USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 388 hydrogens (5 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 41 THR OG1 : rot -142:sc= 0.38 USER MOD Set 1.2: A 49 THR OG1 : rot -170:sc= 0.359 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.109 (180deg=-0.109) USER MOD Single : A 2 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.5!) USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00495 USER MOD Single : A 12 THR OG1 : rot -31:sc= 0.0962 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.271 K(o=-0.27,f=-1.2) USER MOD Single : A 21 HIS : no HD1:sc= -0.0423 X(o=-0.042,f=-0.29) USER MOD Single : A 24 SER OG : rot 87:sc= 0.904 USER MOD Single : A 26 HIS : no HE2:sc= 0.0369 K(o=0.037,f=-2.9!) USER MOD Single : A 36 SER OG : rot -143:sc= 0.0362 USER MOD Single : A 37 ASN : amide:sc= 1.18 K(o=1.2,f=-9.2!) USER MOD Single : A 39 GLN : amide:sc= -0.653 X(o=-0.65,f=-0.4) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -17.472 -1.767 0.788 1.00 0.00 N HETATM 2 CA PCA A 1 -17.115 -1.471 -0.581 1.00 0.00 C HETATM 3 CB PCA A 1 -18.453 -1.113 -1.241 1.00 0.00 C HETATM 4 CG PCA A 1 -19.443 -1.963 -0.433 1.00 0.00 C HETATM 5 CD PCA A 1 -18.757 -2.084 0.916 1.00 0.00 C HETATM 6 OE PCA A 1 -19.327 -2.422 1.949 1.00 0.00 O HETATM 7 C PCA A 1 -16.098 -0.336 -0.695 1.00 0.00 C HETATM 8 O PCA A 1 -15.627 -0.038 -1.789 1.00 0.00 O HETATM 0 H2 PCA A 1 -18.164 -2.543 0.806 1.00 0.00 H new HETATM 0 HA PCA A 1 -16.620 -2.313 -1.064 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -18.673 -0.048 -1.166 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -18.467 -1.367 -2.301 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -20.417 -1.481 -0.350 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -19.608 -2.938 -0.892 1.00 0.00 H new ATOM 14 N ASN A 2 -15.760 0.296 0.435 1.00 0.00 N ATOM 15 CA ASN A 2 -14.798 1.389 0.474 1.00 0.00 C ATOM 16 C ASN A 2 -13.365 0.853 0.519 1.00 0.00 C ATOM 17 O ASN A 2 -12.419 1.607 0.743 1.00 0.00 O ATOM 18 CB ASN A 2 -15.117 2.287 1.676 1.00 0.00 C ATOM 19 CG ASN A 2 -14.406 3.633 1.605 1.00 0.00 C ATOM 20 OD1 ASN A 2 -13.924 4.050 0.555 1.00 0.00 O ATOM 21 ND2 ASN A 2 -14.339 4.330 2.733 1.00 0.00 N ATOM 0 H ASN A 2 -16.150 0.059 1.347 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.876 1.985 -0.435 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -16.193 2.451 1.727 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -14.828 1.775 2.594 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.877 5.239 2.744 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -14.749 3.956 3.589 1.00 0.00 H new ATOM 28 N CYS A 3 -13.197 -0.456 0.300 1.00 0.00 N ATOM 29 CA CYS A 3 -11.892 -1.101 0.312 1.00 0.00 C ATOM 30 C CYS A 3 -11.869 -2.275 -0.670 1.00 0.00 C ATOM 31 O CYS A 3 -12.088 -3.422 -0.279 1.00 0.00 O ATOM 32 CB CYS A 3 -11.570 -1.565 1.734 1.00 0.00 C ATOM 33 SG CYS A 3 -12.927 -2.367 2.629 1.00 0.00 S ATOM 0 H CYS A 3 -13.969 -1.095 0.109 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.130 -0.389 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.730 -2.258 1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.239 -0.702 2.311 1.00 0.00 H new ATOM 38 N PRO A 4 -11.598 -1.996 -1.952 1.00 0.00 N ATOM 39 CA PRO A 4 -11.482 -2.995 -3.001 1.00 0.00 C ATOM 40 C PRO A 4 -10.148 -3.736 -2.904 1.00 0.00 C ATOM 41 O PRO A 4 -9.315 -3.433 -2.048 1.00 0.00 O ATOM 42 CB PRO A 4 -11.572 -2.199 -4.303 1.00 0.00 C ATOM 43 CG PRO A 4 -10.925 -0.865 -3.926 1.00 0.00 C ATOM 44 CD PRO A 4 -11.390 -0.663 -2.489 1.00 0.00 C ATOM 0 HA PRO A 4 -12.257 -3.759 -2.931 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.040 -2.692 -5.117 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -12.604 -2.071 -4.629 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -9.838 -0.907 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.256 -0.056 -4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.644 -0.119 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.310 -0.079 -2.454 1.00 0.00 H new ATOM 52 N THR A 5 -9.946 -4.715 -3.789 1.00 0.00 N ATOM 53 CA THR A 5 -8.714 -5.485 -3.858 1.00 0.00 C ATOM 54 C THR A 5 -8.065 -5.269 -5.221 1.00 0.00 C ATOM 55 O THR A 5 -8.760 -5.265 -6.238 1.00 0.00 O ATOM 56 CB THR A 5 -9.017 -6.973 -3.638 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.762 -7.147 -2.455 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.724 -7.776 -3.529 1.00 0.00 C ATOM 0 H THR A 5 -10.642 -4.993 -4.481 1.00 0.00 H new ATOM 0 HA THR A 5 -8.028 -5.154 -3.079 1.00 0.00 H new ATOM 0 HB THR A 5 -9.592 -7.329 -4.493 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.951 -8.100 -2.325 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.961 -8.828 -3.373 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.149 -7.666 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.137 -7.408 -2.687 1.00 0.00 H new ATOM 66 N ARG A 6 -6.739 -5.091 -5.255 1.00 0.00 N ATOM 67 CA ARG A 6 -6.000 -4.912 -6.501 1.00 0.00 C ATOM 68 C ARG A 6 -4.650 -5.615 -6.438 1.00 0.00 C ATOM 69 O ARG A 6 -4.043 -5.696 -5.372 1.00 0.00 O ATOM 70 CB ARG A 6 -5.791 -3.423 -6.796 1.00 0.00 C ATOM 71 CG ARG A 6 -7.119 -2.666 -6.898 1.00 0.00 C ATOM 72 CD ARG A 6 -6.876 -1.236 -7.374 1.00 0.00 C ATOM 73 NE ARG A 6 -8.129 -0.476 -7.433 1.00 0.00 N ATOM 74 CZ ARG A 6 -8.205 0.815 -7.775 1.00 0.00 C ATOM 75 NH1 ARG A 6 -7.107 1.501 -8.083 1.00 0.00 N ATOM 76 NH2 ARG A 6 -9.386 1.426 -7.808 1.00 0.00 N ATOM 0 H ARG A 6 -6.154 -5.068 -4.420 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.590 -5.355 -7.304 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.181 -2.980 -6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.238 -3.312 -7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.786 -3.179 -7.591 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.615 -2.655 -5.927 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.178 -0.739 -6.700 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.411 -1.252 -8.360 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.995 -0.961 -7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.196 1.043 -8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.176 2.485 -8.342 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.234 0.910 -7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.444 2.410 -8.069 1.00 0.00 H new ATOM 90 N ARG A 7 -4.188 -6.117 -7.586 1.00 0.00 N ATOM 91 CA ARG A 7 -2.911 -6.810 -7.739 1.00 0.00 C ATOM 92 C ARG A 7 -2.287 -6.416 -9.077 1.00 0.00 C ATOM 93 O ARG A 7 -2.973 -5.885 -9.949 1.00 0.00 O ATOM 94 CB ARG A 7 -3.127 -8.329 -7.708 1.00 0.00 C ATOM 95 CG ARG A 7 -3.606 -8.899 -6.367 1.00 0.00 C ATOM 96 CD ARG A 7 -2.488 -8.952 -5.320 1.00 0.00 C ATOM 97 NE ARG A 7 -2.209 -7.631 -4.750 1.00 0.00 N ATOM 98 CZ ARG A 7 -1.088 -7.296 -4.104 1.00 0.00 C ATOM 99 NH1 ARG A 7 -0.108 -8.177 -3.921 1.00 0.00 N ATOM 100 NH2 ARG A 7 -0.940 -6.064 -3.631 1.00 0.00 N ATOM 0 H ARG A 7 -4.710 -6.049 -8.460 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.249 -6.529 -6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.855 -8.591 -8.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.191 -8.818 -7.977 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.426 -8.289 -5.988 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.002 -9.903 -6.523 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.770 -9.639 -4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.581 -9.349 -5.777 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.925 -6.912 -4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.204 -9.128 -4.277 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.740 -7.901 -3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.681 -5.375 -3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.085 -5.806 -3.138 1.00 0.00 H new ATOM 114 N GLY A 8 -0.988 -6.674 -9.238 1.00 0.00 N ATOM 115 CA GLY A 8 -0.290 -6.427 -10.493 1.00 0.00 C ATOM 116 C GLY A 8 -0.118 -4.944 -10.809 1.00 0.00 C ATOM 117 O GLY A 8 0.163 -4.588 -11.950 1.00 0.00 O ATOM 0 H GLY A 8 -0.395 -7.059 -8.503 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.692 -6.899 -10.453 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.839 -6.903 -11.305 1.00 0.00 H new ATOM 121 N LEU A 9 -0.285 -4.067 -9.810 1.00 0.00 N ATOM 122 CA LEU A 9 -0.188 -2.629 -10.014 1.00 0.00 C ATOM 123 C LEU A 9 1.195 -2.229 -10.527 1.00 0.00 C ATOM 124 O LEU A 9 1.321 -1.229 -11.226 1.00 0.00 O ATOM 125 CB LEU A 9 -0.493 -1.919 -8.687 1.00 0.00 C ATOM 126 CG LEU A 9 -1.932 -2.167 -8.226 1.00 0.00 C ATOM 127 CD1 LEU A 9 -2.126 -1.578 -6.832 1.00 0.00 C ATOM 128 CD2 LEU A 9 -2.941 -1.512 -9.173 1.00 0.00 C ATOM 0 H LEU A 9 -0.489 -4.339 -8.848 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.913 -2.330 -10.771 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.199 -2.268 -7.921 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.328 -0.848 -8.802 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.101 -3.244 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.150 -1.754 -6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.434 -2.053 -6.137 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.933 -0.506 -6.860 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.953 -1.707 -8.818 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.767 -0.436 -9.202 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.822 -1.926 -10.174 1.00 0.00 H new ATOM 140 N CYS A 10 2.227 -3.004 -10.183 1.00 0.00 N ATOM 141 CA CYS A 10 3.591 -2.728 -10.611 1.00 0.00 C ATOM 142 C CYS A 10 3.860 -3.225 -12.035 1.00 0.00 C ATOM 143 O CYS A 10 4.996 -3.157 -12.502 1.00 0.00 O ATOM 144 CB CYS A 10 4.570 -3.358 -9.615 1.00 0.00 C ATOM 145 SG CYS A 10 4.538 -2.639 -7.954 1.00 0.00 S ATOM 0 H CYS A 10 2.136 -3.837 -9.601 1.00 0.00 H new ATOM 0 HA CYS A 10 3.734 -1.648 -10.628 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.352 -4.423 -9.538 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.580 -3.268 -10.015 1.00 0.00 H new ATOM 150 N VAL A 11 2.829 -3.722 -12.727 1.00 0.00 N ATOM 151 CA VAL A 11 2.974 -4.284 -14.067 1.00 0.00 C ATOM 152 C VAL A 11 2.100 -3.544 -15.085 1.00 0.00 C ATOM 153 O VAL A 11 2.286 -3.713 -16.291 1.00 0.00 O ATOM 154 CB VAL A 11 2.629 -5.782 -14.021 1.00 0.00 C ATOM 155 CG1 VAL A 11 2.901 -6.464 -15.362 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.482 -6.487 -12.969 1.00 0.00 C ATOM 0 H VAL A 11 1.873 -3.744 -12.371 1.00 0.00 H new ATOM 0 HA VAL A 11 4.007 -4.161 -14.394 1.00 0.00 H new ATOM 0 HB VAL A 11 1.568 -5.855 -13.780 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.645 -7.521 -15.291 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.295 -5.996 -16.138 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.956 -6.362 -15.615 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.229 -7.547 -12.946 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.537 -6.371 -13.219 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.290 -6.047 -11.990 1.00 0.00 H new ATOM 166 N THR A 12 1.149 -2.724 -14.626 1.00 0.00 N ATOM 167 CA THR A 12 0.234 -2.029 -15.526 1.00 0.00 C ATOM 168 C THR A 12 0.218 -0.520 -15.295 1.00 0.00 C ATOM 169 O THR A 12 -0.254 0.225 -16.151 1.00 0.00 O ATOM 170 CB THR A 12 -1.166 -2.632 -15.374 1.00 0.00 C ATOM 171 OG1 THR A 12 -2.008 -2.156 -16.402 1.00 0.00 O ATOM 172 CG2 THR A 12 -1.794 -2.295 -14.019 1.00 0.00 C ATOM 0 H THR A 12 0.996 -2.528 -13.637 1.00 0.00 H new ATOM 0 HA THR A 12 0.585 -2.169 -16.549 1.00 0.00 H new ATOM 0 HB THR A 12 -1.060 -3.715 -15.439 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.732 -1.251 -16.658 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.786 -2.743 -13.956 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.167 -2.688 -13.219 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.878 -1.213 -13.916 1.00 0.00 H new ATOM 180 N SER A 13 0.729 -0.069 -14.145 1.00 0.00 N ATOM 181 CA SER A 13 0.760 1.346 -13.805 1.00 0.00 C ATOM 182 C SER A 13 2.056 1.757 -13.110 1.00 0.00 C ATOM 183 O SER A 13 2.393 2.940 -13.080 1.00 0.00 O