USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 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 ILE N :NH3+ 170:sc= -3.73! (180deg=-4.33!) USER MOD Single : A 4 HIS : no HD1:sc= -5.46! K(o=-5.5!,f=-3.4) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0726 USER MOD Single : A 6 THR OG1 : rot -61:sc= 0.623 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.76 K(o=-1.8,f=-2.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -131:sc= 0 (180deg=-0.0295) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 52:sc= 1.05 USER MOD Single : A 38 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.589) USER MOD Single : A 44 CYS SG : rot -7:sc= -1.02 USER MOD Single : A 47 THR OG1 : rot -61:sc= 1.13 USER MOD Single : A 50 SER OG : rot 50:sc= -0.85 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -120:sc= 1.1 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -158:sc= -1.88 (180deg=-3.58!) USER MOD Single : A 66 ASN : amide:sc= -2.81! C(o=-2.8!,f=-3!) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.218 K(o=-0.22,f=-1.4!) USER MOD Single : B 196 THR OG1 : rot -55:sc= 0.881 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.466 17.170 -7.149 1.00 0.00 N ATOM 2 CA ILE A 1 -4.051 15.805 -7.084 1.00 0.00 C ATOM 3 C ILE A 1 -4.404 15.426 -5.650 1.00 0.00 C ATOM 4 O ILE A 1 -4.096 16.155 -4.708 1.00 0.00 O ATOM 5 CB ILE A 1 -3.085 14.742 -7.649 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.652 14.996 -7.161 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.150 14.712 -9.169 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.942 16.131 -7.874 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.081 17.338 -8.100 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.204 17.874 -6.945 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.703 17.255 -6.447 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.955 15.827 -7.693 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.395 13.764 -7.280 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.677 15.213 -6.093 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.070 14.083 -7.287 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.462 13.956 -9.548 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.165 14.470 -9.485 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.870 15.688 -9.564 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.064 16.243 -7.469 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.881 15.910 -8.940 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.498 17.057 -7.727 1.00 0.00 H new ATOM 22 N VAL A 2 -5.045 14.271 -5.494 1.00 0.00 N ATOM 23 CA VAL A 2 -5.433 13.782 -4.177 1.00 0.00 C ATOM 24 C VAL A 2 -5.037 12.321 -4.017 1.00 0.00 C ATOM 25 O VAL A 2 -4.463 11.726 -4.929 1.00 0.00 O ATOM 26 CB VAL A 2 -6.948 13.920 -3.939 1.00 0.00 C ATOM 27 CG1 VAL A 2 -7.327 15.377 -3.725 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.729 13.319 -5.096 1.00 0.00 C ATOM 0 H VAL A 2 -5.306 13.657 -6.265 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.910 14.393 -3.441 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.206 13.368 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.402 15.453 -3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.797 15.767 -2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.055 15.957 -4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.797 13.427 -4.909 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.468 13.837 -6.019 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.482 12.262 -5.191 1.00 0.00 H new ATOM 38 N CYS A 3 -5.340 11.739 -2.860 1.00 0.00 N ATOM 39 CA CYS A 3 -4.996 10.340 -2.619 1.00 0.00 C ATOM 40 C CYS A 3 -6.147 9.567 -1.981 1.00 0.00 C ATOM 41 O CYS A 3 -6.571 9.877 -0.868 1.00 0.00 O ATOM 42 CB CYS A 3 -3.758 10.244 -1.730 1.00 0.00 C ATOM 43 SG CYS A 3 -2.938 8.619 -1.792 1.00 0.00 S ATOM 0 H CYS A 3 -5.815 12.204 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.788 9.889 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.046 11.013 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.043 10.458 -0.700 1.00 0.00 H new ATOM 48 N HIS A 4 -6.631 8.547 -2.699 1.00 0.00 N ATOM 49 CA HIS A 4 -7.727 7.693 -2.227 1.00 0.00 C ATOM 50 C HIS A 4 -7.659 7.486 -0.714 1.00 0.00 C ATOM 51 O HIS A 4 -6.574 7.394 -0.140 1.00 0.00 O ATOM 52 CB HIS A 4 -7.687 6.339 -2.940 1.00 0.00 C ATOM 53 CG HIS A 4 -8.660 6.229 -4.073 1.00 0.00 C ATOM 54 ND1 HIS A 4 -9.921 6.787 -4.038 1.00 0.00 N ATOM 55 CD2 HIS A 4 -8.555 5.619 -5.278 1.00 0.00 C ATOM 56 CE1 HIS A 4 -10.548 6.526 -5.170 1.00 0.00 C ATOM 57 NE2 HIS A 4 -9.742 5.819 -5.940 1.00 0.00 N ATOM 0 H HIS A 4 -6.276 8.291 -3.620 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.666 8.196 -2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.680 6.167 -3.319 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.894 5.551 -2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.698 5.077 -5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.550 6.838 -5.423 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.964 5.477 -6.875 1.00 0.00 H new ATOM 66 N THR A 5 -8.823 7.431 -0.076 1.00 0.00 N ATOM 67 CA THR A 5 -8.892 7.252 1.370 1.00 0.00 C ATOM 68 C THR A 5 -8.176 5.973 1.811 1.00 0.00 C ATOM 69 O THR A 5 -7.383 5.406 1.060 1.00 0.00 O ATOM 70 CB THR A 5 -10.353 7.240 1.823 1.00 0.00 C ATOM 71 OG1 THR A 5 -11.173 7.895 0.872 1.00 0.00 O ATOM 72 CG2 THR A 5 -10.571 7.924 3.153 1.00 0.00 C ATOM 0 H THR A 5 -9.730 7.508 -0.536 1.00 0.00 H new ATOM 0 HA THR A 5 -8.380 8.090 1.843 1.00 0.00 H new ATOM 0 HB THR A 5 -10.617 6.187 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.105 7.877 1.176 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.628 7.880 3.416 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.985 7.420 3.922 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.258 8.966 3.082 1.00 0.00 H new ATOM 80 N THR A 6 -8.444 5.537 3.040 1.00 0.00 N ATOM 81 CA THR A 6 -7.804 4.342 3.587 1.00 0.00 C ATOM 82 C THR A 6 -8.608 3.073 3.305 1.00 0.00 C ATOM 83 O THR A 6 -8.750 2.214 4.175 1.00 0.00 O ATOM 84 CB THR A 6 -7.601 4.502 5.094 1.00 0.00 C ATOM 85 OG1 THR A 6 -6.846 3.423 5.617 1.00 0.00 O ATOM 86 CG2 THR A 6 -8.900 4.572 5.868 1.00 0.00 C ATOM 0 H THR A 6 -9.099 5.992 3.676 1.00 0.00 H new ATOM 0 HA THR A 6 -6.839 4.235 3.091 1.00 0.00 H new ATOM 0 HB THR A 6 -7.073 5.448 5.215 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.324 2.582 5.459 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.685 4.685 6.931 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.484 5.425 5.523 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.468 3.656 5.709 1.00 0.00 H new ATOM 94 N ALA A 7 -9.123 2.949 2.087 1.00 0.00 N ATOM 95 CA ALA A 7 -9.896 1.770 1.705 1.00 0.00 C ATOM 96 C ALA A 7 -9.761 1.488 0.213 1.00 0.00 C ATOM 97 O ALA A 7 -9.041 2.193 -0.494 1.00 0.00 O ATOM 98 CB ALA A 7 -11.356 1.941 2.095 