USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 435 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 MET CE :methyl -155:sc= -1.3 (180deg=-2.92!) USER MOD Set 1.2: A 20 MET CE :methyl -128:sc= -3.6 (180deg=-11.1!) USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.107 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.54 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -2.04! K(o=-2!,f=-3.2) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0756 K(o=-0.076,f=-1) USER MOD Single : A 35 THR OG1 : rot 94:sc= -0.54 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.308 K(o=-0.31,f=-2.2!) USER MOD Single : A 45 GLN : amide:sc= -4.95! C(o=-4.9!,f=-8.6!) USER MOD Single : A 46 GLN : amide:sc= -1.74! C(o=-1.7!,f=-9.7!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0356 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc=-0.00458 (180deg=-0.00458) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.431 -3.694 0.608 1.00 0.00 N ATOM 2 CA ALA A 1 -6.084 -2.915 -0.437 1.00 0.00 C ATOM 3 C ALA A 1 -7.463 -3.478 -0.762 1.00 0.00 C ATOM 4 O ALA A 1 -7.925 -4.425 -0.124 1.00 0.00 O ATOM 5 CB ALA A 1 -5.218 -2.880 -1.688 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.291 -3.098 1.449 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.027 -4.509 0.857 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.509 -4.031 0.265 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.214 -1.897 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.718 -2.295 -2.460 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.257 -2.424 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.059 -3.896 -2.049 1.00 0.00 H new ATOM 11 N THR A 2 -8.118 -2.889 -1.758 1.00 0.00 N ATOM 12 CA THR A 2 -9.446 -3.331 -2.166 1.00 0.00 C ATOM 13 C THR A 2 -9.509 -3.566 -3.671 1.00 0.00 C ATOM 14 O THR A 2 -8.687 -3.062 -4.437 1.00 0.00 O ATOM 15 CB THR A 2 -10.526 -2.305 -1.772 1.00 0.00 C ATOM 16 OG1 THR A 2 -11.116 -1.739 -2.947 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.931 -1.198 -0.913 1.00 0.00 C ATOM 0 H THR A 2 -7.750 -2.105 -2.297 1.00 0.00 H new ATOM 0 HA THR A 2 -9.640 -4.269 -1.646 1.00 0.00 H new ATOM 0 HB THR A 2 -11.293 -2.820 -1.194 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.802 -1.089 -2.688 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.711 -0.485 -0.647 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.508 -1.629 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.147 -0.686 -1.471 1.00 0.00 H new ATOM 25 N PRO A 3 -10.508 -4.347 -4.107 1.00 0.00 N ATOM 26 CA PRO A 3 -10.702 -4.665 -5.525 1.00 0.00 C ATOM 27 C PRO A 3 -11.165 -3.456 -6.332 1.00 0.00 C ATOM 28 O PRO A 3 -10.884 -3.351 -7.525 1.00 0.00 O ATOM 29 CB PRO A 3 -11.791 -5.741 -5.502 1.00 0.00 C ATOM 30 CG PRO A 3 -12.537 -5.496 -4.234 1.00 0.00 C ATOM 31 CD PRO A 3 -11.524 -4.981 -3.251 1.00 0.00 C ATOM 0 HA PRO A 3 -9.776 -4.987 -6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.446 -5.660 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.360 -6.742 -5.521 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.337 -4.771 -4.386 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.002 -6.413 -3.871 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.966 -4.267 -2.556 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.099 -5.787 -2.653 1.00 0.00 H new ATOM 39 N GLU A 4 -11.875 -2.547 -5.672 1.00 0.00 N ATOM 40 CA GLU A 4 -12.377 -1.345 -6.330 1.00 0.00 C ATOM 41 C GLU A 4 -11.264 -0.317 -6.506 1.00 0.00 C ATOM 42 O GLU A 4 -11.125 0.284 -7.571 1.00 0.00 O ATOM 43 CB GLU A 4 -13.525 -0.737 -5.522 1.00 0.00 C ATOM 44 CG GLU A 4 -14.621 -0.132 -6.383 1.00 0.00 C ATOM 45 CD GLU A 4 -14.639 1.383 -6.323 1.00 0.00 C ATOM 46 OE1 GLU A 4 -13.550 1.987 -6.234 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.744 1.966 -6.366 1.00 0.00 O ATOM 0 H GLU A 4 -12.116 -2.619 -4.683 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.746 -1.628 -7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.959 -1.508 -4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.126 0.033 -4.862 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.483 -0.450 -7.417 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.588 -0.516 -6.058 1.00 0.00 H new ATOM 54 N GLU A 5 -10.475 -0.122 -5.455 1.00 0.00 N ATOM 55 CA GLU A 5 -9.374 0.835 -5.494 1.00 0.00 C ATOM 56 C GLU A 5 -8.245 0.329 -6.386 1.00 0.00 C ATOM 57 O GLU A 5 -7.572 1.111 -7.060 1.00 0.00 O ATOM 58 CB GLU A 5 -8.845 1.096 -4.082 1.00 0.00 C ATOM 59 CG GLU A 5 -9.836 1.818 -3.184 1.00 0.00 C ATOM 60 CD GLU A 5 -9.669 3.324 -3.222 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.211 4.004 -2.326 1.00 0.00 O ATOM 62 OE2 GLU A 5 -8.996 3.823 -4.148 1.00 0.00 O ATOM 0 H GLU A 5 -10.577 -0.613 -4.567 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.753 1.768 -5.911 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.577 0.145 -3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.931 1.686 -4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.851 1.561 -3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.713 1.468 -2.159 1.00 0.00 H new ATOM 69 N LEU A 6 -8.041 -0.984 -6.386 1.00 0.00 N ATOM 70 CA LEU A 6 -6.992 -1.596 -7.195 1.00 0.00 C ATOM 71 C LEU A 6 -7.304 -1.462 -8.682 1.00 0.00 C ATOM 72 O LEU A 6 -6.467 -1.010 -9.462 1.00 0.00 O ATOM 73 CB LEU A 6 -6.833 -3.071 -6.826 1.00 0.00 C ATOM 74 CG LEU A 6 -5.745 -3.394 -5.802 1.00 0.00 C ATOM 75 CD1 LEU A 6 -5.943 -4.791 -5.233 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.365 -3.262 -6.429 1.00 0.00 C ATOM 0 H LEU A 6 -8.588 -1.645 -5.835 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.057 -1.074 -6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.786 -3.433 -6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.624 -3.632 -7.737 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.820 -2.677 -4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.159 -5.002 -4.506 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.916 -4.851 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.896 -5.522 -6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.603 -3.496 -5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.278 -3.954 -7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.223 -2.242 -6.785 1.00 0.00 H new ATOM 88 N GLN A 7 -8.514 -1.856 -9.065 1.00 0.00 N ATOM 89 CA GLN A 7 -8.936 -1.779 -10.460 1.00 0.00 C ATOM 90 C GLN A 7 -9.040 -0.328 -10.917 1.00 0.00 C ATOM 91 O GLN A 7 -9.288 -0.053 -12.090 1.00 0.00 O ATOM 92 CB GLN A 7 -10.281 -2.482 -10.647 1.00 0.00 C ATOM 93 CG GLN A 7 -10.250 -3.587 -11.690 1.00 0.00 C ATOM 94 CD GLN A 7 -11.491 -3.603 -12.560 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.595 -2.847 -13.528 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.441 -4.467 -12.222 1.00 0.00 N ATOM 0 H GLN A 7 -9.219 -2.231 -8.431 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.184 -2.280 -11.069 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.597 -2.903 -9.693 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.030 -1.744 -10.934 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.370 -3.461 -12.321 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.149 -4.550 -11.190 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.313 -5.074 -11.413 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.298 -4.523 -12.772 1.00 0.00 H new ATOM 105 N ALA A 8 -8.849 0.598 -9.982 1.00 0.00 N ATOM 106 CA ALA A 8 -8.919 2.021 -10.289 1.00 0.00 C ATOM 107 C ALA A 8 -7.532 2.591 -10.568 1.00 0.00 C ATOM 108 O ALA A 8 -7.352 3.808 -10.627 1.00 0.00 O ATOM 109 CB ALA A 8 -9.582 2.775 -9.147 1.00 0.00 C ATOM 0 H ALA A 8 -8.644 0.387 -9.005 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.521 2.144 -11.189 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.628 3.837 -9.390 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.592 2.393 -8.997 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.002 2.636 -8.234 1.00 0.00 H new ATOM 115 N MET A 9 -6.556 1.706 -10.739 1.00 0.00 N ATOM 116 CA MET A 9 -5.186 2.122 -11.012 1.00 0.00 C ATOM 117 C MET A 9 -4.429 1.037 -11.771 1.00 0.00 C ATOM 118 O MET A 9 -3.207 0.930 -11.666 1.00 0.00 O ATOM 119 CB MET A 9 -4.459 2.449 -9.706 1.00 0.00 C ATOM 120 CG MET A 9 -4.320 1.257 -8.774 1.00 0.00 C ATOM 121 SD MET A 9 -2.680 1.144 -8.031 1.00 0.00 S ATOM 122 CE MET A 9 -1.763 0.356 -9.352 1.00 0.00 C ATOM 0 H MET A 9 -6.689 0.696 -10.693 1.00 0.00 H new ATOM 0 HA MET A 9 -5.222 3.017 -11.633 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.467 2.836 -9.939 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.997 3.243 -9.189 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.068 1.329 -7.985 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.528 0.341 -9.328 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.907 -0.174 -8.935 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.409 -0.351 -9.872 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.414 1.113 -10.054 1.00 0.00 H new ATOM 132 N ASP A 10 -5.162 0.235 -12.535 1.00 0.00 N ATOM 133 CA ASP A 10 -4.560 -0.842 -13.313 1.00 0.00 C ATOM 134 C ASP A 10 -4.244 -2.042 -12.425 1.00 0.00 C ATOM 135 O ASP A 10 -3.899 -3.115 -12.917 1.00 0.00 O ATOM 136 CB ASP A 10 -3.284 -0.351 -14.000 1.00 0.00 C ATOM 137 CG ASP A 10 -3.225 -0.747 -15.463 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.993 -1.645 -15.865 1.00 0.00 O ATOM 139 OD2 ASP A 10 -2.413 -0.156 -16.204 1.00 0.00 O ATOM 0 H ASP A 10 -6.175 0.310 -12.632 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.277 -1.153 -14.073 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.225 0.734 -13.918 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.416 -0.758 -13.481 1.00 0.00 H new ATOM 144 N ASN A 11 -4.367 -1.852 -11.115 1.00 0.00 N ATOM 145 CA ASN A 11 -4.094 -2.919 -10.160 1.00 0.00 C ATOM 146 C ASN A 11 -2.906 -3.764 -10.612 1.00 0.00 C ATOM 147 O ASN A 11 -2.875 -4.976 -10.395 1.00 0.00 O ATOM 148 CB ASN A 11 -5.328 -3.806 -9.987 1.00 0.00 C ATOM 149 CG ASN A 11 -5.453 -4.843 -11.086 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.897 -4.541 -12.193 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.062 -6.076 -10.782 1.00 0.00 N ATOM 0 H ASN A 11 -4.654 -0.970 -10.691 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.848 -2.460 -9.202 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.278 -4.308 -9.021 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.222 -3.182 -9.976 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.124 -6.817 -11.480 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.700 -6.281 -9.851 1.00 0.00 H new ATOM 158 N VAL A 12 -1.930 -3.115 -11.240 1.00 0.00 N ATOM 159 CA VAL A 12 -0.740 -3.805 -11.721 1.00 0.00 C ATOM 160 C VAL A 12 0.517 -3.266 -11.048 1.00 0.00 C ATOM 161 O VAL A 12 0.763 -2.060 -11.044 1.00 0.00 O ATOM 162 CB VAL A 12 -0.591 -3.669 -13.248 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.862 -3.848 -13.660 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.484 -4.672 -13.961 1.00 0.00 C ATOM 0 H VAL A 12 -1.941 -2.112 -11.427 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.861 -4.858 -11.468 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.905 -2.667 -13.539 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.948 -3.749 -14.742 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.474 -3.087 -13.176 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.207 -4.837 -13.358 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.366 -4.562 -15.039 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.203 -5.683 -13.667 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.524 -4.491 -13.689 1.00 0.00 H new ATOM 174 N CYS A 13 1.311 -4.168 -10.480 1.00 0.00 N ATOM 175 CA CYS A 13 2.544 -3.784 -9.804 1.00 0.00 C ATOM 176 C CYS A 13 3.590 -3.309 -10.808 1.00 0.00 C ATOM 177 O CYS A 13 4.030 -4.071 -11.669 1.00 0.00 O ATOM 178 CB CYS A 13 3.094 -4.961 -8.996 1.00 0.00 C ATOM 179 SG CYS A 13 4.689 -4.623 -8.183 1.00 0.00 S ATOM 0 H CYS A 13 1.122 -5.170 -10.475 1.00 0.00 H new ATOM 0 HA CYS A 13 2.317 -2.961 -9.127 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.363 -5.240 -8.237 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.210 -5.820 -9.658 1.00 0.00 H new ATOM 184 N ILE A 14 3.983 -2.045 -10.690 1.00 0.00 N ATOM 185 CA ILE A 14 4.977 -1.468 -11.586 1.00 0.00 C ATOM 186 C ILE A 14 6.344 -2.115 -11.381 1.00 0.00 C ATOM 187 O ILE A 14 7.016 -2.486 -12.343 1.00 0.00 O ATOM 188 CB ILE A 14 5.107 0.052 -11.381 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.647 0.716 -12.649 1.00 0.00 C ATOM 190 CG2 ILE A 14 6.009 0.352 -10.193 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.936 0.102 -13.149 1.00 0.00 C ATOM 0 H ILE A 14 3.628 -1.401 -9.983 1.00 0.00 H new ATOM 0 HA ILE A 14 4.634 -1.661 -12.602 1.00 0.00 H new ATOM 0 HB ILE A 14 4.118 0.461 -11.173 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.894 0.649 -13.434 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.810 1.776 -12.453 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.091 1.431 -10.061 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.585 -0.092 -9.293 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.999 -0.068 -10.373 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.261 0.622 -14.050 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.704 0.193 -12.381 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.773 -0.951 -13.377 1.00 0.00 H new ATOM 203 N ILE A 15 6.744 -2.249 -10.121 1.00 0.00 N ATOM 204 CA ILE A 15 8.029 -2.854 -9.789 1.00 0.00 C ATOM 205 C ILE A 15 8.388 -3.960 -10.777 1.00 0.00 C ATOM 206 O ILE A 15 9.498 -3.997 -11.307 1.00 0.00 O ATOM 