ATOM 184 CB SER A 13 -0.406 1.629 -12.869 1.00 0.00 C ATOM 185 OG SER A 13 -1.628 1.600 -13.577 1.00 0.00 O ATOM 0 H SER A 13 1.130 -0.676 -13.430 1.00 0.00 H new ATOM 0 HA SER A 13 0.692 1.918 -14.730 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.425 0.889 -12.069 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.274 2.604 -12.399 1.00 0.00 H new ATOM 0 HG SER A 13 -2.368 1.782 -12.960 1.00 0.00 H new ATOM 191 N GLY A 14 2.792 0.791 -12.554 1.00 0.00 N ATOM 192 CA GLY A 14 4.061 1.036 -11.890 1.00 0.00 C ATOM 193 C GLY A 14 3.876 1.283 -10.396 1.00 0.00 C ATOM 194 O GLY A 14 2.767 1.190 -9.868 1.00 0.00 O ATOM 0 H GLY A 14 2.515 -0.191 -12.556 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.721 0.181 -12.039 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.549 1.898 -12.344 1.00 0.00 H new ATOM 198 N LEU A 15 4.978 1.601 -9.715 1.00 0.00 N ATOM 199 CA LEU A 15 4.993 1.788 -8.273 1.00 0.00 C ATOM 200 C LEU A 15 4.036 2.894 -7.829 1.00 0.00 C ATOM 201 O LEU A 15 3.539 2.856 -6.705 1.00 0.00 O ATOM 202 CB LEU A 15 6.434 2.118 -7.865 1.00 0.00 C ATOM 203 CG LEU A 15 6.565 2.456 -6.380 1.00 0.00 C ATOM 204 CD1 LEU A 15 6.128 1.292 -5.495 1.00 0.00 C ATOM 205 CD2 LEU A 15 8.023 2.788 -6.061 1.00 0.00 C ATOM 0 H LEU A 15 5.888 1.736 -10.156 1.00 0.00 H new ATOM 0 HA LEU A 15 4.652 0.876 -7.783 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.077 1.269 -8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.791 2.960 -8.458 1.00 0.00 H new ATOM 0 HG LEU A 15 5.918 3.309 -6.176 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.236 1.571 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.085 1.050 -5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.750 0.422 -5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.118 3.029 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.651 1.929 -6.295 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.340 3.643 -6.658 1.00 0.00 H new ATOM 217 N THR A 16 3.774 3.876 -8.693 1.00 0.00 N ATOM 218 CA THR A 16 2.913 4.999 -8.343 1.00 0.00 C ATOM 219 C THR A 16 1.504 4.526 -8.000 1.00 0.00 C ATOM 220 O THR A 16 0.872 5.086 -7.107 1.00 0.00 O ATOM 221 CB THR A 16 2.875 5.993 -9.506 1.00 0.00 C ATOM 222 OG1 THR A 16 4.194 6.316 -9.894 1.00 0.00 O ATOM 223 CG2 THR A 16 2.153 7.279 -9.102 1.00 0.00 C ATOM 0 H THR A 16 4.148 3.913 -9.641 1.00 0.00 H new ATOM 0 HA THR A 16 3.321 5.490 -7.460 1.00 0.00 H new ATOM 0 HB THR A 16 2.338 5.529 -10.333 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.169 6.951 -10.640 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.139 7.969 -9.946 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.130 7.045 -8.808 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.674 7.741 -8.264 1.00 0.00 H new ATOM 231 N ALA A 17 1.000 3.501 -8.694 1.00 0.00 N ATOM 232 CA ALA A 17 -0.336 2.993 -8.419 1.00 0.00 C ATOM 233 C ALA A 17 -0.318 2.057 -7.217 1.00 0.00 C ATOM 234 O ALA A 17 -1.313 1.949 -6.501 1.00 0.00 O ATOM 235 CB ALA A 17 -0.858 2.272 -9.658 1.00 0.00 C ATOM 0 H ALA A 17 1.495 3.015 -9.442 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.998 3.825 -8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.859 1.888 -9.461 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.895 2.968 -10.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.194 1.444 -9.904 1.00 0.00 H new ATOM 241 N CYS A 18 0.809 1.376 -6.985 1.00 0.00 N ATOM 242 CA CYS A 18 0.960 0.501 -5.835 1.00 0.00 C ATOM 243 C CYS A 18 1.038 1.340 -4.557 1.00 0.00 C ATOM 244 O CYS A 18 0.604 0.895 -3.496 1.00 0.00 O ATOM 245 CB CYS A 18 2.216 -0.350 -6.039 1.00 0.00 C ATOM 246 SG CYS A 18 2.655 -1.401 -4.632 1.00 0.00 S ATOM 0 H CYS A 18 1.631 1.420 -7.587 1.00 0.00 H new ATOM 0 HA CYS A 18 0.102 -0.164 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.072 -0.982 -6.916 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.055 0.311 -6.257 1.00 0.00 H new ATOM 251 N ARG A 19 1.585 2.559 -4.652 1.00 0.00 N ATOM 252 CA ARG A 19 1.706 3.454 -3.511 1.00 0.00 C ATOM 253 C ARG A 19 0.391 4.172 -3.242 1.00 0.00 C ATOM 254 O ARG A 19 0.065 4.447 -2.088 1.00 0.00 O ATOM 255 CB ARG A 19 2.837 4.445 -3.791 1.00 0.00 C ATOM 256 CG ARG A 19 3.323 5.111 -2.503 1.00 0.00 C ATOM 257 CD ARG A 19 4.517 6.009 -2.814 1.00 0.00 C ATOM 258 NE ARG A 19 5.119 6.547 -1.588 1.00 0.00 N ATOM 259 CZ ARG A 19 6.206 7.324 -1.566 1.00 0.00 C ATOM 260 NH1 ARG A 19 6.811 7.681 -2.698 1.00 0.00 N ATOM 261 NH2 ARG A 19 6.697 7.749 -0.403 1.00 0.00 N ATOM 0 H ARG A 19 1.953 2.944 -5.522 1.00 0.00 H new ATOM 0 HA ARG A 19 1.942 2.881 -2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.667 3.927 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.491 5.207 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.519 5.698 -2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.605 4.353 -1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.265 5.443 -3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.198 6.831 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 19 4.680 6.313 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.445 7.361 -3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.640 8.274 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.243 7.481 0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.527 8.342 -0.386 1.00 0.00 H new ATOM 275 N ASN A 20 -0.367 4.472 -4.298 1.00 0.00 N ATOM 276 CA ASN A 20 -1.667 5.111 -4.150 1.00 0.00 C ATOM 277 C ASN A 20 -2.698 4.117 -3.621 1.00 0.00 C ATOM 278 O ASN A 20 -3.644 4.518 -2.946 1.00 0.00 O ATOM 279 CB ASN A 20 -2.104 5.676 -5.505 1.00 0.00 C ATOM 280 CG ASN A 20 -1.217 6.826 -5.973 1.00 0.00 C ATOM 281 OD1 ASN A 20 -0.385 7.337 -5.226 1.00 0.00 O ATOM 282 ND2 ASN A 20 -1.393 7.240 -7.225 1.00 0.00 N ATOM 0 H ASN A 20 -0.099 4.281 -5.264 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.591 5.924 -3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.085 4.880 -6.250 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.135 6.022 -5.435 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.828 