USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 478 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 ALA N :NH3+ -176:sc= -0.106 (180deg=-0.25) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.0954 F(o=-0.83,f=-0.095) USER MOD Single : A 12 SER OG : rot 61:sc= 1.32 USER MOD Single : A 13 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.011) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 17 SER OG : rot -170:sc= -0.794 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.83) USER MOD Single : A 46 GLN : amide:sc= -0.139 K(o=-0.14,f=-0.68) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0661 USER MOD Single : A 50 HIS : no HE2:sc= -0.602 K(o=-0.6,f=-2.5) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.181) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 81:sc= 1.26 USER MOD Single : A 63 THR OG1 : rot 101:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.143 -3.101 0.760 1.00 21.25 N ATOM 2 CA ALA A 1 2.640 -2.206 -0.276 1.00 63.31 C ATOM 3 C ALA A 1 2.218 -2.683 -1.662 1.00 25.44 C ATOM 4 O ALA A 1 2.294 -1.937 -2.638 1.00 14.03 O ATOM 5 CB ALA A 1 4.154 -2.092 -0.194 1.00 70.14 C ATOM 0 H1 ALA A 1 2.386 -2.718 1.696 1.00 21.25 H new ATOM 0 H2 ALA A 1 1.110 -3.187 0.678 1.00 21.25 H new ATOM 0 H3 ALA A 1 2.578 -4.039 0.647 1.00 21.25 H new ATOM 0 HA ALA A 1 2.203 -1.221 -0.110 1.00 63.31 H new ATOM 0 HB1 ALA A 1 4.511 -1.420 -0.974 1.00 70.14 H new ATOM 0 HB2 ALA A 1 4.437 -1.698 0.782 1.00 70.14 H new ATOM 0 HB3 ALA A 1 4.601 -3.077 -0.331 1.00 70.14 H new ATOM 11 N LYS A 2 1.774 -3.933 -1.743 1.00 52.44 N ATOM 12 CA LYS A 2 1.339 -4.511 -3.009 1.00 74.11 C ATOM 13 C LYS A 2 -0.184 -4.565 -3.088 1.00 52.34 C ATOM 14 O LYS A 2 -0.824 -5.333 -2.371 1.00 70.11 O ATOM 15 CB LYS A 2 1.919 -5.917 -3.176 1.00 63.21 C ATOM 16 CG LYS A 2 2.834 -6.058 -4.381 1.00 32.32 C ATOM 17 CD LYS A 2 2.423 -7.227 -5.260 1.00 65.15 C ATOM 18 CE LYS A 2 2.878 -8.554 -4.672 1.00 63.11 C ATOM 19 NZ LYS A 2 3.726 -9.322 -5.625 1.00 21.03 N1+ ATOM 0 H LYS A 2 1.706 -4.566 -0.946 1.00 52.44 H new ATOM 0 HA LYS A 2 1.704 -3.875 -3.815 1.00 74.11 H new ATOM 0 HB2 LYS A 2 2.474 -6.181 -2.276 1.00 63.21 H new ATOM 0 HB3 LYS A 2 1.100 -6.631 -3.267 1.00 63.21 H new ATOM 0 HG2 LYS A 2 2.813 -5.138 -4.965 1.00 32.32 H new ATOM 0 HG3 LYS A 2 3.861 -6.198 -4.044 1.00 32.32 H new ATOM 0 HD2 LYS A 2 1.339 -7.232 -5.377 1.00 65.15 H new ATOM 0 HD3 LYS A 2 2.850 -7.103 -6.255 1.00 65.15 H new ATOM 0 HE2 LYS A 2 3.437 -8.372 -3.754 1.00 63.11 H new ATOM 0 HE3 LYS A 2 2.006 -9.149 -4.401 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 4.015 -10.220 -5.187 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 3.185 -9.518 -6.491 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 4.571 -8.765 -5.864 1.00 21.03 H new ATOM 33 N ALA A 3 -0.755 -3.746 -3.965 1.00 64.25 N ATOM 34 CA ALA A 3 -2.201 -3.704 -4.140 1.00 31.33 C ATOM 35 C ALA A 3 -2.573 -3.127 -5.501 1.00 23.32 C ATOM 36 O ALA A 3 -1.732 -2.550 -6.193 1.00 25.12 O ATOM 37 CB ALA A 3 -2.845 -2.891 -3.027 1.00 61.53 C ATOM 0 H ALA A 3 -0.238 -3.103 -4.565 1.00 64.25 H new ATOM 0 HA ALA A 3 -2.577 -4.726 -4.092 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -3.925 -2.869 -3.171 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -2.617 -3.348 -2.064 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -2.455 -1.873 -3.047 1.00 61.53 H new ATOM 43 N CYS A 4 -3.836 -3.285 -5.882 1.00 53.13 N ATOM 44 CA CYS A 4 -4.320 -2.780 -7.161 1.00 52.33 C ATOM 45 C CYS A 4 -5.097 -1.480 -6.975 1.00 70.01 C ATOM 46 O CYS A 4 -5.545 -1.165 -5.872 1.00 73.21 O ATOM 47 CB CYS A 4 -5.205 -3.824 -7.843 1.00 32.33 C ATOM 48 SG CYS A 4 -4.326 -4.881 -9.037 1.00 22.35 S ATOM 0 H CYS A 4 -4.544 -3.760 -5.322 1.00 53.13 H new ATOM 0 HA CYS A 4 -3.456 -2.577 -7.794 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -5.657 -4.456 -7.079 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -6.020 -3.314 -8.357 1.00 32.33 H new ATOM 53 N THR A 5 -5.253 -0.730 -8.062 1.00 60.13 N ATOM 54 CA THR A 5 -5.975 0.535 -8.019 1.00 64.22 C ATOM 55 C THR A 5 -7.229 0.483 -8.884 1.00 53.22 C ATOM 56 O THR A 5 -7.249 0.958 -10.020 1.00 44.11 O ATOM 57 CB THR A 5 -5.088 1.703 -8.489 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.947 1.828 -7.634 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.871 3.008 -8.492 1.00 64.43 C ATOM 0 H THR A 5 -4.889 -0.977 -8.982 1.00 60.13 H new ATOM 0 HA THR A 5 -6.261 0.701 -6.980 1.00 64.22 H new ATOM 0 HB THR A 5 -4.757 1.492 -9.506 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.388 2.572 -7.941 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.225 3.819 -8.827 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.723 2.920 -9.167 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.227 3.221 -7.484 1.00 64.43 H new ATOM 67 N PRO A 6 -8.302 -0.109 -8.337 1.00 54.44 N ATOM 68 CA PRO A 6 -9.581 -0.236 -9.043 1.00 32.01 C ATOM 69 C PRO A 6 -10.285 1.105 -9.214 1.00 63.21 C ATOM 70 O PRO A 6 -9.699 2.161 -8.970 1.00 63.10 O ATOM 71 CB PRO A 6 -10.397 -1.157 -8.133 1.00 55.40 C ATOM 72 CG PRO A 6 -9.814 -0.963 -6.776 1.00 74.41 C ATOM 73 CD PRO A 6 -8.349 -0.697 -6.990 1.00 62.15 C ATOM 0 HA PRO A 6 -9.452 -0.619 -10.055 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -11.455 -0.895 -8.150 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -10.321 -2.197 -8.451 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -10.291 -0.129 -6.262 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -9.964 -1.847 -6.157 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.951 -0.014 -6.239 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.762 -1.613 -6.931 1.00 62.15 H new ATOM 81 N LEU A 7 -11.544 1.058 -9.633 1.00 22.22 N ATOM 82 CA LEU A 7 -12.329 2.271 -9.836 1.00 75.40 C ATOM 83 C LEU A 7 -12.463 3.056 -8.536 1.00 30.53 C ATOM 84 O LEU A 7 -12.460 2.480 -7.447 1.00 55.12 O ATOM 85 CB LEU A 7 -13.715 1.919 -10.379 1.00 3.31 C ATOM 86 CG LEU A 7 -14.770 3.023 -10.289 1.00 43.32 C ATOM 87 CD1 LEU A 7 -14.417 4.177 -11.213 1.00 12.44 C ATOM 88 CD2 LEU A 7 -16.148 2.471 -10.626 1.00 1.31 C ATOM 0 H LEU A 7 -12.044 0.193 -9.839 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.809 2.895 -10.563 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.611 1.628 -11.424 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.084 1.046 -9.840 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.789 3.398 -9.266 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -15.179 4.952 -11.135 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -13.449 4.589 -10.927 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -14.369 3.818 -12.241 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.887 3.270 -10.557 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -16.141 2.069 -11.639 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.404 1.678 -9.923 1.00 1.31 H new ATOM 100 N LEU A 8 -12.585 4.374 -8.656 1.00 51.05 N ATOM 101 CA LEU A 8 -12.722 5.239 -7.490 1.00 40.14 C ATOM 102 C LEU A 8 -11.513 5.111 -6.570 1.00 4.43 C ATOM 103 O LEU A 8 -11.647 4.762 -5.397 1.00 30.13 O ATOM 104 CB LEU A 8 -14.000 4.893 -6.723 1.00 72.31 C ATOM 105 CG LEU A 8 -15.301 5.452 -7.300 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.490 5.015 -6.458 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.237 6.971 -7.388 1.00 63.03 C ATOM 0 H LEU A 8 -12.592 4.866 -9.549 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.781 6.270 -7.838 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -14.086 3.808 -6.671 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -13.895 5.254 -5.700 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.429 5.055 -8.307 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.407 5.422 -6.884 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.547 