USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 149:sc= 1.02 (180deg=0.104) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.921 F(o=-1.8!,f=-0.92) USER MOD Single : A 7 SER OG : rot -49:sc= 0.00387 USER MOD Single : A 11 GLN : amide:sc= -2.75 X(o=-2.7,f=-2.9) USER MOD Single : A 12 GLN : amide:sc= -2.87! C(o=-2.9!,f=-13!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.39 K(o=-1.4,f=-3.2!) USER MOD Single : A 32 TYR OH : rot 120:sc= -0.0151 USER MOD Single : A 35 LYS NZ :NH3+ 158:sc= 0.349 (180deg=-0.0656) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.448 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.717 -4.374 3.029 1.00 0.00 N ATOM 2 CA CYS A 1 -11.386 -3.709 3.064 1.00 0.00 C ATOM 3 C CYS A 1 -10.953 -3.288 1.661 1.00 0.00 C ATOM 4 O CYS A 1 -11.776 -3.186 0.752 1.00 0.00 O ATOM 5 CB CYS A 1 -10.345 -4.666 3.670 1.00 0.00 C ATOM 6 SG CYS A 1 -11.019 -6.182 4.430 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.772 -5.082 3.789 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.464 -3.663 3.163 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.847 -4.843 2.110 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.460 -2.814 3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.643 -4.954 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.776 -4.124 4.425 1.00 0.00 H new ATOM 11 N VAL A 2 -9.656 -3.053 1.492 1.00 0.00 N ATOM 12 CA VAL A 2 -9.114 -2.651 0.199 1.00 0.00 C ATOM 13 C VAL A 2 -8.616 -3.858 -0.574 1.00 0.00 C ATOM 14 O VAL A 2 -8.399 -4.927 -0.003 1.00 0.00 O ATOM 15 CB VAL A 2 -7.962 -1.638 0.357 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.628 -0.993 -0.977 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.316 -0.580 1.391 1.00 0.00 C ATOM 0 H VAL A 2 -8.961 -3.134 2.234 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.924 -2.174 -0.353 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.080 -2.176 0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.813 -0.282 -0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.326 -1.762 -1.687 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.506 -0.471 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.490 0.125 1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.213 -0.047 1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.499 -1.058 2.353 1.00 0.00 H new ATOM 27 N ARG A 3 -8.455 -3.690 -1.878 1.00 0.00 N ATOM 28 CA ARG A 3 -8.002 -4.778 -2.724 1.00 0.00 C ATOM 29 C ARG A 3 -6.490 -4.963 -2.619 1.00 0.00 C ATOM 30 O ARG A 3 -5.847 -4.412 -1.726 1.00 0.00 O ATOM 31 CB ARG A 3 -8.401 -4.531 -4.180 1.00 0.00 C ATOM 32 CG ARG A 3 -9.835 -4.051 -4.350 1.00 0.00 C ATOM 33 CD ARG A 3 -10.774 -5.205 -4.662 1.00 0.00 C ATOM 34 NE ARG A 3 -12.155 -4.757 -4.824 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.592 -4.064 -5.872 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.762 -3.738 -6.854 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.865 -3.697 -5.941 1.00 0.00 N ATOM 0 H ARG A 3 -8.631 -2.814 -2.369 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.484 -5.692 -2.377 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.726 -3.791 -4.612 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.267 -5.453 -4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.163 -3.550 -3.439 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.881 -3.315 -5.153 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.445 -5.704 -5.574 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.723 -5.941 -3.860 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.824 -4.989 -4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.782 -4.019 -6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.103 -3.207 -7.655 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.509 -3.946 -5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.200 -3.166 -6.745 1.00 0.00 H new ATOM 51 N LEU A 4 -5.931 -5.746 -3.536 1.00 0.00 N ATOM 52 CA LEU A 4 -4.504 -6.015 -3.551 1.00 0.00 C ATOM 53 C LEU A 4 -3.703 -4.779 -3.948 1.00 0.00 C ATOM 54 O LEU A 4 -2.522 -4.667 -3.622 1.00 0.00 O ATOM 55 CB LEU A 4 -4.207 -7.158 -4.516 1.00 0.00 C ATOM 56 CG LEU A 4 -2.909 -7.903 -4.235 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.171 -9.141 -3.390 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.209 -8.275 -5.534 1.00 0.00 C ATOM 0 H LEU A 4 -6.452 -6.207 -4.282 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.204 -6.296 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.033 -7.868 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.170 -6.760 -5.530 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.251 -7.240 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.230 -9.658 -3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.620 -8.846 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.851 -9.807 -3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.284 -8.806 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.861 -8.916 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.980 -7.370 -6.096 1.00 0.00 H new ATOM 70 N HIS A 5 -4.344 -3.853 -4.652 1.00 0.00 N ATOM 71 CA HIS A 5 -3.678 -2.638 -5.083 1.00 0.00 C ATOM 72 C HIS A 5 -4.679 -1.512 -5.331 1.00 0.00 C ATOM 73 O HIS A 5 -4.554 -0.756 -6.295 1.00 0.00 O ATOM 74 CB HIS A 5 -2.837 -2.892 -6.343 1.00 0.00 C ATOM 75 CG HIS A 5 -3.195 -4.151 -7.074 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.402 -4.693 -7.368 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -2.254 -5.013 -7.595 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -4.168 -5.860 -8.053 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -2.864 -6.030 -8.178 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.322 -3.924 -4.934 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.012 -2.327 -4.278 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.952 -2.046 -7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.785 -2.934 -6.062 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.184 -4.878 -7.536 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.927 -6.530 -8.429 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.406 -6.813 -8.645 1.00 0.00 H new ATOM 88 N GLU A 6 -5.666 -1.397 -4.448 1.00 0.00 N ATOM 89 CA GLU A 6 -6.677 -0.353 -4.568 1.00 0.00 C ATOM 90 C GLU A 6 -6.437 0.745 -3.536 1.00 0.00 C ATOM 91 O GLU A 6 -5.735 0.535 -2.546 1.00 0.00 O ATOM 92 CB GLU A 6 -8.078 -0.943 -4.396 1.00 0.00 C ATOM 93 CG GLU A 6 -9.187 -0.031 -4.891 1.00 0.00 C ATOM 94 CD GLU A 6 -9.934 0.649 -3.761 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.250 -0.035 -2.763 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.204 1.863 -3.870 1.00 0.00 O ATOM 0 H GLU A 6 -5.787 -2.012 -3.644 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.602 0.084 -5.564 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.132 -1.891 -4.932 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.244 -1.163 -3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.762 0.728 -5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.890 -0.612 -5.488 1.00 0.00 H new ATOM 103 N SER A 7 -7.016 1.917 -3.776 1.00 0.00 N ATOM 104 CA SER A 7 -6.857 3.049 -2.869 1.00 0.00 C ATOM 105 C SER A 7 -7.817 2.952 -1.688 1.00 0.00 C ATOM 106 O SER A 7 -8.918 2.411 -1.809 1.00 0.00 O ATOM 107 CB SER A 7 -7.086 4.363 -3.618 1.00 0.00 C ATOM 108 OG SER A 7 -5.872 4.866 -4.151 1.00 0.00 O ATOM 0 H SER A 7 -7.599 2.108 -4.591 1.00 0.00 H new ATOM 0 HA SER A 7 -5.838 3.026 -2.483 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.803 4.205 -4.424 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.522 5.099 -2.943 1.00 0.00 H new ATOM 0 HG SER A 7 -5.184 4.866 -3.453 1.00 0.00 H new ATOM 114 N CYS A 8 -7.392 3.482 -0.545 1.00 0.00 N ATOM 115 CA CYS A 8 -8.213 3.463 0.665 1.00 0.00 C ATOM 116 C CYS A 8 -8.674 4.871 1.044 1.00 0.00 C ATOM 117 O CYS A 8 -9.586 5.031 1.853 1.00 0.00 O ATOM 118 CB CYS A 8 -7.431 2.840 1.825 1.00 0.00 C ATOM 119 SG CYS A 8 -6.023 3.844 2.401 1.00 0.00 S ATOM 0 H CYS A 8 -6.483 3.931 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.097 2.859 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.112 2.676 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.063 1.862 1.516 1.00 0.00 H new ATOM 124 N LEU A 9 -8.031 5.880 0.449 1.00 0.00 N ATOM 125 CA LEU A 9 -8.350 7.292 0.701 1.00 0.00 C ATOM 126 C LEU A 9 -8.965 7.516 2.083 1.00 0.00 C ATOM 127 O LEU A 9 -10.174 7.375 2.266 1.00 0.00 O ATOM 128 CB LEU A 9 -9.300 7.815 -0.375 1.00 0.00 C ATOM 129 CG LEU A 9 -10.455 6.878 -0.729 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.677 7.675 -1.158 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.037 5.909 -1.824 1.00 0.00 C ATOM 0 H LEU A 9 -7.274 5.743 -0.221 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.410 7.842 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.713 8.767 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.725 8.016 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.716 6.302 0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.489 6.991 -1.406 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.989 8.329 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.430 8.277 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.871 5.249 -2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.749 6.468 -2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.191 5.314 -1.480 1.00 0.00 H new ATOM 143 N GLY A 10 -8.123 7.868 3.049 1.00 0.00 N ATOM 144 CA GLY A 10 -8.599 8.110 4.399 1.00 0.00 C ATOM 145 C GLY A 10 -7.783 7.374 5.446 1.00 0.00 C ATOM 146 O GLY A 10 -7.800 7.737 6.622 1.00 0.00 O ATOM 0 H GLY A 10 -7.118 7.990 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.568 9.180 4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.642 7.802 4.473 1.00 0.00 H new ATOM 150 N GLN A 11 -7.071 6.333 5.020 1.00 0.00 N ATOM 151 CA GLN A 11 -6.247 5.539 5.928 1.00 