USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.272 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -3.24 F(o=-3.9!,f=-3.2) USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= -0.11 (180deg=-0.439) USER MOD Single : A 25 SER OG : rot -170:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 138:sc= 0.757 (180deg=-0.13) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -157:sc= -0.0919 (180deg=-0.473) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.626 11.353 32.221 1.00 0.00 N ATOM 2 CA GLY A 1 -7.585 10.369 32.689 1.00 0.00 C ATOM 3 C GLY A 1 -7.957 9.366 31.615 1.00 0.00 C ATOM 4 O GLY A 1 -9.121 9.262 31.230 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.404 12.015 32.991 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.756 10.872 31.917 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.030 11.878 31.419 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.169 9.841 33.547 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.485 10.878 33.034 1.00 0.00 H new ATOM 8 N SER A 2 -6.965 8.626 31.130 1.00 0.00 N ATOM 9 CA SER A 2 -7.193 7.629 30.091 1.00 0.00 C ATOM 10 C SER A 2 -7.846 8.261 28.865 1.00 0.00 C ATOM 11 O SER A 2 -8.760 7.690 28.271 1.00 0.00 O ATOM 12 CB SER A 2 -8.072 6.497 30.624 1.00 0.00 C ATOM 13 OG SER A 2 -8.093 5.400 29.726 1.00 0.00 O ATOM 0 H SER A 2 -5.996 8.698 31.440 1.00 0.00 H new ATOM 0 HA SER A 2 -6.226 7.220 29.796 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.699 6.169 31.594 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.087 6.863 30.779 1.00 0.00 H new ATOM 0 HG SER A 2 -8.350 5.713 28.834 1.00 0.00 H new ATOM 19 N SER A 3 -7.370 9.445 28.493 1.00 0.00 N ATOM 20 CA SER A 3 -7.909 10.159 27.341 1.00 0.00 C ATOM 21 C SER A 3 -7.874 9.281 26.094 1.00 0.00 C ATOM 22 O SER A 3 -8.853 9.196 25.353 1.00 0.00 O ATOM 23 CB SER A 3 -7.119 11.445 27.096 1.00 0.00 C ATOM 24 OG SER A 3 -7.088 12.255 28.259 1.00 0.00 O ATOM 0 H SER A 3 -6.612 9.930 28.973 1.00 0.00 H new ATOM 0 HA SER A 3 -8.947 10.415 27.555 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.101 11.198 26.794 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.569 12.001 26.274 1.00 0.00 H new ATOM 0 HG SER A 3 -6.576 13.070 28.076 1.00 0.00 H new ATOM 30 N GLY A 4 -6.737 8.630 25.868 1.00 0.00 N ATOM 31 CA GLY A 4 -6.594 7.767 24.710 1.00 0.00 C ATOM 32 C GLY A 4 -6.461 6.305 25.088 1.00 0.00 C ATOM 33 O GLY A 4 -5.414 5.874 25.570 1.00 0.00 O ATOM 0 H GLY A 4 -5.913 8.685 26.466 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.458 7.893 24.058 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.717 8.073 24.139 1.00 0.00 H new ATOM 37 N SER A 5 -7.527 5.540 24.872 1.00 0.00 N ATOM 38 CA SER A 5 -7.526 4.119 25.198 1.00 0.00 C ATOM 39 C SER A 5 -7.186 3.280 23.971 1.00 0.00 C ATOM 40 O SER A 5 -6.181 2.569 23.950 1.00 0.00 O ATOM 41 CB SER A 5 -8.889 3.702 25.754 1.00 0.00 C ATOM 42 OG SER A 5 -8.800 2.474 26.456 1.00 0.00 O ATOM 0 H SER A 5 -8.402 5.881 24.473 1.00 0.00 H new ATOM 0 HA SER A 5 -6.763 3.946 25.957 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.267 4.478 26.420 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.605 3.606 24.937 1.00 0.00 H new ATOM 0 HG SER A 5 -9.684 2.231 26.803 1.00 0.00 H new ATOM 48 N SER A 6 -8.032 3.367 22.949 1.00 0.00 N ATOM 49 CA SER A 6 -7.824 2.612 21.719 1.00 0.00 C ATOM 50 C SER A 6 -7.829 3.539 20.506 1.00 0.00 C ATOM 51 O SER A 6 -8.878 4.023 20.085 1.00 0.00 O ATOM 52 CB SER A 6 -8.908 1.543 21.562 1.00 0.00 C ATOM 53 OG SER A 6 -8.677 0.749 20.411 1.00 0.00 O ATOM 0 H SER A 6 -8.867 3.952 22.949 1.00 0.00 H new ATOM 0 HA SER A 6 -6.850 2.126 21.780 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.928 0.908 22.448 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.886 2.020 21.489 1.00 0.00 H new ATOM 0 HG SER A 6 -9.382 0.073 20.333 1.00 0.00 H new ATOM 59 N GLY A 7 -6.646 3.780 19.950 1.00 0.00 N ATOM 60 CA GLY A 7 -6.534 4.648 18.791 1.00 0.00 C ATOM 61 C GLY A 7 -5.102 5.057 18.509 1.00 0.00 C ATOM 62 O GLY A 7 -4.510 5.859 19.231 1.00 0.00 O ATOM 0 H GLY A 7 -5.763 3.390 20.281 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.941 4.138 17.918 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.139 5.541 18.950 1.00 0.00 H new ATOM 66 N PRO A 8 -4.523 4.497 17.437 1.00 0.00 N ATOM 67 CA PRO A 8 -3.144 4.793 17.037 1.00 0.00 C ATOM 68 C PRO A 8 -2.987 6.213 16.503 1.00 0.00 C ATOM 69 O PRO A 8 -3.965 6.848 16.109 1.00 0.00 O ATOM 70 CB PRO A 8 -2.869 3.772 15.930 1.00 0.00 C ATOM 71 CG PRO A 8 -4.212 3.443 15.376 1.00 0.00 C ATOM 72 CD PRO A 8 -5.170 3.533 16.531 1.00 0.00 C ATOM 0 HA PRO A 8 -2.453 4.728 17.877 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.215 4.186 15.163 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.375 