USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 390 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 6 SER OG : rot 37:sc= 0.0694 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0441 USER MOD Single : A 18 GLN : amide:sc= -0.0919 K(o=-0.092,f=-0.61) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.0337 F(o=-0.62,f=-0.034) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= 0.0303 (180deg=-0.217) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0351 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0139 F(o=-0.88,f=-0.014) USER MOD Single : A 47 GLN : amide:sc= -0.829 X(o=-0.83,f=-0.87) USER MOD Single : A 49 GLN : amide:sc= -0.0288 K(o=-0.029,f=-1.6) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0527 USER MOD Single : A 54 HIS : no HD1:sc= -0.0908 X(o=-0.091,f=-0.027) USER MOD Single : A 55 LYS NZ :NH3+ 168:sc= 0.244 (180deg=0.0583) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00981) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 0.099 -9.223 6.709 1.00 0.00 N ATOM 75 CA SER A 6 0.603 -8.052 7.420 1.00 0.00 C ATOM 76 C SER A 6 0.470 -6.745 6.681 1.00 0.00 C ATOM 77 O SER A 6 0.236 -5.693 7.269 1.00 0.00 O ATOM 78 CB SER A 6 2.099 -8.192 7.767 1.00 0.00 C ATOM 79 OG SER A 6 2.313 -9.362 8.552 1.00 0.00 O ATOM 0 HA SER A 6 -0.030 -8.021 8.307 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.689 -8.246 6.852 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.437 -7.311 8.313 1.00 0.00 H new ATOM 0 HG SER A 6 1.724 -10.079 8.238 1.00 0.00 H new ATOM 85 N ALA A 7 0.648 -6.811 5.362 1.00 0.00 N ATOM 86 CA ALA A 7 0.500 -5.723 4.441 1.00 0.00 C ATOM 87 C ALA A 7 -0.229 -6.258 3.231 1.00 0.00 C ATOM 88 O ALA A 7 -0.345 -7.471 3.054 1.00 0.00 O ATOM 89 CB ALA A 7 1.913 -5.244 4.058 1.00 0.00 C ATOM 0 H ALA A 7 0.914 -7.680 4.898 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.059 -4.889 4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.838 -4.414 3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.441 -4.915 4.953 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.462 -6.063 3.594 1.00 0.00 H new ATOM 95 N CYS A 8 -0.731 -5.378 2.355 1.00 0.00 N ATOM 96 CA CYS A 8 -1.237 -5.796 1.062 1.00 0.00 C ATOM 97 C CYS A 8 -0.980 -4.733 0.006 1.00 0.00 C ATOM 98 O CYS A 8 -0.977 -3.535 0.271 1.00 0.00 O ATOM 99 CB CYS A 8 -2.725 -6.247 1.085 1.00 0.00 C ATOM 100 SG CYS A 8 -3.972 -4.922 1.225 1.00 0.00 S ATOM 0 H CYS A 8 -0.793 -4.375 2.528 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.675 -6.689 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.926 -6.810 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.861 -6.934 1.920 1.00 0.00 H new ATOM 105 N CYS A 9 -0.693 -5.151 -1.242 1.00 0.00 N ATOM 106 CA CYS A 9 -0.148 -4.225 -2.207 1.00 0.00 C ATOM 107 C CYS A 9 -0.436 -4.689 -3.626 1.00 0.00 C ATOM 108 O CYS A 9 0.344 -5.411 -4.237 1.00 0.00 O ATOM 109 CB CYS A 9 1.383 -4.195 -1.978 1.00 0.00 C ATOM 110 SG CYS A 9 2.262 -2.755 -2.639 1.00 0.00 S ATOM 0 H CYS A 9 -0.831 -6.102 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.597 -3.239 -2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.570 -4.248 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.814 -5.093 -2.422 1.00 0.00 H new ATOM 115 N ASP A 10 -1.587 -4.296 -4.216 1.00 0.00 N ATOM 116 CA ASP A 10 -1.982 -4.797 -5.525 1.00 0.00 C ATOM 117 C ASP A 10 -1.199 -4.267 -6.715 1.00 0.00 C ATOM 118 O ASP A 10 -1.089 -4.936 -7.738 1.00 0.00 O ATOM 119 CB ASP A 10 -3.464 -4.490 -5.795 1.00 0.00 C ATOM 120 CG ASP A 10 -4.301 -5.265 -4.818 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.748 -4.823 -3.783 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.416 -6.596 -5.149 1.00 0.00 O ATOM 0 H ASP A 10 -2.246 -3.638 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.770 -5.864 -5.454 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.654 -3.422 -5.691 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.726 -4.763 -6.817 1.00 0.00 H new ATOM 128 N THR A 11 -0.638 -3.061 -6.592 1.00 0.00 N ATOM 129 CA THR A 11 0.015 -2.365 -7.686 1.00 0.00 C ATOM 130 C THR A 11 0.925 -1.358 -7.038 1.00 0.00 C ATOM 131 O THR A 11 0.568 -0.668 -6.081 1.00 0.00 O ATOM 132 CB THR A 11 -0.947 -1.577 -8.583 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.869 -2.443 -9.234 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.214 -0.852 -9.720 1.00 0.00 C ATOM 0 H THR A 11 -0.628 -2.540 -5.715 1.00 0.00 H new ATOM 0 HA THR A 11 0.511 -3.104 -8.315 1.00 0.00 H new ATOM 0 HB THR A 11 -1.443 -0.871 -7.917 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.472 -1.915 -9.798 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.936 -0.307 -10.329 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.508 -0.152 -9.299 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.307 -1.581 -10.340 1.00 0.00 H new ATOM 142 N CYS A 12 2.174 -1.267 -7.513 1.00 0.00 N ATOM 143 CA CYS A 12 3.230 -0.692 -6.730 1.00 0.00 C ATOM 144 C CYS A 12 4.377 -0.192 -7.553 1.00 0.00 C ATOM 145 O CYS A 12 4.473 -0.398 -8.761 1.00 0.00 O ATOM 146 CB CYS A 12 3.737 -1.762 -5.739 1.00 0.00 C ATOM 147 SG CYS A 12 4.421 -3.247 -6.532 1.00 0.00 S ATOM 0 H CYS A 12 2.459 -1.589 -8.438 1.00 0.00 H new ATOM 0 HA CYS A 12 2.821 0.176 -6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.503 -1.318 -5.103 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.914 -2.058 -5.088 1.00 0.00 H new ATOM 152 N LEU A 13 5.290 0.501 -6.874 1.00 0.00 N ATOM 153 CA LEU A 13 6.341 1.225 -7.523 1.00 0.00 C ATOM 154 C LEU A 13 7.446 1.333 -6.505 1.00 0.00 C ATOM 155 O LEU A 13 7.349 1.993 -5.469 1.00 0.00 O ATOM 156 CB LEU A 13 5.797 2.609 -7.936 1.00 0.00 C ATOM 157 CG LEU A 13 6.708 3.503 -8.802 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.840 4.559 -9.496 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.825 4.211 -8.024 1.00 0.00 C ATOM 0 H LEU A 13 5.307 0.566 -5.856 1.00 0.00 H new ATOM 0 HA LEU A 13 6.711 0.740 -8.426 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.864 2.456 -8.477 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.552 3.159 -7.027 1.00 0.00 H new ATOM 0 HG LEU A 13 7.204 2.843 -9.514 