3.927 -6.447 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.369 5.382 -5.439 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.171 7.351 -7.801 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.084 7.387 -6.392 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.409 7.263 -8.034 1.00 63.03 H new ATOM 119 N HIS A 9 -10.333 5.397 -7.110 1.00 61.34 N ATOM 120 CA HIS A 9 -9.099 5.316 -6.335 1.00 23.40 C ATOM 121 C HIS A 9 -8.112 6.396 -6.771 1.00 11.43 C ATOM 122 O HIS A 9 -8.303 7.047 -7.799 1.00 10.21 O ATOM 123 CB HIS A 9 -8.463 3.935 -6.493 1.00 2.14 C ATOM 124 CG HIS A 9 -8.865 2.966 -5.425 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.057 2.380 -5.164 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -7.991 2.492 -4.470 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.883 1.572 -4.067 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.627 1.657 -3.668 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.205 5.687 -8.080 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.347 5.476 -5.286 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.738 3.526 -7.465 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.378 4.041 -6.487 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -10.924 2.514 -5.685 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -6.948 2.762 -4.390 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.649 0.966 -3.606 1.00 33.32 H new ATOM 136 N ASP A 10 -7.059 6.581 -5.984 1.00 21.22 N ATOM 137 CA ASP A 10 -6.043 7.581 -6.289 1.00 11.11 C ATOM 138 C ASP A 10 -5.091 7.078 -7.369 1.00 23.51 C ATOM 139 O ASP A 10 -4.374 6.095 -7.172 1.00 40.04 O ATOM 140 CB ASP A 10 -5.257 7.941 -5.026 1.00 43.23 C ATOM 141 CG ASP A 10 -5.086 9.438 -4.858 1.00 63.15 C ATOM 142 OD1 ASP A 10 -6.015 10.086 -4.330 1.00 64.55 O1- ATOM 143 OD2 ASP A 10 -4.024 9.962 -5.254 1.00 1.34 O ATOM 0 H ASP A 10 -6.886 6.051 -5.130 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.547 8.473 -6.662 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.771 7.537 -4.154 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.276 7.468 -5.065 1.00 43.23 H new ATOM 148 N CYS A 11 -5.089 7.756 -8.511 1.00 14.53 N ATOM 149 CA CYS A 11 -4.227 7.377 -9.625 1.00 71.42 C ATOM 150 C CYS A 11 -3.440 8.580 -10.136 1.00 22.31 C ATOM 151 O CYS A 11 -2.720 8.487 -11.132 1.00 13.31 O ATOM 152 CB CYS A 11 -5.058 6.777 -10.760 1.00 21.42 C ATOM 153 SG CYS A 11 -6.206 7.955 -11.543 1.00 44.44 S ATOM 0 H CYS A 11 -5.675 8.571 -8.690 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.521 6.628 -9.267 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.384 6.383 -11.521 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -5.629 5.933 -10.372 1.00 21.42 H new ATOM 158 N SER A 12 -3.581 9.709 -9.449 1.00 11.31 N ATOM 159 CA SER A 12 -2.886 10.932 -9.835 1.00 72.32 C ATOM 160 C SER A 12 -1.374 10.729 -9.809 1.00 5.00 C ATOM 161 O SER A 12 -0.630 11.431 -10.493 1.00 64.15 O ATOM 162 CB SER A 12 -3.275 12.080 -8.903 1.00 3.54 C ATOM 163 OG SER A 12 -3.165 13.330 -9.561 1.00 62.32 O ATOM 0 H SER A 12 -4.170 9.802 -8.622 1.00 11.31 H new ATOM 0 HA SER A 12 -3.183 11.184 -10.853 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.298 11.938 -8.553 1.00 3.54 H new ATOM 0 HB3 SER A 12 -2.633 12.071 -8.022 1.00 3.54 H new ATOM 0 HG SER A 12 -3.769 13.348 -10.332 1.00 62.32 H new ATOM 169 N HIS A 13 -0.927 9.763 -9.012 1.00 4.34 N ATOM 170 CA HIS A 13 0.496 9.466 -8.895 1.00 2.24 C ATOM 171 C HIS A 13 0.974 8.622 -10.073 1.00 12.33 C ATOM 172 O HIS A 13 2.172 8.538 -10.343 1.00 1.15 O ATOM 173 CB HIS A 13 0.781 8.738 -7.581 1.00 32.34 C ATOM 174 CG HIS A 13 0.718 9.626 -6.378 1.00 52.22 C ATOM 175 ND1 HIS A 13 -0.010 9.313 -5.249 1.00 71.50 N ATOM 176 CD2 HIS A 13 1.297 10.823 -6.130 1.00 15.22 C ATOM 177 CE1 HIS A 13 0.123 10.281 -4.359 1.00 13.24 C ATOM 178 NE2 HIS A 13 0.913 11.209 -4.869 1.00 13.43 N ATOM 0 H HIS A 13 -1.530 9.173 -8.438 1.00 4.34 H new ATOM 0 HA HIS A 13 1.041 10.410 -8.903 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.063 7.927 -7.462 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.770 8.283 -7.635 1.00 32.34 H new ATOM 0 HD2 HIS A 13 1.942 11.373 -6.799 1.00 15.22 H new ATOM 0 HE1 HIS A 13 -0.336 10.309 -3.382 1.00 13.24 H new ATOM 0 HE2 HIS A 13 1.192 12.072 -4.402 1.00 13.43 H new ATOM 186 N ASP A 14 0.029 7.998 -10.767 1.00 31.12 N ATOM 187 CA ASP A 14 0.354 7.159 -11.917 1.00 53.21 C ATOM 188 C ASP A 14 -0.903 6.814 -12.709 1.00 3.22 C ATOM 189 O ASP A 14 -1.795 6.129 -12.210 1.00 63.53 O ATOM 190 CB ASP A 14 1.051 5.878 -11.458 1.00 55.50 C ATOM 191 CG ASP A 14 2.550 5.922 -11.683 1.00 14.23 C ATOM 192 OD1 ASP A 14 2.987 5.655 -12.823 1.00 73.35 O ATOM 193 OD2 ASP A 14 3.285 6.223 -10.720 1.00 75.23 O1- ATOM 0 H ASP A 14 -0.967 8.056 -10.555 1.00 31.12 H new ATOM 0 HA ASP A 14 1.028 7.718 -12.566 1.00 53.21 H new ATOM 0 HB2 ASP A 14 0.850 5.718 -10.399 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.631 5.027 -11.994 1.00 55.50 H new ATOM 198 N ARG A 15 -0.966 7.294 -13.947 1.00 64.03 N ATOM 199 CA ARG A 15 -2.114 7.039 -14.808 1.00 4.32 C ATOM 200 C ARG A 15 -2.148 5.579 -15.250 1.00 4.41 C ATOM 201 O ARG A 15 -3.154 5.102 -15.778 1.00 43.02 O ATOM 202 CB ARG A 15 -2.074 7.953 -16.033 1.00 74.20 C ATOM 203 CG ARG A 15 -1.674 9.383 -15.713 1.00 72.23 C ATOM 204 CD ARG A 15 -1.895 10.304 -16.903 1.00 3.00 C ATOM 205 NE ARG A 15 -0.676 10.497 -17.681 1.00 2.51 N ATOM 206 CZ ARG A 15 -0.534 11.440 -18.606 1.00 10.11 C ATOM 207 NH1 ARG A 15 -1.533 12.272 -18.866 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 0.607 11.553 -19.272 1.00 12.33 N ATOM 0 H ARG A 15 -0.235 7.862 -14.376 1.00 64.03 H new ATOM 0 HA ARG A 15 -3.018 7.249 -14.237 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -1.373 7.542 -16.759 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -3.056 7.957 -16.505 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.253 9.742 -14.862 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -0.625 9.411 -15.420 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -2.672 9.887 -17.544 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -2.257 11.270 -16.551 1.00 3.00 H new ATOM 0 HE ARG A 15 0.111 9.873 -17.505 1.00 2.51 H new ATOM 0 HH11 ARG A 15 -2.412 12.189 -18.356 1.00 41.30 H new ATOM 0 HH12 ARG A 15 -1.422 12.995 -19.576 1.00 41.30 H new ATOM 0 HH21 ARG A 15 1.378 10.915 -19.075 1.00 12.33 H new ATOM 0 HH22 ARG A 15 0.714 12.278 -19.982 1.00 12.33 H new ATOM 222 N HIS A 16 -1.043 4.873 -15.030 1.00 60.52 N ATOM 223 CA HIS A 16 -0.946 3.467 -15.405 1.00 71.22 C ATOM 224 C HIS A 16 -0.909 2.576 -14.168 1.00 51.21 C ATOM 225 O HIS A 16 -0.384 1.463 -14.208 1.00 53.24 O ATOM 226 CB HIS A 16 0.302 3.230 -16.257 1.00 2.14 C ATOM 227 CG HIS A 16 0.075 3.439 -17.722 1.00 60.33 C ATOM 228 ND1 HIS A 16 0.349 2.476 -18.671 1.00 63.05 N ATOM 229 CD2 HIS A 16 -0.404 4.507 -18.401 1.00 10.22 C ATOM 230 CE1 HIS A 16 0.049 2.944 -19.870 1.00 13.22 C ATOM 231 NE2 HIS A 16 -0.410 4.175 -19.733 1.00 11.21 N ATOM 0 H HIS A 16 -0.202 5.252 -14.594 1.00 60.52 H new ATOM 0 HA HIS A 16 -1.830 3.210 -15.989 1.00 71.22 H new ATOM 0 HB2 HIS A 16 1.094 3.900 -15.921 1.00 2.14 H new ATOM 0 HB3 HIS A 16 0.655 2.212 -16.094 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -0.723 5.447 -17.974 1.00 10.22 H new ATOM 0 HE1 HIS A 16 0.160 2.411 -20.803 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -0.719 4.781 -20.493 1.00 11.21 H new ATOM 239 N SER A 17 -1.469 3.073 -13.070 1.00 52.33 N ATOM 240 CA SER A 17 -1.495 2.323 -11.819 1.00 12.24 C ATOM 241 C SER A 17 -2.705 1.395 -11.768 1.00 10.50 C ATOM 242 O SER A 17 -2.619 0.269 -11.275 1.00 72.04 O ATOM 243 CB SER A 17 -1.523 3.281 -10.626 1.00 1.43 C ATOM 244 OG SER A 17 -0.210 3.598 -10.197 1.00 40.44 O ATOM 0 H SER A 