1.00 0.00 C ATOM 0 H ALA A 7 -9.021 3.646 1.349 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.496 0.911 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.917 1.053 1.803 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.431 2.079 3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.768 2.814 1.588 1.00 0.00 H new ATOM 104 N THR A 8 -10.446 0.450 -0.264 1.00 0.00 N ATOM 105 CA THR A 8 -10.381 0.084 -1.676 1.00 0.00 C ATOM 106 C THR A 8 -10.835 1.252 -2.569 1.00 0.00 C ATOM 107 O THR A 8 -10.117 2.245 -2.694 1.00 0.00 O ATOM 108 CB THR A 8 -11.200 -1.184 -1.953 1.00 0.00 C ATOM 109 OG1 THR A 8 -11.467 -1.319 -3.337 1.00 0.00 O ATOM 110 CG2 THR A 8 -12.524 -1.229 -1.226 1.00 0.00 C ATOM 0 H THR A 8 -11.048 -0.148 0.302 1.00 0.00 H new ATOM 0 HA THR A 8 -9.342 -0.134 -1.921 1.00 0.00 H new ATOM 0 HB THR A 8 -10.581 -2.002 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.988 -2.134 -3.492 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.043 -2.155 -1.473 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.350 -1.186 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.135 -0.378 -1.529 1.00 0.00 H new ATOM 223 N PRO A 17 -3.621 17.521 0.516 1.00 0.00 N ATOM 224 CA PRO A 17 -3.090 18.887 0.448 1.00 0.00 C ATOM 225 C PRO A 17 -2.317 19.304 1.703 1.00 0.00 C ATOM 226 O PRO A 17 -1.205 19.821 1.602 1.00 0.00 O ATOM 227 CB PRO A 17 -4.341 19.748 0.296 1.00 0.00 C ATOM 228 CG PRO A 17 -5.328 18.866 -0.380 1.00 0.00 C ATOM 229 CD PRO A 17 -5.024 17.463 0.073 1.00 0.00 C ATOM 0 HA PRO A 17 -2.371 18.988 -0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.710 20.085 1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.138 20.641 -0.296 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.347 19.148 -0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.246 18.951 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.685 17.154 0.883 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.156 16.746 -0.737 1.00 0.00 H new ATOM 237 N PRO A 18 -2.897 19.106 2.907 1.00 0.00 N ATOM 238 CA PRO A 18 -2.248 19.486 4.168 1.00 0.00 C ATOM 239 C PRO A 18 -0.808 18.992 4.263 1.00 0.00 C ATOM 240 O PRO A 18 -0.285 18.394 3.324 1.00 0.00 O ATOM 241 CB PRO A 18 -3.116 18.824 5.252 1.00 0.00 C ATOM 242 CG PRO A 18 -4.081 17.946 4.526 1.00 0.00 C ATOM 243 CD PRO A 18 -4.222 18.518 3.146 1.00 0.00 C ATOM 0 HA PRO A 18 -2.181 20.570 4.266 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.503 18.244 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.640 19.574 5.844 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.717 16.920 4.485 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.044 17.922 5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.463 17.750 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.013 19.266 3.096 1.00 0.00 H new ATOM 251 N GLY A 19 -0.173 19.257 5.406 1.00 0.00 N ATOM 252 CA GLY A 19 1.208 18.847 5.620 1.00 0.00 C ATOM 253 C GLY A 19 1.499 17.445 5.118 1.00 0.00 C ATOM 254 O GLY A 19 1.337 16.471 5.853 1.00 0.00 O ATOM 0 H GLY A 19 -0.594 19.752 6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.871 19.551 5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.435 18.899 6.685 1.00 0.00 H new ATOM 258 N GLU A 20 1.929 17.354 3.862 1.00 0.00 N ATOM 259 CA GLU A 20 2.250 16.075 3.230 1.00 0.00 C ATOM 260 C GLU A 20 2.302 16.235 1.714 1.00 0.00 C ATOM 261 O GLU A 20 2.205 17.349 1.199 1.00 0.00 O ATOM 262 CB GLU A 20 1.218 15.006 3.607 1.00 0.00 C ATOM 263 CG GLU A 20 1.701 14.050 4.685 1.00 0.00 C ATOM 264 CD GLU A 20 0.567 13.499 5.527 1.00 0.00 C ATOM 265 OE1 GLU A 20 -0.407 14.243 5.769 1.00 0.00 O ATOM 266 OE2 GLU A 20 0.652 12.325 5.944 1.00 0.00 O ATOM 0 H GLU A 20 2.065 18.162 3.254 1.00 0.00 H new ATOM 0 HA GLU A 20 3.228 15.754 3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.307 15.497 3.949 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.957 14.435 2.716 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.237 13.223 4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.411 14.566 5.331 1.00 0.00 H new ATOM 273 N ASN A 21 2.452 15.121 1.001 1.00 0.00 N ATOM 274 CA ASN A 21 2.512 15.154 -0.458 1.00 0.00 C ATOM 275 C ASN A 21 2.661 13.747 -1.037 1.00 0.00 C ATOM 276 O ASN A 21 1.691 13.152 -1.504 1.00 0.00 O ATOM 277 CB ASN A 21 3.677 16.036 -0.921 1.00 0.00 C ATOM 278 CG ASN A 21 3.232 17.432 -1.304 1.00 0.00 C ATOM 279 OD1 ASN A 21 2.120 17.631 -1.792 1.00 0.00 O ATOM 280 ND2 ASN A 21 4.102 18.412 -1.082 1.00 0.00 N ATOM 0 H ASN A 21 2.534 14.189 1.407 1.00 0.00 H new ATOM 0 HA ASN A 21 1.575 15.576 -0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.418 16.100 -0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.166 15.567 -1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.858 19.374 -1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.014 18.202 -0.675 1.00 0.00 H new ATOM 287 N LEU A 22 3.884 13.230 -1.006 1.00 0.00 N ATOM 288 CA LEU A 22 4.175 11.899 -1.529 1.00 0.00 C ATOM 289 C LEU A 22 3.352 10.831 -0.816 1.00 0.00 C ATOM 290 O LEU A 22 3.776 10.302 0.209 1.00 0.00 O ATOM 291 CB LEU A 22 5.666 11.594 -1.370 1.00 0.00 C ATOM 292 CG LEU A 22 6.151 10.310 -2.045 1.00 0.00 C ATOM 293 CD1 LEU A 22 5.746 9.090 -1.233 1.00 0.00 C ATOM 294 CD2 LEU A 22 5.603 10.217 -3.458 1.00 0.00 C ATOM 0 H LEU A 22 4.695 13.715 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 22 3.907 11.885 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.235 12.432 -1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.895 11.533 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 22 7.239 10.338 -2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.101 8.188 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.186 9.153 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.660 9.054 -1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.957 9.298 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.513 10.212 -3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.945 11.074 -4.038 1.00 0.00 H new ATOM 306 N CYS A 23 2.179 10.515 -1.364 1.00 0.00 N ATOM 307 CA CYS A 23 1.299 9.503 -0.777 1.00 0.00 C ATOM 308 C CYS A 23 1.930 8.114 -0.844 1.00 0.00 C ATOM 309 O CYS A 23 1.404 7.215 -1.500 1.00 0.00 O ATOM 310 CB CYS A 23 -0.053 9.496 -1.487 1.00 0.00 C ATOM 311 SG CYS A 23 -1.404 8.805 -0.479 1.00 0.00 S ATOM 0 H CYS A 23 1.815 10.945 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 23 1.150 9.760 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.309 10.516 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.033 8.920 -2.408 1.00 0.00 H new ATOM 316 N TYR A 24 3.059 7.947 -0.162 1.00 0.00 N ATOM 317 CA TYR A 24 3.773 6.676 -0.144 1.00 0.00 C ATOM 318 C TYR A 24 2.839 5.501 0.137 1.00 0.00 C ATOM 319 O TYR A 24 1.881 5.621 0.899 1.00 0.00 O ATOM 320 CB TYR A 24 4.902 6.720 0.892 1.00 0.00 C ATOM 321 CG TYR A 24 4.447 6.547 2.328 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.126 