207 CB ILE A 15 8.025 -3.437 -8.363 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.737 -2.336 -7.340 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.355 -4.112 -8.064 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.997 -2.828 -6.116 1.00 0.00 C ATOM 0 H ILE A 15 6.198 -1.947 -9.314 1.00 0.00 H new ATOM 0 HA ILE A 15 8.775 -2.062 -9.847 1.00 0.00 H new ATOM 0 HB ILE A 15 7.236 -4.186 -8.294 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.679 -1.885 -7.028 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.151 -1.551 -7.818 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.337 -4.519 -7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.522 -4.919 -8.777 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.160 -3.382 -8.147 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.827 -1.995 -5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.039 -3.253 -6.416 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.591 -3.592 -5.614 1.00 0.00 H new ATOM 222 N CYS A 16 7.439 -4.857 -11.022 1.00 0.00 N ATOM 223 CA CYS A 16 7.652 -5.963 -11.948 1.00 0.00 C ATOM 224 C CYS A 16 6.711 -5.861 -13.144 1.00 0.00 C ATOM 225 O CYS A 16 6.777 -6.669 -14.069 1.00 0.00 O ATOM 226 CB CYS A 16 7.444 -7.300 -11.234 1.00 0.00 C ATOM 227 SG CYS A 16 5.796 -7.494 -10.484 1.00 0.00 S ATOM 0 H CYS A 16 6.514 -4.840 -10.592 1.00 0.00 H new ATOM 0 HA CYS A 16 8.678 -5.908 -12.311 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.605 -8.109 -11.947 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.200 -7.406 -10.456 1.00 0.00 H new ATOM 232 N ARG A 17 5.836 -4.860 -13.117 1.00 0.00 N ATOM 233 CA ARG A 17 4.880 -4.653 -14.199 1.00 0.00 C ATOM 234 C ARG A 17 4.169 -5.956 -14.553 1.00 0.00 C ATOM 235 O ARG A 17 4.293 -6.458 -15.671 1.00 0.00 O ATOM 236 CB ARG A 17 5.589 -4.093 -15.434 1.00 0.00 C ATOM 237 CG ARG A 17 5.859 -2.600 -15.357 1.00 0.00 C ATOM 238 CD ARG A 17 5.720 -1.937 -16.719 1.00 0.00 C ATOM 239 NE ARG A 17 6.774 -2.355 -17.640 1.00 0.00 N ATOM 240 CZ ARG A 17 7.996 -1.835 -17.644 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.317 -0.882 -16.778 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.900 -2.267 -18.512 1.00 0.00 N ATOM 0 H ARG A 17 5.769 -4.181 -12.359 1.00 0.00 H new ATOM 0 HA ARG A 17 4.135 -3.934 -13.860 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.535 -4.618 -15.569 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.982 -4.299 -16.315 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.164 -2.139 -14.654 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.864 -2.430 -14.970 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.747 -2.183 -17.145 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.751 -0.854 -16.600 1.00 0.00 H new ATOM 0 HE ARG A 17 6.560 -3.087 -18.317 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.625 -0.548 -16.108 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.256 -0.484 -16.783 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.658 -3.000 -19.178 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.838 -1.866 -18.513 1.00 0.00 H new ATOM 256 N GLU A 18 3.425 -6.498 -13.595 1.00 0.00 N ATOM 257 CA GLU A 18 2.695 -7.743 -13.807 1.00 0.00 C ATOM 258 C GLU A 18 1.208 -7.556 -13.524 1.00 0.00 C ATOM 259 O GLU A 18 0.448 -7.136 -14.396 1.00 0.00 O ATOM 260 CB GLU A 18 3.261 -8.849 -12.914 1.00 0.00 C ATOM 261 CG GLU A 18 4.597 -9.392 -13.391 1.00 0.00 C ATOM 262 CD GLU A 18 4.523 -9.983 -14.786 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.427 -10.431 -15.182 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.560 -9.999 -15.481 1.00 0.00 O ATOM 0 H GLU A 18 3.311 -6.095 -12.665 1.00 0.00 H new ATOM 0 HA GLU A 18 2.814 -8.032 -14.851 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.376 -8.463 -11.901 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.543 -9.667 -12.864 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.336 -8.591 -13.379 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.944 -10.156 -12.695 1.00 0.00 H new ATOM 271 N GLU A 19 0.800 -7.874 -12.299 1.00 0.00 N ATOM 272 CA GLU A 19 -0.597 -7.743 -11.901 1.00 0.00 C ATOM 273 C GLU A 19 -0.758 -7.964 -10.399 1.00 0.00 C ATOM 274 O GLU A 19 0.017 -8.693 -9.782 1.00 0.00 O ATOM 275 CB GLU A 19 -1.465 -8.741 -12.670 1.00 0.00 C ATOM 276 CG GLU A 19 -2.599 -8.089 -13.445 1.00 0.00 C ATOM 277 CD GLU A 19 -3.814 -8.989 -13.565 1.00 0.00 C ATOM 278 OE1 GLU A 19 -4.946 -8.460 -13.562 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.634 -10.221 -13.661 1.00 0.00 O ATOM 0 H GLU A 19 1.417 -8.224 -11.566 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.922 -6.730 -12.139 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.836 -9.299 -13.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.883 -9.463 -11.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.886 -7.161 -12.951 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.248 -7.824 -14.442 1.00 0.00 H new ATOM 286 N MET A 20 -1.771 -7.327 -9.820 1.00 0.00 N ATOM 287 CA MET A 20 -2.034 -7.455 -8.391 1.00 0.00 C ATOM 288 C MET A 20 -3.481 -7.870 -8.140 1.00 0.00 C ATOM 289 O MET A 20 -4.373 -7.026 -8.056 1.00 0.00 O ATOM 290 CB MET A 20 -1.739 -6.135 -7.677 1.00 0.00 C ATOM 291 CG MET A 20 -0.287 -5.985 -7.252 1.00 0.00 C ATOM 292 SD MET A 20 0.095 -4.326 -6.656 1.00 0.00 S ATOM 293 CE MET A 20 -0.413 -3.337 -8.060 1.00 0.00 C ATOM 0 H MET A 20 -2.422 -6.719 -10.317 1.00 0.00 H new ATOM 0 HA MET A 20 -1.378 -8.229 -7.994 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.003 -5.308 -8.336 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.377 -6.057 -6.796 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.066 -6.709 -6.467 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.361 -6.222 -8.096 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.400 -2.670 -8.349 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.660 -3.992 -8.896 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.289 -2.746 -7.791 1.00 0.00 H new ATOM 303 N VAL A 21 -3.705 -9.175 -8.022 1.00 0.00 N ATOM 304 CA VAL A 21 -5.043 -9.701 -7.779 1.00 0.00 C ATOM 305 C VAL A 21 -5.321 -9.832 -6.286 1.00 0.00 C ATOM 306 O VAL A 21 -6.467 -9.742 -5.845 1.00 0.00 O ATOM 307 CB VAL A 21 -5.235 -11.075 -8.449 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.274 -10.931 -9.963 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.132 -12.032 -8.023 1.00 0.00 C ATOM 0 H VAL A 21 -2.978 -9.887 -8.091 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.746 -8.991 -8.214 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.190 -11.489 -8.124 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.410 -11.912 -10.418 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.103 -10.282 -10.245 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.337 -10.496 -10.311 