USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 459 hydrogens (18 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Set 1.1: A 45 GLN : amide:sc=-0.00195 K(o=0.2,f=-1.3) USER MOD Set 1.2: A 104 1HF O4 : rot 180:sc= 0.205 USER MOD Set 2.1: A 2 GLN : amide:sc= 0.765 K(o=2.2,f=-5.8) USER MOD Set 2.2: A 55 ASN : amide:sc= 1.46 K(o=2.2,f=-5.3!) USER MOD Set 3.1: A 3 LYS NZ :NH3+ -158:sc= 1.09 (180deg=0) USER MOD Set 3.2: A 53 GLN : amide:sc= 1.49 K(o=2.6,f=-3.3) USER MOD Single : A 1 ILE N :NH3+ -103:sc= 0.0558 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.112 X(o=0.11,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.00822 K(o=0.0082,f=-2.5!) USER MOD Single : A 9 GLN : amide:sc= 1.18 K(o=1.2,f=-0.052) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -100:sc= 0.723 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 1.96 (180deg=0.431) USER MOD Single : A 17 ASN : amide:sc= 0.389 K(o=0.39,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.288 K(o=0.29,f=-5.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 157:sc= 2.33 (180deg=1.1) USER MOD Single : A 41 LYS NZ :NH3+ -156:sc= 1.47 (180deg=1.13) USER MOD Single : A 46 MET CE :methyl -172:sc= 0 (180deg=-0.0762) USER MOD Single : A 47 LYS NZ :NH3+ -160:sc= 0.302 (180deg=0.157) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 1HF O4 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.331 -13.632 13.365 1.00 0.00 N ATOM 2 CA ILE A 1 -2.296 -12.685 14.519 1.00 0.00 C ATOM 3 C ILE A 1 -3.459 -12.961 15.487 1.00 0.00 C ATOM 4 O ILE A 1 -4.502 -13.461 15.061 1.00 0.00 O ATOM 5 CB ILE A 1 -2.237 -11.205 14.042 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.848 -10.215 15.158 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.544 -10.728 13.380 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.502 -10.495 15.843 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.609 -14.369 13.499 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.271 -14.074 13.307 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.137 -13.114 12.484 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.376 -12.856 15.077 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.446 -11.206 13.292 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.820 -9.210 14.736 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.631 -10.221 15.916 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.437 -9.688 13.070 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.757 -11.346 12.508 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.364 -10.811 14.093 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.321 -9.743 16.611 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.526 -11.484 16.301 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.298 -10.457 15.103 1.00 0.00 H new ATOM 22 N GLN A 2 -3.303 -12.653 16.780 1.00 0.00 N ATOM 23 CA GLN A 2 -4.329 -12.833 17.817 1.00 0.00 C ATOM 24 C GLN A 2 -4.071 -11.911 19.022 1.00 0.00 C ATOM 25 O GLN A 2 -2.969 -11.386 19.190 1.00 0.00 O ATOM 26 CB GLN A 2 -4.426 -14.314 18.239 1.00 0.00 C ATOM 27 CG GLN A 2 -3.168 -14.856 18.947 1.00 0.00 C ATOM 28 CD GLN A 2 -3.298 -16.319 19.391 1.00 0.00 C ATOM 29 OE1 GLN A 2 -4.333 -16.966 19.270 1.00 0.00 O ATOM 30 NE2 GLN A 2 -2.247 -16.905 19.927 1.00 0.00 N ATOM 0 H GLN A 2 -2.435 -12.260 17.145 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.293 -12.547 17.396 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.282 -14.435 18.902 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.620 -14.920 17.354 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.314 -14.763 18.276 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.957 -14.237 19.819 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.375 -16.387 20.038 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.305 -17.877 20.231 1.00 0.00 H new ATOM 39 N LYS A 3 -5.078 -11.736 19.884 1.00 0.00 N ATOM 40 CA LYS A 3 -5.044 -10.834 21.048 1.00 0.00 C ATOM 41 C LYS A 3 -3.880 -11.118 22.020 1.00 0.00 C ATOM 42 O LYS A 3 -3.260 -10.183 22.537 1.00 0.00 O ATOM 43 CB LYS A 3 -6.414 -10.960 21.743 1.00 0.00 C ATOM 44 CG LYS A 3 -6.625 -10.067 22.977 1.00 0.00 C ATOM 45 CD LYS A 3 -6.536 -8.564 22.667 1.00 0.00 C ATOM 46 CE LYS A 3 -7.113 -7.717 23.812 1.00 0.00 C ATOM 47 NZ LYS A 3 -6.336 -7.845 25.072 1.00 0.00 N ATOM 0 H LYS A 3 -5.966 -12.230 19.792 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.861 -9.814 20.710 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.192 -10.730 21.015 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.554 -11.999 22.042 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.602 -10.284 23.410 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.879 -10.320 23.731 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.495 -8.288 22.497 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.077 -8.349 21.746 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.134 -6.670 23.508 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.145 -8.017 23.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.937 -7.581 25.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.018 -8.829 25.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.509 -7.216 25.035 1.00 0.00 H new ATOM 61 N GLY A 4 -3.558 -12.396 22.247 1.00 0.00 N ATOM 62 CA GLY A 4 -2.516 -12.867 23.170 1.00 0.00 C ATOM 63 C GLY A 4 -1.084 -12.790 22.626 1.00 0.00 C ATOM 64 O GLY A 4 -0.154 -13.179 23.332 1.00 0.00 O ATOM 0 H GLY A 4 -4.035 -13.163 21.774 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.572 -12.280 24.087 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.731 -13.901 23.439 1.00 0.00 H new ATOM 68 N ASN A 5 -0.880 -12.288 21.402 1.00 0.00 N ATOM 69 CA ASN A 5 0.450 -12.109 20.804 1.00 0.00 C ATOM 70 C ASN A 5 1.327 -11.088 21.563 1.00 0.00 C ATOM 71 O ASN A 5 2.550 -11.237 21.617 1.00 0.00 O ATOM 72 CB ASN A 5 0.254 -11.674 19.342 1.00 0.00 C ATOM 73 CG ASN A 5 1.579 -11.435 18.622 1.00 0.00 C ATOM 74 OD1 ASN A 5 2.280 -12.368 18.247 1.00 0.00 O ATOM 75 ND2 ASN A 5 1.965 -10.186 18.418 1.00 0.00 N ATOM 0 H ASN A 5 -1.642 -11.991 20.792 1.00 0.00 H new ATOM 0 HA ASN A 5 0.986 -13.056 20.864 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.312 -12.440 18.811 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.341 -10.761 19.314 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.849 -9.996 17.947 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.378 -9.413 18.732 1.00 0.00 H new ATOM 82 N PHE A 6 0.709 -10.043 22.127 1.00 0.00 N ATOM 83 CA PHE A 6 1.396 -8.882 22.701 1.00 0.00 C ATOM 84 C PHE A 6 1.540 -8.969 24.228 1.00 0.00 C ATOM 85 O PHE A 6 0.689 -9.540 24.916 1.00 0.00 O ATOM 86 CB PHE A 6 0.634 -7.608 22.305 1.00 0.00 C ATOM 87 CG PHE A 6 0.403 -7.461 20.812 1.00 0.00 C ATOM 88 CD1 PHE A 6 1.421 -6.946 19.988 1.00 0.00 C ATOM 89 CD2 PHE A 6 -0.820 -7.867 20.241 1.00 0.00 C ATOM 90 CE1 PHE A 6 1.215 -6.830 18.601 1.00 0.00 C ATOM 91 CE2 PHE A 6 -1.022 -7.757 18.854 1.00 0.00 C ATOM 92 CZ PHE A 6 -0.007 -7.234 18.034 1.00 0.00 C ATOM 0 H PHE A 6 -0.307 -9.981 22.198 1.00 0.00 H new ATOM 0 HA PHE A 6 2.409 -8.860 22.300 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.330 -7.602 22.813 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.188 -6.740 22.663 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.362 -6.639 20.421 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.603 -8.263 20.870 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.996 -6.430 17.971 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.958 -8.075 18.418 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.165 -7.143 16.970 1.00 0.00 H new ATOM 102 N ARG A 7 2.592 -8.336 24.763 1.00 0.00 N ATOM 103 CA ARG A 7 2.802 -8.163 26.206 1.00 0.00 C ATOM 104 C ARG A 7 1.912 -7.032 26.739 1.00 0.00 C ATOM 105 O ARG A 7 2.128 -5.861 26.426 1.00 0.00 O ATOM 106 CB ARG A 7 4.282 -7.872 26.502 1.00 0.00 C ATOM 107 CG ARG A 7 5.225 -9.001 26.052 1.00 0.00 C ATOM 108 CD ARG A 7 6.636 -8.871 26.647 1.00 0.00 C ATOM 109 NE ARG A 7 7.214 -7.525 26.464 1.00 0.00 N ATOM 110 CZ ARG A 7 7.824 -7.045 25.388 1.00 0.00 C ATOM 111 NH1 ARG A 7 8.026 -7.765 24.305 1.00 0.00 N ATOM 112 NH2 ARG A 7 8.236 -5.799 25.406 1.00 0.00 N ATOM 0 H ARG A 7 3.333 -7.923 24.196 1.00 0.00 H new ATOM 0 HA ARG A 7 2.527 -9.088 26.713 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.570 -6.947 26.