USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 458 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 Set 1.1: A 39 CYS SG : rot -9:sc= -0.433 USER MOD Set 1.2: A 42 CYS SG : rot -69:sc= -0.585 USER MOD Set 1.3: A 60 CYS SG : rot 180:sc= 0.731 USER MOD Set 1.4: A 64 CYS SG : rot 164:sc= -0.227 USER MOD Set 2.1: A 12 CYS SG : rot 150:sc= -0.489 USER MOD Set 2.2: A 15 CYS SG : rot -48:sc= -1.09 USER MOD Set 2.3: A 33 HIS : no HE2:sc= -0.785 K(o=-5.1,f=-6.3) USER MOD Set 2.4: A 36 CYS SG : rot 180:sc= -2.71 USER MOD Single : A 10 SER OG : rot 26:sc= 0.0638 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -136:sc= -1.27 (180deg=-5.71!) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0245 (180deg=-0.217) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00963 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.844 (180deg=-1.58) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -160:sc= -1.33 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 152:sc= -0.162 (180deg=-0.788) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0612 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -3.73! C(o=-3.7!,f=-9.3!) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 57 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.169) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N SER A 10 -14.103 2.296 -9.634 1.00 0.00 N ATOM 94 CA SER A 10 -12.671 2.245 -9.903 1.00 0.00 C ATOM 95 C SER A 10 -12.214 0.809 -10.144 1.00 0.00 C ATOM 96 O SER A 10 -12.972 -0.139 -9.940 1.00 0.00 O ATOM 97 CB SER A 10 -11.889 2.852 -8.737 1.00 0.00 C ATOM 98 OG SER A 10 -12.266 4.200 -8.517 1.00 0.00 O ATOM 0 HA SER A 10 -12.475 2.826 -10.804 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.067 2.269 -7.833 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.820 2.799 -8.945 1.00 0.00 H new ATOM 0 HG SER A 10 -13.178 4.342 -8.845 1.00 0.00 H new ATOM 104 N LYS A 11 -10.968 0.657 -10.580 1.00 0.00 N ATOM 105 CA LYS A 11 -10.407 -0.662 -10.849 1.00 0.00 C ATOM 106 C LYS A 11 -9.111 -0.871 -10.071 1.00 0.00 C ATOM 107 O LYS A 11 -8.588 0.059 -9.456 1.00 0.00 O ATOM 108 CB LYS A 11 -10.148 -0.833 -12.347 1.00 0.00 C ATOM 109 CG LYS A 11 -11.366 -1.300 -13.126 1.00 0.00 C ATOM 110 CD LYS A 11 -11.274 -0.909 -14.591 1.00 0.00 C ATOM 111 CE LYS A 11 -11.613 0.559 -14.798 1.00 0.00 C ATOM 112 NZ LYS A 11 -11.106 1.067 -16.103 1.00 0.00 N ATOM 0 H LYS A 11 -10.327 1.431 -10.755 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.130 -1.410 -10.524 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.806 0.117 -12.759 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.340 -1.551 -12.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.459 -2.383 -13.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.266 -0.868 -12.689 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.267 -1.106 -14.959 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.954 -1.527 -15.177 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.694 0.692 -14.752 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.184 1.148 -13.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.357 2.071 -16.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.072 0.964 -16.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.534 0.522 -16.878 1.00 0.00 H new ATOM 126 N CYS A 12 -8.598 -2.096 -10.103 1.00 0.00 N ATOM 127 CA CYS A 12 -7.363 -2.427 -9.402 1.00 0.00 C ATOM 128 C CYS A 12 -6.189 -2.498 -10.374 1.00 0.00 C ATOM 129 O CYS A 12 -6.222 -3.212 -11.376 1.00 0.00 O ATOM 130 CB CYS A 12 -7.512 -3.760 -8.666 1.00 0.00 C ATOM 131 SG CYS A 12 -6.013 -4.289 -7.776 1.00 0.00 S ATOM 0 H CYS A 12 -9.019 -2.877 -10.607 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.163 -1.639 -8.676 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.335 -3.681 -7.955 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.786 -4.532 -9.386 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.351 -4.991 -6.735 1.00 0.00 H new ATOM 136 N PRO A 13 -5.124 -1.739 -10.071 1.00 0.00 N ATOM 137 CA PRO A 13 -3.919 -1.699 -10.904 1.00 0.00 C ATOM 138 C PRO A 13 -3.130 -3.003 -10.846 1.00 0.00 C ATOM 139 O PRO A 13 -2.031 -3.100 -11.392 1.00 0.00 O ATOM 140 CB PRO A 13 -3.106 -0.554 -10.296 1.00 0.00 C ATOM 141 CG PRO A 13 -3.563 -0.475 -8.880 1.00 0.00 C ATOM 142 CD PRO A 13 -5.016 -0.864 -8.892 1.00 0.00 C ATOM 0 HA PRO A 13 -4.157 -1.558 -11.958 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.036 -0.753 -10.356 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.286 0.383 -10.823 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.984 -1.146 -8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.432 0.532 -8.483 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.300 -1.385 -7.978 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.665 0.008 -8.977 1.00 0.00 H new ATOM 150 N LYS A 14 -3.698 -4.003 -10.180 1.00 0.00 N ATOM 151 CA LYS A 14 -3.049 -5.302 -10.052 1.00 0.00 C ATOM 152 C LYS A 14 -3.754 -6.350 -10.908 1.00 0.00 C ATOM 153 O LYS A 14 -3.137 -6.983 -11.764 1.00 0.00 O ATOM 154 CB LYS A 14 -3.039 -5.747 -8.588 1.00 0.00 C ATOM 155 CG LYS A 14 -2.153 -6.953 -8.324 1.00 0.00 C ATOM 156 CD LYS A 14 -0.741 -6.537 -7.949 1.00 0.00 C ATOM 157 CE LYS A 14 0.159 -6.450 -9.172 1.00 0.00 C ATOM 158 NZ LYS A 14 0.137 -7.709 -9.967 1.00 0.00 N ATOM 0 H LYS A 14 -4.606 -3.938 -9.721 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.022 -5.203 -10.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.703 -4.917 -7.967 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.058 -5.982 -8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.582 -7.552 -7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.123 -7.585 -9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.767 -5.570 -7.446 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.326 -7.254 -7.241 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.161 -5.618 -9.800 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.181 -6.237 -8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.107 -7.961 -10.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.268 -8.475 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.443 -7.572 -10.819 1.00 0.00 H new ATOM 172 N CYS A 15 -5.049 -6.526 -10.671 1.00 0.00 N ATOM 173 CA CYS A 15 -5.839 -7.495 -11.421 1.00 0.00 C ATOM 174 C CYS A 15 -6.768 -6.793 -12.407 1.00 0.00 C ATOM 175 O CYS A 15 -7.605 -7.430 -13.048 1.00 0.00 O ATOM 176 CB CYS A 15 -6.656 -8.367 -10.465 1.00 0.00 C ATOM 177 SG CYS A 15 -7.668 -7.424 -9.281 1.00 0.00 S ATOM 0 H CYS A 15 -5.574 -6.010 -9.965 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.153 -8.128 -11.