USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=9 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+ -131:sc= 0.164 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0698 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00264) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0947 X(o=-0.095,f=-0.35) 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 180:sc= 0.096 USER MOD Single : A 46 SER OG : rot -27:sc= 0.875 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= 0.0129 K(o=0.013,f=-6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -2.55 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.72! C(o=-1.7!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -9.366 7.034 -0.632 1.00 0.00 N ATOM 2 CA LEU A 1 -10.410 6.404 -1.422 1.00 0.00 C ATOM 3 C LEU A 1 -10.890 5.138 -0.708 1.00 0.00 C ATOM 4 O LEU A 1 -10.386 4.795 0.360 1.00 0.00 O ATOM 5 CB LEU A 1 -9.925 6.157 -2.852 1.00 0.00 C ATOM 6 CG LEU A 1 -9.913 7.376 -3.776 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.067 7.111 -5.023 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.336 7.810 -4.130 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.576 8.047 -0.524 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.323 6.587 0.306 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.451 6.919 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.271 7.066 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.915 5.750 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.557 5.391 -3.302 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.448 8.204 -3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -9.075 7.993 -5.663 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.042 6.887 -4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.480 6.263 -5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -11.299 8.678 -4.788 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -11.850 6.993 -4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.875 8.068 -3.218 1.00 0.00 H new ATOM 18 N LYS A 2 -11.858 4.479 -1.328 1.00 0.00 N ATOM 19 CA LYS A 2 -12.412 3.259 -0.765 1.00 0.00 C ATOM 20 C LYS A 2 -11.607 2.060 -1.269 1.00 0.00 C ATOM 21 O LYS A 2 -11.742 1.659 -2.425 1.00 0.00 O ATOM 22 CB LYS A 2 -13.909 3.164 -1.062 1.00 0.00 C ATOM 23 CG LYS A 2 -14.488 1.845 -0.546 1.00 0.00 C ATOM 24 CD LYS A 2 -15.848 1.555 -1.184 1.00 0.00 C ATOM 25 CE LYS A 2 -15.773 0.336 -2.105 1.00 0.00 C ATOM 26 NZ LYS A 2 -15.576 0.758 -3.509 1.00 0.00 N ATOM 0 H LYS A 2 -12.273 4.767 -2.214 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.327 3.267 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.430 4.001 -0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.076 3.243 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.798 1.030 -0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.593 1.889 0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.590 1.381 -0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.180 2.424 -1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.952 -0.311 -1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.689 -0.248 -2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.527 -0.082 -4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.372 1.357 -3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.690 1.296 -3.589 1.00 0.00 H new ATOM 39 N CYS A 3 -10.788 1.520 -0.378 1.00 0.00 N ATOM 40 CA CYS A 3 -9.962 0.374 -0.719 1.00 0.00 C ATOM 41 C CYS A 3 -10.272 -0.752 0.269 1.00 0.00 C ATOM 42 O CYS A 3 -11.184 -0.633 1.086 1.00 0.00 O ATOM 43 CB CYS A 3 -8.475 0.732 -0.728 1.00 0.00 C ATOM 44 SG CYS A 3 -7.967 1.868 -2.070 1.00 0.00 S ATOM 0 H CYS A 3 -10.679 1.855 0.579 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.195 0.042 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.219 1.186 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.895 -0.187 -0.810 1.00 0.00 H new ATOM 49 N LYS A 4 -9.496 -1.820 0.163 1.00 0.00 N ATOM 50 CA LYS A 4 -9.676 -2.967 1.037 1.00 0.00 C ATOM 51 C LYS A 4 -8.668 -2.891 2.185 1.00 0.00 C ATOM 52 O LYS A 4 -7.603 -2.293 2.042 1.00 0.00 O ATOM 53 CB LYS A 4 -9.599 -4.268 0.236 1.00 0.00 C ATOM 54 CG LYS A 4 -10.820 -4.427 -0.672 1.00 0.00 C ATOM 55 CD LYS A 4 -10.660 -5.633 -1.600 1.00 0.00 C ATOM 56 CE LYS A 4 -10.825 -5.222 -3.065 1.00 0.00 C ATOM 57 NZ LYS A 4 -9.503 -5.045 -3.706 1.00 0.00 N ATOM 0 H LYS A 4 -8.740 -1.916 -0.515 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.670 -2.953 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.690 -4.275 -0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.536 -5.116 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.717 -4.548 -0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.957 -3.523 -1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.678 -6.082 -1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.399 -6.393 -1.346 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.396 -5.981 -3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.393 -4.294 -3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.633 -4.766 -4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.971 -4.305 -3.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.974 -5.940 -3.664 1.00 0.00 H new ATOM 70 N LYS A 5 -9.040 -3.505 3.299 1.00 0.00 N ATOM 71 CA LYS A 5 -8.182 -3.514 4.471 1.00 0.00 C ATOM 72 C LYS A 5 -7.199 -4.682 4.369 1.00 0.00 C ATOM 73 O LYS A 5 -7.098 -5.323 3.325 1.00 0.00 O ATOM 74 CB LYS A 5 -9.022 -3.526 5.750 1.00 0.00 C ATOM 75 CG LYS A 5 -9.693 -2.170 5.978 1.00 0.00 C ATOM 76 CD LYS A 5 -10.130 -2.013 7.436 1.00 0.00 C ATOM 77 CE LYS A 5 -11.497 -2.660 7.670 1.00 0.00 C ATOM 78 NZ LYS A 5 -11.384 -3.771 8.641 1.00 0.00 N ATOM 0 H LYS A 5 -9.924 -4.000 3.414 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.589 -2.601 4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.782 -4.305 5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.389 -3.770 6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.002 -1.369 5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.559 -2.074 5.323 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.390 -2.470 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.175 -0.955 7.694 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.200 -1.915 8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -11.896 -3.033 6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.320 -4.199 8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.729 -4.489 8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.024 -3.406 9.546 1.00 0.00 H new ATOM 91 N LEU A 6 -6.501 -4.924 5.469 1.00 0.00 N ATOM 92 CA LEU A 6 -5.530 -6.004 5.517 1.00 0.00 C ATOM 93 C LEU A 6 -6.112 -7.238 4.825 1.00 0.00 C ATOM 94 O LEU A 6 -5.703 -7.583 3.717 1.00 0.00 O ATOM 95 CB LEU A 6 -5.085 -6.261 6.958 1.00 0.00 C ATOM 96 CG LEU A 6 -4.687 -5.024 7.767 1.00 0.00 C ATOM 97 CD1 LEU A 6 -5.845 -4.550 8.648 1.00 0.00 C ATOM 98 CD2 LEU A 6 -3.419 -5.286 8.581 1.00 0.00 C ATOM 0 H LEU A 6 -6.589 -4.391 6.334 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.627 -5.728 4.973 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.894 -6.769 7.482 