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.406 -7.709 27.573 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.800 -9.961 26.344 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.293 -9.000 24.964 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.599 -9.104 27.711 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.290 -9.608 26.182 1.00 0.00 H new ATOM 0 HE ARG A 7 7.135 -6.889 27.258 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.709 -8.734 24.270 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.500 -7.354 23.501 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.084 -5.224 26.235 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.708 -5.406 24.591 1.00 0.00 H new ATOM 126 N ASN A 8 0.909 -7.398 27.541 1.00 0.00 N ATOM 127 CA ASN A 8 -0.005 -6.477 28.232 1.00 0.00 C ATOM 128 C ASN A 8 -0.009 -6.644 29.771 1.00 0.00 C ATOM 129 O ASN A 8 -0.748 -5.939 30.456 1.00 0.00 O ATOM 130 CB ASN A 8 -1.424 -6.647 27.655 1.00 0.00 C ATOM 131 CG ASN A 8 -2.121 -7.939 28.088 1.00 0.00 C ATOM 132 OD1 ASN A 8 -1.500 -8.974 28.300 1.00 0.00 O ATOM 133 ND2 ASN A 8 -3.431 -7.911 28.254 1.00 0.00 N ATOM 0 H ASN A 8 0.701 -8.377 27.736 1.00 0.00 H new ATOM 0 HA ASN A 8 0.356 -5.464 28.053 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.034 -5.797 27.961 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.368 -6.624 26.567 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.925 -8.750 28.558 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.949 -7.050 28.078 1.00 0.00 H new ATOM 140 N GLN A 9 0.783 -7.577 30.310 1.00 0.00 N ATOM 141 CA GLN A 9 0.892 -7.887 31.741 1.00 0.00 C ATOM 142 C GLN A 9 2.322 -8.334 32.086 1.00 0.00 C ATOM 143 O GLN A 9 2.963 -7.727 32.946 1.00 0.00 O ATOM 144 CB GLN A 9 -0.108 -8.998 32.130 1.00 0.00 C ATOM 145 CG GLN A 9 -1.582 -8.561 32.111 1.00 0.00 C ATOM 146 CD GLN A 9 -2.529 -9.650 32.627 1.00 0.00 C ATOM 147 OE1 GLN A 9 -2.375 -10.838 32.364 1.00 0.00 O ATOM 148 NE2 GLN A 9 -3.547 -9.300 33.385 1.00 0.00 N ATOM 0 H GLN A 9 1.392 -8.162 29.737 1.00 0.00 H new ATOM 0 HA GLN A 9 0.656 -6.984 32.304 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.018 -9.839 31.448 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.139 -9.359 33.129 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.699 -7.665 32.721 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.864 -8.293 31.093 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.696 -8.318 33.618 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.187 -10.011 33.740 1.00 0.00 H new ATOM 157 N ARG A 10 2.837 -9.376 31.412 1.00 0.00 N ATOM 158 CA ARG A 10 4.187 -9.909 31.643 1.00 0.00 C ATOM 159 C ARG A 10 5.236 -8.983 31.019 1.00 0.00 C ATOM 160 O ARG A 10 5.204 -8.745 29.812 1.00 0.00 O ATOM 161 CB ARG A 10 4.277 -11.341 31.084 1.00 0.00 C ATOM 162 CG ARG A 10 5.620 -12.015 31.415 1.00 0.00 C ATOM 163 CD ARG A 10 5.706 -13.452 30.879 1.00 0.00 C ATOM 164 NE ARG A 10 4.723 -14.355 31.512 1.00 0.00 N ATOM 165 CZ ARG A 10 4.835 -14.960 32.692 1.00 0.00 C ATOM 166 NH1 ARG A 10 5.889 -14.801 33.467 1.00 0.00 N ATOM 167 NH2 ARG A 10 3.869 -15.747 33.112 1.00 0.00 N ATOM 0 H ARG A 10 2.323 -9.875 30.686 1.00 0.00 H new ATOM 0 HA ARG A 10 4.389 -9.952 32.713 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.463 -11.940 31.492 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.143 -11.315 30.003 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.433 -11.424 30.993 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.761 -12.025 32.496 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.545 -13.444 29.801 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.711 -13.839 31.048 1.00 0.00 H new ATOM 0 HE ARG A 10 3.866 -14.534 30.988 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.655 -14.197 33.169 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.939 -15.282 34.365 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.041 -15.891 32.534 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.948 -16.214 34.015 1.00 0.00 H new ATOM 181 N LYS A 11 6.150 -8.449 31.837 1.00 0.00 N ATOM 182 CA LYS A 11 7.286 -7.562 31.489 1.00 0.00 C ATOM 183 C LYS A 11 6.878 -6.140 31.030 1.00 0.00 C ATOM 184 O LYS A 11 7.519 -5.164 31.432 1.00 0.00 O ATOM 185 CB LYS A 11 8.203 -8.266 30.463 1.00 0.00 C ATOM 186 CG LYS A 11 9.544 -7.542 30.258 1.00 0.00 C ATOM 187 CD LYS A 11 10.435 -8.307 29.270 1.00 0.00 C ATOM 188 CE LYS A 11 11.764 -7.563 29.080 1.00 0.00 C ATOM 189 NZ LYS A 11 12.669 -8.278 28.141 1.00 0.00 N ATOM 0 H LYS A 11 6.120 -8.635 32.839 1.00 0.00 H new ATOM 0 HA LYS A 11 7.841 -7.390 32.411 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.395 -9.286 30.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.684 -8.334 29.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.364 -6.534 29.886 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.057 -7.442 31.214 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.622 -9.315 29.641 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.926 -8.410 28.312 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.568 -6.560 28.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.258 -7.449 30.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.556 -7.744 28.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.877 -9.226 28.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.208 -8.364 27.213 1.00 0.00 H new ATOM 203 N THR A 12 5.820 -6.016 30.216 1.00 0.00 N ATOM 204 CA THR A 12 5.320 -4.767 29.610 1.00 0.00 C ATOM 205 C THR A 12 3.795 -4.731 29.705 1.00 0.00 C ATOM 206 O THR A 12 3.144 -5.760 29.536 1.00 0.00 O ATOM 207 CB THR A 12 5.757 -4.683 28.139 1.00 0.00 C ATOM 208 OG1 THR A 12 7.135 -4.970 28.032 1.00 0.00 O ATOM 209 CG2 THR A 12 5.526 -3.305 27.519 1.00 0.00 C ATOM 0 H THR A 12 5.259 -6.824 29.947 1.00 0.00 H new ATOM 0 HA THR A 12 5.736 -3.915 30.147 1.00 0.00 H new ATOM 0 HB THR A 12 5.147 -5.409 27.602 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.638 -4.133 27.954 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.856 -3.314 26.480 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.465 -3.060 27.561 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.093 -2.557 28.073 1.00 0.00 H new ATOM 217 N VAL A 13 3.239 -3.545 29.956 1.00 0.00 N ATOM 218 CA VAL A 13 1.790 -3.262 29.990 1.00 0.00 C ATOM 219 C VAL A 13 1.369 -2.506 28.722 1.00 0.00 C ATOM 220 O VAL A 13 2.146 -1.703 28.206 1.00 0.00 O ATOM 221 CB VAL A 13 1.419 -2.491 31.284 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.961 -1.052 31.332 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.095 -2.479 31.527 1.00 0.00 C ATOM 0 H VAL A 13 3.802 -2.717 30.150 1.00 0.00 H new ATOM 0 HA VAL A 13 1.239 -4.202 30.008 1.00 0.00 H new ATOM 0 HB VAL A 13 1.910 -3.045 32.