5.291 2.832 1.00 0.00 C ATOM 323 CD2 TYR A 24 4.353 7.639 3.182 1.00 0.00 C ATOM 324 CE1 TYR A 24 3.725 5.130 4.145 1.00 0.00 C ATOM 325 CE2 TYR A 24 3.951 7.485 4.496 1.00 0.00 C ATOM 326 CZ TYR A 24 3.639 6.228 4.973 1.00 0.00 C ATOM 327 OH TYR A 24 3.241 6.071 6.280 1.00 0.00 O ATOM 0 H TYR A 24 3.501 8.683 0.389 1.00 0.00 H new ATOM 0 HA TYR A 24 4.200 6.523 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.624 5.938 0.657 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.423 7.673 0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.191 4.427 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.598 8.624 2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.480 4.147 4.520 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.881 8.345 5.146 1.00 0.00 H new ATOM 0 HH TYR A 24 3.235 6.943 6.727 1.00 0.00 H new ATOM 337 N ARG A 25 3.136 4.363 -0.486 1.00 0.00 N ATOM 338 CA ARG A 25 2.337 3.158 -0.309 1.00 0.00 C ATOM 339 C ARG A 25 3.239 1.933 -0.180 1.00 0.00 C ATOM 340 O ARG A 25 4.222 1.796 -0.906 1.00 0.00 O ATOM 341 CB ARG A 25 1.370 2.980 -1.483 1.00 0.00 C ATOM 342 CG ARG A 25 2.058 2.623 -2.794 1.00 0.00 C ATOM 343 CD ARG A 25 1.734 1.202 -3.234 1.00 0.00 C ATOM 344 NE ARG A 25 0.990 1.176 -4.491 1.00 0.00 N ATOM 345 CZ ARG A 25 0.638 0.057 -5.121 1.00 0.00 C ATOM 346 NH1 ARG A 25 0.960 -1.126 -4.614 1.00 0.00 N ATOM 347 NH2 ARG A 25 -0.037 0.123 -6.261 1.00 0.00 N ATOM 0 H ARG A 25 3.928 4.252 -1.120 1.00 0.00 H new ATOM 0 HA ARG A 25 1.757 3.262 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.652 2.198 -1.235 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.804 3.902 -1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.748 3.323 -3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.137 2.731 -2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.660 0.638 -3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.152 0.706 -2.458 1.00 0.00 H new ATOM 0 HE ARG A 25 0.725 2.067 -4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.479 -1.181 -3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.688 -1.980 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.286 1.031 -6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.307 -0.734 -6.744 1.00 0.00 H new ATOM 361 N LYS A 26 2.899 1.048 0.750 1.00 0.00 N ATOM 362 CA LYS A 26 3.684 -0.164 0.972 1.00 0.00 C ATOM 363 C LYS A 26 3.375 -1.217 -0.090 1.00 0.00 C ATOM 364 O LYS A 26 2.266 -1.267 -0.620 1.00 0.00 O ATOM 365 CB LYS A 26 3.405 -0.728 2.367 1.00 0.00 C ATOM 366 CG LYS A 26 4.647 -1.250 3.074 1.00 0.00 C ATOM 367 CD LYS A 26 4.764 -0.690 4.484 1.00 0.00 C ATOM 368 CE LYS A 26 5.943 -1.294 5.232 1.00 0.00 C ATOM 369 NZ LYS A 26 6.977 -0.274 5.557 1.00 0.00 N ATOM 0 H LYS A 26 2.088 1.145 1.361 1.00 0.00 H new ATOM 0 HA LYS A 26 4.740 0.098 0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.949 0.050 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.678 -1.536 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.612 -2.339 3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.534 -0.981 2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.879 0.393 4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.844 -0.890 5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.589 -1.758 6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.390 -2.084 4.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.763 -0.726 6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.334 0.151 4.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.558 0.467 6.155 1.00 0.00 H new ATOM 383 N MET A 27 4.361 -2.058 -0.396 1.00 0.00 N ATOM 384 CA MET A 27 4.179 -3.108 -1.396 1.00 0.00 C ATOM 385 C MET A 27 4.926 -4.378 -0.997 1.00 0.00 C ATOM 386 O MET A 27 6.013 -4.654 -1.502 1.00 0.00 O ATOM 387 CB MET A 27 4.657 -2.630 -2.769 1.00 0.00 C ATOM 388 CG MET A 27 6.020 -1.960 -2.741 1.00 0.00 C ATOM 389 SD MET A 27 6.661 -1.618 -4.391 1.00 0.00 S ATOM 390 CE MET A 27 7.243 -3.240 -4.873 1.00 0.00 C ATOM 0 H MET A 27 5.287 -2.034 0.030 1.00 0.00 H new ATOM 0 HA MET A 27 3.115 -3.336 -1.452 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.694 -3.482 -3.448 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.926 -1.931 -3.175 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.950 -1.027 -2.182 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.724 -2.599 -2.208 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.259 -3.162 -5.261 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.235 -3.902 -4.007 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.590 -3.646 -5.645 1.00 0.00 H new ATOM 400 N TRP A 28 4.328 -5.141 -0.087 1.00 0.00 N ATOM 401 CA TRP A 28 4.920 -6.386 0.399 1.00 0.00 C ATOM 402 C TRP A 28 5.165 -7.368 -0.744 1.00 0.00 C ATOM 403 O TRP A 28 4.390 -8.301 -0.951 1.00 0.00 O ATOM 404 CB TRP A 28 4.010 -7.030 1.453 1.00 0.00 C ATOM 405 CG TRP A 28 4.514 -8.350 1.956 1.00 0.00 C ATOM 406 CD1 TRP A 28 4.126 -9.590 1.535 1.00 0.00 C ATOM 407 CD2 TRP A 28 5.499 -8.561 2.973 1.00 0.00 C ATOM 408 NE1 TRP A 28 4.809 -10.558 2.231 1.00 0.00 N ATOM 409 CE2 TRP A 28 5.659 -9.950 3.119 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.262 -7.707 3.775 1.00 0.00 C ATOM 411 CZ2 TRP A 28 6.551 -10.506 4.033 1.00 0.00 C ATOM 412 CZ3 TRP A 28 7.147 -8.260 4.681 1.00 0.00 C ATOM 413 CH2 TRP A 28 7.285 -9.648 4.804 1.00 0.00 C ATOM 0 H TRP A 28 3.426 -4.917 0.333 1.00 0.00 H new ATOM 0 HA TRP A 28 5.882 -6.143 0.851 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.903 -6.346 2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.016 -7.168 1.027 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.390 -9.782 0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.701 -11.565 2.107 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.162 -6.635 3.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.659 -11.576 4.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 7.743 -7.610 5.305 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.985 -10.049 5.522 1.00 0.00 H new ATOM 424 N CYS A 29 6.252 -7.158 -1.478 1.00 0.00 N ATOM 425 CA CYS A 29 6.597 -8.030 -2.594 1.00 0.00 C ATOM 426 C CYS A 29 8.000 -7.728 -3.113 1.00 0.00 C ATOM 427 O CYS A 29 8.281 -6.620 -3.566 1.00 0.00 O ATOM 428 CB CYS A 29 5.578 -7.872 -3.723 1.00 0.00 C ATOM 429 SG CYS A 29 5.193 -9.425 -4.592 1.00 0.00 S ATOM 0 H CYS A 29 6.908 -6.393 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 29 6.578 -9.059 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.657 -7.459 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.958 -7.148 -4.444 1.00 0.00 H new ATOM 434 N ASP A 30 8.876 -8.726 -3.043 1.00 0.00 N ATOM 435 CA ASP A 30 10.252 -8.572 -3.506 1.00 0.00 C ATOM 436 C ASP A 30 10.345 -8.800 -5.014 1.00 0.00 C ATOM 437 O ASP A 30 9.340 -8.742 -5.722 1.00 0.00 O ATOM 438 CB ASP A 30 11.169 -9.550 -2.763 1.00 0.00 C ATOM 439 CG ASP A 30 12.332 -8.852 -2.085 1.00 0.00 C ATOM 