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.238 -6.947 6.939 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.461 -4.218 7.069 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.536 -3.670 9.212 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.700 -4.297 8.021 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.125 -5.345 9.340 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.158 -4.391 9.146 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.593 -6.113 9.270 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.601 -5.541 7.908 1.00 0.00 H new ATOM 108 N VAL A 7 -7.057 -7.869 5.506 1.00 0.00 N ATOM 109 CA VAL A 7 -7.700 -9.057 4.970 1.00 0.00 C ATOM 110 C VAL A 7 -8.843 -8.639 4.043 1.00 0.00 C ATOM 111 O VAL A 7 -9.563 -7.684 4.330 1.00 0.00 O ATOM 112 CB VAL A 7 -8.158 -9.965 6.113 1.00 0.00 C ATOM 113 CG1 VAL A 7 -8.963 -11.152 5.581 1.00 0.00 C ATOM 114 CG2 VAL A 7 -6.967 -10.439 6.948 1.00 0.00 C ATOM 0 H VAL A 7 -7.393 -7.580 6.425 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.995 -9.637 4.375 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.811 -9.382 6.763 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.276 -11.782 6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.843 -10.787 5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.344 -11.735 4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.321 -11.083 7.753 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.277 -10.996 6.314 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.453 -9.576 7.372 1.00 0.00 H new ATOM 122 N PRO A 8 -8.978 -9.395 2.920 1.00 0.00 N ATOM 123 CA PRO A 8 -10.021 -9.113 1.949 1.00 0.00 C ATOM 124 C PRO A 8 -11.387 -9.571 2.463 1.00 0.00 C ATOM 125 O PRO A 8 -12.087 -10.325 1.789 1.00 0.00 O ATOM 126 CB PRO A 8 -9.588 -9.838 0.685 1.00 0.00 C ATOM 127 CG PRO A 8 -8.567 -10.874 1.127 1.00 0.00 C ATOM 128 CD PRO A 8 -8.143 -10.534 2.547 1.00 0.00 C ATOM 0 HA PRO A 8 -10.142 -8.047 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.439 -10.312 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.153 -9.144 -0.034 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.997 -11.875 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.705 -10.870 0.460 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.300 -11.377 3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.084 -10.281 2.594 1.00 0.00 H new ATOM 136 N LEU A 9 -11.725 -9.097 3.653 1.00 0.00 N ATOM 137 CA LEU A 9 -12.995 -9.449 4.265 1.00 0.00 C ATOM 138 C LEU A 9 -13.845 -8.187 4.428 1.00 0.00 C ATOM 139 O LEU A 9 -15.067 -8.235 4.294 1.00 0.00 O ATOM 140 CB LEU A 9 -12.767 -10.209 5.573 1.00 0.00 C ATOM 141 CG LEU A 9 -12.494 -11.708 5.439 1.00 0.00 C ATOM 142 CD1 LEU A 9 -11.910 -12.278 6.734 1.00 0.00 C ATOM 143 CD2 LEU A 9 -13.753 -12.458 5.000 1.00 0.00 C ATOM 0 H LEU A 9 -11.142 -8.472 4.210 1.00 0.00 H new ATOM 0 HA LEU A 9 -13.553 -10.129 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.926 -9.752 6.094 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.644 -10.075 6.206 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.746 -11.850 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.725 -13.345 6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.973 -11.772 6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.616 -12.123 7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.531 -13.522 4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.540 -12.311 5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -14.086 -12.076 4.035 1.00 0.00 H new ATOM 153 N PHE A 10 -13.164 -7.086 4.714 1.00 0.00 N ATOM 154 CA PHE A 10 -13.841 -5.814 4.896 1.00 0.00 C ATOM 155 C PHE A 10 -13.104 -4.691 4.164 1.00 0.00 C ATOM 156 O PHE A 10 -11.939 -4.842 3.800 1.00 0.00 O ATOM 157 CB PHE A 10 -13.839 -5.516 6.396 1.00 0.00 C ATOM 158 CG PHE A 10 -14.201 -6.719 7.270 1.00 0.00 C ATOM 159 CD1 PHE A 10 -13.240 -7.609 7.634 1.00 0.00 C ATOM 160 CD2 PHE A 10 -15.485 -6.897 7.682 1.00 0.00 C ATOM 161 CE1 PHE A 10 -13.576 -8.725 8.445 1.00 0.00 C ATOM 162 CE2 PHE A 10 -15.821 -8.013 8.493 1.00 0.00 C ATOM 163 CZ PHE A 10 -14.860 -8.904 8.857 1.00 0.00 C ATOM 0 H PHE A 10 -12.151 -7.049 4.824 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.853 -5.871 4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -12.851 -5.155 6.683 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.544 -4.709 6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.221 -7.467 7.306 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.248 -6.190 7.392 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -12.812 -9.432 8.735 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.840 -8.154 8.821 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.116 -9.753 9.473 1.00 0.00 H new ATOM 173 N SER A 11 -13.814 -3.589 3.969 1.00 0.00 N ATOM 174 CA SER A 11 -13.241 -2.441 3.287 1.00 0.00 C ATOM 175 C SER A 11 -13.225 -1.230 4.223 1.00 0.00 C ATOM 176 O SER A 11 -13.973 -1.186 5.199 1.00 0.00 O ATOM 177 CB SER A 11 -14.019 -2.114 2.010 1.00 0.00 C ATOM 178 OG SER A 11 -15.426 -2.102 2.231 1.00 0.00 O ATOM 0 H SER A 11 -14.780 -3.467 4.271 1.00 0.00 H new ATOM 0 HA SER A 11 -12.218 -2.687 3.004 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.703 -1.142 1.632 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.779 -2.848 1.241 1.00 0.00 H new ATOM 0 HG SER A 11 -15.887 -1.888 1.393 1.00 0.00 H new ATOM 184 N LYS A 12 -12.365 -0.278 3.892 1.00 0.00 N ATOM 185 CA LYS A 12 -12.242 0.929 4.691 1.00 0.00 C ATOM 186 C LYS A 12 -11.877 2.103 3.780 1.00 0.00 C ATOM 187 O LYS A 12 -11.311 1.907 2.706 1.00 0.00 O ATOM 188 CB LYS A 12 -11.256 0.713 5.841 1.00 0.00 C ATOM 189 CG LYS A 12 -11.639 1.558 7.058 1.00 0.00 C ATOM 190 CD LYS A 12 -12.591 0.792 7.979 1.00 0.00 C ATOM 191 CE LYS A 12 -13.346 1.748 8.904 1.00 0.00 C ATOM 192 NZ LYS A 12 -14.790 1.420 8.922 1.00 0.00 N ATOM 0 H LYS A 12 -11.747 -0.318 3.082 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.195 1.173 5.161 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.239 -0.341 6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.249 0.974 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.741 1.837 7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.112 2.483 6.729 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.302 0.222 7.381 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.027 0.074 8.574 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.940 1.683 9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.205 2.775 8.