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.470 5.200 -10.113 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.099 4.065 -10.125 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.333 5.164 -8.745 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.417 4.818 -8.709 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.386 4.851 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.466 3.468 -7.551 1.00 0.00 H new ATOM 171 N CYS A 14 8.513 0.556 -6.763 1.00 0.00 N ATOM 172 CA CYS A 14 9.782 0.669 -6.096 1.00 0.00 C ATOM 173 C CYS A 14 10.735 1.550 -6.859 1.00 0.00 C ATOM 174 O CYS A 14 10.801 1.527 -8.085 1.00 0.00 O ATOM 175 CB CYS A 14 10.450 -0.696 -5.801 1.00 0.00 C ATOM 176 SG CYS A 14 9.533 -1.805 -4.663 1.00 0.00 S ATOM 0 H CYS A 14 8.495 -0.184 -7.465 1.00 0.00 H new ATOM 0 HA CYS A 14 9.558 1.131 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.598 -1.218 -6.746 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.439 -0.512 -5.380 1.00 0.00 H new ATOM 181 N THR A 15 11.547 2.341 -6.150 1.00 0.00 N ATOM 182 CA THR A 15 12.623 3.097 -6.780 1.00 0.00 C ATOM 183 C THR A 15 13.844 2.273 -7.118 1.00 0.00 C ATOM 184 O THR A 15 14.277 1.424 -6.342 1.00 0.00 O ATOM 185 CB THR A 15 13.176 4.224 -5.920 1.00 0.00 C ATOM 186 OG1 THR A 15 13.643 3.740 -4.660 1.00 0.00 O ATOM 187 CG2 THR A 15 12.063 5.252 -5.684 1.00 0.00 C ATOM 0 H THR A 15 11.476 2.471 -5.141 1.00 0.00 H new ATOM 0 HA THR A 15 12.122 3.470 -7.673 1.00 0.00 H new ATOM 0 HB THR A 15 14.020 4.677 -6.441 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.993 4.488 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.445 6.067 -5.068 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.725 5.648 -6.641 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.227 4.773 -5.174 1.00 0.00 H new ATOM 195 N ARG A 16 14.518 2.626 -8.220 1.00 0.00 N ATOM 196 CA ARG A 16 15.865 2.185 -8.492 1.00 0.00 C ATOM 197 C ARG A 16 16.823 3.071 -7.718 1.00 0.00 C ATOM 198 O ARG A 16 16.893 4.280 -7.929 1.00 0.00 O ATOM 199 CB ARG A 16 16.192 2.239 -9.999 1.00 0.00 C ATOM 200 CG ARG A 16 15.554 1.063 -10.743 1.00 0.00 C ATOM 201 CD ARG A 16 15.800 1.073 -12.253 1.00 0.00 C ATOM 202 NE ARG A 16 15.523 -0.319 -12.742 1.00 0.00 N ATOM 203 CZ ARG A 16 16.512 -1.249 -12.896 1.00 0.00 C ATOM 204 NH1 ARG A 16 17.825 -0.889 -12.946 1.00 0.00 N ATOM 205 NH2 ARG A 16 16.181 -2.567 -12.993 1.00 0.00 N ATOM 0 H ARG A 16 14.129 3.230 -8.944 1.00 0.00 H new ATOM 0 HA ARG A 16 15.966 1.146 -8.179 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.832 3.178 -10.419 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.273 2.220 -10.141 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.941 0.132 -10.329 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.479 1.071 -10.561 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.149 1.794 -12.747 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.826 1.365 -12.476 1.00 0.00 H new ATOM 0 HE ARG A 16 14.563 -0.580 -12.967 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.088 0.093 -12.868 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.545 -1.602 -13.062 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.202 -2.852 -12.950 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.912 -3.269 -13.108 1.00 0.00 H new ATOM 219 N SER A 17 17.541 2.486 -6.752 1.00 0.00 N ATOM 220 CA SER A 17 18.267 3.217 -5.735 1.00 0.00 C ATOM 221 C SER A 17 18.996 2.196 -4.897 1.00 0.00 C ATOM 222 O SER A 17 18.994 1.007 -5.218 1.00 0.00 O ATOM 223 CB SER A 17 17.330 4.037 -4.804 1.00 0.00 C ATOM 224 OG SER A 17 18.009 5.109 -4.151 1.00 0.00 O ATOM 0 H SER A 17 17.628 1.474 -6.663 1.00 0.00 H new ATOM 0 HA SER A 17 18.938 3.924 -6.223 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.503 4.438 -5.389 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.898 3.374 -4.054 1.00 0.00 H new ATOM 0 HG SER A 17 17.379 5.595 -3.579 1.00 0.00 H new ATOM 230 N GLN A 18 19.615 2.619 -3.791 1.00 0.00 N ATOM 231 CA GLN A 18 20.386 1.773 -2.911 1.00 0.00 C ATOM 232 C GLN A 18 20.412 2.430 -1.529 1.00 0.00 C ATOM 233 O GLN A 18 21.112 3.428 -1.347 1.00 0.00 O ATOM 234 CB GLN A 18 21.879 1.646 -3.325 1.00 0.00 C ATOM 235 CG GLN A 18 22.183 1.070 -4.730 1.00 0.00 C ATOM 236 CD GLN A 18 22.336 2.190 -5.758 1.00 0.00 C ATOM 237 OE1 GLN A 18 23.021 3.186 -5.500 1.00 0.00 O ATOM 238 NE2 GLN A 18 21.704 2.057 -6.941 1.00 0.00 N ATOM 0 H GLN A 18 19.585 3.591 -3.485 1.00 0.00 H new ATOM 0 HA GLN A 18 19.919 0.789 -2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.331 2.636 -3.262 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.381 1.019 -2.588 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.097 0.477 -4.694 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.379 0.399 -5.034 1.00 0.00 H new ATOM 0 HE21 GLN A 18 21.145 1.225 -7.130 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.785 2.788 -7.648 1.00 0.00 H new ATOM 247 N PRO A 19 19.680 1.971 -0.524 1.00 0.00 N ATOM 248 CA PRO A 19 18.589 1.002 -0.605 1.00 0.00 C ATOM 249 C PRO A 19 17.400 1.576 -1.371 1.00 0.00 C ATOM 250 O PRO A 19 17.391 2.784 -1.624 1.00 0.00 O ATOM 251 CB PRO A 19 18.248 0.774 0.880 1.00 0.00 C ATOM 252 CG PRO A 19 18.514 2.131 1.528 1.00 0.00 C ATOM 253 CD PRO A 19 19.770 2.594 0.797 1.00 0.00 C ATOM 0 HA PRO A 19 18.850 0.087 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.211 0.466 1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 19 18.870 -0.007 1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.682 2.821 1.386 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.676 2.045 2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.806 3.681 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.672 2.281 1.322 1.00 0.00 H new ATOM 261 N PRO A 20 16.420 0.799 -1.798 1.00 0.00 N ATOM 262 CA PRO A 20 15.229 1.328 -2.435 1.00 0.00 C ATOM 263 C PRO A 20 14.314 2.047 -1.466 1.00 0.00 C ATOM 264 O PRO A 20 14.597 2.214 -0.279 1.00 0.00 O ATOM 265 CB PRO A 20 14.568 0.067 -3.018 1.00 0.00 C ATOM 266 CG PRO A 20 14.930 -1.024 -2.015 1.00 0.00 C ATOM 267 CD PRO A 20 16.357 -0.653 -1.622 1.00 0.00 C ATOM 0 HA PRO A 