8.005 -7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.093 6.792 -7.817 1.00 0.00 H new ATOM 289 N HIS A 21 -2.525 2.824 -3.918 1.00 0.00 N ATOM 290 CA HIS A 21 -3.438 1.794 -3.438 1.00 0.00 C ATOM 291 C HIS A 21 -3.155 1.455 -1.977 1.00 0.00 C ATOM 292 O HIS A 21 -4.071 1.132 -1.221 1.00 0.00 O ATOM 293 CB HIS A 21 -3.287 0.556 -4.316 1.00 0.00 C ATOM 294 CG HIS A 21 -4.195 -0.573 -3.907 1.00 0.00 C ATOM 295 ND1 HIS A 21 -5.558 -0.629 -4.073 1.00 0.00 N ATOM 296 CD2 HIS A 21 -3.811 -1.739 -3.297 1.00 0.00 C ATOM 297 CE1 HIS A 21 -5.984 -1.810 -3.586 1.00 0.00 C ATOM 298 NE2 HIS A 21 -4.951 -2.526 -3.100 1.00 0.00 N ATOM 0 H HIS A 21 -1.758 2.471 -4.490 1.00 0.00 H new ATOM 0 HA HIS A 21 -4.462 2.162 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.495 0.825 -5.352 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -2.253 0.215 -4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.802 -2.004 -3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -7.013 -2.138 -3.585 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.992 -3.452 -2.675 1.00 0.00 H new ATOM 306 N CYS A 22 -1.885 1.524 -1.568 1.00 0.00 N ATOM 307 CA CYS A 22 -1.509 1.289 -0.184 1.00 0.00 C ATOM 308 C CYS A 22 -1.876 2.472 0.704 1.00 0.00 C ATOM 309 O CYS A 22 -2.126 2.278 1.891 1.00 0.00 O ATOM 310 CB CYS A 22 -0.010 1.004 -0.106 1.00 0.00 C ATOM 311 SG CYS A 22 0.481 -0.608 -0.770 1.00 0.00 S ATOM 0 H CYS A 22 -1.102 1.742 -2.184 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.063 0.425 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.524 1.784 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.305 1.066 0.936 1.00 0.00 H new ATOM 316 N ARG A 23 -1.915 3.695 0.158 1.00 0.00 N ATOM 317 CA ARG A 23 -2.308 4.872 0.932 1.00 0.00 C ATOM 318 C ARG A 23 -3.825 5.004 0.998 1.00 0.00 C ATOM 319 O ARG A 23 -4.346 5.680 1.883 1.00 0.00 O ATOM 320 CB ARG A 23 -1.668 6.125 0.337 1.00 0.00 C ATOM 321 CG ARG A 23 -0.183 6.174 0.699 1.00 0.00 C ATOM 322 CD ARG A 23 0.438 7.447 0.130 1.00 0.00 C ATOM 323 NE ARG A 23 1.801 7.636 0.634 1.00 0.00 N ATOM 324 CZ ARG A 23 2.569 8.689 0.344 1.00 0.00 C ATOM 325 NH1 ARG A 23 2.122 9.658 -0.453 1.00 0.00 N ATOM 326 NH2 ARG A 23 3.792 8.776 0.858 1.00 0.00 N ATOM 0 H ARG A 23 -1.679 3.891 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.949 4.753 1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.787 6.125 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.172 7.015 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.061 6.150 1.782 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.328 5.298 0.301 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.453 7.394 -0.959 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.176 8.307 0.399 1.00 0.00 H new ATOM 0 HE ARG A 23 2.188 6.917 1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.184 9.600 -0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.718 10.458 -0.667 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.141 8.040 1.472 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.381 9.579 0.639 1.00 0.00 H new ATOM 340 N SER A 24 -4.535 4.360 0.071 1.00 0.00 N ATOM 341 CA SER A 24 -5.988 4.287 0.102 1.00 0.00 C ATOM 342 C SER A 24 -6.401 3.042 0.875 1.00 0.00 C ATOM 343 O SER A 24 -5.589 2.141 1.086 1.00 0.00 O ATOM 344 CB SER A 24 -6.551 4.260 -1.320 1.00 0.00 C ATOM 345 OG SER A 24 -6.157 5.424 -2.020 1.00 0.00 O ATOM 0 H SER A 24 -4.114 3.875 -0.722 1.00 0.00 H new ATOM 0 HA SER A 24 -6.391 5.169 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.195 3.373 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.639 4.196 -1.288 1.00 0.00 H new ATOM 0 HG SER A 24 -5.280 5.277 -2.432 1.00 0.00 H new ATOM 351 N CYS A 25 -7.663 2.973 1.302 1.00 0.00 N ATOM 352 CA CYS A 25 -8.132 1.802 2.023 1.00 0.00 C ATOM 353 C CYS A 25 -8.324 0.645 1.048 1.00 0.00 C ATOM 354 O CYS A 25 -8.897 0.816 -0.028 1.00 0.00 O ATOM 355 CB CYS A 25 -9.401 2.135 2.801 1.00 0.00 C ATOM 356 SG CYS A 25 -9.199 3.551 3.914 1.00 0.00 S ATOM 0 H CYS A 25 -8.363 3.702 1.162 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.388 1.491 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -10.207 2.345 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -9.704 1.264 3.382 1.00 0.00 H new ATOM 361 N HIS A 26 -7.842 -0.538 1.432 1.00 0.00 N ATOM 362 CA HIS A 26 -7.876 -1.720 0.587 1.00 0.00 C ATOM 363 C HIS A 26 -8.123 -2.961 1.435 1.00 0.00 C ATOM 364 O HIS A 26 -8.080 -2.901 2.664 1.00 0.00 O ATOM 365 CB HIS A 26 -6.545 -1.817 -0.155 1.00 0.00 C ATOM 366 CG HIS A 26 -5.371 -1.731 0.786 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.558 -0.627 0.962 1.00 0.00 N ATOM 368 CD2 HIS A 26 -4.930 -2.720 1.622 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.638 -0.940 1.892 1.00 0.00 C ATOM 370 NE2 HIS A 26 -3.849 -2.203 2.305 1.00 0.00 N ATOM 0 H HIS A 26 -7.416 -0.698 2.345 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.689 -1.648 -0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.503 -2.758 -0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.480 -1.016 -0.891 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.641 0.265 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.346 -3.711 1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.857 -0.285 2.249 1.00 0.00 H new ATOM 379 N ARG A 27 -8.388 -4.095 0.781 1.00 0.00 N ATOM 380 CA ARG A 27 -8.706 -5.333 1.470 1.00 0.00 C ATOM 381 C ARG A 27 -7.460 -5.945 2.110 1.00 0.00 C ATOM 382 O ARG A 27 -6.381 -5.923 1.519 1.00 0.00 O ATOM 383 CB ARG A 27 -9.362 -6.291 0.478 1.00 0.00 C ATOM 384 CG ARG A 27 -10.100 -7.438 1.174 1.00 0.00 C ATOM 385 CD ARG A 27 -11.213 -6.930 2.089 1.00 0.00 C ATOM 386 NE ARG A 27 -12.127 -6.035 1.368 1.00 0.00 N ATOM 387 CZ ARG A 27 -13.461 -6.068 1.445 1.00 0.00 C ATOM 388 NH1 ARG A 27 -14.084 -6.955 2.216 1.00 0.00 N ATOM 389 NH2 ARG A 27 -14.179 -5.197 0.740 1.00 0.00 N ATOM 0 H ARG A 27 -8.386 -4.173 -0.236 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.403 -5.131 