0.00 C ATOM 152 C GLN A 11 -7.103 4.759 6.927 1.00 0.00 C ATOM 153 O GLN A 11 -6.579 4.148 7.858 1.00 0.00 O ATOM 154 CB GLN A 11 -5.263 6.435 6.682 1.00 0.00 C ATOM 155 CG GLN A 11 -4.692 7.565 5.839 1.00 0.00 C ATOM 156 CD GLN A 11 -5.311 8.909 6.166 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.802 9.611 5.284 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.291 9.274 7.444 1.00 0.00 N ATOM 0 H GLN A 11 -7.048 6.019 4.050 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.692 4.823 5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.766 6.860 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.442 5.823 7.056 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.614 7.619 5.993 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.853 7.343 4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.873 8.660 8.143 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.694 10.168 7.725 1.00 0.00 H new ATOM 167 N GLN A 12 -8.419 4.771 6.724 1.00 0.00 N ATOM 168 CA GLN A 12 -9.333 4.052 7.608 1.00 0.00 C ATOM 169 C GLN A 12 -9.664 2.674 7.039 1.00 0.00 C ATOM 170 O GLN A 12 -10.062 1.769 7.772 1.00 0.00 O ATOM 171 CB GLN A 12 -10.629 4.847 7.845 1.00 0.00 C ATOM 172 CG GLN A 12 -10.810 6.050 6.929 1.00 0.00 C ATOM 173 CD GLN A 12 -11.194 5.655 5.517 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.437 4.978 4.820 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.376 6.079 5.084 1.00 0.00 N ATOM 0 H GLN A 12 -8.874 5.268 5.959 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.829 3.928 8.566 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.479 4.177 7.716 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.646 5.189 8.880 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.579 6.703 7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.884 6.624 6.903 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.972 6.638 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.687 5.846 4.141 1.00 0.00 H new ATOM 184 N VAL A 13 -9.503 2.525 5.727 1.00 0.00 N ATOM 185 CA VAL A 13 -9.789 1.263 5.056 1.00 0.00 C ATOM 186 C VAL A 13 -8.504 0.490 4.752 1.00 0.00 C ATOM 187 O VAL A 13 -7.868 0.718 3.726 1.00 0.00 O ATOM 188 CB VAL A 13 -10.558 1.493 3.739 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.968 0.168 3.117 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.772 2.377 3.981 1.00 0.00 C ATOM 0 H VAL A 13 -9.175 3.266 5.107 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.407 0.677 5.737 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.897 2.003 3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.509 0.354 2.189 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.078 -0.426 2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.611 -0.375 3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.304 2.530 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.435 1.895 4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.448 3.340 4.375 1.00 0.00 H new ATOM 200 N PRO A 14 -8.106 -0.439 5.641 1.00 0.00 N ATOM 201 CA PRO A 14 -6.897 -1.242 5.447 1.00 0.00 C ATOM 202 C PRO A 14 -7.083 -2.316 4.383 1.00 0.00 C ATOM 203 O PRO A 14 -8.209 -2.660 4.025 1.00 0.00 O ATOM 204 CB PRO A 14 -6.676 -1.886 6.814 1.00 0.00 C ATOM 205 CG PRO A 14 -8.036 -1.970 7.416 1.00 0.00 C ATOM 206 CD PRO A 14 -8.802 -0.782 6.897 1.00 0.00 C ATOM 0 HA PRO A 14 -6.058 -0.638 5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.224 -2.873 6.718 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.006 -1.287 7.431 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.528 -2.902 7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.981 -1.952 8.504 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.849 -1.027 6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.783 0.047 7.605 1.00 0.00 H new ATOM 214 N CYS A 15 -5.974 -2.843 3.879 1.00 0.00 N ATOM 215 CA CYS A 15 -6.023 -3.881 2.855 1.00 0.00 C ATOM 216 C CYS A 15 -6.649 -5.161 3.399 1.00 0.00 C ATOM 217 O CYS A 15 -6.341 -5.592 4.508 1.00 0.00 O ATOM 218 CB CYS A 15 -4.625 -4.175 2.310 1.00 0.00 C ATOM 219 SG CYS A 15 -4.626 -5.183 0.792 1.00 0.00 S ATOM 0 H CYS A 15 -5.032 -2.570 4.161 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.646 -3.510 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.118 -3.232 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.047 -4.690 3.077 1.00 0.00 H new ATOM 224 N CYS A 16 -7.523 -5.765 2.602 1.00 0.00 N ATOM 225 CA CYS A 16 -8.194 -7.002 2.988 1.00 0.00 C ATOM 226 C CYS A 16 -7.241 -8.199 2.945 1.00 0.00 C ATOM 227 O CYS A 16 -7.628 -9.318 3.286 1.00 0.00 O ATOM 228 CB CYS A 16 -9.390 -7.256 2.069 1.00 0.00 C ATOM 229 SG CYS A 16 -10.968 -7.559 2.935 1.00 0.00 S ATOM 0 H CYS A 16 -7.785 -5.416 1.680 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.540 -6.887 4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.513 -6.397 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.168 -8.115 1.436 1.00 0.00 H