20 15.457 2.087 -3.184 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.488 0.186 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.948 -0.161 -4.014 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.260 -1.023 -1.156 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.877 -2.018 -2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.572 -0.938 -0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.087 -1.161 -2.252 1.00 0.00 H new ATOM 275 N THR A 21 13.161 2.445 -1.991 1.00 0.00 N ATOM 276 CA THR A 21 12.178 3.264 -1.337 1.00 0.00 C ATOM 277 C THR A 21 10.966 2.929 -2.159 1.00 0.00 C ATOM 278 O THR A 21 10.992 2.999 -3.386 1.00 0.00 O ATOM 279 CB THR A 21 12.406 4.765 -1.496 1.00 0.00 C ATOM 280 OG1 THR A 21 13.729 5.167 -1.160 1.00 0.00 O ATOM 281 CG2 THR A 21 11.496 5.494 -0.516 1.00 0.00 C ATOM 0 H THR A 21 12.883 2.184 -2.937 1.00 0.00 H new ATOM 0 HA THR A 21 12.152 3.079 -0.263 1.00 0.00 H new ATOM 0 HB THR A 21 12.211 5.001 -2.542 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.818 6.135 -1.282 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.644 6.570 -0.614 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.456 5.249 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.736 5.186 0.502 1.00 0.00 H new ATOM 289 N CYS A 22 9.891 2.437 -1.534 1.00 0.00 N ATOM 290 CA CYS A 22 8.855 1.797 -2.313 1.00 0.00 C ATOM 291 C CYS A 22 7.513 2.055 -1.693 1.00 0.00 C ATOM 292 O CYS A 22 7.406 2.542 -0.566 1.00 0.00 O ATOM 293 CB CYS A 22 9.180 0.278 -2.456 1.00 0.00 C ATOM 294 SG CYS A 22 8.181 -0.656 -3.666 1.00 0.00 S ATOM 0 H CYS A 22 9.728 2.472 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 22 8.819 2.217 -3.318 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.230 0.178 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.059 -0.191 -1.479 1.00 0.00 H new ATOM 299 N ARG A 23 6.447 1.739 -2.442 1.00 0.00 N ATOM 300 CA ARG A 23 5.112 2.108 -2.040 1.00 0.00 C ATOM 301 C ARG A 23 4.081 1.526 -2.986 1.00 0.00 C ATOM 302 O ARG A 23 4.307 1.276 -4.172 1.00 0.00 O ATOM 303 CB ARG A 23 4.915 3.654 -2.039 1.00 0.00 C ATOM 304 CG ARG A 23 4.197 4.232 -0.803 1.00 0.00 C ATOM 305 CD ARG A 23 3.991 5.754 -0.879 1.00 0.00 C ATOM 306 NE ARG A 23 3.103 6.060 -2.041 1.00 0.00 N ATOM 307 CZ ARG A 23 1.747 5.883 -2.051 1.00 0.00 C ATOM 308 NH1 ARG A 23 1.043 5.582 -0.925 1.00 0.00 N ATOM 309 NH2 ARG A 23 1.104 6.021 -3.247 1.00 0.00 N ATOM 0 H ARG A 23 6.499 1.230 -3.324 1.00 0.00 H new ATOM 0 HA ARG A 23 4.979 1.715 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.893 4.127 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.349 3.931 -2.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.228 3.746 -0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.776 3.994 0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.544 6.121 0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.950 6.260 -0.993 1.00 0.00 H new ATOM 0 HE ARG A 23 3.539 6.427 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.527 5.481 -0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.032 5.458 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.635 6.248 -4.088 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.093 5.897 -3.300 1.00 0.00 H new ATOM 323 N CYS A 24 2.898 1.260 -2.418 1.00 0.00 N ATOM 324 CA CYS A 24 1.725 0.730 -3.071 1.00 0.00 C ATOM 325 C CYS A 24 0.885 1.875 -3.600 1.00 0.00 C ATOM 326 O CYS A 24 0.290 2.627 -2.841 1.00 0.00 O ATOM 327 CB CYS A 24 0.909 -0.099 -2.046 1.00 0.00 C ATOM 328 SG CYS A 24 1.953 -1.344 -1.224 1.00 0.00 S ATOM 0 H CYS A 24 2.739 1.425 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 24 2.017 0.090 -3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.476 0.566 -1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.080 -0.593 -2.552 1.00 0.00 H new ATOM 333 N VAL A 25 0.882 2.094 -4.931 1.00 0.00 N ATOM 334 CA VAL A 25 0.131 3.138 -5.604 1.00 0.00 C ATOM 335 C VAL A 25 -1.376 3.047 -5.446 1.00 0.00 C ATOM 336 O VAL A 25 -2.109 4.013 -5.658 1.00 0.00 O ATOM 337 CB VAL A 25 0.568 3.355 -7.048 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.108 3.486 -7.093 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.094 2.210 -7.955 1.00 0.00 C ATOM 0 H VAL A 25 1.426 1.521 -5.576 1.00 0.00 H new ATOM 0 HA VAL A 25 0.400 4.045 -5.063 1.00 0.00 H new ATOM 0 HB VAL A 25 0.111 4.271 -7.422 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.430 3.642 -8.123 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.419 4.334 -6.483 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.562 2.574 -6.705 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.422 2.396 -8.978 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.517 1.269 -7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.994 2.151 -7.928 1.00 0.00 H new ATOM 349 N ASP A 26 -1.881 1.842 -5.127 1.00 0.00 N ATOM 350 CA ASP A 26 -3.292 1.565 -4.982 1.00 0.00 C ATOM 351 C ASP A 26 -3.873 2.011 -3.644 1.00 0.00 C ATOM 352 O ASP A 26 -3.314 1.764 -2.578 1.00 0.00 O ATOM 353 CB ASP A 26 -3.632 0.072 -5.275 1.00 0.00 C ATOM 354 CG ASP A 26 -3.129 -0.907 -4.227 1.00 0.00 C ATOM 355 OD1 ASP A 26 -3.804 -1.682 -3.571 1.00 0.00 O ATOM 356 OD2 ASP A 26 -1.763 -0.924 -4.077 1.00 0.00 O ATOM 0 H ASP A 26 -1.293 1.025 -4.962 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.779 2.176 -5.742 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.714 -0.031 -5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.209 -0.201 -6.242 1.00 0.00 H new ATOM 362 N VAL A 27 -5.044 2.651 -3.695 1.00 0.00 N ATOM 363 CA VAL A 27 -5.829 3.026 -2.544 1.00 0.00 C ATOM 364 C VAL A 27 -6.683 1.868 -2.078 1.00 0.00 C ATOM 365 O VAL A 27 -7.236 1.113 -2.881 1.00 0.00 O ATOM 366 CB VAL A 27 -6.673 4.248 -2.919 1.00 0.00 C ATOM 367 CG1 VAL A 27 -8.186 4.089 -2.693 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.135 5.488 -2.190 1.00 0.00 C ATOM 0 H VAL A 27 -5.476 2.927 -4.577 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.179 3.285 -1.708 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.570 4.365 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.696 5.006 