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.309 -9.015 -11.050 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.977 -9.015 -9.911 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.940 -6.502 -8.726 1.00 0.00 H new ATOM 182 N ASP A 16 -6.614 -5.479 -12.524 1.00 0.00 N ATOM 183 CA ASP A 16 -7.438 -4.690 -13.433 1.00 0.00 C ATOM 184 C ASP A 16 -8.919 -4.990 -13.222 1.00 0.00 C ATOM 185 O ASP A 16 -9.695 -5.044 -14.177 1.00 0.00 O ATOM 186 CB ASP A 16 -7.049 -4.975 -14.884 1.00 0.00 C ATOM 187 CG ASP A 16 -7.409 -3.833 -15.814 1.00 0.00 C ATOM 188 OD1 ASP A 16 -6.857 -2.727 -15.638 1.00 0.00 O ATOM 189 OD2 ASP A 16 -8.245 -4.045 -16.718 1.00 0.00 O ATOM 0 H ASP A 16 -5.926 -4.937 -12.001 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.265 -3.635 -13.219 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.976 -5.161 -14.940 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.548 -5.884 -15.219 1.00 0.00 H new ATOM 194 N LYS A 17 -9.305 -5.184 -11.966 1.00 0.00 N ATOM 195 CA LYS A 17 -10.693 -5.478 -11.628 1.00 0.00 C ATOM 196 C LYS A 17 -11.268 -4.405 -10.709 1.00 0.00 C ATOM 197 O LYS A 17 -10.528 -3.674 -10.050 1.00 0.00 O ATOM 198 CB LYS A 17 -10.797 -6.849 -10.956 1.00 0.00 C ATOM 199 CG LYS A 17 -10.578 -8.011 -11.908 1.00 0.00 C ATOM 200 CD LYS A 17 -11.882 -8.465 -12.543 1.00 0.00 C ATOM 201 CE LYS A 17 -11.647 -9.112 -13.899 1.00 0.00 C ATOM 202 NZ LYS A 17 -11.244 -8.113 -14.927 1.00 0.00 N ATOM 0 H LYS A 17 -8.676 -5.143 -11.164 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.271 -5.488 -12.552 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.064 -6.906 -10.151 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.781 -6.946 -10.498 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.876 -7.716 -12.688 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.125 -8.844 -11.369 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.382 -9.174 -11.883 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.549 -7.610 -12.657 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.872 -9.873 -13.809 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.556 -9.619 -14.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.403 -8.508 -15.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.811 -7.249 -14.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.236 -7.884 -14.812 1.00 0.00 H new ATOM 216 N THR A 18 -12.594 -4.315 -10.669 1.00 0.00 N ATOM 217 CA THR A 18 -13.269 -3.332 -9.831 1.00 0.00 C ATOM 218 C THR A 18 -13.134 -3.683 -8.354 1.00 0.00 C ATOM 219 O THR A 18 -13.579 -4.744 -7.915 1.00 0.00 O ATOM 220 CB THR A 18 -14.763 -3.221 -10.187 1.00 0.00 C ATOM 221 OG1 THR A 18 -14.950 -3.438 -11.590 1.00 0.00 O ATOM 222 CG2 THR A 18 -15.312 -1.855 -9.802 1.00 0.00 C ATOM 0 H THR A 18 -13.222 -4.912 -11.208 1.00 0.00 H new ATOM 0 HA THR A 18 -12.787 -2.373 -10.019 1.00 0.00 H new ATOM 0 HB THR A 18 -15.304 -3.983 -9.627 1.00 0.00 H new ATOM 0 HG1 THR A 18 -15.903 -3.367 -11.808 1.00 0.00 H new ATOM 0 HG21 THR A 18 -16.369 -1.801 -10.063 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.195 -1.705 -8.729 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.765 -1.079 -10.338 1.00 0.00 H new ATOM 230 N VAL A 19 -12.518 -2.786 -7.590 1.00 0.00 N ATOM 231 CA VAL A 19 -12.327 -3.001 -6.161 1.00 0.00 C ATOM 232 C VAL A 19 -13.559 -2.574 -5.371 1.00 0.00 C ATOM 233 O VAL A 19 -14.078 -1.473 -5.557 1.00 0.00 O ATOM 234 CB VAL A 19 -11.101 -2.229 -5.637 1.00 0.00 C ATOM 235 CG1 VAL A 19 -10.941 -2.436 -4.138 1.00 0.00 C ATOM 236 CG2 VAL A 19 -9.845 -2.658 -6.379 1.00 0.00 C ATOM 0 H VAL A 19 -12.143 -1.903 -7.937 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.162 -4.069 -6.021 1.00 0.00 H new ATOM 0 HB VAL A 19 -11.258 -1.166 -5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.070 -1.883 -3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -11.832 -2.076 -3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -10.806 -3.497 -3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.989 -2.103 -5.996 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.681 -3.725 -6.230 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.963 -2.454 -7.443 1.00 0.00 H new ATOM 246 N TYR A 20 -14.022 -3.452 -4.488 1.00 0.00 N ATOM 247 CA TYR A 20 -15.195 -3.167 -3.671 1.00 0.00 C ATOM 248 C TYR A 20 -14.791 -2.818 -2.241 1.00 0.00 C ATOM 249 O TYR A 20 -13.792 -3.321 -1.726 1.00 0.00 O ATOM 250 CB TYR A 20 -16.144 -4.367 -3.666 1.00 0.00 C ATOM 251 CG TYR A 20 -16.113 -5.167 -4.948 1.00 0.00 C ATOM 252 CD1 TYR A 20 -16.495 -4.596 -6.156 1.00 0.00 C ATOM 253 CD2 TYR A 20 -15.703 -6.495 -4.953 1.00 0.00 C ATOM 254 CE1 TYR A 20 -16.470 -5.324 -7.330 1.00 0.00 C ATOM 255 CE2 TYR A 20 -15.673 -7.230 -6.122 1.00 0.00 C ATOM 256 CZ TYR A 20 -16.058 -6.640 -7.308 1.00 0.00 C ATOM 257 OH TYR A 20 -16.030 -7.369 -8.475 1.00 0.00 O ATOM 0 H TYR A 20 -13.603 -4.367 -4.320 1.00 0.00 H new ATOM 0 HA TYR A 20 -15.708 -2.309 -4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -15.886 -5.021 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -17.161 -4.015 -3.491 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -16.817 -3.565 -6.177 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -15.402 -6.961 -4.026 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -16.771 -4.865 -8.260 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -15.350 -8.260 -6.108 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.715 -8.277 -8.286 1.00 0.00 H new ATOM 267 N PHE A 21 -15.576 -1.955 -1.605 1.00 0.00 N ATOM 268 CA PHE A 21 -15.302 -1.538 -0.235 1.00 0.00 C ATOM 269 C PHE A 21 -14.819 -2.716 0.606 1.00 0.00 C ATOM 270 O PHE A 21 -13.964 -2.561 1.478 1.00 0.00 O ATOM 271 CB PHE A 21 -16.555 -0.926 0.395 1.00 0.00 C ATOM 272 CG PHE A 21 -16.413 -0.652 1.865 1.00 0.00 C ATOM 273 CD1 PHE A 21 -15.522 0.305 2.322 1.00 0.00 C ATOM 274 CD2 PHE A 21 -17.173 -1.351 2.789 1.00 0.00 C ATOM 275 CE1 PHE A 21 -15.390 0.558 3.674 1.00 0.00 C ATOM 276 CE2 PHE A 21 -17.045 -1.102 4.143 1.00 0.00 C ATOM 277 CZ PHE A 21 -16.153 -0.145 4.586 1.00 0.00 C ATOM 0 H PHE A 21 -16.407 -1.531 -2.017 1.00 0.00 H new ATOM 0 HA PHE A 21 -14.513 -0.786 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -16.793 0.005 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -17.397 -1.600 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -14.924 0.859 1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -17.873 -2.099 2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.690 1.305 4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -17.642 -1.655 4.853 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.052 0.053 5.643 1.00 0.00 H new ATOM 287 N ALA A 22 -15.374 -3.894 0.337 1.00 0.00 N ATOM 288 CA ALA A 22 -15.000 -5.099 1.067 1.00 0.00 C ATOM 289 C ALA A 22 -13.485 -5.271 1.103 1.00 0.00 C ATOM 290 O ALA A 22 -12.906 -5.530 2.157 1.00 0.00 O ATOM 291 CB ALA A 22 -15.657 -6.320 0.441 1.00 0.00 C ATOM 0 H ALA A 22 -16.084 -4.039 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.352 -4.997 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.369 -7.213 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.741 -6.207 0.473 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.333 -6.417 -0.595 1.00 0.00 H new ATOM 297 N GLU A 23 -12.849 -5.125 -0.055 1.00 0.00 N ATOM 298 CA GLU A 23 -11.402 -5.266 -0.155 1.00 0.00 C ATOM 299 C GLU A 23 -10.749 -3.937 -0.527 1.00 0.00 C ATOM 300 O GLU A 23 -9.605 -3.899 -0.980 1.00 0.00 O ATOM 301 CB GLU A 23 -11.041 -6.332 -1.192 1.00 0.00 C ATOM 302 CG GLU A 23 -11.291 -7.753 -0.716 1.00 0.00 C ATOM 303 CD GLU A 23 -12.700 -7.954 -0.193 1.00 