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.282 -12.998 -8.505 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.164 -11.626 -8.318 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.158 -12.159 -6.941 1.00 0.00 H new ATOM 319 N THR A 22 -4.262 -10.045 -5.510 1.00 0.00 N ATOM 320 CA THR A 22 -4.391 -10.189 -4.065 1.00 0.00 C ATOM 321 C THR A 22 -3.025 -10.183 -3.388 1.00 0.00 C ATOM 322 O THR A 22 -2.008 -10.471 -4.018 1.00 0.00 O ATOM 323 CB THR A 22 -5.130 -11.488 -3.694 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.112 -11.673 -2.274 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.489 -12.689 -4.375 1.00 0.00 C ATOM 0 H THR A 22 -3.306 -10.121 -5.858 1.00 0.00 H new ATOM 0 HA THR A 22 -4.972 -9.336 -3.713 1.00 0.00 H new ATOM 0 HB THR A 22 -6.161 -11.404 -4.036 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.585 -12.500 -2.046 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.028 -13.595 -4.098 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.530 -12.559 -5.456 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.449 -12.774 -4.059 1.00 0.00 H new ATOM 333 N GLY A 23 -3.010 -9.853 -2.100 1.00 0.00 N ATOM 334 CA GLY A 23 -1.762 -9.816 -1.359 1.00 0.00 C ATOM 335 C GLY A 23 -0.915 -8.608 -1.709 1.00 0.00 C ATOM 336 O GLY A 23 0.232 -8.747 -2.130 1.00 0.00 O ATOM 0 H GLY A 23 -3.839 -9.611 -1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.978 -9.807 -0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.195 -10.725 -1.562 1.00 0.00 H new ATOM 340 N ALA A 24 -1.483 -7.420 -1.533 1.00 0.00 N ATOM 341 CA ALA A 24 -0.772 -6.183 -1.831 1.00 0.00 C ATOM 342 C ALA A 24 -1.233 -5.050 -0.920 1.00 0.00 C ATOM 343 O ALA A 24 -2.323 -5.103 -0.348 1.00 0.00 O ATOM 344 CB ALA A 24 -0.969 -5.800 -3.291 1.00 0.00 C ATOM 0 H ALA A 24 -2.433 -7.288 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 24 0.289 -6.351 -1.649 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.433 -4.874 -3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.584 -6.594 -3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.031 -5.657 -3.489 1.00 0.00 H new ATOM 350 N LYS A 25 -0.398 -4.026 -0.787 1.00 0.00 N ATOM 351 CA LYS A 25 -0.718 -2.880 0.056 1.00 0.00 C ATOM 352 C LYS A 25 -0.948 -1.631 -0.790 1.00 0.00 C ATOM 353 O LYS A 25 -0.867 -1.677 -2.017 1.00 0.00 O ATOM 354 CB LYS A 25 0.407 -2.629 1.061 1.00 0.00 C ATOM 355 CG LYS A 25 1.092 -3.897 1.537 1.00 0.00 C ATOM 356 CD LYS A 25 0.278 -4.601 2.611 1.00 0.00 C ATOM 357 CE LYS A 25 0.992 -4.582 3.954 1.00 0.00 C ATOM 358 NZ LYS A 25 0.042 -4.381 5.084 1.00 0.00 N ATOM 0 H LYS A 25 0.507 -3.966 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.636 -3.105 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.150 -1.974 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.001 -2.100 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.241 -4.570 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.079 -3.653 1.929 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.694 -4.117 2.708 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.093 -5.632 2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.529 -5.520 4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.736 -3.785 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.567 -4.374 5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.452 -3.474 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.653 -5.155 5.095 1.00 0.00 H new ATOM 372 N ARG A 26 -1.234 -0.517 -0.125 1.00 0.00 N ATOM 373 CA ARG A 26 -1.474 0.745 -0.815 1.00 0.00 C ATOM 374 C ARG A 26 -0.657 1.871 -0.191 1.00 0.00 C ATOM 375 O ARG A 26 -0.589 2.000 1.032 1.00 0.00 O ATOM 376 CB ARG A 26 -2.963 1.097 -0.775 1.00 0.00 C ATOM 377 CG ARG A 26 -3.305 2.381 -1.514 1.00 0.00 C ATOM 378 CD ARG A 26 -4.411 3.151 -0.811 1.00 0.00 C ATOM 379 NE ARG A 26 -4.030 3.541 0.545 1.00 0.00 N ATOM 380 CZ ARG A 26 -4.869 4.090 1.415 1.00 0.00 C ATOM 381 NH1 ARG A 26 -6.131 4.312 1.075 1.00 0.00 N ATOM 382 NH2 ARG A 26 -4.447 4.417 2.630 1.00 0.00 N ATOM 0 H ARG A 26 -1.305 -0.462 0.891 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.163 0.627 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.534 0.275 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.278 1.191 0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.416 3.007 -1.589 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.615 2.145 -2.532 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.656 4.042 -1.389 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.311 2.538 -0.772 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.066 3.383 0.839 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.460 4.061 0.143 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.773 4.734 1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.477 4.247 2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.092 4.839 3.298 1.00 0.00 H new ATOM 396 N LEU A 27 -0.037 2.685 -1.039 1.00 0.00 N ATOM 397 CA LEU A 27 0.777 3.801 -0.570 1.00 0.00 C ATOM 398 C LEU A 27 -0.064 5.065 -0.425 1.00 0.00 C ATOM 399 O LEU A 27 -1.077 5.248 -1.100 1.00 0.00 O ATOM 400 CB LEU A 27 1.936 4.054 -1.537 1.00 0.00 C ATOM 401 CG LEU A 27 2.997 2.955 -1.615 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.078 3.328 -2.617 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.603 2.702 -0.243 1.00 0.00 C ATOM 0 H LEU A 27 -0.082 2.593 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 27 1.179 3.540 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.524 4.205 -2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.426 4.985 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 27 2.518 2.036 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.824 2.535 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.631 3.459 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.555 4.258 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.356 1.917 -0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.068 3.617 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.820 2.390 0.449 1.00 0.00 H new ATOM 415 N PRO A 28 0.366 5.962 0.476 1.00 0.00 N ATOM 416 CA PRO A 28 -0.332 7.226 0.729 1.00 0.00 C ATOM 417 C PRO A 28 -0.213 8.198 -0.440 1.00 0.00 C ATOM 418 O PRO A 28 -0.706 9.325 -0.377 1.00 0.00 O ATOM 419 CB PRO A 28 0.382 7.785 1.963 1.00 0.00 C ATOM 420 CG PRO A 28 1.741 7.175 1.921 1.00 0.00 C ATOM 421 CD PRO A 28 1.565 5.811 1.316 1.00 0.00 C ATOM 0 HA PRO A 28 -1.403 7.079 0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.435 8.873 1.931 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.144 7.518 2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.422 7.781 1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.169 7.106 2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.434 5.518 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.426 5.047 2.081 