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.558 3.258 -3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.377 3.890 -1.639 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.736 6.357 -2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.187 5.328 -1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.099 5.660 -2.481 1.00 0.00 H new ATOM 378 N ARG A 28 -6.859 1.731 -0.751 1.00 0.00 N ATOM 379 CA ARG A 28 -7.909 0.889 -0.234 1.00 0.00 C ATOM 380 C ARG A 28 -8.629 1.633 0.853 1.00 0.00 C ATOM 381 O ARG A 28 -8.144 2.620 1.390 1.00 0.00 O ATOM 382 CB ARG A 28 -7.389 -0.459 0.306 1.00 0.00 C ATOM 383 CG ARG A 28 -7.256 -1.541 -0.783 1.00 0.00 C ATOM 384 CD ARG A 28 -8.604 -1.908 -1.428 1.00 0.00 C ATOM 385 NE ARG A 28 -8.413 -2.976 -2.468 1.00 0.00 N ATOM 386 CZ ARG A 28 -8.495 -4.320 -2.231 1.00 0.00 C ATOM 387 NH1 ARG A 28 -8.690 -4.833 -0.983 1.00 0.00 N ATOM 388 NH2 ARG A 28 -8.366 -5.182 -3.282 1.00 0.00 N ATOM 0 H ARG A 28 -6.289 2.192 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.583 0.652 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.417 -0.304 0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.065 -0.816 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.572 -1.190 -1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.812 -2.436 -0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.298 -2.256 -0.663 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.049 -1.023 -1.883 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.207 -2.676 -3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.781 -4.207 -0.183 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.745 -5.843 -0.850 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.211 -4.820 -4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.424 -6.188 -3.126 1.00 0.00 H new ATOM 402 N GLU A 29 -9.863 1.206 1.166 1.00 0.00 N ATOM 403 CA GLU A 29 -10.564 1.512 2.392 1.00 0.00 C ATOM 404 C GLU A 29 -9.767 1.205 3.656 1.00 0.00 C ATOM 405 O GLU A 29 -9.542 2.043 4.525 1.00 0.00 O ATOM 406 CB GLU A 29 -11.950 0.839 2.334 1.00 0.00 C ATOM 407 CG GLU A 29 -12.836 1.454 1.219 1.00 0.00 C ATOM 408 CD GLU A 29 -14.210 0.809 1.091 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.620 0.192 0.124 1.00 0.00 O ATOM 410 OE2 GLU A 29 -15.008 1.038 2.181 1.00 0.00 O ATOM 0 H GLU A 29 -10.408 0.616 0.537 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.702 2.591 2.465 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.829 -0.230 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.449 0.947 3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.963 2.518 1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.315 1.366 0.266 1.00 0.00 H new ATOM 418 N SER A 30 -9.325 -0.062 3.761 1.00 0.00 N ATOM 419 CA SER A 30 -8.404 -0.534 4.787 1.00 0.00 C ATOM 420 C SER A 30 -6.988 -0.027 4.634 1.00 0.00 C ATOM 421 O SER A 30 -6.469 0.149 3.536 1.00 0.00 O ATOM 422 CB SER A 30 -8.308 -2.075 4.963 1.00 0.00 C ATOM 423 OG SER A 30 -9.581 -2.651 5.282 1.00 0.00 O ATOM 0 H SER A 30 -9.611 -0.797 3.114 1.00 0.00 H new ATOM 0 HA SER A 30 -8.874 -0.108 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.925 -2.523 4.046 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.595 -2.308 5.754 1.00 0.00 H new ATOM 0 HG SER A 30 -9.485 -3.621 5.384 1.00 0.00 H new ATOM 429 N CYS A 31 -6.331 0.200 5.780 1.00 0.00 N ATOM 430 CA CYS A 31 -4.927 0.535 5.881 1.00 0.00 C ATOM 431 C CYS A 31 -4.381 -0.312 7.007 1.00 0.00 C ATOM 432 O CYS A 31 -5.137 -0.790 7.852 1.00 0.00 O ATOM 433 CB CYS A 31 -4.749 2.041 6.210 1.00 0.00 C ATOM 434 SG CYS A 31 -3.044 2.683 6.126 1.00 0.00 S ATOM 0 H CYS A 31 -6.791 0.150 6.689 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.405 0.346 4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.367 2.618 5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.135 2.221 7.213 1.00 0.00 H new ATOM 439 N HIS A 32 -3.065 -0.542 7.060 1.00 0.00 N ATOM 440 CA HIS A 32 -2.450 -1.263 8.146 1.00 0.00 C ATOM 441 C HIS A 32 -1.257 -0.472 8.606 1.00 0.00 C ATOM 442 O HIS A 32 -0.531 0.134 7.830 1.00 0.00 O ATOM 443 CB HIS A 32 -2.046 -2.678 7.691 1.00 0.00 C ATOM 444 CG HIS A 32 -1.443 -3.575 8.716 1.00 0.00 C ATOM 445 ND1 HIS A 32 -0.212 -3.615 9.269 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.154 -4.613 9.237 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -0.198 -4.670 10.141 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -1.387 -5.259 10.093 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.409 -0.228 6.345 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.150 -1.383 8.973 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.932 -3.170 7.290 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.337 -2.579 6.869 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.175 -4.865 8.990 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.635 -4.971 10.760 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.663 -6.080 10.632 1.00 0.00 H new ATOM 457 N SER A 33 -1.006 -0.451 9.916 1.00 0.00 N ATOM 458 CA SER A 33 0.078 0.336 10.483 1.00 0.00 C ATOM 459 C SER A 33 1.336 -0.488 10.557 1.00 0.00 C ATOM 460 O SER A 33 1.842 -0.806 11.627 1.00 0.00 O ATOM 461 CB SER A 33 -0.231 0.884 11.895 1.00 0.00 C ATOM 462 OG SER A 33 -1.230 1.897 11.799 1.00 0.00 O ATOM 0 H SER A 33 -1.546 -0.976 10.604 1.00 0.00 H new ATOM 0 HA SER A 33 0.205 1.189 9.817 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.575 0.078 12.543 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.674 1.291 12.346 1.00 0.00 H new ATOM 0 HG SER A 33 -1.430 2.245 12.693 1.00 0.00 H new ATOM 468 N ALA A 34 1.895 -0.835 9.388 1.00 0.00 N ATOM 469 CA ALA A 34 3.233 -1.356 9.246 1.00 0.00 C ATOM 470 C ALA A 34 4.036 -0.288 8.528 1.00 0.00 C ATOM 471 O ALA A 34 4.841 -0.541 7.634 1.00 0.00 O ATOM 472 CB ALA A 34 3.191 -2.663 8.432 1.00 0.00 C ATOM 0 H ALA A 34 1.402 -0.753 8.499 1.00 0.00 H new ATOM 0 HA ALA A 34 3.687 -1.587 10.210 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.202 -3.057 8.324 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.570 -3.394 8.949 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.772 -2.464 