new ATOM 234 N ASP A 17 -6.000 -7.971 2.516 1.00 0.00 N ATOM 235 CA ASP A 17 -5.016 -9.046 2.424 1.00 0.00 C ATOM 236 C ASP A 17 -4.195 -9.167 3.710 1.00 0.00 C ATOM 237 O ASP A 17 -3.874 -8.165 4.354 1.00 0.00 O ATOM 238 CB ASP A 17 -4.086 -8.809 1.231 1.00 0.00 C ATOM 239 CG ASP A 17 -4.034 -9.999 0.294 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.098 -10.385 -0.235 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.930 -10.546 0.089 1.00 0.00 O ATOM 0 H ASP A 17 -5.654 -7.055 2.228 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.557 -9.981 2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.423 -7.931 0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.082 -8.592 1.594 1.00 0.00 H new ATOM 246 N PRO A 18 -3.834 -10.404 4.096 1.00 0.00 N ATOM 247 CA PRO A 18 -3.040 -10.655 5.303 1.00 0.00 C ATOM 248 C PRO A 18 -1.723 -9.891 5.285 1.00 0.00 C ATOM 249 O PRO A 18 -1.000 -9.903 4.288 1.00 0.00 O ATOM 250 CB PRO A 18 -2.788 -12.169 5.273 1.00 0.00 C ATOM 251 CG PRO A 18 -3.101 -12.596 3.878 1.00 0.00 C ATOM 252 CD PRO A 18 -4.158 -11.651 3.386 1.00 0.00 C ATOM 0 HA PRO A 18 -3.555 -10.324 6.205 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.755 -12.400 5.532 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.421 -12.687 5.994 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.213 -12.551 3.247 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.457 -13.626 3.855 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.115 -11.524 2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.161 -12.005 3.626 1.00 0.00 H new ATOM 260 N CYS A 19 -1.420 -9.219 6.390 1.00 0.00 N ATOM 261 CA CYS A 19 -0.194 -8.439 6.499 1.00 0.00 C ATOM 262 C CYS A 19 -0.176 -7.299 5.480 1.00 0.00 C ATOM 263 O CYS A 19 0.871 -6.711 5.214 1.00 0.00 O ATOM 264 CB CYS A 19 1.032 -9.337 6.301 1.00 0.00 C ATOM 265 SG CYS A 19 2.622 -8.504 6.618 1.00 0.00 S ATOM 0 H CYS A 19 -2.008 -9.199 7.224 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.160 -8.007 7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.948 -10.200 6.962 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.030 -9.717 5.279 1.00 0.00 H new ATOM 270 N ALA A 20 -1.340 -6.984 4.912 1.00 0.00 N ATOM 271 CA ALA A 20 -1.436 -5.910 3.932 1.00 0.00 C ATOM 272 C ALA A 20 -2.068 -4.666 4.546 1.00 0.00 C ATOM 273 O ALA A 20 -3.141 -4.734 5.149 1.00 0.00 O ATOM 274 CB ALA A 20 -2.233 -6.369 2.720 1.00 0.00 C ATOM 0 H ALA A 20 -2.222 -7.455 5.114 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.427 -5.652 3.610 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.296 -5.556 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.738 -7.225 2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.237 -6.656 3.032 1.00 0.00 H new ATOM 280 N THR A 21 -1.395 -3.532 4.391 1.00 0.00 N ATOM 281 CA THR A 21 -1.887 -2.269 4.929 1.00 0.00 C ATOM 282 C THR A 21 -1.812 -1.170 3.878 1.00 0.00 C ATOM 283 O THR A 21 -0.986 -1.226 2.967 1.00 0.00 O ATOM 284 CB THR A 21 -1.079 -1.870 6.165 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.619 -0.702 6.762 1.00 0.00 O ATOM 286 CG2 THR A 21 0.380 -1.597 5.866 1.00 0.00 C ATOM 0 H THR A 21 -0.506 -3.461 3.896 1.00 0.00 H new ATOM 0 HA THR A 21 -2.930 -2.402 5.215 1.00 0.00 H new ATOM 0 HB THR A 21 -1.142 -2.725 6.838 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.090 -0.464 7.552 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.894 -1.319 6.786 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.840 -2.493 5.449 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.458 -0.782 5.147 1.00 0.00 H new ATOM 294 N CYS A 22 -2.680 -0.173 4.004 1.00 0.00 N ATOM 295 CA CYS A 22 -2.709 0.934 3.056 1.00 0.00 C ATOM 296 C CYS A 22 -1.494 1.839 3.224 1.00 0.00 C ATOM 297 O CYS A 22 -1.317 2.475 4.264 1.00 0.00 O ATOM 298 CB CYS A 22 -3.989 1.748 3.227 1.00 0.00 C ATOM 299 SG CYS A 22 -4.399 2.792 1.789 1.00 0.00 S ATOM 0 H CYS A 22 -3.371 -0.108 4.751 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.684 0.511 2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.818 1.067 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.889 2.383 4.108 1.00 0.00 H new ATOM 304 N TYR A 23 -0.662 1.895 2.190 1.00 0.00 N ATOM 305 CA TYR A 23 0.537 2.724 2.210 1.00 0.00 C ATOM 306 C TYR A 23 0.375 3.920 1.276 1.00 0.00 C ATOM 307 O TYR A 23 -0.191 3.798 0.188 1.00 0.00 O ATOM 308 CB TYR A 23 1.760 1.894 1.806 1.00 0.00 C ATOM 309 CG TYR A 23 2.996 2.721 1.515 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.763 3.248 2.546 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.391 2.971 0.206 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.890 4.003 2.281 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.517 3.725 -0.066 1.00 0.00 C ATOM 314 CZ TYR A 23 5.263 4.239 0.974 1.00 0.00 C ATOM 315 OH TYR A 23 6.385 4.989 0.707 1.00 0.00 O ATOM 0 H TYR A 23 -0.797 1.374 1.324 1.00 0.00 H new ATOM 0 HA TYR A 23 0.686 3.096 