440 OD1 ASP A 30 13.163 -8.255 -2.800 1.00 0.00 O ATOM 441 OD2 ASP A 30 12.412 -8.905 -0.840 1.00 0.00 O ATOM 0 H ASP A 30 8.658 -9.650 -2.670 1.00 0.00 H new ATOM 0 HA ASP A 30 10.576 -7.553 -3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.589 -10.092 -2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.553 -10.289 -3.466 1.00 0.00 H new ATOM 446 N ALA A 31 11.558 -9.055 -5.501 1.00 0.00 N ATOM 447 CA ALA A 31 11.777 -9.289 -6.925 1.00 0.00 C ATOM 448 C ALA A 31 10.913 -10.437 -7.438 1.00 0.00 C ATOM 449 O ALA A 31 10.399 -10.387 -8.556 1.00 0.00 O ATOM 450 CB ALA A 31 13.247 -9.576 -7.191 1.00 0.00 C ATOM 0 H ALA A 31 12.402 -9.105 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 31 11.488 -8.386 -7.462 1.00 0.00 H new ATOM 0 HB1 ALA A 31 13.397 -9.749 -8.257 1.00 0.00 H new ATOM 0 HB2 ALA A 31 13.847 -8.723 -6.874 1.00 0.00 H new ATOM 0 HB3 ALA A 31 13.551 -10.462 -6.634 1.00 0.00 H new ATOM 456 N PHE A 32 10.758 -11.471 -6.617 1.00 0.00 N ATOM 457 CA PHE A 32 9.956 -12.629 -6.996 1.00 0.00 C ATOM 458 C PHE A 32 8.591 -12.596 -6.309 1.00 0.00 C ATOM 459 O PHE A 32 7.592 -12.216 -6.921 1.00 0.00 O ATOM 460 CB PHE A 32 10.695 -13.925 -6.648 1.00 0.00 C ATOM 461 CG PHE A 32 12.095 -13.982 -7.189 1.00 0.00 C ATOM 462 CD1 PHE A 32 13.122 -13.296 -6.560 1.00 0.00 C ATOM 463 CD2 PHE A 32 12.384 -14.721 -8.324 1.00 0.00 C ATOM 464 CE1 PHE A 32 14.412 -13.346 -7.054 1.00 0.00 C ATOM 465 CE2 PHE A 32 13.672 -14.775 -8.823 1.00 0.00 C ATOM 466 CZ PHE A 32 14.688 -14.086 -8.187 1.00 0.00 C ATOM 0 H PHE A 32 11.176 -11.531 -5.688 1.00 0.00 H new ATOM 0 HA PHE A 32 9.796 -12.594 -8.074 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.728 -14.035 -5.564 1.00 0.00 H new ATOM 0 HB3 PHE A 32 10.129 -14.772 -7.037 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.912 -12.716 -5.674 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.594 -15.261 -8.825 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.203 -12.807 -6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.884 -15.355 -9.709 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.695 -14.126 -8.575 1.00 0.00 H new ATOM 476 N CYS A 33 8.559 -12.993 -5.035 1.00 0.00 N ATOM 477 CA CYS A 33 7.325 -13.012 -4.243 1.00 0.00 C ATOM 478 C CYS A 33 6.116 -13.458 -5.067 1.00 0.00 C ATOM 479 O CYS A 33 4.993 -13.031 -4.806 1.00 0.00 O ATOM 480 CB CYS A 33 7.057 -11.629 -3.644 1.00 0.00 C ATOM 481 SG CYS A 33 7.014 -10.279 -4.866 1.00 0.00 S ATOM 0 H CYS A 33 9.383 -13.309 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 33 7.469 -13.739 -3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.105 -11.654 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.828 -11.410 -2.905 1.00 0.00 H new ATOM 486 N SER A 34 6.353 -14.319 -6.056 1.00 0.00 N ATOM 487 CA SER A 34 5.282 -14.821 -6.916 1.00 0.00 C ATOM 488 C SER A 34 4.402 -13.681 -7.435 1.00 0.00 C ATOM 489 O SER A 34 4.641 -13.149 -8.520 1.00 0.00 O ATOM 490 CB SER A 34 4.432 -15.847 -6.160 1.00 0.00 C ATOM 491 OG SER A 34 4.910 -17.164 -6.373 1.00 0.00 O ATOM 0 H SER A 34 7.278 -14.684 -6.282 1.00 0.00 H new ATOM 0 HA SER A 34 5.743 -15.306 -7.777 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.446 -15.620 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.395 -15.776 -6.488 1.00 0.00 H new ATOM 0 HG SER A 34 4.351 -17.799 -5.878 1.00 0.00 H new ATOM 497 N SER A 35 3.387 -13.307 -6.659 1.00 0.00 N ATOM 498 CA SER A 35 2.482 -12.230 -7.044 1.00 0.00 C ATOM 499 C SER A 35 1.467 -11.952 -5.938 1.00 0.00 C ATOM 500 O SER A 35 0.284 -12.265 -6.075 1.00 0.00 O ATOM 501 CB SER A 35 1.756 -12.587 -8.342 1.00 0.00 C ATOM 502 OG SER A 35 0.880 -13.685 -8.152 1.00 0.00 O ATOM 0 H SER A 35 3.172 -13.736 -5.759 1.00 0.00 H new ATOM 0 HA SER A 35 3.074 -11.329 -7.203 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.191 -11.724 -8.695 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.485 -12.829 -9.115 1.00 0.00 H new ATOM 0 HG SER A 35 0.295 -13.508 -7.386 1.00 0.00 H new ATOM 508 N ARG A 36 1.938 -11.366 -4.840 1.00 0.00 N ATOM 509 CA ARG A 36 1.069 -11.050 -3.712 1.00 0.00 C ATOM 510 C ARG A 36 0.967 -9.538 -3.502 1.00 0.00 C ATOM 511 O ARG A 36 0.070 -8.890 -4.040 1.00 0.00 O ATOM 512 CB ARG A 36 1.584 -11.733 -2.442 1.00 0.00 C ATOM 513 CG ARG A 36 1.396 -13.242 -2.443 1.00 0.00 C ATOM 514 CD ARG A 36 2.603 -13.955 -1.858 1.00 0.00 C ATOM 515 NE ARG A 36 2.275 -15.304 -1.402 1.00 0.00 N ATOM 516 CZ ARG A 36 3.184 -16.199 -1.019 1.00 0.00 C ATOM 517 NH1 ARG A 36 4.474 -15.892 -1.037 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.800 -17.403 -0.618 1.00 0.00 N ATOM 0 H ARG A 36 2.914 -11.101 -4.708 1.00 0.00 H new ATOM 0 HA ARG A 36 0.070 -11.426 -3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.644 -11.507 -2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.069 -11.312 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.506 -13.499 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.227 -13.588 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.392 -14.008 -2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.996 -13.376 -1.023 1.00 0.00 H new ATOM 0 HE ARG A 36 1.292 -15.576 -1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.774 -14.967 -1.345 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.166 -16.581 -0.743 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.809 -17.643 -0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.496 -18.089 -0.325 1.00 0.00 H new ATOM 532 N GLY A 37 1.891 -8.978 -2.720 1.00 0.00 N ATOM 533 CA GLY A 37 1.880 -7.548 -2.462 1.00 0.00 C ATOM 534 C GLY A 37 0.531 -7.042 -1.984 1.00 0.00 C ATOM 535 O GLY A 37 0.217 -5.862 -2.138 1.00 0.00 O ATOM 0 H GLY A 37 2.645 -9.490 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.636 -7.314 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.159 -7.018 -3.373 1.00 0.00 H new ATOM 539 N LYS A 38 -0.274 -7.935 -1.415 1.00 0.00 N ATOM 540 CA LYS A 38 -1.596 -7.572 -0.929 1.00 0.00 C ATOM 541 C LYS A 38 -1.547 -6.940 0.466 1.00 0.00 C ATOM 542 O LYS A 38 -2.279 -7.350 1.365 1.00 0.00 O ATOM 543 CB LYS A 38 -2.482 -8.815 -0.923 1.00 0.00 C ATOM 544 CG LYS A 38 -2.167 -9.796 0.200 1.00 0.00 C ATOM 545 CD LYS A 38 -1.696 -11.136 -0.344 1.00 0.00 C ATOM 546 CE LYS A 38 -1.176 -12.039 0.763 1.00 0.00 C ATOM 547 NZ LYS A 38 0.274 -11.818 1.024 1.00 0.00 N ATOM 0 H LYS A 38 -0.031 -8.916 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.012 -6.820 -1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.524 -8.506 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.377 -9.328 -1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.398 -9.375 0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.055 -9.944 0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.520 -11.630 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.910 -10.974 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.741 -11.856 