2.884 16.324 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.489 4.139 14.584 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.220 2.444 14.939 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.153 3.879 16.212 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.313 2.565 17.011 1.00 0.00 H new ATOM 80 N GLU A 9 -1.752 6.703 16.492 1.00 0.00 N ATOM 81 CA GLU A 9 -1.468 8.048 16.006 1.00 0.00 C ATOM 82 C GLU A 9 -1.322 8.058 14.487 1.00 0.00 C ATOM 83 O GLU A 9 -2.045 8.767 13.788 1.00 0.00 O ATOM 84 CB GLU A 9 -0.194 8.591 16.656 1.00 0.00 C ATOM 85 CG GLU A 9 -0.068 10.104 16.578 1.00 0.00 C ATOM 86 CD GLU A 9 -1.313 10.818 17.067 1.00 0.00 C ATOM 87 OE1 GLU A 9 -1.563 10.806 18.290 1.00 0.00 O ATOM 88 OE2 GLU A 9 -2.037 11.390 16.225 1.00 0.00 O ATOM 0 H GLU A 9 -0.932 6.189 16.814 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.307 8.689 16.277 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.172 8.286 17.702 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.672 8.137 16.174 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.788 10.425 17.172 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.133 10.396 15.547 1.00 0.00 H new ATOM 95 N GLY A 10 -0.380 7.267 13.984 1.00 0.00 N ATOM 96 CA GLY A 10 -0.154 7.200 12.552 1.00 0.00 C ATOM 97 C GLY A 10 0.867 6.145 12.174 1.00 0.00 C ATOM 98 O GLY A 10 1.989 6.469 11.786 1.00 0.00 O ATOM 0 H GLY A 10 0.231 6.671 14.543 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.097 6.986 12.048 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.184 8.173 12.195 1.00 0.00 H new ATOM 102 N SER A 11 0.478 4.880 12.289 1.00 0.00 N ATOM 103 CA SER A 11 1.370 3.773 11.962 1.00 0.00 C ATOM 104 C SER A 11 0.601 2.457 11.895 1.00 0.00 C ATOM 105 O SER A 11 -0.457 2.312 12.507 1.00 0.00 O ATOM 106 CB SER A 11 2.490 3.670 12.999 1.00 0.00 C ATOM 107 OG SER A 11 2.012 3.119 14.214 1.00 0.00 O ATOM 0 H SER A 11 -0.449 4.595 12.606 1.00 0.00 H new ATOM 0 HA SER A 11 1.807 3.968 10.983 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.296 3.050 12.607 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.910 4.659 13.185 1.00 0.00 H new ATOM 0 HG SER A 11 2.747 3.062 14.859 1.00 0.00 H new ATOM 113 N TRP A 12 1.141 1.502 11.147 1.00 0.00 N ATOM 114 CA TRP A 12 0.507 0.197 10.999 1.00 0.00 C ATOM 115 C TRP A 12 1.436 -0.917 11.468 1.00 0.00 C ATOM 116 O TRP A 12 2.632 -0.905 11.175 1.00 0.00 O ATOM 117 CB TRP A 12 0.107 -0.036 9.541 1.00 0.00 C ATOM 118 CG TRP A 12 1.258 0.065 8.586 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.784 1.207 8.054 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.023 -1.019 8.049 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.830 0.899 7.218 1.00 0.00 N ATOM 122 CE2 TRP A 12 2.997 -0.461 7.199 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.981 -2.407 8.205 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.919 -1.243 6.508 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.896 -3.183 7.518 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.855 -2.599 6.679 1.00 0.00 C ATOM 0 H TRP A 12 2.016 1.607 10.634 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.388 0.184 11.621 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.346 -1.023 9.449 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.654 0.692 9.260 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.430 2.206 8.260 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.391 1.573 6.697 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.247 -2.865 8.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.658 -0.795 5.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.871 -4.257 7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.557 -3.232 6.157 1.00 0.00 H new ATOM 137 N ASP A 13 0.880 -1.878 12.197 1.00 0.00 N ATOM 138 CA ASP A 13 1.659 -3.000 12.706 1.00 0.00 C ATOM 139 C ASP A 13 1.606 -4.181 11.741 1.00 0.00 C ATOM 140 O ASP A 13 0.550 -4.504 11.197 1.00 0.00 O ATOM 141 CB ASP A 13 1.143 -3.426 14.081 1.00 0.00 C ATOM 142 CG ASP A 13 -0.370 -3.507 14.132 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.008 -2.482 14.448 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.915 -4.596 13.856 1.00 0.00 O ATOM 0 H ASP A 13 -0.108 -1.902 12.449 1.00 0.00 H new ATOM 0 HA ASP A 13 2.696 -2.677 12.800 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.565 -4.397 14.339 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.492 -2.717 14.832 1.00 0.00 H new ATOM 149 N CYS A 14 2.752 -4.820 11.533 1.00 0.00 N ATOM 150 CA CYS A 14 2.837 -5.964 10.633 1.00 0.00 C ATOM 151 C CYS A 14 2.393 -7.244 11.336 1.00 0.00 C ATOM 152 O CYS A 14 2.343 -7.303 12.564 1.00 0.00 O ATOM 153 CB CYS A 14 4.267 -6.124 10.112 1.00 0.00 C ATOM 154 SG CYS A 14 4.508 -7.574 9.036 1.00 0.00 S ATOM 0 H CYS A 14 3.635 -4.565 11.976 1.00 0.00 H new ATOM 0 HA CYS A 14 2.169 -5.783 9.