3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.987 1.188 2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.512 1.306 0.922 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.474 3.065 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.809 2.570 -0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.476 4.406 3.094 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.811 3.911 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 23 6.508 5.060 -0.263 1.00 0.00 H new ATOM 325 N CYS A 24 0.878 5.072 1.707 1.00 0.00 N ATOM 326 CA CYS A 24 0.792 6.290 0.911 1.00 0.00 C ATOM 327 C CYS A 24 2.155 6.656 0.333 1.00 0.00 C ATOM 328 O CYS A 24 3.161 6.655 1.043 1.00 0.00 O ATOM 329 CB CYS A 24 0.261 7.444 1.762 1.00 0.00 C ATOM 330 SG CYS A 24 -1.283 7.064 2.653 1.00 0.00 S ATOM 0 H CYS A 24 1.350 5.187 2.604 1.00 0.00 H new ATOM 0 HA CYS A 24 0.102 6.109 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.025 7.729 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.093 8.308 1.119 1.00 0.00 H new ATOM 335 N ARG A 25 2.183 6.969 -0.959 1.00 0.00 N ATOM 336 CA ARG A 25 3.429 7.336 -1.625 1.00 0.00 C ATOM 337 C ARG A 25 3.894 8.726 -1.203 1.00 0.00 C ATOM 338 O ARG A 25 5.026 9.124 -1.478 1.00 0.00 O ATOM 339 CB ARG A 25 3.265 7.267 -3.138 1.00 0.00 C ATOM 340 CG ARG A 25 4.203 6.276 -3.807 1.00 0.00 C ATOM 341 CD ARG A 25 3.976 6.220 -5.308 1.00 0.00 C ATOM 342 NE ARG A 25 5.208 5.936 -6.040 1.00 0.00 N ATOM 343 CZ ARG A 25 6.142 6.847 -6.300 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.988 8.101 -5.891 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.234 6.504 -6.970 1.00 0.00 N ATOM 0 H ARG A 25 1.361 6.976 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 25 4.193 6.620 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.236 6.995 -3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.436 8.258 -3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.236 6.558 -3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.053 5.285 -3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.236 5.453 -5.534 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.564 7.170 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 25 5.361 4.983 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.150 8.370 -5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.707 8.795 -6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.357 5.542 -7.286 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.950 7.202 -7.170 1.00 0.00 H new ATOM 359 N PHE A 26 3.016 9.455 -0.531 1.00 0.00 N ATOM 360 CA PHE A 26 3.326 10.794 -0.060 1.00 0.00 C ATOM 361 C PHE A 26 2.620 11.056 1.266 1.00 0.00 C ATOM 362 O PHE A 26 2.266 10.119 1.982 1.00 0.00 O ATOM 363 CB PHE A 26 2.909 11.832 -1.109 1.00 0.00 C ATOM 364 CG PHE A 26 3.989 12.824 -1.439 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.797 13.349 -0.442 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.197 13.232 -2.747 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.790 14.261 -0.745 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.187 14.143 -3.054 1.00 0.00 C ATOM 369 CZ PHE A 26 5.985 14.660 -2.052 1.00 0.00 C ATOM 0 H PHE A 26 2.075 9.137 -0.299 1.00 0.00 H new ATOM 0 HA PHE A 26 4.401 10.877 0.097 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.612 11.315 -2.021 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.032 12.369 -0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.649 13.042 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.577 12.832 -3.536 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.413 14.662 0.041 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.338 14.452 -4.078 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.759 15.374 -2.290 1.00 0.00 H new ATOM 379 N PHE A 27 2.409 12.324 1.590 1.00 0.00 N ATOM 380 CA PHE A 27 1.742 12.698 2.817 1.00 0.00 C ATOM 381 C PHE A 27 0.365 12.043 2.894 1.00 0.00 C ATOM 382 O PHE A 27 0.116 11.191 3.747 1.00 0.00 O ATOM 383 CB PHE A 27 1.609 14.222 2.902 1.00 0.00 C ATOM 384 CG PHE A 27 2.205 14.978 1.744 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.476 15.181 0.583 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.492 15.485 1.820 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.019 15.874 -0.481 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.041 16.180 0.758 1.00 0.00 C ATOM 389 CZ PHE A 27 3.304 16.375 -0.394 1.00 0.00 C ATOM 0 H PHE A 27 2.695 13.113 1.011 1.00 0.00 H new ATOM 0 HA PHE A 27 2.340 12.350 3.659 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.552 14.476 2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.084 14.562 3.822 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.471 14.793 0.509 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.073 15.336 2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.440 16.024 -1.380 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.046 16.570 0.829 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.731 