17 -1.911 3.991 -13.021 1.00 52.33 H new ATOM 0 HA SER A 17 -0.591 1.717 -11.768 1.00 12.24 H new ATOM 0 HB2 SER A 17 -2.050 4.195 -10.901 1.00 1.43 H new ATOM 0 HB3 SER A 17 -2.078 2.828 -9.805 1.00 1.43 H new ATOM 0 HG SER A 17 -0.252 4.080 -9.344 1.00 40.44 H new ATOM 250 N CYS A 18 -3.833 1.874 -12.280 1.00 11.54 N ATOM 251 CA CYS A 18 -5.062 1.090 -12.294 1.00 21.42 C ATOM 252 C CYS A 18 -4.839 -0.257 -12.976 1.00 75.02 C ATOM 253 O CYS A 18 -4.256 -0.330 -14.058 1.00 62.43 O ATOM 254 CB CYS A 18 -6.174 1.858 -13.010 1.00 4.54 C ATOM 255 SG CYS A 18 -6.776 3.317 -12.099 1.00 3.52 S ATOM 0 H CYS A 18 -3.922 2.803 -12.691 1.00 11.54 H new ATOM 0 HA CYS A 18 -5.361 0.911 -11.261 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.810 2.177 -13.986 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -7.011 1.183 -13.187 1.00 4.54 H new ATOM 260 N CYS A 19 -5.309 -1.323 -12.336 1.00 14.01 N ATOM 261 CA CYS A 19 -5.163 -2.668 -12.877 1.00 14.12 C ATOM 262 C CYS A 19 -6.209 -2.936 -13.955 1.00 4.11 C ATOM 263 O CYS A 19 -7.193 -2.207 -14.075 1.00 63.21 O ATOM 264 CB CYS A 19 -5.286 -3.707 -11.761 1.00 64.14 C ATOM 265 SG CYS A 19 -3.918 -3.672 -10.559 1.00 44.12 S ATOM 0 H CYS A 19 -5.795 -1.280 -11.440 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.174 -2.746 -13.327 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -6.225 -3.546 -11.231 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -5.338 -4.700 -12.208 1.00 64.14 H new ATOM 270 N ARG A 20 -5.988 -3.989 -14.737 1.00 63.15 N ATOM 271 CA ARG A 20 -6.911 -4.354 -15.805 1.00 50.20 C ATOM 272 C ARG A 20 -8.114 -5.110 -15.249 1.00 71.41 C ATOM 273 O ARG A 20 -8.044 -5.706 -14.175 1.00 52.45 O ATOM 274 CB ARG A 20 -6.198 -5.210 -16.853 1.00 51.04 C ATOM 275 CG ARG A 20 -7.037 -5.481 -18.091 1.00 31.45 C ATOM 276 CD ARG A 20 -6.205 -6.097 -19.205 1.00 23.13 C ATOM 277 NE ARG A 20 -7.035 -6.593 -20.299 1.00 3.25 N ATOM 278 CZ ARG A 20 -7.556 -5.811 -21.238 1.00 61.34 C ATOM 279 NH1 ARG A 20 -7.334 -4.504 -21.216 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -8.302 -6.338 -22.202 1.00 71.55 N ATOM 0 H ARG A 20 -5.178 -4.603 -14.651 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.265 -3.436 -16.274 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.276 -4.711 -17.151 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -5.914 -6.161 -16.401 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.858 -6.151 -17.836 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.483 -4.550 -18.441 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.506 -5.354 -19.589 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -5.610 -6.916 -18.802 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.225 -7.594 -20.345 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -6.762 -4.096 -20.477 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -7.735 -3.906 -21.938 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -8.475 -7.343 -22.221 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -8.702 -5.738 -22.923 1.00 71.55 H new ATOM 294 N GLY A 21 -9.219 -5.078 -15.989 1.00 41.01 N ATOM 295 CA GLY A 21 -10.423 -5.763 -15.554 1.00 33.54 C ATOM 296 C GLY A 21 -10.670 -7.046 -16.322 1.00 54.45 C ATOM 297 O GLY A 21 -9.752 -7.603 -16.924 1.00 2.41 O ATOM 0 H GLY A 21 -9.302 -4.590 -16.881 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.344 -5.989 -14.491 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.279 -5.099 -15.676 1.00 33.54 H new ATOM 301 N ASP A 22 -11.912 -7.517 -16.299 1.00 31.42 N ATOM 302 CA ASP A 22 -12.277 -8.744 -16.999 1.00 23.42 C ATOM 303 C ASP A 22 -12.423 -8.492 -18.496 1.00 70.11 C ATOM 304 O ASP A 22 -12.128 -9.364 -19.313 1.00 13.32 O ATOM 305 CB ASP A 22 -13.581 -9.309 -16.434 1.00 13.43 C ATOM 306 CG ASP A 22 -13.798 -10.759 -16.819 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.090 -11.245 -17.727 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -14.675 -11.408 -16.212 1.00 24.30 O ATOM 0 H ASP A 22 -12.683 -7.068 -15.804 1.00 31.42 H new ATOM 0 HA ASP A 22 -11.479 -9.471 -16.848 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -13.571 -9.222 -15.348 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.419 -8.711 -16.794 1.00 13.43 H new ATOM 313 N MET A 23 -12.881 -7.296 -18.848 1.00 4.40 N ATOM 314 CA MET A 23 -13.067 -6.931 -20.248 1.00 32.14 C ATOM 315 C MET A 23 -11.904 -6.078 -20.746 1.00 54.14 C ATOM 316 O MET A 23 -11.115 -6.516 -21.584 1.00 73.11 O ATOM 317 CB MET A 23 -14.384 -6.174 -20.429 1.00 54.31 C ATOM 318 CG MET A 23 -15.599 -6.940 -19.934 1.00 64.25 C ATOM 319 SD MET A 23 -17.147 -6.074 -20.261 1.00 32.43 S ATOM 320 CE MET A 23 -18.007 -6.324 -18.710 1.00 53.13 C ATOM 0 H MET A 23 -13.130 -6.563 -18.184 1.00 4.40 H new ATOM 0 HA MET A 23 -13.100 -7.848 -20.836 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.323 -5.224 -19.898 1.00 54.31 H new ATOM 0 HB3 MET A 23 -14.517 -5.941 -21.485 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.627 -7.919 -20.413 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.503 -7.112 -18.862 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.985 -5.845 -18.755 1.00 53.13 H new ATOM 0 HE2 MET A 23 -18.134 -7.392 -18.532 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.426 -5.887 -17.897 1.00 53.13 H new ATOM 330 N PHE A 24 -11.803 -4.860 -20.225 1.00 73.42 N ATOM 331 CA PHE A 24 -10.737 -3.946 -20.618 1.00 60.33 C ATOM 332 C PHE A 24 -10.097 -3.298 -19.393 1.00 14.43 C ATOM 333 O PHE A 24 -10.578 -3.455 -18.271 1.00 5.13 O ATOM 334 CB PHE A 24 -11.281 -2.866 -21.554 1.00 63.35 C ATOM 335 CG PHE A 24 -12.044 -3.417 -22.725 1.00 55.20 C ATOM 336 CD1 PHE A 24 -13.379 -3.762 -22.599 1.00 62.11 C ATOM 337 CD2 PHE A 24 -11.423 -3.590 -23.953 1.00 75.10 C ATOM 338 CE1 PHE A 24 -14.083 -4.269 -23.675 1.00 2.04 C ATOM 339 CE2 PHE A 24 -12.123 -4.096 -25.033 1.00 74.42 C ATOM 340 CZ PHE A 24 -13.454 -4.437 -24.893 1.00 20.41 C ATOM 0 H PHE A 24 -12.447 -4.483 -19.529 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.975 -4.521 -21.143 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.932 -2.200 -20.988 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -10.451 -2.264 -21.922 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.876 -3.633 -21.649 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -10.382 -3.327 -24.067 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -15.124 -4.534 -23.563 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -11.629 -4.224 -25.985 1.00 74.42 H new ATOM 0 HZ PHE A 24 -14.002 -4.834 -25.735 1.00 20.41 H new ATOM 350 N LYS A 25 -9.008 -2.570 -19.618 1.00 74.21 N ATOM 351 CA LYS A 25 -8.301 -1.897 -18.535 1.00 65.24 C ATOM 352 C LYS A 25 -8.939 -0.546 -18.225 1.00 1.04 C ATOM 353 O LYS A 25 -9.438 0.135 -19.121 1.00 73.41 O ATOM 354 CB LYS A 25 -6.827 -1.705 -18.902 1.00 31.12 C ATOM 355 CG LYS A 25 -6.086 -0.764 -17.969 1.00 52.44 C ATOM 356 CD LYS A 25 -4.627 -1.162 -17.818 1.00 73.13 C ATOM 357 CE LYS A 25 -3.735 -0.385 -18.774 1.00 24.02 C ATOM 358 NZ LYS A 25 -2.836 -1.285 -19.549 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.596 -2.431 -20.541 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.369 -2.524 -17.646 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.330 -2.675 -18.896 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.762 -1.320 -19.920 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.148 0.254 -18.353 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.568 -0.766 -16.991 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.305 -0.984 -16.792 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.519 -2.230 -18.005 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -4.354 0.190 -19.462 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -3.135 0.330 -18.211 