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.544 -5.226 9.561 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.946 -6.199 10.962 1.00 0.00 H new ATOM 159 N GLU A 15 2.073 -8.265 10.547 1.00 0.00 N ATOM 160 CA GLU A 15 1.633 -9.543 11.094 1.00 0.00 C ATOM 161 C GLU A 15 2.612 -10.656 10.732 1.00 0.00 C ATOM 162 O GLU A 15 2.845 -11.574 11.519 1.00 0.00 O ATOM 163 CB GLU A 15 0.235 -9.890 10.577 1.00 0.00 C ATOM 164 CG GLU A 15 0.208 -10.273 9.107 1.00 0.00 C ATOM 165 CD GLU A 15 0.613 -11.716 8.873 1.00 0.00 C ATOM 166 OE1 GLU A 15 0.394 -12.548 9.777 1.00 0.00 O ATOM 167 OE2 GLU A 15 1.149 -12.011 7.784 1.00 0.00 O ATOM 0 H GLU A 15 2.110 -8.232 9.528 1.00 0.00 H new ATOM 0 HA GLU A 15 1.599 -9.452 12.180 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.167 -10.714 11.166 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.424 -9.036 10.733 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.795 -10.112 8.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.878 -9.617 8.552 1.00 0.00 H new ATOM 174 N LEU A 16 3.183 -10.567 9.536 1.00 0.00 N ATOM 175 CA LEU A 16 4.137 -11.566 9.068 1.00 0.00 C ATOM 176 C LEU A 16 5.267 -11.754 10.075 1.00 0.00 C ATOM 177 O LEU A 16 5.638 -12.881 10.405 1.00 0.00 O ATOM 178 CB LEU A 16 4.711 -11.155 7.711 1.00 0.00 C ATOM 179 CG LEU A 16 5.190 -12.296 6.811 1.00 0.00 C ATOM 180 CD1 LEU A 16 6.205 -13.162 7.542 1.00 0.00 C ATOM 181 CD2 LEU A 16 4.011 -13.134 6.341 1.00 0.00 C ATOM 0 H LEU A 16 3.002 -9.813 8.873 1.00 0.00 H new ATOM 0 HA LEU A 16 3.610 -12.514 8.961 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.950 -10.590 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.548 -10.479 7.883 1.00 0.00 H new ATOM 0 HG LEU A 16 5.675 -11.864 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.534 -13.968 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.063 -12.554 7.829 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.746 -13.585 8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.370 -13.941 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.497 -13.556 7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.320 -12.506 5.779 1.00 0.00 H new ATOM 193 N CYS A 17 5.809 -10.643 10.562 1.00 0.00 N ATOM 194 CA CYS A 17 6.896 -10.684 11.533 1.00 0.00 C ATOM 195 C CYS A 17 6.473 -10.038 12.850 1.00 0.00 C ATOM 196 O CYS A 17 7.209 -10.076 13.837 1.00 0.00 O ATOM 197 CB CYS A 17 8.131 -9.972 10.978 1.00 0.00 C ATOM 198 SG CYS A 17 7.887 -8.195 10.661 1.00 0.00 S ATOM 0 H CYS A 17 5.513 -9.703 10.300 1.00 0.00 H new ATOM 0 HA CYS A 17 7.141 -11.729 11.722 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.954 -10.095 11.682 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.430 -10.458 10.049 1.00 0.00 H new ATOM 203 N LEU A 18 5.283 -9.447 12.857 1.00 0.00 N ATOM 204 CA LEU A 18 4.761 -8.794 14.052 1.00 0.00 C ATOM 205 C LEU A 18 5.665 -7.643 14.482 1.00 0.00 C ATOM 206 O LEU A 18 6.000 -7.510 15.659 1.00 0.00 O ATOM 207 CB LEU A 18 4.625 -9.805 15.192 1.00 0.00 C ATOM 208 CG LEU A 18 3.351 -10.650 15.192 1.00 0.00 C ATOM 209 CD1 LEU A 18 3.340 -11.600 16.379 1.00 0.00 C ATOM 210 CD2 LEU A 18 2.119 -9.757 15.210 1.00 0.00 C ATOM 0 H LEU A 18 4.662 -9.407 12.049 1.00 0.00 H new ATOM 0 HA LEU A 18 3.777 -8.390 13.815 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.483 -10.477 15.159 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.679 -9.265 16.138 1.00 0.00 H new ATOM 0 HG LEU A 18 3.332 -11.244 14.278 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.426 -12.193 16.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.203 -12.263 16.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.383 -11.026 17.305 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.221 -10.375 15.210 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.132 -9.137 16.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.120 -9.118 14.327 1.00 0.00 H new ATOM 222 N VAL A 19 6.054 -6.812 13.521 1.00 0.00 N ATOM 223 CA VAL A 19 6.916 -5.670 13.800 1.00 0.00 C ATOM 224 C VAL A 19 6.301 -4.376 13.279 1.00 0.00 C ATOM 225 O VAL A 19 5.997 -4.257 12.092 1.00 0.00 O ATOM 226 CB VAL A 19 8.311 -5.852 13.172 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.165 -4.614 13.399 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.991 -7.090 13.737 1.00 0.00 C ATOM 0 H VAL A 19 5.786 -6.908 12.542 1.00 0.00 H new ATOM 0 HA VAL A 19 7.019 -5.609 14.883 1.00 0.00 H new ATOM 0 HB VAL A 19 8.192 -5.989 12.097 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.146 -4.761 12.948 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.682 -3.750 12.942 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.279 -4.442 14.469 