USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 448 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 Single : A 1 LEU N :NH3+ -156:sc= -0.0592 (180deg=-0.933) USER MOD Single : A 2 LYS NZ :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+ 172:sc= 0 (180deg=-0.02) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 100:sc= -1.93 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.26! C(o=-3.3!,f=-4.5!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -155:sc= -0.266 (180deg=-0.587) USER MOD Single : A 31 HIS : no HD1:sc= -0.0445 X(o=-0.044,f=-0.46) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 140:sc= -1.09 USER MOD Single : A 46 SER OG : rot -29:sc= 1.47 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.209 K(o=-0.21,f=-5.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -2.6 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.08! C(o=-2.1!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.601 7.455 -1.807 1.00 0.00 N ATOM 2 CA LEU A 1 -11.363 7.076 -1.148 1.00 0.00 C ATOM 3 C LEU A 1 -11.613 5.852 -0.265 1.00 0.00 C ATOM 4 O LEU A 1 -11.594 5.952 0.961 1.00 0.00 O ATOM 5 CB LEU A 1 -10.772 8.268 -0.393 1.00 0.00 C ATOM 6 CG LEU A 1 -10.196 9.392 -1.257 1.00 0.00 C ATOM 7 CD1 LEU A 1 -11.245 10.474 -1.520 1.00 0.00 C ATOM 8 CD2 LEU A 1 -8.923 9.966 -0.634 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.384 7.984 -2.676 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.142 6.600 -2.048 1.00 0.00 H new ATOM 0 H3 LEU A 1 -13.165 8.053 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.612 6.790 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -11.549 8.689 0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.983 7.901 0.264 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.919 8.971 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -10.810 11.261 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -12.097 10.036 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.577 10.897 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.535 10.763 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.150 10.367 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.175 9.178 -0.543 1.00 0.00 H new ATOM 18 N LYS A 2 -11.843 4.725 -0.922 1.00 0.00 N ATOM 19 CA LYS A 2 -12.097 3.483 -0.212 1.00 0.00 C ATOM 20 C LYS A 2 -11.104 2.419 -0.683 1.00 0.00 C ATOM 21 O LYS A 2 -10.987 2.160 -1.880 1.00 0.00 O ATOM 22 CB LYS A 2 -13.562 3.068 -0.366 1.00 0.00 C ATOM 23 CG LYS A 2 -14.430 3.709 0.718 1.00 0.00 C ATOM 24 CD LYS A 2 -15.869 3.891 0.232 1.00 0.00 C ATOM 25 CE LYS A 2 -16.621 4.894 1.109 1.00 0.00 C ATOM 26 NZ LYS A 2 -18.007 5.074 0.619 1.00 0.00 N ATOM 0 H LYS A 2 -11.859 4.646 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.938 3.617 0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.926 3.363 -1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.644 1.983 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.421 3.086 1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.012 4.676 0.999 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.867 4.237 -0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.386 2.931 0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.636 4.544 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.100 5.852 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.503 5.758 1.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.986 5.429 -0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.506 4.162 0.646 1.00 0.00 H new ATOM 39 N CYS A 3 -10.414 1.831 0.283 1.00 0.00 N ATOM 40 CA CYS A 3 -9.434 0.801 -0.018 1.00 0.00 C ATOM 41 C CYS A 3 -9.796 -0.454 0.779 1.00 0.00 C ATOM 42 O CYS A 3 -10.670 -0.414 1.643 1.00 0.00 O ATOM 43 CB CYS A 3 -8.009 1.272 0.276 1.00 0.00 C ATOM 44 SG CYS A 3 -7.687 3.032 -0.109 1.00 0.00 S ATOM 0 H CYS A 3 -10.514 2.048 1.275 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.458 0.573 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.795 1.101 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.313 0.657 -0.294 1.00 0.00 H new ATOM 49 N LYS A 4 -9.106 -1.539 0.459 1.00 0.00 N ATOM 50 CA LYS A 4 -9.344 -2.803 1.135 1.00 0.00 C ATOM 51 C LYS A 4 -8.444 -2.894 2.369 1.00 0.00 C ATOM 52 O LYS A 4 -7.300 -2.444 2.342 1.00 0.00 O ATOM 53 CB LYS A 4 -9.172 -3.971 0.162 1.00 0.00 C ATOM 54 CG LYS A 4 -10.455 -4.212 -0.637 1.00 0.00 C ATOM 55 CD LYS A 4 -11.254 -5.378 -0.052 1.00 0.00 C ATOM 56 CE LYS A 4 -12.561 -5.586 -0.819 1.00 0.00 C ATOM 57 NZ LYS A 4 -13.550 -6.294 0.024 1.00 0.00 N ATOM 0 H LYS A 4 -8.382 -1.569 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.374 -2.859 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.348 -3.762 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.908 -4.873 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.066 -3.309 -0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.206 -4.423 -1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.656 -6.289 -0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.471 -5.184 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.964 -4.622 -1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.370 -6.160 -1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.431 -6.427 -0.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.170 -7.222 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.745 -5.732 0.877 1.00 0.00 H new ATOM 70 N LYS A 5 -8.996 -3.479 3.422 1.00 0.00 N ATOM 71 CA LYS A 5 -8.258 -3.635 4.664 1.00 0.00 C ATOM 72 C LYS A 5 -7.315 -4.833 4.545 1.00 0.00 C ATOM 73 O LYS A 5 -7.144 -5.388 3.461 1.00 0.00 O ATOM 74 CB LYS A 5 -9.220 -3.724 5.851 1.00 0.00 C ATOM 75 CG LYS A 5 -9.884 -2.372 6.121 1.00 0.00 C ATOM 76 CD LYS A 5 -10.680 -2.404 7.427 1.00 0.00 C ATOM 77 CE LYS A 5 -12.083 -2.970 7.201 1.00 0.00 C ATOM 78 NZ LYS A 5 -12.773 -3.180 8.494 1.00 0.00 N ATOM 0 H LYS A 5 -9.946 -3.851 3.441 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.638 -2.759 4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.984 -4.475 5.649 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.679 -4.051 6.739 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.123 -1.593 6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.546 -2.116 5.294 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.153 -3.011 8.163 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.752 -1.397 7.838 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.662 -2.286 6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.018 -3.914 6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.766 -3.435 8.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.305 -3.948 9.