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -2.244 -0.718 -20.189 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.227 -1.816 -18.894 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.408 -1.951 -20.106 1.00 44.14 H new ATOM 372 N TYR A 26 -8.917 -0.164 -16.953 1.00 61.11 N ATOM 373 CA TYR A 26 -9.495 1.104 -16.526 1.00 1.42 C ATOM 374 C TYR A 26 -8.609 2.274 -16.944 1.00 20.54 C ATOM 375 O TYR A 26 -7.453 2.087 -17.325 1.00 22.54 O ATOM 376 CB TYR A 26 -9.691 1.114 -15.009 1.00 34.15 C ATOM 377 CG TYR A 26 -10.522 -0.040 -14.498 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.668 -0.448 -15.170 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.163 -0.724 -13.343 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.431 -1.502 -14.707 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.918 -1.780 -12.874 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.052 -2.165 -13.558 1.00 53.14 C ATOM 383 OH TYR A 26 -12.809 -3.215 -13.093 1.00 70.51 O ATOM 0 H TYR A 26 -8.505 -0.715 -16.200 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.465 1.214 -17.011 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.715 1.090 -14.525 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.168 2.050 -14.719 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.967 0.068 -16.070 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.277 -0.424 -12.803 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.319 -1.805 -15.241 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.622 -2.302 -11.976 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.405 -3.573 -12.275 1.00 70.51 H new ATOM 393 N VAL A 27 -9.158 3.481 -16.868 1.00 52.44 N ATOM 394 CA VAL A 27 -8.419 4.683 -17.236 1.00 21.04 C ATOM 395 C VAL A 27 -8.364 5.671 -16.076 1.00 24.33 C ATOM 396 O VAL A 27 -9.280 5.733 -15.255 1.00 74.24 O ATOM 397 CB VAL A 27 -9.048 5.377 -18.458 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.560 5.458 -18.307 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.449 6.762 -18.650 1.00 42.13 C ATOM 0 H VAL A 27 -10.113 3.653 -16.555 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.407 4.367 -17.489 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.827 4.783 -19.345 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.987 5.952 -19.180 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.971 4.452 -18.221 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.806 6.028 -17.411 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.905 7.238 -19.518 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.638 7.367 -17.763 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.374 6.675 -18.807 1.00 42.13 H new ATOM 409 N CYS A 28 -7.284 6.443 -16.014 1.00 13.32 N ATOM 410 CA CYS A 28 -7.108 7.429 -14.955 1.00 0.02 C ATOM 411 C CYS A 28 -7.601 8.802 -15.403 1.00 40.22 C ATOM 412 O CYS A 28 -7.038 9.409 -16.314 1.00 61.11 O ATOM 413 CB CYS A 28 -5.636 7.513 -14.546 1.00 0.43 C ATOM 414 SG CYS A 28 -5.308 8.677 -13.184 1.00 72.13 S ATOM 0 H CYS A 28 -6.517 6.404 -16.685 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.699 7.112 -14.096 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.295 6.521 -14.252 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -5.045 7.809 -15.413 1.00 0.43 H new ATOM 419 N ASP A 29 -8.656 9.285 -14.756 1.00 0.02 N ATOM 420 CA ASP A 29 -9.225 10.588 -15.086 1.00 72.44 C ATOM 421 C ASP A 29 -8.617 11.683 -14.214 1.00 32.45 C ATOM 422 O ASP A 29 -8.239 11.440 -13.068 1.00 75.21 O ATOM 423 CB ASP A 29 -10.743 10.563 -14.912 1.00 12.13 C ATOM 424 CG ASP A 29 -11.454 9.963 -16.110 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.795 9.764 -17.152 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.668 9.693 -16.005 1.00 13.24 O ATOM 0 H ASP A 29 -9.135 8.795 -14.000 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.991 10.807 -16.128 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.994 9.990 -14.020 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.104 11.579 -14.750 1.00 12.13 H new ATOM 431 N CYS A 30 -8.527 12.888 -14.765 1.00 30.34 N ATOM 432 CA CYS A 30 -7.965 14.021 -14.040 1.00 24.44 C ATOM 433 C CYS A 30 -8.856 15.252 -14.179 1.00 71.32 C ATOM 434 O CYS A 30 -9.392 15.526 -15.253 1.00 53.31 O ATOM 435 CB CYS A 30 -6.559 14.335 -14.554 1.00 44.11 C ATOM 436 SG CYS A 30 -5.291 13.133 -14.036 1.00 33.41 S ATOM 0 H CYS A 30 -8.836 13.106 -15.712 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.908 13.753 -12.985 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.583 14.375 -15.643 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.269 15.326 -14.205 1.00 44.11 H new ATOM 441 N PHE A 31 -9.010 15.990 -13.085 1.00 35.24 N ATOM 442 CA PHE A 31 -9.836 17.192 -13.084 1.00 12.44 C ATOM 443 C PHE A 31 -9.250 18.254 -12.158 1.00 74.22 C ATOM 444 O PHE A 31 -8.290 17.998 -11.431 1.00 31.22 O ATOM 445 CB PHE A 31 -11.264 16.854 -12.650 1.00 53.31 C ATOM 446 CG PHE A 31 -12.057 16.139 -13.707 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.751 16.851 -14.672 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.109 14.754 -13.734 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.482 16.194 -15.645 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.838 14.092 -14.704 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.525 14.814 -15.662 1.00 35.33 C ATOM 0 H PHE A 31 -8.574 15.777 -12.188 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.856 17.590 -14.099 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.226 16.235 -11.754 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.781 17.775 -12.379 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -12.721 17.931 -14.664 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.573 14.185 -12.988 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -14.019 16.760 -16.391 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.871 13.013 -14.713 1.00 23.24 H new ATOM 0 HZ PHE A 31 -14.094 14.300 -16.422 1.00 35.33 H new ATOM 461 N TYR A 32 -9.835 19.446 -12.190 1.00 54.30 N ATOM 462 CA TYR A 32 -9.370 20.548 -11.357 1.00 4.32 C ATOM 463 C TYR A 32 -10.542 21.394 -10.867 1.00 33.41 C ATOM 464 O TYR A 32 -11.593 21.473 -11.503 1.00 61.03 O ATOM 465 CB TYR A 32 -8.386 21.424 -12.135 1.00 64.20 C ATOM 466 CG TYR A 32 -7.478 20.642 -13.058 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.884 20.308 -14.344 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.217 20.235 -12.642 1.00 34.33 C ATOM 469 CE1 TYR A 32 -7.058 19.593 -15.190 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.384 19.521 -13.482 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.810 19.202 -14.754 1.00 3.23 C ATOM 472 OH TYR A 32 -4.983 18.489 -15.594 1.00 41.40 O ATOM 0 H TYR A 32 -10.632 19.674 -12.784 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.863 20.124 -10.490 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -8.946 22.152 -12.721 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.775 21.986 -11.428 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.861 20.612 -14.688 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.882 20.481 -11.645 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -7.388 19.342 -16.187 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.405 19.215 -13.144 1.00 71.32 H new ATOM 0 HH TYR A 32 -4.140 18.293 -15.134 1.00 41.40 H new ATOM 482 N PRO A 33 -10.359 22.042 -9.708 1.00 12.43 N ATOM 483 CA PRO A 33 -11.388 22.895 -9.106 1.00 62.13 C ATOM 484 C PRO A 33 -11.616 24.176 -9.900 1.00 41.52 C ATOM 485 O PRO A 33 -11.203 25.257 -9.482 1.00 21.12 O ATOM 486 CB PRO A 33 -10.818 23.217 -7.723 1.00 52.53 C ATOM 487 CG PRO A 33 -9.342 23.084 -7.881 1.00 2.51 C ATOM 488 CD PRO A 33 -9.131 21.995 -8.895 1.00 60.44 C ATOM 0 HA PRO A 33 -12.360 22.402 -9.077 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.093 