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.975 -7.204 13.283 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.099 -6.985 14.816 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.386 -7.970 13.517 1.00 0.00 H new ATOM 238 N GLN A 20 6.121 -3.410 14.174 1.00 0.00 N ATOM 239 CA GLN A 20 5.541 -2.124 13.803 1.00 0.00 C ATOM 240 C GLN A 20 6.297 -1.503 12.633 1.00 0.00 C ATOM 241 O GLN A 20 7.424 -1.895 12.332 1.00 0.00 O ATOM 242 CB GLN A 20 5.556 -1.170 14.999 1.00 0.00 C ATOM 243 CG GLN A 20 4.605 0.006 14.851 1.00 0.00 C ATOM 244 CD GLN A 20 4.587 0.900 16.075 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.549 1.075 16.714 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.738 1.470 16.409 1.00 0.00 N ATOM 0 H GLN A 20 6.368 -3.493 15.160 1.00 0.00 H new ATOM 0 HA GLN A 20 4.509 -2.294 13.496 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.296 -1.726 15.900 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.569 -0.792 15.139 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.894 0.595 13.980 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.598 -0.367 14.664 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.574 1.297 15.851 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.787 2.081 17.224 1.00 0.00 H new ATOM 255 N ASN A 21 5.669 -0.533 11.977 1.00 0.00 N ATOM 256 CA ASN A 21 6.283 0.142 10.839 1.00 0.00 C ATOM 257 C ASN A 21 5.713 1.547 10.667 1.00 0.00 C ATOM 258 O ASN A 21 4.697 1.894 11.269 1.00 0.00 O ATOM 259 CB ASN A 21 6.064 -0.669 9.560 1.00 0.00 C ATOM 260 CG ASN A 21 6.651 -2.064 9.653 1.00 0.00 C ATOM 261 OD1 ASN A 21 5.808 -3.042 9.963 1.00 0.00 O flip ATOM 262 ND2 ASN A 21 7.849 -2.260 9.446 1.00 0.00 N flip ATOM 0 H ASN A 21 4.736 -0.197 12.214 1.00 0.00 H new ATOM 0 HA ASN A 21 7.353 0.224 11.031 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.996 -0.740 9.357 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.515 -0.143 8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.460 -1.478 9.210 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.230 -3.204 9.510 1.00 0.00 H new ATOM 269 N LYS A 22 6.374 2.351 9.842 1.00 0.00 N ATOM 270 CA LYS A 22 5.934 3.717 9.588 1.00 0.00 C ATOM 271 C LYS A 22 4.624 3.731 8.808 1.00 0.00 C ATOM 272 O LYS A 22 4.262 2.744 8.168 1.00 0.00 O ATOM 273 CB LYS A 22 7.009 4.486 8.815 1.00 0.00 C ATOM 274 CG LYS A 22 8.334 4.585 9.551 1.00 0.00 C ATOM 275 CD LYS A 22 9.249 3.421 9.209 1.00 0.00 C ATOM 276 CE LYS A 22 10.699 3.733 9.550 1.00 0.00 C ATOM 277 NZ LYS A 22 11.248 4.819 8.692 1.00 0.00 N ATOM 0 H LYS A 22 7.218 2.080 9.337 1.00 0.00 H new ATOM 0 HA LYS A 22 5.769 4.203 10.549 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.172 3.998 7.854 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.644 5.491 8.604 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.825 5.523 9.293 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.154 4.604 10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.929 2.533 9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.165 3.191 8.147 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.771 4.026 10.597 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.303 2.834 9.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.286 4.758 8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.880 4.717 7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.962 5.742 9.075 1.00 0.00 H new ATOM 291 N ALA A 23 3.918 4.856 8.865 1.00 0.00 N ATOM 292 CA ALA A 23 2.650 4.998 8.160 1.00 0.00 C ATOM 293 C ALA A 23 2.873 5.216 6.668 1.00 0.00 C ATOM 294 O ALA A 23 2.199 4.610 5.835 1.00 0.00 O ATOM 295 CB ALA A 23 1.846 6.148 8.749 1.00 0.00 C ATOM 0 H ALA A 23 4.203 5.682 9.392 1.00 0.00 H new ATOM 0 HA ALA A 23 2.087 4.073 8.285 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.901 6.243 8.214 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.648 5.951 9.803 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.412 7.074 8.653 1.00 0.00 H new ATOM 301 N ASP A 24 3.821 6.086 6.337 1.00 0.00 N ATOM 302 CA ASP A 24 4.132 6.384 4.943 1.00 0.00 C ATOM 303 C ASP A 24 4.641 5.140 4.222 1.00 0.00 C ATOM 304 O ASP A 24 4.245 4.860 3.091 1.00 0.00 O ATOM 305 CB ASP A 24 5.175 7.500 4.859 1.00 0.00 C ATOM 306 CG ASP A 24 4.565 8.877 5.038 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.741 9.276 4.189 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.912 9.555 6.027 1.00 0.00 O ATOM 0 H ASP A 24 4.387 6.597 7.014 1.00 0.00 H new ATOM 0 HA ASP A 24 3.216 6.716 4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.936 7.341 5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.678 7.451 3.893 1.00 0.00 H new ATOM 313 N SER A 25 5.522 4.397 4.885 1.00 0.00 N ATOM 314 CA SER A 25 6.090 3.185 4.305 1.00 0.00 C ATOM 315 