16.918 -1.225 1.00 0.00 H new ATOM 399 N ASN A 28 -0.522 12.443 1.988 1.00 0.00 N ATOM 400 CA ASN A 28 -1.870 11.896 1.942 1.00 0.00 C ATOM 401 C ASN A 28 -2.459 12.029 0.541 1.00 0.00 C ATOM 402 O ASN A 28 -3.210 12.963 0.262 1.00 0.00 O ATOM 403 CB ASN A 28 -2.769 12.606 2.955 1.00 0.00 C ATOM 404 CG ASN A 28 -2.722 14.115 2.812 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.743 14.756 3.194 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.783 14.690 2.258 1.00 0.00 N ATOM 0 H ASN A 28 -0.329 13.146 1.275 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.815 10.838 2.198 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.796 12.264 2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.463 12.330 3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.808 15.702 2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.573 14.119 1.956 1.00 0.00 H new ATOM 413 N ALA A 29 -2.113 11.095 -0.343 1.00 0.00 N ATOM 414 CA ALA A 29 -2.614 11.131 -1.712 1.00 0.00 C ATOM 415 C ALA A 29 -2.698 9.732 -2.317 1.00 0.00 C ATOM 416 O ALA A 29 -3.784 9.171 -2.455 1.00 0.00 O ATOM 417 CB ALA A 29 -1.732 12.024 -2.571 1.00 0.00 C ATOM 0 H ALA A 29 -1.493 10.311 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.623 11.542 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.117 12.043 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.733 13.035 -2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.714 11.635 -2.574 1.00 0.00 H new ATOM 423 N PHE A 30 -1.548 9.178 -2.682 1.00 0.00 N ATOM 424 CA PHE A 30 -1.500 7.848 -3.280 1.00 0.00 C ATOM 425 C PHE A 30 -1.492 6.763 -2.207 1.00 0.00 C ATOM 426 O PHE A 30 -0.494 6.069 -2.017 1.00 0.00 O ATOM 427 CB PHE A 30 -0.263 7.714 -4.170 1.00 0.00 C ATOM 428 CG PHE A 30 -0.336 8.532 -5.428 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.491 8.546 -6.194 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.751 9.285 -5.843 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.560 9.299 -7.352 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.687 10.039 -6.999 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.470 10.047 -7.754 1.00 0.00 C ATOM 0 H PHE A 30 -0.638 9.627 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.395 7.719 -3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.617 8.014 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.129 6.665 -4.436 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.346 7.963 -5.884 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.658 9.282 -5.256 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.465 9.302 -7.941 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.541 10.622 -7.312 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.522 10.637 -8.657 1.00 0.00 H new ATOM 443 N CYS A 31 -2.615 6.623 -1.509 1.00 0.00 N ATOM 444 CA CYS A 31 -2.742 5.623 -0.455 1.00 0.00 C ATOM 445 C CYS A 31 -3.476 4.386 -0.965 1.00 0.00 C ATOM 446 O CYS A 31 -4.688 4.417 -1.181 1.00 0.00 O ATOM 447 CB CYS A 31 -3.482 6.208 0.748 1.00 0.00 C ATOM 448 SG CYS A 31 -2.737 7.735 1.408 1.00 0.00 S ATOM 0 H CYS A 31 -3.450 7.190 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.739 5.328 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.513 6.414 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.514 5.460 1.540 1.00 0.00 H new ATOM 453 N TYR A 32 -2.736 3.298 -1.154 1.00 0.00 N ATOM 454 CA TYR A 32 -3.320 2.049 -1.637 1.00 0.00 C ATOM 455 C TYR A 32 -2.801 0.859 -0.841 1.00 0.00 C ATOM 456 O TYR A 32 -1.874 0.991 -0.044 1.00 0.00 O ATOM 457 CB TYR A 32 -3.017 1.857 -3.125 1.00 0.00 C ATOM 458 CG TYR A 32 -1.608 2.245 -3.516 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.528 1.437 -3.185 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.360 3.419 -4.215 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.761 1.789 -3.540 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.075 3.777 -4.575 1.00 0.00 C ATOM 463 CZ TYR A 32 0.982 2.959 -4.234 1.00 0.00 C ATOM 464 OH TYR A 32 2.264 3.313 -4.590 1.00 0.00 O ATOM 0 H TYR A 32 -1.732 3.255 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.400 2.109 -1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.182 0.812 -3.388 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.722 2.448 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.698 0.519 -2.642 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.185 4.063 -4.482 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.591 1.150 -3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.101 4.692 -5.120 1.00 0.00 H new ATOM 0 HH TYR A 32 2.324 3.386 -5.565 1.00 0.00 H new ATOM 474 N CYS A 33 -3.407 -0.304 -1.058 1.00 0.00 N ATOM 475 CA CYS A 33 -3.007 -1.519 -0.354 1.00 0.00 C ATOM 476 C CYS A 33 -1.527 -1.823 -0.573 1.00 0.00 C ATOM 477 O CYS A 33 -1.005 -1.679 -1.680 1.00 0.00 O ATOM 478 CB CYS A 33 -3.861 -2.709 -0.810 1.00 0.00 C ATOM 479 SG CYS A 33 -3.181 -4.343 -0.360 1.00 0.00 S ATOM 0 H