0.00 C ATOM 304 OE1 GLU A 23 -13.650 -7.852 -0.997 1.00 0.00 O ATOM 305 OE2 GLU A 23 -12.852 -8.213 1.019 1.00 0.00 O ATOM 0 H GLU A 23 -13.314 -4.909 -0.937 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.025 -5.575 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -11.619 -6.155 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.989 -6.227 -1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.111 -8.445 -1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -10.577 -8.000 0.070 1.00 0.00 H new ATOM 312 N LYS A 24 -11.486 -2.849 -0.333 1.00 0.00 N ATOM 313 CA LYS A 24 -10.982 -1.517 -0.646 1.00 0.00 C ATOM 314 C LYS A 24 -9.871 -1.115 0.319 1.00 0.00 C ATOM 315 O LYS A 24 -10.066 -1.101 1.535 1.00 0.00 O ATOM 316 CB LYS A 24 -12.117 -0.493 -0.589 1.00 0.00 C ATOM 317 CG LYS A 24 -11.665 0.932 -0.855 1.00 0.00 C ATOM 318 CD LYS A 24 -11.817 1.301 -2.322 1.00 0.00 C ATOM 319 CE LYS A 24 -13.170 1.936 -2.600 1.00 0.00 C ATOM 320 NZ LYS A 24 -14.290 0.983 -2.361 1.00 0.00 N ATOM 0 H LYS A 24 -12.435 -2.863 0.040 1.00 0.00 H new ATOM 0 HA LYS A 24 -10.572 -1.539 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.878 -0.766 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.587 -0.539 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -12.249 1.620 -0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.623 1.046 -0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.024 1.992 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.700 0.409 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.297 2.813 -1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.203 2.283 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.156 1.345 -2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.051 0.057 -2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.446 0.881 -1.338 1.00 0.00 H new ATOM 334 N VAL A 25 -8.706 -0.787 -0.230 1.00 0.00 N ATOM 335 CA VAL A 25 -7.565 -0.382 0.582 1.00 0.00 C ATOM 336 C VAL A 25 -6.759 0.712 -0.109 1.00 0.00 C ATOM 337 O VAL A 25 -6.211 0.504 -1.191 1.00 0.00 O ATOM 338 CB VAL A 25 -6.638 -1.575 0.882 1.00 0.00 C ATOM 339 CG1 VAL A 25 -6.179 -2.234 -0.410 1.00 0.00 C ATOM 340 CG2 VAL A 25 -5.446 -1.126 1.714 1.00 0.00 C ATOM 0 H VAL A 25 -8.528 -0.794 -1.234 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.965 0.003 1.520 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.198 -2.312 1.458 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.525 -3.074 -0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.047 -2.592 -0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.636 -1.508 -1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.801 -1.981 1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.884 -0.370 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.798 -0.705 2.656 1.00 0.00 H new ATOM 350 N SER A 26 -6.691 1.879 0.524 1.00 0.00 N ATOM 351 CA SER A 26 -5.955 3.008 -0.031 1.00 0.00 C ATOM 352 C SER A 26 -4.450 2.781 0.076 1.00 0.00 C ATOM 353 O SER A 26 -3.963 2.229 1.062 1.00 0.00 O ATOM 354 CB SER A 26 -6.340 4.300 0.692 1.00 0.00 C ATOM 355 OG SER A 26 -5.946 4.260 2.053 1.00 0.00 O ATOM 0 H SER A 26 -7.137 2.067 1.422 1.00 0.00 H new ATOM 0 HA SER A 26 -6.217 3.098 -1.085 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.869 5.150 0.199 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.418 4.450 0.626 1.00 0.00 H new ATOM 0 HG SER A 26 -6.202 5.098 2.492 1.00 0.00 H new ATOM 361 N SER A 27 -3.719 3.211 -0.947 1.00 0.00 N ATOM 362 CA SER A 27 -2.270 3.052 -0.972 1.00 0.00 C ATOM 363 C SER A 27 -1.657 3.830 -2.133 1.00 0.00 C ATOM 364 O SER A 27 -2.009 3.615 -3.294 1.00 0.00 O ATOM 365 CB SER A 27 -1.900 1.572 -1.083 1.00 0.00 C ATOM 366 OG SER A 27 -0.601 1.331 -0.570 1.00 0.00 O ATOM 0 H SER A 27 -4.107 3.672 -1.770 1.00 0.00 H new ATOM 0 HA SER A 27 -1.870 3.450 -0.040 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.627 0.970 -0.538 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.946 1.260 -2.126 1.00 0.00 H new ATOM 0 HG SER A 27 -0.261 0.483 -0.925 1.00 0.00 H new ATOM 372 N LEU A 28 -0.739 4.734 -1.812 1.00 0.00 N ATOM 373 CA LEU A 28 -0.076 5.545 -2.827 1.00 0.00 C ATOM 374 C LEU A 28 -1.096 6.301 -3.672 1.00 0.00 C ATOM 375 O LEU A 28 -0.880 6.539 -4.859 1.00 0.00 O ATOM 376 CB LEU A 28 0.793 4.663 -3.725 1.00 0.00 C ATOM 377 CG LEU A 28 2.209 4.380 -3.220 1.00 0.00 C ATOM 378 CD1 LEU A 28 2.178 3.371 -2.083 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.089 3.879 -4.356 1.00 0.00 C ATOM 0 H LEU A 28 -0.436 4.924 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 28 0.558 6.272 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.283 3.711 -3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.866 5.136 -4.704 1.00 0.00 H new ATOM 0 HG LEU A 28 2.632 5.310 -2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.194 3.182 -1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.582 3.767 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.736 2.439 -2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.093 3.683 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.668 2.960 -4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.137 4.635 -5.140 1.00 0.00 H new ATOM 391 N GLY A 29 -2.208 6.680 -3.049 1.00 0.00 N ATOM 392 CA GLY A 29 -3.245 7.407 -3.758 1.00 0.00 C ATOM 393 C GLY A 29 -3.932 6.559 -4.810 1.00 0.00 C ATOM 394 O GLY A 29 -4.248 7.041 -5.898 1.00 0.00 O ATOM 0 H GLY A 29 -2.409 6.497 -2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.986 7.765 -3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.809 8.286 -4.232 1.00 0.00 H new ATOM 398 N LYS A 30 -4.165 5.292 -4.486 1.00 0.00 N ATOM 399 CA LYS A 30 -4.819 4.373 -5.410 1.00 0.00 C ATOM 400 C LYS A 30 -5.720 3.397 -4.660 1.00 0.00 C ATOM 401 O LYS A 30 -5.814 3.442 -3.434 1.00 0.00 O ATOM 402 CB LYS A 30 -3.775 3.601 -6.219 1.00 0.00 C ATOM 403 CG LYS A 30 -3.087 4.440 -7.283 1.00 0.00 C ATOM 404 CD LYS A 30 -3.948 4.577 -8.528 1.00 0.00 C ATOM 405 CE LYS A 30 -3.182 5.236 -9.665 1.00 0.00 C ATOM 406 NZ LYS A 30 -2.964 6.688 -9.417 1.00 0.00 N ATOM 0 H LYS A 30 -3.910 4.878 -3.589 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.436 4.960 -6.091 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.022 3.203 -5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.256 2.747 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.866 5.429 -6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.133 3.983 -7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.293 3.592 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.835 5.167 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.219 4.740 -9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.731 5.105 -10.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.439 7.101 -10.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.883 7.166 -9.