USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 Set 1.1: A 24 MET CE :methyl 180:sc= -0.0805 (180deg=-0.0805) USER MOD Set 1.2: A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 35 LYS NZ :NH3+ -155:sc= 0.00746 (180deg=0) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 11 SER OG : rot -150:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 165:sc=-0.00918 (180deg=-0.316) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0473) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= 0.14 (180deg=-0.018) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0136) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= -0.0641 (180deg=-0.397) USER MOD Single : A 45 SER OG : rot 150:sc= -0.849 USER MOD Single : A 46 SER OG : rot -38:sc= 1.67 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 83:sc= 1.43 USER MOD Single : A 55 ASN : amide:sc= 0.14 K(o=0.14,f=-6.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.561 USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0461) USER MOD Single : A 60 ASN : amide:sc= -3.43 K(o=-3.4,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.697 14.314 -5.356 1.00 0.00 N ATOM 2 CA LEU A 1 2.852 13.500 -4.499 1.00 0.00 C ATOM 3 C LEU A 1 2.070 12.505 -5.359 1.00 0.00 C ATOM 4 O LEU A 1 0.848 12.599 -5.468 1.00 0.00 O ATOM 5 CB LEU A 1 1.964 14.387 -3.624 1.00 0.00 C ATOM 6 CG LEU A 1 2.121 14.210 -2.113 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.719 12.799 -1.681 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.541 14.564 -1.664 1.00 0.00 C ATOM 0 H1 LEU A 1 4.230 14.992 -4.775 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.361 13.702 -5.871 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.105 14.832 -6.036 1.00 0.00 H new ATOM 0 HA LEU A 1 3.460 12.916 -3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.169 15.429 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.923 14.196 -3.886 1.00 0.00 H new ATOM 0 HG LEU A 1 1.443 14.904 -1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.840 12.700 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.677 12.620 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.353 12.070 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.626 14.430 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.255 13.913 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.755 15.602 -1.918 1.00 0.00 H new ATOM 20 N LYS A 2 2.806 11.573 -5.947 1.00 0.00 N ATOM 21 CA LYS A 2 2.197 10.561 -6.793 1.00 0.00 C ATOM 22 C LYS A 2 2.493 9.175 -6.217 1.00 0.00 C ATOM 23 O LYS A 2 3.645 8.853 -5.927 1.00 0.00 O ATOM 24 CB LYS A 2 2.649 10.734 -8.244 1.00 0.00 C ATOM 25 CG LYS A 2 1.956 9.721 -9.158 1.00 0.00 C ATOM 26 CD LYS A 2 2.304 9.979 -10.626 1.00 0.00 C ATOM 27 CE LYS A 2 3.640 9.331 -10.995 1.00 0.00 C ATOM 28 NZ LYS A 2 3.459 7.887 -11.265 1.00 0.00 N ATOM 0 H LYS A 2 3.819 11.498 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 2 1.113 10.676 -6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.424 11.746 -8.581 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.730 10.609 -8.310 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.257 8.711 -8.881 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.876 9.781 -9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.515 9.583 -11.265 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.354 11.052 -10.808 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.058 9.822 -11.874 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.354 9.468 -10.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.375 7.463 -11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.080 7.420 -10.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.794 7.762 -12.055 1.00 0.00 H new ATOM 42 N CYS A 3 1.435 8.392 -6.069 1.00 0.00 N ATOM 43 CA CYS A 3 1.567 7.048 -5.533 1.00 0.00 C ATOM 44 C CYS A 3 0.749 6.098 -6.410 1.00 0.00 C ATOM 45 O CYS A 3 0.094 6.532 -7.357 1.00 0.00 O ATOM 46 CB CYS A 3 1.141 6.980 -4.065 1.00 0.00 C ATOM 47 SG CYS A 3 2.479 7.305 -2.861 1.00 0.00 S ATOM 0 H CYS A 3 0.482 8.663 -6.311 1.00 0.00 H new ATOM 0 HA CYS A 3 2.614 6.747 -5.553 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.340 7.701 -3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.726 5.992 -3.867 1.00 0.00 H new ATOM 52 N LYS A 4 0.813 4.821 -6.064 1.00 0.00 N ATOM 53 CA LYS A 4 0.087 3.807 -6.808 1.00 0.00 C ATOM 54 C LYS A 4 -1.268 3.563 -6.140 1.00 0.00 C ATOM 55 O LYS A 4 -1.426 3.801 -4.944 1.00 0.00 O ATOM 56 CB LYS A 4 0.934 2.542 -6.957 1.00 0.00 C ATOM 57 CG LYS A 4 2.010 2.726 -8.030 1.00 0.00 C ATOM 58 CD LYS A 4 1.458 2.408 -9.421 1.00 0.00 C ATOM 59 CE LYS A 4 2.511 2.664 -10.500 1.00 0.00 C ATOM 60 NZ LYS A 4 1.960 2.371 -11.842 1.00 0.00 N ATOM 0 H LYS A 4 1.357 4.465 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.113 4.150 -7.823 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.404 2.300 -6.004 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.294 1.700 -7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.380 3.751 -8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.858 2.076 -7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.138 1.367 -9.460 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.577 3.020 -9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.842 3.702 -10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.387 2.042 -10.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.688 2.550 -12.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.666 1.374 -11.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.138 2.982 -12.021 1.00 0.00 H new ATOM 74 N LYS A 5 -2.212 3.093 -6.943 1.00 0.00 N ATOM 75 CA LYS A 5 -3.548 2.815 -6.445 1.00 0.00 C ATOM 76 C LYS A 5 -3.612 1.369 -5.949 1.00 0.00 C ATOM 77 O LYS A 5 -2.579 0.736 -5.735 1.00 0.00 O ATOM 78 CB LYS A 5 -4.596 3.147 -7.508 1.00 0.00 C ATOM 79 CG LYS A 5 -4.542 4.628 -7.888 1.00 0.00 C ATOM 80 CD LYS A 5 -5.947 5.188 -8.116 1.00 0.00 C ATOM 81 CE LYS A 5 -6.373 5.023 -9.576 1.00 0.00 C ATOM 82 NZ LYS A 5 -6.757 3.620 -9.849 1.00 0.00 N ATOM 0 H LYS A 5 -2.078 2.898 -7.935 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.778 3.455 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.427 2.534 -8.394 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.590 2.900 -7.134 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.046 5.192 -7.098 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.946 4.754 -8.792 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.656 4.675 -7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.970 6.243 -7.844 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.212 5.685 -9.793 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.556 5.317 -10.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.276 3.571 -10.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.902 3.032 -9.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.363 3.270 -9.080 1.00 0.00 H new ATOM 96 N LEU A 6 -4.835 0.888 -5.780 1.00 0.00 N ATOM 97 CA LEU A 6 -5.048 -0.471 -5.314 1.00 0.00 C ATOM 98 C LEU A 6 -4.300 -1.443 -6.229 1.00 0.00 C ATOM 99 O LEU A 6 -3.692 -2.402 -5.757 1.00 0.00 O ATOM 100 CB LEU A 6 -6.544 -0.768 -5.192 1.00 0.00 C ATOM 101 CG LEU A 6 -7.308 0.051 -4.150 1.00 0.00 C ATOM 102 CD1 LEU A 6 -8.429 0.861 -4.804 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.829 -0.843 -3.023 1.00 0.00 C ATOM 0 H LEU A 6 -5.689 1.416 -5.958 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.639 -0.598 -4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.007 -0.604 -6.