C SER A 25 4.990 2.197 3.930 1.00 0.00 C ATOM 316 O SER A 25 4.238 1.730 4.786 1.00 0.00 O ATOM 317 CB SER A 25 7.064 2.533 5.288 1.00 0.00 C ATOM 318 OG SER A 25 8.251 3.298 5.413 1.00 0.00 O ATOM 0 H SER A 25 5.858 4.613 5.824 1.00 0.00 H new ATOM 0 HA SER A 25 6.630 3.462 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.588 2.432 6.263 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.310 1.527 4.948 1.00 0.00 H new ATOM 0 HG SER A 25 8.917 2.787 5.919 1.00 0.00 H new ATOM 324 N THR A 26 4.902 1.881 2.641 1.00 0.00 N ATOM 325 CA THR A 26 3.895 0.949 2.150 1.00 0.00 C ATOM 326 C THR A 26 4.392 -0.490 2.228 1.00 0.00 C ATOM 327 O THR A 26 3.843 -1.384 1.583 1.00 0.00 O ATOM 328 CB THR A 26 3.498 1.265 0.696 1.00 0.00 C ATOM 329 OG1 THR A 26 3.236 2.666 0.553 1.00 0.00 O ATOM 330 CG2 THR A 26 2.269 0.469 0.284 1.00 0.00 C ATOM 0 H THR A 26 5.516 2.257 1.919 1.00 0.00 H new ATOM 0 HA THR A 26 3.020 1.063 2.791 1.00 0.00 H new ATOM 0 HB THR A 26 4.327 0.983 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.986 2.859 -0.375 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.008 0.710 -0.747 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.482 -0.597 0.365 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.435 0.723 0.938 1.00 0.00 H new ATOM 338 N LYS A 27 5.435 -0.708 3.021 1.00 0.00 N ATOM 339 CA LYS A 27 6.007 -2.040 3.186 1.00 0.00 C ATOM 340 C LYS A 27 6.653 -2.188 4.559 1.00 0.00 C ATOM 341 O LYS A 27 6.763 -1.221 5.313 1.00 0.00 O ATOM 342 CB LYS A 27 7.041 -2.312 2.091 1.00 0.00 C ATOM 343 CG LYS A 27 8.216 -1.349 2.112 1.00 0.00 C ATOM 344 CD LYS A 27 9.022 -1.426 0.826 1.00 0.00 C ATOM 345 CE LYS A 27 10.261 -0.546 0.891 1.00 0.00 C ATOM 346 NZ LYS A 27 11.237 -1.038 1.902 1.00 0.00 N ATOM 0 H LYS A 27 5.902 0.021 3.560 1.00 0.00 H new ATOM 0 HA LYS A 27 5.200 -2.768 3.104 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.414 -3.330 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.552 -2.254 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.851 -0.332 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.860 -1.578 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.317 -2.459 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.399 -1.118 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.737 -0.516 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.969 0.475 1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.200 -0.973 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.169 -0.456 2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.024 -2.029 2.137 1.00 0.00 H new ATOM 360 N CYS A 28 7.082 -3.405 4.878 1.00 0.00 N ATOM 361 CA CYS A 28 7.719 -3.681 6.160 1.00 0.00 C ATOM 362 C CYS A 28 9.234 -3.532 6.057 1.00 0.00 C ATOM 363 O CYS A 28 9.779 -3.353 4.967 1.00 0.00 O ATOM 364 CB CYS A 28 7.365 -5.091 6.636 1.00 0.00 C ATOM 365 SG CYS A 28 7.509 -5.325 8.437 1.00 0.00 S ATOM 0 H CYS A 28 7.000 -4.216 4.265 1.00 0.00 H new ATOM 0 HA CYS A 28 7.349 -2.957 6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.344 -5.320 6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.016 -5.807 6.134 1.00 0.00 H new ATOM 370 N LEU A 29 9.909 -3.606 7.199 1.00 0.00 N ATOM 371 CA LEU A 29 11.362 -3.480 7.239 1.00 0.00 C ATOM 372 C LEU A 29 12.006 -4.769 7.740 1.00 0.00 C ATOM 373 O LEU A 29 13.084 -5.153 7.286 1.00 0.00 O ATOM 374 CB LEU A 29 11.767 -2.311 8.138 1.00 0.00 C ATOM 375 CG LEU A 29 11.173 -2.310 9.547 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.082 -3.058 10.510 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.942 -0.884 10.027 1.00 0.00 C ATOM 0 H LEU A 29 9.473 -3.753 8.110 1.00 0.00 H new ATOM 0 HA LEU A 29 11.714 -3.290 6.225 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.854 -2.304 8.224 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.480 -1.383 7.644 1.00 0.00 H new ATOM 0 HG LEU A 29 10.211 -2.822 9.516 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.643 -3.047 11.508 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.197 -4.089 10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.059 -2.575 10.538 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.519 -0.902 11.031 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.891 -0.347 10.042 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.251 -0.380 9.351 1.00 0.00 H new ATOM 389 N ALA A 30 11.338 -5.433 8.677 1.00 0.00 N ATOM 390 CA ALA A 30 11.844 -6.681 9.236 1.00 0.00 C ATOM 391 C ALA A 30 11.655 -7.837 8.259 1.00 0.00 C ATOM 392 O ALA A 30 12.562 -8.644 8.054 1.00 0.00 O ATOM 393 CB ALA A 30 11.153 -6.986 10.557 1.00 0.00 C ATOM 0 H ALA A 30 10.445 -5.128 9.065 1.00 0.00 H new ATOM 0 HA ALA A 30 12.913 -6.563 9.416 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.540 -7.920 10.963 