1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.341 -13.081 0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.515 -12.177 1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.836 -12.322 0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.484 -10.801 0.975 1.00 0.00 H new ATOM 627 N GLY A 43 0.058 6.582 2.618 1.00 0.00 N ATOM 628 CA GLY A 43 1.120 7.038 3.494 1.00 0.00 C ATOM 629 C GLY A 43 1.264 8.548 3.536 1.00 0.00 C ATOM 630 O GLY A 43 0.985 9.175 4.557 1.00 0.00 O ATOM 0 HA2 GLY A 43 0.931 6.671 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.063 6.600 3.167 1.00 0.00 H new ATOM 634 N CYS A 44 1.715 9.132 2.428 1.00 0.00 N ATOM 635 CA CYS A 44 1.913 10.576 2.345 1.00 0.00 C ATOM 636 C CYS A 44 3.098 11.023 3.199 1.00 0.00 C ATOM 637 O CYS A 44 2.985 11.182 4.415 1.00 0.00 O ATOM 638 CB CYS A 44 0.639 11.333 2.738 1.00 0.00 C ATOM 639 SG CYS A 44 -0.007 12.380 1.392 1.00 0.00 S ATOM 0 H CYS A 44 1.950 8.626 1.574 1.00 0.00 H new ATOM 0 HA CYS A 44 2.140 10.817 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.127 10.616 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.846 11.956 3.608 1.00 0.00 H new ATOM 0 HG CYS A 44 0.838 12.387 0.404 1.00 0.00 H new ATOM 644 N ALA A 45 4.235 11.226 2.535 1.00 0.00 N ATOM 645 CA ALA A 45 5.460 11.660 3.196 1.00 0.00 C ATOM 646 C ALA A 45 6.038 12.885 2.481 1.00 0.00 C ATOM 647 O ALA A 45 5.289 13.773 2.073 1.00 0.00 O ATOM 648 CB ALA A 45 6.466 10.515 3.239 1.00 0.00 C ATOM 0 H ALA A 45 4.331 11.094 1.528 1.00 0.00 H new ATOM 0 HA ALA A 45 5.233 11.946 4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.377 10.850 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.040 9.677 3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.701 10.199 2.223 1.00 0.00 H new ATOM 654 N ALA A 46 7.361 12.941 2.322 1.00 0.00 N ATOM 655 CA ALA A 46 7.990 14.070 1.648 1.00 0.00 C ATOM 656 C ALA A 46 9.454 13.787 1.322 1.00 0.00 C ATOM 657 O ALA A 46 10.296 14.682 1.392 1.00 0.00 O ATOM 658 CB ALA A 46 7.872 15.322 2.503 1.00 0.00 C ATOM 0 H ALA A 46 8.009 12.224 2.648 1.00 0.00 H new ATOM 0 HA ALA A 46 7.467 14.229 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.345 16.159 1.990 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.819 15.549 2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.367 15.157 3.460 1.00 0.00 H new ATOM 664 N THR A 47 9.755 12.541 0.962 1.00 0.00 N ATOM 665 CA THR A 47 11.128 12.165 0.626 1.00 0.00 C ATOM 666 C THR A 47 11.220 10.710 0.169 1.00 0.00 C ATOM 667 O THR A 47 12.159 10.001 0.532 1.00 0.00 O ATOM 668 CB THR A 47 12.046 12.393 1.829 1.00 0.00 C ATOM 669 OG1 THR A 47 13.372 11.994 1.530 1.00 0.00 O ATOM 670 CG2 THR A 47 11.608 11.641 3.067 1.00 0.00 C ATOM 0 H THR A 47 9.077 11.782 0.896 1.00 0.00 H new ATOM 0 HA THR A 47 11.450 12.796 -0.202 1.00 0.00 H new ATOM 0 HB THR A 47 11.992 13.462 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.386 11.037 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.302 11.847 3.882 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.607 11.963 3.353 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.600 10.571 2.859 1.00 0.00 H new ATOM 678 N CYS A 48 10.248 10.270 -0.633 1.00 0.00 N ATOM 679 CA CYS A 48 10.227 8.896 -1.144 1.00 0.00 C ATOM 680 C CYS A 48 10.679 7.895 -0.081 1.00 0.00 C ATOM 681 O CYS A 48 11.774 7.339 -0.172 1.00 0.00 O ATOM 682 CB CYS A 48 11.125 8.760 -2.379 1.00 0.00 C ATOM 683 SG CYS A 48 10.713 9.883 -3.755 1.00 0.00 S ATOM 0 H CYS A 48 9.465 10.845 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 48 9.196 8.673 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 48 12.158 8.938 -2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.070 7.733 -2.739 1.00 0.00 H new ATOM 688 N PRO A 49 9.836 7.623 0.932 1.00 0.00 N ATOM 689 CA PRO A 49 10.166 6.656 1.982 1.00 0.00 C ATOM 690 C PRO A 49 10.568 5.313 1.377 1.00 0.00 C ATOM 691 O PRO A 49 11.213 4.489 2.026 1.00 0.00 O ATOM 692 CB PRO A 49 8.867 6.522 2.791 1.00 0.00 C ATOM 693 CG PRO A 49 7.807 7.155 1.948 1.00 0.00 C ATOM 694 CD PRO A 49 8.499 8.200 1.122 1.00 0.00 C ATOM 0 HA PRO A 49 11.009 6.976 2.594 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.636 5.476 2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.952 7.022 3.756 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.321 6.415 1.312 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.030 7.601 2.569 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.991 8.368 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.541 9.161 1.635 1.00 0.00 H new ATOM 702 N SER A 50 10.180 5.120 0.115 1.00 0.00 N ATOM 703 CA SER A 50 10.480 3.909 -0.638 1.00 0.00 C ATOM 704 C SER A 50 11.881 3.381 -0.337 1.00 0.00 C ATOM 705 O SER A 50 12.039 2.379 0.357 1.00 0.00 O ATOM 706 CB SER A 50 10.344 4.209 -2.130 1.00 0.00 C ATOM 707 OG SER A 50 10.591 3.051 -2.911 1.00 0.00 O ATOM 0 H SER A 50 9.644 5.808 -0.414 1.00 0.00 H new ATOM 0 HA SER A 50 9.773 3.135 -0.340 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.342 4.584 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.044 4.996 -2.411 1.00 0.00 H new ATOM 0 HG SER A 50 10.059 2.304 -2.566 1.00 0.00 H new ATOM 713 N LYS A 51 12.895 4.058 -0.868 1.00 0.00 N ATOM 714 CA LYS A 51 14.277 3.649 -0.658 1.00 0.00 C ATOM 715 C LYS A 51 14.558 2.325 -1.364 1.00 0.00 C ATOM 716 O LYS A 51 13.819 1.922 -2.263 1.00 0.00 O ATOM 717 CB LYS A 51 14.574 3.529 0.841 1.00 0.00 C ATOM 718 CG LYS A 51 14.072 4.710 1.658 1.00 0.00 C ATOM 719 CD LYS A 51 15.121 5.806 1.759 1.00 0.00 C ATOM 720 CE LYS A 51 14.483 7.167 1.987 1.00 0.00 C ATOM 721 NZ LYS A 51 15.503 8.222 2.244 1.00 0.00 N ATOM 0 H LYS A 51 12.784 4.891 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 51 14.931 4.410 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.118 2.615 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 51 15.650 3.431 0.983 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.168 5.112 1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.800 4.372 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.805 5.582 2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.714 5.829 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 51 13.889 7.441 1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.798 7.110 2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.028 9.135 2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.053 7.974 3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.141 8.295 1.426 1.00 0.00 H new ATOM 735 N LYS A 52 15.633 1.658 -0.962 1.00 0.00 N ATOM 736 CA LYS A 52 16.016 0.387 -1.563 1.00 0.00 C ATOM 737 C LYS A 52 15.496 -0.790 -0.719 1.00 0.00 C ATOM 738 O LYS A 52 14.598 -0.603 0.103 1.00 0.00 O ATOM 739 CB LYS A 52 17.538 0.351 -1.739 1.00 0.00 C ATOM 740 CG LYS A 52 18.157 1.722 -1.978 1.00 0.00 C ATOM 741 CD LYS A 52 17.500 2.439 -3.149 1.00 0.00 C ATOM 742 CE LYS A 52 18.246 2.188 -4.448 1.00 0.00 C ATOM 743 NZ LYS A 52 17.533 2.766 -5.621 1.00 0.00 N ATOM 0 H LYS A 52 16.256 1.977 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 52 15.559 0.289 -2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.988 -0.091 -0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.783 -0.300 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 52 18.058 2.328 -1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.224 1.611 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.468 2.102 -3.250 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.467 3.510 -2.949 1.00 0.00 H new ATOM 0 HE2 LYS A 52 19.245 2.620 -4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.372 1.115 -4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.075 2.572 -6.