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.733 -2.305 9.055 1.00 0.00 H new ATOM 91 N LEU A 6 -6.728 -5.198 5.676 1.00 0.00 N ATOM 92 CA LEU A 6 -5.807 -6.321 5.712 1.00 0.00 C ATOM 93 C LEU A 6 -6.352 -7.451 4.835 1.00 0.00 C ATOM 94 O LEU A 6 -5.817 -7.720 3.761 1.00 0.00 O ATOM 95 CB LEU A 6 -5.532 -6.742 7.157 1.00 0.00 C ATOM 96 CG LEU A 6 -4.365 -6.037 7.850 1.00 0.00 C ATOM 97 CD1 LEU A 6 -4.809 -4.703 8.452 1.00 0.00 C ATOM 98 CD2 LEU A 6 -3.716 -6.949 8.894 1.00 0.00 C ATOM 0 H LEU A 6 -6.873 -4.736 6.574 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.840 -6.034 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.435 -6.569 7.743 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.343 -7.815 7.172 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.606 -5.815 7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.960 -4.223 8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.188 -4.055 7.662 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.596 -4.879 9.186 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.889 -6.424 9.372 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.455 -7.224 9.647 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.341 -7.850 8.408 1.00 0.00 H new ATOM 108 N VAL A 7 -7.409 -8.081 5.327 1.00 0.00 N ATOM 109 CA VAL A 7 -8.032 -9.175 4.601 1.00 0.00 C ATOM 110 C VAL A 7 -9.009 -8.607 3.570 1.00 0.00 C ATOM 111 O VAL A 7 -9.778 -7.697 3.875 1.00 0.00 O ATOM 112 CB VAL A 7 -8.695 -10.143 5.583 1.00 0.00 C ATOM 113 CG1 VAL A 7 -9.417 -11.269 4.840 1.00 0.00 C ATOM 114 CG2 VAL A 7 -7.672 -10.707 6.572 1.00 0.00 C ATOM 0 H VAL A 7 -7.849 -7.855 6.219 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.282 -9.748 4.056 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.439 -9.586 6.152 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.879 -11.943 5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.186 -10.845 4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.700 -11.823 4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.169 -11.392 7.259 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.894 -11.241 6.026 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.223 -9.890 7.136 1.00 0.00 H new ATOM 122 N PRO A 8 -8.945 -9.183 2.340 1.00 0.00 N ATOM 123 CA PRO A 8 -9.815 -8.743 1.262 1.00 0.00 C ATOM 124 C PRO A 8 -11.242 -9.256 1.466 1.00 0.00 C ATOM 125 O PRO A 8 -11.809 -9.894 0.580 1.00 0.00 O ATOM 126 CB PRO A 8 -9.168 -9.275 -0.007 1.00 0.00 C ATOM 127 CG PRO A 8 -8.223 -10.379 0.438 1.00 0.00 C ATOM 128 CD PRO A 8 -8.047 -10.263 1.943 1.00 0.00 C ATOM 0 HA PRO A 8 -9.915 -7.659 1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.919 -9.659 -0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.628 -8.486 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.627 -11.357 0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.262 -10.285 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.304 -11.196 2.445 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.014 -10.035 2.204 1.00 0.00 H new ATOM 136 N LEU A 9 -11.782 -8.957 2.638 1.00 0.00 N ATOM 137 CA LEU A 9 -13.132 -9.379 2.970 1.00 0.00 C ATOM 138 C LEU A 9 -14.014 -8.145 3.170 1.00 0.00 C ATOM 139 O LEU A 9 -15.194 -8.157 2.823 1.00 0.00 O ATOM 140 CB LEU A 9 -13.118 -10.326 4.171 1.00 0.00 C ATOM 141 CG LEU A 9 -12.816 -11.794 3.865 1.00 0.00 C ATOM 142 CD1 LEU A 9 -13.022 -12.666 5.105 1.00 0.00 C ATOM 143 CD2 LEU A 9 -13.641 -12.287 2.674 1.00 0.00 C ATOM 0 H LEU A 9 -11.309 -8.427 3.370 1.00 0.00 H new ATOM 0 HA LEU A 9 -13.564 -9.950 2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.378 -9.965 4.885 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -14.089 -10.271 4.663 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.766 -11.875 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.801 -13.705 4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.356 -12.331 5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.056 -12.585 5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.407 -13.333 2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.703 -12.189 2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.402 -11.690 1.794 1.00 0.00 H new ATOM 153 N PHE A 10 -13.407 -7.108 3.728 1.00 0.00 N ATOM 154 CA PHE A 10 -14.121 -5.868 3.978 1.00 0.00 C ATOM 155 C PHE A 10 -13.271 -4.657 3.589 1.00 0.00 C ATOM 156 O PHE A 10 -12.044 -4.735 3.574 1.00 0.00 O ATOM 157 CB PHE A 10 -14.410 -5.813 5.480 1.00 0.00 C ATOM 158 CG PHE A 10 -14.940 -7.126 6.060 1.00 0.00 C ATOM 159 CD1 PHE A 10 -14.070 -8.085 6.476 1.00 0.00 C ATOM 160 CD2 PHE A 10 -16.280 -7.333 6.159 1.00 0.00 C ATOM 161 CE1 PHE A 10 -14.562 -9.303 7.015 1.00 0.00 C ATOM 162 CE2 PHE A 10 -16.772 -8.551 6.698 1.00 0.00 C ATOM 163 CZ PHE A 10 -15.903 -9.511 7.114 1.00 0.00 C ATOM 0 H PHE A 10 -12.428 -7.101 4.014 1.00 0.00 H new ATOM 0 HA PHE A 10 -15.036 -5.840 3.386 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.496 -5.538 6.006 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -15.137 -5.024 5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -13.006 -7.920 6.396 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.970 -6.571 5.828 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.872 -10.065 7.346 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -17.836 -8.715 6.778 1.00 0.00 H new ATOM 0 HZ PHE A 10 -16.277 -10.438 7.523 1.00 0.00 H new ATOM 173 N SER A 11 -13.957 -3.565 3.285 1.00 0.00 N ATOM 174 CA SER A 11 -13.280 -2.339 2.897 1.00 0.00 C ATOM 175 C SER A 11 -13.577 -1.234 3.913 1.00 0.00 C ATOM 176 O SER A 11 -14.592 -1.280 4.607 1.00 0.00 O ATOM 177 CB SER A 11 -13.701 -1.898 1.494 1.00 0.00 C ATOM 178 OG SER A 11 -15.115 -1.934 1.324 1.00 0.00 O ATOM 0 H SER A 11 -14.975 -3.504 3.300 1.00 0.00 H new ATOM 0 HA SER A 11 -12.207 -2.530 2.881 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.339 -0.887 1.308 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.230 -2.546 0.754 1.00 0.00 H new ATOM 0 HG SER A 11 -15.343 -1.644 0.416 1.00 0.00 H new ATOM 184 N LYS A 12 -12.674 -0.266 3.967 1.00 0.00 N ATOM 185 CA LYS A 12 -12.826 0.849 4.886 1.00 0.00 C ATOM 186 C LYS A 12 -12.406 2.142 4.186 1.00 0.00 C ATOM 187 O LYS A 12 -11.631 2.112 3.231 1.00 0.00 O ATOM 188 CB LYS A 12 -12.067 0.579 6.187 1.00 0.00 C ATOM 189 CG LYS A 12 -13.033 0.426 7.364 1.00 0.00 C ATOM 190 CD LYS A 12 -13.050 1.689 8.227 1.00 0.00 C ATOM 191 CE LYS A 12 -13.694 1.416 9.587 1.00 0.00 C ATOM 192 NZ LYS A 12 -12.674 0.976 10.565 1.00 0.00 N ATOM 0 H LYS A 12 -11.834 -0.231 3.389 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.871 0.966 5.173 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.469 -0.327 6.082 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.374 1.397 6.384 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.037 0.223 6.991 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.739 -0.430 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.031 2.050 8.369 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.599 2.478 7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.189 2.317 9.949 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.463 0.650 9.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.128 0.795 11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.221 0.104 10.