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.063 -5.738 -0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.600 -6.702 -0.184 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.524 -8.105 0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.390 -8.025 1.757 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.770 -7.776 2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.777 -6.402 2.937 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.710 -5.331 0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.543 -7.626 2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.103 -6.964 2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.711 -4.512 0.147 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.197 -5.215 0.793 1.00 0.00 H new ATOM 403 N GLY A 28 -7.618 -6.487 3.320 1.00 0.00 N ATOM 404 CA GLY A 28 -6.545 -7.141 4.059 1.00 0.00 C ATOM 405 C GLY A 28 -6.839 -8.626 4.262 1.00 0.00 C ATOM 406 O GLY A 28 -7.730 -9.181 3.620 1.00 0.00 O ATOM 0 H GLY A 28 -8.509 -6.482 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.605 -7.024 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.419 -6.657 5.027 1.00 0.00 H new ATOM 410 N ASP A 29 -6.081 -9.271 5.153 1.00 0.00 N ATOM 411 CA ASP A 29 -6.192 -10.705 5.393 1.00 0.00 C ATOM 412 C ASP A 29 -7.245 -11.033 6.456 1.00 0.00 C ATOM 413 O ASP A 29 -7.691 -12.175 6.552 1.00 0.00 O ATOM 414 CB ASP A 29 -4.817 -11.229 5.804 1.00 0.00 C ATOM 415 CG ASP A 29 -4.796 -12.751 5.899 1.00 0.00 C ATOM 416 OD1 ASP A 29 -4.977 -13.400 4.845 1.00 0.00 O ATOM 417 OD2 ASP A 29 -4.599 -13.257 7.029 1.00 0.00 O ATOM 0 H ASP A 29 -5.374 -8.810 5.726 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.523 -11.194 4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.071 -10.900 5.080 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.538 -10.801 6.767 1.00 0.00 H new ATOM 422 N VAL A 30 -7.645 -10.034 7.253 1.00 0.00 N ATOM 423 CA VAL A 30 -8.628 -10.217 8.315 1.00 0.00 C ATOM 424 C VAL A 30 -9.658 -9.084 8.334 1.00 0.00 C ATOM 425 O VAL A 30 -10.668 -9.172 9.034 1.00 0.00 O ATOM 426 CB VAL A 30 -7.880 -10.346 9.646 1.00 0.00 C ATOM 427 CG1 VAL A 30 -7.183 -9.036 10.025 1.00 0.00 C ATOM 428 CG2 VAL A 30 -8.810 -10.759 10.785 1.00 0.00 C ATOM 0 H VAL A 30 -7.294 -9.080 7.176 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.199 -11.128 8.137 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.132 -11.126 9.501 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.662 -9.162 10.974 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.465 -8.768 9.250 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.925 -8.244 10.121 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.239 -10.839 11.710 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.593 -10.010 10.905 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.263 -11.723 10.554 1.00 0.00 H new ATOM 438 N GLY A 31 -9.413 -8.017 7.570 1.00 0.00 N ATOM 439 CA GLY A 31 -10.296 -6.863 7.506 1.00 0.00 C ATOM 440 C GLY A 31 -9.695 -5.798 6.597 1.00 0.00 C ATOM 441 O GLY A 31 -8.602 -5.988 6.067 1.00 0.00 O ATOM 0 H GLY A 31 -8.588 -7.935 6.976 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.274 -7.163 7.131 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.449 -6.456 8.505 1.00 0.00 H new ATOM 445 N CYS A 32 -10.392 -4.675 6.413 1.00 0.00 N ATOM 446 CA CYS A 32 -9.889 -3.606 5.566 1.00 0.00 C ATOM 447 C CYS A 32 -8.930 -2.699 6.330 1.00 0.00 C ATOM 448 O CYS A 32 -9.146 -2.391 7.502 1.00 0.00 O ATOM 449 CB CYS A 32 -11.046 -2.823 4.951 1.00 0.00 C ATOM 450 SG CYS A 32 -11.959 -3.783 3.722 1.00 0.00 S ATOM 0 H CYS A 32 -11.300 -4.488 6.839 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.320 -4.052 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.728 -2.509 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -10.659 -1.917 4.485 1.00 0.00 H new ATOM 455 N VAL A 33 -7.865 -2.277 5.643 1.00 0.00 N ATOM 456 CA VAL A 33 -6.798 -1.477 6.231 1.00 0.00 C ATOM 457 C VAL A 33 -6.247 -0.478 5.218 1.00 0.00 C ATOM 458 O VAL A 33 -6.559 -0.547 4.029 1.00 0.00 O ATOM 459 CB VAL A 33 -5.663 -2.387 6.722 1.00 0.00 C ATOM 460 CG1 VAL A 33 -6.146 -3.382 7.778 1.00 0.00 C ATOM 461 CG2 VAL A 33 -5.046 -3.171 5.565 1.00 0.00 C ATOM 0 H VAL A 33 -7.722 -2.485 4.655 1.00 0.00 H new ATOM 0 HA VAL A 33 -7.214 -0.927 7.075 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.915 -1.731 7.166 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.312 -4.006 8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.543 -2.839 8.636 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.928 -4.011 7.354 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.245 -3.807 5.942 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.811 -3.790 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.641 -2.476 4.829 1.00 0.00 H new ATOM 471 N ARG A 34 -5.417 0.453 5.697 1.00 0.00 N ATOM 472 CA ARG A 34 -4.688 1.392 4.854 1.00 0.00 C ATOM 473 C ARG A 34 -3.289 1.563 5.438 1.00 0.00 C ATOM 474 O ARG A 34 -3.110 1.371 6.636 1.00 0.00 O ATOM 475 CB ARG A 34 -5.442 2.716 4.752 1.00 0.00 C ATOM 476 CG ARG A 34 -5.451 3.474 6.083 1.00 0.00 C ATOM 477 CD ARG A 34 -6.325 4.726 5.977 1.00 0.00 C ATOM 478 NE ARG A 34 -5.922 5.558 4.840 1.00 0.00 N ATOM 479 CZ ARG A 34 -6.430 6.762 4.562 1.00 0.00 C ATOM 480 NH1 ARG A 34 -7.363 7.309 5.339 1.00 0.00 N ATOM 481 NH2 ARG A 34 -6.000 7.424 3.493 1.00 0.00 N ATOM 0 H ARG A 34 -5.233 0.573 6.693 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.600 1.011 3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -4.982 3.337 3.984 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -6.468 2.526 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -5.827 2.826 6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.434 3.755 6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.370 4.435 5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.251 5.304 6.898 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.203 5.192 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.700 6.808 