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.418 6.812 -8.541 1.00 0.00 H new ATOM 420 N ASP A 31 -6.379 2.516 -5.405 1.00 0.00 N ATOM 421 CA ASP A 31 -7.271 1.527 -4.810 1.00 0.00 C ATOM 422 C ASP A 31 -6.860 0.114 -5.213 1.00 0.00 C ATOM 423 O ASP A 31 -7.017 -0.283 -6.367 1.00 0.00 O ATOM 424 CB ASP A 31 -8.716 1.792 -5.234 1.00 0.00 C ATOM 425 CG ASP A 31 -9.058 3.269 -5.235 1.00 0.00 C ATOM 426 OD1 ASP A 31 -8.838 3.930 -4.198 1.00 0.00 O ATOM 427 OD2 ASP A 31 -9.544 3.765 -6.273 1.00 0.00 O ATOM 0 H ASP A 31 -6.312 2.466 -6.422 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.198 1.612 -3.726 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.880 1.384 -6.231 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.392 1.266 -4.559 1.00 0.00 H new ATOM 432 N TRP A 32 -6.334 -0.639 -4.254 1.00 0.00 N ATOM 433 CA TRP A 32 -5.900 -2.007 -4.509 1.00 0.00 C ATOM 434 C TRP A 32 -6.765 -3.004 -3.746 1.00 0.00 C ATOM 435 O TRP A 32 -7.746 -2.626 -3.105 1.00 0.00 O ATOM 436 CB TRP A 32 -4.432 -2.181 -4.114 1.00 0.00 C ATOM 437 CG TRP A 32 -3.591 -0.977 -4.411 1.00 0.00 C ATOM 438 CD1 TRP A 32 -3.691 0.256 -3.832 1.00 0.00 C ATOM 439 CD2 TRP A 32 -2.523 -0.891 -5.360 1.00 0.00 C ATOM 440 NE1 TRP A 32 -2.750 1.104 -4.365 1.00 0.00 N ATOM 441 CE2 TRP A 32 -2.020 0.424 -5.303 1.00 0.00 C ATOM 442 CE3 TRP A 32 -1.941 -1.796 -6.251 1.00 0.00 C ATOM 443 CZ2 TRP A 32 -0.964 0.852 -6.105 1.00 0.00 C ATOM 444 CZ3 TRP A 32 -0.894 -1.370 -7.046 1.00 0.00 C ATOM 445 CH2 TRP A 32 -0.414 -0.056 -6.968 1.00 0.00 C ATOM 0 H TRP A 32 -6.198 -0.325 -3.293 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.008 -2.202 -5.576 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.374 -2.402 -3.048 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -4.021 -3.042 -4.641 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.405 0.525 -3.067 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -2.617 2.081 -4.104 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -2.303 -2.811 -6.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.593 1.865 -6.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.438 -2.062 -7.739 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.407 0.246 -7.602 1.00 0.00 H new ATOM 456 N HIS A 33 -6.397 -4.279 -3.819 1.00 0.00 N ATOM 457 CA HIS A 33 -7.140 -5.330 -3.133 1.00 0.00 C ATOM 458 C HIS A 33 -6.428 -5.753 -1.852 1.00 0.00 C ATOM 459 O HIS A 33 -5.410 -5.172 -1.474 1.00 0.00 O ATOM 460 CB HIS A 33 -7.321 -6.539 -4.053 1.00 0.00 C ATOM 461 CG HIS A 33 -8.559 -6.472 -4.893 1.00 0.00 C ATOM 462 ND1 HIS A 33 -8.534 -6.458 -6.271 1.00 0.00 N ATOM 463 CD2 HIS A 33 -9.866 -6.418 -4.541 1.00 0.00 C ATOM 464 CE1 HIS A 33 -9.771 -6.396 -6.732 1.00 0.00 C ATOM 465 NE2 HIS A 33 -10.598 -6.371 -5.702 1.00 0.00 N ATOM 0 H HIS A 33 -5.589 -4.609 -4.346 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.120 -4.934 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.452 -6.621 -4.706 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.351 -7.445 -3.447 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.692 -6.490 -6.846 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.259 -6.413 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.057 -6.370 -7.773 1.00 0.00 H new ATOM 473 N LYS A 34 -6.969 -6.768 -1.187 1.00 0.00 N ATOM 474 CA LYS A 34 -6.386 -7.270 0.051 1.00 0.00 C ATOM 475 C LYS A 34 -5.382 -8.383 -0.232 1.00 0.00 C ATOM 476 O LYS A 34 -4.506 -8.665 0.586 1.00 0.00 O ATOM 477 CB LYS A 34 -7.484 -7.785 0.984 1.00 0.00 C ATOM 478 CG LYS A 34 -8.441 -6.703 1.453 1.00 0.00 C ATOM 479 CD LYS A 34 -7.768 -5.745 2.422 1.00 0.00 C ATOM 480 CE LYS A 34 -7.615 -6.365 3.803 1.00 0.00 C ATOM 481 NZ LYS A 34 -6.826 -5.495 4.718 1.00 0.00 N ATOM 0 H LYS A 34 -7.811 -7.260 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.862 -6.446 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.051 -8.562 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.021 -8.251 1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.815 -6.148 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.304 -7.163 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.787 -5.465 2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.354 -4.829 2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.601 -6.543 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.126 -7.335 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.745 -5.953 5.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.876 -5.345 4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.305 -4.578 4.824 1.00 0.00 H new ATOM 495 N PHE A 35 -5.514 -9.011 -1.396 1.00 0.00 N ATOM 496 CA PHE A 35 -4.617 -10.093 -1.787 1.00 0.00 C ATOM 497 C PHE A 35 -3.823 -9.716 -3.034 1.00 0.00 C ATOM 498 O PHE A 35 -3.364 -10.585 -3.777 1.00 0.00 O ATOM 499 CB PHE A 35 -5.412 -11.375 -2.042 1.00 0.00 C ATOM 500 CG PHE A 35 -5.623 -12.205 -0.809 1.00 0.00 C ATOM 501 CD1 PHE A 35 -6.454 -11.762 0.208 1.00 0.00 C ATOM 502 CD2 PHE A 35 -4.990 -13.430 -0.665 1.00 0.00 C ATOM 503 CE1 PHE A 35 -6.649 -12.524 1.344 1.00 0.00 C ATOM 504 CE2 PHE A 35 -5.181 -14.196 0.469 1.00 0.00 C ATOM 505 CZ PHE A 35 -6.013 -13.743 1.474 1.00 0.00 C ATOM 0 H PHE A 35 -6.233 -8.790 -2.085 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.916 -10.265 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.382 -11.113 -2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.890 -11.974 -2.789 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.955 -10.810 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.340 -13.790 -1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.298 -12.167 2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.680 -15.148 0.569 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.166 -14.341 2.360 1.00 0.00 H new ATOM 515 N CYS A 36 -3.664 -8.416 -3.257 1.00 0.00 N ATOM 516 CA CYS A 36 -2.927 -7.923 -4.414 1.00 0.00 C ATOM 517 C CYS A 36 -1.672 -7.171 -3.979 1.00 0.00 C ATOM 518 O CYS A 36 -0.599 -7.345 -4.559 1.00 0.00 O ATOM 519 CB CYS A 36 -3.815 -7.008 -5.259 1.00 0.00 C ATOM 520 SG CYS A 36 -4.897 -7.893 -6.427 1.00 0.00 S ATOM 0 H CYS A 36 -4.036 -7.685 -2.651 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.626 -8.782 -5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.433 -6.404 -4.594 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.181 -6.320 -5.818 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.610 -7.034 -7.094 1.00 0.00 H new ATOM 525 N LEU A 37 -1.814 -6.337 -2.955 1.00 0.00 N ATOM 526 CA LEU A 37 -0.692 -5.559 -2.441 1.00 0.00 C ATOM 527 C LEU A 37 0.462 -6.470 -2.035 1.00 0.00 C ATOM 528 O LEU A 37 0.640 -6.778 -0.857 1.00 0.00 O ATOM 529 CB LEU A 37 -1.137 -4.716 -1.244 1.00 0.00 C ATOM 530 CG LEU A 37 -0.318 -3.454 -0.971 1.00 0.00 C ATOM 531 CD1 LEU A 37 -0.532 -2.430 -2.075 1.00 0.00 C ATOM 532 CD2 LEU A 37 -0.683 -2.864 0.384 1.00 0.00 C ATOM 0 H LEU A 37 -2.695 -6.182 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.346 -4.898 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.176 -4.425 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.109 -5.343 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 37 0.738 -3.725 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.059 -1.539 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.221 -2.854 -3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.588 -2.163 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.090 -1.967 