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.666 -1.825 -4.955 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.616 0.763 -3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.956 1.434 -4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.003 1.543 -5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.127 0.184 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.368 -0.235 -2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.501 -1.595 -3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.990 -1.336 -2.532 1.00 0.00 H new ATOM 115 N VAL A 7 -4.370 -1.160 -7.522 1.00 0.00 N ATOM 116 CA VAL A 7 -3.708 -1.997 -8.507 1.00 0.00 C ATOM 117 C VAL A 7 -2.390 -1.341 -8.924 1.00 0.00 C ATOM 118 O VAL A 7 -2.352 -0.146 -9.214 1.00 0.00 O ATOM 119 CB VAL A 7 -4.646 -2.258 -9.688 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.979 -3.161 -10.728 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.972 -2.855 -9.213 1.00 0.00 C ATOM 0 H VAL A 7 -4.875 -0.363 -7.909 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.466 -2.970 -8.080 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.861 -1.301 -10.164 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.666 -3.331 -11.557 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.074 -2.681 -11.100 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.721 -4.115 -10.269 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.620 -3.031 -10.072 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.784 -3.799 -8.701 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.458 -2.161 -8.527 1.00 0.00 H new ATOM 131 N PRO A 8 -1.314 -2.173 -8.942 1.00 0.00 N ATOM 132 CA PRO A 8 0.002 -1.686 -9.319 1.00 0.00 C ATOM 133 C PRO A 8 0.096 -1.475 -10.831 1.00 0.00 C ATOM 134 O PRO A 8 0.939 -2.078 -11.495 1.00 0.00 O ATOM 135 CB PRO A 8 0.972 -2.736 -8.804 1.00 0.00 C ATOM 136 CG PRO A 8 0.145 -3.990 -8.572 1.00 0.00 C ATOM 137 CD PRO A 8 -1.322 -3.593 -8.606 1.00 0.00 C ATOM 0 HA PRO A 8 0.228 -0.710 -8.890 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.767 -2.921 -9.526 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.450 -2.407 -7.881 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.357 -4.735 -9.339 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.396 -4.441 -7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.872 -4.172 -9.348 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.802 -3.769 -7.644 1.00 0.00 H new ATOM 145 N LEU A 9 -0.780 -0.616 -11.333 1.00 0.00 N ATOM 146 CA LEU A 9 -0.806 -0.318 -12.755 1.00 0.00 C ATOM 147 C LEU A 9 -1.183 1.151 -12.956 1.00 0.00 C ATOM 148 O LEU A 9 -0.544 1.858 -13.734 1.00 0.00 O ATOM 149 CB LEU A 9 -1.724 -1.296 -13.490 1.00 0.00 C ATOM 150 CG LEU A 9 -1.109 -2.649 -13.855 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.187 -3.727 -13.974 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.263 -2.542 -15.125 1.00 0.00 C ATOM 0 H LEU A 9 -1.477 -0.117 -10.780 1.00 0.00 H new ATOM 0 HA LEU A 9 0.183 -0.456 -13.192 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.603 -1.474 -12.870 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.072 -0.818 -14.406 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.441 -2.949 -13.048 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.723 -4.678 -14.234 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.709 -3.826 -13.022 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.898 -3.446 -14.751 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.162 -3.517 -15.362 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.889 -2.208 -15.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.542 -1.824 -14.967 1.00 0.00 H new ATOM 164 N PHE A 10 -2.220 1.565 -12.243 1.00 0.00 N ATOM 165 CA PHE A 10 -2.690 2.937 -12.334 1.00 0.00 C ATOM 166 C PHE A 10 -2.179 3.771 -11.158 1.00 0.00 C ATOM 167 O PHE A 10 -2.189 3.313 -10.016 1.00 0.00 O ATOM 168 CB PHE A 10 -4.219 2.890 -12.285 1.00 0.00 C ATOM 169 CG PHE A 10 -4.876 2.585 -13.633 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.048 1.296 -14.029 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.288 3.604 -14.434 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.658 1.013 -15.280 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.897 3.321 -15.685 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.069 2.032 -16.082 1.00 0.00 C ATOM 0 H PHE A 10 -2.748 0.975 -11.600 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.326 3.395 -13.254 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.526 2.133 -11.563 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.590 3.848 -11.920 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.721 0.487 -13.392 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.152 4.628 -14.119 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.796 -0.011 -15.594 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.224 4.130 -16.322 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.532 1.817 -17.034 1.00 0.00 H new ATOM 184 N SER A 11 -1.745 4.982 -11.477 1.00 0.00 N ATOM 185 CA SER A 11 -1.231 5.884 -10.460 1.00 0.00 C ATOM 186 C SER A 11 -2.061 7.169 -10.434 1.00 0.00 C ATOM 187 O SER A 11 -2.606 7.582 -11.456 1.00 0.00 O ATOM 188 CB SER A 11 0.243 6.209 -10.707 1.00 0.00 C ATOM 189 OG SER A 11 0.525 6.394 -12.092 1.00 0.00 O ATOM 0 H SER A 11 -1.739 5.359 -12.425 1.00 0.00 H new ATOM 0 HA SER A 11 -1.308 5.389 -9.492 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.512 7.112 -10.159 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.863 5.402 -10.316 1.00 0.00 H new ATOM 0 HG SER A 11 1.450 6.129 -12.276 1.00 0.00 H new ATOM 195 N LYS A 12 -2.131 7.766 -9.253 1.00 0.00 N ATOM 196 CA LYS A 12 -2.886 8.996 -9.079 1.00 0.00 C ATOM 197 C LYS A 12 -2.137 9.917 -8.114 1.00 0.00 C ATOM 198 O LYS A 12 -1.357 9.450 -7.284 1.00 0.00 O ATOM 199 CB LYS A 12 -4.320 8.688 -8.647 1.00 0.00 C ATOM 200 CG LYS A 12 -5.264 8.670 -9.851 1.00 0.00 C ATOM 201 CD LYS A 12 -5.629 10.092 -10.282 1.00 0.00 C ATOM 202 CE LYS A 12 -6.726 10.077 -11.349 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.219 9.481 -12.605 1.00 0.00 N ATOM 0 H LYS A 12 -1.677 7.421 -8.407 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.971 9.528 -10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.352 7.723 -8.141 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.656 9.436 -7.928 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.791 8.145 -10.681 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.170 8.118 -9.599 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.966 10.663 -9.417 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.745 10.596 -10.672 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.583 9.508 -10.990 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.074 11.093 -11.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.948 9.555 -13.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.364 9.989 -12.