ARG A 33 -4.818 5.493 -3.300 1.00 0.00 C ATOM 474 O ARG A 33 -5.433 6.558 -3.248 1.00 0.00 O ATOM 475 CB ARG A 33 -6.296 3.592 -3.976 1.00 0.00 C ATOM 476 CG ARG A 33 -6.185 3.054 -2.559 1.00 0.00 C ATOM 477 CD ARG A 33 -7.555 2.823 -1.941 1.00 0.00 C ATOM 478 NE ARG A 33 -8.042 4.004 -1.234 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.292 4.141 -0.806 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.176 3.174 -1.012 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.661 5.246 -0.170 1.00 0.00 N ATOM 0 H ARG A 33 -4.116 2.644 -4.628 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.376 5.007 -5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.217 4.168 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.376 2.754 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.626 2.118 -2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.622 3.757 -1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.264 2.550 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.504 1.982 -1.250 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.386 4.766 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.897 2.323 -1.500 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.135 3.281 -0.682 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.984 5.992 -0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.621 5.349 0.158 1.00 0.00 H new ATOM 495 N ILE A 34 -3.872 5.159 -2.428 1.00 0.00 N ATOM 496 CA ILE A 34 -3.493 6.048 -1.337 1.00 0.00 C ATOM 497 C ILE A 34 -2.833 7.317 -1.865 1.00 0.00 C ATOM 498 O ILE A 34 -2.945 8.385 -1.262 1.00 0.00 O ATOM 499 CB ILE A 34 -2.530 5.354 -0.355 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.162 5.147 -1.007 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.110 4.024 0.104 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.108 4.633 -0.052 1.00 0.00 C ATOM 0 H ILE A 34 -3.355 4.280 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.411 6.310 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.402 5.994 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.265 4.444 -1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.825 6.092 -1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.418 3.545 0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.064 4.196 0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.264 3.377 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.836 4.510 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.024 5.346 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.423 3.672 0.355 1.00 0.00 H new ATOM 514 N HIS A 35 -2.147 7.194 -2.997 1.00 0.00 N ATOM 515 CA HIS A 35 -1.471 8.333 -3.609 1.00 0.00 C ATOM 516 C HIS A 35 -2.424 9.108 -4.514 1.00 0.00 C ATOM 517 O HIS A 35 -2.598 10.317 -4.361 1.00 0.00 O ATOM 518 CB HIS A 35 -0.258 7.862 -4.411 1.00 0.00 C ATOM 519 CG HIS A 35 0.572 6.840 -3.697 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.048 7.019 -2.415 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.010 5.621 -4.092 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.743 5.956 -2.053 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.735 5.093 -3.053 1.00 0.00 N ATOM 0 H HIS A 35 -2.044 6.318 -3.509 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.135 8.996 -2.812 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.599 7.444 -5.358 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.366 8.723 -4.649 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.888 7.844 -1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.824 5.152 -5.047 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.234 5.816 -1.101 1.00 0.00 H new ATOM 531 N THR A 36 -3.040 8.404 -5.459 1.00 0.00 N ATOM 532 CA THR A 36 -3.974 9.026 -6.389 1.00 0.00 C ATOM 533 C THR A 36 -4.970 9.916 -5.656 1.00 0.00 C ATOM 534 O THR A 36 -5.288 9.680 -4.491 1.00 0.00 O ATOM 535 CB THR A 36 -4.747 7.969 -7.200 1.00 0.00 C ATOM 536 OG1 