0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.742 -2.608 0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.478 -3.595 1.166 1.00 0.00 H new ATOM 544 N LYS A 38 1.246 -6.896 -3.020 1.00 0.00 N ATOM 545 CA LYS A 38 2.387 -7.769 -2.767 1.00 0.00 C ATOM 546 C LYS A 38 3.479 -7.553 -3.809 1.00 0.00 C ATOM 547 O LYS A 38 3.220 -7.595 -5.012 1.00 0.00 O ATOM 548 CB LYS A 38 1.945 -9.234 -2.771 1.00 0.00 C ATOM 549 CG LYS A 38 1.252 -9.664 -1.489 1.00 0.00 C ATOM 550 CD LYS A 38 2.204 -9.636 -0.305 1.00 0.00 C ATOM 551 CE LYS A 38 1.796 -10.640 0.762 1.00 0.00 C ATOM 552 NZ LYS A 38 1.824 -12.038 0.247 1.00 0.00 N ATOM 0 H LYS A 38 1.112 -6.651 -4.001 1.00 0.00 H new ATOM 0 HA LYS A 38 2.792 -7.521 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.271 -9.399 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.817 -9.867 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.406 -9.005 -1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.851 -10.670 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.216 -9.856 -0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.223 -8.634 0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.467 -10.554 1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.793 -10.404 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.013 -12.693 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.905 -12.268 -0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.573 -12.129 -0.469 1.00 0.00 H new ATOM 566 N CYS A 39 4.701 -7.324 -3.341 1.00 0.00 N ATOM 567 CA CYS A 39 5.833 -7.103 -4.232 1.00 0.00 C ATOM 568 C CYS A 39 5.853 -8.138 -5.353 1.00 0.00 C ATOM 569 O CYS A 39 5.485 -9.295 -5.150 1.00 0.00 O ATOM 570 CB CYS A 39 7.145 -7.159 -3.448 1.00 0.00 C ATOM 571 SG CYS A 39 8.528 -6.283 -4.247 1.00 0.00 S ATOM 0 H CYS A 39 4.933 -7.287 -2.348 1.00 0.00 H new ATOM 0 HA CYS A 39 5.725 -6.114 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.983 -6.733 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.425 -8.202 -3.304 1.00 0.00 H new ATOM 0 HG CYS A 39 8.183 -5.935 -5.451 1.00 0.00 H new ATOM 576 N GLU A 40 6.286 -7.714 -6.536 1.00 0.00 N ATOM 577 CA GLU A 40 6.354 -8.604 -7.689 1.00 0.00 C ATOM 578 C GLU A 40 7.769 -9.141 -7.880 1.00 0.00 C ATOM 579 O GLU A 40 8.026 -9.937 -8.783 1.00 0.00 O ATOM 580 CB GLU A 40 5.899 -7.872 -8.954 1.00 0.00 C ATOM 581 CG GLU A 40 5.897 -8.748 -10.196 1.00 0.00 C ATOM 582 CD GLU A 40 5.081 -10.013 -10.016 1.00 0.00 C ATOM 583 OE1 GLU A 40 5.645 -11.021 -9.542 1.00 0.00 O ATOM 584 OE2 GLU A 40 3.877 -9.995 -10.348 1.00 0.00 O ATOM 0 H GLU A 40 6.595 -6.760 -6.721 1.00 0.00 H new ATOM 0 HA GLU A 40 5.687 -9.446 -7.505 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.895 -7.479 -8.795 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.553 -7.017 -9.124 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.499 -8.180 -11.036 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.923 -9.015 -10.450 1.00 0.00 H new ATOM 591 N ARG A 41 8.684 -8.700 -7.022 1.00 0.00 N ATOM 592 CA ARG A 41 10.073 -9.134 -7.097 1.00 0.00 C ATOM 593 C ARG A 41 10.421 -10.048 -5.925 1.00 0.00 C ATOM 594 O ARG A 41 10.868 -11.179 -6.118 1.00 0.00 O ATOM 595 CB ARG A 41 11.008 -7.923 -7.108 1.00 0.00 C ATOM 596 CG ARG A 41 12.422 -8.249 -7.562 1.00 0.00 C ATOM 597 CD ARG A 41 13.407 -7.174 -7.133 1.00 0.00 C ATOM 598 NE ARG A 41 14.785 -7.657 -7.146 1.00 0.00 N ATOM 599 CZ ARG A 41 15.547 -7.677 -8.234 1.00 0.00 C ATOM 600 NH1 ARG A 41 15.066 -7.242 -9.391 1.00 0.00 N ATOM 601 NH2 ARG A 41 16.791 -8.132 -8.167 1.00 0.00 N ATOM 0 H ARG A 41 8.488 -8.043 -6.267 1.00 0.00 H new ATOM 0 HA ARG A 41 10.203 -9.694 -8.023 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.592 -7.159 -7.765 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.047 -7.495 -6.106 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.726 -9.210 -7.146 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.442 -8.351 -8.647 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.318 -6.315 -7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.153 -6.829 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 41 15.184 -7.998 -6.272 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.110 -6.891 -9.446 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.652 -7.258 -10.225 1.00 0.00 H new ATOM 0 HH21 ARG A 41 17.164 -8.467 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.374 -8.147 -9.004 1.00 0.00 H new ATOM 615 N CYS A 42 10.213 -9.550 -4.711 1.00 0.00 N ATOM 616 CA CYS A 42 10.504 -10.319 -3.508 1.00 0.00 C ATOM 617 C CYS A 42 9.266 -11.071 -3.030 1.00 0.00 C ATOM 618 O CYS A 42 9.367 -12.042 -2.280 1.00 0.00 O ATOM 619 CB CYS A 42 11.015 -9.397 -2.399 1.00 0.00 C ATOM 620 SG CYS A 42 9.729 -8.337 -1.663 1.00 0.00 S ATOM 0 H CYS A 42 9.843 -8.616 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 42 11.278 -11.047 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 42 11.463 -10.005 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.805 -8.764 -2.803 1.00 0.00 H new ATOM 0 HG CYS A 42 9.348 -7.449 -2.533 1.00 0.00 H new ATOM 625 N SER A 43 8.097 -10.615 -3.469 1.00 0.00 N ATOM 626 CA SER A 43 6.838 -11.242 -3.084 1.00 0.00 C ATOM 627 C SER A 43 6.678 -11.252 -1.566 1.00 0.00 C ATOM 628 O SER A 43 6.347 -12.277 -0.971 1.00 0.00 O ATOM 629 CB SER A 43 6.769 -12.672 -3.624 1.00 0.00 C ATOM 630 OG SER A 43 6.775 -12.682 -5.041 1.00 0.00 O ATOM 0 H SER A 43 7.996 -9.813 -4.092 1.00 0.00 H new ATOM 0 HA SER A 43 6.024 -10.659 -3.515 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.616 -13.247 -3.249 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.866 -13.159 -3.257 1.00 0.00 H new ATOM 0 HG SER A 43 6.732 -13.607 -5.362 1.00 0.00 H new ATOM 636 N LYS A 44 6.916 -10.101 -0.946 1.00 0.00 N ATOM 637 CA LYS A 44 6.798 -9.974 0.502 1.00 0.00 C ATOM 638 C LYS A 44 5.614 -9.088 0.876 1.00 0.00 C ATOM 639 O LYS A 44 5.164 -8.264 0.078 1.00 0.00 O ATOM 640 CB LYS A 44 8.087 -9.395 1.090 1.00 0.00 C ATOM 641 CG LYS A 44 8.334 -9.803 2.533 1.00 0.00 C ATOM 642 CD LYS A 44 8.914 -11.205 2.624 1.00 0.00 C ATOM 643 CE LYS A 44 9.421 -11.508 4.026 1.00 0.00 C ATOM 644 NZ LYS A 44 9.458 -12.971 4.297 1.00 0.00 N ATOM 0 H LYS A 44 7.192 -9.243 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 44 6.631 -10.968 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.931 -9.717 0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.047 -8.307 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.017 -9.094 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.398 -9.758 3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.153 -11.934 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.731 -11.309 1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.420 -11.090 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.779 -11.019 4.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.809 -13.137 5.