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.343 -6.177 11.262 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.079 -7.079 10.393 1.00 0.00 H new ATOM 399 N CYS A 31 10.472 -7.910 7.659 1.00 0.00 N ATOM 400 CA CYS A 31 10.163 -8.968 6.704 1.00 0.00 C ATOM 401 C CYS A 31 10.023 -8.403 5.294 1.00 0.00 C ATOM 402 O CYS A 31 10.101 -9.138 4.310 1.00 0.00 O ATOM 403 CB CYS A 31 8.875 -9.688 7.108 1.00 0.00 C ATOM 404 SG CYS A 31 7.366 -8.694 6.884 1.00 0.00 S ATOM 0 H CYS A 31 9.711 -7.249 7.817 1.00 0.00 H new ATOM 0 HA CYS A 31 10.987 -9.682 6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.784 -10.603 6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.950 -9.984 8.154 1.00 0.00 H new ATOM 409 N GLU A 32 9.814 -7.093 5.205 1.00 0.00 N ATOM 410 CA GLU A 32 9.662 -6.430 3.915 1.00 0.00 C ATOM 411 C GLU A 32 8.452 -6.976 3.162 1.00 0.00 C ATOM 412 O GLU A 32 8.501 -7.176 1.948 1.00 0.00 O ATOM 413 CB GLU A 32 10.925 -6.611 3.071 1.00 0.00 C ATOM 414 CG GLU A 32 12.041 -5.644 3.430 1.00 0.00 C ATOM 415 CD GLU A 32 11.943 -4.334 2.673 1.00 0.00 C ATOM 416 OE1 GLU A 32 10.811 -3.915 2.355 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.000 -3.727 2.400 1.00 0.00 O ATOM 0 H GLU A 32 9.746 -6.470 6.010 1.00 0.00 H new ATOM 0 HA GLU A 32 9.506 -5.367 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.288 -7.632 3.190 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.670 -6.484 2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.013 -5.444 4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.003 -6.111 3.218 1.00 0.00 H new ATOM 424 N SER A 33 7.367 -7.217 3.892 1.00 0.00 N ATOM 425 CA SER A 33 6.146 -7.744 3.295 1.00 0.00 C ATOM 426 C SER A 33 5.191 -6.613 2.923 1.00 0.00 C ATOM 427 O SER A 33 5.154 -5.575 3.583 1.00 0.00 O ATOM 428 CB SER A 33 5.457 -8.711 4.260 1.00 0.00 C ATOM 429 OG SER A 33 4.416 -9.422 3.614 1.00 0.00 O ATOM 0 H SER A 33 7.309 -7.056 4.897 1.00 0.00 H new ATOM 0 HA SER A 33 6.418 -8.281 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.188 -9.414 4.659 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.052 -8.157 5.107 1.00 0.00 H new ATOM 0 HG SER A 33 3.993 -10.034 4.252 1.00 0.00 H new ATOM 435 N ALA A 34 4.420 -6.823 1.861 1.00 0.00 N ATOM 436 CA ALA A 34 3.464 -5.824 1.401 1.00 0.00 C ATOM 437 C ALA A 34 2.482 -5.455 2.508 1.00 0.00 C ATOM 438 O ALA A 34 1.933 -6.327 3.182 1.00 0.00 O ATOM 439 CB ALA A 34 2.717 -6.332 0.177 1.00 0.00 C ATOM 0 H ALA A 34 4.439 -7.677 1.303 1.00 0.00 H new ATOM 0 HA ALA A 34 4.017 -4.926 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.006 -5.575 -0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.428 -6.539 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.181 -7.246 0.431 1.00 0.00 H new ATOM 445 N LYS A 35 2.264 -4.157 2.690 1.00 0.00 N ATOM 446 CA LYS A 35 1.347 -3.671 3.714 1.00 0.00 C ATOM 447 C LYS A 35 -0.088 -4.081 3.399 1.00 0.00 C ATOM 448 O LYS A 35 -0.550 -3.986 2.262 1.00 0.00 O ATOM 449 CB LYS A 35 1.440 -2.148 3.830 1.00 0.00 C ATOM 450 CG LYS A 35 0.516 -1.560 4.882 1.00 0.00 C ATOM 451 CD LYS A 35 0.567 -0.041 4.884 1.00 0.00 C ATOM 452 CE LYS A 35 -0.697 0.558 5.481 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.806 0.613 4.489 1.00 0.00 N ATOM 0 H LYS A 35 2.710 -3.422 2.141 1.00 0.00 H new ATOM 0 HA LYS A 35 1.634 -4.120 4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.468 -1.872 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.205 -1.703 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.506 -1.890 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.798 -1.936 5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.434 0.294 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.696 0.321 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.008 -0.034 6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.486 1.563 5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.650 1.027 4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.519 1.199 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.025 -0.349 4.160 1.00 0.00 H new ATOM 467 N PRO A 36 -0.811 -4.547 4.428 1.00 0.00 N ATOM 468 CA PRO A 36 -2.204 -4.979 4.286 1.00 0.00 C ATOM 469 C PRO A 36 -3.149 -3.811 4.023 1.00 0.00 C ATOM 470 O PRO A 36 -3.443 -3.024 4.922 1.00 0.00 O ATOM 471 CB PRO A 36 -2.515 -5.625 5.638 1.00 0.00 C ATOM 472 CG PRO A 36 -1.574 -4.977 6.593 1.00 0.00 C ATOM 473 CD PRO A 36 -0.323 -4.688 5.811 1.00 0.00 C ATOM 0 HA PRO A 36 -2.338 -5.650 3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.552 -5.456 5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.365 -6.704 5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.001 -4.060 6.999 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.363 -5.632 7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.167 -3.779 6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.403 -5.496 5.901 1.00 0.00 H new ATOM 481 N GLY A 37 -3.623 -3.706 2.786 1.00 0.00 N ATOM 482 CA GLY A 37 -4.530 -2.631 2.428 1.00 0.00 C ATOM 483 C GLY A 37 -4.963 -2.696 0.976 1.00 0.00 C ATOM 484 O GLY A 37 -5.345 -3.757 0.481 1.00 0.00 O ATOM 0 H GLY A 37 -3.395 -4.346 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.411 -2.674 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.045 -1.673 2.617 1.00 0.00 H new ATOM 488 N THR A 38 -4.903 -1.558 0.291 1.00 0.00 N ATOM 489 CA THR A 38 -5.295 -1.489 -1.111 1.00 0.00 C ATOM 490 C THR A 38 -4.156 -0.957 -1.974 1.00 0.00 C ATOM 491 O THR A 38 -3.871 0.240 -1.974 1.00 0.00 O ATOM 492 CB THR A 38 -6.533 -0.594 -1.306 1.00 0.00 C ATOM 493 OG1 THR A 38 -7.602 -1.048 -0.469 1.00 0.00 O ATOM 494 CG2 THR A 38 -6.982 -0.600 -2.759 1.00 0.00 C ATOM 0 H THR A 38 -4.587 -0.672 0.685 1.00 0.00 H new ATOM 0 HA THR A 38 -5.539 -2.505 -1.421 1.00 0.00 H new ATOM 0 HB THR A 38 -6.264 0.426 -1.030 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.385 -0.473 -0.597 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.858 0.039 -2.872 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.176 -0.226 -3.390 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.234 -1.617 -3.058 1.00 0.00 H new ATOM 502 N LYS A 39 -3.508 -1.854 -2.710 1.00 0.00 N ATOM 503 CA LYS A 39 -2.401 -1.476 -3.580 1.00 0.00 C ATOM 504 C LYS A 39 -2.881 -0.564 -4.705 1.00 0.00 C ATOM 505 O LYS A 39 -4.009 -0.690 -5.180 1.00 0.00 O ATOM 506 CB LYS A 39 -1.738 -2.723 -4.168 1.00 0.00 C ATOM 507 CG LYS A 39 -2.615 -3.469 -5.158 1.00 0.00 C ATOM 508 CD LYS A 39 -2.098 -4.875 -5.411 1.00 0.00 C ATOM 509 CE LYS A 39 -3.036 -5.659 -6.317 1.00 0.00 C ATOM 510 NZ LYS A 39 -4.149 -6.287 -5.554 1.00 0.00 N ATOM 0 H LYS A 39 -3.731 -2.849 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.670 -0.932 -2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.812 -2.432 -4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.467 -3.397 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.635 -3.518 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.653 -2.919 -6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.109 -4.824 -5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.985 -5.399 -4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.447 -4.994 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.473 -6.432 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.765 -6.812 -6.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.759 -6.941 -4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.702 -5.548 -5.075 1.00 0.00 H new ATOM 524 N SER A 40 -2.016 0.353 -5.126 1.00 0.00 N ATOM 525 CA SER A 40 -2.352 1.287 -6.194 1.00 0.00 C ATOM 526 C SER A 40 -2.537 0.554 -7.519 1.00 0.00 C ATOM 527 O SER A 40 -1.581 0.031 -8.091 1.00 0.00 O ATOM 528 CB SER A 40 -1.261 2.350 -6.334 1.00 0.00 C ATOM 529 OG SER A 40 -1.171 3.146 -5.165 1.00 0.00 O ATOM 0 H SER A 40 -1.077 0.469 -4.744 1.00 0.00 H new ATOM 0 HA SER A 40 -3.292 1.774 -5.934 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.302 1.868 -6.524 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.475 2.984 -7.194 1.00 0.00 H new ATOM 0 HG SER A 40 -0.465 3.816 -5.279 1.00 0.00 H new ATOM 535 N GLY A 41 -3.775 0.521 -8.003 1.00 0.00 N ATOM 536 CA GLY A 41 -4.064 -0.150 -9.257 1.00 0.00 C ATOM 537 C GLY A 41 -5.440 -0.786 -9.270 1.00 0.00 C ATOM 538 O GLY A 41 -5.590 -1.951 -9.640 1.00 0.00 O ATOM 0 H GLY A 41 -4.583 0.947 -7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.991 0.567 -10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.311 -0.917 -9.437 1.00 0.00 H new ATOM 542 N PHE A 42 -6.448 -0.021 -8.865 1.00 0.00 N ATOM 543 CA PHE A 42 -7.819 -0.517 -8.829 1.00 0.00 C ATOM 544 C PHE A 42 -8.628 0.036 -9.999 1.00 0.00 C ATOM 545 O PHE A 42 -9.460 -0.662 -10.579 1.00 0.00 O ATOM 546 CB PHE A 42 -8.487 -0.137 -7.507 1.00 0.00 C ATOM 547 CG PHE A 42 -9.577 -1.084 -7.091 1.00 0.00 C ATOM 548 CD1 PHE A 42 -9.271 -2.280 -6.464 1.00 0.00 C ATOM 549 CD2 PHE A 42 -10.907 -0.777 -7.328 1.00 0.00 C ATOM 550 CE1 PHE A 42 -10.271 -3.153 -6.081 1.00 0.00 C ATOM 551 CE2 PHE A 42 -11.912 -1.646 -6.948 1.00 0.00 C ATOM 552 CZ PHE A 42 -11.594 -2.835 -6.323 1.00 0.00 C ATOM 0 H PHE A 42 -6.341 0.945 -8.557 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.788 -1.603 -8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.730 -0.101 -6.724 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.903 0.867 -7.595 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -8.239 -2.533 -6.272 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -11.161 0.153 -7.816 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -10.019 -4.083 -5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -12.945 -1.395 -7.140 1.00 0.00 H new ATOM 0 HZ PHE A 42 -12.378 -3.515 -6.024 1.00 0.00 H new ATOM 562 N LYS A 43 -8.378 1.296 -10.339 1.00 0.00 N ATOM 563 CA LYS A 43 -9.081 1.945 -11.439 1.00 0.00 C ATOM 564 C LYS A 43 -8.100 2.635 -12.381 1.00 0.00 C ATOM 565 O LYS A 43 -6.985 2.977 -11.989 1.00 0.00 O ATOM 566 CB LYS A 43 -10.087 2.964 -10.898 1.00 0.00 C ATOM 567 CG LYS A 43 -11.164 3.345 -11.899 1.00 0.00 C ATOM 568 CD LYS A 43 -12.192 2.238 -12.062 1.00 0.00 C ATOM 569 CE LYS A 43 -13.485 2.762 -12.667 1.00 0.00 C ATOM 570 NZ LYS A 43 -14.176 3.716 -11.756 1.00 0.00 N ATOM 0 H LYS A 43 -7.694 1.888 -9.868 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.615 1.177 -11.998 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.561 2.556 -10.005 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.552 3.863 -10.592 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.660 4.258 -11.570 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.705 3.561 -12.864 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.784 1.452 -12.698 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.400 1.787 -11.092 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.269 3.256 -13.614 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.148 1.925 -12.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.188 3.751 -11.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.061 3.401 -10.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.762 4.664 -11.867 1.00 0.00 H new ATOM 584 N GLY A 44 -8.523 2.838 -13.625 1.00 0.00 N ATOM 585 CA GLY A 44 -7.669 3.488 -14.602 1.00 0.00 C ATOM 586 C GLY A 44 -8.194 4.848 -15.018 1.00 0.00 C ATOM 587 O GLY A 44 -8.364 5.119 -16.207 1.00 0.00 O ATOM 0 H GLY A 44 -9.442 2.564 -13.974 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.667 3.600 -14.187 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.580 2.852 -15.482 1.00 0.00 H new ATOM 591 N PHE A 45 -8.454 5.706 -14.036 1.00 0.00 N ATOM 592 CA PHE A 45 -8.966 7.044 -14.306 1.00 0.00 C ATOM 593 C PHE A 45 -7.972 8.109 -13.851 1.00 0.00 C ATOM 594 O PHE A 45 -7.209 7.898 -12.908 1.00 0.00 O ATOM 595 CB PHE A 45 -10.309 7.251 -13.604 1.00 0.00 C ATOM 596 CG PHE A 45 -11.179 8.282 -14.264 1.00 0.00 C ATOM 597 CD1 PHE A 45 -10.896 9.632 -14.132 1.00 0.00 C ATOM 598 CD2 PHE A 45 -12.279 7.902 -15.015 1.00 0.00 C ATOM 599 CE1 PHE A 45 -11.694 10.584 -14.739 1.00 0.00 C ATOM 600 CE2 PHE A 45 -13.080 8.849 -15.624 1.00 0.00 C ATOM 601 CZ PHE A 45 -12.788 10.192 -15.485 1.00 0.00 C ATOM 0 H PHE A 45 -8.318 5.498 -13.047 1.00 0.00 H new ATOM 0 HA PHE A 45 -9.108 7.141 -15.382 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -10.844 6.302 -13.574 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -10.128 7.548 -12.571 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.043 9.944 -13.548 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -12.513 6.854 -15.126 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -11.462 11.633 -14.630 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -13.934 8.539 -16.208 1.00 0.00 H new ATOM 0 HZ PHE A 45 -13.414 10.934 -15.959 1.00 0.00 H new ATOM 611 N ASP A 46 -7.987 9.251 -14.528 1.00 0.00 N ATOM 612 CA ASP A 46 -7.088 10.350 -14.194 1.00 0.00 C ATOM 613 C ASP A 46 -7.844 11.480 -13.503 1.00 0.00 C ATOM 614 O ASP A 46 -8.710 12.120 -14.102 1.00 0.00 O ATOM 615 CB ASP A 46 -6.400 10.876 -15.455 1.00 0.00 C ATOM 616 CG ASP A 46 -5.063 11.524 -15.157 1.00 0.00 C ATOM 617 OD1 ASP A 46 -4.442 11.163 -14.135 1.00 0.00 O ATOM 618 OD2 ASP A 46 -4.636 12.393 -15.946 1.00 0.00 O ATOM 0 H ASP A 46 -8.612 9.441 -15.312 1.00 0.00 H new ATOM 0 HA ASP A 46 -6.331 9.971 -13.508 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.254 10.054 -16.156 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.050 11.600 -15.945 1.00 0.00 H new ATOM 623 N THR A 47 -7.514 11.721 -12.238 1.00 0.00 N ATOM 624 CA THR A 47 -8.163 12.772 -11.465 1.00 0.00 C ATOM 625 C THR A 47 -7.678 14.151 -11.897 1.00 0.00 C ATOM 626 O THR A 47 -8.498 15.055 -12.051 1.00 0.00 O ATOM 627 CB THR A 47 -7.906 12.599 -9.956 1.00 0.00 C ATOM 628 OG1 THR A 47 -8.573 13.633 -9.224 1.00 0.00 O ATOM 629 CG2 THR A 47 -6.416 12.637 -9.653 1.00 0.00 C ATOM 0 H THR A 47 -6.800 11.202 -11.727 1.00 0.00 H new ATOM 0 HA THR A 47 -9.233 12.690 -11.656 1.00 0.00 H new ATOM 0 HB THR A 47 -8.298 11.628 -9.652 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.406 13.515 -8.266 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.259 12.513 -8.581 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.915 11.831 -10.189 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.004 13.595 -9.971 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.838 -7.546 8.779 1.00 0.00 ZN