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.288 2.078 9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.177 1.504 7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.921 0.446 9.264 1.00 0.00 H new ATOM 205 N THR A 13 -12.214 3.297 4.243 1.00 0.00 N ATOM 206 CA THR A 13 -11.929 4.503 3.484 1.00 0.00 C ATOM 207 C THR A 13 -10.841 5.325 4.177 1.00 0.00 C ATOM 208 O THR A 13 -10.989 5.702 5.339 1.00 0.00 O ATOM 209 CB THR A 13 -13.242 5.266 3.297 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.041 4.394 2.503 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.075 6.514 2.428 1.00 0.00 C ATOM 0 H THR A 13 -12.682 3.456 5.135 1.00 0.00 H new ATOM 0 HA THR A 13 -11.532 4.265 2.497 1.00 0.00 H new ATOM 0 HB THR A 13 -13.637 5.553 4.272 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.912 4.810 2.335 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.036 7.018 2.327 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.358 7.189 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.712 6.225 1.442 1.00 0.00 H new ATOM 218 N CYS A 14 -9.773 5.579 3.436 1.00 0.00 N ATOM 219 CA CYS A 14 -8.660 6.350 3.965 1.00 0.00 C ATOM 220 C CYS A 14 -9.173 7.744 4.331 1.00 0.00 C ATOM 221 O CYS A 14 -9.630 8.488 3.466 1.00 0.00 O ATOM 222 CB CYS A 14 -7.494 6.412 2.977 1.00 0.00 C ATOM 223 SG CYS A 14 -7.135 4.839 2.113 1.00 0.00 S ATOM 0 H CYS A 14 -9.654 5.265 2.473 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.268 5.862 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.708 7.179 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.599 6.729 3.512 1.00 0.00 H new ATOM 228 N PRO A 15 -9.077 8.063 5.650 1.00 0.00 N ATOM 229 CA PRO A 15 -9.526 9.355 6.141 1.00 0.00 C ATOM 230 C PRO A 15 -8.535 10.459 5.766 1.00 0.00 C ATOM 231 O PRO A 15 -7.496 10.188 5.167 1.00 0.00 O ATOM 232 CB PRO A 15 -9.674 9.175 7.643 1.00 0.00 C ATOM 233 CG PRO A 15 -8.863 7.939 7.997 1.00 0.00 C ATOM 234 CD PRO A 15 -8.542 7.207 6.704 1.00 0.00 C ATOM 0 HA PRO A 15 -10.470 9.669 5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.306 10.050 8.179 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.721 9.048 7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.946 8.220 8.515 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.425 7.294 8.672 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.468 7.061 6.588 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.002 6.219 6.684 1.00 0.00 H new ATOM 242 N ALA A 16 -8.892 11.680 6.135 1.00 0.00 N ATOM 243 CA ALA A 16 -8.047 12.826 5.845 1.00 0.00 C ATOM 244 C ALA A 16 -6.590 12.471 6.153 1.00 0.00 C ATOM 245 O ALA A 16 -6.321 11.578 6.954 1.00 0.00 O ATOM 246 CB ALA A 16 -8.534 14.036 6.646 1.00 0.00 C ATOM 0 H ALA A 16 -9.755 11.901 6.632 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.106 13.089 4.789 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.900 14.896 6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.563 14.265 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.486 13.810 7.711 1.00 0.00 H new ATOM 251 N GLY A 17 -5.689 13.190 5.499 1.00 0.00 N ATOM 252 CA GLY A 17 -4.267 12.962 5.692 1.00 0.00 C ATOM 253 C GLY A 17 -3.757 11.861 4.760 1.00 0.00 C ATOM 254 O GLY A 17 -2.755 12.043 4.070 1.00 0.00 O ATOM 0 H GLY A 17 -5.916 13.930 4.835 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.718 13.885 5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.077 12.683 6.728 1.00 0.00 H new ATOM 258 N LYS A 18 -4.469 10.744 4.770 1.00 0.00 N ATOM 259 CA LYS A 18 -4.100 9.614 3.934 1.00 0.00 C ATOM 260 C LYS A 18 -5.211 9.356 2.914 1.00 0.00 C ATOM 261 O LYS A 18 -6.292 8.892 3.273 1.00 0.00 O ATOM 262 CB LYS A 18 -3.763 8.397 4.797 1.00 0.00 C ATOM 263 CG LYS A 18 -4.642 8.351 6.048 1.00 0.00 C ATOM 264 CD LYS A 18 -4.229 7.199 6.967 1.00 0.00 C ATOM 265 CE LYS A 18 -5.104 7.157 8.221 1.00 0.00 C ATOM 266 NZ LYS A 18 -5.231 5.769 8.718 1.00 0.00 N ATOM 0 H LYS A 18 -5.299 10.597 5.344 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.194 9.837 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.903 7.485 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.713 8.432 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.564 9.296 6.586 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.686 8.234 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.311 6.254 6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.183 7.314 7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.670 7.789 8.996 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.091 7.561 7.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.828 5.758 9.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.666 5.175 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.289 5.396 8.951 1.00 0.00 H new ATOM 279 N ASN A 19 -4.906 9.668 1.663 1.00 0.00 N ATOM 280 CA ASN A 19 -5.865 9.475 0.589 1.00 0.00 C ATOM 281 C ASN A 19 -5.293 8.487 -0.429 1.00 0.00 C ATOM 282 O ASN A 19 -5.801 8.374 -1.544 1.00 0.00 O ATOM 283 CB ASN A 19 -6.149 10.791 -0.138 1.00 0.00 C ATOM 284 CG ASN A 19 -7.321 11.533 0.509 1.00 0.00 C ATOM 285 OD1 ASN A 19 -7.151 12.412 1.338 1.00 0.00 O ATOM 286 ND2 ASN A 19 -8.516 11.131 0.085 1.00 0.00 N ATOM 0 H ASN A 19 -4.008 10.053 1.369 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.789 9.097 1.026 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.260 11.421 -0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.374 10.591 -1.185 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.361 11.564 0.456 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.587 10.389 -0.612 1.00 0.00 H new ATOM 293 N LEU A 20 -4.242 7.797 -0.010 1.00 0.00 N ATOM 294 CA LEU A 20 -3.595 6.822 -0.871 1.00 0.00 C ATOM 295 C LEU A 20 -3.585 5.459 -0.175 1.00 0.00 C ATOM 296 O LEU A 20 -3.194 5.355 0.987 1.00 0.00 O ATOM 297 CB LEU A 20 -2.206 7.311 -1.286 1.00 0.00 C ATOM 298 CG LEU A 20 -2.164 8.623 -2.071 1.00 0.00 C ATOM 299 CD1 LEU A 20 -1.724 9.784 -1.176 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.281 8.491 -3.313 1.00 0.00 C ATOM 0 H LEU A 20 -3.823 7.894 0.915 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.155 6.702 -1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.601 7.429 -0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.734 6.535 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.174 8.847 -2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.703 10.705 -1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.427 9.893 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.729 9.582 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.269 9.438 -3.853 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.266 8.232 -3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.678 7.709 -3.960 1.00 0.00 H new ATOM 310 N CYS A 21 -4.020 4.449 -0.914 1.00 0.00 N ATOM 311 CA CYS A 21 -4.065 3.098 -0.382 1.00 0.00 C ATOM 312 C CYS A 21 -2.706 2.439 -0.626 1.00 0.00 C ATOM 313 O CYS A 21 -2.161 2.522 -1.725 1.00 0.00 O ATOM 314 CB CYS A 21 -5.210 2.288 -0.993 1.00 0.00 C ATOM 315 SG CYS A 21 -6.757 3.228 -1.264 1.00 0.00 S ATOM 0 H CYS A 21 -4.344 4.539 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.263 3.133 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.878 1.879 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.425 1.441 -0.341 1.00 0.00 H new ATOM 320 N TYR A 22 -2.198 1.800 0.418 1.00 0.00 N ATOM 321 CA TYR A 22 -0.913 1.128 0.331 1.00 0.00 C ATOM 322 C TYR A 22 -1.032 -0.338 0.751 1.00 0.00 C ATOM 323 O TYR A 22 -2.019 -0.733 1.369 1.00 0.00 O ATOM 324 CB TYR A 22 0.010 1.854 1.311 1.00 0.00 C ATOM 325 CG TYR A 22 -0.116 1.371 2.758 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.490 0.195 3.148 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.837 2.113 3.672 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.371 -0.259 4.510 1.00 0.00 C ATOM 329 CE2 TYR A 22 -0.955 1.659 5.034 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.346 0.495 5.385 1.00 0.00 C ATOM 331 OH TYR A 22 -0.458 0.067 6.671 1.00 0.00 O ATOM 0 H TYR A 22 -2.653 1.734 1.328 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.537 1.150 -0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.042 1.726 0.985 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.206 2.922 1.275 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.054 -0.385 2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.312 3.033 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.841 -1.178 4.829 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.515 2.230 5.760 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.997 0.706 7.183 1.00 0.00 H new ATOM 341 N LYS A 23 -0.012 -1.106 0.397 1.00 0.00 N ATOM 342 CA LYS A 23 0.011 -2.521 0.730 1.00 0.00 C ATOM 343 C LYS A 23 1.460 -2.971 0.926 1.00 0.00 C ATOM 344 O LYS A 23 2.315 -2.707 0.083 1.00 0.00 O ATOM 345 CB LYS A 23 -0.748 -3.331 -0.323 1.00 0.00 C ATOM 346 CG LYS A 23 -0.045 -3.260 -1.680 1.00 0.00 C ATOM 347 CD LYS A 23 -1.042 -3.457 -2.825 1.00 0.00 C ATOM 348 CE LYS A 23 -0.551 -2.772 -4.102 1.00 0.00 C ATOM 349 NZ LYS A 23 0.254 -3.709 -4.916 1.00 0.00 N ATOM 0 H LYS A 23 0.805 -0.776 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.508 -2.700 1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.824 -4.370 -0.003 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.765 -2.951 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.451 -2.295 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.730 -4.024 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.183 -4.522 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.013 -3.052 -2.541 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.403 -2.417 -4.682 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.047 -1.897 -3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.565 -3.233 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.086 -4.015 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.323 -4.539 -5.162 1.00 0.00 H new ATOM 362 N MET A 24 1.690 -3.644 2.044 1.00 0.00 N ATOM 363 CA MET A 24 3.021 -4.134 2.362 1.00 0.00 C ATOM 364 C MET A 24 3.118 -5.644 2.136 1.00 0.00 C ATOM 365 O MET A 24 2.262 -6.400 2.594 1.00 0.00 O ATOM 366 CB MET A 24 3.348 -3.814 3.822 1.00 0.00 C ATOM 367 CG MET A 24 3.322 -2.305 4.072 1.00 0.00 C ATOM 368 SD MET A 24 3.253 -1.977 5.825 1.00 0.00 S ATOM 369 CE MET A 24 4.354 -0.575 5.922 1.00 0.00 C ATOM 0 H MET A 24 0.978 -3.862 2.741 1.00 0.00 H new ATOM 0 HA MET A 24 3.736 -3.640 1.704 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.629 -4.307 4.476 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.332 -4.211 4.073 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.210 -1.842 3.642 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.459 -1.861 3.576 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.426 -0.240 6.957 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.342 -0.863 5.564 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.967 0.235 5.304 1.00 0.00 H new ATOM 378 N PHE A 25 4.167 -6.038 1.429 1.00 0.00 N ATOM 379 CA PHE A 25 4.387 -7.444 1.137 1.00 0.00 C ATOM 380 C PHE A 25 5.882 -7.757 1.041 1.00 0.00 C ATOM 381 O PHE A 25 6.673 -6.906 0.638 1.00 0.00 O ATOM 382 CB PHE A 25 3.731 -7.728 -0.216 1.00 0.00 C ATOM 383 CG PHE A 25 4.550 -7.252 -1.417 1.00 0.00 C ATOM 384 CD1 PHE A 25 5.469 -8.079 -1.984 1.00 0.00 C ATOM 385 CD2 PHE A 25 4.361 -6.002 -1.918 1.00 0.00 C ATOM 386 CE1 PHE A 25 6.230 -7.638 -3.099 1.00 0.00 C ATOM 387 CE2 PHE A 25 5.121 -5.560 -3.032 1.00 0.00 C ATOM 388 CZ PHE A 25 6.040 -6.387 -3.599 1.00 0.00 C ATOM 0 H PHE A 25 4.874 -5.408 1.050 1.00 0.00 H new ATOM 0 HA PHE A 25 3.964 -8.059 1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.561 -8.801 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.753 -7.247 -0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.620 -9.072 -1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.632 -5.345 -1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.959 -8.295 -3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.970 -4.567 -3.429 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.619 -6.051 -4.446 1.00 0.00 H new ATOM 398 N MET A 26 6.223 -8.981 1.418 1.00 0.00 N ATOM 399 CA MET A 26 7.608 -9.417 1.379 1.00 0.00 C ATOM 400 C MET A 26 8.019 -9.814 -0.040 1.00 0.00 C ATOM 401 O MET A 26 7.217 -10.369 -0.790 1.00 0.00 O ATOM 402 CB MET A 26 7.794 -10.611 2.317 1.00 0.00 C ATOM 403 CG MET A 26 7.735 -10.172 3.782 1.00 0.00 C ATOM 404 SD MET A 26 9.185 -10.746 4.650 1.00 0.00 S ATOM 405 CE MET A 26 8.729 -12.451 4.922 1.00 0.00 C ATOM 0 H MET A 26 5.564 -9.684 1.752 1.00 0.00 H new ATOM 0 HA MET A 26 8.239 -8.588 1.701 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.019 -11.353 2.125 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.752 -11.090 2.116 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.671 -9.086 3.842 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.837 -10.571 4.254 1.00 0.00 H new ATOM 0 HE1 MET A 26 9.530 -12.961 5.457 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.814 -12.493 5.513 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.564 -12.941 3.962 1.00 0.00 H new ATOM 414 N VAL A 27 9.268 -9.514 -0.366 1.00 0.00 N ATOM 415 CA VAL A 27 9.794 -9.832 -1.683 1.00 0.00 C ATOM 416 C VAL A 27 9.687 -11.340 -1.919 1.00 0.00 C ATOM 417 O VAL A 27 9.808 -11.805 -3.052 1.00 0.00 O ATOM 418 CB VAL A 27 11.225 -9.307 -1.815 1.00 0.00 C ATOM 419 CG1 VAL A 27 12.195 -10.141 -0.975 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.662 -9.268 -3.281 1.00 0.00 C ATOM 0 H VAL A 27 9.931 -9.054 0.259 1.00 0.00 H new ATOM 0 HA VAL A 27 9.208 -9.339 -2.458 1.00 0.00 H new ATOM 0 HB VAL A 27 11.244 -8.286 -1.433 1.00 0.00 H new ATOM 0 HG11 VAL A 27 13.205 -9.747 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.901 -10.094 0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.171 -11.177 -1.313 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.683 -8.891 -3.347 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.619 -10.273 -3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.996 -8.612 -3.842 1.00 0.00 H new ATOM 428 N ALA A 28 9.460 -12.063 -0.832 1.00 0.00 N ATOM 429 CA ALA A 28 9.335 -13.508 -0.907 1.00 0.00 C ATOM 430 C ALA A 28 8.628 -13.888 -2.209 1.00 0.00 C ATOM 431 O ALA A 28 9.035 -14.828 -2.889 1.00 0.00 O ATOM 432 CB ALA A 28 8.594 -14.021 0.330 1.00 0.00 C ATOM 0 H ALA A 28 9.359 -11.674 0.106 1.00 0.00 H new ATOM 0 HA ALA A 28 10.318 -13.978 -0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.500 -15.105 0.274 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.152 -13.751 1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.601 -13.572 0.372 1.00 0.00 H new ATOM 437 N ALA A 29 7.580 -13.137 -2.517 1.00 0.00 N ATOM 438 CA ALA A 29 6.813 -13.383 -3.726 1.00 0.00 C ATOM 439 C ALA A 29 6.373 -12.046 -4.327 1.00 0.00 C ATOM 440 O ALA A 29 6.161 -11.075 -3.602 1.00 0.00 O ATOM 441 CB ALA A 29 5.627 -14.294 -3.401 1.00 0.00 C ATOM 