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.659 -0.580 32.267 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.049 -1.071 31.270 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.559 -0.484 30.493 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.312 -1.929 32.443 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.595 -1.996 30.687 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.456 -3.503 31.624 1.00 0.00 H new ATOM 233 N LYS A 14 0.153 -2.754 28.216 1.00 0.00 N ATOM 234 CA LYS A 14 -0.406 -2.103 27.020 1.00 0.00 C ATOM 235 C LYS A 14 -1.787 -1.478 27.291 1.00 0.00 C ATOM 236 O LYS A 14 -2.679 -2.142 27.815 1.00 0.00 O ATOM 237 CB LYS A 14 -0.475 -3.147 25.887 1.00 0.00 C ATOM 238 CG LYS A 14 -0.917 -2.544 24.541 1.00 0.00 C ATOM 239 CD LYS A 14 -1.226 -3.607 23.473 1.00 0.00 C ATOM 240 CE LYS A 14 -0.007 -4.123 22.696 1.00 0.00 C ATOM 241 NZ LYS A 14 0.499 -3.134 21.707 1.00 0.00 N ATOM 0 H LYS A 14 -0.486 -3.429 28.636 1.00 0.00 H new ATOM 0 HA LYS A 14 0.244 -1.278 26.727 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.504 -3.611 25.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.170 -3.938 26.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.803 -1.929 24.699 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.133 -1.884 24.171 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.715 -4.453 23.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.940 -3.189 22.763 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.789 -4.370 23.398 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.273 -5.045 22.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.679 -3.611 20.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.210 -2.386 21.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.383 -2.713 22.058 1.00 0.00 H new ATOM 255 N CYS A 15 -1.987 -0.224 26.884 1.00 0.00 N ATOM 256 CA CYS A 15 -3.252 0.517 26.988 1.00 0.00 C ATOM 257 C CYS A 15 -4.395 -0.105 26.175 1.00 0.00 C ATOM 258 O CYS A 15 -4.183 -0.569 25.051 1.00 0.00 O ATOM 259 CB CYS A 15 -2.993 1.942 26.517 1.00 0.00 C ATOM 260 SG CYS A 15 -4.432 3.035 26.457 1.00 0.00 S ATOM 0 H CYS A 15 -1.245 0.329 26.455 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.579 0.487 28.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.249 2.391 27.175 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.553 1.899 25.521 1.00 0.00 H new ATOM 265 N PHE A 16 -5.615 -0.094 26.723 1.00 0.00 N ATOM 266 CA PHE A 16 -6.823 -0.547 26.029 1.00 0.00 C ATOM 267 C PHE A 16 -7.462 0.555 25.154 1.00 0.00 C ATOM 268 O PHE A 16 -8.194 0.232 24.217 1.00 0.00 O ATOM 269 CB PHE A 16 -7.859 -1.051 27.049 1.00 0.00 C ATOM 270 CG PHE A 16 -7.481 -2.130 28.053 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.411 -3.025 27.852 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.287 -2.268 29.198 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.144 -4.026 28.807 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.032 -3.274 30.145 1.00 0.00 C ATOM 275 CZ PHE A 16 -6.951 -4.150 29.952 1.00 0.00 C ATOM 0 H PHE A 16 -5.792 0.234 27.672 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.518 -1.356 25.365 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.201 -0.186 27.617 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.715 -1.420 26.485 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.797 -2.944 26.967 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.114 -1.591 29.351 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.315 -4.702 28.659 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.663 -3.373 31.016 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.740 -4.918 30.682 1.00 0.00 H new ATOM 285 N ASN A 17 -7.205 1.843 25.432 1.00 0.00 N ATOM 286 CA ASN A 17 -7.783 2.967 24.682 1.00 0.00 C ATOM 287 C ASN A 17 -7.069 3.183 23.338 1.00 0.00 C ATOM 288 O ASN A 17 -7.711 3.126 22.287 1.00 0.00 O ATOM 289 CB ASN A 17 -7.770 4.250 25.540 1.00 0.00 C ATOM 290 CG ASN A 17 -8.383 5.449 24.810 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.396 5.348 24.128 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.786 6.622 24.912 1.00 0.00 N ATOM 0 H ASN A 17 -6.586 2.134 26.189 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.819 2.719 24.452 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.320 4.071 26.464 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.743 4.485 25.821 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.169 7.433 24.426 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.942 6.717 25.477 1.00 0.00 H new ATOM 299 N CYS A 18 -5.748 3.412 23.353 1.00 0.00 N ATOM 300 CA CYS A 18 -4.961 3.705 22.137 1.00 0.00 C ATOM 301 C CYS A 18 -4.142 2.516 21.604 1.00 0.00 C ATOM 302 O CYS A 18 -3.674 2.556 20.463 1.00 0.00 O ATOM 303 CB CYS A 18 -4.082 4.946 22.348 1.00 0.00 C ATOM 304 SG CYS A 18 -2.605 4.756 23.383 1.00 0.00 S ATOM 0 H CYS A 18 -5.191 3.400 24.207 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.691 3.912 21.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.763 5.304 21.369 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.702 5.728 22.787 1.00 0.00 H new ATOM 309 N GLY A 19 -4.006 1.436 22.388 1.00 0.00 N ATOM 310 CA GLY A 19 -3.354 0.181 21.976 1.00 0.00 C ATOM 311 C GLY A 19 -1.834 0.157 22.154 1.00 0.00 C ATOM 312 O GLY A 19 -1.196 -0.792 21.699 1.00 0.00 O ATOM 0 H GLY A 19 -4.353 1.409 23.347 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.785 -0.641 22.548 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.586 -0.005 20.927 1.00 0.00 H new ATOM 316 N LYS A 20 -1.240 1.178 22.780 1.00 0.00 N ATOM 317 CA LYS A 20 0.217 1.351 22.898 1.00 0.00 C ATOM 318 C LYS A 20 0.776 0.946 24.279 1.00 0.00 C ATOM 319 O LYS A 20 0.101 1.043 25.307 1.00 0.00 O ATOM 320 CB LYS A 20 0.575 2.814 22.584 1.00 0.00 C ATOM 321 CG LYS A 20 0.209 3.239 21.154 1.00 0.00 C ATOM 322 CD LYS A 20 0.544 4.719 20.920 1.00 0.00 C ATOM 323 CE LYS A 20 0.065 5.217 19.547 1.00 0.00 C ATOM 324 NZ LYS A 20 0.822 4.611 18.420 1.00 0.00 N ATOM 0 H LYS A 20 -1.768 1.926 23.230 1.00 0.00 H new ATOM 0 HA LYS A 20 0.683 0.678 22.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.062 3.466 23.291 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.645 2.959 22.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.750 2.622 20.437 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.854 3.071 20.981 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.084 5.321 21.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.622 4.862 21.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.995 4.989 19.432 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.164 6.302 19.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.458 4.981 17.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.830 4.850 18.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.708 3.578 18.441 1.00 0.00 H new ATOM 338 N GLU A 21 2.025 0.487 24.294 1.00 0.00 N ATOM 339 CA GLU A 21 2.787 0.074 25.468 1.00 0.00 C ATOM 340 C GLU A 21 3.159 1.197 26.451 1.00 0.00 C ATOM 341 O GLU A 21 3.079 2.393 26.153 1.00 0.00 O ATOM 342 CB GLU A 21 4.039 -0.655 24.989 1.00 0.00 C ATOM 343 CG GLU A 21 3.606 -1.973 24.349 1.00 0.00 C ATOM 344 CD GLU A 21 3.560 -1.906 22.820 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.556 -1.375 22.293 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.503 -2.385 22.150 1.00 0.00 O ATOM 0 H GLU A 21 2.564 0.388 23.434 1.00 0.00 H new ATOM 0 HA GLU A 21 2.132 -0.575 26.049 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.584 -0.043 24.270 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.714 -0.841 25.824 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.294 -2.762 24.