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.955 1.720 10.675 1.00 0.00 H new ATOM 205 N THR A 13 -12.934 3.248 4.688 1.00 0.00 N ATOM 206 CA THR A 13 -12.624 4.550 4.123 1.00 0.00 C ATOM 207 C THR A 13 -11.406 5.159 4.822 1.00 0.00 C ATOM 208 O THR A 13 -11.313 5.133 6.048 1.00 0.00 O ATOM 209 CB THR A 13 -13.878 5.420 4.221 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.819 4.771 3.370 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.687 6.798 3.583 1.00 0.00 C ATOM 0 H THR A 13 -13.575 3.269 5.481 1.00 0.00 H new ATOM 0 HA THR A 13 -12.349 4.468 3.071 1.00 0.00 H new ATOM 0 HB THR A 13 -14.154 5.540 5.268 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.434 4.234 3.912 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.607 7.375 3.680 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.875 7.323 4.086 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.443 6.680 2.527 1.00 0.00 H new ATOM 218 N CYS A 14 -10.503 5.691 4.012 1.00 0.00 N ATOM 219 CA CYS A 14 -9.296 6.305 4.537 1.00 0.00 C ATOM 220 C CYS A 14 -9.640 7.720 5.005 1.00 0.00 C ATOM 221 O CYS A 14 -10.359 8.446 4.321 1.00 0.00 O ATOM 222 CB CYS A 14 -8.166 6.304 3.506 1.00 0.00 C ATOM 223 SG CYS A 14 -7.964 4.733 2.589 1.00 0.00 S ATOM 0 H CYS A 14 -10.583 5.709 2.995 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.928 5.724 5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.346 7.106 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.230 6.535 4.014 1.00 0.00 H new ATOM 228 N PRO A 15 -9.098 8.079 6.200 1.00 0.00 N ATOM 229 CA PRO A 15 -9.341 9.394 6.767 1.00 0.00 C ATOM 230 C PRO A 15 -8.528 10.465 6.037 1.00 0.00 C ATOM 231 O PRO A 15 -7.752 10.153 5.135 1.00 0.00 O ATOM 232 CB PRO A 15 -8.968 9.264 8.235 1.00 0.00 C ATOM 233 CG PRO A 15 -8.096 8.024 8.335 1.00 0.00 C ATOM 234 CD PRO A 15 -8.242 7.245 7.038 1.00 0.00 C ATOM 0 HA PRO A 15 -10.378 9.713 6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.432 10.147 8.581 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.858 9.167 8.857 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.055 8.302 8.498 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.399 7.412 9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.274 7.073 6.568 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.690 6.267 7.212 1.00 0.00 H new ATOM 242 N ALA A 16 -8.734 11.706 6.453 1.00 0.00 N ATOM 243 CA ALA A 16 -8.029 12.825 5.850 1.00 0.00 C ATOM 244 C ALA A 16 -6.521 12.594 5.964 1.00 0.00 C ATOM 245 O ALA A 16 -6.044 12.072 6.971 1.00 0.00 O ATOM 246 CB ALA A 16 -8.472 14.127 6.519 1.00 0.00 C ATOM 0 H ALA A 16 -9.379 11.962 7.201 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.270 12.905 4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.944 14.966 6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.545 14.259 6.384 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.243 14.085 7.584 1.00 0.00 H new ATOM 251 N GLY A 17 -5.813 12.995 4.919 1.00 0.00 N ATOM 252 CA GLY A 17 -4.369 12.838 4.889 1.00 0.00 C ATOM 253 C GLY A 17 -3.967 11.606 4.076 1.00 0.00 C ATOM 254 O GLY A 17 -3.014 11.654 3.299 1.00 0.00 O ATOM 0 H GLY A 17 -6.212 13.428 4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.912 13.728 4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.989 12.746 5.906 1.00 0.00 H new ATOM 258 N LYS A 18 -4.714 10.531 4.281 1.00 0.00 N ATOM 259 CA LYS A 18 -4.448 9.289 3.576 1.00 0.00 C ATOM 260 C LYS A 18 -5.365 9.194 2.356 1.00 0.00 C ATOM 261 O LYS A 18 -6.495 8.718 2.459 1.00 0.00 O ATOM 262 CB LYS A 18 -4.567 8.097 4.529 1.00 0.00 C ATOM 263 CG LYS A 18 -4.108 8.474 5.939 1.00 0.00 C ATOM 264 CD LYS A 18 -3.636 7.240 6.710 1.00 0.00 C ATOM 265 CE LYS A 18 -4.412 7.082 8.019 1.00 0.00 C ATOM 266 NZ LYS A 18 -3.603 6.345 9.016 1.00 0.00 N ATOM 0 H LYS A 18 -5.504 10.495 4.926 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.423 9.272 3.207 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.601 7.753 4.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.966 7.268 4.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.299 9.202 5.879 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.927 8.952 6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.768 6.350 6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.570 7.325 6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.678 8.063 8.412 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.345 6.549 7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.145 6.247 9.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.371 5.401 8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.725 6.868 9.206 1.00 0.00 H new ATOM 279 N ASN A 19 -4.845 9.654 1.227 1.00 0.00 N ATOM 280 CA ASN A 19 -5.603 9.626 -0.012 1.00 0.00 C ATOM 281 C ASN A 19 -4.981 8.602 -0.963 1.00 0.00 C ATOM 282 O ASN A 19 -5.299 8.579 -2.151 1.00 0.00 O ATOM 283 CB ASN A 19 -5.576 10.991 -0.704 1.00 0.00 C ATOM 284 CG ASN A 19 -6.691 11.896 -0.175 1.00 0.00 C ATOM 285 OD1 ASN A 19 -7.129 11.786 0.959 1.00 0.00 O ATOM 286 ND2 ASN A 19 -7.123 12.793 -1.055 1.00 0.00 N ATOM 0 H ASN A 19 -3.908 10.048 1.145 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.633 9.363 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.609 11.466 -0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.689 10.860 -1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.865 13.444 -0.797 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.713 12.831 -1.988 1.00 0.00 H new ATOM 293 N LEU A 20 -4.104 7.780 -0.405 1.00 0.00 N ATOM 294 CA LEU A 20 -3.434 6.756 -1.188 1.00 0.00 C ATOM 295 C LEU A 20 -3.362 5.463 -0.374 1.00 0.00 C ATOM 296 O LEU A 20 -2.948 5.477 0.784 1.00 0.00 O ATOM 297 CB LEU A 20 -2.071 7.256 -1.670 1.00 0.00 C ATOM 298 CG LEU A 20 -2.094 8.455 -2.620 1.00 0.00 C ATOM 299 CD1 LEU A 20 -1.501 9.697 -1.951 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.392 8.124 -3.939 1.00 0.00 C ATOM 0 H LEU A 20 -3.842 7.803 0.581 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.003 6.534 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.474 7.521 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.560 6.433 -2.168 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.133 8.682 -2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.530 10.534 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.082 9.944 -1.063 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.468 9.498 -1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.423 8.993 -4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.354 7.855 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.898 7.287 -4.421 1.00 0.00 H new ATOM 310 N CYS A 21 -3.771 4.376 -1.012 1.00 0.00 N ATOM 311 CA CYS A 21 -3.758 3.077 -0.361 1.00 0.00 C ATOM 312 C CYS A 21 -2.355 2.483 -0.501 1.00 0.00 C ATOM 313 O CYS A 21 -1.747 2.562 -1.568 1.00 0.00 O ATOM 314 CB CYS A 21 -4.831 2.147 -0.932 1.00 0.00 C ATOM 315 SG CYS A 21 -6.324 2.995 -1.564 1.00 0.00 S ATOM 0 H CYS A 21 -4.113 4.368 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.998 3.195 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.392 1.563 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.131 1.442 -0.156 1.00 0.00 H new ATOM 320 N TYR A 22 -1.881 1.903 0.591 1.00 0.00 N ATOM 321 CA TYR A 22 -0.561 1.296 0.604 1.00 0.00 C ATOM 322 C TYR A 22 -0.648 -0.203 0.896 1.00 0.00 C ATOM 323 O TYR A 22 -1.578 -0.656 1.561 1.00 0.00 O ATOM 324 CB TYR A 22 0.207 1.980 1.737 1.00 0.00 C ATOM 325 CG TYR A 22 -0.021 1.350 3.112 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.731 0.262 3.506 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.979 