7.446 1.00 0.00 H new ATOM 478 N CYS A 35 3.772 0.968 8.913 1.00 0.00 N ATOM 479 CA CYS A 35 4.172 2.165 8.225 1.00 0.00 C ATOM 480 C CYS A 35 4.729 3.170 9.215 1.00 0.00 C ATOM 481 O CYS A 35 5.387 2.825 10.191 1.00 0.00 O ATOM 482 CB CYS A 35 2.928 2.747 7.510 1.00 0.00 C ATOM 483 SG CYS A 35 2.245 1.627 6.257 1.00 0.00 S ATOM 0 H CYS A 35 3.243 1.168 9.762 1.00 0.00 H new ATOM 0 HA CYS A 35 4.950 1.941 7.496 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.159 2.967 8.251 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.196 3.692 7.038 1.00 0.00 H new ATOM 488 N ASP A 36 4.483 4.468 8.989 1.00 0.00 N ATOM 489 CA ASP A 36 4.793 5.521 9.931 1.00 0.00 C ATOM 490 C ASP A 36 3.584 6.440 10.018 1.00 0.00 C ATOM 491 O ASP A 36 3.002 6.589 11.089 1.00 0.00 O ATOM 492 CB ASP A 36 6.099 6.253 9.532 1.00 0.00 C ATOM 493 CG ASP A 36 7.272 5.413 10.008 1.00 0.00 C ATOM 494 OD1 ASP A 36 7.545 5.204 11.174 1.00 0.00 O ATOM 495 OD2 ASP A 36 8.011 4.858 8.989 1.00 0.00 O ATOM 0 H ASP A 36 4.055 4.808 8.128 1.00 0.00 H new ATOM 0 HA ASP A 36 4.987 5.115 10.924 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.143 6.392 8.452 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.133 7.245 9.983 1.00 0.00 H new ATOM 501 N LYS A 37 3.140 7.043 8.894 1.00 0.00 N ATOM 502 CA LYS A 37 1.886 7.759 8.825 1.00 0.00 C ATOM 503 C LYS A 37 0.979 7.220 7.730 1.00 0.00 C ATOM 504 O LYS A 37 1.305 7.293 6.541 1.00 0.00 O ATOM 505 CB LYS A 37 2.158 9.248 8.524 1.00 0.00 C ATOM 506 CG LYS A 37 0.923 10.163 8.541 1.00 0.00 C ATOM 507 CD LYS A 37 0.117 10.071 9.847 1.00 0.00 C ATOM 508 CE LYS A 37 -0.804 11.263 10.125 1.00 0.00 C ATOM 509 NZ LYS A 37 -1.774 11.453 9.029 1.00 0.00 N ATOM 0 H LYS A 37 3.657 7.036 8.015 1.00 0.00 H new ATOM 0 HA LYS A 37 1.390 7.631 9.787 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.876 9.623 9.253 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.630 9.322 7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.241 11.195 8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.276 9.904 7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.486 9.163 9.821 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.813 9.967 10.679 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.337 11.104 11.063 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.207 12.167 10.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.609 11.958 9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.334 12.009 8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.064 10.526 8.657 1.00 0.00 H new ATOM 523 N CYS A 38 -0.193 6.663 8.090 1.00 0.00 N ATOM 524 CA CYS A 38 -1.315 6.490 7.200 1.00 0.00 C ATOM 525 C CYS A 38 -2.198 7.724 7.161 1.00 0.00 C ATOM 526 O CYS A 38 -2.521 8.314 8.192 1.00 0.00 O ATOM 527 CB CYS A 38 -2.111 5.233 7.609 1.00 0.00 C ATOM 528 SG CYS A 38 -3.293 4.693 6.317 1.00 0.00 S ATOM 0 H CYS A 38 -0.372 6.319 9.033 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.937 6.350 6.187 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.416 4.421 7.822 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.655 5.437 8.531 1.00 0.00 H new ATOM 533 N VAL A 39 -2.614 8.152 5.959 1.00 0.00 N ATOM 534 CA VAL A 39 -3.536 9.240 5.760 1.00 0.00 C ATOM 535 C VAL A 39 -4.789 8.624 5.192 1.00 0.00 C ATOM 536 O VAL A 39 -4.716 7.654 4.433 1.00 0.00 O ATOM 537 CB VAL A 39 -2.922 10.192 4.763 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.884 11.276 4.276 1.00 0.00 C ATOM 539 CG2 VAL A 39 -1.719 10.868 5.429 1.00 0.00 C ATOM 0 H VAL A 39 -2.300 7.728 5.086 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.756 9.785 6.678 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.639 9.607 3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.373 11.922 3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.743 10.810 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.223 11.870 5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.257 11.562 4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.051 11.413 6.313 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.992 10.110 5.722 1.00 0.00 H new ATOM 549 N CYS A 40 -5.976 9.157 5.538 1.00 0.00 N ATOM 550 CA CYS A 40 -7.205 8.485 5.204 1.00 0.00 C ATOM 551 C CYS A 40 -8.313 9.475 4.956 1.00 0.00 C ATOM 552 O CYS A 40 -8.879 10.069 5.870 1.00 0.00 O ATOM 553 CB CYS A 40 -7.572 7.533 6.350 1.00 0.00 C ATOM 554 SG CYS A 40 -8.493 6.047 5.858 1.00 0.00 S ATOM 0 H CYS A 40 -6.090 10.037 6.040 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.068 7.916 4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.655 7.223 6.851 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.165 8.082 7.081 1.00 0.00 H new ATOM 559 N ALA A 41 -8.596 9.729 3.672 1.00 0.00 N ATOM 560 CA ALA A 41 -9.670 10.585 3.217 1.00 0.00 C ATOM 561 C ALA A 41 -11.065 10.066 3.512 1.00 0.00 C ATOM 562 O ALA A 41 -11.339 8.869 3.425 1.00 0.00 O ATOM 563 CB ALA A 41 -9.529 10.969 1.742 1.00 0.00 C ATOM 0 H ALA A 41 -8.059 9.325 2.905 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.558 11.487 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.360 11.611 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.590 11.502 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.536 10.068 1.129 1.00 0.00 H new ATOM 569 N TYR A 42 -12.009 10.975 3.817 1.00 0.00 N ATOM 570 CA TYR A 42 -13.331 10.625 4.313 1.00 0.00 C ATOM 571 C TYR A 42 -14.344 10.278 3.233 1.00 0.00 C ATOM 572 O TYR A 42 -15.512 10.015 3.514 1.00 0.00 O ATOM 573 CB TYR A 42 -13.883 11.769 5.208 1.00 0.00 C ATOM 574 CG TYR A 42 -14.098 13.081 4.474 1.00 0.00 C ATOM 575 CD1 TYR A 42 -15.273 13.316 3.733 1.00 0.00 C ATOM 576 CD2 TYR A 42 -13.127 14.095 4.519 1.00 0.00 C ATOM 577 CE1 TYR A 42 -15.459 14.521 3.039 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.308 15.297 3.824 1.00 0.00 C ATOM 579 CZ TYR A 42 -14.471 15.508 3.085 1.00 0.00 C ATOM 580 OH TYR A 42 -14.635 16.719 2.387 1.00 0.00 O ATOM 0 H TYR A 42 -11.863 11.980 3.721 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.194 9.712 4.892 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.829 11.450 5.645 