0 H ALA A 29 7.245 -12.358 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 29 7.423 -13.894 -4.470 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.051 -14.479 -4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.993 -15.241 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.991 -13.812 -2.659 1.00 0.00 H new ATOM 446 N PRO A 30 6.246 -12.038 -5.681 1.00 0.00 N ATOM 447 CA PRO A 30 5.836 -10.837 -6.387 1.00 0.00 C ATOM 448 C PRO A 30 4.338 -10.581 -6.211 1.00 0.00 C ATOM 449 O PRO A 30 3.857 -9.480 -6.473 1.00 0.00 O ATOM 450 CB PRO A 30 6.231 -11.077 -7.835 1.00 0.00 C ATOM 451 CG PRO A 30 6.422 -12.579 -7.971 1.00 0.00 C ATOM 452 CD PRO A 30 6.489 -13.169 -6.572 1.00 0.00 C ATOM 0 HA PRO A 30 6.316 -9.938 -6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.459 -10.718 -8.515 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.148 -10.543 -8.084 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.598 -13.019 -8.532 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.336 -12.799 -8.522 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.740 -13.949 -6.435 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.461 -13.623 -6.380 1.00 0.00 H new ATOM 460 N HIS A 31 3.642 -11.618 -5.767 1.00 0.00 N ATOM 461 CA HIS A 31 2.208 -11.520 -5.552 1.00 0.00 C ATOM 462 C HIS A 31 1.827 -12.275 -4.278 1.00 0.00 C ATOM 463 O HIS A 31 1.165 -13.311 -4.340 1.00 0.00 O ATOM 464 CB HIS A 31 1.440 -12.007 -6.783 1.00 0.00 C ATOM 465 CG HIS A 31 0.047 -11.435 -6.903 1.00 0.00 C ATOM 466 ND1 HIS A 31 -0.221 -10.083 -6.779 1.00 0.00 N ATOM 467 CD2 HIS A 31 -1.149 -12.045 -7.140 1.00 0.00 C ATOM 468 CE1 HIS A 31 -1.524 -9.900 -6.934 1.00 0.00 C ATOM 469 NE2 HIS A 31 -2.098 -11.117 -7.157 1.00 0.00 N ATOM 0 H HIS A 31 4.044 -12.530 -5.550 1.00 0.00 H new ATOM 0 HA HIS A 31 1.928 -10.476 -5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.006 -11.749 -7.678 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.374 -13.095 -6.751 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.299 -13.104 -7.289 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.041 -8.953 -6.891 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.092 -11.286 -7.311 1.00 0.00 H new ATOM 477 N VAL A 32 2.261 -11.728 -3.152 1.00 0.00 N ATOM 478 CA VAL A 32 1.974 -12.338 -1.864 1.00 0.00 C ATOM 479 C VAL A 32 2.063 -11.273 -0.769 1.00 0.00 C ATOM 480 O VAL A 32 3.106 -11.114 -0.137 1.00 0.00 O ATOM 481 CB VAL A 32 2.912 -13.522 -1.625 1.00 0.00 C ATOM 482 CG1 VAL A 32 3.033 -13.833 -0.132 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.450 -14.754 -2.406 1.00 0.00 C ATOM 0 H VAL A 32 2.809 -10.869 -3.104 1.00 0.00 H new ATOM 0 HA VAL A 32 0.960 -12.737 -1.848 1.00 0.00 H new ATOM 0 HB VAL A 32 3.901 -13.245 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.706 -14.679 0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.430 -12.962 0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.050 -14.080 0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.134 -15.581 -2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.446 -15.033 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.440 -14.526 -3.472 1.00 0.00 H new ATOM 491 N PRO A 33 0.927 -10.553 -0.574 1.00 0.00 N ATOM 492 CA PRO A 33 0.867 -9.508 0.434 1.00 0.00 C ATOM 493 C PRO A 33 0.771 -10.105 1.839 1.00 0.00 C ATOM 494 O PRO A 33 0.307 -11.232 2.008 1.00 0.00 O ATOM 495 CB PRO A 33 -0.345 -8.670 0.061 1.00 0.00 C ATOM 496 CG PRO A 33 -1.186 -9.540 -0.860 1.00 0.00 C ATOM 497 CD PRO A 33 -0.327 -10.713 -1.304 1.00 0.00 C ATOM 0 HA PRO A 33 1.768 -8.894 0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.909 -8.382 0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.044 -7.749 -0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.078 -9.894 -0.342 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.525 -8.967 -1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.804 -11.664 -1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.162 -10.698 -2.381 1.00 0.00 H new ATOM 505 N VAL A 34 1.218 -9.324 2.812 1.00 0.00 N ATOM 506 CA VAL A 34 1.188 -9.762 4.197 1.00 0.00 C ATOM 507 C VAL A 34 0.120 -8.971 4.954 1.00 0.00 C ATOM 508 O VAL A 34 -0.559 -9.515 5.824 1.00 0.00 O ATOM 509 CB VAL A 34 2.581 -9.632 4.817 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.033 -8.171 4.845 1.00 0.00 C ATOM 511 CG2 VAL A 34 2.616 -10.245 6.218 1.00 0.00 C ATOM 0 H VAL A 34 1.603 -8.390 2.668 1.00 0.00 H new ATOM 0 HA VAL A 34 0.917 -10.816 4.259 1.00 0.00 H new ATOM 0 HB VAL A 34 3.281 -10.187 4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.026 -8.106 5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.065 -7.781 3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.331 -7.584 5.437 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.617 -10.140 6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.899 -9.731 6.858 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.357 -11.302 6.159 1.00 0.00 H new ATOM 519 N LYS A 35 0.005 -7.701 4.597 1.00 0.00 N ATOM 520 CA LYS A 35 -0.969 -6.830 5.232 1.00 0.00 C ATOM 521 C LYS A 35 -1.216 -5.612 4.340 1.00 0.00 C ATOM 522 O LYS A 35 -0.559 -5.446 3.314 1.00 0.00 O ATOM 523 CB LYS A 35 -0.523 -6.472 6.651 1.00 0.00 C ATOM 524 CG LYS A 35 0.668 -5.512 6.626 1.00 0.00 C ATOM 525 CD LYS A 35 1.758 -5.964 7.600 1.00 0.00 C ATOM 526 CE LYS A 35 2.260 -4.791 8.444 1.00 0.00 C ATOM 527 NZ LYS A 35 3.059 -5.280 9.589 1.00 0.00 N ATOM 0 H LYS A 35 0.571 -7.254 3.876 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.924 -7.344 5.343 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.352 -6.015 7.192 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.252 -7.379 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.076 -5.460 5.617 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.335 -4.508 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.367 -6.745 8.252 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.589 -6.399 7.045 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.865 -4.126 7.829 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.413 -4.208 8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.392 -4.471 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.471 -5.897 10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.877 -5.817 9.237 1.00 0.00 H new ATOM 540 N ARG A 36 -2.166 -4.763 4.737 1.00 0.00 N ATOM 541 CA ARG A 36 -2.495 -3.573 3.979 1.00 0.00 C ATOM 542 C ARG A 36 -2.936 -2.464 4.924 1.00 0.00 C ATOM 543 O ARG A 36 -3.126 -2.701 6.115 1.00 0.00 O ATOM 544 CB ARG A 36 -3.599 -3.899 2.976 1.00 0.00 C ATOM 545 CG ARG A 36 -3.069 -4.885 1.939 1.00 0.00 C ATOM 546 CD ARG A 36 -4.038 -4.955 0.762 1.00 0.00 C ATOM 547 NE ARG A 36 -5.104 -5.924 1.018 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.985 -7.227 0.728 1.00 0.00 C ATOM 549 NH1 ARG A 36 -3.853 -7.692 0.182 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.999 -8.066 0.985 1.00 0.00 N ATOM 0 H ARG A 36 -2.719 -4.886 5.585 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.616 -3.230 3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.460 -4.325 3.492 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.940 -2.987 2.486 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.083 -4.572 1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.952 -5.872 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.471 -3.971 0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.498 -5.234 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.974 -5.594 1.435 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.081 -7.054 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.763 -8.684 -0.038 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.861 -7.712 1.401 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.909 -9.058 0.764 1.00 0.00 H new ATOM 564 N GLY A 37 -3.087 -1.274 4.361 1.00 0.00 N ATOM 565 CA GLY A 37 -3.504 -0.124 5.144 1.00 0.00 C ATOM 566 C GLY A 37 -3.609 1.127 4.269 1.00 0.00 C ATOM 567 O GLY A 37 -3.586 1.035 3.043 1.00 0.00 O ATOM 0 H GLY A 37 -2.928 -1.082 3.