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.989 8.479 -12.446 1.00 0.00 H new ATOM 217 N THR A 13 -2.399 11.208 -8.254 1.00 0.00 N ATOM 218 CA THR A 13 -1.759 12.198 -7.405 1.00 0.00 C ATOM 219 C THR A 13 -2.713 12.644 -6.295 1.00 0.00 C ATOM 220 O THR A 13 -3.837 13.062 -6.568 1.00 0.00 O ATOM 221 CB THR A 13 -1.283 13.347 -8.296 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.565 12.701 -9.343 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.233 14.223 -7.609 1.00 0.00 C ATOM 0 H THR A 13 -3.046 11.591 -8.943 1.00 0.00 H new ATOM 0 HA THR A 13 -0.890 11.781 -6.896 1.00 0.00 H new ATOM 0 HB THR A 13 -2.137 13.961 -8.584 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.222 13.374 -9.968 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.071 15.023 -8.284 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.656 14.655 -6.702 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.635 13.616 -7.351 1.00 0.00 H new ATOM 231 N CYS A 14 -2.229 12.540 -5.066 1.00 0.00 N ATOM 232 CA CYS A 14 -3.025 12.928 -3.914 1.00 0.00 C ATOM 233 C CYS A 14 -3.388 14.408 -4.056 1.00 0.00 C ATOM 234 O CYS A 14 -2.507 15.261 -4.148 1.00 0.00 O ATOM 235 CB CYS A 14 -2.293 12.644 -2.600 1.00 0.00 C ATOM 236 SG CYS A 14 -1.516 10.991 -2.496 1.00 0.00 S ATOM 0 H CYS A 14 -1.296 12.193 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.938 12.333 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.522 13.402 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.999 12.750 -1.777 1.00 0.00 H new ATOM 241 N PRO A 15 -4.722 14.673 -4.071 1.00 0.00 N ATOM 242 CA PRO A 15 -5.212 16.035 -4.201 1.00 0.00 C ATOM 243 C PRO A 15 -5.038 16.808 -2.892 1.00 0.00 C ATOM 244 O PRO A 15 -4.610 16.244 -1.887 1.00 0.00 O ATOM 245 CB PRO A 15 -6.667 15.891 -4.617 1.00 0.00 C ATOM 246 CG PRO A 15 -7.065 14.470 -4.254 1.00 0.00 C ATOM 247 CD PRO A 15 -5.794 13.688 -3.965 1.00 0.00 C ATOM 0 HA PRO A 15 -4.656 16.614 -4.938 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.295 16.617 -4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.787 16.070 -5.686 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.720 14.468 -3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.619 14.009 -5.071 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.822 13.239 -2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.658 12.876 -4.679 1.00 0.00 H new ATOM 255 N ALA A 16 -5.378 18.087 -2.948 1.00 0.00 N ATOM 256 CA ALA A 16 -5.265 18.943 -1.780 1.00 0.00 C ATOM 257 C ALA A 16 -5.915 18.251 -0.580 1.00 0.00 C ATOM 258 O ALA A 16 -7.040 17.762 -0.676 1.00 0.00 O ATOM 259 CB ALA A 16 -5.896 20.304 -2.080 1.00 0.00 C ATOM 0 H ALA A 16 -5.732 18.551 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.218 19.117 -1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.811 20.946 -1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.379 20.767 -2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.948 20.170 -2.331 1.00 0.00 H new ATOM 265 N GLY A 17 -5.179 18.231 0.521 1.00 0.00 N ATOM 266 CA GLY A 17 -5.670 17.606 1.738 1.00 0.00 C ATOM 267 C GLY A 17 -4.827 16.384 2.106 1.00 0.00 C ATOM 268 O GLY A 17 -4.479 16.193 3.270 1.00 0.00 O ATOM 0 H GLY A 17 -4.246 18.637 0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.648 18.327 2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.710 17.308 1.604 1.00 0.00 H new ATOM 272 N LYS A 18 -4.523 15.587 1.091 1.00 0.00 N ATOM 273 CA LYS A 18 -3.728 14.388 1.293 1.00 0.00 C ATOM 274 C LYS A 18 -2.321 14.615 0.735 1.00 0.00 C ATOM 275 O LYS A 18 -2.162 14.954 -0.437 1.00 0.00 O ATOM 276 CB LYS A 18 -4.436 13.169 0.700 1.00 0.00 C ATOM 277 CG LYS A 18 -5.797 12.949 1.363 1.00 0.00 C ATOM 278 CD LYS A 18 -6.918 13.588 0.539 1.00 0.00 C ATOM 279 CE LYS A 18 -8.290 13.254 1.128 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.462 13.909 2.444 1.00 0.00 N ATOM 0 H LYS A 18 -4.813 15.749 0.127 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.619 14.177 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.568 13.307 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.815 12.283 0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.984 11.881 1.472 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.790 13.375 2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.783 14.669 0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.864 13.234 -0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.075 13.582 0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.393 12.174 1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.475 13.965 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.971 13.355 3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.061 14.868 2.409 1.00 0.00 H new ATOM 294 N ASN A 19 -1.337 14.418 1.599 1.00 0.00 N ATOM 295 CA ASN A 19 0.051 14.597 1.207 1.00 0.00 C ATOM 296 C ASN A 19 0.864 13.381 1.656 1.00 0.00 C ATOM 297 O ASN A 19 2.093 13.410 1.636 1.00 0.00 O ATOM 298 CB ASN A 19 0.654 15.839 1.866 1.00 0.00 C ATOM 299 CG ASN A 19 -0.069 17.108 1.409 1.00 0.00 C ATOM 300 OD1 ASN A 19 -1.078 17.512 1.964 1.00 0.00 O ATOM 301 ND2 ASN A 19 0.500 17.711 0.370 1.00 0.00 N ATOM 0 H ASN A 19 -1.473 14.136 2.570 1.00 0.00 H new ATOM 0 HA ASN A 19 0.083 14.713 0.124 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.587 15.749 2.950 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.713 15.910 1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.092 18.565 -0.010 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.344 17.319 -0.047 1.00 0.00 H new ATOM 308 N LEU A 20 0.144 12.341 2.052 1.00 0.00 N ATOM 309 CA LEU A 20 0.783 11.118 2.506 1.00 0.00 C ATOM 310 C LEU A 20 0.186 9.926 1.754 1.00 0.00 C ATOM 311 O LEU A 20 -0.881 10.039 1.154 1.00 0.00 O ATOM 312 CB LEU A 20 0.687 10.996 4.028 1.00 0.00 C ATOM 313 CG LEU A 20 1.464 12.038 4.835 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.993 12.066 6.290 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.972 11.804 4.724 1.00 0.00 C ATOM 0 H LEU A 20 -0.876 12.321 2.068 1.00 0.00 H new ATOM 0 HA LEU A 20 1.849 11.138 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.364 11.055 4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.039 10.006 4.316 1.00 0.00 H new ATOM 0 HG LEU A 20 1.259 13.021 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.561 12.815 6.842 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.067 12.317 6.324 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.149 11.086 6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.501 12.558 5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.216 10.813 5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.275 11.874 3.679 1.00 0.00 H new ATOM 327 N CYS A 21 0.902 8.813 1.812 1.00 0.00 N ATOM 328 CA CYS A 21 0.456 7.602 1.144 1.00 0.00 C ATOM 329 C CYS A 21 0.236 6.521 2.205 1.00 0.00 C ATOM 330 O CYS A 21 1.076 6.328 3.082 1.00 0.00 O ATOM 331 CB CYS A 21 1.446 7.152 0.068 1.00 0.00 C ATOM 332 SG CYS A 21 1.639 8.316 -1.332 1.00 0.00 S ATOM 0 H CYS A 21 1.787 8.724 2.311 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.482 7.795 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.420 6.999 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.123 6.187 -0.322 1.00 0.00 H new ATOM 337 N TYR A 22 -0.897 5.845 2.089 1.00 0.00 N ATOM 338 CA TYR A 22 -1.238 4.789 3.027 1.00 0.00 C ATOM 339 C TYR A 22 -1.208 3.419 2.345 1.00 0.00 C ATOM 340 O TYR A 22 -1.561 3.297 1.173 1.00 0.00 O ATOM 341 CB TYR A 22 -2.665 5.082 3.493 1.00 0.00 C ATOM 342 CG TYR A 22 -3.747 4.422 