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.191 11.936 6.034 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.041 12.558 3.699 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.228 13.945 5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.363 14.685 2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.546 16.061 3.861 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.851 17.289 2.532 1.00 0.00 H new ATOM 590 N SER A 43 -13.873 10.307 1.987 1.00 0.00 N ATOM 591 CA SER A 43 -14.571 10.323 0.714 1.00 0.00 C ATOM 592 C SER A 43 -15.487 9.149 0.398 1.00 0.00 C ATOM 593 O SER A 43 -16.095 8.520 1.260 1.00 0.00 O ATOM 594 CB SER A 43 -13.523 10.468 -0.421 1.00 0.00 C ATOM 595 OG SER A 43 -12.542 11.452 -0.080 1.00 0.00 O ATOM 0 H SER A 43 -12.865 10.322 1.835 1.00 0.00 H new ATOM 0 HA SER A 43 -15.253 11.170 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.037 9.509 -0.599 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.021 10.750 -1.349 1.00 0.00 H new ATOM 0 HG SER A 43 -11.889 11.528 -0.807 1.00 0.00 H new ATOM 601 N ASN A 44 -15.630 8.797 -0.891 1.00 0.00 N ATOM 602 CA ASN A 44 -16.628 7.873 -1.351 1.00 0.00 C ATOM 603 C ASN A 44 -16.096 7.119 -2.570 1.00 0.00 C ATOM 604 O ASN A 44 -16.105 7.665 -3.673 1.00 0.00 O ATOM 605 CB ASN A 44 -17.865 8.709 -1.754 1.00 0.00 C ATOM 606 CG ASN A 44 -19.126 7.878 -1.939 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.135 6.960 -2.929 1.00 0.00 O flip ATOM 608 ND2 ASN A 44 -20.101 8.065 -1.201 1.00 0.00 N flip ATOM 0 H ASN A 44 -15.038 9.163 -1.637 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.883 7.148 -0.578 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.047 9.465 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.649 9.238 -2.682 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.055 8.768 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -20.951 7.516 -1.330 1.00 0.00 H new ATOM 615 N PRO A 45 -15.651 5.877 -2.436 1.00 0.00 N ATOM 616 CA PRO A 45 -15.456 5.166 -1.173 1.00 0.00 C ATOM 617 C PRO A 45 -14.300 5.778 -0.385 1.00 0.00 C ATOM 618 O PRO A 45 -13.575 6.581 -0.978 1.00 0.00 O ATOM 619 CB PRO A 45 -15.156 3.739 -1.646 1.00 0.00 C ATOM 620 CG PRO A 45 -14.401 3.935 -2.962 1.00 0.00 C ATOM 621 CD PRO A 45 -15.106 5.142 -3.579 1.00 0.00 C ATOM 0 HA PRO A 45 -16.306 5.212 -0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.554 3.196 -0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.072 3.167 -1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.341 4.127 -2.796 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.469 3.056 -3.602 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.411 5.757 -4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.895 4.832 -4.264 1.00 0.00 H new ATOM 629 N PRO A 46 -14.104 5.530 0.901 1.00 0.00 N ATOM 630 CA PRO A 46 -13.044 6.184 1.648 1.00 0.00 C ATOM 631 C PRO A 46 -11.681 5.688 1.226 1.00 0.00 C ATOM 632 O PRO A 46 -11.544 4.561 0.749 1.00 0.00 O ATOM 633 CB PRO A 46 -13.364 5.894 3.113 1.00 0.00 C ATOM 634 CG PRO A 46 -14.273 4.667 3.097 1.00 0.00 C ATOM 635 CD PRO A 46 -14.989 4.735 1.748 1.00 0.00 C ATOM 0 HA PRO A 46 -13.003 7.258 1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.455 5.701 3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.860 6.744 3.582 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.698 3.746 3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.983 4.689 3.924 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.147 3.740 1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.970 5.200 1.843 1.00 0.00 H new ATOM 643 N GLN A 47 -10.666 6.554 1.338 1.00 0.00 N ATOM 644 CA GLN A 47 -9.382 6.330 0.725 1.00 0.00 C ATOM 645 C GLN A 47 -8.376 6.245 1.823 1.00 0.00 C ATOM 646 O GLN A 47 -8.461 6.997 2.784 1.00 0.00 O ATOM 647 CB GLN A 47 -8.958 7.520 -0.166 1.00 0.00 C ATOM 648 CG GLN A 47 -10.020 7.994 -1.180 1.00 0.00 C ATOM 649 CD GLN A 47 -9.977 7.209 -2.485 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.820 6.362 -2.791 1.00 0.00 O ATOM 651 NE2 GLN A 47 -8.981 7.546 -3.334 1.00 0.00 N ATOM 0 H GLN A 47 -10.728 7.428 1.861 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.442 5.428 0.117 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.694 8.359 0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.057 7.241 -0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.010 7.897 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.868 9.052 -1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.294 8.249 -3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.916 7.097 -4.248 1.00 0.00 H new ATOM 660 N CYS A 48 -7.374 5.379 1.701 1.00 0.00 N ATOM 661 CA CYS A 48 -6.452 5.162 2.781 1.00 0.00 C ATOM 662 C CYS A 48 -5.204 4.564 2.170 1.00 0.00 C ATOM 663 O CYS A 48 -5.261 3.650 1.334 1.00 0.00 O ATOM 664 CB CYS A 48 -7.064 4.191 3.829 1.00 0.00 C ATOM 665 SG CYS A 48 -6.989 4.708 5.575 1.00 0.00 S ATOM 0 H CYS A 48 -7.191 4.825 0.865 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.226 6.095 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.110 4.026 3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.557 3.230 3.738 1.00 0.00 H new ATOM 670 N GLN A 49 -4.057 5.171 2.543 1.00 0.00 N ATOM 671 CA GLN A 49 -2.735 4.823 2.095 1.00 0.00 C ATOM 672 C GLN A 49 -1.705 5.260 3.113 1.00 0.00 C ATOM 673 O GLN A 49 -1.838 6.277 3.793 1.00 0.00 O ATOM 674 CB GLN A 49 -2.347 5.599 0.816 1.00 0.00 C ATOM 675 CG GLN A 49 -2.962 5.032 -0.477 1.00 0.00 C ATOM 676 CD GLN A 49 -2.464 5.787 -1.709 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.860 5.229 -2.625 1.00 0.00 O ATOM 678 NE2 GLN A 49 -2.725 7.116 -1.756 1.00 0.00 N ATOM 0 H GLN A 49 -4.052 5.953 3.198 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.749 3.745 1.931 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.657 6.638 0.927 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.261 5.598 0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.709 3.976 -0.569 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.049 5.096 -0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.227 7.565 -0.989 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.420 