6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.740 8.229 5.112 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.287 7.012 2.891 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.383 8.344 3.274 1.00 0.00 H new ATOM 495 N CYS A 35 -2.305 1.920 4.612 1.00 0.00 N ATOM 496 CA CYS A 35 -0.907 1.972 5.022 1.00 0.00 C ATOM 497 C CYS A 35 -0.278 3.329 4.695 1.00 0.00 C ATOM 498 O CYS A 35 -0.962 4.253 4.256 1.00 0.00 O ATOM 499 CB CYS A 35 -0.150 0.847 4.320 1.00 0.00 C ATOM 500 SG CYS A 35 -0.798 -0.831 4.543 1.00 0.00 S ATOM 0 H CYS A 35 -2.459 2.181 3.638 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.848 1.843 6.103 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.129 1.065 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.883 0.862 4.668 1.00 0.00 H new ATOM 505 N SER A 36 1.037 3.445 4.911 1.00 0.00 N ATOM 506 CA SER A 36 1.772 4.692 4.752 1.00 0.00 C ATOM 507 C SER A 36 2.495 4.801 3.411 1.00 0.00 C ATOM 508 O SER A 36 2.518 5.871 2.806 1.00 0.00 O ATOM 509 CB SER A 36 2.784 4.773 5.890 1.00 0.00 C ATOM 510 OG SER A 36 3.652 3.658 5.842 1.00 0.00 O ATOM 0 H SER A 36 1.622 2.663 5.204 1.00 0.00 H new ATOM 0 HA SER A 36 1.060 5.517 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.359 5.696 5.812 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.265 4.800 6.848 1.00 0.00 H new ATOM 0 HG SER A 36 3.858 3.364 6.754 1.00 0.00 H new ATOM 516 N ASN A 37 3.081 3.696 2.943 1.00 0.00 N ATOM 517 CA ASN A 37 3.888 3.663 1.728 1.00 0.00 C ATOM 518 C ASN A 37 3.795 2.287 1.070 1.00 0.00 C ATOM 519 O ASN A 37 3.037 1.429 1.525 1.00 0.00 O ATOM 520 CB ASN A 37 5.341 3.992 2.090 1.00 0.00 C ATOM 521 CG ASN A 37 5.591 5.488 2.199 1.00 0.00 C ATOM 522 OD1 ASN A 37 5.005 6.284 1.467 1.00 0.00 O ATOM 523 ND2 ASN A 37 6.469 5.884 3.113 1.00 0.00 N ATOM 0 H ASN A 37 3.005 2.790 3.405 1.00 0.00 H new ATOM 0 HA ASN A 37 3.516 4.401 1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.593 3.515 3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.004 3.570 1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.676 6.876 3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.936 5.196 3.703 1.00 0.00 H new ATOM 530 N ALA A 38 4.565 2.075 -0.001 1.00 0.00 N ATOM 531 CA ALA A 38 4.545 0.827 -0.748 1.00 0.00 C ATOM 532 C ALA A 38 5.848 0.592 -1.506 1.00 0.00 C ATOM 533 O ALA A 38 6.678 1.494 -1.635 1.00 0.00 O ATOM 534 CB ALA A 38 3.393 0.875 -1.748 1.00 0.00 C ATOM 0 H ALA A 38 5.217 2.767 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 38 4.419 0.009 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.365 -0.055 -2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.452 1.002 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.538 1.713 -2.430 1.00 0.00 H new ATOM 540 N GLN A 39 6.018 -0.638 -2.004 1.00 0.00 N ATOM 541 CA GLN A 39 7.122 -1.018 -2.870 1.00 0.00 C ATOM 542 C GLN A 39 6.683 -2.177 -3.766 1.00 0.00 C ATOM 543 O GLN A 39 5.672 -2.826 -3.500 1.00 0.00 O ATOM 544 CB GLN A 39 8.343 -1.413 -2.037 1.00 0.00 C ATOM 545 CG GLN A 39 8.060 -2.626 -1.150 1.00 0.00 C ATOM 546 CD GLN A 39 9.338 -3.123 -0.483 1.00 0.00 C ATOM 547 OE1 GLN A 39 9.832 -4.199 -0.802 1.00 0.00 O ATOM 548 NE2 GLN A 39 9.884 -2.343 0.447 1.00 0.00 N ATOM 0 H GLN A 39 5.376 -1.406 -1.808 1.00 0.00 H new ATOM 0 HA GLN A 39 7.402 -0.169 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 39 9.179 -1.636 -2.701 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.646 -0.571 -1.415 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.327 -2.361 -0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.623 -3.425 -1.749 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.446 -1.454 0.688 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.740 -2.635 0.919 1.00 0.00 H new ATOM 557 N CYS A 40 7.444 -2.435 -4.829 1.00 0.00 N ATOM 558 CA CYS A 40 7.177 -3.552 -5.721 1.00 0.00 C ATOM 559 C CYS A 40 8.014 -4.754 -5.289 1.00 0.00 C ATOM 560 O CYS A 40 9.164 -4.602 -4.873 1.00 0.00 O ATOM 561 CB CYS A 40 7.446 -3.143 -7.173 1.00 0.00 C ATOM 562 SG CYS A 40 6.386 -1.798 -7.769 1.00 0.00 S ATOM 0 H CYS A 40 8.257 -1.877 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 40 6.127 -3.839 -5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.489 -2.839 -7.267 1.00 0.00 H new ATOM 0 HB3 CYS A 40 7.308 -4.012 -7.816 1.00 0.00 H new ATOM 567 N THR A 41 7.437 -5.953 -5.387 1.00 0.00 N ATOM 568 CA THR A 41 8.066 -7.188 -4.930 1.00 0.00 C ATOM 569 C THR A 41 7.904 -8.298 -5.961 1.00 0.00 C ATOM 570 O THR A 41 7.361 -8.078 -7.042 1.00 0.00 O ATOM 571 CB THR A 41 7.445 -7.602 -3.595 1.00 0.00 C ATOM 572 OG1 THR A 41 6.059 -7.785 -3.770 1.00 0.00 O ATOM 573 CG2 THR A 41 7.681 -6.534 -2.529 1.00 0.00 C ATOM 0 H THR A 41 6.511 -6.093 -5.790 1.00 0.00 H new ATOM 0 HA THR A 41 9.134 -7.015 -4.798 1.00 0.00 H new ATOM 0 HB THR A 41 7.912 -8.530 -3.265 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.584 -7.461 -2.977 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.230 -6.852 -1.589 1.00 0.00 H new ATOM 0 HG22 THR A 41 8.752 -6.392 -2.387 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.229 -5.595 -2.849 1.00 0.00 H new ATOM 581 N GLY A 42 8.374 -9.503 -5.624 1.00 0.00 N ATOM 582 CA GLY A 42 8.303 -10.654 -6.507 1.00 0.00 C ATOM 583 C GLY A 42 9.637 -10.897 -7.206 1.00 0.00 C ATOM 584 O GLY A 42 10.615 -10.194 -6.955 1.00 0.00 O ATOM 0 H GLY A 42 8.815 -9.700 -4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.023 -11.538 -5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.523 -10.497 -7.252 1.00 0.00 H new ATOM 588 N PHE A 43 9.671 -11.898 -8.086 1.00 0.00 N ATOM 589 CA PHE A 43 10.884 -12.286 -8.790 1.00 0.00 C ATOM 590 C PHE A 43 11.347 -11.211 -9.773 1.00 0.00 C ATOM 591 O PHE A 43 12.521 -11.183 -10.140 1.00 0.00 O ATOM 592 CB PHE A 43 10.613 -13.596 -9.535 1.00 0.00 C ATOM 593 CG PHE A 43 11.705 -13.989 -10.505 1.00 0.00 C ATOM 594 CD1 PHE A 43 12.916 -14.515 -10.034 1.00 0.00 C ATOM 595 CD2 PHE A 43 11.507 -13.818 -11.885 1.00 0.00 C ATOM 596 CE1 PHE A 43 13.931 -14.859 -10.938 1.00 0.00 