2.637 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.885 3.048 2.637 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.586 5.199 1.864 1.00 0.00 C ATOM 345 CE1 TYR A 22 -4.904 2.427 1.831 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.605 4.577 1.059 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.713 3.222 1.082 1.00 0.00 C ATOM 348 OH TYR A 22 -6.676 2.634 0.321 1.00 0.00 O ATOM 0 H TYR A 22 -1.591 6.008 1.359 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.526 4.765 3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.776 4.745 4.524 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.823 6.161 3.491 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.229 2.439 3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.478 6.274 1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.023 1.354 1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.269 5.174 0.451 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.179 3.324 -0.160 1.00 0.00 H new ATOM 358 N LYS A 23 -0.784 2.423 3.108 1.00 0.00 N ATOM 359 CA LYS A 23 -0.704 1.067 2.593 1.00 0.00 C ATOM 360 C LYS A 23 -1.192 0.089 3.664 1.00 0.00 C ATOM 361 O LYS A 23 -0.695 0.096 4.789 1.00 0.00 O ATOM 362 CB LYS A 23 0.709 0.769 2.086 1.00 0.00 C ATOM 363 CG LYS A 23 1.629 0.357 3.236 1.00 0.00 C ATOM 364 CD LYS A 23 1.700 -1.166 3.364 1.00 0.00 C ATOM 365 CE LYS A 23 2.443 -1.575 4.638 1.00 0.00 C ATOM 366 NZ LYS A 23 3.877 -1.223 4.538 1.00 0.00 N ATOM 0 H LYS A 23 -0.492 2.528 4.080 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.359 0.948 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.672 -0.027 1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.114 1.651 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.628 0.758 3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.265 0.787 4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.692 -1.581 3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.205 -1.585 2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.000 -1.077 5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.336 -2.648 4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.382 -1.583 5.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.280 -1.650 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.978 -0.189 4.491 1.00 0.00 H new ATOM 380 N MET A 24 -2.158 -0.730 3.276 1.00 0.00 N ATOM 381 CA MET A 24 -2.719 -1.712 4.188 1.00 0.00 C ATOM 382 C MET A 24 -2.233 -3.121 3.844 1.00 0.00 C ATOM 383 O MET A 24 -2.258 -3.523 2.681 1.00 0.00 O ATOM 384 CB MET A 24 -4.246 -1.666 4.113 1.00 0.00 C ATOM 385 CG MET A 24 -4.876 -2.373 5.315 1.00 0.00 C ATOM 386 SD MET A 24 -6.486 -3.007 4.875 1.00 0.00 S ATOM 387 CE MET A 24 -6.083 -4.728 4.624 1.00 0.00 C ATOM 0 H MET A 24 -2.567 -0.734 2.342 1.00 0.00 H new ATOM 0 HA MET A 24 -2.389 -1.471 5.198 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.581 -0.629 4.080 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.583 -2.139 3.191 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.233 -3.188 5.646 1.00 0.00 H new ATOM 0 HG3 MET A 24 -4.965 -1.678 6.150 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.982 -5.275 4.341 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.340 -4.816 3.831 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.680 -5.146 5.547 1.00 0.00 H new ATOM 397 N PHE A 25 -1.802 -3.833 4.875 1.00 0.00 N ATOM 398 CA PHE A 25 -1.311 -5.188 4.696 1.00 0.00 C ATOM 399 C PHE A 25 -1.730 -6.082 5.865 1.00 0.00 C ATOM 400 O PHE A 25 -2.051 -5.588 6.945 1.00 0.00 O ATOM 401 CB PHE A 25 0.216 -5.109 4.652 1.00 0.00 C ATOM 402 CG PHE A 25 0.904 -5.664 5.901 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.921 -4.935 7.049 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.499 -6.887 5.863 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.560 -5.450 8.208 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.137 -7.402 7.022 1.00 0.00 C ATOM 407 CZ PHE A 25 2.154 -6.673 8.170 1.00 0.00 C ATOM 0 H PHE A 25 -1.783 -3.496 5.838 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.723 -5.615 3.781 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.573 -5.656 3.780 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.512 -4.069 4.519 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.448 -3.964 7.079 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.486 -7.466 4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.574 -4.871 9.119 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.609 -8.373 6.992 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.639 -7.065 9.052 1.00 0.00 H new ATOM 417 N MET A 26 -1.714 -7.382 5.609 1.00 0.00 N ATOM 418 CA MET A 26 -2.088 -8.350 6.627 1.00 0.00 C ATOM 419 C MET A 26 -0.870 -8.787 7.442 1.00 0.00 C ATOM 420 O MET A 26 0.166 -9.135 6.879 1.00 0.00 O ATOM 421 CB MET A 26 -2.722 -9.572 5.961 1.00 0.00 C ATOM 422 CG MET A 26 -4.237 -9.401 5.828 1.00 0.00 C ATOM 423 SD MET A 26 -4.651 -8.895 4.167 1.00 0.00 S ATOM 424 CE MET A 26 -6.413 -8.670 4.342 1.00 0.00 C ATOM 0 H MET A 26 -1.448 -7.788 4.712 1.00 0.00 H new ATOM 0 HA MET A 26 -2.804 -7.881 7.302 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.282 -9.723 4.975 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.503 -10.464 6.547 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.739 -10.338 6.067 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.591 -8.658 6.542 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.836 -8.351 3.389 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.872 -9.611 4.646 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.609 -7.910 5.098 1.00 0.00 H new ATOM 434 N VAL A 27 -1.035 -8.754 8.757 1.00 0.00 N ATOM 435 CA VAL A 27 0.039 -9.143 9.655 1.00 0.00 C ATOM 436 C VAL A 27 0.334 -10.633 9.476 1.00 0.00 C ATOM 437 O VAL A 27 -0.022 -11.447 10.326 1.00 0.00 O ATOM 438 CB VAL A 27 -0.325 -8.775 11.095 1.00 0.00 C ATOM 439 CG1 VAL A 27 0.728 -9.293 12.076 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.516 -7.264 11.243 1.00 0.00 C ATOM 0 H VAL A 27 -1.896 -8.464 9.221 1.00 0.00 H new ATOM 0 HA VAL A 27 0.953 -8.600 9.415 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.272 -9.258 11.335 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.445 -9.018 13.092 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.794 -10.378 11.999 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.696 -8.852 11.837 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.774 -7.029 12.276 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.408 -6.752 10.975 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.319 -6.932 10.584 1.00 0.00 H new ATOM 450 N ALA A 28 0.983 -10.945 8.363 1.00 0.00 N ATOM 451 CA ALA A 28 1.330 -12.323 8.061 1.00 0.00 C ATOM 452 C ALA A 28 2.331 -12.351 6.904 1.00 0.00 C ATOM 453 O ALA A 28 3.297 -13.111 6.932 1.00 0.00 O ATOM 454 CB ALA A 28 0.058 -13.114 7.750 1.00 0.00 C ATOM 0 H ALA A 28 1.277 -10.267 7.660 1.00 0.00 H new ATOM 0 HA ALA A 28 1.806 -12.795 8.920 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.319 -14.148 7.523 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.607 -13.088 8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.446 -12.670 6.891 1.00 0.00 H new ATOM 460 N ALA A 29 2.064 -11.512 5.913 1.00 0.00 N ATOM 461 CA ALA A 29 2.929 -11.430 4.749 1.00 0.00 C ATOM 462 C