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.621 -2.247 24.725 1.00 0.00 H new ATOM 353 N GLY A 22 3.604 0.771 27.637 1.00 0.00 N ATOM 354 CA GLY A 22 4.240 1.605 28.666 1.00 0.00 C ATOM 355 C GLY A 22 3.287 2.352 29.601 1.00 0.00 C ATOM 356 O GLY A 22 3.756 3.084 30.472 1.00 0.00 O ATOM 0 H GLY A 22 3.528 -0.206 27.920 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.889 0.971 29.270 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.879 2.336 28.170 1.00 0.00 H new ATOM 360 N HIS A 23 1.974 2.185 29.443 1.00 0.00 N ATOM 361 CA HIS A 23 0.944 2.906 30.191 1.00 0.00 C ATOM 362 C HIS A 23 -0.420 2.172 30.166 1.00 0.00 C ATOM 363 O HIS A 23 -0.585 1.152 29.489 1.00 0.00 O ATOM 364 CB HIS A 23 0.872 4.343 29.634 1.00 0.00 C ATOM 365 CG HIS A 23 0.176 4.467 28.313 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.757 4.342 27.077 1.00 0.00 N ATOM 367 CD2 HIS A 23 -1.153 4.722 28.117 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.202 4.528 26.153 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.384 4.764 26.740 1.00 0.00 N ATOM 0 H HIS A 23 1.586 1.524 28.770 1.00 0.00 H new ATOM 0 HA HIS A 23 1.209 2.948 31.247 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.360 4.975 30.360 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.886 4.731 29.533 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.740 4.144 26.892 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.893 4.866 28.890 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.042 4.492 25.085 1.00 0.00 H new ATOM 377 N ILE A 24 -1.405 2.711 30.893 1.00 0.00 N ATOM 378 CA ILE A 24 -2.799 2.235 30.939 1.00 0.00 C ATOM 379 C ILE A 24 -3.765 3.400 30.695 1.00 0.00 C ATOM 380 O ILE A 24 -3.398 4.555 30.905 1.00 0.00 O ATOM 381 CB ILE A 24 -3.106 1.536 32.288 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.919 2.461 33.513 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.262 0.257 32.421 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.479 1.867 34.813 1.00 0.00 C ATOM 0 H ILE A 24 -1.250 3.523 31.490 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.936 1.499 30.147 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.163 1.271 32.278 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.857 2.668 33.644 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.408 3.415 33.317 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.484 -0.228 33.372 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.500 -0.423 31.603 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.203 0.514 32.383 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.315 2.566 35.633 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.548 1.685 34.699 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.972 0.927 35.031 1.00 0.00 H new ATOM 396 N ALA A 25 -5.013 3.131 30.309 1.00 0.00 N ATOM 397 CA ALA A 25 -5.973 4.184 29.960 1.00 0.00 C ATOM 398 C ALA A 25 -6.221 5.221 31.083 1.00 0.00 C ATOM 399 O ALA A 25 -6.566 6.371 30.802 1.00 0.00 O ATOM 400 CB ALA A 25 -7.276 3.510 29.519 1.00 0.00 C ATOM 0 H ALA A 25 -5.387 2.185 30.229 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.544 4.771 29.148 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.008 4.272 29.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.083 2.876 28.654 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.665 2.902 30.335 1.00 0.00 H new ATOM 406 N LYS A 26 -5.993 4.845 32.348 1.00 0.00 N ATOM 407 CA LYS A 26 -6.065 5.728 33.523 1.00 0.00 C ATOM 408 C LYS A 26 -5.050 6.887 33.480 1.00 0.00 C ATOM 409 O LYS A 26 -5.392 8.014 33.843 1.00 0.00 O ATOM 410 CB LYS A 26 -5.884 4.854 34.778 1.00 0.00 C ATOM 411 CG LYS A 26 -6.354 5.554 36.061 1.00 0.00 C ATOM 412 CD LYS A 26 -6.262 4.599 37.261 1.00 0.00 C ATOM 413 CE LYS A 26 -6.850 5.262 38.514 1.00 0.00 C ATOM 414 NZ LYS A 26 -6.754 4.375 39.703 1.00 0.00 N ATOM 0 H LYS A 26 -5.745 3.886 32.591 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.038 6.218 33.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.440 3.925 34.652 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.833 4.585 34.880 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.743 6.438 36.245 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.382 5.897 35.940 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.800 3.677 37.043 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.222 4.327 37.439 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.323 6.195 38.713 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.894 5.518 38.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.161 4.857 40.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.278 3.495 39.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.756 4.152 39.890 1.00 0.00 H new ATOM 428 N ASN A 27 -3.824 6.620 33.015 1.00 0.00 N ATOM 429 CA ASN A 27 -2.730 7.593 32.881 1.00 0.00 C ATOM 430 C ASN A 27 -2.348 7.913 31.413 1.00 0.00 C ATOM 431 O ASN A 27 -1.458 8.731 31.167 1.00 0.00 O ATOM 432 CB ASN A 27 -1.555 7.141 33.767 1.00 0.00 C ATOM 433 CG ASN A 27 -0.979 5.758 33.468 1.00 0.00 C ATOM 434 OD1 ASN A 27 -0.960 5.281 32.344 1.00 0.00 O ATOM 435 ND2 ASN A 27 -0.496 5.057 34.478 1.00 0.00 N ATOM 0 H ASN A 27 -3.555 5.685 32.710 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.074 8.562 33.244 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.753 7.874 33.673 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.883 7.158 34.806 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.112 4.126 34.315 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.507 5.446 35.421 1.00 0.00 H new ATOM 442 N CYS A 28 -3.059 7.335 30.436 1.00 0.00 N ATOM 443 CA CYS A 28 -3.003 7.668 29.004 1.00 0.00 C ATOM 444 C CYS A 28 -3.203 9.165 28.719 1.00 0.00 C ATOM 445 O CYS A 28 -3.889 9.871 29.467 1.00 0.00 O ATOM 446 CB CYS A 28 -4.072 6.854 28.267 1.00 0.00 C ATOM 447 SG CYS A 28 -4.128 7.101 26.470 1.00 0.00 S ATOM 0 H CYS A 28 -3.722 6.585 30.631 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.003 7.418 28.649 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.903 5.796 28.467 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.048 7.105 28.683 1.00 0.00 H new ATOM 452 N ARG A 29 -2.578 9.658 27.641 1.00 0.00 N ATOM 453 CA ARG A 29 -2.658 11.048 27.157 1.00 0.00 C ATOM 454 C ARG A 29 -3.389 11.182 25.802 1.00 0.00 C ATOM 455 O ARG A 29 -3.566 12.303 25.317 1.00 0.00 O ATOM 456 CB ARG A 29 -1.234 11.637 27.058 1.00 0.00 C ATOM 457 CG ARG A 29 -0.394 11.629 28.355 1.00 0.00 C ATOM 458 CD ARG A 29 -0.891 12.560 29.473 1.00 0.00 C ATOM 459 NE ARG A 29 -2.092 12.034 30.141 1.00 0.00 N ATOM 460 CZ ARG A 29 -2.702 12.513 31.215 1.00 0.00 C ATOM 461 NH1 ARG A 29 -2.262 13.568 31.869 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.791 11.908 31.633 1.00 0.00 N ATOM 0 H ARG A 29 -1.977 9.077 27.056 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.252 11.608 27.879 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.688 11.083 26.294 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.314 12.667 26.709 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.364 10.610 28.741 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.630 11.905 28.105 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.099 12.697 30.209 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.111 13.542 29.055 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.505 