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.589 2.336 -5.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.436 3.794 -5.496 1.00 0.00 H new ATOM 757 N PRO A 53 16.016 -2.027 -0.914 1.00 0.00 N ATOM 758 CA PRO A 53 15.553 -3.208 -0.171 1.00 0.00 C ATOM 759 C PRO A 53 15.265 -2.953 1.308 1.00 0.00 C ATOM 760 O PRO A 53 14.430 -3.637 1.901 1.00 0.00 O ATOM 761 CB PRO A 53 16.713 -4.180 -0.338 1.00 0.00 C ATOM 762 CG PRO A 53 17.223 -3.885 -1.703 1.00 0.00 C ATOM 763 CD PRO A 53 17.072 -2.397 -1.886 1.00 0.00 C ATOM 0 HA PRO A 53 14.596 -3.565 -0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 53 17.481 -4.022 0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.385 -5.215 -0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 53 18.265 -4.188 -1.805 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.657 -4.431 -2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 53 18.005 -1.872 -1.682 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.782 -2.147 -2.906 1.00 0.00 H new ATOM 771 N TYR A 54 15.948 -1.983 1.913 1.00 0.00 N ATOM 772 CA TYR A 54 15.725 -1.687 3.340 1.00 0.00 C ATOM 773 C TYR A 54 14.237 -1.521 3.650 1.00 0.00 C ATOM 774 O TYR A 54 13.804 -1.741 4.781 1.00 0.00 O ATOM 775 CB TYR A 54 16.492 -0.432 3.760 1.00 0.00 C ATOM 776 CG TYR A 54 17.592 -0.099 2.798 1.00 0.00 C ATOM 777 CD1 TYR A 54 18.593 -1.020 2.539 1.00 0.00 C ATOM 778 CD2 TYR A 54 17.600 1.099 2.111 1.00 0.00 C ATOM 779 CE1 TYR A 54 19.580 -0.755 1.622 1.00 0.00 C ATOM 780 CE2 TYR A 54 18.586 1.380 1.196 1.00 0.00 C ATOM 781 CZ TYR A 54 19.578 0.450 0.948 1.00 0.00 C ATOM 782 OH TYR A 54 20.562 0.723 0.027 1.00 0.00 O ATOM 0 H TYR A 54 16.647 -1.397 1.456 1.00 0.00 H new ATOM 0 HA TYR A 54 16.099 -2.536 3.912 1.00 0.00 H new ATOM 0 HB2 TYR A 54 15.802 0.409 3.827 1.00 0.00 H new ATOM 0 HB3 TYR A 54 16.912 -0.580 4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 54 18.597 -1.962 3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 54 16.821 1.824 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 54 20.353 -1.484 1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 54 18.586 2.325 0.672 1.00 0.00 H new ATOM 0 HH TYR A 54 20.413 1.612 -0.357 1.00 0.00 H new ATOM 838 N THR A 58 7.023 2.800 -1.926 1.00 0.00 N ATOM 839 CA THR A 58 7.366 3.306 -3.252 1.00 0.00 C ATOM 840 C THR A 58 6.898 4.753 -3.408 1.00 0.00 C ATOM 841 O THR A 58 5.733 5.062 -3.159 1.00 0.00 O ATOM 842 CB THR A 58 6.728 2.431 -4.336 1.00 0.00 C ATOM 843 OG1 THR A 58 5.879 1.454 -3.760 1.00 0.00 O ATOM 844 CG2 THR A 58 7.743 1.705 -5.191 1.00 0.00 C ATOM 0 HA THR A 58 8.450 3.273 -3.364 1.00 0.00 H new ATOM 0 HB THR A 58 6.166 3.120 -4.967 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.195 0.560 -4.007 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.226 1.104 -5.938 1.00 0.00 H new ATOM 0 HG22 THR A 58 8.384 2.431 -5.690 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.352 1.056 -4.561 1.00 0.00 H new ATOM 852 N CYS A 59 7.806 5.637 -3.821 1.00 0.00 N ATOM 853 CA CYS A 59 7.463 7.047 -4.004 1.00 0.00 C ATOM 854 C CYS A 59 6.206 7.178 -4.862 1.00 0.00 C ATOM 855 O CYS A 59 6.237 6.951 -6.073 1.00 0.00 O ATOM 856 CB CYS A 59 8.633 7.814 -4.634 1.00 0.00 C ATOM 857 SG CYS A 59 8.738 9.558 -4.107 1.00 0.00 S ATOM 0 H CYS A 59 8.776 5.405 -4.034 1.00 0.00 H new ATOM 0 HA CYS A 59 7.262 7.484 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 59 9.565 7.310 -4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.537 7.777 -5.719 1.00 0.00 H new ATOM 862 N CYS A 60 5.093 7.517 -4.215 1.00 0.00 N ATOM 863 CA CYS A 60 3.809 7.649 -4.895 1.00 0.00 C ATOM 864 C CYS A 60 3.688 8.976 -5.661 1.00 0.00 C ATOM 865 O CYS A 60 4.162 9.078 -6.793 1.00 0.00 O ATOM 866 CB CYS A 60 2.672 7.481 -3.879 1.00 0.00 C ATOM 867 SG CYS A 60 1.766 5.910 -4.051 1.00 0.00 S ATOM 0 H CYS A 60 5.056 7.706 -3.213 1.00 0.00 H new ATOM 0 HA CYS A 60 3.737 6.860 -5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.084 7.545 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.972 8.309 -3.990 1.00 0.00 H new ATOM 872 N SER A 61 3.050 9.986 -5.054 1.00 0.00 N ATOM 873 CA SER A 61 2.867 11.292 -5.695 1.00 0.00 C ATOM 874 C SER A 61 2.554 11.149 -7.186 1.00 0.00 C ATOM 875 O SER A 61 3.461 11.162 -8.018 1.00 0.00 O ATOM 876 CB SER A 61 4.118 12.153 -5.514 1.00 0.00 C ATOM 877 OG SER A 61 4.087 13.284 -6.367 1.00 0.00 O ATOM 0 H SER A 61 2.652 9.921 -4.117 1.00 0.00 H new ATOM 0 HA SER A 61 2.018 11.776 -5.213 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.192 12.478 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.006 11.558 -5.726 1.00 0.00 H new ATOM 0 HG SER A 61 4.897 13.819 -6.231 1.00 0.00 H new ATOM 883 N THR A 62 1.271 11.014 -7.521 1.00 0.00 N ATOM 884 CA THR A 62 0.867 10.871 -8.918 1.00 0.00 C ATOM 885 C THR A 62 -0.637 10.627 -9.052 1.00 0.00 C ATOM 886 O THR A 62 -1.340 11.398 -9.706 1.00 0.00 O ATOM 887 CB THR A 62 1.641 9.730 -9.588 1.00 0.00 C ATOM 888 OG1 THR A 62 1.017 9.341 -10.798 1.00 0.00 O ATOM 889 CG2 THR A 62 1.768 8.495 -8.720 1.00 0.00 C ATOM 0 H THR A 62 0.501 11.001 -6.852 1.00 0.00 H new ATOM 0 HA THR A 62 1.102 11.809 -9.420 1.00 0.00 H new ATOM 0 HB THR A 62 2.639 10.130 -9.768 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.527 8.613 -11.210 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.327 7.729 -9.257 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.294 8.750 -7.800 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.775 8.117 -8.478 1.00 0.00 H new ATOM 897 N ASP A 63 -1.124 9.547 -8.447 1.00 0.00 N ATOM 898 CA ASP A 63 -2.543 9.207 -8.522 1.00 0.00 C ATOM 899 C ASP A 63 -3.118 8.907 -7.138 1.00 0.00 C ATOM 900 O ASP A 63 -2.568 9.331 -6.122 1.00 0.00 O ATOM 901 CB ASP A 63 -2.747 8.006 -9.452 1.00 0.00 C ATOM 902 CG ASP A 63 -1.938 8.117 -10.730 1.00 0.00 C ATOM 903 OD1 ASP A 63 -2.180 9.064 -11.507 1.00 0.00 O ATOM 904 OD2 ASP A 63 -1.061 7.254 -10.954 1.00 0.00 O ATOM 0 H ASP A 63 -0.561 8.895 -7.902 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.075 10.068 -8.925 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.467 7.093 -8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.804 7.919 -9.702 1.00 0.00 H new ATOM 