1.00 0.00 H new ATOM 429 N CYS A 29 0.443 7.755 -1.508 1.00 0.00 N ATOM 430 CA CYS A 29 0.626 8.585 -2.692 1.00 0.00 C ATOM 431 C CYS A 29 -0.271 8.112 -3.833 1.00 0.00 C ATOM 432 O CYS A 29 -0.262 8.685 -4.921 1.00 0.00 O ATOM 433 CB CYS A 29 2.090 8.560 -3.136 1.00 0.00 C ATOM 434 SG CYS A 29 2.836 6.898 -3.144 1.00 0.00 S ATOM 0 H CYS A 29 0.857 6.825 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 29 0.348 9.607 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.162 8.984 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.670 9.204 -2.475 1.00 0.00 H new ATOM 439 N ASN A 30 -1.043 7.062 -3.573 1.00 0.00 N ATOM 440 CA ASN A 30 -1.946 6.511 -4.578 1.00 0.00 C ATOM 441 C ASN A 30 -1.204 5.565 -5.516 1.00 0.00 C ATOM 442 O ASN A 30 -1.364 5.631 -6.735 1.00 0.00 O ATOM 443 CB ASN A 30 -2.597 7.639 -5.382 1.00 0.00 C ATOM 444 CG ASN A 30 -4.048 7.348 -5.716 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.490 6.200 -5.664 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.795 8.389 -6.062 1.00 0.00 N ATOM 0 H ASN A 30 -1.062 6.576 -2.676 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.723 5.947 -4.062 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.537 8.568 -4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.038 7.793 -6.305 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.778 8.255 -6.298 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.386 9.323 -6.091 1.00 0.00 H new ATOM 453 N HIS A 31 -0.393 4.684 -4.939 1.00 0.00 N ATOM 454 CA HIS A 31 0.374 3.723 -5.724 1.00 0.00 C ATOM 455 C HIS A 31 0.492 2.391 -4.988 1.00 0.00 C ATOM 456 O HIS A 31 1.193 2.289 -3.981 1.00 0.00 O ATOM 457 CB HIS A 31 1.766 4.277 -6.028 1.00 0.00 C ATOM 458 CG HIS A 31 1.746 5.537 -6.836 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.356 6.704 -6.424 1.00 0.00 N ATOM 460 CD2 HIS A 31 1.188 5.811 -8.038 1.00 0.00 C ATOM 461 CE1 HIS A 31 2.171 7.641 -7.337 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.464 7.124 -8.327 1.00 0.00 N ATOM 0 H HIS A 31 -0.250 4.616 -3.931 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.154 3.553 -6.662 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.286 4.466 -5.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.340 3.521 -6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.629 5.124 -8.656 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.535 8.656 -7.284 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.171 7.620 -9.169 1.00 0.00 H new ATOM 470 N ILE A 32 -0.198 1.377 -5.496 1.00 0.00 N ATOM 471 CA ILE A 32 -0.171 0.054 -4.886 1.00 0.00 C ATOM 472 C ILE A 32 0.827 -0.857 -5.594 1.00 0.00 C ATOM 473 O ILE A 32 0.943 -0.833 -6.820 1.00 0.00 O ATOM 474 CB ILE A 32 -1.560 -0.608 -4.913 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.504 0.098 -3.937 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.450 -2.087 -4.573 1.00 0.00 C ATOM 477 CD1 ILE A 32 -3.858 0.419 -4.532 1.00 0.00 C ATOM 0 H ILE A 32 -0.783 1.446 -6.329 1.00 0.00 H new ATOM 0 HA ILE A 32 0.136 0.191 -3.849 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.970 -0.516 -5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.642 -0.532 -3.058 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.037 1.022 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.441 -2.540 -4.596 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.808 -2.581 -5.302 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.023 -2.201 -3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.475 0.918 -3.785 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.731 1.074 -5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.345 -0.504 -4.847 1.00 0.00 H new ATOM 489 N PHE A 33 1.544 -1.661 -4.816 1.00 0.00 N ATOM 490 CA PHE A 33 2.532 -2.580 -5.369 1.00 0.00 C ATOM 491 C PHE A 33 2.622 -3.850 -4.528 1.00 0.00 C ATOM 492 O PHE A 33 2.279 -3.851 -3.346 1.00 0.00 O ATOM 493 CB PHE A 33 3.903 -1.905 -5.443 1.00 0.00 C ATOM 494 CG PHE A 33 3.876 -0.566 -6.124 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.929 0.603 -5.382 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.796 -0.477 -7.504 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.904 1.837 -6.005 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.772 0.753 -8.132 1.00 0.00 C ATOM 499 CZ PHE A 33 3.825 1.913 -7.382 1.00 0.00 C ATOM 0 H PHE A 33 1.459 -1.695 -3.800 1.00 0.00 H new ATOM 0 HA PHE A 33 2.215 -2.853 -6.376 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.294 -1.782 -4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.593 -2.560 -5.974 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.991 0.550 -4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.752 -1.379 -8.096 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.946 2.741 -5.415 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.712 0.808 -9.209 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.805 2.876 -7.871 1.00 0.00 H new ATOM 509 N HIS A 34 3.087 -4.931 -5.147 1.00 0.00 N ATOM 510 CA HIS A 34 3.224 -6.208 -4.457 1.00 0.00 C ATOM 511 C HIS A 34 3.867 -6.019 -3.086 1.00 0.00 C ATOM 512 O HIS A 34 4.816 -5.249 -2.934 1.00 0.00 O ATOM 513 CB HIS A 34 4.056 -7.178 -5.294 1.00 0.00 C ATOM 514 CG HIS A 34 3.327 -7.720 -6.486 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.897 -7.817 -7.737 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.067 -8.197 -6.610 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.019 -8.328 -8.581 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.900 -8.568 -7.921 1.00 0.00 N ATOM 0 H HIS A 34 3.375 -4.947 -6.125 1.00 0.00 H new ATOM 0 HA HIS A 34 2.227 -6.625 -4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.960 -6.671 -5.631 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.373 -8.009 -4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.330 -8.272 -5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.187 -8.517 -9.631 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.050 -8.965 -8.321 1.00 0.00 H new ATOM 526 N THR A 35 3.343 -6.726 -2.090 1.00 0.00 N ATOM 527 CA THR A 35 3.865 -6.635 -0.732 1.00 0.00 C ATOM 528 C THR A 35 5.296 -7.154 -0.656 1.00 0.00 C ATOM 529 O THR A 35 6.030 -6.843 0.281 1.00 0.00 O ATOM 530 CB THR A 35 2.990 -7.425 0.261 1.00 0.00 C ATOM 531 OG1 THR A 35 1.607 -7.133 0.034 1.00 0.00 O ATOM 532 CG2 THR A 35 3.358 -7.083 1.697 1.00 0.00 C ATOM 0 H THR A 35 2.558 -7.368 -2.198 1.00 0.00 H new ATOM 0 HA THR A 35 3.850 -5.580 -0.458 1.00 0.00 H new ATOM 0 HB THR A 35 3.167 -8.489 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.224 -7.808 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.727 -7.652 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.404 -7.334 1.874 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.207 -6.017 1.867 1.00 0.00 H new ATOM 540 N SER A 36 5.686 -7.946 -1.650 1.00 0.00 N ATOM 541 CA