24.223 -7.406 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.199 22.529 -6.968 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -8.899 24.022 -8.217 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -8.869 22.831 -6.932 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.242 22.176 -9.499 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -9.001 21.023 -8.419 1.00 60.44 H new ATOM 496 N GLU A 34 -12.277 24.047 -11.046 1.00 62.33 N ATOM 497 CA GLU A 34 -12.559 25.196 -11.898 1.00 54.52 C ATOM 498 C GLU A 34 -11.274 25.938 -12.255 1.00 40.43 C ATOM 499 O GLU A 34 -11.294 27.134 -12.544 1.00 3.14 O ATOM 500 CB GLU A 34 -13.534 26.148 -11.202 1.00 1.04 C ATOM 501 CG GLU A 34 -14.978 25.677 -11.240 1.00 10.22 C ATOM 502 CD GLU A 34 -15.852 26.391 -10.227 1.00 3.51 C ATOM 503 OE1 GLU A 34 -15.311 26.860 -9.204 1.00 41.44 O1- ATOM 504 OE2 GLU A 34 -17.076 26.481 -10.458 1.00 34.24 O ATOM 0 H GLU A 34 -12.627 23.159 -11.406 1.00 62.33 H new ATOM 0 HA GLU A 34 -13.014 24.830 -12.818 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -13.228 26.271 -10.163 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -13.468 27.129 -11.672 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -15.382 25.837 -12.240 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -15.011 24.604 -11.051 1.00 10.22 H new ATOM 511 N GLY A 35 -10.157 25.218 -12.232 1.00 63.15 N ATOM 512 CA GLY A 35 -8.877 25.823 -12.554 1.00 63.23 C ATOM 513 C GLY A 35 -7.717 24.871 -12.346 1.00 34.44 C ATOM 514 O GLY A 35 -7.503 24.375 -11.241 1.00 12.21 O ATOM 0 H GLY A 35 -10.115 24.227 -11.996 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -8.887 26.157 -13.592 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.731 26.709 -11.936 1.00 63.23 H new ATOM 518 N GLU A 36 -6.966 24.613 -13.413 1.00 31.22 N ATOM 519 CA GLU A 36 -5.822 23.712 -13.340 1.00 34.52 C ATOM 520 C GLU A 36 -4.651 24.374 -12.620 1.00 11.51 C ATOM 521 O GLU A 36 -3.649 23.727 -12.318 1.00 41.32 O ATOM 522 CB GLU A 36 -5.394 23.283 -14.746 1.00 24.12 C ATOM 523 CG GLU A 36 -4.737 24.395 -15.547 1.00 41.44 C ATOM 524 CD GLU A 36 -4.338 23.951 -16.942 1.00 12.33 C ATOM 525 OE1 GLU A 36 -4.801 22.876 -17.376 1.00 12.22 O ATOM 526 OE2 GLU A 36 -3.561 24.677 -17.596 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.129 25.015 -14.336 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.122 22.831 -12.773 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -4.701 22.446 -14.666 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -6.268 22.923 -15.289 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.423 25.239 -15.620 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -3.853 24.748 -15.015 1.00 41.44 H new ATOM 533 N ASP A 37 -4.787 25.668 -12.349 1.00 14.25 N ATOM 534 CA ASP A 37 -3.741 26.419 -11.663 1.00 33.44 C ATOM 535 C ASP A 37 -3.943 26.373 -10.151 1.00 61.22 C ATOM 536 O ASP A 37 -3.286 27.099 -9.405 1.00 44.45 O ATOM 537 CB ASP A 37 -3.728 27.871 -12.144 1.00 73.21 C ATOM 538 CG ASP A 37 -2.341 28.335 -12.541 1.00 34.43 C ATOM 539 OD1 ASP A 37 -1.662 27.604 -13.293 1.00 22.00 O ATOM 540 OD2 ASP A 37 -1.934 29.430 -12.102 1.00 32.31 O1- ATOM 0 H ASP A 37 -5.610 26.218 -12.594 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.782 25.958 -11.898 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -4.401 27.975 -12.995 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -4.112 28.516 -11.354 1.00 73.21 H new ATOM 545 N LYS A 38 -4.854 25.516 -9.706 1.00 22.12 N ATOM 546 CA LYS A 38 -5.143 25.374 -8.283 1.00 51.15 C ATOM 547 C LYS A 38 -4.648 24.029 -7.760 1.00 70.31 C ATOM 548 O LYS A 38 -3.630 23.956 -7.070 1.00 2.13 O ATOM 549 CB LYS A 38 -6.646 25.509 -8.031 1.00 64.50 C ATOM 550 CG LYS A 38 -7.172 26.920 -8.236 1.00 2.00 C ATOM 551 CD LYS A 38 -8.091 27.342 -7.102 1.00 1.03 C ATOM 552 CE LYS A 38 -9.551 27.091 -7.444 1.00 54.42 C ATOM 553 NZ LYS A 38 -10.468 27.896 -6.591 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.406 24.908 -10.310 1.00 22.12 H new ATOM 0 HA LYS A 38 -4.619 26.167 -7.750 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.180 24.831 -8.696 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -6.865 25.193 -7.011 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -6.335 27.615 -8.305 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -7.711 26.975 -9.182 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -7.829 26.794 -6.197 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -7.943 28.400 -6.888 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -9.725 27.333 -8.493 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -9.776 26.032 -7.320 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -11.454 27.696 -6.856 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -10.321 27.647 -5.592 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -10.271 28.908 -6.728 1.00 21.14 H new ATOM 567 N THR A 39 -5.373 22.966 -8.093 1.00 72.44 N ATOM 568 CA THR A 39 -5.008 21.625 -7.655 1.00 64.31 C ATOM 569 C THR A 39 -5.473 20.574 -8.657 1.00 44.10 C ATOM 570 O THR A 39 -6.577 20.661 -9.194 1.00 21.43 O ATOM 571 CB THR A 39 -5.607 21.301 -6.274 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.434 22.415 -5.392 1.00 0.23 O ATOM 573 CG2 THR A 39 -4.949 20.067 -5.675 1.00 25.41 C ATOM 0 H THR A 39 -6.217 23.008 -8.665 1.00 72.44 H new ATOM 0 HA THR A 39 -3.921 21.601 -7.585 1.00 64.31 H new ATOM 0 HB THR A 39 -6.671 21.101 -6.402 1.00 12.11 H new ATOM 0 HG1 THR A 39 -5.819 22.202 -4.516 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.388 19.858 -4.700 1.00 25.41 H new ATOM 0 HG22 THR A 39 -5.107 19.214 -6.335 1.00 25.41 H new ATOM 0 HG23 THR A 39 -3.880 20.244 -5.561 1.00 25.41 H new ATOM 581 N GLU A 40 -4.624 19.582 -8.905 1.00 34.33 N ATOM 582 CA GLU A 40 -4.949 18.515 -9.844 1.00 53.02 C ATOM 583 C GLU A 40 -5.431 17.269 -9.106 1.00 1.15 C ATOM 584 O GLU A 40 -4.666 16.626 -8.386 1.00 21.40 O ATOM 585 CB GLU A 40 -3.731 18.173 -10.704 1.00 75.52 C ATOM 586 CG GLU A 40 -2.476 17.886 -9.898 1.00 31.14 C ATOM 587 CD GLU A 40 -1.791 16.602 -10.319 1.00 11.43 C ATOM 588 OE1 GLU A 40 -1.823 16.281 -11.526 1.00 75.02 O ATOM 589 OE2 GLU A 40 -1.222 15.919 -9.443 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.706 19.495 -8.469 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.753 18.867 -10.490 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -3.964 17.304 -11.319 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -3.534 19.001 -11.385 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -1.780 18.717 -10.009 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -2.734 17.825 -8.841 1.00 31.14 H new ATOM 596 N VAL A 41 -6.704 16.934 -9.290 1.00 25.11 N ATOM 597 CA VAL A 41 -7.288 15.765 -8.642 1.00 63.31 C ATOM 598 C VAL A 41 -7.664 14.700 -9.667 1.00 10.40 C ATOM 599 O VAL A 41 -8.529 14.917 -10.516 1.00 73.10 O ATOM 600 CB VAL A 41 -8.539 16.143 -7.828 1.00 34.23 C ATOM 601 CG1 VAL A 41 -8.990 14.971 -6.969 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.267 17.368 -6.970 1.00 51.50 C ATOM 0 H VAL A 41 -7.351 17.455 -9.882 1.00 25.11 H new ATOM 0 HA VAL A 41 -6.532 15.365 -7.967 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.343 16.386 -8.523 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -9.875 15.256 -6.401 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.228 14.121 -7.609 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.191 14.695 -6.281 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.162 17.620 -6.402 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -7.448 17.156 -6.282 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -7.995 18.207 -7.610 1.00 51.50 H new ATOM 612 N CYS A 42 -7.007 13.548 -9.582 1.00 63.11 N ATOM 613 CA CYS A 42 -7.270 12.447 -10.501 