1.869 3.959 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.517 -0.332 4.800 1.00 0.00 C ATOM 329 CE2 TYR A 22 -1.194 1.276 5.254 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.435 0.204 5.610 1.00 0.00 C ATOM 331 OH TYR A 22 -0.638 -0.356 6.833 1.00 0.00 O ATOM 0 H TYR A 22 -2.388 1.840 1.474 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.075 1.417 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.272 1.953 1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.083 3.030 1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.481 -0.144 2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.568 2.720 3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.099 -1.184 5.120 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.940 1.673 5.927 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.347 0.131 7.302 1.00 0.00 H new ATOM 341 N LYS A 23 0.333 -0.932 0.384 1.00 0.00 N ATOM 342 CA LYS A 23 0.378 -2.370 0.581 1.00 0.00 C ATOM 343 C LYS A 23 1.815 -2.794 0.890 1.00 0.00 C ATOM 344 O LYS A 23 2.725 -2.535 0.103 1.00 0.00 O ATOM 345 CB LYS A 23 -0.232 -3.095 -0.621 1.00 0.00 C ATOM 346 CG LYS A 23 0.830 -3.381 -1.685 1.00 0.00 C ATOM 347 CD LYS A 23 0.186 -3.607 -3.054 1.00 0.00 C ATOM 348 CE LYS A 23 1.045 -4.533 -3.918 1.00 0.00 C ATOM 349 NZ LYS A 23 0.737 -5.950 -3.623 1.00 0.00 N ATOM 0 H LYS A 23 1.103 -0.553 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.230 -2.656 1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.686 -4.031 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.028 -2.488 -1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.528 -2.546 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.407 -4.261 -1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.806 -4.040 -2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.054 -2.651 -3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.864 -4.327 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.101 -4.338 -3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.328 -6.565 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.932 -6.146 -2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.266 -6.136 -3.823 1.00 0.00 H new ATOM 362 N MET A 24 1.975 -3.437 2.037 1.00 0.00 N ATOM 363 CA MET A 24 3.287 -3.899 2.460 1.00 0.00 C ATOM 364 C MET A 24 3.408 -5.417 2.311 1.00 0.00 C ATOM 365 O MET A 24 2.657 -6.166 2.934 1.00 0.00 O ATOM 366 CB MET A 24 3.519 -3.508 3.920 1.00 0.00 C ATOM 367 CG MET A 24 3.691 -1.994 4.062 1.00 0.00 C ATOM 368 SD MET A 24 3.720 -1.542 5.789 1.00 0.00 S ATOM 369 CE MET A 24 4.911 -0.213 5.742 1.00 0.00 C ATOM 0 H MET A 24 1.218 -3.649 2.687 1.00 0.00 H new ATOM 0 HA MET A 24 4.039 -3.430 1.826 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.677 -3.840 4.527 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.406 -4.015 4.300 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.616 -1.678 3.579 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.875 -1.478 3.556 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.050 0.187 6.746 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.862 -0.590 5.367 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.549 0.577 5.084 1.00 0.00 H new ATOM 378 N PHE A 25 4.358 -5.824 1.484 1.00 0.00 N ATOM 379 CA PHE A 25 4.587 -7.239 1.246 1.00 0.00 C ATOM 380 C PHE A 25 6.084 -7.556 1.224 1.00 0.00 C ATOM 381 O PHE A 25 6.915 -6.654 1.321 1.00 0.00 O ATOM 382 CB PHE A 25 3.989 -7.565 -0.124 1.00 0.00 C ATOM 383 CG PHE A 25 4.628 -6.796 -1.281 1.00 0.00 C ATOM 384 CD1 PHE A 25 5.743 -7.283 -1.889 1.00 0.00 C ATOM 385 CD2 PHE A 25 4.080 -5.624 -1.703 1.00 0.00 C ATOM 386 CE1 PHE A 25 6.336 -6.569 -2.963 1.00 0.00 C ATOM 387 CE2 PHE A 25 4.673 -4.910 -2.778 1.00 0.00 C ATOM 388 CZ PHE A 25 5.788 -5.398 -3.385 1.00 0.00 C ATOM 0 H PHE A 25 4.979 -5.199 0.970 1.00 0.00 H new ATOM 0 HA PHE A 25 4.129 -7.829 2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 25 4.094 -8.634 -0.310 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.921 -7.349 -0.104 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.177 -8.213 -1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.195 -5.237 -1.221 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.222 -6.955 -3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.239 -3.980 -3.113 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.239 -4.855 -4.203 1.00 0.00 H new ATOM 398 N MET A 26 6.382 -8.841 1.095 1.00 0.00 N ATOM 399 CA MET A 26 7.764 -9.288 1.059 1.00 0.00 C ATOM 400 C MET A 26 8.155 -9.747 -0.348 1.00 0.00 C ATOM 401 O MET A 26 7.310 -10.216 -1.109 1.00 0.00 O ATOM 402 CB MET A 26 7.953 -10.443 2.044 1.00 0.00 C ATOM 403 CG MET A 26 7.916 -9.943 3.489 1.00 0.00 C ATOM 404 SD MET A 26 7.337 -11.240 4.570 1.00 0.00 S ATOM 405 CE MET A 26 6.487 -10.263 5.798 1.00 0.00 C ATOM 0 H MET A 26 5.690 -9.586 1.014 1.00 0.00 H new ATOM 0 HA MET A 26 8.404 -8.452 1.339 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.170 -11.186 1.893 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.905 -10.938 1.851 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.911 -9.620 3.796 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.261 -9.075 3.565 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.452 -10.812 6.739 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.018 -9.323 5.946 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.471 -10.057 5.460 1.00 0.00 H new ATOM 414 N VAL A 27 9.437 -9.597 -0.650 1.00 0.00 N ATOM 415 CA VAL A 27 9.950 -9.990 -1.951 1.00 0.00 C ATOM 416 C VAL A 27 9.684 -11.481 -2.170 1.00 0.00 C ATOM 417 O VAL A 27 9.781 -11.974 -3.293 1.00 0.00 O ATOM 418 CB VAL A 27 11.431 -9.624 -2.061 1.00 0.00 C ATOM 419 CG1 VAL A 27 12.290 -10.547 -1.195 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.896 -9.652 -3.519 1.00 0.00 C ATOM 0 H VAL A 27 10.135 -9.209 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 27 9.435 -9.448 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 27 11.553 -8.607 -1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 27 13.338 -10.265 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.984 -10.456 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.160 -11.578 -1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.952 -9.388 -3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.752 -10.652 -3.928 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.315 -8.936 -4.100 1.00 0.00 H new ATOM 428 N ALA A 28 9.355 -12.157 -1.079 1.00 0.00 N ATOM 429 CA ALA A 28 9.075 -13.582 -1.138 1.00 0.00 C ATOM 430 C ALA A 28 8.340 -13.899 -2.442 1.00 0.00 C ATOM 431 O ALA A 28 8.652 -14.883 -3.110 1.00 0.00 O ATOM 432 CB ALA A 28 8.274 -13.996 0.098 1.00 0.00 C ATOM 0 H ALA A 28 9.276 -11.745 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 28 10.002 -14.156 -1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.064 -15.065 0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.851 -13.776 0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.335 -13.442 0.126 1.00 0.00 H new ATOM 437 N ALA A 29 7.378 -13.047 -2.764 1.00 0.00 N ATOM 438 CA ALA A 29 6.596 -13.225 -3.976 1.00 0.00 C ATOM 439 C ALA A 29 6.048 -11.870 -4.428 1.00 0.00 C ATOM 440 