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.468 -0.328 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.790 0.050 5.949 1.00 0.00 H new ATOM 571 N CYS A 38 -3.720 2.268 4.934 1.00 0.00 N ATOM 572 CA CYS A 38 -3.828 3.535 4.232 1.00 0.00 C ATOM 573 C CYS A 38 -2.697 4.447 4.711 1.00 0.00 C ATOM 574 O CYS A 38 -2.356 4.452 5.893 1.00 0.00 O ATOM 575 CB CYS A 38 -5.202 4.178 4.432 1.00 0.00 C ATOM 576 SG CYS A 38 -6.523 3.514 3.354 1.00 0.00 S ATOM 0 H CYS A 38 -3.737 2.341 5.951 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.730 3.368 3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.501 4.047 5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.115 5.250 4.258 1.00 0.00 H new ATOM 581 N ILE A 39 -2.145 5.198 3.769 1.00 0.00 N ATOM 582 CA ILE A 39 -1.059 6.112 4.080 1.00 0.00 C ATOM 583 C ILE A 39 -1.193 7.369 3.218 1.00 0.00 C ATOM 584 O ILE A 39 -2.132 7.490 2.432 1.00 0.00 O ATOM 585 CB ILE A 39 0.291 5.408 3.936 1.00 0.00 C ATOM 586 CG1 ILE A 39 1.276 5.887 5.005 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.851 5.581 2.522 1.00 0.00 C ATOM 588 CD1 ILE A 39 2.312 4.806 5.320 1.00 0.00 C ATOM 0 H ILE A 39 -2.430 5.192 2.790 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.116 6.432 5.121 1.00 0.00 H new ATOM 0 HB ILE A 39 0.138 4.340 4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.780 6.790 4.661 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.733 6.151 5.913 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.811 5.071 2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.155 5.153 1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.986 6.642 2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.000 5.172 6.082 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.806 3.913 5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.870 4.562 4.416 1.00 0.00 H new ATOM 598 N ASP A 40 -0.250 8.301 3.368 1.00 0.00 N ATOM 599 CA ASP A 40 -0.267 9.535 2.609 1.00 0.00 C ATOM 600 C ASP A 40 0.904 9.558 1.637 1.00 0.00 C ATOM 601 O ASP A 40 0.725 9.836 0.454 1.00 0.00 O ATOM 602 CB ASP A 40 -0.197 10.721 3.568 1.00 0.00 C ATOM 603 CG ASP A 40 -0.172 12.037 2.803 1.00 0.00 C ATOM 604 OD1 ASP A 40 -0.917 12.127 1.804 1.00 0.00 O ATOM 605 OD2 ASP A 40 0.592 12.928 3.233 1.00 0.00 O ATOM 0 H ASP A 40 0.535 8.216 4.014 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.191 9.602 2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.056 10.702 4.239 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.695 10.640 4.189 1.00 0.00 H new ATOM 611 N VAL A 41 2.081 9.261 2.169 1.00 0.00 N ATOM 612 CA VAL A 41 3.286 9.244 1.357 1.00 0.00 C ATOM 613 C VAL A 41 3.889 7.838 1.377 1.00 0.00 C ATOM 614 O VAL A 41 4.067 7.250 2.442 1.00 0.00 O ATOM 615 CB VAL A 41 4.259 10.320 1.843 1.00 0.00 C ATOM 616 CG1 VAL A 41 5.592 10.230 1.097 1.00 0.00 C ATOM 617 CG2 VAL A 41 3.647 11.715 1.707 1.00 0.00 C ATOM 0 H VAL A 41 2.226 9.030 3.152 1.00 0.00 H new ATOM 0 HA VAL A 41 3.052 9.482 0.319 1.00 0.00 H new ATOM 0 HB VAL A 41 4.454 10.143 2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.266 11.006 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.039 9.251 1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.422 10.369 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.359 12.461 2.059 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.408 11.907 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.737 11.773 2.304 1.00 0.00 H new ATOM 625 N CYS A 42 4.188 7.341 0.186 1.00 0.00 N ATOM 626 CA CYS A 42 4.768 6.015 0.052 1.00 0.00 C ATOM 627 C CYS A 42 6.199 6.061 0.591 1.00 0.00 C ATOM 628 O CYS A 42 6.996 6.902 0.178 1.00 0.00 O ATOM 629 CB CYS A 42 4.719 5.519 -1.394 1.00 0.00 C ATOM 630 SG CYS A 42 4.254 3.759 -1.586 1.00 0.00 S ATOM 0 H CYS A 42 4.040 7.833 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 42 4.184 5.300 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.008 6.131 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.697 5.674 -1.850 1.00 0.00 H new ATOM 635 N PRO A 43 6.490 5.121 1.530 1.00 0.00 N ATOM 636 CA PRO A 43 7.812 5.046 2.130 1.00 0.00 C ATOM 637 C PRO A 43 8.822 4.436 1.156 1.00 0.00 C ATOM 638 O PRO A 43 8.439 3.772 0.194 1.00 0.00 O ATOM 639 CB PRO A 43 7.625 4.216 3.390 1.00 0.00 C ATOM 640 CG PRO A 43 6.313 3.470 3.207 1.00 0.00 C ATOM 641 CD PRO A 43 5.572 4.108 2.044 1.00 0.00 C ATOM 0 HA PRO A 43 8.221 6.027 2.372 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.454 3.521 3.526 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.593 4.851 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.499 2.414 3.008 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.714 3.523 4.116 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.327 3.371 1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.632 4.554 2.370 1.00 0.00 H new ATOM 649 N LYS A 44 10.092 4.682 1.440 1.00 0.00 N ATOM 650 CA LYS A 44 11.161 4.165 0.602 1.00 0.00 C ATOM 651 C LYS A 44 11.066 2.640 0.545 1.00 0.00 C ATOM 652 O LYS A 44 10.818 1.991 1.560 1.00 0.00 O ATOM 653 CB LYS A 44 12.518 4.679 1.086 1.00 0.00 C ATOM 654 CG LYS A 44 13.661 4.034 0.300 1.00 0.00 C ATOM 655 CD LYS A 44 13.807 4.675 -1.082 1.00 0.00 C ATOM 656 CE LYS A 44 15.183 4.377 -1.681 1.00 0.00 C ATOM 657 NZ LYS A 44 15.858 5.632 -2.080 1.00 0.00 N ATOM 0 H LYS A 44 10.405 5.233 2.239 1.00 0.00 H new ATOM 0 HA LYS A 44 11.054 4.530 -0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.561 5.762 0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.635 4.463 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.593 4.140 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.475 2.966 0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.028 4.299 -1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.666 5.753 -1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.795 3.844 -0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.075 3.724 -2.