11.199 29.727 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.420 14.050 31.553 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.763 13.903 32.692 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.145 11.092 31.133 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.282 12.254 32.457 1.00 0.00 H new ATOM 476 N ALA A 30 -3.815 10.079 25.175 1.00 0.00 N ATOM 477 CA ALA A 30 -4.587 10.088 23.926 1.00 0.00 C ATOM 478 C ALA A 30 -6.078 10.424 24.184 1.00 0.00 C ATOM 479 O ALA A 30 -6.556 10.223 25.309 1.00 0.00 O ATOM 480 CB ALA A 30 -4.417 8.717 23.251 1.00 0.00 C ATOM 0 H ALA A 30 -3.630 9.140 25.527 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.214 10.869 23.263 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.982 8.698 22.319 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.362 8.544 23.039 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.787 7.936 23.915 1.00 0.00 H new ATOM 486 N PRO A 31 -6.832 10.902 23.171 1.00 0.00 N ATOM 487 CA PRO A 31 -8.271 11.122 23.296 1.00 0.00 C ATOM 488 C PRO A 31 -9.007 9.793 23.509 1.00 0.00 C ATOM 489 O PRO A 31 -8.639 8.762 22.941 1.00 0.00 O ATOM 490 CB PRO A 31 -8.703 11.832 22.009 1.00 0.00 C ATOM 491 CG PRO A 31 -7.654 11.389 20.990 1.00 0.00 C ATOM 492 CD PRO A 31 -6.386 11.268 21.832 1.00 0.00 C ATOM 0 HA PRO A 31 -8.517 11.733 24.164 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.708 11.537 21.705 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.712 12.915 22.131 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.920 10.441 20.523 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.538 12.118 20.188 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.716 10.512 21.423 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.835 12.208 21.847 1.00 0.00 H new ATOM 500 N ARG A 32 -10.048 9.825 24.345 1.00 0.00 N ATOM 501 CA ARG A 32 -10.848 8.653 24.719 1.00 0.00 C ATOM 502 C ARG A 32 -12.068 8.487 23.803 1.00 0.00 C ATOM 503 O ARG A 32 -12.724 9.458 23.418 1.00 0.00 O ATOM 504 CB ARG A 32 -11.231 8.726 26.202 1.00 0.00 C ATOM 505 CG ARG A 32 -10.009 8.742 27.138 1.00 0.00 C ATOM 506 CD ARG A 32 -10.440 8.809 28.608 1.00 0.00 C ATOM 507 NE ARG A 32 -9.299 8.570 29.510 1.00 0.00 N ATOM 508 CZ ARG A 32 -9.188 8.997 30.763 1.00 0.00 C ATOM 509 NH1 ARG A 32 -10.160 9.647 31.370 1.00 0.00 N ATOM 510 NH2 ARG A 32 -8.080 8.758 31.430 1.00 0.00 N ATOM 0 H ARG A 32 -10.366 10.685 24.791 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.242 7.758 24.579 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.826 9.623 26.374 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.862 7.873 26.451 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.409 7.848 26.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.377 9.598 26.902 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.874 9.786 28.818 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.217 8.068 28.796 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.521 8.025 29.137 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.032 9.837 30.877 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.040 9.960 32.333 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.316 8.249 30.985 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.984 9.081 32.393 1.00 0.00 H new ATOM 524 N LYS A 33 -12.350 7.232 23.449 1.00 0.00 N ATOM 525 CA LYS A 33 -13.417 6.816 22.520 1.00 0.00 C ATOM 526 C LYS A 33 -14.844 7.182 22.991 1.00 0.00 C ATOM 527 O LYS A 33 -15.072 7.546 24.144 1.00 0.00 O ATOM 528 CB LYS A 33 -13.275 5.296 22.274 1.00 0.00 C ATOM 529 CG LYS A 33 -11.969 4.946 21.539 1.00 0.00 C ATOM 530 CD LYS A 33 -11.804 3.434 21.348 1.00 0.00 C ATOM 531 CE LYS A 33 -10.474 3.165 20.632 1.00 0.00 C ATOM 532 NZ LYS A 33 -10.161 1.714 20.555 1.00 0.00 N ATOM 0 H LYS A 33 -11.822 6.439 23.814 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.289 7.372 21.591 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.305 4.771 23.229 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.125 4.943 21.690 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.958 5.437 20.566 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.121 5.335 22.102 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.821 2.928 22.313 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.634 3.035 20.764 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.515 3.580 19.625 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.670 3.681 21.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.254 1.580 20.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.095 1.322 21.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.914 1.224 20.032 1.00 0.00 H new ATOM 546 N LYS A 34 -15.840 7.012 22.114 1.00 0.00 N ATOM 547 CA LYS A 34 -17.277 7.167 22.429 1.00 0.00 C ATOM 548 C LYS A 34 -17.926 5.878 22.993 1.00 0.00 C ATOM 549 O LYS A 34 -19.147 5.695 22.937 1.00 0.00 O ATOM 550 CB LYS A 34 -18.010 7.702 21.178 1.00 0.00 C ATOM 551 CG LYS A 34 -17.465 9.025 20.607 1.00 0.00 C ATOM 552 CD LYS A 34 -17.521 10.193 21.603 1.00 0.00 C ATOM 553 CE LYS A 34 -17.076 11.489 20.914 1.00 0.00 C ATOM 554 NZ LYS A 34 -17.125 12.652 21.838 1.00 0.00 N ATOM 0 H LYS A 34 -15.672 6.757 21.141 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.373 7.892 23.237 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.963 6.942 20.398 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.063 7.839 21.426 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -16.432 8.877 20.291 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -18.036 9.290 19.717 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.534 10.305 21.988 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -16.876 9.985 22.457 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -16.061 11.369 20.535 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.717 11.681 20.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -16.817 13.508 21.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.098 12.783 22.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -16.494 12.480 22.647 1.00 0.00 H new ATOM 568 N GLY A 35 -17.106 4.961 23.512 1.00 0.00 N ATOM 569 CA GLY A 35 -17.509 3.630 23.975 1.00 0.00 C ATOM 570 C GLY A 35 -16.436 2.879 24.757 1.00 0.00 C ATOM 571 O GLY A 35 -15.330 3.374 24.980 1.00 0.00 O ATOM 0 H GLY A 35 -16.107 5.131 23.626 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.394 3.731 24.603 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.797 3.031 23.111 1.00 0.00 H new ATOM 575 N CYS A 36 -16.799 1.669 25.166 1.00 0.00 N ATOM 576 CA CYS A 36 -16.021 0.757 26.003 1.00 0.00 C ATOM 577 C CYS A 36 -14.702 0.305 25.371 1.00 0.00 C ATOM 578 O CYS A 36 -14.647 -0.010 24.178 1.00 0.00 O ATOM 579 CB CYS A 36 -16.906 -0.450 26.282 1.00 0.00 C ATOM 580 SG CYS A 36 -16.193 -1.750 27.314 1.00 0.00 S ATOM 0 H CYS A 36 -17.702 1.271 24.907 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.735 1.284 26.913 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.821 -0.099 26.759 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.193 -0.891 25.327 1.00 0.00 H new ATOM 585 N TRP A 37 -13.641 0.216 26.175 1.00 0.00 N ATOM 586 CA TRP A 37 -12.353 -0.349 25.760 1.00 0.00 C ATOM 587 C TRP A 37 -12.271 -1.880 25.929 1.00 0.00 C ATOM 588 O TRP A 37 -11.400 -2.513 25.330 1.00 0.00 O ATOM 589 CB TRP A 37 -11.233 0.325 26.558 1.00 0.00 C ATOM 590 CG TRP A 37 -11.194 1.821 26.563 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.330 2.622 25.483 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.996 2.713 27.702 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.220 3.941 25.870 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.018 4.055 27.225 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.821 2.533 29.090 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.880 5.155 28.076 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.714 3.632 29.962 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.753 4.944 29.457 1.00 0.00 C ATOM 0 H TRP A 37 -13.651 0.537 27.143 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.243 -0.154 24.693 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.306 -0.013 27.592 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.280 -0.035 26.171 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.499 2.281 24.472 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.281 4.733 25.231 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.768 1.532 29.