O ALA A 29 5.851 -10.972 -3.610 1.00 0.00 O ATOM 441 CB ALA A 29 5.486 -14.247 -3.723 1.00 0.00 C ATOM 0 H ALA A 29 7.122 -12.232 -2.207 1.00 0.00 H new ATOM 0 HA ALA A 29 7.220 -13.614 -4.781 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.900 -14.380 -4.632 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.928 -15.200 -3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.838 -13.890 -2.923 1.00 0.00 H new ATOM 446 N PRO A 30 5.812 -11.761 -5.762 1.00 0.00 N ATOM 447 CA PRO A 30 5.291 -10.531 -6.333 1.00 0.00 C ATOM 448 C PRO A 30 3.802 -10.369 -6.020 1.00 0.00 C ATOM 449 O PRO A 30 3.221 -9.314 -6.274 1.00 0.00 O ATOM 450 CB PRO A 30 5.577 -10.635 -7.822 1.00 0.00 C ATOM 451 CG PRO A 30 5.825 -12.109 -8.096 1.00 0.00 C ATOM 452 CD PRO A 30 6.033 -12.804 -6.760 1.00 0.00 C ATOM 0 HA PRO A 30 5.760 -9.641 -5.913 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.736 -10.265 -8.408 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.445 -10.035 -8.096 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.979 -12.546 -8.626 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.700 -12.237 -8.733 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.334 -13.631 -6.630 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.037 -13.220 -6.682 1.00 0.00 H new ATOM 460 N HIS A 31 3.225 -11.430 -5.475 1.00 0.00 N ATOM 461 CA HIS A 31 1.815 -11.419 -5.125 1.00 0.00 C ATOM 462 C HIS A 31 1.605 -12.182 -3.816 1.00 0.00 C ATOM 463 O HIS A 31 1.002 -13.254 -3.807 1.00 0.00 O ATOM 464 CB HIS A 31 0.967 -11.969 -6.274 1.00 0.00 C ATOM 465 CG HIS A 31 -0.473 -11.514 -6.246 1.00 0.00 C ATOM 466 ND1 HIS A 31 -1.232 -11.499 -5.088 1.00 0.00 N ATOM 467 CD2 HIS A 31 -1.284 -11.059 -7.244 1.00 0.00 C ATOM 468 CE1 HIS A 31 -2.443 -11.053 -5.388 1.00 0.00 C ATOM 469 NE2 HIS A 31 -2.474 -10.782 -6.724 1.00 0.00 N ATOM 0 H HIS A 31 3.709 -12.304 -5.267 1.00 0.00 H new ATOM 0 HA HIS A 31 1.484 -10.393 -4.964 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.415 -11.666 -7.220 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.994 -13.058 -6.243 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.005 -10.944 -8.281 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.262 -10.926 -4.696 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.279 -10.425 -7.239 1.00 0.00 H new ATOM 477 N VAL A 32 2.115 -11.599 -2.741 1.00 0.00 N ATOM 478 CA VAL A 32 1.990 -12.210 -1.428 1.00 0.00 C ATOM 479 C VAL A 32 2.136 -11.132 -0.353 1.00 0.00 C ATOM 480 O VAL A 32 3.195 -11.000 0.260 1.00 0.00 O ATOM 481 CB VAL A 32 3.007 -13.344 -1.280 1.00 0.00 C ATOM 482 CG1 VAL A 32 3.287 -13.641 0.194 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.537 -14.601 -2.014 1.00 0.00 C ATOM 0 H VAL A 32 2.615 -10.710 -2.752 1.00 0.00 H new ATOM 0 HA VAL A 32 1.004 -12.658 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 32 3.941 -13.018 -1.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.013 -14.451 0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.687 -12.749 0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.361 -13.936 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.278 -15.391 -1.893 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.584 -14.930 -1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.414 -14.379 -3.074 1.00 0.00 H new ATOM 491 N PRO A 33 1.029 -10.368 -0.150 1.00 0.00 N ATOM 492 CA PRO A 33 1.024 -9.306 0.841 1.00 0.00 C ATOM 493 C PRO A 33 0.931 -9.878 2.257 1.00 0.00 C ATOM 494 O PRO A 33 0.452 -10.994 2.449 1.00 0.00 O ATOM 495 CB PRO A 33 -0.164 -8.432 0.474 1.00 0.00 C ATOM 496 CG PRO A 33 -1.050 -9.286 -0.418 1.00 0.00 C ATOM 497 CD PRO A 33 -0.242 -10.496 -0.857 1.00 0.00 C ATOM 0 HA PRO A 33 1.946 -8.724 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.702 -8.110 1.366 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.160 -7.530 -0.046 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.945 -9.599 0.120 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.383 -8.715 -1.284 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.748 -11.426 -0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.096 -10.504 -1.937 1.00 0.00 H new ATOM 505 N VAL A 34 1.396 -9.086 3.212 1.00 0.00 N ATOM 506 CA VAL A 34 1.371 -9.499 4.605 1.00 0.00 C ATOM 507 C VAL A 34 0.389 -8.616 5.377 1.00 0.00 C ATOM 508 O VAL A 34 -0.366 -9.106 6.216 1.00 0.00 O ATOM 509 CB VAL A 34 2.786 -9.469 5.185 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.398 -8.072 5.064 1.00 0.00 C ATOM 511 CG2 VAL A 34 2.793 -9.946 6.639 1.00 0.00 C ATOM 0 H VAL A 34 1.792 -8.160 3.049 1.00 0.00 H new ATOM 0 HA VAL A 34 1.020 -10.527 4.692 1.00 0.00 H new ATOM 0 HB VAL A 34 3.401 -10.156 4.604 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.404 -8.078 5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.445 -7.785 4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.782 -7.356 5.609 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.811 -9.915 7.027 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.156 -9.296 7.238 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.417 -10.968 6.689 1.00 0.00 H new ATOM 519 N LYS A 35 0.430 -7.329 5.067 1.00 0.00 N ATOM 520 CA LYS A 35 -0.447 -6.372 5.721 1.00 0.00 C ATOM 521 C LYS A 35 -0.676 -5.178 4.792 1.00 0.00 C ATOM 522 O LYS A 35 0.163 -4.878 3.944 1.00 0.00 O ATOM 523 CB LYS A 35 0.110 -5.986 7.093 1.00 0.00 C ATOM 524 CG LYS A 35 -0.750 -4.904 7.749 1.00 0.00 C ATOM 525 CD LYS A 35 -0.092 -4.382 9.028 1.00 0.00 C ATOM 526 CE LYS A 35 -0.789 -3.113 9.524 1.00 0.00 C ATOM 527 NZ LYS A 35 -0.735 -3.036 11.001 1.00 0.00 N ATOM 0 H LYS A 35 1.057 -6.926 4.371 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.423 -6.819 5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.146 -6.866 7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.134 -5.627 6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.900 -4.081 7.051 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.735 -5.308 7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.132 -5.149 9.801 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.961 -4.173 8.840 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.310 -2.235 9.090 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.827 -3.107 9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.212 -2.169 11.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.212 -3.865 11.