C ATOM 597 CE2 PHE A 43 12.524 -14.157 -12.788 1.00 0.00 C ATOM 598 CZ PHE A 43 13.735 -14.673 -12.314 1.00 0.00 C ATOM 0 H PHE A 43 8.855 -12.460 -8.328 1.00 0.00 H new ATOM 0 HA PHE A 43 11.683 -12.415 -8.060 1.00 0.00 H new ATOM 0 HB2 PHE A 43 10.483 -14.396 -8.806 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.673 -13.505 -10.079 1.00 0.00 H new ATOM 0 HD1 PHE A 43 13.067 -14.655 -8.974 1.00 0.00 H new ATOM 0 HD2 PHE A 43 10.570 -13.425 -12.251 1.00 0.00 H new ATOM 0 HE1 PHE A 43 14.863 -15.267 -10.575 1.00 0.00 H new ATOM 0 HE2 PHE A 43 12.373 -14.020 -13.849 1.00 0.00 H new ATOM 0 HZ PHE A 43 14.521 -14.929 -13.009 1.00 0.00 H new ATOM 608 N LEU A 44 10.443 -10.328 -10.206 1.00 0.00 N ATOM 609 CA LEU A 44 10.772 -9.310 -11.194 1.00 0.00 C ATOM 610 C LEU A 44 10.013 -8.005 -10.929 1.00 0.00 C ATOM 611 O LEU A 44 9.819 -7.198 -11.835 1.00 0.00 O ATOM 612 CB LEU A 44 10.501 -9.881 -12.594 1.00 0.00 C ATOM 613 CG LEU A 44 11.237 -9.143 -13.715 1.00 0.00 C ATOM 614 CD1 LEU A 44 12.756 -9.252 -13.565 1.00 0.00 C ATOM 615 CD2 LEU A 44 10.849 -9.772 -15.051 1.00 0.00 C ATOM 0 H LEU A 44 9.476 -10.302 -9.883 1.00 0.00 H new ATOM 0 HA LEU A 44 11.829 -9.052 -11.123 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.792 -10.931 -12.611 1.00 0.00 H new ATOM 0 HB3 LEU A 44 9.429 -9.844 -12.790 1.00 0.00 H new ATOM 0 HG LEU A 44 10.956 -8.091 -13.666 1.00 0.00 H new ATOM 0 HD11 LEU A 44 13.242 -8.715 -14.380 1.00 0.00 H new ATOM 0 HD12 LEU A 44 13.060 -8.818 -12.613 1.00 0.00 H new ATOM 0 HD13 LEU A 44 13.050 -10.301 -13.595 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.366 -9.256 -15.860 1.00 0.00 H new ATOM 0 HD22 LEU A 44 11.131 -10.825 -15.053 1.00 0.00 H new ATOM 0 HD23 LEU A 44 9.772 -9.685 -15.195 1.00 0.00 H new ATOM 627 N GLY A 45 9.577 -7.787 -9.683 1.00 0.00 N ATOM 628 CA GLY A 45 8.839 -6.586 -9.318 1.00 0.00 C ATOM 629 C GLY A 45 7.393 -6.633 -9.807 1.00 0.00 C ATOM 630 O GLY A 45 6.735 -5.597 -9.879 1.00 0.00 O ATOM 0 H GLY A 45 9.727 -8.435 -8.910 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.852 -6.468 -8.235 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.336 -5.713 -9.740 1.00 0.00 H new ATOM 634 N THR A 46 6.897 -7.827 -10.148 1.00 0.00 N ATOM 635 CA THR A 46 5.565 -8.013 -10.709 1.00 0.00 C ATOM 636 C THR A 46 4.461 -8.039 -9.647 1.00 0.00 C ATOM 637 O THR A 46 3.304 -8.311 -9.970 1.00 0.00 O ATOM 638 CB THR A 46 5.529 -9.288 -11.552 1.00 0.00 C ATOM 639 OG1 THR A 46 6.001 -10.372 -10.782 1.00 0.00 O ATOM 640 CG2 THR A 46 6.417 -9.132 -12.787 1.00 0.00 C ATOM 0 H THR A 46 7.418 -8.697 -10.039 1.00 0.00 H new ATOM 0 HA THR A 46 5.362 -7.147 -11.339 1.00 0.00 H new ATOM 0 HB THR A 46 4.502 -9.471 -11.869 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.977 -11.191 -11.320 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.382 -10.047 -13.378 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.059 -8.297 -13.389 1.00 0.00 H new ATOM 0 HG23 THR A 46 7.444 -8.941 -12.475 1.00 0.00 H new ATOM 648 N THR A 47 4.797 -7.761 -8.385 1.00 0.00 N ATOM 649 CA THR A 47 3.836 -7.778 -7.285 1.00 0.00 C ATOM 650 C THR A 47 3.891 -6.452 -6.523 1.00 0.00 C ATOM 651 O THR A 47 4.889 -5.739 -6.586 1.00 0.00 O ATOM 652 CB THR A 47 4.126 -8.979 -6.377 1.00 0.00 C ATOM 653 OG1 THR A 47 4.087 -10.162 -7.138 1.00 0.00 O ATOM 654 CG2 THR A 47 3.103 -9.108 -5.250 1.00 0.00 C ATOM 0 H THR A 47 5.745 -7.518 -8.099 1.00 0.00 H new ATOM 0 HA THR A 47 2.823 -7.887 -7.672 1.00 0.00 H new ATOM 0 HB THR A 47 5.111 -8.821 -5.938 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.274 -10.930 -6.559 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.349 -9.972 -4.633 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.122 -8.207 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.108 -9.237 -5.675 1.00 0.00 H new ATOM 662 N CYS A 48 2.813 -6.122 -5.804 1.00 0.00 N ATOM 663 CA CYS A 48 2.721 -4.901 -5.014 1.00 0.00 C ATOM 664 C CYS A 48 2.612 -5.247 -3.528 1.00 0.00 C ATOM 665 O CYS A 48 1.890 -6.172 -3.157 1.00 0.00 O ATOM 666 CB CYS A 48 1.514 -4.087 -5.487 1.00 0.00 C ATOM 667 SG CYS A 48 1.080 -2.675 -4.442 1.00 0.00 S ATOM 0 H CYS A 48 1.976 -6.703 -5.757 1.00 0.00 H new ATOM 0 HA CYS A 48 3.620 -4.300 -5.150 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.713 -3.725 -6.496 1.00 0.00 H new ATOM 0 HB3 CYS A 48 0.651 -4.750 -5.551 1.00 0.00 H new ATOM 672 N THR A 49 3.324 -4.500 -2.682 1.00 0.00 N ATOM 673 CA THR A 49 3.323 -4.696 -1.234 1.00 0.00 C ATOM 674 C THR A 49 3.332 -3.345 -0.525 1.00 0.00 C ATOM 675 O THR A 49 3.926 -2.386 -1.016 1.00 0.00 O ATOM 676 CB THR A 49 4.546 -5.532 -0.840 1.00 0.00 C ATOM 677 OG1 THR A 49 4.431 -6.825 -1.393 1.00 0.00 O ATOM 678 CG2 THR A 49 4.662 -5.685 0.675 1.00 0.00 C ATOM 0 H THR A 49 3.924 -3.734 -2.988 1.00 0.00 H new ATOM 0 HA THR A 49 2.421 -5.228 -0.932 1.00 0.00 H new ATOM 0 HB THR A 49 5.428 -5.015 -1.217 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.125 -7.405 -1.016 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.541 -6.284 0.914 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.758 -4.701 1.134 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.770 -6.180 1.060 1.00 0.00 H new ATOM 686 N CYS A 50 2.669 -3.269 0.634 1.00 0.00 N ATOM 687 CA CYS A 50 2.554 -2.036 1.398 1.00 0.00 C ATOM 688 C CYS A 50 3.574 -1.988 2.536 1.00 0.00 C ATOM 689 O CYS A 50 4.164 -3.005 2.899 1.00 0.00 O ATOM 690 CB CYS A 50 1.123 -1.883 1.913 1.00 0.00 C ATOM 691 SG CYS A 50 -0.162 -1.942 0.632 1.00 0.00 S ATOM 0 H CYS A 50 2.199 -4.066 1.064 1.00 0.00 H new ATOM 0 HA CYS A 50 2.778 -1.194 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.928 -2.672 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.043 -0.934 2.444 1.00 0.00 H new ATOM 696 N ILE A 51 3.774 -0.792 3.098 1.00 0.00 N ATOM 697 CA ILE A 51 4.736 -0.537 4.162 1.00 0.00 C ATOM 698 C ILE A 51 4.002 -0.192 5.456 1.00 0.00 C ATOM 699 O ILE A 51 2.943 0.430 5.424 1.00 0.00 O ATOM 700 CB ILE A 51 5.661 0.604 3.724 1.00 0.00 C ATOM 701 CG1 ILE A 51 