1.00 33.11 C ATOM 614 C CYS A 42 -7.866 11.252 -9.761 1.00 24.30 C ATOM 615 O CYS A 42 -7.625 11.065 -8.568 1.00 41.24 O ATOM 616 CB CYS A 42 -5.982 12.030 -11.212 1.00 13.43 C ATOM 617 SG CYS A 42 -5.129 13.395 -12.065 1.00 71.02 S ATOM 0 H CYS A 42 -6.288 13.353 -8.885 1.00 63.11 H new ATOM 0 HA CYS A 42 -7.991 12.790 -11.243 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.302 11.591 -10.482 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.216 11.252 -11.938 1.00 13.43 H new ATOM 622 N SER A 43 -8.644 10.448 -10.478 1.00 33.21 N ATOM 623 CA SER A 43 -9.277 9.273 -9.890 1.00 3.32 C ATOM 624 C SER A 43 -9.474 8.181 -10.937 1.00 44.25 C ATOM 625 O SER A 43 -9.631 8.464 -12.125 1.00 64.35 O ATOM 626 CB SER A 43 -10.624 9.650 -9.270 1.00 31.44 C ATOM 627 OG SER A 43 -11.238 10.707 -9.987 1.00 73.10 O ATOM 0 H SER A 43 -8.851 10.588 -11.467 1.00 33.21 H new ATOM 0 HA SER A 43 -8.620 8.889 -9.109 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.281 8.780 -9.264 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.479 9.947 -8.231 1.00 31.44 H new ATOM 0 HG SER A 43 -12.098 10.928 -9.572 1.00 73.10 H new ATOM 633 N CYS A 44 -9.465 6.931 -10.487 1.00 21.04 N ATOM 634 CA CYS A 44 -9.642 5.793 -11.382 1.00 14.05 C ATOM 635 C CYS A 44 -11.060 5.760 -11.945 1.00 31.12 C ATOM 636 O CYS A 44 -12.035 5.813 -11.197 1.00 32.05 O ATOM 637 CB CYS A 44 -9.342 4.487 -10.647 1.00 42.14 C ATOM 638 SG CYS A 44 -8.688 3.165 -11.715 1.00 5.14 S ATOM 0 H CYS A 44 -9.337 6.680 -9.507 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.943 5.903 -12.211 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.623 4.687 -9.853 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.255 4.134 -10.168 1.00 42.14 H new ATOM 643 N GLN A 45 -11.164 5.671 -13.267 1.00 54.21 N ATOM 644 CA GLN A 45 -12.462 5.631 -13.930 1.00 24.24 C ATOM 645 C GLN A 45 -12.450 4.644 -15.092 1.00 14.13 C ATOM 646 O GLN A 45 -11.398 4.130 -15.470 1.00 43.35 O ATOM 647 CB GLN A 45 -12.845 7.024 -14.432 1.00 53.33 C ATOM 648 CG GLN A 45 -13.159 8.008 -13.317 1.00 50.23 C ATOM 649 CD GLN A 45 -14.648 8.213 -13.121 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.411 8.264 -14.086 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.071 8.332 -11.868 1.00 44.21 N ATOM 0 H GLN A 45 -10.365 5.625 -13.900 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.203 5.298 -13.203 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.029 7.420 -15.036 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.713 6.939 -15.086 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.720 7.649 -12.386 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.691 8.966 -13.541 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.404 8.284 -11.098 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.063 8.472 -11.676 1.00 44.21 H new ATOM 660 N GLN A 46 -13.626 4.384 -15.653 1.00 12.14 N ATOM 661 CA GLN A 46 -13.749 3.457 -16.772 1.00 41.42 C ATOM 662 C GLN A 46 -13.727 4.202 -18.102 1.00 5.14 C ATOM 663 O GLN A 46 -14.209 5.330 -18.218 1.00 24.54 O ATOM 664 CB GLN A 46 -15.041 2.646 -16.650 1.00 11.10 C ATOM 665 CG GLN A 46 -14.926 1.455 -15.712 1.00 25.01 C ATOM 666 CD GLN A 46 -16.148 1.285 -14.831 1.00 42.04 C ATOM 667 OE1 GLN A 46 -16.725 2.263 -14.356 1.00 14.30 O ATOM 668 NE2 GLN A 46 -16.549 0.040 -14.609 1.00 63.22 N ATOM 0 H GLN A 46 -14.507 4.801 -15.352 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.897 2.778 -16.743 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.839 3.300 -16.297 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.333 2.292 -17.639 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.777 0.549 -16.299 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -14.044 1.576 -15.083 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -16.040 -0.741 -15.023 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -17.366 -0.136 -14.024 1.00 63.22 H new ATOM 677 N PRO A 47 -13.154 3.561 -19.131 1.00 3.11 N ATOM 678 CA PRO A 47 -13.055 4.145 -20.472 1.00 71.54 C ATOM 679 C PRO A 47 -14.411 4.246 -21.162 1.00 24.42 C ATOM 680 O PRO A 47 -15.400 3.681 -20.695 1.00 63.14 O ATOM 681 CB PRO A 47 -12.145 3.167 -21.219 1.00 51.52 C ATOM 682 CG PRO A 47 -12.320 1.869 -20.509 1.00 4.44 C ATOM 683 CD PRO A 47 -12.559 2.216 -19.065 1.00 73.10 C ATOM 0 HA PRO A 47 -12.674 5.166 -20.445 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.428 3.086 -22.268 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -11.106 3.495 -21.194 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -13.160 1.309 -20.920 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.435 1.242 -20.618 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.230 1.503 -18.586 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.631 2.215 -18.493 1.00 73.10 H new ATOM 691 N LYS A 48 -14.450 4.967 -22.277 1.00 12.23 N ATOM 692 CA LYS A 48 -15.684 5.139 -23.034 1.00 53.34 C ATOM 693 C LYS A 48 -16.280 3.789 -23.421 1.00 4.31 C ATOM 694 O LYS A 48 -17.494 3.655 -23.563 1.00 21.32 O ATOM 695 CB LYS A 48 -15.422 5.972 -24.292 1.00 22.12 C ATOM 696 CG LYS A 48 -16.244 7.248 -24.358 1.00 65.34 C ATOM 697 CD LYS A 48 -15.425 8.412 -24.891 1.00 73.41 C ATOM 698 CE LYS A 48 -15.377 8.408 -26.412 1.00 25.03 C ATOM 699 NZ LYS A 48 -13.978 8.420 -26.923 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.641 5.442 -22.677 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.399 5.663 -22.400 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.364 6.229 -24.334 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.638 5.365 -25.171 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -17.112 7.090 -24.998 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -16.620 7.491 -23.364 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -15.855 9.351 -24.542 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -14.412 8.358 -24.494 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -15.894 7.526 -26.789 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -15.911 9.278 -26.794 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -13.988 8.417 -27.963 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -13.492 9.275 -26.584 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -13.476 7.577 -26.579 1.00 31.44 H new ATOM 713 N SER A 49 -15.416 2.793 -23.586 1.00 23.35 N ATOM 714 CA SER A 49 -15.857 1.453 -23.957 1.00 62.00 C ATOM 715 C SER A 49 -16.641 0.804 -22.821 1.00 55.31 C ATOM 716 O SER A 49 -17.780 0.376 -23.003 1.00 25.21 O ATOM 717 CB SER A 49 -14.654 0.582 -24.325 1.00 71.41 C ATOM 718 OG SER A 49 -13.537 0.884 -23.508 1.00 11.51 O ATOM 0 H SER A 49 -14.407 2.888 -23.469 1.00 23.35 H new ATOM 0 HA SER A 49 -16.513 1.540 -24.823 1.00 62.00 H new ATOM 0 HB2 SER A 49 -14.916 -0.470 -24.214 1.00 71.41 H new ATOM 0 HB3 SER A 49 -14.395 0.738 -25.372 1.00 71.41 H new ATOM 0 HG SER A 49 -12.782 0.313 -23.762 1.00 11.51 H new ATOM 724 N HIS A 50 -16.022 0.736 -21.646 1.00 54.05 N ATOM 725 CA HIS A 50 -16.661 0.141 -20.478 1.00 65.15 C ATOM 726 C HIS A 50 -17.960 0.866 -20.141 1.00 50.32 C ATOM 727 O HIS A 50 -18.964 0.239 -19.803 1.00 30.13 O ATOM 728 CB HIS A 50 -15.715 0.179 -19.278 1.00 4.13 C ATOM 729 CG HIS A 50 -15.283 -1.177 -18.811 1.00 24.14 C ATOM 730 ND1 HIS A 50 -15.770 -1.767 -17.665 1.00 34.43 N ATOM 731 CD2 HIS A 50 -14.407 -2.059 -19.345 1.00 71.31 C ATOM 732 CE1 HIS A 50 -15.209 -2.955 -17.512 1.00 43.52 C ATOM 733 NE2 HIS A 50 -14.378 -3.156 -18.519 1.00 15.13 N ATOM 0 H HIS A 50 -15.079 1.086 -21.478 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.896 -0.897 -20.712 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.832 0.762 -19.540 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.206 0.698 -18.455 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.456 -1.353 -17.034 