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.257 -3.020 11.312 1.00 0.00 H new ATOM 540 N ARG A 36 -1.814 -4.502 4.958 1.00 0.00 N ATOM 541 CA ARG A 36 -2.148 -3.353 4.140 1.00 0.00 C ATOM 542 C ARG A 36 -2.879 -2.317 4.981 1.00 0.00 C ATOM 543 O ARG A 36 -3.268 -2.596 6.113 1.00 0.00 O ATOM 544 CB ARG A 36 -3.011 -3.801 2.964 1.00 0.00 C ATOM 545 CG ARG A 36 -2.177 -4.662 2.019 1.00 0.00 C ATOM 546 CD ARG A 36 -2.675 -6.103 2.071 1.00 0.00 C ATOM 547 NE ARG A 36 -4.060 -6.198 1.611 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.626 -7.356 1.243 1.00 0.00 C ATOM 549 NH1 ARG A 36 -3.917 -8.492 1.291 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.900 -7.377 0.829 1.00 0.00 N ATOM 0 H ARG A 36 -2.518 -4.738 5.657 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.236 -2.900 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.871 -4.366 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.400 -2.932 2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.248 -4.278 1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.126 -4.619 2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.038 -6.734 1.451 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.601 -6.480 3.091 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.619 -5.346 1.568 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.947 -8.475 1.607 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.347 -9.374 1.011 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.439 -6.512 0.794 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.331 -8.258 0.549 1.00 0.00 H new ATOM 564 N GLY A 37 -3.047 -1.138 4.398 1.00 0.00 N ATOM 565 CA GLY A 37 -3.729 -0.055 5.085 1.00 0.00 C ATOM 566 C GLY A 37 -3.714 1.223 4.243 1.00 0.00 C ATOM 567 O GLY A 37 -3.313 1.200 3.080 1.00 0.00 O ATOM 0 H GLY A 37 -2.723 -0.910 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.759 -0.344 5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.248 0.132 6.045 1.00 0.00 H new ATOM 571 N CYS A 38 -4.157 2.307 4.863 1.00 0.00 N ATOM 572 CA CYS A 38 -4.201 3.591 4.185 1.00 0.00 C ATOM 573 C CYS A 38 -3.002 4.421 4.651 1.00 0.00 C ATOM 574 O CYS A 38 -2.534 4.264 5.777 1.00 0.00 O ATOM 575 CB CYS A 38 -5.526 4.316 4.431 1.00 0.00 C ATOM 576 SG CYS A 38 -7.000 3.469 3.754 1.00 0.00 S ATOM 0 H CYS A 38 -4.489 2.322 5.827 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.140 3.438 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.660 4.445 5.505 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.465 5.313 3.995 1.00 0.00 H new ATOM 581 N ILE A 39 -2.540 5.285 3.760 1.00 0.00 N ATOM 582 CA ILE A 39 -1.404 6.140 4.065 1.00 0.00 C ATOM 583 C ILE A 39 -1.452 7.382 3.173 1.00 0.00 C ATOM 584 O ILE A 39 -2.306 7.487 2.294 1.00 0.00 O ATOM 585 CB ILE A 39 -0.097 5.353 3.954 1.00 0.00 C ATOM 586 CG1 ILE A 39 0.856 5.710 5.097 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.551 5.556 2.583 1.00 0.00 C ATOM 588 CD1 ILE A 39 0.473 4.972 6.381 1.00 0.00 C ATOM 0 H ILE A 39 -2.931 5.412 2.827 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.454 6.487 5.097 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.328 4.292 4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.878 5.453 4.817 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.834 6.786 5.271 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.478 4.986 2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.130 5.213 1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.767 6.614 2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.166 5.244 7.177 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.540 5.249 6.672 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.520 3.896 6.210 1.00 0.00 H new ATOM 598 N ASP A 40 -0.532 8.320 3.405 1.00 0.00 N ATOM 599 CA ASP A 40 -0.474 9.543 2.629 1.00 0.00 C ATOM 600 C ASP A 40 0.717 9.495 1.682 1.00 0.00 C ATOM 601 O ASP A 40 0.579 9.782 0.495 1.00 0.00 O ATOM 602 CB ASP A 40 -0.367 10.738 3.572 1.00 0.00 C ATOM 603 CG ASP A 40 0.901 10.658 4.410 1.00 0.00 C ATOM 604 OD1 ASP A 40 1.207 9.537 4.871 1.00 0.00 O ATOM 605 OD2 ASP A 40 1.541 11.719 4.574 1.00 0.00 O ATOM 0 H ASP A 40 0.183 8.248 4.129 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.382 9.646 2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.368 11.663 2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.238 10.769 4.226 1.00 0.00 H new ATOM 611 N VAL A 41 1.863 9.129 2.239 1.00 0.00 N ATOM 612 CA VAL A 41 3.081 9.040 1.452 1.00 0.00 C ATOM 613 C VAL A 41 3.657 7.628 1.570 1.00 0.00 C ATOM 614 O VAL A 41 3.540 6.991 2.615 1.00 0.00 O ATOM 615 CB VAL A 41 4.067 10.126 1.890 1.00 0.00 C ATOM 616 CG1 VAL A 41 5.425 9.940 1.210 1.00 0.00 C ATOM 617 CG2 VAL A 41 3.503 11.521 1.616 1.00 0.00 C ATOM 0 H VAL A 41 1.973 8.891 3.225 1.00 0.00 H new ATOM 0 HA VAL A 41 2.869 9.218 0.398 1.00 0.00 H new ATOM 0 HB VAL A 41 4.215 10.030 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.107 10.724 1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.836 8.967 1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.301 9.996 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.223 12.274 1.936 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.312 11.633 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.572 11.652 2.167 1.00 0.00 H new ATOM 625 N CYS A 42 4.266 7.179 0.482 1.00 0.00 N ATOM 626 CA CYS A 42 4.860 5.854 0.450 1.00 0.00 C ATOM 627 C CYS A 42 6.330 5.976 0.857 1.00 0.00 C ATOM 628 O CYS A 42 7.033 6.873 0.395 1.00 0.00 O ATOM 629 CB CYS A 42 4.701 5.196 -0.923 1.00 0.00 C ATOM 630 SG CYS A 42 4.027 3.495 -0.884 1.00 0.00 S ATOM 0 H CYS A 42 4.361 7.710 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 42 4.342 5.203 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.047 5.817 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.673 5.176 -1.416 1.00 0.00 H new ATOM 635 N PRO A 43 6.762 5.036 1.740 1.00 0.00 N ATOM 636 CA PRO A 43 8.135 5.030 2.215 1.00 0.00 C ATOM 637 C PRO A 43 9.085 4.504 1.137 1.00 0.00 C ATOM 638 O PRO A 43 8.647 4.100 0.061 1.00 0.00 O ATOM 639 CB PRO A 43 8.116 4.165 3.464 1.00 0.00 C ATOM 640 CG PRO A 43 6.839 3.344 3.382 1.00 0.00 C ATOM 641 CD PRO A 43 5.957 3.959 2.308 1.00 0.00 C ATOM 0 HA PRO A 43 8.505 6.029 2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.993 3.520 3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.129 4.779 4.365 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.068 2.306 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.325 3.341 4.343 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.686 3.225 1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.027 4.340 2.730 1.00 0.00 H new ATOM 649 N LYS A 44 10.369 4.525 1.464 1.00 0.00 N ATOM 650 CA LYS A 44 11.385 4.055 0.537 1.00 0.00 C ATOM 651 C LYS A 44 11.317 2.529 0.444 1.00 0.00 C ATOM 652 O LYS A 44 11.197 1.847 1.460 1.00 0.00 O ATOM 653 CB LYS A 44 12.763 4.586 0.938 1.00 0.00 C ATOM 654 CG LYS A 44 13.861 3.975 0.065 1.00 0.00 C ATOM 655 CD LYS A 44 14.125 4.840 -1.169 1.00 0.00 C ATOM 656 CE LYS A 44 15.368 4.359 -1.920 1.00 0.00 C ATOM 657 NZ LYS A 44 14.997 3.833 -3.252 1.00 0.00 N ATOM 0 H LYS A 44 10.729 4.860 2.358 1.00 0.00 H new ATOM 0 HA LYS A 44 11.198 4.445 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.780 5.672 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.955 4.354 1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.778 3.874 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.568 2.972 -0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.260 4.808 -1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.257 5.879 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.074 5.182 -2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.871 3.583 -1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.852 3.511 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.340 3.034 -3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.537 4.584 -3.806 1.00 0.00 H new ATOM 670 N SER A 45 11.398 