SER A 36 7.029 -8.512 -1.693 1.00 0.00 C ATOM 542 C SER A 36 7.970 -7.616 -2.493 1.00 0.00 C ATOM 543 O SER A 36 9.133 -7.437 -2.130 1.00 0.00 O ATOM 544 CB SER A 36 6.996 -9.912 -2.309 1.00 0.00 C ATOM 545 OG SER A 36 5.861 -10.636 -1.867 1.00 0.00 O ATOM 0 H SER A 36 5.091 -8.210 -2.436 1.00 0.00 H new ATOM 0 HA SER A 36 7.400 -8.581 -0.671 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.981 -9.834 -3.396 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.904 -10.453 -2.040 1.00 0.00 H new ATOM 0 HG SER A 36 5.862 -11.527 -2.276 1.00 0.00 H new ATOM 551 N CYS A 37 7.458 -7.053 -3.582 1.00 0.00 N ATOM 552 CA CYS A 37 8.250 -6.176 -4.435 1.00 0.00 C ATOM 553 C CYS A 37 8.589 -4.875 -3.711 1.00 0.00 C ATOM 554 O CYS A 37 9.580 -4.216 -4.028 1.00 0.00 O ATOM 555 CB CYS A 37 7.494 -5.868 -5.729 1.00 0.00 C ATOM 556 SG CYS A 37 7.227 -7.321 -6.796 1.00 0.00 S ATOM 0 H CYS A 37 6.497 -7.189 -3.895 1.00 0.00 H new ATOM 0 HA CYS A 37 9.179 -6.691 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.527 -5.432 -5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.047 -5.115 -6.290 1.00 0.00 H new ATOM 561 N LEU A 38 7.762 -4.513 -2.737 1.00 0.00 N ATOM 562 CA LEU A 38 7.973 -3.293 -1.967 1.00 0.00 C ATOM 563 C LEU A 38 9.084 -3.484 -0.938 1.00 0.00 C ATOM 564 O LEU A 38 10.057 -2.730 -0.915 1.00 0.00 O ATOM 565 CB LEU A 38 6.678 -2.878 -1.265 1.00 0.00 C ATOM 566 CG LEU A 38 5.619 -2.218 -2.148 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.420 -1.793 -1.315 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.208 -1.025 -2.886 1.00 0.00 C ATOM 0 H LEU A 38 6.938 -5.048 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 38 8.273 -2.505 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.238 -3.763 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.930 -2.190 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 38 5.283 -2.946 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.676 -1.325 -1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.983 -2.668 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.740 -1.081 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.440 -0.568 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.572 -0.294 -2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.035 -1.358 -3.514 1.00 0.00 H new ATOM 580 N ARG A 39 8.932 -4.497 -0.093 1.00 0.00 N ATOM 581 CA ARG A 39 9.923 -4.788 0.937 1.00 0.00 C ATOM 582 C ARG A 39 11.311 -4.951 0.324 1.00 0.00 C ATOM 583 O ARG A 39 12.323 -4.740 0.992 1.00 0.00 O ATOM 584 CB ARG A 39 9.538 -6.055 1.702 1.00 0.00 C ATOM 585 CG ARG A 39 8.252 -5.917 2.501 1.00 0.00 C ATOM 586 CD ARG A 39 8.160 -6.972 3.592 1.00 0.00 C ATOM 587 NE ARG A 39 7.642 -6.422 4.843 1.00 0.00 N ATOM 588 CZ ARG A 39 8.329 -5.594 5.621 1.00 0.00 C ATOM 589 NH1 ARG A 39 9.555 -5.221 5.281 1.00 0.00 N ATOM 590 NH2 ARG A 39 7.789 -5.135 6.744 1.00 0.00 N ATOM 0 H ARG A 39 8.133 -5.131 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 39 9.948 -3.948 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.430 -6.877 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.350 -6.321 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.205 -4.924 2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.395 -6.007 1.833 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.514 -7.784 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.147 -7.401 3.766 1.00 0.00 H new ATOM 0 HE ARG A 39 6.702 -6.689 5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.974 -5.570 4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.079 -4.585 5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.846 -5.419 7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.317 -4.499 7.341 1.00 0.00 H new ATOM 604 N SER A 40 11.350 -5.329 -0.949 1.00 0.00 N ATOM 605 CA SER A 40 12.613 -5.526 -1.650 1.00 0.00 C ATOM 606 C SER A 40 13.058 -4.240 -2.339 1.00 0.00 C ATOM 607 O SER A 40 14.250 -4.013 -2.546 1.00 0.00 O ATOM 608 CB SER A 40 12.480 -6.650 -2.679 1.00 0.00 C ATOM 609 OG SER A 40 13.640 -7.465 -2.697 1.00 0.00 O ATOM 0 H SER A 40 10.521 -5.505 -1.517 1.00 0.00 H new ATOM 0 HA SER A 40 13.368 -5.804 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.607 -7.260 -2.446 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.316 -6.224 -3.669 1.00 0.00 H new ATOM 0 HG SER A 40 13.529 -8.177 -3.361 1.00 0.00 H new ATOM 615 N TRP A 41 12.091 -3.402 -2.694 1.00 0.00 N ATOM 616 CA TRP A 41 12.381 -2.137 -3.361 1.00 0.00 C ATOM 617 C TRP A 41 12.885 -1.099 -2.364 1.00 0.00 C ATOM 618 O TRP A 41 13.839 -0.371 -2.640 1.00 0.00 O ATOM 619 CB TRP A 41 11.133 -1.615 -4.074 1.00 0.00 C ATOM 620 CG TRP A 41 11.384 -0.377 -4.880 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.217 0.916 -4.472 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.846 -0.315 -6.234 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.547 1.778 -5.490 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.937 1.047 -6.582 1.00 0.00 C ATOM 625 CE3 TRP A 41 12.194 -1.277 -7.186 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.360 1.467 -7.840 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.612 -0.859 -8.434 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.693 0.503 -8.752 1.00 0.00 C ATOM 0 H TRP A 41 11.099 -3.575 -2.531 1.00 0.00 H new ATOM 0 HA TRP A 41 13.164 -2.314 -4.098 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.745 -2.394 -4.730 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.360 -1.408 -3.334 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.876 1.217 -3.493 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.508 2.796 -5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.137 -2.329 -6.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.423 2.516 -8.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.881 -1.595 -9.178 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.025 0.798 -9.737 1.00 0.00 H new ATOM 639 N PHE A 42 12.238 -1.037 -1.205 1.00 0.00 N ATOM 640 CA PHE A 42 12.621 -0.085 -0.167 1.00 0.00 C ATOM 641 C PHE A 42 13.974 -0.453 0.434 1.00 0.00 C ATOM 642 O PHE A 42 14.558 0.322 1.192 1.00 0.00 O ATOM 643 CB PHE A 42 11.557 -0.043 0.932 1.00 0.00 C ATOM 644 CG PHE A 42 10.316 0.706 0.536 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.124 1.110 -0.775 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.342 1.005 1.476 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.983 1.799 -1.143 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.200 1.693 1.114 1.00 0.00 C ATOM 649 CZ PHE A 42 8.021 2.091 -0.197 1.00 0.00 C ATOM 0 H PHE A 42 11.447 -1.633 -0.960 1.00 0.00 H new ATOM 0 HA PHE A 42 12.702 0.901 -0.624 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.285 -1.063 1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.983 0.420 1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 42 10.874 0.884 -1.518 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.477 0.697 2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.845 2.108 -2.169 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.448 1.920 1.855 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.129 2.630 -0.481 1.00 0.00 H new ATOM 659 N GLN A 43 14.466 -1.639 0.091 1.00 0.00 N ATOM 660 CA GLN A 43 15.749 -2.110 0.599 1.00 0.00 C ATOM 661 C GLN A 43 16.889 -1.230 0.095 1.00 0.00 C ATOM 662 O GLN A 43 17.836 -0.944 0.827 1.00 0.00 O ATOM 663 CB GLN A 43 15.987 -3.561 0.178 1.00 0.00 C ATOM 664 CG GLN A 43 15.379 -4.577 1.133 1.00 0.00 C ATOM 665 CD GLN A 43 16.416 -5.505 1.735 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.611 -5.205 1.730 1.00 0.00 O ATOM 667 NE2 GLN A 43 15.964 -6.637 2.259 1.00 0.00 N ATOM 0 H GLN A 43 13.996 -2.291 -0.536 1.00 0.00 H new ATOM 0 HA GLN A 43 15.723 -2.054 1.687 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.571 -3.715 -0.817 1.00 0.00 H new ATOM 0 HB3 GLN A 43 17.060 -3.739 0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.859 -4.051 1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.633 -5.168 0.602 1.00 0.00 H new ATOM 0 HE21 GLN A 43 14.965 -6.844 2.241 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.615 -7.300 2.680 1.00 0.00 H new ATOM 676 N ARG A 44 16.791 -0.804 -1.161 1.00 0.00 N ATOM 677 CA ARG A 44 17.814 0.041 -1.763 1.00 0.00 C ATOM 678 C ARG A 44 17.197 1.310 -2.346 1.00 0.00 C ATOM 679 O ARG A 44 17.909 2.245 -2.712 1.00 0.00 O ATOM 680 CB ARG A 44 18.560 -0.724 -2.857 1.00 0.00 C ATOM 681 CG ARG A 44 19.127 -2.055 -2.390 1.00 0.00 C ATOM 682 CD ARG A 44 20.161 -2.595 -3.366 1.00 0.00 C ATOM 683 NE ARG A 44 20.602 -3.940 -3.008 1.00 0.00 N ATOM 684 CZ ARG A 44 21.502 -4.627 -3.703 1.00 0.00 C ATOM 685 NH1 ARG A 44 22.052 -4.099 -4.787 1.00 0.00 N ATOM 686 NH2 ARG A 44 21.851 -5.847 -3.314 1.00 0.00 N ATOM 0 H ARG A 44 16.013 -1.031 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 44 18.520 0.325 -0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.882 -0.900 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.374 -0.103 -3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.582 -1.933 -1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 44 18.318 -2.777 -2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.739 -2.607 -4.371 1.00 0.00 H new ATOM 0 HD3 ARG A 44 21.021 -1.926 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 44 20.197 -4.376 -2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 44 21.785 -3.162 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 44 22.743 -4.629 -5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 44 21.428 -6.257 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 44 22.542 -6.374 -3.848 1.00 0.00 H new ATOM 700 N GLN A 45 15.871 1.332 -2.430 1.00 0.00 N ATOM 701 CA GLN A 45 15.159 2.485 -2.969 1.00 0.00 C ATOM 702 C GLN A 45 13.907 2.783 -2.152 1.00 0.00 C ATOM 703 O GLN A 45 12.850 2.197 -2.384 1.00 0.00 O ATOM 704 CB GLN A 45 14.782 2.239 -4.432 1.00 0.00 C ATOM 705 CG GLN A 45 15.969 2.274 -5.380 1.00 0.00 C ATOM 706 CD GLN A 45 16.834 1.034 -5.279 1.00 0.00 C ATOM 707 OE1 GLN A 45 18.023 1.116 -4.968 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.242 -0.125 -5.543 1.00 0.00 N ATOM 0 H GLN A 45 15.268 0.565 -2.132 1.00 0.00 H new ATOM 0 HA GLN A 45 15.821 3.349 -2.912 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.291 1.269 -4.514 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.057 2.991 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.609 2.378 -6.403 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.575 3.154 -5.164 1.00 0.00 H new ATOM 0 HE21 GLN A 45 15.254 -0.147 -5.797 1.00 0.00 H new ATOM 0 HE22 GLN A 45 16.775 -0.993 -5.492 1.00 0.00 H new ATOM 717 N GLN A 46 14.035 3.697 -1.195 1.00 0.00 N ATOM 718 CA GLN A 46 12.912 4.072 -0.343 1.00 0.00 C ATOM 719 C GLN A 46 11.925 4.955 -1.099 1.00 0.00 C ATOM 720 O GLN A 46 10.955 5.452 -0.527 1.00 0.00 O ATOM 721 CB GLN A 46 13.414 4.800 0.906 1.00 0.00 C ATOM 722 CG GLN A 46 13.388 6.314 0.779 1.00 0.00 C ATOM 723 CD GLN A 46 14.168 6.812 -0.422 1.00 0.00 C ATOM 724 OE1 GLN A 46 14.904 6.055 -1.057 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.012 8.092 -0.741 1.00 0.00 N ATOM 0 H GLN A 46 14.904 4.191 -0.990 1.00 0.00 H new ATOM 0 HA GLN A 46 12.397 3.160 -0.041 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.803 4.505 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.434 4.479 1.118 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.354 6.651 0.701 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.800 6.758 1.685 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.392 8.684 -0.188 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.512 8.483 -1.539 1.00 0.00 H new ATOM 734 N THR A 47 12.180 5.149 -2.389 1.00 0.00 N ATOM 735 CA THR A 47 11.316 5.973 -3.225 1.00 0.00 C ATOM 736 C THR A 47 10.352 5.115 -4.036 1.00 0.00 C ATOM 737 O THR A 47 10.686 3.999 -4.436 1.00 0.00 O ATOM 738 CB THR A 47 12.137 6.853 -4.187 1.00 0.00 C ATOM 739 OG1 THR A 47 13.516 6.467 -4.147 1.00 0.00 O ATOM 740 CG2 THR A 47 12.005 8.324 -3.822 1.00 0.00 C ATOM 0 H THR A 47 12.979 4.746 -2.878 1.00 0.00 H new ATOM 0 HA THR A 47 10.747 6.615 -2.553 1.00 0.00 H new ATOM 0 HB THR A 47 11.749 6.710 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.031 7.030 -4.762 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.593 8.925 -4.515 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.958 8.621 -3.882 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.369 8.481 -2.807 1.00 0.00 H new ATOM 748 N CYS A 48 9.155 5.641 -4.274 1.00 0.00 N ATOM 749 CA CYS A 48 8.142 4.922 -5.037 1.00 0.00 C ATOM 750 C CYS A 48 8.707 4.441 -6.372 1.00 0.00 C ATOM 751 O CYS A 48 9.456 5.146 -7.047 1.00 0.00 O ATOM 752 CB CYS A 48 6.926 5.818 -5.279 1.00 0.00 C ATOM 753 SG CYS A 48 5.328 5.000 -4.973 1.00 0.00 S ATOM 0 H CYS A 48 8.863 6.563 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 48 7.835 4.052 -4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.001 6.696 -4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.949 6.173 -6.309 1.00 0.00 H new ATOM 758 N PRO A 49 8.339 3.211 -6.760 1.00 0.00 N ATOM 759 CA PRO A 49 8.796 2.608 -8.015 1.00 0.00 C ATOM 760 C PRO A 49 8.185 3.282 -9.239 1.00 0.00 C ATOM 761 O PRO A 49 8.446 2.886 -10.375 1.00 0.00 O ATOM 762 CB PRO A 49 8.313 1.159 -7.907 1.00 0.00 C ATOM 763 CG PRO A 49 7.148 1.214 -6.982 1.00 0.00 C ATOM 764 CD PRO A 49 7.448 2.314 -6.003 1.00 0.00 C ATOM 0 HA PRO A 49 9.874 2.705 -8.145 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.026 0.764 -8.882 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.097 0.509 -7.518 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.226 1.417 -7.527 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.012 0.262 -6.469 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.540 2.826 -5.683 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.932 1.931 -5.104 1.00 0.00 H new ATOM 772 N THR A 50 7.370 4.306 -8.999 1.00 0.00 N ATOM 773 CA THR A 50 6.722 5.036 -10.081 1.00 0.00 C ATOM 774 C THR A 50 6.831 6.542 -9.872 1.00 0.00 C ATOM 775 O THR A 50 7.271 7.273 -10.759 1.00 0.00 O ATOM 776 CB THR A 50 5.236 4.652 -10.206 1.00 0.00 C ATOM 777 OG1 THR A 50 4.647 5.331 -11.322 1.00 0.00 O ATOM 778 CG2 THR A 50 4.478 5.004 -8.935 1.00 0.00 C ATOM 0 H THR A 50 7.144 4.648 -8.065 1.00 0.00 H new ATOM 0 HA THR A 50 7.239 4.762 -11.001 1.00 0.00 H new ATOM 0 HB THR A 50 5.173 3.575 -10.362 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.702 5.081 -11.396 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.431 4.724 -9.047 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.910 4.464 -8.092 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.549 6.077 -8.754 1.00 0.00 H new ATOM 786 N CYS A 51 6.428 7.000 -8.691 1.00 0.00 N ATOM 787 CA CYS A 51 6.480 8.420 -8.363 1.00 0.00 C ATOM 788 C CYS A 51 7.735 8.747 -7.559 1.00 0.00 C ATOM 789 O CYS A 51 7.998 9.907 -7.245 1.00 0.00 O ATOM 790 CB CYS A 51 5.235 8.829 -7.574 1.00 0.00 C ATOM 791 SG CYS A 51 5.331 8.464 -5.792 1.00 0.00 S ATOM 0 H CYS A 51 6.062 6.408 -7.945 1.00 0.00 H new ATOM 0 HA CYS A 51 6.511 8.982 -9.297 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.069 9.898 -7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.368 8.317 -7.993 1.00 0.00 H new ATOM 796 N ARG A 52 8.506 7.715 -7.231 1.00 0.00 N ATOM 797 CA ARG A 52 9.732 7.892 -6.463 1.00 0.00 C ATOM 798 C ARG A 52 9.587 9.034 -5.461 1.00 0.00 C ATOM 799 O ARG A 52 10.483 9.866 -5.318 1.00 0.00 O ATOM 800 CB ARG A 52 10.910 8.168 -7.400 1.00 0.00 C ATOM 801 CG ARG A 52 10.523 8.923 -8.660 1.00 0.00 C ATOM 802 CD ARG A 52 10.406 10.417 -8.402 1.00 0.00 C ATOM 803 NE ARG A 52 9.441 11.053 -9.295 1.00 0.00 N ATOM 804 CZ ARG A 52 9.739 11.474 -10.519 1.00 0.00 C ATOM 805 NH1 ARG A 52 10.969 11.325 -10.995 1.00 0.00 N ATOM 806 NH2 ARG A 52 8.806 12.043 -11.272 1.00 0.00 N ATOM 0 H ARG A 52 8.303 6.748 -7.485 1.00 0.00 H new ATOM 0 HA ARG A 52 9.922 6.971 -5.912 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.665 8.740 -6.861 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.369 7.220 -7.681 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.268 8.744 -9.436 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.573 8.542 -9.036 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.107 10.584 -7.367 1.00 0.00 H new ATOM 0 HD3 ARG A 52 11.382 10.885 -8.531 1.00 0.00 H new ATOM 0 HE ARG A 52 8.486 11.181 -8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.689 10.886 -10.420 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.195 11.649 -11.935 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.859 12.157 -10.911 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.036 12.366 -12.212 1.00 0.00 H new ATOM 820 N MET A 53 8.452 9.067 -4.771 1.00 0.00 N ATOM 821 CA MET A 53 8.190 10.106 -3.782 1.00 0.00 C ATOM 822 C MET A 53 8.392 9.575 -2.367 1.00 0.00 C ATOM 823 O MET A 53 7.660 8.694 -1.914 1.00 0.00 O ATOM 824 CB MET A 53 6.766 10.643 -3.939 1.00 0.00 C ATOM 825 CG MET A 53 6.458 11.825 -3.035 1.00 0.00 C ATOM 826 SD MET A 53 5.082 12.822 -3.639 1.00 0.00 S ATOM 827 CE MET A 53 3.710 11.704 -3.369 1.00 0.00 C ATOM 0 H MET A 53 7.699 8.387 -4.878 1.00 0.00 H new ATOM 0 HA MET A 53 8.898 10.918 -3.950 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.611 10.940 -4.976 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.059 9.841 -3.728 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.226 11.461 -2.034 1.00 0.00 H new ATOM 0 HG3 MET A 53 7.345 12.452 -2.948 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.784 12.179 -3.694 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.869 10.789 -3.940 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.641 11.463 -2.308 1.00 0.00 H new ATOM 837 N ASP A 54 9.388 10.113 -1.674 1.00 0.00 N ATOM 838 CA ASP A 54 9.686 9.693 -0.309 1.00 0.00 C ATOM 839 C ASP A 54 8.405 9.362 0.449 1.00 0.00 C ATOM 840 O ASP A 54 7.472 10.164 0.495 1.00 0.00 O ATOM 841 CB ASP A 54 10.460 10.788 0.427 1.00 0.00 C ATOM 842 CG ASP A 54 10.322 10.681 1.933 1.00 0.00 C ATOM 843 OD1 ASP A 54 9.258 11.068 2.461 1.00 0.00 O ATOM 844 OD2 ASP A 54 11.278 10.211 2.585 1.00 0.00 O ATOM 0 H ASP A 54 10.004 10.842 -2.035 1.00 0.00 H new ATOM 0 HA ASP A 54 10.301 8.794 -0.358 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.514 10.728 0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.102 11.764 0.101 1.00 0.00 H new ATOM 849 N VAL A 55 8.365 8.172 1.042 1.00 0.00 N ATOM 850 CA VAL A 55 7.198 7.734 1.799 1.00 0.00 C ATOM 851 C VAL A 55 7.544 7.521 3.268 1.00 0.00 C ATOM 852 O VAL A 55 6.767 7.872 4.157 1.00 0.00 O ATOM 853 CB VAL A 55 6.616 6.428 1.225 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.867 6.701 -0.070 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.719 5.405 1.006 1.00 0.00 C ATOM 0 H VAL A 55 9.127 7.495 1.013 1.00 0.00 H new ATOM 0 HA VAL A 55 6.451 8.524 1.716 1.00 0.00 H new ATOM 0 HB VAL A 55 5.909 6.018 1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.463 5.767 -0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.051 7.397 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.550 7.135 -0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.290 4.489 0.600 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.452 5.804 0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.207 5.187 1.956 1.00 0.00 H new ATOM 865 N LEU A 56 8.715 6.945 3.517 1.00 0.00 N ATOM 866 CA LEU A 56 9.165 6.686 4.880 1.00 0.00 C ATOM 867 C LEU A 56 8.794 7.840 5.805 1.00 0.00 C ATOM 868 O LEU A 56 9.406 7.985 6.863 1.00 0.00 O ATOM 869 CB LEU A 56 10.678 6.463 4.905 1.00 0.00 C ATOM 870 CG LEU A 56 11.141 5.012 5.033 1.00 0.00 C ATOM 871 CD1 LEU A 56 10.722 4.435 6.376 1.00 0.00 C ATOM 872 CD2 LEU A 56 10.585 4.172 3.892 1.00 0.00 C ATOM 0 H LEU A 56 9.370 6.649 2.793 1.00 0.00 H new ATOM 0 HA LEU A 56 8.665 5.785 5.236 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.101 6.879 3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.095 7.031 5.737 1.00 0.00 H new ATOM 0 HG LEU A 56 12.229 4.991 4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.060 3.401 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.169 5.021 7.179 1.00 0.00 H new ATOM 0 HD13 LEU A 56 9.636 4.469 6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.925 3.142 3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.496 4.199 3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.936 4.573 2.941 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.665 -6.805 -8.249 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.805 6.723 -5.196 1.00 0.00 ZN