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.871 6.158 27.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.601 3.467 31.023 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.685 5.786 30.130 1.00 0.00 H new ATOM 609 N LYS A 38 -13.151 -2.486 26.738 1.00 0.00 N ATOM 610 CA LYS A 38 -13.142 -3.923 27.053 1.00 0.00 C ATOM 611 C LYS A 38 -13.994 -4.769 26.089 1.00 0.00 C ATOM 612 O LYS A 38 -13.569 -5.868 25.722 1.00 0.00 O ATOM 613 CB LYS A 38 -13.530 -4.091 28.537 1.00 0.00 C ATOM 614 CG LYS A 38 -13.670 -5.560 28.971 1.00 0.00 C ATOM 615 CD LYS A 38 -13.450 -5.774 30.476 1.00 0.00 C ATOM 616 CE LYS A 38 -14.345 -4.937 31.400 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.788 -5.245 31.240 1.00 0.00 N ATOM 0 H LYS A 38 -13.906 -1.981 27.202 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.137 -4.318 26.902 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.777 -3.607 29.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.473 -3.575 28.719 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.664 -5.918 28.702 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.953 -6.165 28.417 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.609 -6.828 30.702 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.409 -5.552 30.709 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.054 -5.112 32.436 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.180 -3.879 31.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.299 -4.973 32.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.169 -4.714 30.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.909 -6.264 31.072 1.00 0.00 H new ATOM 631 N CYS A 39 -15.152 -4.269 25.642 1.00 0.00 N ATOM 632 CA CYS A 39 -16.011 -4.960 24.649 1.00 0.00 C ATOM 633 C CYS A 39 -16.279 -4.197 23.340 1.00 0.00 C ATOM 634 O CYS A 39 -16.599 -4.826 22.328 1.00 0.00 O ATOM 635 CB CYS A 39 -17.343 -5.375 25.278 1.00 0.00 C ATOM 636 SG CYS A 39 -18.623 -4.091 25.364 1.00 0.00 S ATOM 0 H CYS A 39 -15.528 -3.373 25.953 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.423 -5.831 24.359 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.741 -6.218 24.713 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.148 -5.733 26.289 1.00 0.00 H new ATOM 641 N GLY A 40 -16.127 -2.865 23.327 1.00 0.00 N ATOM 642 CA GLY A 40 -16.251 -2.023 22.126 1.00 0.00 C ATOM 643 C GLY A 40 -17.623 -1.376 21.898 1.00 0.00 C ATOM 644 O GLY A 40 -17.725 -0.518 21.019 1.00 0.00 O ATOM 0 H GLY A 40 -15.910 -2.331 24.168 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.503 -1.232 22.182 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.008 -2.630 21.254 1.00 0.00 H new ATOM 648 N LYS A 41 -18.674 -1.737 22.648 1.00 0.00 N ATOM 649 CA LYS A 41 -19.996 -1.090 22.514 1.00 0.00 C ATOM 650 C LYS A 41 -20.025 0.334 23.117 1.00 0.00 C ATOM 651 O LYS A 41 -19.213 0.688 23.976 1.00 0.00 O ATOM 652 CB LYS A 41 -21.124 -1.996 23.054 1.00 0.00 C ATOM 653 CG LYS A 41 -21.502 -3.149 22.098 1.00 0.00 C ATOM 654 CD LYS A 41 -20.761 -4.464 22.373 1.00 0.00 C ATOM 655 CE LYS A 41 -21.342 -5.176 23.604 1.00 0.00 C ATOM 656 NZ LYS A 41 -20.433 -6.241 24.085 1.00 0.00 N ATOM 0 H LYS A 41 -18.639 -2.472 23.354 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.183 -0.957 21.448 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.815 -2.416 24.011 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -22.008 -1.387 23.243 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.575 -3.328 22.169 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -21.298 -2.838 21.073 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.835 -5.116 21.503 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -19.702 -4.262 22.531 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -21.511 -4.451 24.400 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.311 -5.607 23.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.979 -6.949 24.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -19.972 -6.698 23.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.709 -5.825 24.705 1.00 0.00 H new ATOM 670 N GLU A 42 -20.945 1.171 22.631 1.00 0.00 N ATOM 671 CA GLU A 42 -20.989 2.615 22.902 1.00 0.00 C ATOM 672 C GLU A 42 -21.455 3.007 24.320 1.00 0.00 C ATOM 673 O GLU A 42 -22.069 2.222 25.049 1.00 0.00 O ATOM 674 CB GLU A 42 -21.837 3.319 21.823 1.00 0.00 C ATOM 675 CG GLU A 42 -23.332 2.968 21.866 1.00 0.00 C ATOM 676 CD GLU A 42 -24.093 3.673 20.735 1.00 0.00 C ATOM 677 OE1 GLU A 42 -24.204 3.099 19.625 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.593 4.804 20.947 1.00 0.00 O ATOM 0 H GLU A 42 -21.701 0.858 22.022 1.00 0.00 H new ATOM 0 HA GLU A 42 -19.955 2.957 22.858 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.725 4.397 21.936 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.443 3.059 20.841 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.459 1.889 21.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.751 3.260 22.829 1.00 0.00 H new ATOM 685 N GLY A 43 -21.169 4.262 24.692 1.00 0.00 N ATOM 686 CA GLY A 43 -21.704 4.959 25.869 1.00 0.00 C ATOM 687 C GLY A 43 -21.075 4.599 27.217 1.00 0.00 C ATOM 688 O GLY A 43 -20.646 5.493 27.948 1.00 0.00 O ATOM 0 H GLY A 43 -20.528 4.846 24.155 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -21.588 6.032 25.713 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -22.774 4.760 25.927 1.00 0.00 H new ATOM 692 N HIS A 44 -21.062 3.318 27.580 1.00 0.00 N ATOM 693 CA HIS A 44 -20.703 2.870 28.928 1.00 0.00 C ATOM 694 C HIS A 44 -19.179 2.859 29.223 1.00 0.00 C ATOM 695 O HIS A 44 -18.342 2.746 28.321 1.00 0.00 O ATOM 696 CB HIS A 44 -21.400 1.524 29.203 1.00 0.00 C ATOM 697 CG HIS A 44 -20.902 0.351 28.403 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.515 -0.211 27.312 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.806 -0.414 28.682 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.798 -1.289 26.944 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.739 -1.458 27.748 1.00 0.00 N ATOM 0 H HIS A 44 -21.301 2.556 26.945 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.069 3.611 29.639 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.290 1.290 30.262 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.466 1.643 29.012 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.364 0.128 26.860 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.107 -0.244 29.488 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -21.043 -1.932 26.112 1.00 0.00 H new ATOM 709 N GLN A 45 -18.824 2.955 30.511 1.00 0.00 N ATOM 710 CA GLN A 45 -17.456 2.768 31.009 1.00 0.00 C ATOM 711 C GLN A 45 -17.210 1.288 