909 N LYS A 64 -4.236 8.181 -7.105 1.00 0.00 N ATOM 910 CA LYS A 64 -4.894 7.834 -5.847 1.00 0.00 C ATOM 911 C LYS A 64 -4.181 6.693 -5.125 1.00 0.00 C ATOM 912 O LYS A 64 -4.566 6.309 -4.021 1.00 0.00 O ATOM 913 CB LYS A 64 -6.359 7.465 -6.097 1.00 0.00 C ATOM 914 CG LYS A 64 -7.026 8.285 -7.193 1.00 0.00 C ATOM 915 CD LYS A 64 -6.844 9.779 -6.971 1.00 0.00 C ATOM 916 CE LYS A 64 -8.181 10.502 -6.910 1.00 0.00 C ATOM 917 NZ LYS A 64 -8.117 11.847 -7.546 1.00 0.00 N ATOM 0 H LYS A 64 -4.705 7.822 -7.937 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.848 8.712 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.417 6.409 -6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.918 7.593 -5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.607 8.008 -8.160 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -8.090 8.049 -7.227 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.297 9.946 -6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.240 10.196 -7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.941 9.901 -7.409 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.489 10.607 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.885 12.443 -7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.201 12.289 -7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.221 11.749 -8.576 1.00 0.00 H new ATOM 931 N CYS A 65 -3.137 6.172 -5.753 1.00 0.00 N ATOM 932 CA CYS A 65 -2.336 5.080 -5.191 1.00 0.00 C ATOM 933 C CYS A 65 -3.187 4.077 -4.408 1.00 0.00 C ATOM 934 O CYS A 65 -2.789 3.625 -3.333 1.00 0.00 O ATOM 935 CB CYS A 65 -1.244 5.647 -4.283 1.00 0.00 C ATOM 936 SG CYS A 65 0.151 6.402 -5.178 1.00 0.00 S ATOM 0 H CYS A 65 -2.816 6.491 -6.667 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.886 4.546 -6.028 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.686 6.395 -3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.864 4.847 -3.647 1.00 0.00 H new ATOM 941 N ASN A 66 -4.352 3.728 -4.944 1.00 0.00 N ATOM 942 CA ASN A 66 -5.235 2.777 -4.274 1.00 0.00 C ATOM 943 C ASN A 66 -5.756 1.716 -5.245 1.00 0.00 C ATOM 944 O ASN A 66 -6.963 1.494 -5.345 1.00 0.00 O ATOM 945 CB ASN A 66 -6.405 3.511 -3.618 1.00 0.00 C ATOM 946 CG ASN A 66 -6.119 3.874 -2.174 1.00 0.00 C ATOM 947 OD1 ASN A 66 -6.716 3.318 -1.252 1.00 0.00 O ATOM 948 ND2 ASN A 66 -5.203 4.813 -1.971 1.00 0.00 N ATOM 0 H ASN A 66 -4.705 4.085 -5.832 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.654 2.270 -3.504 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -6.624 4.418 -4.182 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -7.296 2.884 -3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -4.969 5.100 -1.021 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -4.733 5.247 -2.765 1.00 0.00 H new ATOM 955 N PRO A 67 -4.849 1.038 -5.970 1.00 0.00 N ATOM 956 CA PRO A 67 -5.225 -0.006 -6.923 1.00 0.00 C ATOM 957 C PRO A 67 -5.521 -1.334 -6.235 1.00 0.00 C ATOM 958 O PRO A 67 -5.654 -1.393 -5.012 1.00 0.00 O ATOM 959 CB PRO A 67 -3.986 -0.124 -7.804 1.00 0.00 C ATOM 960 CG PRO A 67 -2.852 0.222 -6.900 1.00 0.00 C ATOM 961 CD PRO A 67 -3.385 1.230 -5.912 1.00 0.00 C ATOM 0 HA PRO A 67 -6.136 0.238 -7.469 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.880 -1.131 -8.207 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -4.037 0.556 -8.655 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.480 -0.665 -6.387 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.017 0.637 -7.465 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.997 1.051 -4.909 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.103 2.247 -6.186 1.00 0.00 H new ATOM 969 N HIS A 68 -5.620 -2.400 -7.024 1.00 0.00 N ATOM 970 CA HIS A 68 -5.896 -3.726 -6.484 1.00 0.00 C ATOM 971 C HIS A 68 -4.702 -4.240 -5.678 1.00 0.00 C ATOM 972 O HIS A 68 -3.641 -4.514 -6.237 1.00 0.00 O ATOM 973 CB HIS A 68 -6.221 -4.701 -7.617 1.00 0.00 C ATOM 974 CG HIS A 68 -7.481 -4.360 -8.349 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.508 -4.024 -9.686 1.00 0.00 N ATOM 976 CD2 HIS A 68 -8.764 -4.297 -7.922 1.00 0.00 C ATOM 977 CE1 HIS A 68 -8.753 -3.768 -10.049 1.00 0.00 C ATOM 978 NE2 HIS A 68 -9.535 -3.928 -8.998 1.00 0.00 N ATOM 0 H HIS A 68 -5.513 -2.371 -8.038 1.00 0.00 H new ATOM 0 HA HIS A 68 -6.757 -3.653 -5.820 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.391 -4.715 -8.324 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.308 -5.707 -7.207 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -9.116 -4.499 -6.921 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.076 -3.477 -11.038 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.547 -3.799 -8.986 1.00 0.00 H new ATOM 987 N PRO A 69 -4.856 -4.370 -4.347 1.00 0.00 N ATOM 988 CA PRO A 69 -3.777 -4.844 -3.471 1.00 0.00 C ATOM 989 C PRO A 69 -3.316 -6.255 -3.823 1.00 0.00 C ATOM 990 O PRO A 69 -2.186 -6.451 -4.274 1.00 0.00 O ATOM 991 CB PRO A 69 -4.402 -4.819 -2.069 1.00 0.00 C ATOM 992 CG PRO A 69 -5.576 -3.908 -2.184 1.00 0.00 C ATOM 993 CD PRO A 69 -6.080 -4.058 -3.590 1.00 0.00 C ATOM 0 HA PRO A 69 -2.886 -4.223 -3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -4.707 -5.817 -1.755 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -3.691 -4.455 -1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -6.348 -4.174 -1.462 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.291 -2.876 -1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.819 -4.855 -3.671 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.555 -3.145 -3.948 1.00 0.00 H new ATOM 1001 N LYS A 70 -4.187 -7.236 -3.613 1.00 0.00 N ATOM 1002 CA LYS A 70 -3.857 -8.621 -3.905 1.00 0.00 C ATOM 1003 C LYS A 70 -3.850 -8.878 -5.407 1.00 0.00 C ATOM 1004 O LYS A 70 -4.627 -8.286 -6.155 1.00 0.00 O ATOM 1005 CB LYS A 70 -4.851 -9.552 -3.211 1.00 0.00 C ATOM 1006 CG LYS A 70 -4.187 -10.700 -2.467 1.00 0.00 C ATOM 1007 CD LYS A 70 -5.009 -11.978 -2.549 1.00 0.00 C ATOM 1008 CE LYS A 70 -5.319 -12.353 -3.988 1.00 0.00 C ATOM 1009 NZ LYS A 70 -5.615 -13.805 -4.130 1.00 0.00 N ATOM 0 H LYS A 70 -5.126 -7.095 -3.241 1.00 0.00 H new ATOM 0 HA LYS A 70 -2.855 -8.822 -3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.450 -8.973 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -5.536 -9.959 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.196 -10.878 -2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.048 -10.424 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -4.466 -12.792 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.940 -11.848 -1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.172 -11.772 -4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.472 -12.091 -4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -5.821 -14.021 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -4.792 -14.359 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -6.439 -14.050 -3.545 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.959 -9.763 -5.838 1.00 0.00 N ATOM 1024 CA GLN A 71 -2.837 -10.102 -7.253 1.00 0.00 C ATOM 1025 C GLN A 71 -3.624 -11.368 -7.588 1.00 0.00 C ATOM 1026 O GLN A 71 -3.180 -12.193 -8.387 1.00 0.00 O ATOM 1027 CB GLN A 71 -1.364 -10.283 -7.630 1.00 0.00 C ATOM 1028 CG GLN A 71 -0.787 -9.110 -8.406 1.00 0.00 C ATOM 1029 CD GLN A 71 -0.330 -9.499 -9.799 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -0.813 -10.477 -10.373 1.00 0.00 O ATOM 1031 NE2 GLN A 71 0.606 -8.736 -10.350 1.00 0.00 N ATOM 0 H GLN A 71 -2.309 -10.260 -5.228 1.00 0.00 H new ATOM 0 HA GLN A 71 -3.255 -9.279 -7.833 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -0.780 -10.429 -6.721 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -1.259 -11.190 -8.226 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -1.538 -8.324 -8.481 1.00 0.00 H new ATOM 0 HG3 GLN A 71 0.056 -8.694 -7.854 1.00 0.00 H new ATOM 0 HE21 GLN A 71 0.978 -7.936 -9.839 1.00 0.00 H new ATOM 0 HE22 GLN A 71 0.953 -8.950 -11.285 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.077 -3.759 0.111 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.338 -4.300 -0.384 1.00 0.00 C ATOM 1303 C CYS B 192 -10.218 -4.752 0.741 1.00 0.00 C ATOM 1304 O CYS B 192 -9.783 -4.943 1.876 1.00 0.00 O ATOM 1305 CB CYS B 192 -9.104 -5.519 -1.304 1.00 0.00 C ATOM 1306 SG CYS B 192 -10.423 -6.824 -1.319 1.00 0.00 S ATOM 0 HA CYS B 192 -9.818 -3.494 -0.938 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -8.975 -5.155 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.165 -5.989 -1.012 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.442 -5.034 0.354 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.421 -5.605 1.247 1.00 0.00 C ATOM 1313 C CYS B 193 -12.342 -5.026 2.667 1.00 0.00 C ATOM 1314 O CYS B 193 -12.323 -5.774 3.644 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.164 -7.121 1.254 1.00 0.00 C ATOM 1316 SG CYS B 193 -10.518 -7.619 0.573 1.00 0.00 S ATOM 0 H CYS B 193 -11.786 -4.873 -0.593 1.00 0.00 H new ATOM 0 HA CYS B 193 -13.426 -5.366 0.899 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -12.246 -7.487 2.278 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -12.947 -7.613 0.676 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.283 -3.687 2.802 1.00 0.00 N ATOM 1322 CA PRO B 194 -12.194 -3.012 4.084 1.00 0.00 C ATOM 1323 C PRO B 194 -13.537 -2.451 4.554 1.00 0.00 C ATOM 1324 O PRO B 194 -14.118 -2.934 5.526 1.00 0.00 O ATOM 1325 CB PRO B 194 -11.223 -1.873 3.766 1.00 0.00 C ATOM 1326 CG PRO B 194 -11.373 -1.616 2.289 1.00 0.00 C ATOM 1327 CD PRO B 194 -12.278 -2.693 1.730 1.00 0.00 C ATOM 0 HA PRO B 194 -11.881 -3.676 4.890 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -11.461 -0.981 4.346 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -10.198 -2.150 4.014 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -11.799 -0.628 2.113 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -10.401 -1.637 1.795 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.279 -2.315 1.522 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -11.892 -3.104 0.797 1.00 0.00 H new ATOM 1335 N ASP B 195 -14.015 -1.414 3.864 1.00 0.00 N ATOM 1336 CA ASP B 195 -15.275 -0.769 4.214 1.00 0.00 C ATOM 1337 C ASP B 195 -16.478 -1.657 3.904 1.00 0.00 C ATOM 1338 O ASP B 195 -16.981 -2.355 4.786 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.408 0.565 3.475 1.00 0.00 C ATOM 1340 CG ASP B 195 -14.697 1.696 4.193 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -13.823 1.408 5.036 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -15.015 2.871 3.910 1.00 0.00 O ATOM 0 H ASP B 195 -13.544 -1.004 3.057 1.00 0.00 H new ATOM 0 HA ASP B 195 -15.263 -0.592 5.289 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.000 0.463 2.470 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.464 0.814 3.367 1.00 0.00 H new ATOM 1347 N THR B 196 -16.951 -1.621 2.659 1.00 0.00 N ATOM 1348 CA THR B 196 -18.111 -2.420 2.271 1.00 0.00 C ATOM 1349 C THR B 196 -18.201 -2.622 0.766 1.00 0.00 C ATOM 1350 O THR B 196 -19.263 -2.427 0.173 1.00 0.00 O ATOM 1351 CB THR B 196 -19.393 -1.762 2.786 1.00 0.00 C ATOM 1352 OG1 THR B 196 -20.527 -2.540 2.450 1.00 0.00 O ATOM 1353 CG2 THR B 196 -19.614 -0.368 2.239 1.00 0.00 C ATOM 0 H THR B 196 -16.554 -1.054 1.910 1.00 0.00 H new ATOM 0 HA THR B 196 -17.991 -3.405 2.723 1.00 0.00 H new ATOM 0 HB THR B 196 -19.267 -1.694 3.867 1.00 0.00 H new ATOM 0 HG1 THR B 196 -20.546 -2.690 1.482 1.00 0.00 H new ATOM 0 HG21 THR B 196 -20.540 0.039 2.645 1.00 0.00 H new ATOM 0 HG22 THR B 196 -18.780 0.272 2.526 1.00 0.00 H new ATOM 0 HG23 THR B 196 -19.682 -0.410 1.152 1.00 0.00 H new ATOM 1361 N PRO B 197 -17.116 -3.094 0.124 1.00 0.00 N ATOM 1362 CA PRO B 197 -17.138 -3.403 -1.302 1.00 0.00 C ATOM 1363 C PRO B 197 -17.943 -4.684 -1.514 1.00 0.00 C ATOM 1364 O PRO B 197 -17.866 -5.336 -2.555 1.00 0.00 O ATOM 1365 CB PRO B 197 -15.658 -3.622 -1.663 1.00 0.00 C ATOM 1366 CG PRO B 197 -14.883 -3.283 -0.428 1.00 0.00 C ATOM 1367 CD PRO B 197 -15.828 -3.444 0.727 1.00 0.00 C ATOM 0 HA PRO B 197 -17.594 -2.624 -1.914 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -15.478 -4.653 -1.967 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -15.361 -2.987 -2.498 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -14.021 -3.941 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -14.501 -2.263 -0.477 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -15.824 -4.462 1.117 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -15.574 -2.784 1.556 1.00 0.00 H new ATOM 1375 N TYR B 198 -18.697 -5.028 -0.470 1.00 0.00 N ATOM 1376 CA TYR B 198 -19.525 -6.211 -0.414 1.00 0.00 C ATOM 1377 C TYR B 198 -20.836 -6.003 -1.169 1.00 0.00 C ATOM 1378 O TYR B 198 -21.061 -4.878 -1.664 1.00 0.00 O ATOM 1379 CB TYR B 198 -19.801 -6.503 1.065 1.00 0.00 C ATOM 1380 CG TYR B 198 -20.734 -7.669 1.305 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -20.398 -8.952 0.888 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -21.950 -7.485 1.950 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -21.249 -10.018 1.108 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -22.807 -8.547 2.175 1.00 0.00 C ATOM 1385 CZ TYR B 198 -22.452 -9.810 1.752 1.00 0.00 C ATOM 1386 OH TYR B 198 -23.302 -10.870 1.974 1.00 0.00 O ATOM 0 H TYR B 198 -18.743 -4.468 0.381 1.00 0.00 H new ATOM 0 HA TYR B 198 -19.014 -7.049 -0.888 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -18.854 -6.701 1.567 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -20.226 -5.612 1.526 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -19.457 -9.118 0.384 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -22.231 -6.496 2.281 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -20.974 -11.009 0.778 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -23.749 -8.388 2.679 1.00 0.00 H new ATOM 0 HH TYR B 198 -24.105 -10.554 2.439 1.00 0.00 H new