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.500 -13.366 4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.091 -13.435 3.614 1.00 0.00 H new ATOM 658 N THR A 45 5.112 -9.261 2.095 1.00 0.00 N ATOM 659 CA THR A 45 3.980 -8.478 2.574 1.00 0.00 C ATOM 660 C THR A 45 4.334 -6.997 2.661 1.00 0.00 C ATOM 661 O THR A 45 5.302 -6.618 3.321 1.00 0.00 O ATOM 662 CB THR A 45 3.507 -8.963 3.957 1.00 0.00 C ATOM 663 OG1 THR A 45 3.329 -10.383 3.943 1.00 0.00 O ATOM 664 CG2 THR A 45 2.202 -8.287 4.350 1.00 0.00 C ATOM 0 H THR A 45 5.472 -9.937 2.769 1.00 0.00 H new ATOM 0 HA THR A 45 3.173 -8.615 1.854 1.00 0.00 H new ATOM 0 HB THR A 45 4.269 -8.700 4.690 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.030 -10.684 4.826 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.887 -8.645 5.330 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.348 -7.208 4.388 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.434 -8.523 3.614 1.00 0.00 H new ATOM 672 N LEU A 46 3.544 -6.165 1.992 1.00 0.00 N ATOM 673 CA LEU A 46 3.773 -4.724 1.994 1.00 0.00 C ATOM 674 C LEU A 46 2.643 -3.994 2.714 1.00 0.00 C ATOM 675 O LEU A 46 1.529 -4.507 2.825 1.00 0.00 O ATOM 676 CB LEU A 46 3.900 -4.206 0.561 1.00 0.00 C ATOM 677 CG LEU A 46 4.975 -4.869 -0.300 1.00 0.00 C ATOM 678 CD1 LEU A 46 4.695 -4.636 -1.777 1.00 0.00 C ATOM 679 CD2 LEU A 46 6.354 -4.345 0.072 1.00 0.00 C ATOM 0 H LEU A 46 2.739 -6.463 1.441 1.00 0.00 H new ATOM 0 HA LEU A 46 4.704 -4.529 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.938 -4.330 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.103 -3.136 0.600 1.00 0.00 H new ATOM 0 HG LEU A 46 4.953 -5.942 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.471 -5.115 -2.374 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.725 -5.060 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.689 -3.565 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.107 -4.828 -0.551 1.00 0.00 H new ATOM 0 HD22 LEU A 46 6.389 -3.267 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.556 -4.564 1.121 1.00 0.00 H new ATOM 691 N THR A 47 2.937 -2.792 3.199 1.00 0.00 N ATOM 692 CA THR A 47 1.947 -1.990 3.906 1.00 0.00 C ATOM 693 C THR A 47 1.278 -0.990 2.970 1.00 0.00 C ATOM 694 O THR A 47 1.932 -0.317 2.172 1.00 0.00 O ATOM 695 CB THR A 47 2.579 -1.228 5.086 1.00 0.00 C ATOM 696 OG1 THR A 47 3.295 -2.137 5.929 1.00 0.00 O ATOM 697 CG2 THR A 47 1.514 -0.507 5.898 1.00 0.00 C ATOM 0 H THR A 47 3.854 -2.352 3.115 1.00 0.00 H new ATOM 0 HA THR A 47 1.197 -2.682 4.290 1.00 0.00 H new ATOM 0 HB THR A 47 3.269 -0.487 4.683 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.695 -1.644 6.676 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.985 0.024 6.726 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.991 0.206 5.260 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.802 -1.233 6.291 1.00 0.00 H new ATOM 705 N PRO A 48 -0.056 -0.888 3.066 1.00 0.00 N ATOM 706 CA PRO A 48 -0.841 0.030 2.236 1.00 0.00 C ATOM 707 C PRO A 48 -0.604 1.491 2.602 1.00 0.00 C ATOM 708 O PRO A 48 -1.261 2.033 3.490 1.00 0.00 O ATOM 709 CB PRO A 48 -2.288 -0.370 2.538 1.00 0.00 C ATOM 710 CG PRO A 48 -2.237 -0.980 3.896 1.00 0.00 C ATOM 711 CD PRO A 48 -0.899 -1.659 3.995 1.00 0.00 C ATOM 0 HA PRO A 48 -0.574 -0.044 1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.950 0.495 2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -2.665 -1.078 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.347 -0.220 4.670 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.048 -1.695 4.034 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.508 -1.629 5.012 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.959 -2.709 3.707 1.00 0.00 H new ATOM 719 N GLY A 49 0.339 2.124 1.911 1.00 0.00 N ATOM 720 CA GLY A 49 0.645 3.517 2.179 1.00 0.00 C ATOM 721 C GLY A 49 2.069 3.716 2.658 1.00 0.00 C ATOM 722 O GLY A 49 2.310 4.425 3.634 1.00 0.00 O ATOM 0 H GLY A 49 0.896 1.697 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.485 4.102 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.045 3.899 2.931 1.00 0.00 H new ATOM 726 N GLY A 50 3.017 3.086 1.971 1.00 0.00 N ATOM 727 CA GLY A 50 4.413 3.208 2.349 1.00 0.00 C ATOM 728 C GLY A 50 5.312 2.284 1.552 1.00 0.00 C ATOM 729 O GLY A 50 6.110 1.539 2.122 1.00 0.00 O ATOM 0 H GLY A 50 2.843 2.493 1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.737 4.239 2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.519 2.987 3.411 1.00 0.00 H new ATOM 733 N HIS A 51 5.184 2.330 0.230 1.00 0.00 N ATOM 734 CA HIS A 51 5.991 1.488 -0.646 1.00 0.00 C ATOM 735 C HIS A 51 6.212 2.165 -1.996 1.00 0.00 C ATOM 736 O HIS A 51 5.552 3.150 -2.323 1.00 0.00 O ATOM 737 CB HIS A 51 5.317 0.131 -0.847 1.00 0.00 C ATOM 738 CG HIS A 51 4.158 0.171 -1.795 1.00 0.00 C ATOM 739 ND1 HIS A 51 4.283 0.526 -3.121 1.00 0.00 N ATOM 740 CD2 HIS A 51 2.847 -0.103 -1.601 1.00 0.00 C ATOM 741 CE1 HIS A 51 3.098 0.471 -3.703 1.00 0.00 C ATOM 742 NE2 HIS A 51 2.209 0.091 -2.802 1.00 0.00 N ATOM 0 H HIS A 51 4.529 2.941 -0.258 1.00 0.00 H new ATOM 0 HA HIS A 51 6.961 1.336 -0.172 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.055 -0.580 -1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.973 -0.241 0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.388 -0.416 -0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.891 0.698 -4.738 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.211 -0.037 -2.971 1.00 0.00 H new ATOM 750 N ALA A 52 7.146 1.628 -2.775 1.00 0.00 N ATOM 751 CA ALA A 52 7.453 2.179 -4.089 1.00 0.00 C ATOM 752 C ALA A 52 6.644 1.483 -5.179 1.00 0.00 C ATOM 753 O ALA A 52 6.229 0.336 -5.018 1.00 0.00 O ATOM 754 CB ALA A 52 8.942 2.059 -4.377 1.00 0.00 C ATOM 0 H ALA A 52 7.703 0.813 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 52 7.178 3.234 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.157 2.474 -5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.504 2.608 -3.621 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.233 1.009 -4.355 1.00 0.00 H new ATOM 760 N GLU A 53 6.424 2.186 -6.286 1.00 0.00 N ATOM 761 CA GLU A 53 5.663 1.634 -7.401 1.00 0.00 C ATOM 762 C GLU A 53 6.381 1.880 -8.724 1.00 0.00 C ATOM 763 O GLU A 53 6.847 2.988 -8.995 1.00 0.00 O ATOM 764 CB GLU A 53 4.263 2.250 -7.446 1.00 0.00 C ATOM 765 CG GLU A 53 4.261 3.734 -7.775 1.00 0.00 C ATOM 766 CD GLU A 53 2.973 4.420 -7.364 1.00 0.00 C ATOM 767 OE1 GLU A 53 1.930 3.737 -7.299 1.00 0.00 O ATOM 768 OE2 GLU A 53 3.008 5.642 -7.107 1.00 0.00 O ATOM 0 H GLU A 53 6.761 3.137 -6.434 1.00 0.00 H new ATOM 0 HA GLU A 53 5.574 0.558 -7.250 1.00 0.00 H new ATOM 0 HB2 GLU A 53 3.666 1.721 -8.189 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.778 2.100 -6.482 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.101 4.215 -7.273 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.412 3.865 -8.846 1.00 0.00 H new ATOM 775 N HIS A 54 6.468 0.839 -9.546 1.00 0.00 N ATOM 776 CA HIS A 54 7.130 0.941 -10.842 1.00 0.00 C ATOM 777 C HIS A 54 6.416 0.086 -11.885 1.00 0.00 C ATOM 778 O HIS A 54 6.299 -1.129 -11.730 1.00 0.00 O ATOM 779 CB HIS A 54 8.592 0.511 -10.727 1.00 0.00 C ATOM 780 CG HIS A 54 9.177 0.025 -12.017 1.00 0.00 C ATOM 781 ND1 HIS A 54 9.309 0.825 -13.133 1.00 0.00 N ATOM 782 CD2 HIS A 54 9.668 -1.187 -12.366 1.00 0.00 C ATOM 783 CE1 HIS A 54 9.854 0.125 -14.112 1.00 0.00 C ATOM 784 NE2 HIS A 