7.668 -2.558 1.00 0.00 H new ATOM 687 N CYS A 50 -0.583 4.530 3.174 1.00 0.00 N ATOM 688 CA CYS A 50 0.592 4.955 3.913 1.00 0.00 C ATOM 689 C CYS A 50 1.404 5.978 3.142 1.00 0.00 C ATOM 690 O CYS A 50 2.074 5.672 2.162 1.00 0.00 O ATOM 691 CB CYS A 50 1.504 3.768 4.290 1.00 0.00 C ATOM 692 SG CYS A 50 0.700 2.702 5.519 1.00 0.00 S ATOM 0 H CYS A 50 -0.474 3.629 2.709 1.00 0.00 H new ATOM 0 HA CYS A 50 0.217 5.413 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.741 3.188 3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.448 4.141 4.687 1.00 0.00 H new ATOM 697 N TYR A 51 1.334 7.250 3.580 1.00 0.00 N ATOM 698 CA TYR A 51 2.092 8.391 3.083 1.00 0.00 C ATOM 699 C TYR A 51 3.586 8.188 2.999 1.00 0.00 C ATOM 700 O TYR A 51 4.255 8.644 2.075 1.00 0.00 O ATOM 701 CB TYR A 51 1.752 9.687 3.877 1.00 0.00 C ATOM 702 CG TYR A 51 0.780 10.528 3.081 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.342 9.944 2.457 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.994 11.908 2.900 1.00 0.00 C ATOM 705 CE1 TYR A 51 -1.171 10.697 1.622 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.151 12.663 2.078 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.918 12.052 1.418 1.00 0.00 C ATOM 708 OH TYR A 51 -1.740 12.779 0.541 1.00 0.00 O ATOM 0 H TYR A 51 0.704 7.514 4.338 1.00 0.00 H new ATOM 0 HA TYR A 51 1.766 8.502 2.049 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.320 9.430 4.844 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.662 10.254 4.075 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.563 8.901 2.627 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.820 12.390 3.402 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.011 10.227 1.133 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.327 13.721 1.953 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.437 13.710 0.505 1.00 0.00 H new ATOM 718 N ASP A 52 4.147 7.508 4.004 1.00 0.00 N ATOM 719 CA ASP A 52 5.579 7.282 4.083 1.00 0.00 C ATOM 720 C ASP A 52 6.061 6.225 3.089 1.00 0.00 C ATOM 721 O ASP A 52 5.807 5.030 3.239 1.00 0.00 O ATOM 722 CB ASP A 52 6.008 6.889 5.521 1.00 0.00 C ATOM 723 CG ASP A 52 7.527 6.870 5.636 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.283 7.707 5.182 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.978 5.747 6.278 1.00 0.00 O ATOM 0 H ASP A 52 3.618 7.104 4.777 1.00 0.00 H new ATOM 0 HA ASP A 52 6.052 8.227 3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.592 7.597 6.238 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.606 5.907 5.772 1.00 0.00 H new ATOM 731 N THR A 53 6.823 6.672 2.081 1.00 0.00 N ATOM 732 CA THR A 53 7.510 5.863 1.097 1.00 0.00 C ATOM 733 C THR A 53 8.604 5.031 1.736 1.00 0.00 C ATOM 734 O THR A 53 9.637 5.554 2.148 1.00 0.00 O ATOM 735 CB THR A 53 8.134 6.734 0.009 1.00 0.00 C ATOM 736 OG1 THR A 53 7.409 7.944 -0.150 1.00 0.00 O ATOM 737 CG2 THR A 53 8.065 6.011 -1.336 1.00 0.00 C ATOM 0 H THR A 53 6.977 7.669 1.933 1.00 0.00 H new ATOM 0 HA THR A 53 6.764 5.203 0.655 1.00 0.00 H new ATOM 0 HB THR A 53 9.163 6.938 0.307 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.828 8.487 -0.851 1.00 0.00 H new ATOM 0 HG21 THR A 53 8.511 6.637 -2.109 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.610 5.069 -1.271 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.024 5.810 -1.588 1.00 0.00 H new ATOM 745 N HIS A 54 8.393 3.715 1.918 1.00 0.00 N ATOM 746 CA HIS A 54 9.342 2.898 2.638 1.00 0.00 C ATOM 747 C HIS A 54 9.415 1.491 2.105 1.00 0.00 C ATOM 748 O HIS A 54 10.273 1.174 1.287 1.00 0.00 O ATOM 749 CB HIS A 54 9.116 2.923 4.169 1.00 0.00 C ATOM 750 CG HIS A 54 10.096 2.090 4.951 1.00 0.00 C ATOM 751 ND1 HIS A 54 9.690 1.458 6.084 1.00 0.00 N ATOM 752 CD2 HIS A 54 11.390 1.739 4.741 1.00 0.00 C ATOM 753 CE1 HIS A 54 10.691 0.736 6.549 1.00 0.00 C ATOM 754 NE2 HIS A 54 11.740 0.887 5.755 1.00 0.00 N ATOM 0 H HIS A 54 7.575 3.213 1.573 1.00 0.00 H new ATOM 0 HA HIS A 54 10.317 3.353 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.174 3.954 4.517 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.106 2.571 4.382 1.00 0.00 H new ATOM 0 HD2 HIS A 54 12.023 2.068 3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 54 10.660 0.120 7.436 1.00 0.00 H new ATOM 0 HE2 HIS A 54 12.651 0.445 5.877 1.00 0.00 H new ATOM 763 N LYS A 55 8.554 0.593 2.628 1.00 0.00 N ATOM 764 CA LYS A 55 8.680 -0.830 2.481 1.00 0.00 C ATOM 765 C LYS A 55 8.306 -1.359 1.112 1.00 0.00 C ATOM 766 O LYS A 55 7.661 -0.691 0.308 1.00 0.00 O ATOM 767 CB LYS A 55 7.927 -1.563 3.619 1.00 0.00 C ATOM 768 CG LYS A 55 6.393 -1.675 3.493 1.00 0.00 C ATOM 769 CD LYS A 55 5.627 -0.355 3.696 1.00 0.00 C ATOM 770 CE LYS A 55 4.099 -0.516 3.694 1.00 0.00 C ATOM 771 NZ LYS A 55 3.640 -1.354 4.827 1.00 0.00 N ATOM 0 H LYS A 55 7.738 0.869 3.175 1.00 0.00 H new ATOM 0 HA LYS A 55 9.744 -1.048 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.334 -2.571 3.698 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.153 -1.054 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.152 -2.070 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.035 -2.401 4.223 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.934 0.090 4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.910 0.343 2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.629 0.466 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.781 -0.967 2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.607 -1.278 4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.900 -2.346 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.090 -1.027 5.706 1.00 0.00 H new ATOM 785 N PHE A 56 8.756 -2.592 0.823 1.00 0.00 N ATOM 786 CA PHE A 56 8.711 -3.197 -0.492 1.00 0.00 C ATOM 787 C PHE A 56 7.315 -3.648 -0.915 1.00 0.00 C ATOM 788 O PHE A 56 6.334 -3.592 -0.176 1.00 0.00 O ATOM 789 CB PHE A 56 9.743 -4.357 -0.628 1.00 0.00 C ATOM 790 CG PHE A 56 9.488 -5.429 0.400 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.999 -5.320 1.707 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.700 -6.545 0.072 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.722 -6.299 2.664 1.00 0.00 C ATOM 