CYS A 33 -4.177 -0.432 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.167 -1.354 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.857 -2.612 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.977 -2.663 -1.893 1.00 0.00 H new ATOM 484 N ARG A 34 -0.863 -2.256 0.493 1.00 0.00 N ATOM 485 CA ARG A 34 0.552 -2.599 0.438 1.00 0.00 C ATOM 486 C ARG A 34 0.824 -3.850 1.269 1.00 0.00 C ATOM 487 O ARG A 34 0.625 -3.853 2.483 1.00 0.00 O ATOM 488 CB ARG A 34 1.402 -1.434 0.947 1.00 0.00 C ATOM 489 CG ARG A 34 2.897 -1.661 0.792 1.00 0.00 C ATOM 490 CD ARG A 34 3.652 -1.295 2.060 1.00 0.00 C ATOM 491 NE ARG A 34 5.099 -1.346 1.870 1.00 0.00 N ATOM 492 CZ ARG A 34 5.975 -0.743 2.669 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.555 -0.040 3.715 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.275 -0.841 2.424 1.00 0.00 N ATOM 0 H ARG A 34 -1.287 -2.378 1.413 1.00 0.00 H new ATOM 0 HA ARG A 34 0.821 -2.800 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.122 -0.528 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.176 -1.262 1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.083 -2.706 0.545 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.272 -1.065 -0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.363 -0.293 2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.367 -1.977 2.861 1.00 0.00 H new ATOM 0 HE ARG A 34 5.460 -1.876 1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.557 0.039 3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.231 0.420 4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.604 -1.379 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.946 -0.378 3.037 1.00 0.00 H new ATOM 508 N LYS A 35 1.271 -4.913 0.606 1.00 0.00 N ATOM 509 CA LYS A 35 1.559 -6.173 1.288 1.00 0.00 C ATOM 510 C LYS A 35 2.964 -6.187 1.889 1.00 0.00 C ATOM 511 O LYS A 35 3.523 -7.255 2.142 1.00 0.00 O ATOM 512 CB LYS A 35 1.400 -7.349 0.321 1.00 0.00 C ATOM 513 CG LYS A 35 0.205 -7.217 -0.611 1.00 0.00 C ATOM 514 CD LYS A 35 0.639 -6.916 -2.038 1.00 0.00 C ATOM 515 CE LYS A 35 -0.239 -5.852 -2.673 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.090 -5.822 -4.156 1.00 0.00 N ATOM 0 H LYS A 35 1.441 -4.928 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 35 0.843 -6.271 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.307 -7.442 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.301 -8.270 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.375 -8.140 -0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.450 -6.422 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.677 -6.583 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.595 -7.828 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.281 -6.041 -2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.019 -4.876 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.930 -5.380 -4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.755 -5.272 -4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.009 -6.793 -4.515 1.00 0.00 H new ATOM 530 N LEU A 36 3.534 -5.007 2.121 1.00 0.00 N ATOM 531 CA LEU A 36 4.867 -4.906 2.693 1.00 0.00 C ATOM 532 C LEU A 36 5.895 -5.596 1.813 1.00 0.00 C ATOM 533 O LEU A 36 5.918 -6.823 1.700 1.00 0.00 O ATOM 534 CB LEU A 36 4.887 -5.499 4.098 1.00 0.00 C ATOM 535 CG LEU A 36 4.545 -4.499 5.198 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.198 -4.827 5.825 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.636 -4.468 6.258 1.00 0.00 C ATOM 0 H LEU A 36 3.091 -4.110 1.921 1.00 0.00 H new ATOM 0 HA LEU A 36 5.130 -3.850 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.180 -6.328 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.876 -5.913 4.292 1.00 0.00 H new ATOM 0 HG LEU A 36 4.480 -3.509 4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.974 -4.101 6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.422 -4.788 5.061 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.232 -5.827 6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.371 -3.748 7.032 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.739 -5.458 6.703 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.581 -4.176 5.799 1.00 0.00 H new ATOM 549 N GLY A 37 6.744 -4.794 1.191 1.00 0.00 N ATOM 550 CA GLY A 37 7.775 -5.330 0.320 1.00 0.00 C ATOM 551 C GLY A 37 8.952 -5.899 1.089 1.00 0.00 C ATOM 552 O GLY A 37 10.096 -5.507 0.862 1.00 0.00 O ATOM 0 H GLY A 37 6.740 -3.777 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.345 -6.110 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.128 -4.543 -0.346 1.00 0.00 H new ATOM 556 N THR A 38 8.673 -6.828 2.000 1.00 0.00 N ATOM 557 CA THR A 38 9.721 -7.452 2.798 1.00 0.00 C ATOM 558 C THR A 38 10.251 -8.703 2.108 1.00 0.00 C ATOM 559 O THR A 38 9.939 -9.825 2.506 1.00 0.00 O ATOM 560 CB THR A 38 9.192 -7.805 4.191 1.00 0.00 C ATOM 561 OG1 THR A 38 7.801 -8.074 4.147 1.00 0.00 O ATOM 562 CG2 THR A 38 9.419 -6.711 5.212 1.00 0.00 C ATOM 0 H THR