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.790 5.411 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.281 6.126 -2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.978 6.242 -1.246 1.00 0.00 H new ATOM 670 N SER A 45 11.268 2.110 -0.653 1.00 0.00 N ATOM 671 CA SER A 45 11.208 0.673 -0.856 1.00 0.00 C ATOM 672 C SER A 45 12.608 0.068 -0.728 1.00 0.00 C ATOM 673 O SER A 45 13.568 0.593 -1.288 1.00 0.00 O ATOM 674 CB SER A 45 10.605 0.333 -2.220 1.00 0.00 C ATOM 675 OG SER A 45 9.187 0.207 -2.161 1.00 0.00 O ATOM 0 H SER A 45 11.473 2.651 -1.493 1.00 0.00 H new ATOM 0 HA SER A 45 10.563 0.246 -0.088 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.870 1.110 -2.937 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.037 -0.599 -2.585 1.00 0.00 H new ATOM 0 HG SER A 45 8.840 -0.009 -3.052 1.00 0.00 H new ATOM 681 N SER A 46 12.678 -1.029 0.012 1.00 0.00 N ATOM 682 CA SER A 46 13.944 -1.711 0.220 1.00 0.00 C ATOM 683 C SER A 46 13.949 -3.045 -0.529 1.00 0.00 C ATOM 684 O SER A 46 12.929 -3.456 -1.079 1.00 0.00 O ATOM 685 CB SER A 46 14.210 -1.937 1.709 1.00 0.00 C ATOM 686 OG SER A 46 13.429 -3.008 2.234 1.00 0.00 O ATOM 0 H SER A 46 11.879 -1.462 0.475 1.00 0.00 H new ATOM 0 HA SER A 46 14.741 -1.079 -0.171 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.268 -2.152 1.860 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.989 -1.023 2.260 1.00 0.00 H new ATOM 0 HG SER A 46 12.607 -3.101 1.709 1.00 0.00 H new ATOM 692 N LEU A 47 15.109 -3.685 -0.525 1.00 0.00 N ATOM 693 CA LEU A 47 15.260 -4.965 -1.197 1.00 0.00 C ATOM 694 C LEU A 47 14.507 -6.041 -0.412 1.00 0.00 C ATOM 695 O LEU A 47 13.771 -6.837 -0.992 1.00 0.00 O ATOM 696 CB LEU A 47 16.740 -5.285 -1.414 1.00 0.00 C ATOM 697 CG LEU A 47 17.428 -4.534 -2.557 1.00 0.00 C ATOM 698 CD1 LEU A 47 18.832 -4.083 -2.149 1.00 0.00 C ATOM 699 CD2 LEU A 47 17.445 -5.376 -3.834 1.00 0.00 C ATOM 0 H LEU A 47 15.953 -3.341 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 47 14.817 -4.927 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.277 -5.071 -0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.837 -6.355 -1.598 1.00 0.00 H new ATOM 0 HG LEU A 47 16.850 -3.635 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.299 -3.552 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 47 18.765 -3.421 -1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.434 -4.955 -1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.939 -4.819 -4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.986 -6.304 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.422 -5.605 -4.132 1.00 0.00 H new ATOM 709 N LEU A 48 14.718 -6.030 0.896 1.00 0.00 N ATOM 710 CA LEU A 48 14.069 -6.994 1.767 1.00 0.00 C ATOM 711 C LEU A 48 12.555 -6.924 1.560 1.00 0.00 C ATOM 712 O LEU A 48 11.946 -7.876 1.076 1.00 0.00 O ATOM 713 CB LEU A 48 14.501 -6.781 3.220 1.00 0.00 C ATOM 714 CG LEU A 48 14.069 -7.861 4.213 1.00 0.00 C ATOM 715 CD1 LEU A 48 14.920 -9.123 4.057 1.00 0.00 C ATOM 716 CD2 LEU A 48 14.093 -7.328 5.647 1.00 0.00 C ATOM 0 H LEU A 48 15.330 -5.368 1.374 1.00 0.00 H new ATOM 0 HA LEU A 48 14.380 -8.007 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.588 -6.704 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.105 -5.824 3.559 1.00 0.00 H new ATOM 0 HG LEU A 48 13.039 -8.138 3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.592 -9.874 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 48 14.809 -9.514 3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.967 -8.881 4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.782 -8.116 6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.104 -7.006 5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.411 -6.482 5.732 1.00 0.00 H new ATOM 726 N VAL A 49 11.990 -5.786 1.938 1.00 0.00 N ATOM 727 CA VAL A 49 10.559 -5.579 1.799 1.00 0.00 C ATOM 728 C VAL A 49 10.306 -4.455 0.792 1.00 0.00 C ATOM 729 O VAL A 49 11.177 -3.619 0.557 1.00 0.00 O ATOM 730 CB VAL A 49 9.935 -5.306 3.169 1.00 0.00 C ATOM 731 CG1 VAL A 49 9.919 -6.572 4.027 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.662 -4.167 3.886 1.00 0.00 C ATOM 0 H VAL A 49 12.498 -4.998 2.340 1.00 0.00 H new ATOM 0 HA VAL A 49 10.079 -6.477 1.411 1.00 0.00 H new ATOM 0 HB VAL A 49 8.902 -4.996 3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.470 -6.350 4.995 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.336 -7.344 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.940 -6.926 4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.198 -3.994 4.857 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.709 -4.435 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.597 -3.259 3.286 1.00 0.00 H new ATOM 740 N LYS A 50 9.109 -4.472 0.224 1.00 0.00 N ATOM 741 CA LYS A 50 8.730 -3.464 -0.753 1.00 0.00 C ATOM 742 C LYS A 50 7.277 -3.048 -0.512 1.00 0.00 C ATOM 743 O LYS A 50 6.471 -3.844 -0.034 1.00 0.00 O ATOM 744 CB LYS A 50 8.999 -3.967 -2.173 1.00 0.00 C ATOM 745 CG LYS A 50 10.177 -3.221 -2.804 1.00 0.00 C ATOM 746 CD LYS A 50 10.964 -4.136 -3.744 1.00 0.00 C ATOM 747 CE LYS A 50 11.832 -3.320 -4.704 1.00 0.00 C ATOM 748 NZ LYS A 50 11.575 -3.723 -6.105 1.00 0.00 N ATOM 0 H LYS A 50 8.389 -5.167 0.421 1.00 0.00 H new ATOM 0 HA LYS A 50 9.342 -2.569 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.211 -5.036 -2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.108 -3.832 -2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.811 -2.355 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.835 -2.845 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.594 -4.808 -3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.274 -4.759 -4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.621 -2.258 -4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.885 -3.466 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.172 -3.160 -6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.798 -4.732 -6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.574 -3.561 -6.335 1.00 0.00 H new ATOM 761 N TYR A 51 6.988 -1.802 -0.856 1.00 0.00 N ATOM 762 CA TYR A 51 5.647 -1.270 -0.683 1.00 0.00 C ATOM 763 C TYR A 51 5.145 -0.619 -1.974 1.00 0.00 C ATOM 764 O TYR A 51 5.934 -0.078 -2.747 1.00 0.00 O ATOM 765 CB TYR A 51 5.753 -0.201 0.406 1.00 0.00 C ATOM 766 CG TYR A 51 6.565 -0.637 1.628 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.354 -1.880 2.189 1.00 0.00 C ATOM 768 CD2 TYR A 51 7.508 0.214 2.169 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.118 -2.289 3.339 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.271 -0.196 3.319 1.00 0.00 C ATOM 771 CZ TYR A 51 8.039 -1.427 3.847 1.00 0.00 C ATOM 772 OH TYR A 51 8.760 -1.814 4.933 1.00 0.00 O ATOM 0 H TYR A 51 7.659 -1.145 -1.254 1.00 0.00 H new ATOM 0 HA TYR A 51 4.950 -2.066 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.208 0.693 -0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.749 0.075 0.729 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.616 -2.546 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.673 1.187 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.963 -3.259 3.788 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.011 0.460 3.753 1.00 0.00 H new ATOM 0 HH TYR A 51 9.380 -1.099 5.186 1.00 0.00 H new ATOM 782 N VAL A 52 3.836 -0.692 -2.166 1.00 0.00 N ATOM 783 CA VAL A 52 3.220 -0.116 -3.349 1.00 0.00 C ATOM 784 C VAL A 52 2.040 0.762 -2.928 1.00 0.00 C ATOM 785 O VAL A 52 1.235 0.365 -2.087 1.00 0.00 O ATOM 786 CB VAL A 52 2.822 -1.225 -4.324 