ALA A 29 3.439 -9.996 4.596 1.00 0.00 C ATOM 463 O ALA A 29 2.950 -9.246 3.753 1.00 0.00 O ATOM 464 CB ALA A 29 2.168 -11.913 3.512 1.00 0.00 C ATOM 0 H ALA A 29 1.261 -10.883 5.893 1.00 0.00 H new ATOM 0 HA ALA A 29 3.798 -12.077 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.817 -11.851 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.854 -12.946 3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.290 -11.286 3.357 1.00 0.00 H new ATOM 470 N PRO A 30 4.440 -9.648 5.449 1.00 0.00 N ATOM 471 CA PRO A 30 5.021 -8.317 5.417 1.00 0.00 C ATOM 472 C PRO A 30 5.944 -8.150 4.209 1.00 0.00 C ATOM 473 O PRO A 30 7.118 -7.816 4.361 1.00 0.00 O ATOM 474 CB PRO A 30 5.748 -8.173 6.744 1.00 0.00 C ATOM 475 CG PRO A 30 5.940 -9.586 7.269 1.00 0.00 C ATOM 476 CD PRO A 30 5.043 -10.510 6.461 1.00 0.00 C ATOM 0 HA PRO A 30 4.272 -7.534 5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.707 -7.672 6.612 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.168 -7.572 7.444 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.983 -9.889 7.176 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.686 -9.638 8.328 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.615 -11.317 6.004 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.283 -10.974 7.090 1.00 0.00 H new ATOM 484 N HIS A 31 5.379 -8.390 3.035 1.00 0.00 N ATOM 485 CA HIS A 31 6.137 -8.270 1.801 1.00 0.00 C ATOM 486 C HIS A 31 5.205 -7.841 0.666 1.00 0.00 C ATOM 487 O HIS A 31 5.528 -6.930 -0.096 1.00 0.00 O ATOM 488 CB HIS A 31 6.885 -9.569 1.494 1.00 0.00 C ATOM 489 CG HIS A 31 7.617 -9.560 0.174 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.593 -8.629 -0.136 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.505 -10.377 -0.913 1.00 0.00 C ATOM 492 CE1 HIS A 31 9.041 -8.884 -1.357 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.366 -9.967 -1.837 1.00 0.00 N ATOM 0 H HIS A 31 4.405 -8.667 2.912 1.00 0.00 H new ATOM 0 HA HIS A 31 6.898 -7.498 1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.601 -9.761 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.174 -10.395 1.498 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.830 -11.215 -1.006 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.807 -8.331 -1.880 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.500 -10.392 -2.754 1.00 0.00 H new ATOM 501 N VAL A 32 4.068 -8.516 0.589 1.00 0.00 N ATOM 502 CA VAL A 32 3.087 -8.215 -0.440 1.00 0.00 C ATOM 503 C VAL A 32 1.978 -7.347 0.157 1.00 0.00 C ATOM 504 O VAL A 32 1.374 -7.712 1.164 1.00 0.00 O ATOM 505 CB VAL A 32 2.564 -9.513 -1.059 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.578 -9.221 -2.192 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.717 -10.392 -1.547 1.00 0.00 C ATOM 0 H VAL A 32 3.804 -9.271 1.222 1.00 0.00 H new ATOM 0 HA VAL A 32 3.544 -7.646 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 32 2.030 -10.063 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.221 -10.160 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.733 -8.654 -1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.077 -8.640 -2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.317 -11.308 -1.982 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.292 -9.853 -2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.365 -10.642 -0.707 1.00 0.00 H new ATOM 517 N PRO A 33 1.737 -6.185 -0.508 1.00 0.00 N ATOM 518 CA PRO A 33 0.710 -5.263 -0.053 1.00 0.00 C ATOM 519 C PRO A 33 -0.687 -5.786 -0.392 1.00 0.00 C ATOM 520 O PRO A 33 -0.825 -6.813 -1.055 1.00 0.00 O ATOM 521 CB PRO A 33 1.034 -3.946 -0.740 1.00 0.00 C ATOM 522 CG PRO A 33 1.944 -4.296 -1.906 1.00 0.00 C ATOM 523 CD PRO A 33 2.432 -5.721 -1.704 1.00 0.00 C ATOM 0 HA PRO A 33 0.703 -5.142 1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.126 -3.453 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.527 -3.258 -0.053 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.406 -4.207 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.787 -3.607 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.197 -6.346 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.513 -5.754 -1.571 1.00 0.00 H new ATOM 531 N VAL A 34 -1.687 -5.056 0.078 1.00 0.00 N ATOM 532 CA VAL A 34 -3.069 -5.435 -0.167 1.00 0.00 C ATOM 533 C VAL A 34 -3.800 -4.271 -0.839 1.00 0.00 C ATOM 534 O VAL A 34 -4.322 -4.415 -1.943 1.00 0.00 O ATOM 535 CB VAL A 34 -3.729 -5.881 1.139 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.133 -6.431 0.884 1.00 0.00 C ATOM 537 CG2 VAL A 34 -2.861 -6.910 1.868 1.00 0.00 C ATOM 0 H VAL A 34 -1.569 -4.204 0.627 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.117 -6.286 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.824 -5.006 1.782 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.580 -6.741 1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.750 -5.657 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.072 -7.288 0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.353 -7.211 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.720 -7.784 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.891 -6.469 2.099 1.00 0.00 H new ATOM 547 N LYS A 35 -3.815 -3.143 -0.143 1.00 0.00 N ATOM 548 CA LYS A 35 -4.474 -1.955 -0.659 1.00 0.00 C ATOM 549 C LYS A 35 -3.482 -0.790 -0.668 1.00 0.00 C ATOM 550 O LYS A 35 -2.508 -0.793 0.084 1.00 0.00 O ATOM 551 CB LYS A 35 -5.753 -1.667 0.130 1.00 0.00 C ATOM 552 CG LYS A 35 -6.696 -2.871 0.104 1.00 0.00 C ATOM 553 CD LYS A 35 -7.242 -3.170 1.502 1.00 0.00 C ATOM 554 CE LYS A 35 -8.382 -4.189 1.439 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.271 -4.044 2.613 1.00 0.00 N ATOM 0 H LYS A 35 -3.382 -3.027 0.773 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.791 -2.112 -1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.501 -1.421 1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.257 -0.797 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.523 -2.675 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.167 -3.744 -0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.441 -3.553 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.598 -2.248 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.954 -4.047 0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.974 -5.199 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.755 -4.946 2.