THR A 36 -5.475 7.109 -6.316 1.00 0.00 O ATOM 537 CG2 THR A 36 -3.798 7.140 -8.053 1.00 0.00 C ATOM 0 H THR A 36 -2.909 7.402 -5.600 1.00 0.00 H new ATOM 0 HA THR A 36 -3.381 9.635 -7.072 1.00 0.00 H new ATOM 0 HB THR A 36 -5.444 8.487 -7.859 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.965 6.441 -6.839 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.367 6.400 -8.616 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.266 7.793 -8.745 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.080 6.632 -7.409 1.00 0.00 H new ATOM 545 N GLY A 37 -5.461 10.941 -6.346 1.00 0.00 N ATOM 546 CA GLY A 37 -6.417 11.851 -5.744 1.00 0.00 C ATOM 547 C GLY A 37 -7.049 12.783 -6.758 1.00 0.00 C ATOM 548 O GLY A 37 -6.636 13.934 -6.894 1.00 0.00 O ATOM 0 H GLY A 37 -5.213 11.157 -7.312 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.198 11.276 -5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.918 12.441 -4.975 1.00 0.00 H new ATOM 552 N GLU A 38 -8.053 12.285 -7.473 1.00 0.00 N ATOM 553 CA GLU A 38 -8.740 13.081 -8.483 1.00 0.00 C ATOM 554 C GLU A 38 -9.722 14.052 -7.833 1.00 0.00 C ATOM 555 O GLU A 38 -10.372 13.725 -6.840 1.00 0.00 O ATOM 556 CB GLU A 38 -9.481 12.171 -9.465 1.00 0.00 C ATOM 557 CG GLU A 38 -10.382 12.923 -10.430 1.00 0.00 C ATOM 558 CD GLU A 38 -11.424 12.028 -11.072 1.00 0.00 C ATOM 559 OE1 GLU A 38 -11.056 11.233 -11.962 1.00 0.00 O ATOM 560 OE2 GLU A 38 -12.608 12.123 -10.686 1.00 0.00 O ATOM 0 H GLU A 38 -8.408 11.334 -7.371 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.991 13.657 -9.027 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.752 11.596 -10.035 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -10.081 11.456 -8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.882 13.733 -9.899 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.772 13.381 -11.209 1.00 0.00 H new ATOM 567 N LYS A 39 -9.825 15.249 -8.402 1.00 0.00 N ATOM 568 CA LYS A 39 -10.727 16.269 -7.881 1.00 0.00 C ATOM 569 C LYS A 39 -12.167 15.768 -7.870 1.00 0.00 C ATOM 570 O LYS A 39 -12.620 15.089 -8.792 1.00 0.00 O ATOM 571 CB LYS A 39 -10.625 17.545 -8.719 1.00 0.00 C ATOM 572 CG LYS A 39 -10.933 18.812 -7.939 1.00 0.00 C ATOM 573 CD LYS A 39 -10.474 20.052 -8.687 1.00 0.00 C ATOM 574 CE LYS A 39 -10.714 21.315 -7.873 1.00 0.00 C ATOM 575 NZ LYS A 39 -9.773 22.405 -8.249 1.00 0.00 N ATOM 0 H LYS A 39 -9.294 15.536 -9.224 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.431 16.491 -6.856 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.619 17.619 -9.133 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.312 17.472 -9.562 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -12.005 18.874 -7.753 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.442 18.770 -6.967 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.413 19.965 -8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.005 20.123 -9.636 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.739 21.653 -8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.603 21.090 -6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.969 23.248 -7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.795 22.092 -8.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.896 22.638 -9.255 1.00 0.00 H new ATOM 589 N PRO A 40 -12.906 16.110 -6.805 1.00 0.00 N ATOM 590 CA PRO A 40 -14.307 15.707 -6.651 1.00 0.00 C ATOM 591 C PRO A 40 -15.227 16.416 -7.639 1.00 0.00 C ATOM 592 O PRO A 40 -15.189 17.640 -7.768 1.00 0.00 O ATOM 593 CB PRO A 40 -14.641 16.124 -5.216 1.00 0.00 C ATOM 594 CG PRO A 40 -13.693 17.234 -4.914 1.00 0.00 C ATOM 595 CD PRO A 40 -12.431 16.918 -5.668 1.00 0.00 C ATOM 0 HA PRO A 40 -14.448 14.644 -6.844 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -15.677 16.453 -5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.512 15.293 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.104 18.194 -5.226 