2.039 -0.784 1.00 0.00 N ATOM 671 CA SER A 45 11.347 0.607 -1.023 1.00 0.00 C ATOM 672 C SER A 45 12.727 -0.011 -0.793 1.00 0.00 C ATOM 673 O SER A 45 13.741 0.557 -1.197 1.00 0.00 O ATOM 674 CB SER A 45 10.859 0.302 -2.441 1.00 0.00 C ATOM 675 OG SER A 45 9.437 0.225 -2.511 1.00 0.00 O ATOM 0 H SER A 45 11.499 2.608 -1.624 1.00 0.00 H new ATOM 0 HA SER A 45 10.638 0.168 -0.321 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.214 1.076 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.290 -0.641 -2.778 1.00 0.00 H new ATOM 0 HG SER A 45 9.126 0.654 -3.336 1.00 0.00 H new ATOM 681 N SER A 46 12.722 -1.167 -0.145 1.00 0.00 N ATOM 682 CA SER A 46 13.962 -1.868 0.144 1.00 0.00 C ATOM 683 C SER A 46 14.005 -3.191 -0.624 1.00 0.00 C ATOM 684 O SER A 46 13.064 -3.529 -1.339 1.00 0.00 O ATOM 685 CB SER A 46 14.115 -2.120 1.645 1.00 0.00 C ATOM 686 OG SER A 46 13.309 -3.208 2.089 1.00 0.00 O ATOM 0 H SER A 46 11.879 -1.636 0.188 1.00 0.00 H new ATOM 0 HA SER A 46 14.793 -1.241 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.161 -2.327 1.873 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.841 -1.219 2.194 1.00 0.00 H new ATOM 0 HG SER A 46 12.512 -3.277 1.523 1.00 0.00 H new ATOM 692 N LEU A 47 15.108 -3.904 -0.449 1.00 0.00 N ATOM 693 CA LEU A 47 15.287 -5.182 -1.116 1.00 0.00 C ATOM 694 C LEU A 47 14.513 -6.261 -0.357 1.00 0.00 C ATOM 695 O LEU A 47 13.754 -7.023 -0.955 1.00 0.00 O ATOM 696 CB LEU A 47 16.775 -5.496 -1.284 1.00 0.00 C ATOM 697 CG LEU A 47 17.513 -4.693 -2.358 1.00 0.00 C ATOM 698 CD1 LEU A 47 19.028 -4.794 -2.173 1.00 0.00 C ATOM 699 CD2 LEU A 47 17.076 -5.122 -3.760 1.00 0.00 C ATOM 0 H LEU A 47 15.887 -3.621 0.145 1.00 0.00 H new ATOM 0 HA LEU A 47 14.877 -5.145 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.271 -5.329 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.878 -6.556 -1.516 1.00 0.00 H new ATOM 0 HG LEU A 47 17.244 -3.643 -2.245 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.529 -4.215 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.302 -4.402 -1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.335 -5.838 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.615 -4.536 -4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.296 -6.180 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.005 -4.956 -3.874 1.00 0.00 H new ATOM 709 N LEU A 48 14.732 -6.293 0.950 1.00 0.00 N ATOM 710 CA LEU A 48 14.065 -7.267 1.797 1.00 0.00 C ATOM 711 C LEU A 48 12.556 -7.201 1.551 1.00 0.00 C ATOM 712 O LEU A 48 11.935 -8.205 1.205 1.00 0.00 O ATOM 713 CB LEU A 48 14.459 -7.062 3.261 1.00 0.00 C ATOM 714 CG LEU A 48 13.814 -8.017 4.268 1.00 0.00 C ATOM 715 CD1 LEU A 48 14.471 -9.397 4.214 1.00 0.00 C ATOM 716 CD2 LEU A 48 13.841 -7.425 5.679 1.00 0.00 C ATOM 0 H LEU A 48 15.362 -5.660 1.443 1.00 0.00 H new ATOM 0 HA LEU A 48 14.386 -8.277 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.542 -7.157 3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.206 -6.041 3.545 1.00 0.00 H new ATOM 0 HG LEU A 48 12.768 -8.148 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 48 13.994 -10.056 4.939 1.00 0.00 H new ATOM 0 HD12 LEU A 48 14.357 -9.815 3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.531 -9.305 4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.377 -8.123 6.375 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.874 -7.246 5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.292 -6.483 5.689 1.00 0.00 H new ATOM 726 N VAL A 49 12.009 -6.009 1.740 1.00 0.00 N ATOM 727 CA VAL A 49 10.585 -5.799 1.543 1.00 0.00 C ATOM 728 C VAL A 49 10.374 -4.598 0.618 1.00 0.00 C ATOM 729 O VAL A 49 11.211 -3.699 0.563 1.00 0.00 O ATOM 730 CB VAL A 49 9.887 -5.642 2.895 1.00 0.00 C ATOM 731 CG1 VAL A 49 9.802 -6.983 3.627 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.591 -4.591 3.757 1.00 0.00 C ATOM 0 H VAL A 49 12.527 -5.179 2.028 1.00 0.00 H new ATOM 0 HA VAL A 49 10.135 -6.666 1.059 1.00 0.00 H new ATOM 0 HB VAL A 49 8.870 -5.296 2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.302 -6.843 4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.237 -7.692 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.807 -7.370 3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.075 -4.499 4.713 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.623 -4.895 3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.577 -3.630 3.243 1.00 0.00 H new ATOM 740 N LYS A 50 9.251 -4.623 -0.084 1.00 0.00 N ATOM 741 CA LYS A 50 8.919 -3.548 -1.003 1.00 0.00 C ATOM 742 C LYS A 50 7.508 -3.040 -0.699 1.00 0.00 C ATOM 743 O LYS A 50 6.704 -3.752 -0.099 1.00 0.00 O ATOM 744 CB LYS A 50 9.110 -4.003 -2.451 1.00 0.00 C ATOM 745 CG LYS A 50 9.654 -2.864 -3.316 1.00 0.00 C ATOM 746 CD LYS A 50 9.337 -3.099 -4.795 1.00 0.00 C ATOM 747 CE LYS A 50 8.896 -1.801 -5.474 1.00 0.00 C ATOM 748 NZ LYS A 50 9.498 -1.691 -6.822 1.00 0.00 N ATOM 0 H LYS A 50 8.559 -5.371 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 50 9.598 -2.706 -0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.797 -4.849 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.159 -4.350 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.219 -1.918 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.732 -2.782 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.217 -3.497 -5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.550 -3.848 -4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.809 -1.775 -5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.193 -0.946 -4.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.189 -0.804 -7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.535 -1.694 -6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.194 -2.497 -7.405 1.00 0.00 H new ATOM 761 N TYR A 51 7.250 -1.813 -1.128 1.00 0.00 N ATOM 762 CA TYR A 51 5.950 -1.202 -0.909 1.00 0.00 C ATOM 763 C TYR A 51 5.403 -0.598 -2.204 1.00 0.00 C ATOM 764 O TYR A 51 6.162 -0.073 -3.017 1.00 0.00 O ATOM 765 CB TYR A 51 6.177 -0.080 0.106 1.00 0.00 C ATOM 766 CG TYR A 51 7.137 -0.451 1.239 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.936 -1.608 1.963 1.00 0.00 C ATOM 768 CD2 TYR A 51 8.204 0.373 1.536 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.840 -1.957 3.028 1.00 0.00 C ATOM 770 CE2 TYR A 51 9.108 0.024 2.601 1.00 0.00 C ATOM 771 CZ TYR A 51 8.881 -1.124 3.295 1.00 0.00 C ATOM 772 OH TYR A 51 9.734 -1.453 4.301 1.00 0.00 O ATOM 0 H TYR A 51 7.919 -1.226 -1.626 1.00 0.00 H new ATOM 0 HA TYR A 51 5.232 -1.943 -0.559 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.567 0.794 -0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.217 0.207 0.536 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.101 -2.252 1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.361 1.279 0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.694 -2.860 3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.947 0.659 2.843 1.00 0.00 H new ATOM 0 HH TYR A 51 10.430 -0.767 4.377 1.00 0.00 H new ATOM 782 N VAL A 52 4.090 -0.693 -2.356 1.00 0.00 N ATOM 783 CA VAL A 52 3.433 -0.163 -3.538 1.00 0.00 C ATOM 784 C VAL A 52 2.250 0.709 -3.111 1.00 0.00 C ATOM 785 O VAL A 52 1.433 0.294 -2.291 1.00 0.00 O