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.706 -3.779 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.977 -3.304 2.424 1.00 0.00 H new ATOM 569 N ARG A 36 -3.763 0.179 -1.527 1.00 0.00 N ATOM 570 CA ARG A 36 -2.907 1.347 -1.644 1.00 0.00 C ATOM 571 C ARG A 36 -3.723 2.559 -2.097 1.00 0.00 C ATOM 572 O ARG A 36 -4.429 2.497 -3.102 1.00 0.00 O ATOM 573 CB ARG A 36 -1.774 1.102 -2.642 1.00 0.00 C ATOM 574 CG ARG A 36 -0.761 0.098 -2.087 1.00 0.00 C ATOM 575 CD ARG A 36 -1.138 -1.332 -2.477 1.00 0.00 C ATOM 576 NE ARG A 36 -0.057 -1.937 -3.287 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.125 -2.122 -4.613 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.223 -1.751 -5.285 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.904 -2.679 -5.265 1.00 0.00 N ATOM 0 H ARG A 36 -4.572 0.179 -2.149 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.475 1.541 -0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.185 0.728 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.273 2.043 -2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.234 0.332 -2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.716 0.183 -1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.310 -1.929 -1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.070 -1.330 -3.042 1.00 0.00 H new ATOM 0 HE ARG A 36 0.793 -2.232 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.007 -1.328 -4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.275 -1.892 -6.294 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.739 -2.962 -4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.852 -2.820 -6.274 1.00 0.00 H new ATOM 593 N GLY A 37 -3.600 3.635 -1.333 1.00 0.00 N ATOM 594 CA GLY A 37 -4.317 4.860 -1.643 1.00 0.00 C ATOM 595 C GLY A 37 -3.635 6.071 -1.004 1.00 0.00 C ATOM 596 O GLY A 37 -2.517 5.966 -0.502 1.00 0.00 O ATOM 0 H GLY A 37 -3.014 3.683 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.365 4.994 -2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.344 4.785 -1.285 1.00 0.00 H new ATOM 600 N CYS A 38 -4.337 7.194 -1.044 1.00 0.00 N ATOM 601 CA CYS A 38 -3.813 8.425 -0.475 1.00 0.00 C ATOM 602 C CYS A 38 -4.514 8.673 0.862 1.00 0.00 C ATOM 603 O CYS A 38 -5.529 8.045 1.160 1.00 0.00 O ATOM 604 CB CYS A 38 -3.978 9.606 -1.434 1.00 0.00 C ATOM 605 SG CYS A 38 -2.847 9.590 -2.873 1.00 0.00 S ATOM 0 H CYS A 38 -5.264 7.278 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.741 8.324 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.006 9.620 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.824 10.531 -0.879 1.00 0.00 H new ATOM 610 N ILE A 39 -3.945 9.590 1.630 1.00 0.00 N ATOM 611 CA ILE A 39 -4.503 9.929 2.929 1.00 0.00 C ATOM 612 C ILE A 39 -3.910 11.257 3.403 1.00 0.00 C ATOM 613 O ILE A 39 -2.913 11.726 2.856 1.00 0.00 O ATOM 614 CB ILE A 39 -4.301 8.777 3.916 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.356 8.813 5.023 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.878 8.782 4.479 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.660 7.404 5.536 1.00 0.00 C ATOM 0 H ILE A 39 -3.104 10.109 1.378 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.581 10.070 2.856 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.431 7.838 3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.004 9.435 5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.270 9.271 4.645 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.760 7.954 5.178 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.164 8.673 3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.695 9.723 4.998 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.413 7.458 6.322 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.035 6.791 4.716 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.749 6.958 5.936 1.00 0.00 H new ATOM 629 N ASP A 40 -4.547 11.825 4.416 1.00 0.00 N ATOM 630 CA ASP A 40 -4.095 13.090 4.970 1.00 0.00 C ATOM 631 C ASP A 40 -3.494 12.848 6.356 1.00 0.00 C ATOM 632 O ASP A 40 -2.352 13.224 6.616 1.00 0.00 O ATOM 633 CB ASP A 40 -5.258 14.071 5.123 1.00 0.00 C ATOM 634 CG ASP A 40 -6.510 13.492 5.785 1.00 0.00 C ATOM 635 OD1 ASP A 40 -7.187 12.686 5.112 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.762 13.870 6.950 1.00 0.00 O ATOM 0 H ASP A 40 -5.373 11.432 4.868 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.355 13.512 4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.918 14.925 5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.528 14.447 4.136 1.00 0.00 H new ATOM 641 N VAL A 41 -4.291 12.223 7.211 1.00 0.00 N ATOM 642 CA VAL A 41 -3.852 11.927 8.564 1.00 0.00 C ATOM 643 C VAL A 41 -3.601 10.424 8.697 1.00 0.00 C ATOM 644 O VAL A 41 -4.468 9.615 8.373 1.00 0.00 O ATOM 645 CB VAL A 41 -4.876 12.454 9.572 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.111 11.553 9.621 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.251 12.602 10.961 1.00 0.00 C ATOM 0 H VAL A 41 -5.238 11.914 6.993 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.911 12.433 8.780 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.195 13.442 9.240 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.823 11.950 10.345 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.576 11.519 8.636 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.816 10.546 9.917 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.999 12.978 11.659 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.891 11.632 11.303 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.417 13.302 10.912 1.00 0.00 H new ATOM 657 N CYS A 42 -2.409 10.096 9.174 1.00 0.00 N ATOM 658 CA CYS A 42 -2.032 8.704 9.353 1.00 0.00 C ATOM 659 C CYS A 42 -2.838 8.135 10.522 1.00 0.00 C ATOM 660 O CYS A 42 -2.675 8.568 11.662 1.00 0.00 O ATOM 661 CB CYS A 42 -0.525 8.550 9.571 1.00 0.00 C ATOM 662 SG CYS A 42 0.103 6.839 9.404 1.00 0.00 S ATOM 0 H CYS A 42 -1.692 10.770 9.442 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.261 8.143 8.447 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.002 9.186 8.857 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.277 8.918 10.567 1.00 0.00 H new ATOM 667 N PRO A 43 -3.714 7.149 10.191 1.00 0.00 N ATOM 668 CA PRO A 43 -4.546 6.516 11.200 1.00 0.00 C ATOM 669 C PRO A 43 -3.727 5.549 12.058 1.00 0.00 C ATOM 670 O PRO A 43 -2.520 5.412 11.866 1.00 0.00 O ATOM 671 CB PRO A 43 -5.654 5.826 10.420 1.00 0.00 C ATOM 672 CG PRO A 43 -5.146 5.706 8.993 1.00 0.00 C ATOM 673 CD PRO A 43 -3.933 6.611 8.851 1.00 0.00 C ATOM 0 HA PRO A 43 -4.962 7.230 11.910 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.875 4.845 10.840 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.577 6.404 10.459 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.880 4.673 8.768 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.923 5.996 8.286 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.063 6.056 8.500 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.115 7.407 8.129 1.00 0.00 H new ATOM 681 N LYS A 44 -4.417 4.903 12.987 1.00 0.00 N ATOM 682 CA LYS A 44 -3.770 3.953 13.875 1.00 0.00 C ATOM 683 C LYS A 44 -3.778 2.568 13.226 1.00 0.00 C ATOM 684 O LYS A 44 -4.462 2.350 12.227 1.00 0.00 O ATOM 685 CB LYS A 44 -4.417 3.988 15.261 1.00 0.00 C ATOM 686 CG LYS A 44 -3.441 3.503 16.335 1.00 0.00 C ATOM 687 CD LYS A 44 -3.790 4.097 17.701 1.00 0.00 C ATOM 688 CE LYS A 44 -5.162 3.615 18.175 1.00 0.00 C ATOM 689 NZ LYS A 44 -5.162 2.145 18.352 1.00 0.00 N ATOM 0 H LYS A 44 -5.418 5.019 13.144 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.726 4.226 14.030 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.740 5.004 15.490 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.309 3.362 15.266 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.467 2.415 16.390 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.424 3.784 16.061 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.030 3.814 18.429 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.784 5.185 17.640 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.419 4.101 19.116 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.925 3.900 17.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.967 1.867 18.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.243 1.684 17.