6.438 0.253 2.446 1.00 0.00 C ATOM 702 CG2 ILE A 51 6.632 0.993 4.837 1.00 0.00 C ATOM 703 CD1 ILE A 51 7.373 -0.942 2.627 1.00 0.00 C ATOM 0 H ILE A 51 3.257 0.041 2.816 1.00 0.00 H new ATOM 0 HA ILE A 51 5.337 -1.426 4.351 1.00 0.00 H new ATOM 0 HB ILE A 51 5.021 1.459 3.507 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.731 0.037 1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 51 7.020 1.119 2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 51 7.273 1.805 4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 51 6.070 1.320 5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 51 7.246 0.132 5.101 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.894 -1.142 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 51 8.101 -0.719 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 51 6.792 -1.819 2.913 1.00 0.00 H new ATOM 715 N ASN A 52 4.563 -0.595 6.600 1.00 0.00 N ATOM 716 CA ASN A 52 3.946 -0.356 7.899 1.00 0.00 C ATOM 717 C ASN A 52 4.126 1.102 8.334 1.00 0.00 C ATOM 718 O ASN A 52 5.068 1.765 7.894 1.00 0.00 O ATOM 719 CB ASN A 52 4.563 -1.317 8.920 1.00 0.00 C ATOM 720 CG ASN A 52 4.257 -2.777 8.610 1.00 0.00 C ATOM 721 OD1 ASN A 52 3.444 -3.095 7.744 1.00 0.00 O ATOM 722 ND2 ASN A 52 4.912 -3.683 9.326 1.00 0.00 N ATOM 0 H ASN A 52 5.452 -1.093 6.647 1.00 0.00 H new ATOM 0 HA ASN A 52 2.873 -0.538 7.832 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.643 -1.173 8.942 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.188 -1.074 9.914 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.747 -4.677 9.165 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.580 -3.385 10.037 1.00 0.00 H new ATOM 729 N PRO A 53 3.244 1.619 9.197 1.00 0.00 N ATOM 730 CA PRO A 53 2.100 0.927 9.774 1.00 0.00 C ATOM 731 C PRO A 53 0.961 0.782 8.765 1.00 0.00 C ATOM 732 O PRO A 53 0.948 1.440 7.727 1.00 0.00 O ATOM 733 CB PRO A 53 1.665 1.805 10.944 1.00 0.00 C ATOM 734 CG PRO A 53 2.013 3.208 10.458 1.00 0.00 C ATOM 735 CD PRO A 53 3.317 2.980 9.694 1.00 0.00 C ATOM 0 HA PRO A 53 2.359 -0.086 10.081 1.00 0.00 H new ATOM 0 HB2 PRO A 53 0.600 1.702 11.154 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.197 1.551 11.861 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.234 3.620 9.817 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.145 3.903 11.287 1.00 0.00 H new ATOM 0 HD2 PRO A 53 3.421 3.692 8.875 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.181 3.114 10.345 1.00 0.00 H new ATOM 743 N CYS A 54 0.004 -0.091 9.088 1.00 0.00 N ATOM 744 CA CYS A 54 -1.174 -0.334 8.272 1.00 0.00 C ATOM 745 C CYS A 54 -2.420 -0.398 9.159 1.00 0.00 C ATOM 746 O CYS A 54 -2.991 -1.475 9.340 1.00 0.00 O ATOM 747 CB CYS A 54 -0.994 -1.635 7.492 1.00 0.00 C ATOM 748 SG CYS A 54 0.213 -1.604 6.143 1.00 0.00 S ATOM 0 H CYS A 54 0.032 -0.654 9.938 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.303 0.484 7.563 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.702 -2.416 8.194 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.961 -1.922 7.079 1.00 0.00 H new ATOM 753 N PRO A 55 -2.851 0.738 9.722 1.00 0.00 N ATOM 754 CA PRO A 55 -4.029 0.825 10.573 1.00 0.00 C ATOM 755 C PRO A 55 -5.308 0.468 9.814 1.00 0.00 C ATOM 756 O PRO A 55 -5.336 0.460 8.583 1.00 0.00 O ATOM 757 CB PRO A 55 -4.062 2.272 11.064 1.00 0.00 C ATOM 758 CG PRO A 55 -3.328 3.035 9.964 1.00 0.00 C ATOM 759 CD PRO A 55 -2.238 2.045 9.567 1.00 0.00 C ATOM 0 HA PRO A 55 -3.976 0.115 11.398 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.084 2.631 11.189 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.566 2.381 12.028 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.984 3.277 9.128 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.913 3.975 10.327 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.909 2.209 8.541 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.359 2.148 10.203 1.00 0.00 H new ATOM 767 N ARG A 56 -6.376 0.163 10.559 1.00 0.00 N ATOM 768 CA ARG A 56 -7.647 -0.252 9.985 1.00 0.00 C ATOM 769 C ARG A 56 -8.393 0.924 9.361 1.00 0.00 C ATOM 770 O ARG A 56 -8.122 2.081 9.678 1.00 0.00 O ATOM 771 CB ARG A 56 -8.508 -0.936 11.050 1.00 0.00 C ATOM 772 CG ARG A 56 -7.811 -2.199 11.565 1.00 0.00 C ATOM 773 CD ARG A 56 -8.704 -2.949 12.550 1.00 0.00 C ATOM 774 NE ARG A 56 -8.959 -2.161 13.762 1.00 0.00 N ATOM 775 CZ ARG A 56 -9.751 -2.564 14.757 1.00 0.00 C ATOM 776 NH1 ARG A 56 -10.362 -3.746 14.703 1.00 0.00 N ATOM 777 NH2 ARG A 56 -9.935 -1.781 15.817 1.00 0.00 N ATOM 0 H ARG A 56 -6.377 0.199 11.578 1.00 0.00 H new ATOM 0 HA ARG A 56 -7.439 -0.965 9.187 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -8.689 -0.249 11.877 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -9.480 -1.194 10.631 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.561 -2.849 10.727 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.873 -1.930 12.050 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.651 -3.193 12.069 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.232 -3.893 12.823 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.504 -1.252 13.848 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.227 -4.354 13.895 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.965 -4.044 15.470 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -9.471 -0.874 15.868 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.540 -2.088 16.579 1.00 0.00 H new ATOM 791 N CYS A 57 -9.336 0.615 8.470 1.00 0.00 N ATOM 792 CA CYS A 57 -10.161 1.601 7.788 1.00 0.00 C ATOM 793 C CYS A 57 -11.550 1.019 7.526 1.00 0.00 C ATOM 794 O CYS A 57 -12.521 1.579 8.081 1.00 0.00 O ATOM 795 CB CYS A 57 -9.482 2.005 6.480 1.00 0.00 C ATOM 796 SG CYS A 57 -10.455 3.146 5.464 1.00 0.00 S ATOM 797 OXT CYS A 57 -11.634 0.020 6.779 1.00 0.00 O ATOM 0 H CYS A 57 -9.548 -0.346 8.200 1.00 0.00 H new ATOM 0 HA CYS A 57 -10.276 2.487 8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.522 2.468 6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -9.272 1.107 5.899 1.00 0.00 H new TER 802 CYS A 57