ATOM 786 CB VAL A 52 3.027 -1.307 -4.469 1.00 0.00 C ATOM 787 CG1 VAL A 52 2.151 -0.797 -5.615 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.258 -2.042 -5.004 1.00 0.00 C ATOM 0 H VAL A 52 3.464 -1.129 -1.680 1.00 0.00 H new ATOM 0 HA VAL A 52 4.117 0.470 -4.103 1.00 0.00 H new ATOM 0 HB VAL A 52 2.439 -2.018 -3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.877 -1.630 -6.262 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.249 -0.341 -5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.703 -0.056 -6.193 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.941 -2.850 -5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.885 -1.345 -5.560 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.826 -2.455 -4.170 1.00 0.00 H new ATOM 796 N CYS A 53 2.197 1.901 -3.687 1.00 0.00 N ATOM 797 CA CYS A 53 1.127 2.835 -3.376 1.00 0.00 C ATOM 798 C CYS A 53 0.369 3.143 -4.669 1.00 0.00 C ATOM 799 O CYS A 53 0.920 3.020 -5.761 1.00 0.00 O ATOM 800 CB CYS A 53 1.661 4.105 -2.710 1.00 0.00 C ATOM 801 SG CYS A 53 1.977 3.955 -0.914 1.00 0.00 S ATOM 0 H CYS A 53 2.877 2.242 -4.367 1.00 0.00 H new ATOM 0 HA CYS A 53 0.445 2.385 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.588 4.396 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.946 4.912 -2.873 1.00 0.00 H new ATOM 806 N CYS A 54 -0.884 3.539 -4.501 1.00 0.00 N ATOM 807 CA CYS A 54 -1.724 3.867 -5.641 1.00 0.00 C ATOM 808 C CYS A 54 -2.929 4.664 -5.136 1.00 0.00 C ATOM 809 O CYS A 54 -3.403 4.441 -4.023 1.00 0.00 O ATOM 810 CB CYS A 54 -2.151 2.613 -6.408 1.00 0.00 C ATOM 811 SG CYS A 54 -2.150 1.072 -5.422 1.00 0.00 S ATOM 0 H CYS A 54 -1.338 3.640 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.159 4.473 -6.350 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.153 2.772 -6.807 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.486 2.482 -7.261 1.00 0.00 H new ATOM 816 N ASN A 55 -3.389 5.577 -5.979 1.00 0.00 N ATOM 817 CA ASN A 55 -4.529 6.408 -5.633 1.00 0.00 C ATOM 818 C ASN A 55 -5.746 5.963 -6.447 1.00 0.00 C ATOM 819 O ASN A 55 -6.266 6.726 -7.259 1.00 0.00 O ATOM 820 CB ASN A 55 -4.256 7.879 -5.956 1.00 0.00 C ATOM 821 CG ASN A 55 -3.692 8.034 -7.370 1.00 0.00 C ATOM 822 OD1 ASN A 55 -3.722 7.124 -8.182 1.00 0.00 O ATOM 823 ND2 ASN A 55 -3.177 9.235 -7.617 1.00 0.00 N ATOM 0 H ASN A 55 -2.993 5.759 -6.901 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.712 6.301 -4.564 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.178 8.453 -5.864 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.551 8.289 -5.233 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.775 9.439 -8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.184 9.952 -6.892 1.00 0.00 H new ATOM 830 N THR A 56 -6.164 4.730 -6.200 1.00 0.00 N ATOM 831 CA THR A 56 -7.309 4.174 -6.900 1.00 0.00 C ATOM 832 C THR A 56 -8.154 3.324 -5.949 1.00 0.00 C ATOM 833 O THR A 56 -7.628 2.730 -5.009 1.00 0.00 O ATOM 834 CB THR A 56 -6.792 3.397 -8.112 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.777 2.552 -7.576 1.00 0.00 O ATOM 836 CG2 THR A 56 -6.045 4.291 -9.105 1.00 0.00 C ATOM 0 H THR A 56 -5.730 4.101 -5.525 1.00 0.00 H new ATOM 0 HA THR A 56 -7.972 4.961 -7.260 1.00 0.00 H new ATOM 0 HB THR A 56 -7.628 2.913 -8.616 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.389 2.011 -8.295 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.699 3.690 -9.946 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.715 5.071 -9.467 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.189 4.749 -8.610 1.00 0.00 H new ATOM 843 N ASP A 57 -9.464 3.270 -6.198 1.00 0.00 N ATOM 844 CA ASP A 57 -10.369 2.500 -5.370 1.00 0.00 C ATOM 845 C ASP A 57 -10.006 1.024 -5.444 1.00 0.00 C ATOM 846 O ASP A 57 -9.991 0.441 -6.526 1.00 0.00 O ATOM 847 CB ASP A 57 -11.804 2.729 -5.837 1.00 0.00 C ATOM 848 CG ASP A 57 -12.453 3.868 -5.064 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.128 3.996 -3.863 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.261 4.589 -5.687 1.00 0.00 O ATOM 0 H ASP A 57 -9.915 3.756 -6.973 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.283 2.823 -4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.811 2.957 -6.903 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.384 1.816 -5.702 1.00 0.00 H new ATOM 856 N LYS A 58 -9.722 0.457 -4.280 1.00 0.00 N ATOM 857 CA LYS A 58 -9.358 -0.948 -4.203 1.00 0.00 C ATOM 858 C LYS A 58 -8.109 -1.195 -5.052 1.00 0.00 C ATOM 859 O LYS A 58 -8.109 -2.062 -5.925 1.00 0.00 O ATOM 860 CB LYS A 58 -10.547 -1.832 -4.586 1.00 0.00 C ATOM 861 CG LYS A 58 -10.924 -2.771 -3.439 1.00 0.00 C ATOM 862 CD LYS A 58 -11.271 -4.166 -3.963 1.00 0.00 C ATOM 863 CE LYS A 58 -12.777 -4.306 -4.192 1.00 0.00 C ATOM 864 NZ LYS A 58 -13.046 -5.195 -5.345 1.00 0.00 N ATOM 0 H LYS A 58 -9.737 0.944 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.106 -1.220 -3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.401 -1.206 -4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.300 -2.416 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -10.096 -2.839 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.774 -2.362 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.739 -4.351 -4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.936 -4.920 -3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.251 -4.708 -3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -13.216 -3.325 -4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -14.073 -5.279 -5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.610 -4.795 -6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.644 -6.136 -5.159 1.00 0.00 H new ATOM 877 N CYS A 59 -7.075 -0.417 -4.767 1.00 0.00 N ATOM 878 CA CYS A 59 -5.823 -0.540 -5.494 1.00 0.00 C ATOM 879 C CYS A 59 -4.960 -1.588 -4.789 1.00 0.00 C ATOM 880 O CYS A 59 -4.412 -2.481 -5.434 1.00 0.00 O ATOM 881 CB CYS A 59 -5.104 0.805 -5.614 1.00 0.00 C ATOM 882 SG CYS A 59 -3.860 1.129 -4.312 1.00 0.00 S ATOM 0 H CYS A 59 -7.079 0.301 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.023 -0.863 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.613 0.853 -6.586 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -5.848 1.602 -5.593 1.00 0.00 H new ATOM 887 N ASN A 60 -4.865 -1.444 -3.476 1.00 0.00 N ATOM 888 CA ASN A 60 -4.077 -2.367 -2.677 1.00 0.00 C ATOM 889 C ASN A 60 -4.927 -3.593 -2.337 1.00 0.00 C ATOM 890 O ASN A 60 -6.121 -3.626 -2.628 1.00 0.00 O ATOM 891 CB ASN A 60 -3.635 -1.719 -1.363 1.00 0.00 C ATOM 892 CG ASN A 60 -4.794 -1.654 -0.366 1.00 0.00 C ATOM 893 OD1 ASN A 60 -5.959 -1.715 -0.724 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.411 -1.527 0.901 1.00 0.00 N ATOM 0 H ASN A 60 -5.321 -0.702 -2.945 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.196 -2.647 -3.255 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.811 -2.288 -0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.261 -0.714 -1.557 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.110 -1.475 1.642 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.418 -1.482 1.132 1.00 0.00 H new TER 901 ASN A 60 HETATM 902 O HOH A 61 5.040 -10.656 2.154 1.00 0.00 O HETATM 905 O HOH A 62 5.631 -16.718 -6.169 1.00 0.00 O