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.275 1.850 18.809 1.00 0.00 H new ATOM 703 N SER A 45 -3.012 1.666 13.822 1.00 0.00 N ATOM 704 CA SER A 45 -2.923 0.307 13.315 1.00 0.00 C ATOM 705 C SER A 45 -3.679 -0.648 14.240 1.00 0.00 C ATOM 706 O SER A 45 -4.017 -0.288 15.367 1.00 0.00 O ATOM 707 CB SER A 45 -1.464 -0.134 13.174 1.00 0.00 C ATOM 708 OG SER A 45 -0.902 0.268 11.928 1.00 0.00 O ATOM 0 H SER A 45 -2.447 1.850 14.651 1.00 0.00 H new ATOM 0 HA SER A 45 -3.380 0.281 12.326 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.877 0.289 13.989 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.403 -1.218 13.266 1.00 0.00 H new ATOM 0 HG SER A 45 0.060 0.419 12.037 1.00 0.00 H new ATOM 714 N SER A 46 -3.924 -1.846 13.730 1.00 0.00 N ATOM 715 CA SER A 46 -4.635 -2.855 14.497 1.00 0.00 C ATOM 716 C SER A 46 -3.771 -4.110 14.637 1.00 0.00 C ATOM 717 O SER A 46 -2.643 -4.149 14.148 1.00 0.00 O ATOM 718 CB SER A 46 -5.973 -3.202 13.842 1.00 0.00 C ATOM 719 OG SER A 46 -5.801 -3.886 12.604 1.00 0.00 O ATOM 0 H SER A 46 -3.643 -2.141 12.795 1.00 0.00 H new ATOM 0 HA SER A 46 -4.840 -2.451 15.488 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.558 -3.823 14.520 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.542 -2.288 13.675 1.00 0.00 H new ATOM 0 HG SER A 46 -5.035 -3.507 12.125 1.00 0.00 H new ATOM 725 N LEU A 47 -4.333 -5.104 15.308 1.00 0.00 N ATOM 726 CA LEU A 47 -3.629 -6.357 15.519 1.00 0.00 C ATOM 727 C LEU A 47 -3.837 -7.266 14.305 1.00 0.00 C ATOM 728 O LEU A 47 -3.067 -8.198 14.084 1.00 0.00 O ATOM 729 CB LEU A 47 -4.053 -6.994 16.844 1.00 0.00 C ATOM 730 CG LEU A 47 -3.892 -6.121 18.090 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.483 -6.809 19.322 1.00 0.00 C ATOM 732 CD2 LEU A 47 -2.429 -5.728 18.299 1.00 0.00 C ATOM 0 H LEU A 47 -5.268 -5.067 15.713 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.557 -6.181 15.605 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -5.099 -7.289 16.764 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.475 -7.907 16.987 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.454 -5.200 17.936 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -4.355 -6.167 20.194 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.545 -6.995 19.161 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.971 -7.756 19.491 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.343 -5.108 19.191 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.825 -6.627 18.422 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.075 -5.169 17.433 1.00 0.00 H new ATOM 744 N LEU A 48 -4.883 -6.961 13.551 1.00 0.00 N ATOM 745 CA LEU A 48 -5.203 -7.738 12.366 1.00 0.00 C ATOM 746 C LEU A 48 -4.486 -7.134 11.156 1.00 0.00 C ATOM 747 O LEU A 48 -3.619 -7.772 10.562 1.00 0.00 O ATOM 748 CB LEU A 48 -6.719 -7.848 12.190 1.00 0.00 C ATOM 749 CG LEU A 48 -7.197 -8.718 11.026 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.916 -10.197 11.294 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.675 -8.461 10.721 1.00 0.00 C ATOM 0 H LEU A 48 -5.520 -6.186 13.738 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.843 -8.761 12.473 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.144 -8.244 13.112 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.123 -6.844 12.058 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.631 -8.440 10.137 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.266 -10.792 10.451 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.844 -10.346 11.424 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.438 -10.508 12.199 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.990 -9.092 9.890 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.274 -8.695 11.601 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.815 -7.413 10.455 1.00 0.00 H new ATOM 763 N VAL A 49 -4.875 -5.910 10.828 1.00 0.00 N ATOM 764 CA VAL A 49 -4.281 -5.213 9.701 1.00 0.00 C ATOM 765 C VAL A 49 -3.385 -4.086 10.219 1.00 0.00 C ATOM 766 O VAL A 49 -3.429 -3.746 11.400 1.00 0.00 O ATOM 767 CB VAL A 49 -5.377 -4.718 8.755 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.264 -5.875 8.292 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.210 -3.616 9.410 1.00 0.00 C ATOM 0 H VAL A 49 -5.595 -5.384 11.324 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.652 -5.889 9.122 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.894 -4.293 7.875 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.035 -5.496 7.621 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.656 -6.612 7.767 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.734 -6.342 9.157 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.982 -3.282 8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.678 -4.003 10.315 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.565 -2.776 9.667 1.00 0.00 H new ATOM 779 N LYS A 50 -2.592 -3.538 9.309 1.00 0.00 N ATOM 780 CA LYS A 50 -1.687 -2.457 9.659 1.00 0.00 C ATOM 781 C LYS A 50 -1.649 -1.439 8.517 1.00 0.00 C ATOM 782 O LYS A 50 -1.546 -1.814 7.350 1.00 0.00 O ATOM 783 CB LYS A 50 -0.311 -3.010 10.036 1.00 0.00 C ATOM 784 CG LYS A 50 0.504 -1.972 10.810 1.00 0.00 C ATOM 785 CD LYS A 50 1.979 -2.372 10.875 1.00 0.00 C ATOM 786 CE LYS A 50 2.768 -1.412 11.768 1.00 0.00 C ATOM 787 NZ LYS A 50 4.212 -1.734 11.726 1.00 0.00 N ATOM 0 H LYS A 50 -2.558 -3.823 8.330 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.046 -1.931 10.544 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.430 -3.909 10.641 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.227 -3.301 9.134 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.408 -0.998 10.330 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.106 -1.871 11.820 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.067 -3.388 11.260 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.404 -2.373 9.871 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.609 -0.385 11.438 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.404 -1.478 12.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.733 -1.073 12.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.361 -2.707 12.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.559 -1.648 10.749 1.00 0.00 H new ATOM 801 N TYR A 51 -1.735 -0.172 8.893 1.00 0.00 N ATOM 802 CA TYR A 51 -1.712 0.903 7.915 1.00 0.00 C ATOM 803 C TYR A 51 -0.474 1.783 8.096 1.00 0.00 C ATOM 804 O TYR A 51 -0.482 2.714 8.899 1.00 0.00 O ATOM 805 CB TYR A 51 -2.963 1.742 8.181 1.00 0.00 C ATOM 806 CG TYR A 51 -4.265 1.079 7.728 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.723 1.267 6.440 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.982 0.294 8.608 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.949 0.643 6.013 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.208 -0.330 8.181 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.631 -0.125 6.905 1.00 0.00 C ATOM 812 OH TYR A 51 -7.789 -0.714 6.502 1.00 0.00 O ATOM 0 H TYR A 51 -1.821 0.135 9.862 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.686 0.500 6.903 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.027 1.952 9.249 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.860 2.701 7.673 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.162 1.882 5.752 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.624 0.148 9.616 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.318 0.782 5.008 