794 CE2 PHE A 56 8.424 -7.528 1.027 1.00 0.00 C ATOM 795 CZ PHE A 56 8.930 -7.402 2.326 1.00 0.00 C ATOM 0 H PHE A 56 9.171 -3.202 1.528 1.00 0.00 H new ATOM 0 HA PHE A 56 8.993 -2.404 -1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.684 -4.786 -1.628 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.753 -3.966 -0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.611 -4.471 1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.304 -6.644 -0.928 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.119 -6.205 3.664 1.00 0.00 H new ATOM 0 HE2 PHE A 56 7.821 -8.384 0.763 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.709 -8.156 3.067 1.00 0.00 H new ATOM 805 N CYS A 57 7.188 -4.115 -2.167 1.00 0.00 N ATOM 806 CA CYS A 57 5.910 -4.488 -2.722 1.00 0.00 C ATOM 807 C CYS A 57 5.455 -5.867 -2.288 1.00 0.00 C ATOM 808 O CYS A 57 6.022 -6.892 -2.660 1.00 0.00 O ATOM 809 CB CYS A 57 5.953 -4.393 -4.260 1.00 0.00 C ATOM 810 SG CYS A 57 4.338 -4.614 -5.056 1.00 0.00 S ATOM 0 H CYS A 57 7.973 -4.238 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 57 5.176 -3.783 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.356 -3.421 -4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.641 -5.147 -4.642 1.00 0.00 H new ATOM 815 N TYR A 58 4.397 -5.895 -1.476 1.00 0.00 N ATOM 816 CA TYR A 58 3.806 -7.100 -0.926 1.00 0.00 C ATOM 817 C TYR A 58 2.908 -7.879 -1.876 1.00 0.00 C ATOM 818 O TYR A 58 2.667 -7.536 -3.033 1.00 0.00 O ATOM 819 CB TYR A 58 2.953 -6.750 0.335 1.00 0.00 C ATOM 820 CG TYR A 58 3.305 -7.628 1.493 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.593 -7.530 2.038 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.385 -8.510 2.082 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.957 -8.303 3.142 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.748 -9.281 3.189 1.00 0.00 C ATOM 825 CZ TYR A 58 4.031 -9.176 3.725 1.00 0.00 C ATOM 826 OH TYR A 58 4.357 -9.926 4.869 1.00 0.00 O ATOM 0 H TYR A 58 3.917 -5.046 -1.177 1.00 0.00 H new ATOM 0 HA TYR A 58 4.660 -7.737 -0.696 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.113 -5.706 0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.894 -6.860 0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.310 -6.851 1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.388 -8.593 1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.955 -8.227 3.547 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.033 -9.960 3.631 1.00 0.00 H new ATOM 0 HH TYR A 58 3.588 -10.475 5.130 1.00 0.00 H new ATOM 836 N LYS A 59 2.368 -8.975 -1.327 1.00 0.00 N ATOM 837 CA LYS A 59 1.252 -9.764 -1.796 1.00 0.00 C ATOM 838 C LYS A 59 0.015 -8.950 -2.151 1.00 0.00 C ATOM 839 O LYS A 59 -0.212 -7.842 -1.665 1.00 0.00 O ATOM 840 CB LYS A 59 0.834 -10.815 -0.745 1.00 0.00 C ATOM 841 CG LYS A 59 1.948 -11.775 -0.303 1.00 0.00 C ATOM 842 CD LYS A 59 1.442 -12.806 0.715 1.00 0.00 C ATOM 843 CE LYS A 59 2.556 -13.385 1.593 1.00 0.00 C ATOM 844 NZ LYS A 59 3.563 -14.091 0.776 1.00 0.00 N ATOM 0 H LYS A 59 2.748 -9.357 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 59 1.619 -10.236 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.454 -10.295 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.009 -11.402 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.349 -12.292 -1.175 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.767 -11.204 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.691 -12.339 1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.948 -13.619 0.184 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.036 -12.583 2.154 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.128 -14.072 2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.269 -14.531 1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.096 -14.827 0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.034 -13.413 0.144 1.00 0.00 H new ATOM 858 N ALA A 60 -0.845 -9.504 -3.011 1.00 0.00 N ATOM 859 CA ALA A 60 -2.075 -8.873 -3.413 1.00 0.00 C ATOM 860 C ALA A 60 -3.151 -8.889 -2.346 1.00 0.00 C ATOM 861 O ALA A 60 -3.239 -9.783 -1.513 1.00 0.00 O ATOM 862 CB ALA A 60 -2.607 -9.605 -4.647 1.00 0.00 C ATOM 0 H ALA A 60 -0.691 -10.414 -3.445 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.845 -7.826 -3.613 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.540 -9.143 -4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.874 -9.543 -5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.786 -10.651 -4.400 1.00 0.00 H new ATOM 868 N CYS A 61 -4.050 -7.890 -2.383 1.00 0.00 N ATOM 869 CA CYS A 61 -5.103 -7.698 -1.397 1.00 0.00 C ATOM 870 C CYS A 61 -6.368 -8.423 -1.809 1.00 0.00 C ATOM 871 O CYS A 61 -7.491 -7.933 -1.754 1.00 0.00 O ATOM 872 CB CYS A 61 -5.366 -6.196 -1.114 1.00 0.00 C ATOM 873 SG CYS A 61 -5.679 -5.859 0.647 1.00 0.00 S ATOM 0 H CYS A 61 -4.056 -7.184 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.760 -8.136 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -4.507 -5.612 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.222 -5.864 -1.701 1.00 0.00 H new ATOM 878 N HIS A 62 -6.175 -9.682 -2.215 1.00 0.00 N ATOM 879 CA HIS A 62 -7.216 -10.672 -2.344 1.00 0.00 C ATOM 880 C HIS A 62 -7.159 -11.558 -1.121 1.00 0.00 C ATOM 881 O HIS A 62 -6.142 -11.644 -0.437 1.00 0.00 O ATOM 882 CB HIS A 62 -7.066 -11.491 -3.641 1.00 0.00 C ATOM 883 CG HIS A 62 -7.881 -10.896 -4.751 1.00 0.00 C ATOM 884 ND1 HIS A 62 -9.133 -11.378 -5.004 1.00 0.00 N ATOM 885 CD2 HIS A 62 -7.698 -9.822 -5.558 1.00 0.00 C ATOM 886 CE1 HIS A 62 -9.693 -10.633 -5.940 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.844 -9.680 -6.298 1.00 0.00 N ATOM 0 H HIS A 62 -5.254 -10.039 -2.468 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.188 -10.183 -2.409 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -6.017 -11.526 -3.934 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -7.382 -12.519 -3.464 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.818 -9.198 -5.608 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -10.683 -10.777 -6.348 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -9.014 -8.963 -7.004 1.00 0.00 H new