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.837 -1.925 -20.252 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -15.398 -3.644 -16.702 1.00 43.52 H new ATOM 741 N LYS A 51 -17.933 2.191 -20.235 1.00 44.12 N ATOM 742 CA LYS A 51 -19.108 3.003 -19.940 1.00 2.21 C ATOM 743 C LYS A 51 -20.240 2.696 -20.915 1.00 62.25 C ATOM 744 O LYS A 51 -21.302 2.219 -20.517 1.00 4.31 O ATOM 745 CB LYS A 51 -18.755 4.491 -20.004 1.00 12.33 C ATOM 746 CG LYS A 51 -18.897 5.207 -18.672 1.00 45.42 C ATOM 747 CD LYS A 51 -17.804 6.244 -18.478 1.00 53.44 C ATOM 748 CE LYS A 51 -18.093 7.514 -19.263 1.00 5.03 C ATOM 749 NZ LYS A 51 -18.056 8.723 -18.396 1.00 60.40 N1+ ATOM 0 H LYS A 51 -17.110 2.726 -20.513 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.444 2.759 -18.932 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -17.729 4.598 -20.357 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.397 4.977 -20.739 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -19.872 5.691 -18.620 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -18.858 4.480 -17.861 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -17.712 6.483 -17.419 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -16.847 5.829 -18.795 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -17.362 7.620 -20.065 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -19.073 7.435 -19.734 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -18.258 9.567 -18.969 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -18.771 8.634 -17.646 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -17.113 8.813 -17.967 1.00 60.40 H new ATOM 763 N ILE A 52 -20.004 2.971 -22.193 1.00 51.42 N ATOM 764 CA ILE A 52 -21.003 2.722 -23.225 1.00 21.10 C ATOM 765 C ILE A 52 -21.482 1.275 -23.188 1.00 22.31 C ATOM 766 O ILE A 52 -22.683 1.008 -23.166 1.00 23.35 O ATOM 767 CB ILE A 52 -20.453 3.033 -24.629 1.00 1.14 C ATOM 768 CG1 ILE A 52 -20.013 4.497 -24.715 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.501 2.727 -25.688 1.00 63.31 C ATOM 770 CD1 ILE A 52 -19.046 4.771 -25.846 1.00 44.33 C ATOM 0 H ILE A 52 -19.130 3.366 -22.539 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.842 3.386 -23.018 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.585 2.400 -24.812 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -20.894 5.126 -24.840 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.548 4.784 -23.772 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -21.097 2.952 -26.675 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.771 1.672 -25.638 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.387 3.337 -25.511 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -18.777 5.827 -25.847 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -18.148 4.168 -25.711 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.515 4.515 -26.796 1.00 44.33 H new ATOM 782 N ALA A 53 -20.534 0.344 -23.181 1.00 71.32 N ATOM 783 CA ALA A 53 -20.857 -1.076 -23.143 1.00 32.22 C ATOM 784 C ALA A 53 -21.808 -1.393 -21.992 1.00 14.34 C ATOM 785 O ALA A 53 -22.868 -1.983 -22.196 1.00 21.31 O ATOM 786 CB ALA A 53 -19.587 -1.905 -23.023 1.00 63.40 C ATOM 0 H ALA A 53 -19.535 0.548 -23.201 1.00 71.32 H new ATOM 0 HA ALA A 53 -21.358 -1.333 -24.076 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.845 -2.964 -22.996 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.943 -1.710 -23.881 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -19.062 -1.636 -22.106 1.00 63.40 H new ATOM 792 N GLU A 54 -21.420 -0.996 -20.784 1.00 2.43 N ATOM 793 CA GLU A 54 -22.238 -1.239 -19.601 1.00 2.15 C ATOM 794 C GLU A 54 -23.638 -0.659 -19.780 1.00 14.44 C ATOM 795 O GLU A 54 -24.633 -1.286 -19.417 1.00 22.50 O ATOM 796 CB GLU A 54 -21.575 -0.631 -18.363 1.00 25.22 C ATOM 797 CG GLU A 54 -20.508 -1.518 -17.745 1.00 55.23 C ATOM 798 CD GLU A 54 -21.037 -2.348 -16.592 1.00 71.55 C ATOM 799 OE1 GLU A 54 -22.144 -2.912 -16.723 1.00 60.22 O ATOM 800 OE2 GLU A 54 -20.342 -2.436 -15.557 1.00 2.15 O1- ATOM 0 H GLU A 54 -20.545 -0.505 -20.599 1.00 2.43 H new ATOM 0 HA GLU A 54 -22.325 -2.317 -19.465 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -21.128 0.325 -18.634 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.341 -0.425 -17.616 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.104 -2.181 -18.510 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.684 -0.898 -17.393 1.00 55.23 H new ATOM 807 N LYS A 55 -23.706 0.543 -20.343 1.00 42.04 N ATOM 808 CA LYS A 55 -24.983 1.209 -20.570 1.00 62.21 C ATOM 809 C LYS A 55 -25.891 0.358 -21.453 1.00 74.32 C ATOM 810 O LYS A 55 -27.042 0.094 -21.102 1.00 61.41 O ATOM 811 CB LYS A 55 -24.759 2.576 -21.221 1.00 42.01 C ATOM 812 CG LYS A 55 -25.031 3.745 -20.289 1.00 50.53 C ATOM 813 CD LYS A 55 -24.034 3.789 -19.144 1.00 25.35 C ATOM 814 CE LYS A 55 -23.973 5.170 -18.510 1.00 62.01 C ATOM 815 NZ LYS A 55 -25.225 5.498 -17.774 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.892 1.075 -20.650 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.469 1.347 -19.604 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.730 2.636 -21.575 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.403 2.662 -22.096 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -24.983 4.678 -20.851 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -26.042 3.665 -19.889 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -24.312 3.053 -18.389 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -23.045 3.512 -19.510 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -23.126 5.218 -17.826 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -23.800 5.918 -19.284 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -25.144 6.447 -17.356 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -26.030 5.477 -18.432 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -25.377 4.799 -17.019 1.00 10.45 H new ATOM 829 N ILE A 56 -25.366 -0.070 -22.596 1.00 15.20 N ATOM 830 CA ILE A 56 -26.129 -0.893 -23.525 1.00 22.45 C ATOM 831 C ILE A 56 -26.606 -2.178 -22.856 1.00 41.25 C ATOM 832 O ILE A 56 -27.806 -2.452 -22.801 1.00 40.43 O ATOM 833 CB ILE A 56 -25.298 -1.255 -24.770 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.832 0.015 -25.484 1.00 22.41 C ATOM 835 CG2 ILE A 56 -26.109 -2.131 -25.712 1.00 1.53 C ATOM 836 CD1 ILE A 56 -25.967 0.866 -26.009 1.00 64.35 C ATOM 0 H ILE A 56 -24.415 0.140 -22.901 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.992 -0.303 -23.833 1.00 22.45 H new ATOM 0 HB ILE A 56 -24.419 -1.815 -24.452 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -24.232 0.610 -24.795 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -24.183 -0.263 -26.314 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -25.508 -2.378 -26.587 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -26.397 -3.048 -25.198 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -27.005 -1.595 -26.027 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -25.561 1.749 -26.503 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -26.555 0.289 -26.723 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -26.604 1.174 -25.180 1.00 64.35 H new ATOM 848 N ILE A 57 -25.661 -2.962 -22.349 1.00 70.44 N ATOM 849 CA ILE A 57 -25.985 -4.216 -21.682 1.00 11.21 C ATOM 850 C ILE A 57 -27.025 -4.004 -20.586 1.00 70.25 C ATOM 851 O ILE A 57 -27.940 -4.809 -20.420 1.00 24.44 O ATOM 852 CB ILE A 57 -24.732 -4.867 -21.066 1.00 11.44 C ATOM 853 CG1 ILE A 57 -23.682 -5.129 -22.149 1.00 45.21 C ATOM 854 CG2 ILE A 57 -25.102 -6.161 -20.356 1.00 20.02 C ATOM 855 CD1 ILE A 57 -24.173 -6.028 -23.262 1.00 25.35 C ATOM 0 H ILE A 57 -24.664 -2.750 -22.388 1.00 70.44 H new ATOM 0 HA ILE A 57 -26.393 -4.881 -22.443 1.00 11.21 H new ATOM 0 HB ILE A 57 -24.308 -4.181 -20.333 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.366 -4.177 -22.575 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.803 -5.580 -21.689 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -24.206 -6.609 -19.926 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -25.818 -5.949 -19.562 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.547 -6.854 -21.070 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -23.377 -6.170 -23.993 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -24.462 -6.994 -22.848 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -25.034 -5.569 -23.748 1.00 25.35 H new ATOM 867 N ASP A 58 -26.877 -2.913 -19.843 1.00 20.21 N ATOM 868 CA ASP A 58 -27.804 -2.591 -18.765 1.00 22.34 C ATOM 869 C ASP A 58 -29.222 -2.417 -19.300 1.00 0.54 C ATOM 870 O ASP A 58 -30.126 -3.175 -18.952 1.00 42.41 O ATOM 871 CB ASP A 58 -27.359 -1.319 -18.042 1.00 72.11 C ATOM 872 CG ASP A 58 -26.316 -1.592 -16.976 1.00 63.01 C ATOM 873 OD1 ASP A 58 -25.994 -2.778 -16.753 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -25.824 -0.621 -16.364 1.00 54.51 O ATOM 0 H ASP A 58 -26.124 -2.237 -19.968 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.801 -3.421 -18.058 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.955 -0.614 -18.769 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -28.226 -0.843 -17.584 1.00 72.11 H new ATOM 879 N LYS A 59 -29.408 -1.412 -20.150 1.00 63.32 N ATOM 880 CA LYS A 59 -30.715 -1.137 -20.735 1.00 22.14 C ATOM 881 C LYS A 59 -31.238 -2.353 -21.495 1.00 34.42 C ATOM 882 O LYS A 59 -32.445 -2.525 -21.654 1.00 33.21 O ATOM 883 CB LYS A 59 -30.633 0.067 -21.675 1.00 24.53 C ATOM 884 CG LYS A 59 -31.979 0.716 -21.952 1.00 31.52 C ATOM 885 CD LYS A 59 -32.025 1.332 -23.340 1.00 24.14 C ATOM 886 CE LYS A 59 -31.274 2.654 -23.388 1.00 0.53 C ATOM 887 NZ LYS A 59 -29.838 2.465 -23.732 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.670 -0.775 -20.449 1.00 63.32 H new ATOM 0 HA LYS A 59 -31.407 -0.911 -19.924 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -29.963 0.810 -21.242 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -30.191 -0.250 -22.620 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -32.769 -0.028 -21.857 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -32.174 1.485 -21.205 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -31.591 0.639 -24.061 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -33.062 1.491 -23.635 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -31.740 3.310 -24.123 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -31.353 3.152 -22.422 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -29.245 2.874 -22.982 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -29.633 1.449 -23.820 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -29.632 2.939 -24.634 1.00 13.54 H new ATOM 901 N ALA A 60 -30.320 -3.193 -21.960 1.00 10.13 N ATOM 902 CA ALA A 60 -30.688 -4.394 -22.700 1.00 51.11 C ATOM 903 C ALA A 60 -31.368 -5.412 -21.791 1.00 0.25 C ATOM 904 O ALA A 60 -32.537 -5.749 -21.985 1.00 3.21 O ATOM 905 CB ALA A 60 -29.460 -5.008 -23.357 1.00 31.23 C ATOM 0 H ALA A 60 -29.316 -3.064 -21.838 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.397 -4.108 -23.477 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.751 -5.904 -23.906 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -29.018 -4.288 -24.046 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.731 -5.272 -22.591 1.00 31.23 H new ATOM 911 N LYS A 61 -30.630 -5.899 -20.800 1.00 24.40 N ATOM 912 CA LYS A 61 -31.162 -6.878 -19.859 1.00 32.00 C ATOM 913 C LYS A 61 -32.326 -6.294 -19.066 1.00 11.04 C ATOM 914 O LYS A 61 -33.194 -7.025 -18.587 1.00 65.12 O ATOM 915 CB LYS A 61 -30.063 -7.346 -18.903 1.00 24.00 C ATOM 916 CG LYS A 61 -29.695 -6.316 -17.849 1.00 64.50 C ATOM 917 CD LYS A 61 -28.195 -6.283 -17.602 1.00 73.32 C ATOM 918 CE LYS A 61 -27.793 -7.238 -16.488 1.00 25.22 C ATOM 919 NZ LYS A 61 -27.000 -8.389 -17.003 1.00 33.34 N1+ ATOM 0 H LYS A 61 -29.661 -5.632 -20.627 1.00 24.40 H new ATOM 0 HA LYS A 61 -31.527 -7.732 -20.429 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -30.389 -8.260 -18.407 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -29.173 -7.597 -19.480 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -30.034 -5.330 -18.168 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -30.213 -6.545 -16.918 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -27.668 -6.549 -18.518 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -27.890 -5.269 -17.342 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -27.209 -6.700 -15.741 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -28.687 -7.608 -15.987 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -26.746 -9.016 -16.213 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -27.566 -8.918 -17.697 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -26.134 -8.038 -17.459 1.00 33.34 H new ATOM 933 N THR A 62 -32.340 -4.972 -18.930 1.00 74.35 N ATOM 934 CA THR A 62 -33.398 -4.290 -18.195 1.00 31.43 C ATOM 935 C THR A 62 -34.689 -4.246 -19.004 1.00 20.45 C ATOM 936 O THR A 62 -35.783 -4.146 -18.444 1.00 14.02 O ATOM 937 CB THR A 62 -32.988 -2.851 -17.825 1.00 44.14 C ATOM 938 OG1 THR A 62 -31.818 -2.872 -16.999 1.00 22.23 O ATOM 939 CG2 THR A 62 -34.116 -2.137 -17.097 1.00 10.12 C ATOM 0 H THR A 62 -31.630 -4.352 -19.320 1.00 74.35 H new ATOM 0 HA THR A 62 -33.565 -4.859 -17.280 1.00 31.43 H new ATOM 0 HB THR A 62 -32.772 -2.310 -18.746 1.00 44.14 H new ATOM 0 HG1 THR A 62 -31.023 -2.985 -17.561 1.00 22.23 H new ATOM 0 HG21 THR A 62 -33.803 -1.123 -16.846 1.00 10.12 H new ATOM 0 HG22 THR A 62 -34.996 -2.097 -17.739 1.00 10.12 H new ATOM 0 HG23 THR A 62 -34.359 -2.678 -16.183 1.00 10.12 H new ATOM 947 N THR A 63 -34.558 -4.321 -20.325 1.00 31.00 N ATOM 948 CA THR A 63 -35.715 -4.290 -21.211 1.00 34.51 C ATOM 949 C THR A 63 -36.188 -5.699 -21.549 1.00 2.53 C ATOM 950 O THR A 63 -37.377 -6.004 -21.459 1.00 45.35 O ATOM 951 CB THR A 63 -35.400 -3.539 -22.518 1.00 0.02 C ATOM 952 OG1 THR A 63 -34.995 -2.196 -22.227 1.00 72.30 O ATOM 953 CG2 THR A 63 -36.613 -3.520 -23.437 1.00 21.21 C ATOM 0 H THR A 63 -33.662 -4.404 -20.805 1.00 31.00 H new ATOM 0 HA THR A 63 -36.507 -3.763 -20.679 1.00 34.51 H new ATOM 0 HB THR A 63 -34.588 -4.061 -23.024 1.00 0.02 H new ATOM 0 HG1 THR A 63 -34.018 -2.131 -22.275 1.00 72.30 H new ATOM 0 HG21 THR A 63 -36.367 -2.984 -24.354 1.00 21.21 H new ATOM 0 HG22 THR A 63 -36.901 -4.543 -23.681 1.00 21.21 H new ATOM 0 HG23 THR A 63 -37.441 -3.019 -22.936 1.00 21.21 H new ATOM 961 N LEU A 64 -35.249 -6.555 -21.936 1.00 2.33 N ATOM 962 CA LEU A 64 -35.569 -7.934 -22.287 1.00 62.40 C ATOM 963 C LEU A 64 -34.498 -8.890 -21.774 1.00 62.51 C ATOM 964 O LEU A 64 -33.305 -8.590 -21.832 1.00 12.23 O ATOM 965 CB LEU A 64 -35.711 -8.076 -23.804 1.00 53.42 C ATOM 966 CG LEU A 64 -37.107 -7.822 -24.374 1.00 40.33 C ATOM 967 CD1 LEU A 64 -37.092 -7.933 -25.891 1.00 75.53 C ATOM 968 CD2 LEU A 64 -38.113 -8.795 -23.777 1.00 32.33 C ATOM 0 H LEU A 64 -34.260 -6.319 -22.015 1.00 2.33 H new ATOM 0 HA LEU A 64 -36.516 -8.192 -21.814 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -35.015 -7.386 -24.280 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -35.403 -9.083 -24.085 1.00 53.42 H new ATOM 0 HG LEU A 64 -37.409 -6.809 -24.106 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -38.094 -7.749 -26.279 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -36.402 -7.196 -26.303 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -36.769 -8.933 -26.179 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -39.101 -8.599 -24.194 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -37.815 -9.817 -24.013 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -38.145 -8.667 -22.695 1.00 32.33 H new TER 980 LEU A 64