31.335 1.00 0.00 C ATOM 712 O GLN A 45 -18.107 0.587 31.811 1.00 0.00 O ATOM 713 CB GLN A 45 -17.213 3.627 32.264 1.00 0.00 C ATOM 714 CG GLN A 45 -17.131 5.137 31.966 1.00 0.00 C ATOM 715 CD GLN A 45 -16.702 5.966 33.186 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.713 5.516 34.326 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.293 7.208 33.021 1.00 0.00 N ATOM 0 H GLN A 45 -19.493 3.169 31.250 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.761 3.083 30.231 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.016 3.448 32.979 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.286 3.307 32.740 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.424 5.304 31.153 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.103 5.487 31.619 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.270 7.617 32.087 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.000 7.760 33.827 1.00 0.00 H new ATOM 726 N MET A 46 -15.983 0.805 31.119 1.00 0.00 N ATOM 727 CA MET A 46 -15.678 -0.629 31.183 1.00 0.00 C ATOM 728 C MET A 46 -15.749 -1.270 32.588 1.00 0.00 C ATOM 729 O MET A 46 -15.699 -2.494 32.694 1.00 0.00 O ATOM 730 CB MET A 46 -14.357 -0.912 30.456 1.00 0.00 C ATOM 731 CG MET A 46 -13.125 -0.296 31.114 1.00 0.00 C ATOM 732 SD MET A 46 -11.576 -1.022 30.531 1.00 0.00 S ATOM 733 CE MET A 46 -10.436 -0.230 31.694 1.00 0.00 C ATOM 0 H MET A 46 -15.178 1.391 30.896 1.00 0.00 H new ATOM 0 HA MET A 46 -16.490 -1.134 30.660 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.217 -1.991 30.391 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.432 -0.539 29.435 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.113 0.776 30.919 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.195 -0.423 32.194 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.409 -0.446 31.401 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.597 0.848 31.684 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.615 -0.615 32.698 1.00 0.00 H new ATOM 743 N LYS A 47 -15.906 -0.488 33.664 1.00 0.00 N ATOM 744 CA LYS A 47 -16.227 -1.002 35.012 1.00 0.00 C ATOM 745 C LYS A 47 -17.728 -1.286 35.229 1.00 0.00 C ATOM 746 O LYS A 47 -18.075 -2.133 36.054 1.00 0.00 O ATOM 747 CB LYS A 47 -15.697 -0.062 36.110 1.00 0.00 C ATOM 748 CG LYS A 47 -16.012 1.425 35.899 1.00 0.00 C ATOM 749 CD LYS A 47 -15.668 2.260 37.138 1.00 0.00 C ATOM 750 CE LYS A 47 -16.016 3.733 36.889 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.436 4.627 37.925 1.00 0.00 N ATOM 0 H LYS A 47 -15.814 0.527 33.629 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.717 -1.962 35.084 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.115 -0.374 37.067 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.616 -0.183 36.180 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.451 1.798 35.042 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.070 1.543 35.663 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.219 1.888 38.002 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.607 2.162 37.370 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.649 4.031 35.907 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.099 3.852 36.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.950 5.531 37.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.519 4.176 38.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.433 4.800 37.712 1.00 0.00 H new ATOM 765 N ASP A 48 -18.620 -0.613 34.493 1.00 0.00 N ATOM 766 CA ASP A 48 -20.059 -0.925 34.469 1.00 0.00 C ATOM 767 C ASP A 48 -20.347 -2.149 33.574 1.00 0.00 C ATOM 768 O ASP A 48 -21.303 -2.891 33.797 1.00 0.00 O ATOM 769 CB ASP A 48 -20.826 0.314 33.979 1.00 0.00 C ATOM 770 CG ASP A 48 -22.350 0.122 34.054 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.891 0.053 35.184 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.004 0.072 32.985 1.00 0.00 O ATOM 0 H ASP A 48 -18.364 0.170 33.892 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.392 -1.181 35.475 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.540 1.177 34.580 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.539 0.533 32.950 1.00 0.00 H new ATOM 777 N CYS A 49 -19.475 -2.378 32.590 1.00 0.00 N ATOM 778 CA CYS A 49 -19.470 -3.531 31.691 1.00 0.00 C ATOM 779 C CYS A 49 -19.139 -4.856 32.398 1.00 0.00 C ATOM 780 O CYS A 49 -18.095 -4.979 33.053 1.00 0.00 O ATOM 781 CB CYS A 49 -18.442 -3.243 30.607 1.00 0.00 C ATOM 782 SG CYS A 49 -18.269 -4.523 29.357 1.00 0.00 S ATOM 0 H CYS A 49 -18.714 -1.729 32.389 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.472 -3.662 31.282 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.710 -2.309 30.113 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.473 -3.086 31.080 1.00 0.00 H new ATOM 787 N THR A 50 -20.008 -5.864 32.232 1.00 0.00 N ATOM 788 CA THR A 50 -19.943 -7.166 32.926 1.00 0.00 C ATOM 789 C THR A 50 -19.000 -8.168 32.256 1.00 0.00 C ATOM 790 O THR A 50 -18.364 -8.960 32.949 1.00 0.00 O ATOM 791 CB THR A 50 -21.358 -7.763 33.031 1.00 0.00 C ATOM 792 OG1 THR A 50 -22.233 -6.779 33.544 1.00 0.00 O ATOM 793 CG2 THR A 50 -21.428 -8.971 33.969 1.00 0.00 C ATOM 0 H THR A 50 -20.800 -5.797 31.593 1.00 0.00 H new ATOM 0 HA THR A 50 -19.533 -6.976 33.918 1.00 0.00 H new ATOM 0 HB THR A 50 -21.639 -8.089 32.029 1.00 0.00 H new ATOM 0 HG1 THR A 50 -23.138 -7.150 33.613 1.00 0.00 H new ATOM 0 HG21 THR A 50 -22.450 -9.348 34.002 1.00 0.00 H new ATOM 0 HG22 THR A 50 -20.764 -9.754 33.603 1.00 0.00 H new ATOM 0 HG23 THR A 50 -21.119 -8.672 34.971 1.00 0.00 H new ATOM 801 N GLU A 51 -18.911 -8.153 30.925 1.00 0.00 N ATOM 802 CA GLU A 51 -18.188 -9.164 30.138 1.00 0.00 C ATOM 803 C GLU A 51 -16.663 -8.937 30.109 1.00 0.00 C ATOM 804 O GLU A 51 -16.183 -7.813 30.269 1.00 0.00 O ATOM 805 CB GLU A 51 -18.792 -9.290 28.727 1.00 0.00 C ATOM 806 CG GLU A 51 -18.699 -8.022 27.868 1.00 0.00 C ATOM 807 CD GLU A 51 -19.413 -8.218 26.524 1.00 0.00 C ATOM 808 OE1 GLU A 51 -18.798 -8.753 25.573 1.00 0.00 O ATOM 809 OE2 GLU A 51 -20.597 -7.823 26.394 1.00 0.00 O ATOM 0 H GLU A 51 -19.344 -7.429 30.351 1.00 0.00 H new ATOM 0 HA GLU A 51 -18.322 -10.119 30.646 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -18.289 -10.103 28.204 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -19.841 -9.572 28.821 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -19.144 -7.183 28.402 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -17.653 -7.771 27.695 1.00 0.00 H new ATOM 816 N ARG A 52 -15.896 -10.016 29.908 1.00 0.00 N ATOM 817 CA ARG A 52 -14.424 -10.010 29.862 1.00 0.00 C ATOM 818 C ARG A 52 -13.856 -9.855 28.437 1.00 0.00 C ATOM 819 O ARG A 52 -14.584 -9.941 27.445 1.00 0.00 O ATOM 820 CB ARG A 52 -13.884 -11.286 30.540 1.00 0.00 C ATOM 821 CG ARG A 52 -14.278 -12.595 29.831 1.00 0.00 C ATOM 822 CD ARG A 52 -13.449 -13.766 30.372 1.00 0.00 C ATOM 823 NE ARG A 52 -13.845 -15.045 29.756 1.00 0.00 N ATOM 824 CZ ARG A 52 -13.433 -15.534 28.591 1.00 0.00 C ATOM 825 NH1 ARG A 52 -12.639 -14.867 27.778 1.00 0.00 N ATOM 826 NH2 ARG A 52 -13.828 -16.733 28.220 1.00 0.00 N ATOM 0 H ARG A 52 -16.292 -10.946 29.769 1.00 0.00 H new ATOM 0 HA ARG A 52 -14.085 -9.130 30.408 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -12.797 -11.226 30.588 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -14.247 -11.319 31.567 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -15.339 -12.792 29.981 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -14.121 -12.496 28.757 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -12.392 -13.582 30.181 