1.00 0.00 C ATOM 787 CG1 VAL A 52 2.028 -0.659 -5.504 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.051 -1.996 -4.810 1.00 0.00 C ATOM 0 H VAL A 52 3.185 -1.141 -1.522 1.00 0.00 H new ATOM 0 HA VAL A 52 3.929 0.523 -3.876 1.00 0.00 H new ATOM 0 HB VAL A 52 2.178 -1.924 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.757 -1.468 -6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.123 -0.176 -5.135 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.638 0.071 -6.036 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.739 -2.779 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.732 -1.313 -5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.558 -2.447 -3.957 1.00 0.00 H new ATOM 796 N CYS A 53 1.975 1.940 -3.532 1.00 0.00 N ATOM 797 CA CYS A 53 0.906 2.877 -3.230 1.00 0.00 C ATOM 798 C CYS A 53 0.162 3.192 -4.529 1.00 0.00 C ATOM 799 O CYS A 53 0.680 2.952 -5.619 1.00 0.00 O ATOM 800 CB CYS A 53 1.438 4.144 -2.556 1.00 0.00 C ATOM 801 SG CYS A 53 2.258 3.868 -0.943 1.00 0.00 S ATOM 0 H CYS A 53 2.645 2.267 -4.228 1.00 0.00 H new ATOM 0 HA CYS A 53 0.216 2.427 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.146 4.627 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.610 4.838 -2.413 1.00 0.00 H new ATOM 806 N CYS A 54 -1.041 3.724 -4.371 1.00 0.00 N ATOM 807 CA CYS A 54 -1.862 4.074 -5.517 1.00 0.00 C ATOM 808 C CYS A 54 -3.069 4.870 -5.019 1.00 0.00 C ATOM 809 O CYS A 54 -3.653 4.539 -3.988 1.00 0.00 O ATOM 810 CB CYS A 54 -2.282 2.836 -6.311 1.00 0.00 C ATOM 811 SG CYS A 54 -2.314 1.281 -5.347 1.00 0.00 S ATOM 0 H CYS A 54 -1.467 3.921 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.284 4.688 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.274 3.009 -6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.599 2.712 -7.152 1.00 0.00 H new ATOM 816 N ASN A 55 -3.409 5.905 -5.774 1.00 0.00 N ATOM 817 CA ASN A 55 -4.536 6.750 -5.422 1.00 0.00 C ATOM 818 C ASN A 55 -5.739 6.377 -6.291 1.00 0.00 C ATOM 819 O ASN A 55 -6.279 7.221 -7.006 1.00 0.00 O ATOM 820 CB ASN A 55 -4.216 8.226 -5.667 1.00 0.00 C ATOM 821 CG ASN A 55 -3.773 8.458 -7.113 1.00 0.00 C ATOM 822 OD1 ASN A 55 -3.485 7.535 -7.857 1.00 0.00 O ATOM 823 ND2 ASN A 55 -3.733 9.739 -7.468 1.00 0.00 N ATOM 0 H ASN A 55 -2.923 6.177 -6.628 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.753 6.599 -4.365 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.095 8.833 -5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.429 8.549 -4.985 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.448 9.998 -8.413 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.987 10.463 -6.796 1.00 0.00 H new ATOM 830 N THR A 56 -6.124 5.113 -6.201 1.00 0.00 N ATOM 831 CA THR A 56 -7.253 4.618 -6.970 1.00 0.00 C ATOM 832 C THR A 56 -8.126 3.704 -6.108 1.00 0.00 C ATOM 833 O THR A 56 -7.663 3.161 -5.107 1.00 0.00 O ATOM 834 CB THR A 56 -6.707 3.930 -8.223 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.911 2.863 -7.715 1.00 0.00 O ATOM 836 CG2 THR A 56 -5.711 4.808 -8.986 1.00 0.00 C ATOM 0 H THR A 56 -5.674 4.416 -5.607 1.00 0.00 H new ATOM 0 HA THR A 56 -7.903 5.434 -7.286 1.00 0.00 H new ATOM 0 HB THR A 56 -7.535 3.664 -8.881 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.520 2.363 -8.461 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.354 4.273 -9.866 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.202 5.730 -9.296 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.867 5.047 -8.339 1.00 0.00 H new ATOM 843 N ASP A 57 -9.390 3.539 -6.502 1.00 0.00 N ATOM 844 CA ASP A 57 -10.317 2.699 -5.770 1.00 0.00 C ATOM 845 C ASP A 57 -9.919 1.238 -5.923 1.00 0.00 C ATOM 846 O ASP A 57 -9.614 0.788 -7.025 1.00 0.00 O ATOM 847 CB ASP A 57 -11.733 2.932 -6.289 1.00 0.00 C ATOM 848 CG ASP A 57 -12.503 3.868 -5.369 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.021 4.071 -4.234 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.559 4.364 -5.818 1.00 0.00 O ATOM 0 H ASP A 57 -9.789 3.982 -7.330 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.287 2.954 -4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.691 3.355 -7.293 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.257 1.980 -6.366 1.00 0.00 H new ATOM 856 N LYS A 58 -9.932 0.532 -4.801 1.00 0.00 N ATOM 857 CA LYS A 58 -9.575 -0.876 -4.799 1.00 0.00 C ATOM 858 C LYS A 58 -8.259 -1.064 -5.556 1.00 0.00 C ATOM 859 O LYS A 58 -8.147 -1.950 -6.403 1.00 0.00 O ATOM 860 CB LYS A 58 -10.726 -1.722 -5.346 1.00 0.00 C ATOM 861 CG LYS A 58 -10.981 -1.411 -6.823 1.00 0.00 C ATOM 862 CD LYS A 58 -11.857 -2.488 -7.466 1.00 0.00 C ATOM 863 CE LYS A 58 -11.010 -3.670 -7.942 1.00 0.00 C ATOM 864 NZ LYS A 58 -11.368 -4.038 -9.331 1.00 0.00 N ATOM 0 H LYS A 58 -10.184 0.909 -3.888 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.410 -1.226 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.492 -2.780 -5.228 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.630 -1.529 -4.769 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -11.466 -0.439 -6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.031 -1.345 -7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.600 -2.834 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.402 -2.063 -8.309 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.952 -3.412 -7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.163 -4.524 -7.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.784 -4.842 -9.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.373 -4.304 -9.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.199 -3.227 -9.960 1.00 0.00 H new ATOM 877 N CYS A 59 -7.296 -0.217 -5.225 1.00 0.00 N ATOM 878 CA CYS A 59 -5.992 -0.279 -5.863 1.00 0.00 C ATOM 879 C CYS A 59 -5.187 -1.401 -5.204 1.00 0.00 C ATOM 880 O CYS A 59 -4.591 -2.229 -5.892 1.00 0.00 O ATOM 881 CB CYS A 59 -5.263 1.064 -5.792 1.00 0.00 C ATOM 882 SG CYS A 59 -4.086 1.226 -4.399 1.00 0.00 S ATOM 0 H CYS A 59 -7.393 0.517 -4.523 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.114 -0.496 -6.924 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.722 1.218 -6.726 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.004 1.860 -5.718 1.00 0.00 H new ATOM 887 N ASN A 60 -5.196 -1.393 -3.879 1.00 0.00 N ATOM 888 CA ASN A 60 -4.474 -2.400 -3.120 1.00 0.00 C ATOM 889 C ASN A 60 -5.390 -3.600 -2.873 1.00 0.00 C ATOM 890 O ASN A 60 -5.754 -4.310 -3.809 1.00 0.00 O ATOM 891 CB ASN A 60 -4.034 -1.853 -1.760 1.00 0.00 C ATOM 892 CG ASN A 60 -5.230 -1.692 -0.821 1.00 0.00 C ATOM 893 OD1 ASN A 60 -6.374 -1.906 -1.188 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.904 -1.303 0.409 1.00 0.00 N ATOM 0 H ASN A 60 -5.692 -0.705 -3.312 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.594 -2.690 -3.695 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -3.304 -2.527 -1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.540 -0.891 -1.894 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.632 -1.167 1.110 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.926 -1.141 0.650 1.00 0.00 H new TER 901 ASN A 60 HETATM 902 O HOH A 61 5.170 -10.944 2.309 1.00 0.00 O HETATM 905 O HOH A 62 9.885 -12.599 -7.450 1.00 0.00 O