54 10.082 -1.099 -13.672 1.00 0.00 N ATOM 0 H HIS A 54 6.089 -0.085 -9.338 1.00 0.00 H new ATOM 0 HA HIS A 54 7.090 1.982 -11.162 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.182 1.353 -10.364 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.672 -0.279 -9.981 1.00 0.00 H new ATOM 0 HD2 HIS A 54 9.724 -2.061 -11.734 1.00 0.00 H new ATOM 0 HE1 HIS A 54 10.075 0.491 -15.103 1.00 0.00 H new ATOM 0 HE2 HIS A 54 10.498 -1.856 -14.214 1.00 0.00 H new ATOM 792 N ASP A 55 5.942 0.730 -12.946 1.00 0.00 N ATOM 793 CA ASP A 55 5.240 0.028 -14.015 1.00 0.00 C ATOM 794 C ASP A 55 3.926 -0.558 -13.509 1.00 0.00 C ATOM 795 O ASP A 55 3.429 -1.549 -14.044 1.00 0.00 O ATOM 796 CB ASP A 55 6.121 -1.082 -14.589 1.00 0.00 C ATOM 797 CG ASP A 55 5.693 -1.499 -15.983 1.00 0.00 C ATOM 798 OD1 ASP A 55 4.472 -1.609 -16.220 1.00 0.00 O ATOM 799 OD2 ASP A 55 6.579 -1.716 -16.836 1.00 0.00 O ATOM 0 H ASP A 55 6.031 1.736 -13.089 1.00 0.00 H new ATOM 0 HA ASP A 55 5.016 0.747 -14.803 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.156 -0.742 -14.616 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.087 -1.948 -13.927 1.00 0.00 H new ATOM 804 N GLY A 56 3.368 0.060 -12.472 1.00 0.00 N ATOM 805 CA GLY A 56 2.117 -0.416 -11.910 1.00 0.00 C ATOM 806 C GLY A 56 2.327 -1.439 -10.812 1.00 0.00 C ATOM 807 O GLY A 56 1.485 -1.593 -9.927 1.00 0.00 O ATOM 0 H GLY A 56 3.760 0.881 -12.011 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.556 0.430 -11.512 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.511 -0.856 -12.702 1.00 0.00 H new ATOM 811 N LYS A 57 3.453 -2.142 -10.868 1.00 0.00 N ATOM 812 CA LYS A 57 3.773 -3.157 -9.871 1.00 0.00 C ATOM 813 C LYS A 57 4.575 -2.557 -8.722 1.00 0.00 C ATOM 814 O LYS A 57 5.556 -1.841 -8.925 1.00 0.00 O ATOM 815 CB LYS A 57 4.559 -4.303 -10.513 1.00 0.00 C ATOM 816 CG LYS A 57 3.828 -4.972 -11.664 1.00 0.00 C ATOM 817 CD LYS A 57 2.745 -5.914 -11.165 1.00 0.00 C ATOM 818 CE LYS A 57 1.836 -6.368 -12.296 1.00 0.00 C ATOM 819 NZ LYS A 57 0.780 -5.362 -12.597 1.00 0.00 N ATOM 0 H LYS A 57 4.160 -2.027 -11.594 1.00 0.00 H new ATOM 0 HA LYS A 57 2.836 -3.546 -9.472 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.514 -3.920 -10.873 1.00 0.00 H new ATOM 0 HB3 LYS A 57 4.782 -5.051 -9.752 1.00 0.00 H new ATOM 0 HG2 LYS A 57 3.383 -4.211 -12.305 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.540 -5.526 -12.275 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.206 -6.783 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.152 -5.415 -10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.432 -6.548 -13.191 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.369 -7.316 -12.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.044 -5.838 -13.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.494 -4.886 -11.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.152 -4.658 -13.267 1.00 0.00 H new ATOM 833 N PRO A 58 4.153 -2.856 -7.484 1.00 0.00 N ATOM 834 CA PRO A 58 4.820 -2.357 -6.278 1.00 0.00 C ATOM 835 C PRO A 58 6.190 -2.993 -6.069 1.00 0.00 C ATOM 836 O PRO A 58 6.427 -4.130 -6.476 1.00 0.00 O ATOM 837 CB PRO A 58 3.866 -2.762 -5.152 1.00 0.00 C ATOM 838 CG PRO A 58 3.124 -3.938 -5.688 1.00 0.00 C ATOM 839 CD PRO A 58 2.991 -3.704 -7.167 1.00 0.00 C ATOM 0 HA PRO A 58 5.009 -1.285 -6.330 1.00 0.00 H new ATOM 0 HB2 PRO A 58 4.412 -3.019 -4.244 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.187 -1.948 -4.897 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.662 -4.864 -5.486 1.00 0.00 H new ATOM 0 HG3 PRO A 58 2.145 -4.029 -5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 58 3.012 -4.640 -7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 58 2.052 -3.207 -7.413 1.00 0.00 H new ATOM 847 N PHE A 59 7.090 -2.251 -5.431 1.00 0.00 N ATOM 848 CA PHE A 59 8.438 -2.742 -5.169 1.00 0.00 C ATOM 849 C PHE A 59 9.046 -2.041 -3.957 1.00 0.00 C ATOM 850 O PHE A 59 8.989 -0.817 -3.841 1.00 0.00 O ATOM 851 CB PHE A 59 9.329 -2.530 -6.394 1.00 0.00 C ATOM 852 CG PHE A 59 8.850 -3.260 -7.617 1.00 0.00 C ATOM 853 CD1 PHE A 59 9.130 -4.606 -7.791 1.00 0.00 C ATOM 854 CD2 PHE A 59 8.119 -2.600 -8.591 1.00 0.00 C ATOM 855 CE1 PHE A 59 8.691 -5.279 -8.915 1.00 0.00 C ATOM 856 CE2 PHE A 59 7.677 -3.268 -9.718 1.00 0.00 C ATOM 857 CZ PHE A 59 7.962 -4.610 -9.879 1.00 0.00 C ATOM 0 H PHE A 59 6.910 -1.308 -5.086 1.00 0.00 H new ATOM 0 HA PHE A 59 8.373 -3.809 -4.956 1.00 0.00 H new ATOM 0 HB2 PHE A 59 9.382 -1.464 -6.615 1.00 0.00 H new ATOM 0 HB3 PHE A 59 10.341 -2.858 -6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 59 9.698 -5.135 -7.040 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.892 -1.551 -8.469 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.918 -6.328 -9.040 1.00 0.00 H new ATOM 0 HE2 PHE A 59 7.110 -2.741 -10.471 1.00 0.00 H new ATOM 0 HZ PHE A 59 7.616 -5.135 -10.757 1.00 0.00 H new ATOM 867 N CYS A 60 9.626 -2.827 -3.056 1.00 0.00 N ATOM 868 CA CYS A 60 10.244 -2.285 -1.852 1.00 0.00 C ATOM 869 C CYS A 60 11.238 -1.181 -2.201 1.00 0.00 C ATOM 870 O CYS A 60 11.727 -1.105 -3.329 1.00 0.00 O ATOM 871 CB CYS A 60 10.950 -3.395 -1.071 1.00 0.00 C ATOM 872 SG CYS A 60 9.915 -4.863 -0.766 1.00 0.00 S ATOM 0 H CYS A 60 9.681 -3.842 -3.137 1.00 0.00 H new ATOM 0 HA CYS A 60 9.457 -1.858 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.842 -3.700 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 60 11.285 -2.995 -0.114 1.00 0.00 H new ATOM 0 HG CYS A 60 10.600 -5.746 -0.102 1.00 0.00 H new ATOM 877 N HIS A 61 11.534 -0.328 -1.225 1.00 0.00 N ATOM 878 CA HIS A 61 12.471 0.771 -1.429 1.00 0.00 C ATOM 879 C HIS A 61 13.788 0.262 -2.008 1.00 0.00 C ATOM 880 O HIS A 61 14.372 0.887 -2.893 1.00 0.00 O ATOM 881 CB HIS A 61 12.728 1.500 -0.110 1.00 0.00 C ATOM 882 CG HIS A 61 11.583 2.357 0.334 1.00 0.00 C ATOM 883 ND1 HIS A 61 11.240 3.537 -0.291 1.00 0.00 N ATOM 884 CD2 HIS A 61 10.699 2.199 1.347 1.00 0.00 C ATOM 885 CE1 HIS A 61 10.196 4.069 0.319 1.00 0.00 C ATOM 886 NE2 HIS A 61 9.848 3.276 1.317 1.00 0.00 N ATOM 0 H HIS A 61 11.139 -0.377 -0.286 1.00 0.00 H new ATOM 0 HA HIS A 61 12.027 1.468 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 61 12.943 0.765 0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 61 13.617 2.122 -0.215 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.669 1.378 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.710 4.995 0.048 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.073 3.438 1.960 1.00 0.00 H new ATOM 894 N LYS A 62 14.250 -0.876 -1.501 1.00 0.00 N ATOM 895 CA LYS A 62 15.498 -1.470 -1.968 1.00 0.00 C ATOM 896 C LYS A 62 15.809 -2.752 -1.202 1.00 0.00 C ATOM 897 O LYS A 62 15.332 -2.970 -0.089 1.00 0.00 O ATOM 898 CB LYS A 62 16.651 -0.476 -1.809 1.00 0.00 C ATOM 899 CG LYS A 62 16.634 0.268 -0.485 1.00 0.00 C ATOM 900 CD LYS A 62 17.880 1.121 -0.309 1.00 0.00 C ATOM 901 CE LYS A 62 18.265 1.249 1.157 1.00 0.00 C ATOM 902 NZ LYS A 62 19.204 2.382 1.387 1.00 0.00 N ATOM 0 H LYS A 62 13.780 -1.405 -0.767 1.00 0.00 H new ATOM 0 HA LYS A 62 15.382 -1.716 -3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 62 17.596 -1.011 -1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 62 16.611 0.247 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 62 15.748 0.901 -0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 62 16.563 -0.447 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 62 18.706 0.679 -0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 62 17.706 2.112 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 62 17.367 1.394 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 62 18.727 0.321 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 19.442 2.436 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 20.072 2.231 0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 18.754 3.271 1.090 1.00 0.00 H new ATOM 916 N PRO A 63 16.630 -3.621 -1.811 1.00 0.00 N ATOM 917 CA PRO A 63 17.204 -3.372 -3.137 1.00 0.00 C ATOM 918 C PRO A 63 16.156 -3.436 -4.243 1.00 0.00 C ATOM 919 O PRO A 63 16.379 -2.951 -5.352 1.00 0.00 O ATOM 920 CB PRO A 63 18.223 -4.503 -3.300 1.00 0.00 C ATOM 921 CG PRO A 63 17.723 -5.594 -2.418 1.00 0.00 C ATOM 922 CD PRO A 63 17.060 -4.914 -1.252 1.00 0.00 C ATOM 0 HA PRO A 63 17.637 -2.375 -3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 63 18.288 -4.831 -4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 63 19.222 -4.182 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 63 17.018 -6.233 -2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 63 18.542 -6.232 -2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 63 16.214 -5.491 -0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 63 17.750 -4.782 -0.418 1.00 0.00 H new ATOM 930 N CYS A 64 15.012 -4.038 -3.934 1.00 0.00 N ATOM 931 CA CYS A 64 13.929 -4.165 -4.902 1.00 0.00 C ATOM 932 C CYS A 64 13.940 -3.000 -5.887 1.00 0.00 C ATOM 933 O CYS A 64 14.372 -3.144 -7.031 1.00 0.00 O ATOM 934 CB CYS A 64 12.580 -4.228 -4.183 1.00 0.00 C ATOM 935 SG CYS A 64 12.346 -5.724 -3.170 1.00 0.00 S ATOM 0 H CYS A 64 14.811 -4.445 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 64 14.079 -5.089 -5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 64 12.480 -3.350 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 64 11.783 -4.176 -4.924 1.00 0.00 H new ATOM 0 HG CYS A 64 11.357 -5.540 -2.347 1.00 0.00 H new ATOM 940 N TYR A 65 13.461 -1.846 -5.434 1.00 0.00 N ATOM 941 CA TYR A 65 13.413 -0.656 -6.276 1.00 0.00 C ATOM 942 C TYR A 65 14.819 -0.203 -6.659 1.00 0.00 C ATOM 943 O TYR A 65 15.137 -0.061 -7.839 1.00 0.00 O ATOM 944 CB TYR A 65 12.680 0.475 -5.553 1.00 0.00 C ATOM 945 CG TYR A 65 12.348 1.649 -6.447 1.00 0.00 C ATOM 946 CD1 TYR A 65 11.173 1.673 -7.187 1.00 0.00 C ATOM 947 CD2 TYR A 65 13.210 2.734 -6.550 1.00 0.00 C ATOM 948 CE1 TYR A 65 10.866 2.743 -8.005 1.00 0.00 C ATOM 949 CE2 TYR A 65 12.910 3.809 -7.365 1.00 0.00 C ATOM 950 CZ TYR A 65 11.738 3.809 -8.090 1.00 0.00 C ATOM 951 OH TYR A 65 11.435 4.877 -8.903 1.00 0.00 O ATOM 0 H TYR A 65 13.101 -1.710 -4.489 1.00 0.00 H new ATOM 0 HA TYR A 65 12.871 -0.908 -7.188 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.758 0.083 -5.124 1.00 0.00 H new ATOM 0 HB3 TYR A 65 13.295 0.823 -4.723 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.488 0.841 -7.122 1.00 0.00 H new ATOM 0 HD2 TYR A 65 14.130 2.737 -5.984 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.949 2.745 -8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 65 13.591 4.645 -7.433 1.00 0.00 H new ATOM 0 HH TYR A 65 12.152 5.543 -8.849 1.00 0.00 H new ATOM 961 N ALA A 66 15.656 0.021 -5.652 1.00 0.00 N ATOM 962 CA ALA A 66 17.029 0.456 -5.882 1.00 0.00 C ATOM 963 C ALA A 66 17.612 -0.204 -7.127 1.00 0.00 C ATOM 964 O ALA A 66 17.912 0.466 -8.116 1.00 0.00 O ATOM 965 CB ALA A 66 17.890 0.148 -4.666 1.00 0.00 C ATOM 0 H ALA A 66 15.408 -0.091 -4.669 1.00 0.00 H new ATOM 0 HA ALA A 66 17.021 1.534 -6.044 1.00 0.00 H new ATOM 0 HB1 ALA A 66 18.912 0.478 -4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 66 17.492 0.671 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 66 17.884 -0.926 -4.478 1.00 0.00 H new ATOM 971 N THR A 67 17.772 -1.523 -7.072 1.00 0.00 N ATOM 972 CA THR A 67 18.322 -2.273 -8.194 1.00 0.00 C ATOM 973 C THR A 67 17.670 -1.855 -9.507 1.00 0.00 C ATOM 974 O THR A 67 18.322 -1.281 -10.380 1.00 0.00 O ATOM 975 CB THR A 67 18.134 -3.790 -8.001 1.00 0.00 C ATOM 976 OG1 THR A 67 18.793 -4.217 -6.804 1.00 0.00 O ATOM 977 CG2 THR A 67 18.686 -4.559 -9.192 1.00 0.00 C ATOM 0 H THR A 67 17.528 -2.093 -6.262 1.00 0.00 H new ATOM 0 HA THR A 67 19.388 -2.048 -8.233 1.00 0.00 H new ATOM 0 HB THR A 67 17.066 -3.994 -7.920 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.667 -5.182 -6.688 1.00 0.00 H new ATOM 0 HG21 THR A 67 18.542 -5.628 -9.033 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.162 -4.253 -10.097 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.750 -4.348 -9.300 1.00 0.00 H new ATOM 985 N LEU A 68 16.380 -2.146 -9.641 1.00 0.00 N ATOM 986 CA LEU A 68 15.639 -1.799 -10.848 1.00 0.00 C ATOM 987 C LEU A 68 16.090 -0.448 -11.395 1.00 0.00 C ATOM 988 O LEU A 68 16.363 -0.308 -12.587 1.00 0.00 O ATOM 989 CB LEU A 68 14.138 -1.769 -10.558 1.00 0.00 C ATOM 990 CG LEU A 68 13.531 -3.068 -10.027 1.00 0.00 C ATOM 991 CD1 LEU A 68 12.208 -2.793 -9.330 1.00 0.00 C ATOM 992 CD2 LEU A 68 13.342 -4.069 -11.158 1.00 0.00 C ATOM 0 H LEU A 68 15.826 -2.621 -8.928 1.00 0.00 H new ATOM 0 HA LEU A 68 15.842 -2.561 -11.601 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.944 -0.978 -9.834 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.616 -1.496 -11.475 1.00 0.00 H new ATOM 0 HG LEU A 68 14.219 -3.498 -9.299 1.00 0.00 H new ATOM 0 HD11 LEU A 68 11.791 -3.729 -8.959 1.00 0.00 H new ATOM 0 HD12 LEU A 68 12.371 -2.112 -8.495 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.512 -2.340 -10.036 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.909 -4.988 -10.762 1.00 0.00 H new ATOM 0 HD22 LEU A 68 12.674 -3.647 -11.909 1.00 0.00 H new ATOM 0 HD23 LEU A 68 14.307 -4.290 -11.614 1.00 0.00 H new ATOM 1004 N PHE A 69 16.169 0.544 -10.514 1.00 0.00 N ATOM 1005 CA PHE A 69 16.588 1.885 -10.907 1.00 0.00 C ATOM 1006 C PHE A 69 18.023 2.157 -10.466 1.00 0.00 C ATOM 1007 O PHE A 69 18.259 2.731 -9.404 1.00 0.00 O ATOM 1008 CB PHE A 69 15.649 2.933 -10.306 1.00 0.00 C ATOM 1009 CG PHE A 69 14.282 2.940 -10.927 1.00 0.00 C ATOM 1010 CD1 PHE A 69 13.372 1.935 -10.643 1.00 0.00 C ATOM 1011 CD2 PHE A 69 13.907 3.952 -11.796 1.00 0.00 C ATOM 1012 CE1 PHE A 69 12.113 1.939 -11.213 1.00 0.00 C ATOM 1013 CE2 PHE A 69 12.649 3.962 -12.368 1.00 0.00 C ATOM 1014 CZ PHE A 69 11.751 2.953 -12.078 1.00 0.00 C ATOM 0 H PHE A 69 15.948 0.445 -9.523 1.00 0.00 H new ATOM 0 HA PHE A 69 16.543 1.949 -11.994 1.00 0.00 H new ATOM 0 HB2 PHE A 69 15.552 2.751 -9.236 1.00 0.00 H new ATOM 0 HB3 PHE A 69 16.097 3.920 -10.422 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.650 1.139 -9.968 1.00 0.00 H new ATOM 0 HD2 PHE A 69 14.606 4.742 -12.029 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.413 1.150 -10.982 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.368 4.758 -13.041 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.769 2.957 -12.527 1.00 0.00 H new