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -13.571 -13.830 31.453 1.00 0.00 H new ATOM 0 HE ARG A 52 -14.507 -15.617 30.281 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -12.315 -13.934 28.033 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -12.349 -15.283 26.893 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -14.444 -17.277 28.824 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -13.518 -17.119 27.328 1.00 0.00 H new ATOM 840 N GLN A 53 -12.536 -9.667 28.339 1.00 0.00 N ATOM 841 CA GLN A 53 -11.789 -9.745 27.075 1.00 0.00 C ATOM 842 C GLN A 53 -11.595 -11.222 26.668 1.00 0.00 C ATOM 843 O GLN A 53 -11.719 -12.128 27.499 1.00 0.00 O ATOM 844 CB GLN A 53 -10.429 -9.025 27.201 1.00 0.00 C ATOM 845 CG GLN A 53 -10.571 -7.529 27.543 1.00 0.00 C ATOM 846 CD GLN A 53 -9.249 -6.752 27.558 1.00 0.00 C ATOM 847 OE1 GLN A 53 -8.217 -7.178 27.055 1.00 0.00 O ATOM 848 NE2 GLN A 53 -9.231 -5.569 28.134 1.00 0.00 N ATOM 0 H GLN A 53 -11.947 -9.454 29.144 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.362 -9.242 26.296 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.835 -9.514 27.973 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -9.881 -9.128 26.264 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.242 -7.066 26.819 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -11.044 -7.436 28.521 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.080 -5.196 28.559 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.368 -5.025 28.155 1.00 0.00 H new ATOM 857 N ALA A 54 -11.272 -11.473 25.393 1.00 0.00 N ATOM 858 CA ALA A 54 -11.117 -12.818 24.824 1.00 0.00 C ATOM 859 C ALA A 54 -10.155 -12.844 23.617 1.00 0.00 C ATOM 860 O ALA A 54 -9.900 -11.812 22.988 1.00 0.00 O ATOM 861 CB ALA A 54 -12.510 -13.348 24.442 1.00 0.00 C ATOM 0 H ALA A 54 -11.108 -10.730 24.713 1.00 0.00 H new ATOM 0 HA ALA A 54 -10.664 -13.466 25.575 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -12.415 -14.347 24.017 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -13.140 -13.390 25.331 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -12.963 -12.683 23.707 1.00 0.00 H new ATOM 867 N ASN A 55 -9.640 -14.039 23.299 1.00 0.00 N ATOM 868 CA ASN A 55 -8.726 -14.326 22.181 1.00 0.00 C ATOM 869 C ASN A 55 -9.387 -15.274 21.156 1.00 0.00 C ATOM 870 O ASN A 55 -9.888 -14.774 20.124 1.00 0.00 O ATOM 871 CB ASN A 55 -7.404 -14.870 22.776 1.00 0.00 C ATOM 872 CG ASN A 55 -6.345 -15.238 21.746 1.00 0.00 C ATOM 873 OD1 ASN A 55 -5.331 -14.573 21.598 1.00 0.00 O ATOM 874 ND2 ASN A 55 -6.545 -16.304 21.011 1.00 0.00 N ATOM 875 OXT ASN A 55 -9.394 -16.506 21.387 1.00 0.00 O ATOM 0 H ASN A 55 -9.859 -14.875 23.841 1.00 0.00 H new ATOM 0 HA ASN A 55 -8.497 -13.422 21.617 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -6.990 -14.121 23.451 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -7.628 -15.751 23.377 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -5.853 -16.580 20.314 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -7.392 -16.858 21.136 1.00 0.00 H new TER 882 ASN A 55 HETATM 883 ZN ZN A 101 -3.346 4.992 25.641 1.00 0.00 ZN HETATM 884 ZN ZN A 102 -18.149 -3.085 27.458 1.00 0.00 ZN HETATM 885 C9 1HF A 103 -8.864 2.337 35.027 1.00 0.00 C HETATM 886 C10 1HF A 103 -9.404 3.588 35.222 1.00 0.00 C HETATM 887 C13 1HF A 103 -9.425 5.824 32.572 1.00 0.00 C HETATM 888 C6 1HF A 103 -5.796 -1.055 31.610 1.00 0.00 C HETATM 889 C4 1HF A 103 -5.139 -3.080 33.098 1.00 0.00 C HETATM 890 C3 1HF A 103 -4.256 -4.168 33.159 1.00 0.00 C HETATM 891 N1 1HF A 103 -7.085 -0.679 33.621 1.00 0.00 N HETATM 892 C2 1HF A 103 -3.325 -4.396 32.130 1.00 0.00 C HETATM 893 C 1HF A 103 -4.163 -2.491 30.985 1.00 0.00 C HETATM 894 C1 1HF A 103 -3.279 -3.552 31.017 1.00 0.00 C HETATM 895 C5 1HF A 103 -5.062 -2.240 31.990 1.00 0.00 C HETATM 896 N 1HF A 103 -6.696 -0.353 32.221 1.00 0.00 N HETATM 897 C7 1HF A 103 -7.745 0.277 34.173 1.00 0.00 C HETATM 898 C8 1HF A 103 -5.259 -0.615 30.292 1.00 0.00 C HETATM 899 O 1HF A 103 -5.500 0.355 29.589 1.00 0.00 O HETATM 900 N2 1HF A 103 -4.308 -1.508 29.995 1.00 0.00 N HETATM 901 S 1HF A 103 -8.213 1.829 33.498 1.00 0.00 S HETATM 902 C11 1HF A 103 -9.528 4.590 34.329 1.00 0.00 C HETATM 903 C12 1HF A 103 -8.742 1.289 36.031 1.00 0.00 C HETATM 904 O1 1HF A 103 -9.083 1.309 37.196 1.00 0.00 O HETATM 905 N3 1HF A 103 -8.153 0.241 35.479 1.00 0.00 N HETATM 906 O2 1HF A 103 -9.121 4.559 33.017 1.00 0.00 O HETATM 907 C14 1HF A 103 -10.019 6.603 33.527 1.00 0.00 C HETATM 908 C15 1HF A 103 -10.081 5.789 34.695 1.00 0.00 C HETATM 909 S1 1HF A 103 -4.299 -5.265 34.575 1.00 0.00 S HETATM 910 O3 1HF A 103 -3.914 -6.583 34.048 1.00 0.00 O HETATM 911 O4 1HF A 103 -3.297 -4.696 35.492 1.00 0.00 O HETATM 912 O5 1HF A 103 -5.673 -5.182 35.102 1.00 0.00 O HETATM 0 H9 1HF A 103 -9.778 3.794 36.225 1.00 0.00 H new HETATM 0 H8 1HF A 103 -8.001 -0.602 36.032 1.00 0.00 H new HETATM 0 H7 1HF A 103 -2.572 -3.724 30.205 1.00 0.00 H new HETATM 0 H6 1HF A 103 -2.635 -5.237 32.201 1.00 0.00 H new HETATM 0 H4 1HF A 103 -5.863 -2.898 33.893 1.00 0.00 H new HETATM 0 H2 1HF A 103 -3.253 -5.240 36.306 1.00 0.00 H new HETATM 0 H12 1HF A 103 -9.214 6.171 31.561 1.00 0.00 H new HETATM 0 H11 1HF A 103 -10.370 7.629 33.418 1.00 0.00 H new HETATM 0 H10 1HF A 103 -10.483 6.062 35.671 1.00 0.00 H new HETATM 0 H1 1HF A 103 -3.750 -1.477 29.142 1.00 0.00 H new HETATM 922 C9 1HF A 104 -12.608 2.593 35.087 1.00 0.00 C HETATM 923 C10 1HF A 104 -12.240 1.578 35.940 1.00 0.00 C HETATM 924 C13 1HF A 104 -12.396 -1.667 34.741 1.00 0.00 C HETATM 925 C6 1HF A 104 -14.050 4.128 29.771 1.00 0.00 C HETATM 926 C4 1HF A 104 -14.079 6.713 29.944 1.00 0.00 C HETATM 927 C3 1HF A 104 -14.137 7.875 29.168 1.00 0.00 C HETATM 928 N1 1HF A 104 -13.795 4.579 32.116 1.00 0.00 N HETATM 929 C2 1HF A 104 -14.122 7.800 27.766 1.00 0.00 C HETATM 930 C 1HF A 104 -14.119 5.422 27.915 1.00 0.00 C HETATM 931 C1 1HF A 104 -14.069 6.558 27.127 1.00 0.00 C HETATM 932 C5 1HF A 104 -14.084 5.486 29.286 1.00 0.00 C HETATM 933 N 1HF A 104 -13.982 3.645 30.971 1.00 0.00 N HETATM 934 C7 1HF A 104 -13.359 3.998 33.172 1.00 0.00 C HETATM 935 C8 1HF A 104 -14.127 3.235 28.583 1.00 0.00 C HETATM 936 O 1HF A 104 -14.175 2.019 28.493 1.00 0.00 O HETATM 937 N2 1HF A 104 -14.158 4.067 27.528 1.00 0.00 N HETATM 938 S 1HF A 104 -12.932 2.318 33.403 1.00 0.00 S HETATM 939 C11 1HF A 104 -12.150 0.262 35.664 1.00 0.00 C HETATM 940 C12 1HF A 104 -12.813 3.989 35.444 1.00 0.00 C HETATM 941 O1 1HF A 104 -12.720 4.518 36.533 1.00 0.00 O HETATM 942 N3 1HF A 104 -13.199 4.648 34.365 1.00 0.00 N HETATM 943 O2 1HF A 104 -12.457 -0.325 34.463 1.00 0.00 O HETATM 944 C14 1HF A 104 -12.016 -1.926 36.032 1.00 0.00 C HETATM 945 C15 1HF A 104 -11.858 -0.646 36.645 1.00 0.00 C HETATM 946 S1 1HF A 104 -14.225 9.445 30.016 1.00 0.00 S HETATM 947 O3 1HF A 104 -14.634 10.434 29.007 1.00 0.00 O HETATM 948 O4 1HF A 104 -15.204 9.192 31.088 1.00 0.00 O HETATM 949 O5 1HF A 104 -12.853 9.630 30.513 1.00 0.00 O HETATM 0 H9 1HF A 104 -11.992 1.873 36.960 1.00 0.00 H new HETATM 0 H8 1HF A 104 -13.379 5.650 34.423 1.00 0.00 H new HETATM 0 H7 1HF A 104 -13.991 6.487 26.042 1.00 0.00 H new HETATM 0 H6 1HF A 104 -14.152 8.714 27.173 1.00 0.00 H new HETATM 0 H4 1HF A 104 -14.031 6.766 31.032 1.00 0.00 H new HETATM 0 H2 1HF A 104 -15.324 10.006 31.620 1.00 0.00 H new HETATM 0 H12 1HF A 104 -12.625 -2.445 34.012 1.00 0.00 H new HETATM 0 H11 1HF A 104 -11.866 -2.902 36.493 1.00 0.00 H new HETATM 0 H10 1HF A 104 -11.567 -0.437 37.674 1.00 0.00 H new HETATM 0 H1 1HF A 104 -14.204 3.754 26.558 1.00 0.00 H new