A 38 7.731 -7.164 2.203 1.00 0.00 H new ATOM 0 HA THR A 38 10.540 -6.740 2.902 1.00 0.00 H new ATOM 0 HB THR A 38 9.753 -8.687 4.499 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.483 -8.299 5.046 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.021 -7.025 6.177 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.487 -6.517 5.306 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.912 -5.801 4.889 1.00 0.00 H new ATOM 570 N ALA A 39 11.054 -8.503 1.068 1.00 0.00 N ATOM 571 CA ALA A 39 11.627 -9.616 0.319 1.00 0.00 C ATOM 572 C ALA A 39 12.528 -10.476 1.199 1.00 0.00 C ATOM 573 O ALA A 39 12.838 -11.617 0.857 1.00 0.00 O ATOM 574 CB ALA A 39 12.398 -9.098 -0.886 1.00 0.00 C ATOM 0 H ALA A 39 11.323 -7.581 0.725 1.00 0.00 H new ATOM 0 HA ALA A 39 10.807 -10.244 -0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.821 -9.939 -1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.724 -8.540 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.202 -8.444 -0.550 1.00 0.00 H new ATOM 580 N MET A 40 12.946 -9.923 2.332 1.00 0.00 N ATOM 581 CA MET A 40 13.810 -10.644 3.261 1.00 0.00 C ATOM 582 C MET A 40 12.989 -11.521 4.200 1.00 0.00 C ATOM 583 O MET A 40 13.364 -12.657 4.490 1.00 0.00 O ATOM 584 CB MET A 40 14.655 -9.658 4.070 1.00 0.00 C ATOM 585 CG MET A 40 16.072 -10.145 4.331 1.00 0.00 C ATOM 586 SD MET A 40 17.300 -8.837 4.162 1.00 0.00 S ATOM 587 CE MET A 40 18.511 -9.642 3.117 1.00 0.00 C ATOM 0 H MET A 40 12.701 -8.979 2.630 1.00 0.00 H new ATOM 0 HA MET A 40 14.471 -11.288 2.681 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.698 -8.707 3.538 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.163 -9.468 5.024 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.129 -10.563 5.336 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.308 -10.951 3.637 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.336 -8.957 2.922 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.890 -10.533 3.618 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.045 -9.927 2.173 1.00 0.00 H new ATOM 597 N ASN A 41 11.867 -10.987 4.673 1.00 0.00 N ATOM 598 CA ASN A 41 10.993 -11.723 5.579 1.00 0.00 C ATOM 599 C ASN A 41 9.537 -11.296 5.401 1.00 0.00 C ATOM 600 O ASN A 41 8.975 -10.602 6.250 1.00 0.00 O ATOM 601 CB ASN A 41 11.434 -11.505 7.030 1.00 0.00 C ATOM 602 CG ASN A 41 11.349 -12.773 7.856 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.309 -13.429 7.905 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.450 -13.126 8.511 1.00 0.00 N ATOM 0 H ASN A 41 11.542 -10.048 4.444 1.00 0.00 H new ATOM 0 HA ASN A 41 11.068 -12.784 5.339 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.459 -11.134 7.044 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.810 -10.736 7.485 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.455 -13.971 9.083 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.291 -12.552 8.442 1.00 0.00 H new ATOM 611 N PRO A 42 8.905 -11.706 4.288 1.00 0.00 N ATOM 612 CA PRO A 42 7.510 -11.364 4.000 1.00 0.00 C ATOM 613 C PRO A 42 6.526 -12.224 4.788 1.00 0.00 C ATOM 614 O PRO A 42 6.879 -13.298 5.277 1.00 0.00 O ATOM 615 CB PRO A 42 7.392 -11.649 2.505 1.00 0.00 C ATOM 616 CG PRO A 42 8.365 -12.749 2.256 1.00 0.00 C ATOM 617 CD PRO A 42 9.501 -12.535 3.222 1.00 0.00 C ATOM 0 HA PRO A 42 7.270 -10.338 4.278 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.379 -11.948 2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.631 -10.766 1.913 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.900 -13.722 2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.721 -12.727 1.226 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.877 -13.480 3.613 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.342 -12.030 2.746 1.00 0.00 H new ATOM 625 N CYS A 43 5.292 -11.744 4.910 1.00 0.00 N ATOM 626 CA CYS A 43 4.261 -12.448 5.623 1.00 0.00 C ATOM 627 C CYS A 43 3.624 -13.513 4.747 1.00 0.00 C ATOM 628 O CYS A 43 4.282 -14.459 4.312 1.00 0.00 O ATOM 629 CB CYS A 43 3.222 -11.435 6.083 1.00 0.00 C ATOM 630 SG CYS A 43 3.911 -10.025 7.009 1.00 0.00 S ATOM 0 H CYS A 43 4.990 -10.854 4.513 1.00 0.00 H new ATOM 0 HA CYS A 43 4.692 -12.956 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.689 -11.057 5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.488 -11.943 6.709 1.00 0.00 H new ATOM 635 N SER A 44 2.342 -13.347 4.498 1.00 0.00 N ATOM 636 CA SER A 44 1.590 -14.281 3.680 1.00 0.00 C ATOM 637 C SER A 44 1.795 -13.999 2.195 1.00 0.00 C ATOM 638 O SER A 44 1.009 -13.284 1.574 1.00 0.00 O ATOM 639 CB SER A 44 0.101 -14.213 4.026 1.00 0.00 C ATOM 640 OG SER A 44 -0.136 -14.657 5.350 1.00 0.00 O ATOM 0 H SER A 44 1.792 -12.565 4.854 1.00 0.00 H new ATOM 0 HA SER A 44 1.959 -15.285 3.891 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.255 -13.189 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.466 -14.827 3.326 1.00 0.00 H new ATOM 0 HG SER A 44 -1.094 -14.602 5.547 1.00 0.00 H new