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -13.501 17.303 -3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.925 17.824 -6.002 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.722 16.366 -5.051 1.00 0.00 H new ATOM 603 N SER A 41 -16.052 15.640 -8.334 1.00 0.00 N ATOM 604 CA SER A 41 -16.980 16.195 -9.313 1.00 0.00 C ATOM 605 C SER A 41 -17.720 17.399 -8.739 1.00 0.00 C ATOM 606 O SER A 41 -18.537 17.264 -7.830 1.00 0.00 O ATOM 607 CB SER A 41 -17.983 15.129 -9.757 1.00 0.00 C ATOM 608 OG SER A 41 -17.402 14.241 -10.697 1.00 0.00 O ATOM 0 H SER A 41 -16.097 14.626 -8.238 1.00 0.00 H new ATOM 0 HA SER A 41 -16.404 16.524 -10.178 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.330 14.568 -8.889 1.00 0.00 H new ATOM 0 HB3 SER A 41 -18.857 15.609 -10.197 1.00 0.00 H new ATOM 0 HG SER A 41 -18.063 13.568 -10.963 1.00 0.00 H new ATOM 614 N GLY A 42 -17.427 18.578 -9.279 1.00 0.00 N ATOM 615 CA GLY A 42 -18.073 19.790 -8.809 1.00 0.00 C ATOM 616 C GLY A 42 -17.085 20.791 -8.242 1.00 0.00 C ATOM 617 O GLY A 42 -15.927 20.470 -7.977 1.00 0.00 O ATOM 0 H GLY A 42 -16.754 18.716 -10.033 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -18.619 20.250 -9.633 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.806 19.534 -8.044 1.00 0.00 H new ATOM 621 N PRO A 43 -17.544 22.037 -8.051 1.00 0.00 N ATOM 622 CA PRO A 43 -16.708 23.113 -7.511 1.00 0.00 C ATOM 623 C PRO A 43 -16.373 22.905 -6.038 1.00 0.00 C ATOM 624 O PRO A 43 -17.172 22.352 -5.283 1.00 0.00 O ATOM 625 CB PRO A 43 -17.577 24.361 -7.691 1.00 0.00 C ATOM 626 CG PRO A 43 -18.976 23.849 -7.705 1.00 0.00 C ATOM 627 CD PRO A 43 -18.913 22.490 -8.345 1.00 0.00 C ATOM 0 HA PRO A 43 -15.743 23.171 -8.015 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -17.423 25.071 -6.878 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -17.336 24.881 -8.618 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -19.379 23.786 -6.694 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.630 24.515 -8.268 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -19.658 21.814 -7.926 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -19.097 22.542 -9.418 1.00 0.00 H new ATOM 635 N SER A 44 -15.187 23.351 -5.637 1.00 0.00 N ATOM 636 CA SER A 44 -14.746 23.210 -4.254 1.00 0.00 C ATOM 637 C SER A 44 -15.913 23.394 -3.290 1.00 0.00 C ATOM 638 O SER A 44 -16.109 22.594 -2.375 1.00 0.00 O ATOM 639 CB SER A 44 -13.646 24.227 -3.941 1.00 0.00 C ATOM 640 OG SER A 44 -14.049 25.539 -4.298 1.00 0.00 O ATOM 0 H SER A 44 -14.515 23.813 -6.249 1.00 0.00 H new ATOM 0 HA SER A 44 -14.348 22.203 -4.127 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.406 24.193 -2.878 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.737 23.962 -4.481 1.00 0.00 H new ATOM 0 HG SER A 44 -13.330 26.171 -4.087 1.00 0.00 H new ATOM 646 N SER A 45 -16.687 24.453 -3.502 1.00 0.00 N ATOM 647 CA SER A 45 -17.834 24.746 -2.649 1.00 0.00 C ATOM 648 C SER A 45 -18.787 23.555 -2.594 1.00 0.00 C ATOM 649 O SER A 45 -19.186 23.115 -1.517 1.00 0.00 O ATOM 650 CB SER A 45 -18.574 25.983 -3.161 1.00 0.00 C ATOM 651 OG SER A 45 -18.033 27.168 -2.604 1.00 0.00 O ATOM 0 H SER A 45 -16.541 25.123 -4.257 1.00 0.00 H new ATOM 0 HA SER A 45 -17.467 24.943 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.508 26.026 -4.248 1.00 0.00 H new ATOM 0 HB3 SER A 45 -19.632 25.909 -2.908 1.00 0.00 H new ATOM 0 HG SER A 45 -18.522 27.944 -2.948 1.00 0.00 H new ATOM 657 N GLY A 46 -19.147 23.039 -3.765 1.00 0.00 N ATOM 658 CA GLY A 46 -20.051 21.905 -3.829 1.00 0.00 C ATOM 659 C GLY A 46 -21.213 22.142 -4.772 1.00 0.00 C ATOM 660 O GLY A 46 -21.444 23.285 -5.162 1.00 0.00 O ATOM 0 H GLY A 46 -18.829 23.386 -4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -19.499 21.022 -4.152 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -20.435 21.693 -2.831 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.546 3.353 -2.584 1.00 0.00 ZN