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.779 -0.947 8.859 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.585 -1.548 6.030 1.00 0.00 H new ATOM 822 N VAL A 52 0.562 1.456 7.337 1.00 0.00 N ATOM 823 CA VAL A 52 1.805 2.205 7.403 1.00 0.00 C ATOM 824 C VAL A 52 1.755 3.357 6.398 1.00 0.00 C ATOM 825 O VAL A 52 1.334 3.173 5.257 1.00 0.00 O ATOM 826 CB VAL A 52 2.993 1.267 7.180 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.317 2.029 7.269 1.00 0.00 C ATOM 828 CG2 VAL A 52 2.964 0.101 8.170 1.00 0.00 C ATOM 0 H VAL A 52 0.566 0.682 6.673 1.00 0.00 H new ATOM 0 HA VAL A 52 1.935 2.643 8.393 1.00 0.00 H new ATOM 0 HB VAL A 52 2.910 0.855 6.174 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.145 1.339 7.107 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.340 2.809 6.508 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.410 2.482 8.256 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.819 -0.551 7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.010 0.487 9.188 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.042 -0.465 8.038 1.00 0.00 H new ATOM 838 N CYS A 53 2.192 4.521 6.858 1.00 0.00 N ATOM 839 CA CYS A 53 2.203 5.703 6.013 1.00 0.00 C ATOM 840 C CYS A 53 3.658 6.060 5.705 1.00 0.00 C ATOM 841 O CYS A 53 4.561 5.709 6.463 1.00 0.00 O ATOM 842 CB CYS A 53 1.454 6.869 6.662 1.00 0.00 C ATOM 843 SG CYS A 53 -0.147 6.422 7.428 1.00 0.00 S ATOM 0 H CYS A 53 2.541 4.670 7.805 1.00 0.00 H new ATOM 0 HA CYS A 53 1.677 5.492 5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.094 7.314 7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.278 7.635 5.907 1.00 0.00 H new ATOM 848 N CYS A 54 3.841 6.752 4.590 1.00 0.00 N ATOM 849 CA CYS A 54 5.171 7.160 4.172 1.00 0.00 C ATOM 850 C CYS A 54 5.042 8.435 3.337 1.00 0.00 C ATOM 851 O CYS A 54 4.092 8.586 2.571 1.00 0.00 O ATOM 852 CB CYS A 54 5.890 6.047 3.408 1.00 0.00 C ATOM 853 SG CYS A 54 4.791 4.937 2.454 1.00 0.00 S ATOM 0 H CYS A 54 3.090 7.040 3.963 1.00 0.00 H new ATOM 0 HA CYS A 54 5.785 7.363 5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.608 6.500 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.460 5.448 4.118 1.00 0.00 H new ATOM 858 N ASN A 55 6.012 9.320 3.513 1.00 0.00 N ATOM 859 CA ASN A 55 6.019 10.578 2.785 1.00 0.00 C ATOM 860 C ASN A 55 7.032 10.494 1.641 1.00 0.00 C ATOM 861 O ASN A 55 7.849 11.397 1.464 1.00 0.00 O ATOM 862 CB ASN A 55 6.427 11.739 3.694 1.00 0.00 C ATOM 863 CG ASN A 55 7.834 11.526 4.257 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.339 10.418 4.334 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.436 12.646 4.646 1.00 0.00 N ATOM 0 H ASN A 55 6.799 9.191 4.149 1.00 0.00 H new ATOM 0 HA ASN A 55 5.012 10.754 2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.393 12.673 3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.714 11.832 4.513 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.378 12.610 5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.956 13.541 4.554 1.00 0.00 H new ATOM 872 N THR A 56 6.946 9.403 0.895 1.00 0.00 N ATOM 873 CA THR A 56 7.845 9.190 -0.226 1.00 0.00 C ATOM 874 C THR A 56 7.053 8.816 -1.481 1.00 0.00 C ATOM 875 O THR A 56 6.005 8.179 -1.390 1.00 0.00 O ATOM 876 CB THR A 56 8.870 8.131 0.184 1.00 0.00 C ATOM 877 OG1 THR A 56 8.135 7.241 1.020 1.00 0.00 O ATOM 878 CG2 THR A 56 9.957 8.693 1.103 1.00 0.00 C ATOM 0 H THR A 56 6.267 8.657 1.045 1.00 0.00 H new ATOM 0 HA THR A 56 8.384 10.103 -0.480 1.00 0.00 H new ATOM 0 HB THR A 56 9.332 7.709 -0.708 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.724 6.521 1.329 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.658 7.900 1.364 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.489 9.494 0.590 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.499 9.086 2.011 1.00 0.00 H new ATOM 886 N ASP A 57 7.586 9.227 -2.622 1.00 0.00 N ATOM 887 CA ASP A 57 6.942 8.942 -3.893 1.00 0.00 C ATOM 888 C ASP A 57 6.929 7.430 -4.127 1.00 0.00 C ATOM 889 O ASP A 57 7.890 6.739 -3.794 1.00 0.00 O ATOM 890 CB ASP A 57 7.700 9.593 -5.053 1.00 0.00 C ATOM 891 CG ASP A 57 7.724 11.122 -5.032 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.692 11.711 -5.420 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.774 11.668 -4.629 1.00 0.00 O ATOM 0 H ASP A 57 8.456 9.755 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 57 5.929 9.342 -3.854 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.727 9.228 -5.046 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.251 9.264 -5.990 1.00 0.00 H new ATOM 898 N LYS A 58 5.829 6.961 -4.697 1.00 0.00 N ATOM 899 CA LYS A 58 5.678 5.543 -4.978 1.00 0.00 C ATOM 900 C LYS A 58 6.237 4.733 -3.807 1.00 0.00 C ATOM 901 O LYS A 58 7.131 3.907 -3.990 1.00 0.00 O ATOM 902 CB LYS A 58 6.312 5.194 -6.326 1.00 0.00 C ATOM 903 CG LYS A 58 7.774 5.642 -6.377 1.00 0.00 C ATOM 904 CD LYS A 58 8.456 5.145 -7.653 1.00 0.00 C ATOM 905 CE LYS A 58 9.851 5.753 -7.802 1.00 0.00 C ATOM 906 NZ LYS A 58 10.750 5.256 -6.737 1.00 0.00 N ATOM 0 H LYS A 58 5.034 7.537 -4.972 1.00 0.00 H new ATOM 0 HA LYS A 58 4.624 5.283 -5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.252 4.119 -6.493 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.753 5.673 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.826 6.730 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.305 5.261 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.530 4.058 -7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.848 5.405 -8.519 1.00 0.00 H new ATOM 0 HE2 LYS A 58 10.262 5.500 -8.780 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.787 6.840 -7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.713 5.612 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.411 5.590 -5.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.758 4.216 -6.747 1.00 0.00 H new ATOM 920 N CYS A 59 5.689 4.997 -2.630 1.00 0.00 N ATOM 921 CA CYS A 59 6.122 4.303 -1.430 1.00 0.00 C ATOM 922 C CYS A 59 5.147 3.154 -1.161 1.00 0.00 C ATOM 923 O CYS A 59 5.567 2.029 -0.893 1.00 0.00 O ATOM 924 CB CYS A 59 6.229 5.252 -0.235 1.00 0.00 C ATOM 925 SG CYS A 59 4.638 5.637 0.584 1.00 0.00 S ATOM 0 H CYS A 59 4.948 5.683 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 59 7.124 3.901 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.903 4.813 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.685 6.184 -0.569 1.00 0.00 H new ATOM 930 N ASN A 60 3.865 3.477 -1.243 1.00 0.00 N ATOM 931 CA ASN A 60 2.827 2.486 -1.012 1.00 0.00 C ATOM 932 C ASN A 60 2.644 1.642 -2.275 1.00 0.00 C ATOM 933 O ASN A 60 2.730 0.416 -2.225 1.00 0.00 O ATOM 934 CB ASN A 60 1.489 3.155 -0.692 1.00 0.00 C ATOM 935 CG ASN A 60 1.016 4.023 -1.860 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.798 4.527 -2.649 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.304 4.168 -1.926 1.00 0.00 N ATOM 0 H ASN A 60 3.521 4.411 -1.466 1.00 0.00 H new ATOM 0 HA ASN A 60 3.132 1.868 -0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.740 2.393 -0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.590 3.768 0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.719 4.729 -2.670 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.902 3.718 -1.233 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 0.231 -8.932 3.936 1.00 0.00 O HETATM 948 O HOH A 62 5.458 -13.717 8.643 1.00 0.00 O